Entering Link 1 = C:\G09W\l1.exe PID= 4144. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=E:\3rd_Year_Comp_Labs_Mod3\Diels Alder\RSG_cButadiene_TS_Opt_QST3.chk ----------------------------- # opt=(qst3,noeigen) hf/3-21g ----------------------------- 1/5=1,11=1,18=20,27=203,38=1/1,3; 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=1,11=1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,27=203/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- c_Butadiene_QST3 ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.13858 0.05344 0.34286 C -1.21662 0.05344 0.34286 C -1.914 1.26142 0.34218 C -1.23637 2.43504 0.34121 C -0.03612 2.26702 -0.95737 C 0.66101 1.10731 -0.88224 H 0.67174 0.98114 0.34335 H 0.67724 -0.87108 0.34238 H -1.76638 -0.89888 0.34331 H -3.01361 1.2616 0.342 H -1.76767 3.36381 0.34048 H -0.16638 2.43289 0.34118 H 0.47496 3.20625 -0.918 H -1.10126 2.24337 -1.05639 H 1.72778 1.12436 -0.80099 H 0.14287 0.17139 -0.90424 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.26806 3.2896 -0.68647 C -1.31271 2.74137 0.28535 C -1.24093 1.39322 0.51987 C 0.01645 0.60886 0.0425 C 1.17513 1.49627 0.43042 C 1.17076 2.83255 -0.33527 H -0.55624 2.88388 -1.6337 H -0.26017 4.35859 -0.73214 H -2.08322 3.35403 0.70471 H -2.04233 0.88531 1.01451 H -0.01053 0.40309 -1.00718 H 0.0877 -0.31808 0.57223 H 2.12378 1.02388 0.28273 H 1.02394 1.69541 1.4708 H 1.68749 2.77901 -1.27069 H 1.66566 3.52017 0.3183 ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.65519 0.21862 -0.04633 C -0.87336 0.30371 0.00003 C -1.3493 1.62033 0.00075 C -0.22849 2.66312 -0.04632 C 0.68695 2.4012 1.28896 C 1.19098 1.00513 1.28931 H 1.06179 -0.76926 0.01418 H 0.89015 0.64323 -0.99996 H -1.24746 -0.75166 0.0151 H -2.31176 2.19253 0.01621 H 0.22315 2.48669 -1.00015 H -0.5474 3.68269 0.01419 H 1.54335 3.12262 1.30182 H 0.07299 2.59196 2.20583 H 2.31069 0.99718 1.30322 H 0.83965 0.46629 2.20594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5316 1.3552 1.5285 estimate D2E/DX2 ! ! R2 R(1,6) 1.64 1.6984 1.55 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R5 R(1,16) 2.2733 1.2527 2.1913 estimate D2E/DX2 ! ! R6 R(2,3) 1.4 1.3948 1.3703 estimate D2E/DX2 ! ! R7 R(2,9) 1.1198 1.0996 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.5316 1.3552 1.5569 estimate D2E/DX2 ! ! R9 R(3,10) 1.1198 1.0996 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.64 1.7763 1.5101 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R12 R(4,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R13 R(5,6) 1.4843 1.3552 1.5401 estimate D2E/DX2 ! ! R14 R(5,12) 2.1888 1.3156 2.12 estimate D2E/DX2 ! ! R15 R(5,13) 1.1198 1.07 1.07 estimate D2E/DX2 ! ! R16 R(5,14) 1.1198 1.07 1.07 estimate D2E/DX2 ! ! R17 R(6,7) 2.1889 1.2321 2.1613 estimate D2E/DX2 ! ! R18 R(6,15) 1.1198 1.07 1.07 estimate D2E/DX2 ! ! R19 R(6,16) 1.1198 1.07 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 105.9469 107.9151 112.6193 estimate D2E/DX2 ! ! A2 A(2,1,7) 115.3931 119.8865 104.051 estimate D2E/DX2 ! ! A3 A(2,1,8) 102.9488 120.2269 112.9866 estimate D2E/DX2 ! ! A4 A(2,1,16) 92.5755 90.1962 110.4453 estimate D2E/DX2 ! ! A5 A(6,1,7) 105.8173 46.2949 109.803 estimate D2E/DX2 ! ! A6 A(6,1,8) 117.6316 112.3936 107.3027 estimate D2E/DX2 ! ! A7 A(7,1,8) 109.4712 119.8865 110.0612 estimate D2E/DX2 ! ! A8 A(7,1,16) 90.7863 85.2455 133.115 estimate D2E/DX2 ! ! A9 A(8,1,16) 145.278 94.5413 84.7178 estimate D2E/DX2 ! ! A10 A(1,2,3) 113.0505 119.9985 115.207 estimate D2E/DX2 ! ! A11 A(1,2,9) 106.3465 119.9972 122.4095 estimate D2E/DX2 ! ! A12 A(3,2,9) 140.6009 120.0043 122.2755 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.0478 120.0 119.044 estimate D2E/DX2 ! ! A14 A(2,3,10) 140.6005 120.008 120.4574 estimate D2E/DX2 ! ! A15 A(4,3,10) 106.349 119.992 120.4953 estimate D2E/DX2 ! ! A16 A(3,4,5) 105.9457 104.8614 104.1723 estimate D2E/DX2 ! ! A17 A(3,4,11) 102.9447 120.2269 112.1664 estimate D2E/DX2 ! ! A18 A(3,4,12) 115.3982 119.8865 109.7799 estimate D2E/DX2 ! ! A19 A(5,4,11) 117.6364 114.6531 112.6033 estimate D2E/DX2 ! ! A20 A(5,4,12) 105.8133 47.4739 109.3177 estimate D2E/DX2 ! ! A21 A(11,4,12) 109.4712 119.8865 108.7086 estimate D2E/DX2 ! ! A22 A(4,5,6) 109.8739 112.8306 112.3322 estimate D2E/DX2 ! ! A23 A(4,5,13) 109.4719 102.288 112.6662 estimate D2E/DX2 ! ! A24 A(4,5,14) 109.4747 52.9219 104.5206 estimate D2E/DX2 ! ! A25 A(6,5,12) 137.9292 95.9756 140.7463 estimate D2E/DX2 ! ! A26 A(6,5,13) 110.2577 120.2269 108.4783 estimate D2E/DX2 ! ! A27 A(6,5,14) 110.2561 119.8865 108.7545 estimate D2E/DX2 ! ! A28 A(12,5,13) 93.4851 84.2786 94.943 estimate D2E/DX2 ! ! A29 A(12,5,14) 93.895 89.7462 91.2476 estimate D2E/DX2 ! ! A30 A(13,5,14) 107.4666 119.8865 109.9769 estimate D2E/DX2 ! ! A31 A(1,6,5) 109.8742 114.3787 111.7854 estimate D2E/DX2 ! ! A32 A(1,6,15) 109.4741 105.1767 105.3648 estimate D2E/DX2 ! ! A33 A(1,6,16) 109.4742 47.3993 112.2259 estimate D2E/DX2 ! ! A34 A(5,6,7) 137.9278 98.4676 108.7571 estimate D2E/DX2 ! ! A35 A(5,6,15) 110.2565 120.2269 112.9452 estimate D2E/DX2 ! ! A36 A(5,6,16) 110.2577 119.8865 104.6316 estimate D2E/DX2 ! ! A37 A(7,6,15) 93.4683 85.2629 82.0603 estimate D2E/DX2 ! ! A38 A(7,6,16) 93.9145 86.2795 136.1606 estimate D2E/DX2 ! ! A39 A(15,6,16) 107.4643 119.8865 110.0457 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.5826 -49.2646 -49.5977 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -120.829 130.7302 134.103 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.29 0.0624 69.2587 estimate D2E/DX2 ! ! D4 D(7,1,2,9) -4.1216 -179.9429 -107.0407 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -64.517 -179.9376 -171.3831 estimate D2E/DX2 ! ! D6 D(8,1,2,9) 115.0715 0.0571 12.3175 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 84.1949 -84.5649 -78.4359 estimate D2E/DX2 ! ! D8 D(16,1,2,9) -96.2166 95.4298 105.2647 estimate D2E/DX2 ! ! D9 D(2,1,6,5) -57.5979 42.265 26.3487 estimate D2E/DX2 ! ! D10 D(2,1,6,15) -178.8171 176.3405 149.3885 estimate D2E/DX2 ! ! D11 D(2,1,6,16) 63.6228 -66.7902 -90.8567 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 179.4122 -72.2804 -89.0921 estimate D2E/DX2 ! ! D13 D(7,1,6,15) 58.193 61.7952 33.9477 estimate D2E/DX2 ! ! D14 D(7,1,6,16) -59.3671 178.6645 153.7026 estimate D2E/DX2 ! ! D15 D(8,1,6,5) 56.7725 177.1299 151.3018 estimate D2E/DX2 ! ! D16 D(8,1,6,15) -64.4467 -48.7945 -85.6585 estimate D2E/DX2 ! ! D17 D(8,1,6,16) 177.9932 68.0748 34.0964 estimate D2E/DX2 ! ! D18 D(1,2,3,4) 0.0536 0.0149 12.2605 estimate D2E/DX2 ! ! D19 D(1,2,3,10) 179.3382 179.9892 -167.0831 estimate D2E/DX2 ! ! D20 D(9,2,3,4) -179.3243 -179.9798 -171.4347 estimate D2E/DX2 ! ! D21 D(9,2,3,10) -0.0396 -0.0056 9.2218 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -59.6475 49.1374 43.6964 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 64.4549 179.9871 -78.372 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -176.3521 -0.0129 160.6583 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 120.8256 -130.8369 -136.9603 estimate D2E/DX2 ! ! D26 D(10,3,4,11) -115.0719 0.0128 100.9713 estimate D2E/DX2 ! ! D27 D(10,3,4,12) 4.121 -179.9872 -19.9984 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 57.5427 -49.0852 -64.9312 estimate D2E/DX2 ! ! D29 D(3,4,5,13) 178.7618 -179.6815 172.1891 estimate D2E/DX2 ! ! D30 D(3,4,5,14) -63.6762 61.985 52.808 estimate D2E/DX2 ! ! D31 D(11,4,5,6) -56.8243 176.8976 56.8483 estimate D2E/DX2 ! ! D32 D(11,4,5,13) 64.3948 46.3013 -66.0313 estimate D2E/DX2 ! ! D33 D(11,4,5,14) -178.0433 -72.0322 174.5876 estimate D2E/DX2 ! ! D34 D(12,4,5,6) -179.4641 68.0535 177.7865 estimate D2E/DX2 ! ! D35 D(12,4,5,13) -58.245 -62.5428 54.9068 estimate D2E/DX2 ! ! D36 D(12,4,5,14) 59.3169 179.1237 -64.4743 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 0.0459 4.6902 30.7479 estimate D2E/DX2 ! ! D38 D(4,5,6,7) 0.4585 -32.5098 1.2846 estimate D2E/DX2 ! ! D39 D(4,5,6,15) 120.7943 -121.943 -87.8762 estimate D2E/DX2 ! ! D40 D(4,5,6,16) -120.7035 58.057 152.4396 estimate D2E/DX2 ! ! D41 D(12,5,6,1) -0.3303 38.6774 32.4139 estimate D2E/DX2 ! ! D42 D(12,5,6,7) 0.0823 1.4774 2.9506 estimate D2E/DX2 ! ! D43 D(12,5,6,15) 120.4181 -87.9558 -86.2102 estimate D2E/DX2 ! ! D44 D(12,5,6,16) -121.0796 92.0442 154.1056 estimate D2E/DX2 ! ! D45 D(13,5,6,1) -120.7004 125.5233 155.9548 estimate D2E/DX2 ! ! D46 D(13,5,6,7) -120.2878 88.3233 126.4915 estimate D2E/DX2 ! ! D47 D(13,5,6,15) 0.048 -1.1099 37.3307 estimate D2E/DX2 ! ! D48 D(13,5,6,16) 118.5502 178.8901 -82.3535 estimate D2E/DX2 ! ! D49 D(14,5,6,1) 120.7946 -54.4767 -84.4494 estimate D2E/DX2 ! ! D50 D(14,5,6,7) 121.2072 -91.6767 -113.9127 estimate D2E/DX2 ! ! D51 D(14,5,6,15) -118.4569 178.8901 156.9265 estimate D2E/DX2 ! ! D52 D(14,5,6,16) 0.0453 -1.1099 37.2423 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.655188 0.218618 -0.046332 2 6 0 -0.873358 0.303714 0.000032 3 6 0 -1.349298 1.620331 0.000749 4 6 0 -0.228485 2.663118 -0.046316 5 6 0 0.686952 2.401204 1.288964 6 6 0 1.190976 1.005130 1.289307 7 1 0 1.061792 -0.769264 0.014179 8 1 0 0.890149 0.643228 -0.999956 9 1 0 -1.247456 -0.751664 0.015100 10 1 0 -2.311763 2.192533 0.016214 11 1 0 0.223151 2.486688 -1.000149 12 1 0 -0.547402 3.682691 0.014194 13 1 0 1.543345 3.122617 1.301820 14 1 0 0.072990 2.591964 2.205834 15 1 0 2.310686 0.997179 1.303222 16 1 0 0.839653 0.466292 2.205944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531614 0.000000 3 C 2.446422 1.400000 0.000000 4 C 2.599318 2.446383 1.531614 0.000000 5 C 2.558848 2.914683 2.532899 1.640000 0.000000 6 C 1.640000 2.532921 2.914077 2.558844 1.484272 7 H 1.070000 2.212755 3.394658 3.667386 3.437651 8 H 1.070000 2.055530 2.640316 2.498145 2.893255 9 H 2.136651 1.119821 2.374224 3.564100 3.912192 10 H 3.564133 2.374217 1.119818 2.136681 3.264311 11 H 2.498112 2.639710 2.055474 1.070000 2.337191 12 H 3.667382 3.394692 2.212815 1.070000 2.188808 13 H 3.322581 3.934631 3.509564 2.273323 1.119826 14 H 3.323248 3.316207 2.798102 2.273353 1.119817 15 H 2.273351 3.509606 3.934493 3.323251 2.146625 16 H 2.273349 2.797657 3.314543 3.322595 2.146638 6 7 8 9 10 6 C 0.000000 7 H 2.188861 0.000000 8 H 2.337134 1.747303 0.000000 9 H 3.264334 2.309315 2.746893 0.000000 10 H 3.911505 4.489222 3.699350 3.130662 0.000000 11 H 2.893667 3.511895 1.960416 3.698695 2.746873 12 H 3.437616 4.733858 3.511893 4.489275 2.309447 13 H 2.146642 4.127548 3.445607 4.945126 4.168896 14 H 2.146615 4.132666 3.839585 4.209839 3.262059 15 H 1.119825 2.518271 2.729072 4.168703 4.944926 16 H 1.119820 2.525822 3.211176 3.261785 4.207879 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 H 2.728806 2.518509 0.000000 14 H 3.211224 2.525443 1.805762 0.000000 15 H 3.447022 4.128224 2.259712 2.892288 0.000000 16 H 3.839415 4.131939 2.892868 2.259702 1.805737 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 0.129833 -1.299443 0.487402 2 6 0 1.298900 -0.697813 -0.298199 3 6 0 1.296170 0.702184 -0.298812 4 6 0 0.125476 1.299872 0.487373 5 6 0 -1.235671 0.740060 -0.236152 6 6 0 -1.232851 -0.744209 -0.236757 7 1 0 0.060087 -2.366834 0.460746 8 1 0 0.324705 -0.979669 1.489734 9 1 0 1.895041 -1.562159 -0.687460 10 1 0 1.889208 1.568498 -0.688422 11 1 0 0.322004 0.980745 1.489588 12 1 0 0.052027 2.367017 0.460787 13 1 0 -2.134194 1.125863 0.309581 14 1 0 -1.287391 1.128090 -1.285317 15 1 0 -2.130362 -1.133846 0.307911 16 1 0 -1.282268 -1.131606 -1.286271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7061767 4.3650532 2.7162946 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.3787688439 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.658406930 A.U. after 12 cycles Convg = 0.3341D-08 -V/T = 2.0040 ********************************************************************** 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 -- -11.18544 -11.18500 -11.16909 -11.16858 -11.16363 Alpha occ. eigenvalues -- -11.16280 -1.11242 -0.99542 -0.97970 -0.84455 Alpha occ. eigenvalues -- -0.79385 -0.69866 -0.67499 -0.62838 -0.56569 Alpha occ. eigenvalues -- -0.56293 -0.53637 -0.50733 -0.50440 -0.46103 Alpha occ. eigenvalues -- -0.44638 -0.39396 -0.32961 Alpha virt. eigenvalues -- 0.17431 0.25816 0.27220 0.28954 0.30499 Alpha virt. eigenvalues -- 0.32159 0.34046 0.34646 0.38232 0.38857 Alpha virt. eigenvalues -- 0.39324 0.39990 0.43109 0.47300 0.52280 Alpha virt. eigenvalues -- 0.54748 0.60533 0.90126 0.93519 0.94997 Alpha virt. eigenvalues -- 1.00077 1.02234 1.03107 1.03685 1.04522 Alpha virt. eigenvalues -- 1.08742 1.11956 1.12552 1.17458 1.21971 Alpha virt. eigenvalues -- 1.23096 1.24730 1.29323 1.30308 1.30828 Alpha virt. eigenvalues -- 1.34800 1.35657 1.36486 1.36598 1.41650 Alpha virt. eigenvalues -- 1.42532 1.45638 1.55759 1.56071 1.74042 Alpha virt. eigenvalues -- 1.79063 2.02843 2.23227 2.24373 2.54457 Alpha virt. eigenvalues -- 2.92986 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.494910 0.288964 -0.115867 -0.059838 -0.066081 0.274389 2 C 0.288964 5.314222 0.553081 -0.115892 0.002707 -0.097507 3 C -0.115867 0.553081 5.314323 0.288953 -0.097540 0.002653 4 C -0.059838 -0.115892 0.288953 5.494929 0.274341 -0.066063 5 C -0.066081 0.002707 -0.097540 0.274341 5.464682 0.184130 6 C 0.274389 -0.097507 0.002653 -0.066063 0.184130 5.464675 7 H 0.392253 -0.031067 0.002760 0.000591 0.002972 -0.037383 8 H 0.382801 -0.067844 -0.001915 -0.001664 -0.002734 -0.023316 9 H -0.053595 0.385541 -0.008431 0.001582 -0.000116 0.002975 10 H 0.001582 -0.008430 0.385539 -0.053586 0.002976 -0.000116 11 H -0.001670 -0.001932 -0.067848 0.382845 -0.023309 -0.002726 12 H 0.000591 0.002760 -0.031059 0.392249 -0.037385 0.002973 13 H 0.003266 -0.000058 0.003381 -0.033269 0.384845 -0.048309 14 H 0.003013 0.001408 -0.001898 -0.034220 0.390332 -0.049530 15 H -0.033264 0.003380 -0.000057 0.003268 -0.048305 0.384836 16 H -0.034226 -0.001903 0.001415 0.003010 -0.049526 0.390333 7 8 9 10 11 12 1 C 0.392253 0.382801 -0.053595 0.001582 -0.001670 0.000591 2 C -0.031067 -0.067844 0.385541 -0.008430 -0.001932 0.002760 3 C 0.002760 -0.001915 -0.008431 0.385539 -0.067848 -0.031059 4 C 0.000591 -0.001664 0.001582 -0.053586 0.382845 0.392249 5 C 0.002972 -0.002734 -0.000116 0.002976 -0.023309 -0.037385 6 C -0.037383 -0.023316 0.002975 -0.000116 -0.002726 0.002973 7 H 0.483789 -0.024535 -0.002509 -0.000017 -0.000004 -0.000004 8 H -0.024535 0.498123 0.003045 -0.000045 0.004973 -0.000004 9 H -0.002509 0.003045 0.436663 -0.000507 -0.000045 -0.000017 10 H -0.000017 -0.000045 -0.000507 0.436657 0.003043 -0.002507 11 H -0.000004 0.004973 -0.000045 0.003043 0.498078 -0.024538 12 H -0.000004 -0.000004 -0.000017 -0.002507 -0.024538 0.483788 13 H -0.000061 0.000299 0.000002 -0.000044 -0.000623 -0.000914 14 H -0.000065 0.000016 0.000000 0.000094 0.001602 -0.000793 15 H -0.000916 -0.000620 -0.000044 0.000002 0.000297 -0.000061 16 H -0.000790 0.001603 0.000095 0.000000 0.000016 -0.000065 13 14 15 16 1 C 0.003266 0.003013 -0.033264 -0.034226 2 C -0.000058 0.001408 0.003380 -0.001903 3 C 0.003381 -0.001898 -0.000057 0.001415 4 C -0.033269 -0.034220 0.003268 0.003010 5 C 0.384845 0.390332 -0.048305 -0.049526 6 C -0.048309 -0.049530 0.384836 0.390333 7 H -0.000061 -0.000065 -0.000916 -0.000790 8 H 0.000299 0.000016 -0.000620 0.001603 9 H 0.000002 0.000000 -0.000044 0.000095 10 H -0.000044 0.000094 0.000002 0.000000 11 H -0.000623 0.001602 0.000297 0.000016 12 H -0.000914 -0.000793 -0.000061 -0.000065 13 H 0.522050 -0.024971 -0.005617 0.002729 14 H -0.024971 0.511146 0.002726 -0.006084 15 H -0.005617 0.002726 0.522055 -0.024975 16 H 0.002729 -0.006084 -0.024975 0.511137 Mulliken atomic charges: 1 1 C -0.477227 2 C -0.227431 3 C -0.227491 4 C -0.477235 5 C -0.381990 6 C -0.382015 7 H 0.214984 8 H 0.231818 9 H 0.235361 10 H 0.235359 11 H 0.231839 12 H 0.214986 13 H 0.197295 14 H 0.207222 15 H 0.197295 16 H 0.207231 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.030426 2 C 0.007930 3 C 0.007869 4 C -0.030411 5 C 0.022527 6 C 0.022511 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 544.9933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3036 Y= -0.0005 Z= 0.1484 Tot= 0.3379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4334 YY= -36.7095 ZZ= -39.9333 XY= -0.0067 XZ= -0.1182 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4080 YY= 2.3159 ZZ= -0.9079 XY= -0.0067 XZ= -0.1182 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.0800 YYY= 0.0217 ZZZ= 1.9086 XYY= 4.3428 XXY= -0.0259 XXZ= -1.2227 XZZ= -1.4365 YZZ= -0.0003 YYZ= -1.6239 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -344.3952 YYYY= -295.9848 ZZZZ= -103.6524 XXXY= -0.0601 XXXZ= -8.0703 YYYX= -0.0032 YYYZ= -0.0263 ZZZX= 5.5506 ZZZY= 0.0091 XXYY= -100.9910 XXZZ= -74.3274 YYZZ= -70.3601 XXYZ= -0.0014 YYXZ= -4.3621 ZZXY= -0.0030 N-N= 2.353787688439D+02 E-N=-1.008680338399D+03 KE= 2.307464040047D+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 -0.008290781 0.013873250 0.041699168 2 6 -0.013319625 0.029534072 0.001703124 3 6 0.008636936 -0.031220369 0.001489031 4 6 0.002507890 -0.015957272 0.041753403 5 6 -0.007274231 0.049932216 -0.014924163 6 6 0.026311750 -0.043067639 -0.014888743 7 1 -0.006033362 -0.011490241 -0.003459152 8 1 0.025041044 0.008918429 0.000191592 9 1 -0.022356119 0.041072761 0.001419269 10 1 0.009075262 -0.045871299 0.001406373 11 1 0.024955993 0.009152750 0.000186865 12 1 -0.011993907 0.004975234 -0.003454678 13 1 -0.019781343 -0.011340824 -0.001028794 14 1 0.007913243 0.001510946 -0.025520818 15 1 -0.022461572 -0.003913210 -0.001050964 16 1 0.007068821 0.003891194 -0.025521512 ------------------------------------------------------------------- Cartesian Forces: Max 0.049932216 RMS 0.020550814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076204054 RMS 0.014146828 Search for a saddle point. Step number 1 out of a maximum of 100 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 --- 0.00899 0.00991 0.01542 0.01606 0.02192 Eigenvalues --- 0.02918 0.04067 0.04327 0.04566 0.04793 Eigenvalues --- 0.05129 0.05317 0.05838 0.06366 0.07020 Eigenvalues --- 0.07196 0.08146 0.09360 0.09402 0.10826 Eigenvalues --- 0.11451 0.12553 0.13933 0.15986 0.15999 Eigenvalues --- 0.17579 0.18421 0.20143 0.25500 0.27185 Eigenvalues --- 0.28336 0.31275 0.31574 0.31581 0.31582 Eigenvalues --- 0.31582 0.31582 0.32102 0.33177 0.37230 Eigenvalues --- 0.37230 0.433381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D26 D27 D33 D19 D32 1 0.25774 0.22774 -0.22287 -0.22125 -0.21673 D25 D42 D43 D41 D31 1 0.21567 0.20763 0.18886 0.18865 -0.18641 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03498 -0.03498 -0.01804 0.04566 2 R2 -0.00776 0.00776 -0.00012 0.00991 3 R3 0.01830 -0.01830 0.00367 0.01542 4 R4 0.00000 0.00000 -0.00443 0.01606 5 R5 0.14348 -0.14348 0.00068 0.02192 6 R6 0.00647 -0.00647 -0.00375 0.02918 7 R7 -0.01022 0.01022 0.00405 0.04067 8 R8 0.03067 -0.03067 0.00101 0.04327 9 R9 -0.01021 0.01021 0.00165 0.00899 10 R10 -0.11959 0.11959 0.00005 0.04793 11 R11 0.00000 0.00000 -0.00244 0.05129 12 R12 -0.00202 0.00202 0.00074 0.05317 13 R13 0.01907 -0.01907 0.00545 0.05838 14 R14 0.12868 -0.12868 -0.00152 0.06366 15 R15 -0.00608 0.00608 0.00147 0.07020 16 R16 -0.00608 0.00608 0.00749 0.07196 17 R17 0.10802 -0.10802 -0.01624 0.08146 18 R18 -0.00608 0.00608 0.00911 0.09360 19 R19 -0.03136 0.03136 0.00258 0.09402 20 A1 0.01398 -0.01398 -0.00641 0.10826 21 A2 -0.05583 0.05583 -0.00051 0.11451 22 A3 -0.00914 0.00914 -0.00535 0.12553 23 A4 -0.01183 0.01183 -0.02046 0.13933 24 A5 0.07011 -0.07011 0.03563 0.15986 25 A6 -0.00888 0.00888 -0.00282 0.15999 26 A7 -0.01744 0.01744 -0.00526 0.17579 27 A8 0.12964 -0.12964 -0.00045 0.18421 28 A9 -0.05967 0.05967 -0.00919 0.20143 29 A10 0.00483 -0.00483 0.00282 0.25500 30 A11 0.01766 -0.01766 -0.00034 0.27185 31 A12 -0.02225 0.02225 -0.00443 0.28336 32 A13 0.00220 -0.00220 0.01404 0.31275 33 A14 -0.02007 0.02007 -0.02937 0.31574 34 A15 0.01765 -0.01765 -0.00028 0.31581 35 A16 -0.00049 0.00049 -0.00117 0.31582 36 A17 0.01923 -0.01923 -0.00111 0.31582 37 A18 -0.02076 0.02076 -0.00298 0.31582 38 A19 -0.25505 0.25505 0.00844 0.32102 39 A20 0.16163 -0.16163 0.02175 0.33177 40 A21 0.07446 -0.07446 0.00443 0.37230 41 A22 0.02668 -0.02668 0.00443 0.37230 42 A23 -0.02726 0.02726 -0.03666 0.43338 43 A24 0.05964 -0.05964 0.000001000.00000 44 A25 -0.01508 0.01508 0.000001000.00000 45 A26 -0.05095 0.05095 0.000001000.00000 46 A27 0.08473 -0.08473 0.000001000.00000 47 A28 0.00832 -0.00832 0.000001000.00000 48 A29 0.03328 -0.03328 0.000001000.00000 49 A30 -0.09506 0.09506 0.000001000.00000 50 A31 -0.00088 0.00088 0.000001000.00000 51 A32 -0.00657 0.00657 0.000001000.00000 52 A33 0.12044 -0.12044 0.000001000.00000 53 A34 -0.02033 0.02033 0.000001000.00000 54 A35 0.05743 -0.05743 0.000001000.00000 55 A36 -0.16943 0.16943 0.000001000.00000 56 A37 -0.00690 0.00690 0.000001000.00000 57 A38 0.16001 -0.16001 0.000001000.00000 58 A39 0.00059 -0.00059 0.000001000.00000 59 D1 -0.10440 0.10440 0.000001000.00000 60 D2 -0.07997 0.07997 0.000001000.00000 61 D3 -0.03922 0.03922 0.000001000.00000 62 D4 -0.01480 0.01480 0.000001000.00000 63 D5 -0.09626 0.09626 0.000001000.00000 64 D6 -0.07184 0.07184 0.000001000.00000 65 D7 -0.17384 0.17384 0.000001000.00000 66 D8 -0.14941 0.14941 0.000001000.00000 67 D9 0.01198 -0.01198 0.000001000.00000 68 D10 -0.05434 0.05434 0.000001000.00000 69 D11 -0.12149 0.12149 0.000001000.00000 70 D12 0.03288 -0.03288 0.000001000.00000 71 D13 -0.03344 0.03344 0.000001000.00000 72 D14 -0.10058 0.10058 0.000001000.00000 73 D15 0.00545 -0.00545 0.000001000.00000 74 D16 -0.06087 0.06087 0.000001000.00000 75 D17 -0.12802 0.12802 0.000001000.00000 76 D18 0.10117 -0.10117 0.000001000.00000 77 D19 0.07282 -0.07282 0.000001000.00000 78 D20 0.06390 -0.06390 0.000001000.00000 79 D21 0.03555 -0.03555 0.000001000.00000 80 D22 -0.05953 0.05953 0.000001000.00000 81 D23 -0.34133 0.34133 0.000001000.00000 82 D24 -0.24803 0.24803 0.000001000.00000 83 D25 -0.04053 0.04053 0.000001000.00000 84 D26 -0.32233 0.32233 0.000001000.00000 85 D27 -0.22903 0.22903 0.000001000.00000 86 D28 -0.01952 0.01952 0.000001000.00000 87 D29 -0.08304 0.08304 0.000001000.00000 88 D30 -0.17922 0.17922 0.000001000.00000 89 D31 0.09716 -0.09716 0.000001000.00000 90 D32 0.03364 -0.03364 0.000001000.00000 91 D33 -0.06254 0.06254 0.000001000.00000 92 D34 0.04085 -0.04085 0.000001000.00000 93 D35 -0.02267 0.02267 0.000001000.00000 94 D36 -0.11885 0.11885 0.000001000.00000 95 D37 0.02808 -0.02808 0.000001000.00000 96 D38 0.00458 -0.00458 0.000001000.00000 97 D39 0.05612 -0.05612 0.000001000.00000 98 D40 -0.01264 0.01264 0.000001000.00000 99 D41 0.00003 -0.00003 0.000001000.00000 100 D42 -0.02347 0.02347 0.000001000.00000 101 D43 0.02806 -0.02806 0.000001000.00000 102 D44 -0.04069 0.04069 0.000001000.00000 103 D45 0.07740 -0.07740 0.000001000.00000 104 D46 0.05389 -0.05389 0.000001000.00000 105 D47 0.10543 -0.10543 0.000001000.00000 106 D48 0.03668 -0.03668 0.000001000.00000 107 D49 0.17368 -0.17368 0.000001000.00000 108 D50 0.15017 -0.15017 0.000001000.00000 109 D51 0.20171 -0.20171 0.000001000.00000 110 D52 0.13295 -0.13295 0.000001000.00000 RFO step: Lambda0=5.192932636D-02 Lambda=-2.41339822D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.193 Iteration 1 RMS(Cart)= 0.04734383 RMS(Int)= 0.00249456 Iteration 2 RMS(Cart)= 0.00216738 RMS(Int)= 0.00089027 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00089025 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89433 0.01015 0.00000 -0.01760 -0.01758 2.87675 R2 3.09915 -0.02240 0.00000 -0.00762 -0.00736 3.09179 R3 2.02201 0.01117 0.00000 -0.00838 -0.00841 2.01360 R4 2.02201 0.00887 0.00000 0.00216 0.00216 2.02416 R5 4.29601 -0.01939 0.00000 -0.09647 -0.09790 4.19811 R6 2.64562 -0.07620 0.00000 -0.02081 -0.02071 2.62491 R7 2.11616 -0.03122 0.00000 -0.00317 -0.00317 2.11298 R8 2.89433 0.00942 0.00000 -0.01523 -0.01513 2.87920 R9 2.11615 -0.03122 0.00000 -0.00317 -0.00317 2.11297 R10 3.09915 -0.03130 0.00000 0.05278 0.05375 3.15291 R11 2.02201 0.00886 0.00000 0.00215 0.00215 2.02416 R12 2.02201 0.01158 0.00000 0.00281 0.00343 2.02544 R13 2.80487 0.03493 0.00000 0.00117 0.00103 2.80589 R14 4.13625 -0.00608 0.00000 -0.07294 -0.07360 4.06265 R15 2.11617 -0.02245 0.00000 -0.00298 -0.00298 2.11318 R16 2.11615 -0.02498 0.00000 -0.00370 -0.00370 2.11245 R17 4.13635 -0.00351 0.00000 -0.06177 -0.06156 4.07478 R18 2.11616 -0.02244 0.00000 -0.00298 -0.00298 2.11318 R19 2.11615 -0.00864 0.00000 0.01302 0.01422 2.13038 A1 1.84912 -0.00299 0.00000 -0.00718 -0.00852 1.84060 A2 2.01399 0.00002 0.00000 0.02729 0.02747 2.04146 A3 1.79680 0.00929 0.00000 0.01509 0.01514 1.81194 A4 1.61575 -0.00081 0.00000 0.00871 0.00940 1.62515 A5 1.84686 0.00584 0.00000 -0.03379 -0.03355 1.81331 A6 2.05306 -0.01023 0.00000 -0.00435 -0.00336 2.04970 A7 1.91063 -0.00249 0.00000 0.00629 0.00532 1.91595 A8 1.58452 0.00479 0.00000 -0.07074 -0.07108 1.51344 A9 2.53558 -0.01068 0.00000 0.02554 0.02406 2.55963 A10 1.97310 0.01155 0.00000 0.00235 0.00206 1.97517 A11 1.85610 0.03108 0.00000 0.00694 0.00701 1.86311 A12 2.45395 -0.04266 0.00000 -0.00942 -0.00933 2.44462 A13 1.97306 0.01086 0.00000 0.00378 0.00365 1.97671 A14 2.45394 -0.04236 0.00000 -0.01061 -0.01060 2.44334 A15 1.85614 0.03147 0.00000 0.00697 0.00698 1.86312 A16 1.84910 -0.00098 0.00000 0.00269 0.00068 1.84978 A17 1.79672 0.00996 0.00000 0.00025 -0.00421 1.79252 A18 2.01408 -0.00109 0.00000 0.00821 0.00671 2.02079 A19 2.05314 -0.01533 0.00000 0.12718 0.12749 2.18063 A20 1.84679 0.00927 0.00000 -0.08333 -0.08202 1.76477 A21 1.91063 -0.00275 0.00000 -0.04417 -0.04106 1.86958 A22 1.91766 -0.00224 0.00000 -0.01320 -0.01265 1.90501 A23 1.91065 -0.00270 0.00000 0.01365 0.01314 1.92379 A24 1.91069 -0.00101 0.00000 -0.03688 -0.03933 1.87136 A25 2.40732 0.00024 0.00000 0.00971 0.00873 2.41605 A26 1.92436 0.00921 0.00000 0.03324 0.03321 1.95757 A27 1.92433 -0.00227 0.00000 -0.04823 -0.05034 1.87400 A28 1.63162 -0.00429 0.00000 -0.00524 -0.00567 1.62595 A29 1.63878 -0.00326 0.00000 -0.02356 -0.02299 1.61578 A30 1.87565 -0.00101 0.00000 0.05252 0.05378 1.92942 A31 1.91767 -0.00653 0.00000 0.00156 0.00143 1.91909 A32 1.91068 -0.00203 0.00000 0.00163 0.00135 1.91203 A33 1.91069 0.00471 0.00000 -0.06897 -0.06889 1.84180 A34 2.40729 -0.00396 0.00000 0.01234 0.01198 2.41927 A35 1.92434 0.01042 0.00000 -0.02750 -0.02735 1.89699 A36 1.92436 -0.00338 0.00000 0.09357 0.09366 2.01802 A37 1.63133 -0.00326 0.00000 0.00336 0.00357 1.63490 A38 1.63912 0.00192 0.00000 -0.09341 -0.09325 1.54586 A39 1.87561 -0.00308 0.00000 -0.00126 -0.00214 1.87347 D1 1.03991 0.00110 0.00000 0.05482 0.05537 1.09528 D2 -2.10886 -0.00229 0.00000 0.04154 0.04185 -2.06702 D3 3.07684 0.00633 0.00000 0.02332 0.02298 3.09982 D4 -0.07193 0.00294 0.00000 0.01005 0.00945 -0.06248 D5 -1.12603 0.00954 0.00000 0.05561 0.05570 -1.07033 D6 2.00838 0.00615 0.00000 0.04233 0.04218 2.05055 D7 1.46948 0.00141 0.00000 0.09590 0.09628 1.56576 D8 -1.67930 -0.00198 0.00000 0.08263 0.08276 -1.59654 D9 -1.00527 0.00925 0.00000 0.00038 0.00076 -1.00452 D10 -3.12095 0.00178 0.00000 0.03238 0.03273 -3.08822 D11 1.11043 0.00394 0.00000 0.07319 0.07262 1.18305 D12 3.13133 0.00773 0.00000 -0.00991 -0.00954 3.12179 D13 1.01566 0.00026 0.00000 0.02209 0.02243 1.03809 D14 -1.03615 0.00242 0.00000 0.06290 0.06232 -0.97383 D15 0.99087 0.01318 0.00000 0.01188 0.01191 1.00278 D16 -1.12481 0.00571 0.00000 0.04388 0.04388 -1.08092 D17 3.10657 0.00787 0.00000 0.08470 0.08377 -3.09284 D18 0.00093 -0.00170 0.00000 -0.05960 -0.05960 -0.05867 D19 3.13004 -0.00550 0.00000 -0.04016 -0.04059 3.08946 D20 -3.12980 0.00276 0.00000 -0.03967 -0.03957 3.11382 D21 -0.00069 -0.00104 0.00000 -0.02024 -0.02055 -0.02124 D22 -1.04105 0.00068 0.00000 0.04102 0.04078 -1.00026 D23 1.12495 -0.01229 0.00000 0.18761 0.18694 1.31189 D24 -3.07793 -0.00954 0.00000 0.13794 0.13747 -2.94045 D25 2.10880 0.00369 0.00000 0.02828 0.02814 2.13694 D26 -2.00838 -0.00928 0.00000 0.17488 0.17430 -1.83409 D27 0.07193 -0.00653 0.00000 0.12521 0.12483 0.19676 D28 1.00431 -0.01036 0.00000 0.00242 0.00276 1.00707 D29 3.11998 -0.00209 0.00000 0.04390 0.04441 -3.11879 D30 -1.11136 -0.00548 0.00000 0.09393 0.09368 -1.01768 D31 -0.99177 -0.01374 0.00000 -0.06984 -0.07168 -1.06345 D32 1.12390 -0.00548 0.00000 -0.02836 -0.03004 1.09386 D33 -3.10744 -0.00887 0.00000 0.02167 0.01923 -3.08821 D34 -3.13224 -0.00728 0.00000 -0.03032 -0.02930 3.12165 D35 -1.01657 0.00099 0.00000 0.01116 0.01235 -1.00422 D36 1.03528 -0.00240 0.00000 0.06119 0.06161 1.09689 D37 0.00080 0.00095 0.00000 -0.01520 -0.01552 -0.01472 D38 0.00800 -0.00447 0.00000 -0.00800 -0.00836 -0.00036 D39 2.10826 0.00089 0.00000 -0.02977 -0.03012 2.07814 D40 -2.10667 0.00147 0.00000 0.00965 0.00904 -2.09763 D41 -0.00576 0.00603 0.00000 0.00573 0.00575 -0.00002 D42 0.00144 0.00061 0.00000 0.01294 0.01291 0.01435 D43 2.10169 0.00597 0.00000 -0.00884 -0.00885 2.09285 D44 -2.11324 0.00655 0.00000 0.03059 0.03031 -2.08292 D45 -2.10662 -0.00015 0.00000 -0.04495 -0.04527 -2.15189 D46 -2.09942 -0.00557 0.00000 -0.03775 -0.03811 -2.13752 D47 0.00084 -0.00021 0.00000 -0.05952 -0.05987 -0.05903 D48 2.06909 0.00037 0.00000 -0.02010 -0.02070 2.04839 D49 2.10826 -0.00320 0.00000 -0.10043 -0.09991 2.00835 D50 2.11547 -0.00862 0.00000 -0.09323 -0.09275 2.02272 D51 -2.06746 -0.00326 0.00000 -0.11500 -0.11451 -2.18197 D52 0.00079 -0.00269 0.00000 -0.07558 -0.07535 -0.07456 Item Value Threshold Converged? Maximum Force 0.076204 0.000450 NO RMS Force 0.014147 0.000300 NO Maximum Displacement 0.178947 0.001800 NO RMS Displacement 0.047338 0.001200 NO Predicted change in Energy= 7.327289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.646403 0.215853 -0.029958 2 6 0 -0.870858 0.318876 0.038805 3 6 0 -1.333500 1.626792 -0.030183 4 6 0 -0.214018 2.659256 -0.076652 5 6 0 0.703898 2.403628 1.292945 6 6 0 1.197418 1.003232 1.294146 7 1 0 1.069017 -0.758403 0.057331 8 1 0 0.887868 0.631191 -0.987314 9 1 0 -1.261889 -0.726254 0.109794 10 1 0 -2.296540 2.194178 -0.059513 11 1 0 0.145949 2.571322 -1.081655 12 1 0 -0.513961 3.678730 0.062971 13 1 0 1.539316 3.145321 1.342411 14 1 0 0.024358 2.518788 2.173043 15 1 0 2.315519 1.017328 1.282874 16 1 0 0.878141 0.374541 2.173759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522309 0.000000 3 C 2.431207 1.389043 0.000000 4 C 2.590893 2.433546 1.523609 0.000000 5 C 2.557292 2.898088 2.550516 1.668446 0.000000 6 C 1.636104 2.514357 2.923734 2.571703 1.484815 7 H 1.065549 2.219007 3.386577 3.653016 3.414454 8 H 1.071141 2.059995 2.615683 2.481231 2.893953 9 H 2.132762 1.118142 2.358293 3.548869 3.880763 10 H 3.546203 2.357751 1.118138 2.133890 3.297823 11 H 2.627690 2.713455 2.046094 1.071140 2.445026 12 H 3.653300 3.378843 2.211510 1.071815 2.149861 13 H 3.355961 3.936639 3.527467 2.307419 1.118249 14 H 3.247101 3.193117 2.737452 2.266646 1.117859 15 H 2.269766 3.491210 3.925673 3.307990 2.125854 16 H 2.221543 2.760458 3.364053 3.387785 2.218872 6 7 8 9 10 6 C 0.000000 7 H 2.156282 0.000000 8 H 2.332230 1.747875 0.000000 9 H 3.231408 2.331718 2.769072 0.000000 10 H 3.931728 4.478656 3.666633 3.102916 0.000000 11 H 3.034621 3.638188 2.079291 3.778302 2.674465 12 H 3.406303 4.711051 3.515071 4.468274 2.323033 13 H 2.169740 4.136626 3.488962 4.935098 4.193311 14 H 2.108421 4.038258 3.781075 4.054839 3.236703 15 H 1.118247 2.491775 2.709436 4.148981 4.945510 16 H 1.127346 2.408166 3.171490 3.170399 4.286862 11 12 13 14 15 11 H 0.000000 12 H 1.723950 0.000000 13 H 2.854303 2.477386 0.000000 14 H 3.257392 2.467318 1.837823 0.000000 15 H 3.565519 4.071508 2.265919 2.880313 0.000000 16 H 3.994956 4.160654 2.967409 2.307973 1.809119 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 -0.190824 -1.277977 0.502514 2 6 0 1.062591 -0.990190 -0.312075 3 6 0 1.434788 0.347842 -0.287970 4 6 0 0.458425 1.230148 0.479907 5 6 0 -1.025764 1.018319 -0.252228 6 6 0 -1.384894 -0.421989 -0.217427 7 1 0 -0.553264 -2.279954 0.493849 8 1 0 0.083075 -1.000278 1.500114 9 1 0 1.405594 -1.968101 -0.731930 10 1 0 2.245998 1.018111 -0.666004 11 1 0 0.678474 0.991945 1.500778 12 1 0 0.596147 2.286933 0.365774 13 1 0 -1.796893 1.657455 0.245111 14 1 0 -0.909510 1.307471 -1.325766 15 1 0 -2.333074 -0.540936 0.363334 16 1 0 -1.542482 -0.909562 -1.221592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7179825 4.3637227 2.7227243 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.5275399994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.652472829 A.U. after 13 cycles Convg = 0.8867D-08 -V/T = 2.0038 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 0.000146934 0.020316626 0.040168693 2 6 -0.014393935 0.020569532 -0.004490378 3 6 0.003520034 -0.026888337 0.009003752 4 6 0.000713970 -0.001756669 0.046999972 5 6 -0.019380529 0.031628058 -0.018948101 6 6 0.034837892 -0.048588574 -0.021331547 7 1 -0.007541288 -0.016621420 -0.005316322 8 1 0.022999168 0.008174293 0.000545942 9 1 -0.021579916 0.040093599 -0.001723701 10 1 0.008737957 -0.044310604 0.004440630 11 1 0.033836780 0.003166498 0.001535236 12 1 -0.017683702 0.004851310 -0.005022325 13 1 -0.020037258 -0.013768599 0.000128739 14 1 0.010247018 0.011229969 -0.023754896 15 1 -0.020379300 -0.007611006 -0.000608129 16 1 0.005956173 0.019515324 -0.021627566 ------------------------------------------------------------------- Cartesian Forces: Max 0.048588574 RMS 0.020829887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067917740 RMS 0.014184798 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- 0.00882 0.01017 0.01533 0.01617 0.02184 Eigenvalues --- 0.02935 0.03528 0.03838 0.04266 0.04791 Eigenvalues --- 0.05063 0.05453 0.05868 0.06498 0.06928 Eigenvalues --- 0.07082 0.08251 0.09191 0.09383 0.10817 Eigenvalues --- 0.11368 0.12548 0.14038 0.15962 0.15998 Eigenvalues --- 0.17235 0.18483 0.20093 0.25779 0.27158 Eigenvalues --- 0.28331 0.31347 0.31559 0.31582 0.31582 Eigenvalues --- 0.31582 0.31588 0.32352 0.33344 0.37226 Eigenvalues --- 0.37230 0.433191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D26 D33 D27 D32 D19 1 0.24967 -0.21833 0.21780 -0.21667 -0.21478 D42 D25 D20 D43 D41 1 0.21382 0.20754 0.19755 0.19540 0.19144 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03512 -0.03512 -0.03530 0.03528 2 R2 -0.00854 0.00854 0.00099 0.01017 3 R3 0.01720 -0.01720 0.00335 0.01533 4 R4 -0.00011 0.00011 -0.00505 0.01617 5 R5 0.15571 -0.15571 -0.00182 0.02184 6 R6 0.00420 -0.00420 -0.00503 0.02935 7 R7 -0.00915 0.00915 0.00084 0.00882 8 R8 0.03044 -0.03044 0.00570 0.03838 9 R9 -0.00915 0.00915 -0.00170 0.04266 10 R10 -0.12445 0.12445 -0.00186 0.04791 11 R11 -0.00011 0.00011 -0.00005 0.05063 12 R12 0.00058 -0.00058 0.00234 0.05453 13 R13 0.02471 -0.02471 0.00557 0.05868 14 R14 0.14545 -0.14545 0.00055 0.06498 15 R15 -0.00477 0.00477 0.00206 0.06928 16 R16 -0.00473 0.00473 0.00427 0.07082 17 R17 0.12260 -0.12260 -0.01890 0.08251 18 R18 -0.00477 0.00477 -0.00054 0.09191 19 R19 -0.02416 0.02416 0.01101 0.09383 20 A1 0.01095 -0.01095 -0.00510 0.10817 21 A2 -0.06037 0.06037 0.00192 0.11368 22 A3 -0.01005 0.01005 -0.00562 0.12548 23 A4 -0.01484 0.01484 -0.02143 0.14038 24 A5 0.07987 -0.07987 -0.03337 0.15962 25 A6 -0.00981 0.00981 0.00987 0.15998 26 A7 -0.01585 0.01585 -0.00887 0.17235 27 A8 0.13131 -0.13131 0.00101 0.18483 28 A9 -0.05101 0.05101 -0.01142 0.20093 29 A10 0.00286 -0.00286 -0.00049 0.25779 30 A11 0.01535 -0.01535 0.00068 0.27158 31 A12 -0.01742 0.01742 -0.00208 0.28331 32 A13 -0.00169 0.00169 0.01190 0.31347 33 A14 -0.01463 0.01463 -0.02301 0.31559 34 A15 0.01639 -0.01639 0.00006 0.31582 35 A16 0.00422 -0.00422 -0.00071 0.31582 36 A17 0.03073 -0.03073 0.00077 0.31582 37 A18 -0.02228 0.02228 -0.01817 0.31588 38 A19 -0.24850 0.24850 0.01295 0.32352 39 A20 0.16443 -0.16443 0.01865 0.33344 40 A21 0.06034 -0.06034 0.00526 0.37226 41 A22 0.01734 -0.01734 0.00325 0.37230 42 A23 -0.02912 0.02912 -0.03279 0.43319 43 A24 0.07076 -0.07076 0.000001000.00000 44 A25 -0.02013 0.02013 0.000001000.00000 45 A26 -0.05217 0.05217 0.000001000.00000 46 A27 0.10606 -0.10606 0.000001000.00000 47 A28 0.00942 -0.00942 0.000001000.00000 48 A29 0.02891 -0.02891 0.000001000.00000 49 A30 -0.10327 0.10327 0.000001000.00000 50 A31 -0.00159 0.00159 0.000001000.00000 51 A32 -0.01232 0.01232 0.000001000.00000 52 A33 0.11920 -0.11920 0.000001000.00000 53 A34 -0.02382 0.02382 0.000001000.00000 54 A35 0.05056 -0.05056 0.000001000.00000 55 A36 -0.14732 0.14732 0.000001000.00000 56 A37 -0.00917 0.00917 0.000001000.00000 57 A38 0.15330 -0.15330 0.000001000.00000 58 A39 -0.00505 0.00505 0.000001000.00000 59 D1 -0.09229 0.09229 0.000001000.00000 60 D2 -0.06482 0.06482 0.000001000.00000 61 D3 -0.01791 0.01791 0.000001000.00000 62 D4 0.00957 -0.00957 0.000001000.00000 63 D5 -0.08133 0.08133 0.000001000.00000 64 D6 -0.05386 0.05386 0.000001000.00000 65 D7 -0.15563 0.15563 0.000001000.00000 66 D8 -0.12816 0.12816 0.000001000.00000 67 D9 0.00094 -0.00094 0.000001000.00000 68 D10 -0.05255 0.05255 0.000001000.00000 69 D11 -0.10328 0.10328 0.000001000.00000 70 D12 0.02508 -0.02508 0.000001000.00000 71 D13 -0.02841 0.02841 0.000001000.00000 72 D14 -0.07914 0.07914 0.000001000.00000 73 D15 -0.00933 0.00933 0.000001000.00000 74 D16 -0.06282 0.06282 0.000001000.00000 75 D17 -0.11355 0.11355 0.000001000.00000 76 D18 0.09379 -0.09379 0.000001000.00000 77 D19 0.07685 -0.07685 0.000001000.00000 78 D20 0.05201 -0.05201 0.000001000.00000 79 D21 0.03507 -0.03507 0.000001000.00000 80 D22 -0.06590 0.06590 0.000001000.00000 81 D23 -0.33974 0.33974 0.000001000.00000 82 D24 -0.25741 0.25741 0.000001000.00000 83 D25 -0.05463 0.05463 0.000001000.00000 84 D26 -0.32847 0.32847 0.000001000.00000 85 D27 -0.24614 0.24614 0.000001000.00000 86 D28 -0.01125 0.01125 0.000001000.00000 87 D29 -0.08430 0.08430 0.000001000.00000 88 D30 -0.18304 0.18304 0.000001000.00000 89 D31 0.11728 -0.11728 0.000001000.00000 90 D32 0.04424 -0.04424 0.000001000.00000 91 D33 -0.05450 0.05450 0.000001000.00000 92 D34 0.04017 -0.04017 0.000001000.00000 93 D35 -0.03288 0.03288 0.000001000.00000 94 D36 -0.13162 0.13162 0.000001000.00000 95 D37 0.02929 -0.02929 0.000001000.00000 96 D38 0.01012 -0.01012 0.000001000.00000 97 D39 0.04432 -0.04432 0.000001000.00000 98 D40 -0.02387 0.02387 0.000001000.00000 99 D41 -0.00165 0.00165 0.000001000.00000 100 D42 -0.02082 0.02082 0.000001000.00000 101 D43 0.01338 -0.01338 0.000001000.00000 102 D44 -0.05481 0.05481 0.000001000.00000 103 D45 0.08909 -0.08909 0.000001000.00000 104 D46 0.06991 -0.06991 0.000001000.00000 105 D47 0.10411 -0.10411 0.000001000.00000 106 D48 0.03592 -0.03592 0.000001000.00000 107 D49 0.17867 -0.17867 0.000001000.00000 108 D50 0.15949 -0.15949 0.000001000.00000 109 D51 0.19369 -0.19369 0.000001000.00000 110 D52 0.12550 -0.12550 0.000001000.00000 RFO step: Lambda0=5.710513532D-02 Lambda=-2.47522849D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.344 Iteration 1 RMS(Cart)= 0.04887842 RMS(Int)= 0.00252593 Iteration 2 RMS(Cart)= 0.00224097 RMS(Int)= 0.00087495 Iteration 3 RMS(Cart)= 0.00000558 RMS(Int)= 0.00087492 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87675 0.01465 0.00000 -0.01441 -0.01432 2.86243 R2 3.09179 -0.02539 0.00000 -0.01818 -0.01852 3.07327 R3 2.01360 0.01443 0.00000 -0.00499 -0.00478 2.00881 R4 2.02416 0.00787 0.00000 0.00345 0.00345 2.02761 R5 4.19811 -0.01689 0.00000 -0.11452 -0.11539 4.08272 R6 2.62491 -0.06792 0.00000 -0.02969 -0.02948 2.59543 R7 2.11298 -0.03004 0.00000 -0.00997 -0.00997 2.10301 R8 2.87920 0.01165 0.00000 -0.01229 -0.01211 2.86709 R9 2.11297 -0.03013 0.00000 -0.01002 -0.01002 2.10295 R10 3.15291 -0.03598 0.00000 0.04226 0.04314 3.19605 R11 2.02416 0.00967 0.00000 0.00435 0.00435 2.02851 R12 2.02544 0.00981 0.00000 0.00209 0.00250 2.02794 R13 2.80589 0.03356 0.00000 0.00585 0.00555 2.81144 R14 4.06265 -0.00398 0.00000 -0.08199 -0.08237 3.98028 R15 2.11318 -0.02410 0.00000 -0.00966 -0.00966 2.10352 R16 2.11245 -0.02377 0.00000 -0.00931 -0.00931 2.10313 R17 4.07478 -0.00226 0.00000 -0.07230 -0.07241 4.00238 R18 2.11318 -0.02047 0.00000 -0.00755 -0.00755 2.10563 R19 2.13038 -0.01355 0.00000 0.00311 0.00405 2.13442 A1 1.84060 -0.00188 0.00000 -0.00421 -0.00545 1.83515 A2 2.04146 -0.00254 0.00000 0.02455 0.02476 2.06622 A3 1.81194 0.00849 0.00000 0.02133 0.02114 1.83308 A4 1.62515 -0.00032 0.00000 0.01236 0.01298 1.63813 A5 1.81331 0.00691 0.00000 -0.03571 -0.03543 1.77788 A6 2.04970 -0.00944 0.00000 -0.00892 -0.00785 2.04185 A7 1.91595 -0.00257 0.00000 0.00416 0.00289 1.91884 A8 1.51344 0.00779 0.00000 -0.07033 -0.07051 1.44293 A9 2.55963 -0.01243 0.00000 0.01432 0.01228 2.57191 A10 1.97517 0.01057 0.00000 0.00707 0.00668 1.98185 A11 1.86311 0.03084 0.00000 0.02054 0.02059 1.88370 A12 2.44462 -0.04151 0.00000 -0.02810 -0.02797 2.41665 A13 1.97671 0.00930 0.00000 0.00947 0.00937 1.98608 A14 2.44334 -0.04037 0.00000 -0.02916 -0.02912 2.41423 A15 1.86312 0.03108 0.00000 0.01965 0.01966 1.88277 A16 1.84978 -0.00110 0.00000 0.00104 -0.00136 1.84842 A17 1.79252 0.01374 0.00000 0.00445 0.00018 1.79270 A18 2.02079 -0.00336 0.00000 0.00376 0.00269 2.02348 A19 2.18063 -0.02433 0.00000 0.10568 0.10602 2.28665 A20 1.76477 0.01364 0.00000 -0.07793 -0.07680 1.68796 A21 1.86958 -0.00019 0.00000 -0.03377 -0.03075 1.83882 A22 1.90501 0.00116 0.00000 -0.00426 -0.00375 1.90126 A23 1.92379 -0.00347 0.00000 0.01348 0.01266 1.93645 A24 1.87136 -0.00221 0.00000 -0.04804 -0.05014 1.82122 A25 2.41605 0.00283 0.00000 0.01571 0.01462 2.43067 A26 1.95757 0.00638 0.00000 0.03534 0.03497 1.99255 A27 1.87400 0.00037 0.00000 -0.05741 -0.05914 1.81485 A28 1.62595 -0.00398 0.00000 -0.00548 -0.00622 1.61973 A29 1.61578 -0.00583 0.00000 -0.02953 -0.02878 1.58700 A30 1.92942 -0.00247 0.00000 0.05506 0.05642 1.98584 A31 1.91909 -0.00725 0.00000 0.00221 0.00202 1.92111 A32 1.91203 -0.00323 0.00000 0.00217 0.00214 1.91417 A33 1.84180 0.00980 0.00000 -0.06671 -0.06622 1.77558 A34 2.41927 -0.00383 0.00000 0.01548 0.01523 2.43450 A35 1.89699 0.01289 0.00000 -0.01619 -0.01624 1.88075 A36 2.01802 -0.00927 0.00000 0.07394 0.07390 2.09192 A37 1.63490 -0.00465 0.00000 0.00376 0.00411 1.63901 A38 1.54586 0.00679 0.00000 -0.09051 -0.09018 1.45568 A39 1.87347 -0.00312 0.00000 0.00203 0.00103 1.87449 D1 1.09528 0.00071 0.00000 0.04720 0.04786 1.14314 D2 -2.06702 -0.00317 0.00000 0.02980 0.02982 -2.03720 D3 3.09982 0.00666 0.00000 0.01309 0.01301 3.11283 D4 -0.06248 0.00278 0.00000 -0.00431 -0.00503 -0.06751 D5 -1.07033 0.00819 0.00000 0.04877 0.04892 -1.02141 D6 2.05055 0.00430 0.00000 0.03138 0.03088 2.08144 D7 1.56576 -0.00183 0.00000 0.08489 0.08532 1.65108 D8 -1.59654 -0.00571 0.00000 0.06750 0.06728 -1.52926 D9 -1.00452 0.00955 0.00000 0.01536 0.01552 -0.98900 D10 -3.08822 0.00016 0.00000 0.03254 0.03289 -3.05533 D11 1.18305 0.00019 0.00000 0.06410 0.06399 1.24704 D12 3.12179 0.00992 0.00000 0.00704 0.00704 3.12884 D13 1.03809 0.00053 0.00000 0.02421 0.02441 1.06250 D14 -0.97383 0.00056 0.00000 0.05577 0.05551 -0.91831 D15 1.00278 0.01370 0.00000 0.03424 0.03385 1.03663 D16 -1.08092 0.00431 0.00000 0.05142 0.05122 -1.02971 D17 -3.09284 0.00433 0.00000 0.08298 0.08232 -3.01052 D18 -0.05867 -0.00209 0.00000 -0.06227 -0.06257 -0.12124 D19 3.08946 -0.00680 0.00000 -0.05069 -0.05133 3.03812 D20 3.11382 0.00188 0.00000 -0.03754 -0.03786 3.07596 D21 -0.02124 -0.00282 0.00000 -0.02596 -0.02662 -0.04786 D22 -1.00026 0.00268 0.00000 0.05446 0.05416 -0.94610 D23 1.31189 -0.01861 0.00000 0.18294 0.18205 1.49394 D24 -2.94045 -0.01155 0.00000 0.14668 0.14624 -2.79421 D25 2.13694 0.00558 0.00000 0.04651 0.04613 2.18308 D26 -1.83409 -0.01570 0.00000 0.17499 0.17402 -1.66007 D27 0.19676 -0.00864 0.00000 0.13873 0.13821 0.33496 D28 1.00707 -0.00915 0.00000 -0.00605 -0.00571 1.00136 D29 -3.11879 -0.00266 0.00000 0.04434 0.04472 -3.07407 D30 -1.01768 -0.00899 0.00000 0.08953 0.08914 -0.92854 D31 -1.06345 -0.01026 0.00000 -0.08811 -0.08973 -1.15319 D32 1.09386 -0.00378 0.00000 -0.03772 -0.03930 1.05457 D33 -3.08821 -0.01010 0.00000 0.00747 0.00512 -3.08309 D34 3.12165 -0.00716 0.00000 -0.03678 -0.03570 3.08595 D35 -1.00422 -0.00067 0.00000 0.01361 0.01474 -0.98949 D36 1.09689 -0.00700 0.00000 0.05880 0.05916 1.15605 D37 -0.01472 0.00057 0.00000 -0.02032 -0.02066 -0.03538 D38 -0.00036 -0.00660 0.00000 -0.02483 -0.02538 -0.02574 D39 2.07814 0.00019 0.00000 -0.02627 -0.02674 2.05140 D40 -2.09763 -0.00037 0.00000 0.01428 0.01414 -2.08349 D41 -0.00002 0.00594 0.00000 0.00759 0.00778 0.00776 D42 0.01435 -0.00124 0.00000 0.00308 0.00306 0.01740 D43 2.09285 0.00556 0.00000 0.00164 0.00170 2.09454 D44 -2.08292 0.00499 0.00000 0.04219 0.04257 -2.04035 D45 -2.15189 -0.00011 0.00000 -0.05815 -0.05864 -2.21053 D46 -2.13752 -0.00729 0.00000 -0.06266 -0.06336 -2.20089 D47 -0.05903 -0.00049 0.00000 -0.06411 -0.06472 -0.12375 D48 2.04839 -0.00106 0.00000 -0.02356 -0.02385 2.02454 D49 2.00835 -0.00123 0.00000 -0.10999 -0.10958 1.89877 D50 2.02272 -0.00841 0.00000 -0.11450 -0.11430 1.90842 D51 -2.18197 -0.00161 0.00000 -0.11595 -0.11566 -2.29763 D52 -0.07456 -0.00218 0.00000 -0.07539 -0.07478 -0.14934 Item Value Threshold Converged? Maximum Force 0.067918 0.000450 NO RMS Force 0.014185 0.000300 NO Maximum Displacement 0.189118 0.001800 NO RMS Displacement 0.048899 0.001200 NO Predicted change in Energy= 7.433464D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639827 0.209483 -0.008788 2 6 0 -0.866730 0.340715 0.077691 3 6 0 -1.313962 1.631926 -0.060502 4 6 0 -0.202298 2.663603 -0.102263 5 6 0 0.721855 2.405841 1.290545 6 6 0 1.210677 1.000690 1.292358 7 1 0 1.071085 -0.754230 0.114838 8 1 0 0.898757 0.605472 -0.971807 9 1 0 -1.293096 -0.680037 0.199139 10 1 0 -2.283884 2.171437 -0.141623 11 1 0 0.073931 2.671399 -1.139526 12 1 0 -0.489745 3.672718 0.122884 13 1 0 1.527500 3.168681 1.380461 14 1 0 -0.017895 2.434306 2.121552 15 1 0 2.324003 1.028106 1.256117 16 1 0 0.917097 0.304267 2.131732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514733 0.000000 3 C 2.417295 1.373442 0.000000 4 C 2.596271 2.422739 1.517201 0.000000 5 C 2.553231 2.873911 2.562972 1.691276 0.000000 6 C 1.626303 2.495316 2.933001 2.589739 1.487750 7 H 1.063018 2.226075 3.378303 3.653795 3.389734 8 H 1.072967 2.070867 2.603885 2.490851 2.896699 9 H 2.137913 1.112866 2.326590 3.529959 3.843675 10 H 3.523492 2.325504 1.112835 2.139340 3.337741 11 H 2.767641 2.792588 2.042313 1.073442 2.528947 12 H 3.645170 3.353566 2.208573 1.073139 2.106272 13 H 3.387452 3.927714 3.537216 2.333619 1.113137 14 H 3.149728 3.046475 2.661760 2.243198 1.112930 15 H 2.259774 3.470154 3.915722 3.301855 2.113343 16 H 2.160484 2.720745 3.397970 3.436604 2.272076 6 7 8 9 10 6 C 0.000000 7 H 2.117967 0.000000 8 H 2.319469 1.749080 0.000000 9 H 3.207624 2.366847 2.797833 0.000000 10 H 3.954606 4.458824 3.642892 3.037875 0.000000 11 H 3.161886 3.781888 2.230813 3.859133 2.608652 12 H 3.376216 4.694051 3.540379 4.426924 2.354303 13 H 2.192789 4.147210 3.535326 4.915681 4.223492 14 H 2.062088 3.921675 3.708606 3.875686 3.213373 15 H 1.114253 2.459480 2.678356 4.137434 4.949091 16 H 1.129489 2.282978 3.118175 3.096567 4.347499 11 12 13 14 15 11 H 0.000000 12 H 1.707058 0.000000 13 H 2.951354 2.429986 0.000000 14 H 3.270975 2.398120 1.864609 0.000000 15 H 3.674554 4.024347 2.287344 2.865460 0.000000 16 H 4.124970 4.166670 3.023553 2.326237 1.808323 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 -0.461771 -1.197892 0.511234 2 6 0 0.803862 -1.179986 -0.320793 3 6 0 1.477689 0.015687 -0.269174 4 6 0 0.728978 1.108845 0.469972 5 6 0 -0.789303 1.211334 -0.268088 6 6 0 -1.451329 -0.119117 -0.197201 7 1 0 -1.057916 -2.077997 0.505504 8 1 0 -0.140254 -0.980183 1.511477 9 1 0 0.930592 -2.188737 -0.773376 10 1 0 2.438823 0.444436 -0.630831 11 1 0 1.004822 0.934228 1.492565 12 1 0 1.038773 2.114573 0.259812 13 1 0 -1.388385 2.042194 0.167626 14 1 0 -0.561936 1.341288 -1.349767 15 1 0 -2.378614 -0.005393 0.410061 16 1 0 -1.734656 -0.657638 -1.148761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7405517 4.3692959 2.7264928 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.9059365407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.645184166 A.U. after 13 cycles Convg = 0.6186D-08 -V/T = 2.0034 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 0.008403283 0.024795256 0.037031359 2 6 -0.014714133 0.009307472 -0.010313900 3 6 -0.001523280 -0.020121054 0.014420092 4 6 0.000116540 0.007743700 0.050082471 5 6 -0.029684883 0.013304598 -0.022201811 6 6 0.041445462 -0.050337711 -0.028328037 7 1 -0.009597827 -0.020749423 -0.007357543 8 1 0.019593491 0.007033910 0.000924399 9 1 -0.019083124 0.036669436 -0.004625445 10 1 0.008118968 -0.039653352 0.007492101 11 1 0.039816792 -0.001087183 0.000777800 12 1 -0.023032759 0.005446989 -0.006582104 13 1 -0.018523405 -0.014684000 0.001194486 14 1 0.010857270 0.021741387 -0.018476947 15 1 -0.017020404 -0.010003366 -0.000297788 16 1 0.004828009 0.030593341 -0.013739134 ------------------------------------------------------------------- Cartesian Forces: Max 0.050337711 RMS 0.021365450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055400868 RMS 0.013700854 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- 0.00855 0.01035 0.01490 0.01633 0.02140 Eigenvalues --- 0.02944 0.03343 0.03516 0.04146 0.04733 Eigenvalues --- 0.05062 0.05602 0.05904 0.06559 0.06833 Eigenvalues --- 0.07003 0.08438 0.09193 0.09470 0.10843 Eigenvalues --- 0.11379 0.12541 0.14112 0.15929 0.15990 Eigenvalues --- 0.16940 0.18574 0.20063 0.25983 0.27130 Eigenvalues --- 0.28300 0.31423 0.31565 0.31581 0.31582 Eigenvalues --- 0.31582 0.31587 0.32573 0.33504 0.37226 Eigenvalues --- 0.37230 0.433241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D26 D32 D33 D42 D43 1 0.23453 -0.22406 -0.22236 0.22120 0.20262 D20 D27 D31 D41 D25 1 0.20190 0.19957 -0.19862 0.19604 0.19276 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03423 -0.03423 -0.04899 0.03343 2 R2 -0.00864 0.00864 0.00179 0.01035 3 R3 0.01670 -0.01670 0.00320 0.01490 4 R4 -0.00023 0.00023 -0.00529 0.01633 5 R5 0.16564 -0.16564 -0.00369 0.02140 6 R6 0.00073 -0.00073 -0.00535 0.02944 7 R7 -0.00795 0.00795 0.00066 0.00855 8 R8 0.02970 -0.02970 0.00720 0.03516 9 R9 -0.00794 0.00794 -0.00487 0.04146 10 R10 -0.12771 0.12771 -0.00425 0.04733 11 R11 -0.00026 0.00026 -0.00256 0.05062 12 R12 0.00601 -0.00601 0.00249 0.05602 13 R13 0.03128 -0.03128 0.00437 0.05904 14 R14 0.15973 -0.15973 -0.00236 0.06559 15 R15 -0.00329 0.00329 -0.00153 0.06833 16 R16 -0.00327 0.00327 0.00258 0.07003 17 R17 0.13701 -0.13701 -0.01790 0.08438 18 R18 -0.00338 0.00338 0.00254 0.09193 19 R19 -0.01529 0.01529 -0.01430 0.09470 20 A1 0.00769 -0.00769 -0.00330 0.10843 21 A2 -0.06503 0.06503 0.00241 0.11379 22 A3 -0.01010 0.01010 -0.00715 0.12541 23 A4 -0.01712 0.01712 -0.02118 0.14112 24 A5 0.08845 -0.08845 0.02965 0.15929 25 A6 -0.01019 0.01019 0.00976 0.15990 26 A7 -0.01290 0.01290 -0.01151 0.16940 27 A8 0.13091 -0.13091 0.00186 0.18574 28 A9 -0.04091 0.04091 -0.01237 0.20063 29 A10 0.00180 -0.00180 -0.00315 0.25983 30 A11 0.01220 -0.01220 0.00156 0.27130 31 A12 -0.01237 0.01237 -0.00003 0.28300 32 A13 -0.00843 0.00843 0.01166 0.31423 33 A14 -0.00737 0.00737 -0.02000 0.31565 34 A15 0.01584 -0.01584 0.00486 0.31581 35 A16 0.01010 -0.01010 -0.00028 0.31582 36 A17 0.04238 -0.04238 -0.00031 0.31582 37 A18 -0.02494 0.02494 -0.01589 0.31587 38 A19 -0.23835 0.23835 0.01568 0.32573 39 A20 0.16464 -0.16464 0.01446 0.33504 40 A21 0.04405 -0.04405 0.00509 0.37226 41 A22 0.00763 -0.00763 0.00258 0.37230 42 A23 -0.02935 0.02935 -0.02674 0.43324 43 A24 0.08090 -0.08090 0.000001000.00000 44 A25 -0.02383 0.02383 0.000001000.00000 45 A26 -0.05234 0.05234 0.000001000.00000 46 A27 0.12550 -0.12550 0.000001000.00000 47 A28 0.01116 -0.01116 0.000001000.00000 48 A29 0.02284 -0.02284 0.000001000.00000 49 A30 -0.11120 0.11120 0.000001000.00000 50 A31 -0.00349 0.00349 0.000001000.00000 51 A32 -0.01865 0.01865 0.000001000.00000 52 A33 0.11658 -0.11658 0.000001000.00000 53 A34 -0.02841 0.02841 0.000001000.00000 54 A35 0.04397 -0.04397 0.000001000.00000 55 A36 -0.12389 0.12389 0.000001000.00000 56 A37 -0.01153 0.01153 0.000001000.00000 57 A38 0.14546 -0.14546 0.000001000.00000 58 A39 -0.01057 0.01057 0.000001000.00000 59 D1 -0.07849 0.07849 0.000001000.00000 60 D2 -0.04704 0.04704 0.000001000.00000 61 D3 0.00360 -0.00360 0.000001000.00000 62 D4 0.03505 -0.03505 0.000001000.00000 63 D5 -0.06551 0.06551 0.000001000.00000 64 D6 -0.03406 0.03406 0.000001000.00000 65 D7 -0.13547 0.13547 0.000001000.00000 66 D8 -0.10401 0.10401 0.000001000.00000 67 D9 -0.00988 0.00988 0.000001000.00000 68 D10 -0.05025 0.05025 0.000001000.00000 69 D11 -0.08717 0.08717 0.000001000.00000 70 D12 0.01840 -0.01840 0.000001000.00000 71 D13 -0.02197 0.02197 0.000001000.00000 72 D14 -0.05889 0.05889 0.000001000.00000 73 D15 -0.02273 0.02273 0.000001000.00000 74 D16 -0.06310 0.06310 0.000001000.00000 75 D17 -0.10002 0.10002 0.000001000.00000 76 D18 0.08715 -0.08715 0.000001000.00000 77 D19 0.08233 -0.08233 0.000001000.00000 78 D20 0.04099 -0.04099 0.000001000.00000 79 D21 0.03616 -0.03616 0.000001000.00000 80 D22 -0.07276 0.07276 0.000001000.00000 81 D23 -0.33283 0.33283 0.000001000.00000 82 D24 -0.26442 0.26442 0.000001000.00000 83 D25 -0.06956 0.06956 0.000001000.00000 84 D26 -0.32962 0.32962 0.000001000.00000 85 D27 -0.26121 0.26121 0.000001000.00000 86 D28 -0.00146 0.00146 0.000001000.00000 87 D29 -0.08397 0.08397 0.000001000.00000 88 D30 -0.18388 0.18388 0.000001000.00000 89 D31 0.13618 -0.13618 0.000001000.00000 90 D32 0.05367 -0.05367 0.000001000.00000 91 D33 -0.04625 0.04625 0.000001000.00000 92 D34 0.03938 -0.03938 0.000001000.00000 93 D35 -0.04313 0.04313 0.000001000.00000 94 D36 -0.14305 0.14305 0.000001000.00000 95 D37 0.03065 -0.03065 0.000001000.00000 96 D38 0.01599 -0.01599 0.000001000.00000 97 D39 0.03253 -0.03253 0.000001000.00000 98 D40 -0.03644 0.03644 0.000001000.00000 99 D41 -0.00351 0.00351 0.000001000.00000 100 D42 -0.01817 0.01817 0.000001000.00000 101 D43 -0.00163 0.00163 0.000001000.00000 102 D44 -0.07060 0.07060 0.000001000.00000 103 D45 0.10131 -0.10131 0.000001000.00000 104 D46 0.08665 -0.08665 0.000001000.00000 105 D47 0.10320 -0.10320 0.000001000.00000 106 D48 0.03422 -0.03422 0.000001000.00000 107 D49 0.18297 -0.18297 0.000001000.00000 108 D50 0.16831 -0.16831 0.000001000.00000 109 D51 0.18486 -0.18486 0.000001000.00000 110 D52 0.11588 -0.11588 0.000001000.00000 RFO step: Lambda0=6.847250538D-02 Lambda=-2.39359702D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.05124274 RMS(Int)= 0.00269922 Iteration 2 RMS(Cart)= 0.00241991 RMS(Int)= 0.00087708 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00087703 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86243 0.01768 0.00000 -0.01183 -0.01165 2.85078 R2 3.07327 -0.02650 0.00000 -0.02236 -0.02314 3.05013 R3 2.00881 0.01596 0.00000 -0.00337 -0.00298 2.00583 R4 2.02761 0.00649 0.00000 0.00347 0.00347 2.03108 R5 4.08272 -0.01246 0.00000 -0.12091 -0.12138 3.96134 R6 2.59543 -0.05540 0.00000 -0.02680 -0.02656 2.56887 R7 2.10301 -0.02683 0.00000 -0.01141 -0.01141 2.09160 R8 2.86709 0.01275 0.00000 -0.01021 -0.00999 2.85710 R9 2.10295 -0.02685 0.00000 -0.01141 -0.01141 2.09155 R10 3.19605 -0.03795 0.00000 0.03962 0.04044 3.23649 R11 2.02851 0.00949 0.00000 0.00507 0.00507 2.03358 R12 2.02794 0.00830 0.00000 -0.00102 -0.00074 2.02720 R13 2.81144 0.03228 0.00000 0.00405 0.00364 2.81508 R14 3.98028 -0.00127 0.00000 -0.09018 -0.09034 3.88993 R15 2.10352 -0.02337 0.00000 -0.01215 -0.01215 2.09137 R16 2.10313 -0.02046 0.00000 -0.01025 -0.01025 2.09288 R17 4.00238 -0.00051 0.00000 -0.08127 -0.08160 3.92077 R18 2.10563 -0.01724 0.00000 -0.00832 -0.00832 2.09732 R19 2.13442 -0.01618 0.00000 -0.00484 -0.00411 2.13032 A1 1.83515 0.00024 0.00000 0.00031 -0.00083 1.83433 A2 2.06622 -0.00528 0.00000 0.02375 0.02402 2.09024 A3 1.83308 0.00684 0.00000 0.02032 0.02009 1.85317 A4 1.63813 0.00057 0.00000 0.01607 0.01646 1.65458 A5 1.77788 0.00798 0.00000 -0.03946 -0.03910 1.73878 A6 2.04185 -0.00873 0.00000 -0.00918 -0.00827 2.03358 A7 1.91884 -0.00225 0.00000 0.00318 0.00184 1.92068 A8 1.44293 0.01033 0.00000 -0.06926 -0.06921 1.37372 A9 2.57191 -0.01304 0.00000 0.00611 0.00404 2.57595 A10 1.98185 0.00847 0.00000 0.00815 0.00764 1.98949 A11 1.88370 0.02892 0.00000 0.02487 0.02483 1.90853 A12 2.41665 -0.03754 0.00000 -0.03419 -0.03402 2.38263 A13 1.98608 0.00730 0.00000 0.01446 0.01434 2.00042 A14 2.41423 -0.03603 0.00000 -0.03632 -0.03624 2.37799 A15 1.88277 0.02879 0.00000 0.02186 0.02191 1.90468 A16 1.84842 -0.00056 0.00000 -0.00205 -0.00461 1.84380 A17 1.79270 0.01716 0.00000 0.00321 -0.00081 1.79188 A18 2.02348 -0.00526 0.00000 0.00089 -0.00010 2.02339 A19 2.28665 -0.03088 0.00000 0.09237 0.09279 2.37944 A20 1.68796 0.01636 0.00000 -0.07651 -0.07545 1.61251 A21 1.83882 0.00111 0.00000 -0.02177 -0.01869 1.82014 A22 1.90126 0.00349 0.00000 0.00431 0.00481 1.90607 A23 1.93645 -0.00400 0.00000 0.01323 0.01207 1.94852 A24 1.82122 -0.00226 0.00000 -0.05603 -0.05755 1.76367 A25 2.43067 0.00467 0.00000 0.02084 0.01951 2.45018 A26 1.99255 0.00342 0.00000 0.03437 0.03364 2.02619 A27 1.81485 0.00426 0.00000 -0.06472 -0.06573 1.74912 A28 1.61973 -0.00351 0.00000 -0.00548 -0.00644 1.61329 A29 1.58700 -0.00800 0.00000 -0.03298 -0.03176 1.55524 A30 1.98584 -0.00470 0.00000 0.05660 0.05784 2.04368 A31 1.92111 -0.00772 0.00000 0.00304 0.00265 1.92376 A32 1.91417 -0.00400 0.00000 0.00426 0.00440 1.91858 A33 1.77558 0.01350 0.00000 -0.06257 -0.06189 1.71369 A34 2.43450 -0.00401 0.00000 0.01839 0.01792 2.45242 A35 1.88075 0.01416 0.00000 -0.00754 -0.00776 1.87299 A36 2.09192 -0.01350 0.00000 0.05291 0.05288 2.14480 A37 1.63901 -0.00530 0.00000 0.00525 0.00565 1.64466 A38 1.45568 0.01050 0.00000 -0.08456 -0.08415 1.37153 A39 1.87449 -0.00286 0.00000 0.00652 0.00565 1.88014 D1 1.14314 -0.00010 0.00000 0.03914 0.03973 1.18287 D2 -2.03720 -0.00411 0.00000 0.01518 0.01492 -2.02227 D3 3.11283 0.00729 0.00000 0.00240 0.00243 3.11526 D4 -0.06751 0.00328 0.00000 -0.02157 -0.02237 -0.08988 D5 -1.02141 0.00637 0.00000 0.03925 0.03940 -0.98201 D6 2.08144 0.00236 0.00000 0.01529 0.01460 2.09603 D7 1.65108 -0.00471 0.00000 0.07230 0.07266 1.72374 D8 -1.52926 -0.00872 0.00000 0.04834 0.04786 -1.48140 D9 -0.98900 0.00903 0.00000 0.02820 0.02808 -0.96092 D10 -3.05533 -0.00120 0.00000 0.03300 0.03329 -3.02204 D11 1.24704 -0.00293 0.00000 0.05405 0.05425 1.30129 D12 3.12884 0.01112 0.00000 0.01987 0.01947 -3.13487 D13 1.06250 0.00089 0.00000 0.02467 0.02469 1.08719 D14 -0.91831 -0.00084 0.00000 0.04572 0.04565 -0.87266 D15 1.03663 0.01294 0.00000 0.04877 0.04801 1.08464 D16 -1.02971 0.00271 0.00000 0.05357 0.05323 -0.97648 D17 -3.01052 0.00098 0.00000 0.07462 0.07419 -2.93633 D18 -0.12124 -0.00159 0.00000 -0.06407 -0.06464 -0.18588 D19 3.03812 -0.00704 0.00000 -0.06487 -0.06545 2.97268 D20 3.07596 0.00129 0.00000 -0.03225 -0.03306 3.04290 D21 -0.04786 -0.00416 0.00000 -0.03306 -0.03388 -0.08174 D22 -0.94610 0.00359 0.00000 0.06566 0.06540 -0.88070 D23 1.49394 -0.02312 0.00000 0.18164 0.18038 1.67432 D24 -2.79421 -0.01333 0.00000 0.15783 0.15735 -2.63686 D25 2.18308 0.00678 0.00000 0.06563 0.06540 2.24847 D26 -1.66007 -0.01994 0.00000 0.18160 0.18038 -1.47969 D27 0.33496 -0.01014 0.00000 0.15780 0.15735 0.49232 D28 1.00136 -0.00728 0.00000 -0.01162 -0.01140 0.98996 D29 -3.07407 -0.00318 0.00000 0.04508 0.04525 -3.02882 D30 -0.92854 -0.01246 0.00000 0.08576 0.08526 -0.84328 D31 -1.15319 -0.00594 0.00000 -0.09889 -0.10039 -1.25358 D32 1.05457 -0.00184 0.00000 -0.04219 -0.04374 1.01082 D33 -3.08309 -0.01112 0.00000 -0.00151 -0.00373 -3.08682 D34 3.08595 -0.00669 0.00000 -0.04139 -0.04020 3.04575 D35 -0.98949 -0.00259 0.00000 0.01531 0.01645 -0.97304 D36 1.15605 -0.01187 0.00000 0.05599 0.05646 1.21250 D37 -0.03538 0.00002 0.00000 -0.02694 -0.02719 -0.06257 D38 -0.02574 -0.00837 0.00000 -0.04150 -0.04216 -0.06790 D39 2.05140 -0.00075 0.00000 -0.02457 -0.02501 2.02639 D40 -2.08349 -0.00225 0.00000 0.01771 0.01785 -2.06564 D41 0.00776 0.00554 0.00000 0.00752 0.00790 0.01566 D42 0.01740 -0.00285 0.00000 -0.00703 -0.00707 0.01033 D43 2.09454 0.00477 0.00000 0.00989 0.01007 2.10462 D44 -2.04035 0.00327 0.00000 0.05217 0.05294 -1.98741 D45 -2.21053 0.00006 0.00000 -0.07269 -0.07322 -2.28376 D46 -2.20089 -0.00832 0.00000 -0.08725 -0.08820 -2.28909 D47 -0.12375 -0.00070 0.00000 -0.07032 -0.07105 -0.19480 D48 2.02454 -0.00220 0.00000 -0.02804 -0.02819 1.99635 D49 1.89877 0.00082 0.00000 -0.11838 -0.11813 1.78064 D50 1.90842 -0.00757 0.00000 -0.13293 -0.13310 1.77532 D51 -2.29763 0.00005 0.00000 -0.11601 -0.11596 -2.41358 D52 -0.14934 -0.00145 0.00000 -0.07373 -0.07310 -0.22243 Item Value Threshold Converged? Maximum Force 0.055401 0.000450 NO RMS Force 0.013701 0.000300 NO Maximum Displacement 0.207166 0.001800 NO RMS Displacement 0.051294 0.001200 NO Predicted change in Energy= 1.282061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633768 0.199727 0.016579 2 6 0 -0.862449 0.364960 0.115601 3 6 0 -1.292743 1.637912 -0.090250 4 6 0 -0.194211 2.676129 -0.125109 5 6 0 0.741119 2.406256 1.283997 6 6 0 1.229958 0.999073 1.285749 7 1 0 1.071009 -0.752641 0.185313 8 1 0 0.911858 0.565904 -0.954905 9 1 0 -1.330771 -0.624676 0.277957 10 1 0 -2.269591 2.138536 -0.232186 11 1 0 -0.001997 2.781026 -1.178718 12 1 0 -0.470774 3.662586 0.193022 13 1 0 1.511484 3.189318 1.418708 14 1 0 -0.051034 2.340002 2.055145 15 1 0 2.337561 1.034094 1.224436 16 1 0 0.953935 0.256173 2.087467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508567 0.000000 3 C 2.406499 1.359388 0.000000 4 C 2.614994 2.417847 1.511913 0.000000 5 C 2.546889 2.846659 2.572061 1.712674 0.000000 6 C 1.614060 2.479821 2.943723 2.613675 1.489675 7 H 1.061440 2.234313 3.373130 3.667917 3.360739 8 H 1.074802 2.081952 2.599441 2.522895 2.903227 9 H 2.146479 1.106826 2.292668 3.514192 3.806756 10 H 3.500052 2.290541 1.106799 2.146550 3.381547 11 H 2.914797 2.872806 2.038994 1.076123 2.599546 12 H 3.639031 3.321708 2.203447 1.072750 2.058464 13 H 3.416725 3.912881 3.542245 2.357145 1.106705 14 H 3.034054 2.884617 2.576333 2.210654 1.107504 15 H 2.248999 3.452147 3.907954 3.305665 2.105945 16 H 2.096252 2.683159 3.420412 3.474180 2.305150 6 7 8 9 10 6 C 0.000000 7 H 2.074784 0.000000 8 H 2.304203 1.750425 0.000000 9 H 3.195236 2.406970 2.822554 0.000000 10 H 3.981124 4.437660 3.621756 2.962595 0.000000 11 H 3.281260 3.936843 2.406656 3.935270 2.539823 12 H 3.343777 4.676686 3.580342 4.373491 2.395678 13 H 2.212263 4.153833 3.588299 4.891449 4.257479 14 H 2.007735 3.784138 3.624222 3.685843 3.192878 15 H 1.109852 2.424120 2.646008 4.135698 4.956551 16 H 1.127316 2.156294 3.058387 3.044684 4.394907 11 12 13 14 15 11 H 0.000000 12 H 1.696635 0.000000 13 H 3.033801 2.378158 0.000000 14 H 3.264166 2.322265 1.888876 0.000000 15 H 3.781594 3.982403 2.316276 2.846201 0.000000 16 H 4.237530 4.149985 3.059647 2.313731 1.806767 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 -0.631886 -1.114173 0.513536 2 6 0 0.611260 -1.263579 -0.327914 3 6 0 1.464486 -0.208514 -0.245572 4 6 0 0.899949 1.004473 0.458589 5 6 0 -0.614682 1.305164 -0.282176 6 6 0 -1.463626 0.085804 -0.174543 7 1 0 -1.372434 -1.874460 0.499089 8 1 0 -0.293943 -0.948105 1.520222 9 1 0 0.610677 -2.260224 -0.809330 10 1 0 2.496207 0.013281 -0.579282 11 1 0 1.264708 0.884769 1.463906 12 1 0 1.291697 1.952961 0.146026 13 1 0 -1.067333 2.247106 0.082033 14 1 0 -0.339676 1.259094 -1.354003 15 1 0 -2.339835 0.347810 0.454251 16 1 0 -1.843078 -0.477274 -1.074433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7732885 4.3686009 2.7237051 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3307348745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.632478783 A.U. after 13 cycles Convg = 0.8360D-08 -V/T = 2.0029 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 0.016514629 0.028144466 0.032951458 2 6 -0.014974647 -0.001320610 -0.015025515 3 6 -0.006014415 -0.013695800 0.017556101 4 6 0.001084200 0.011482637 0.052038701 5 6 -0.037877247 -0.002865935 -0.025555599 6 6 0.047222570 -0.049560643 -0.035022629 7 1 -0.012204098 -0.024705493 -0.009675945 8 1 0.015957802 0.005869218 0.001095980 9 1 -0.016224753 0.032285915 -0.007053159 10 1 0.006960127 -0.033837577 0.010543867 11 1 0.044119002 -0.003143507 -0.001194889 12 1 -0.028499208 0.007462600 -0.007989033 13 1 -0.016554919 -0.014425733 0.002153982 14 1 0.009683470 0.032481218 -0.011011972 15 1 -0.013619896 -0.011840865 -0.000130499 16 1 0.004427383 0.037670108 -0.003680852 ------------------------------------------------------------------- Cartesian Forces: Max 0.052038701 RMS 0.022459084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042868295 RMS 0.013307719 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- 0.00828 0.01053 0.01436 0.01545 0.02124 Eigenvalues --- 0.02913 0.03204 0.03248 0.03914 0.04648 Eigenvalues --- 0.05027 0.05712 0.05951 0.06582 0.06675 Eigenvalues --- 0.07058 0.08585 0.09346 0.09774 0.10913 Eigenvalues --- 0.11460 0.12549 0.14191 0.15903 0.15983 Eigenvalues --- 0.16749 0.18675 0.20020 0.25984 0.27112 Eigenvalues --- 0.28271 0.31507 0.31574 0.31580 0.31581 Eigenvalues --- 0.31582 0.31591 0.32800 0.33671 0.37227 Eigenvalues --- 0.37230 0.433301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D32 D33 D43 D41 1 0.24279 -0.23486 -0.22928 0.21780 0.20710 D31 D44 D50 D26 D46 1 -0.20626 0.19603 0.19397 0.19300 0.17912 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04006 -0.04006 -0.05722 0.03248 2 R2 0.01361 -0.01361 0.00279 0.01053 3 R3 0.00387 -0.00387 0.00390 0.01436 4 R4 -0.00009 0.00009 -0.00461 0.01545 5 R5 0.17006 -0.17006 -0.00429 0.02124 6 R6 0.00906 -0.00906 -0.00335 0.02913 7 R7 -0.00576 0.00576 0.00941 0.03204 8 R8 0.02981 -0.02981 0.00097 0.00828 9 R9 -0.00576 0.00576 -0.00783 0.03914 10 R10 -0.12452 0.12452 -0.00674 0.04648 11 R11 -0.00011 0.00011 -0.00242 0.05027 12 R12 0.01828 -0.01828 0.00168 0.05712 13 R13 0.02550 -0.02550 -0.00204 0.05951 14 R14 0.15885 -0.15885 -0.00355 0.06582 15 R15 -0.00066 0.00066 0.00110 0.06675 16 R16 -0.00068 0.00068 0.00397 0.07058 17 R17 0.17788 -0.17788 -0.01534 0.08585 18 R18 -0.00072 0.00072 0.00058 0.09346 19 R19 -0.05601 0.05601 -0.01938 0.09774 20 A1 0.01344 -0.01344 0.00055 0.10913 21 A2 -0.06293 0.06293 0.00261 0.11460 22 A3 -0.02451 0.02451 -0.00891 0.12549 23 A4 0.00876 -0.00876 -0.01890 0.14191 24 A5 0.10637 -0.10637 0.02353 0.15903 25 A6 -0.02816 0.02816 0.01414 0.15983 26 A7 -0.00234 0.00234 -0.01516 0.16749 27 A8 0.14272 -0.14272 0.00239 0.18675 28 A9 -0.06392 0.06392 -0.01247 0.20020 29 A10 0.00743 -0.00743 -0.00315 0.25984 30 A11 -0.00040 0.00040 0.00210 0.27112 31 A12 0.00078 -0.00078 0.00201 0.28271 32 A13 -0.00682 0.00682 0.01234 0.31507 33 A14 0.00041 -0.00041 -0.01122 0.31574 34 A15 0.00656 -0.00656 -0.00629 0.31580 35 A16 0.00931 -0.00931 -0.00014 0.31581 36 A17 0.03623 -0.03623 -0.00019 0.31582 37 A18 -0.02553 0.02553 -0.01725 0.31591 38 A19 -0.18034 0.18034 0.01765 0.32800 39 A20 0.15131 -0.15131 0.01165 0.33671 40 A21 0.01414 -0.01414 0.00461 0.37227 41 A22 0.00360 -0.00360 0.00215 0.37230 42 A23 -0.03625 0.03625 -0.02081 0.43330 43 A24 0.08149 -0.08149 0.000001000.00000 44 A25 -0.01697 0.01697 0.000001000.00000 45 A26 -0.04589 0.04589 0.000001000.00000 46 A27 0.13621 -0.13621 0.000001000.00000 47 A28 0.00347 -0.00347 0.000001000.00000 48 A29 0.00793 -0.00793 0.000001000.00000 49 A30 -0.10879 0.10879 0.000001000.00000 50 A31 0.00512 -0.00512 0.000001000.00000 51 A32 -0.04175 0.04175 0.000001000.00000 52 A33 0.11999 -0.11999 0.000001000.00000 53 A34 -0.03086 0.03086 0.000001000.00000 54 A35 0.03275 -0.03275 0.000001000.00000 55 A36 -0.09896 0.09896 0.000001000.00000 56 A37 -0.01896 0.01896 0.000001000.00000 57 A38 0.14377 -0.14377 0.000001000.00000 58 A39 -0.01555 0.01555 0.000001000.00000 59 D1 -0.11856 0.11856 0.000001000.00000 60 D2 -0.02080 0.02080 0.000001000.00000 61 D3 -0.00695 0.00695 0.000001000.00000 62 D4 0.09081 -0.09081 0.000001000.00000 63 D5 -0.08013 0.08013 0.000001000.00000 64 D6 0.01762 -0.01762 0.000001000.00000 65 D7 -0.17748 0.17748 0.000001000.00000 66 D8 -0.07972 0.07972 0.000001000.00000 67 D9 -0.00272 0.00272 0.000001000.00000 68 D10 -0.02049 0.02049 0.000001000.00000 69 D11 -0.04467 0.04467 0.000001000.00000 70 D12 0.01442 -0.01442 0.000001000.00000 71 D13 -0.00335 0.00335 0.000001000.00000 72 D14 -0.02753 0.02753 0.000001000.00000 73 D15 -0.03971 0.03971 0.000001000.00000 74 D16 -0.05749 0.05749 0.000001000.00000 75 D17 -0.08167 0.08167 0.000001000.00000 76 D18 0.13264 -0.13264 0.000001000.00000 77 D19 0.11997 -0.11997 0.000001000.00000 78 D20 -0.00155 0.00155 0.000001000.00000 79 D21 -0.01421 0.01421 0.000001000.00000 80 D22 -0.10861 0.10861 0.000001000.00000 81 D23 -0.30978 0.30978 0.000001000.00000 82 D24 -0.28173 0.28173 0.000001000.00000 83 D25 -0.09937 0.09937 0.000001000.00000 84 D26 -0.30053 0.30053 0.000001000.00000 85 D27 -0.27248 0.27248 0.000001000.00000 86 D28 0.00725 -0.00725 0.000001000.00000 87 D29 -0.07930 0.07930 0.000001000.00000 88 D30 -0.17726 0.17726 0.000001000.00000 89 D31 0.13981 -0.13981 0.000001000.00000 90 D32 0.05326 -0.05326 0.000001000.00000 91 D33 -0.04470 0.04470 0.000001000.00000 92 D34 0.03331 -0.03331 0.000001000.00000 93 D35 -0.05324 0.05324 0.000001000.00000 94 D36 -0.15120 0.15120 0.000001000.00000 95 D37 0.03136 -0.03136 0.000001000.00000 96 D38 0.02044 -0.02044 0.000001000.00000 97 D39 0.00354 -0.00354 0.000001000.00000 98 D40 -0.06948 0.06948 0.000001000.00000 99 D41 -0.00040 0.00040 0.000001000.00000 100 D42 -0.01131 0.01131 0.000001000.00000 101 D43 -0.02821 0.02821 0.000001000.00000 102 D44 -0.10124 0.10124 0.000001000.00000 103 D45 0.11529 -0.11529 0.000001000.00000 104 D46 0.10438 -0.10438 0.000001000.00000 105 D47 0.08748 -0.08748 0.000001000.00000 106 D48 0.01445 -0.01445 0.000001000.00000 107 D49 0.17787 -0.17787 0.000001000.00000 108 D50 0.16695 -0.16695 0.000001000.00000 109 D51 0.15005 -0.15005 0.000001000.00000 110 D52 0.07703 -0.07703 0.000001000.00000 RFO step: Lambda0=7.571955765D-02 Lambda=-2.36971862D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.05260153 RMS(Int)= 0.00256687 Iteration 2 RMS(Cart)= 0.00250894 RMS(Int)= 0.00087698 Iteration 3 RMS(Cart)= 0.00000434 RMS(Int)= 0.00087697 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00087697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85078 0.02017 0.00000 -0.01410 -0.01375 2.83703 R2 3.05013 -0.02626 0.00000 -0.03727 -0.03823 3.01191 R3 2.00583 0.01630 0.00000 0.00489 0.00545 2.01128 R4 2.03108 0.00514 0.00000 0.00298 0.00298 2.03406 R5 3.96134 -0.00686 0.00000 -0.12120 -0.12163 3.83971 R6 2.56887 -0.04287 0.00000 -0.02798 -0.02791 2.54096 R7 2.09160 -0.02304 0.00000 -0.01164 -0.01164 2.07996 R8 2.85710 0.01356 0.00000 -0.00888 -0.00881 2.84829 R9 2.09155 -0.02280 0.00000 -0.01142 -0.01142 2.08013 R10 3.23649 -0.03867 0.00000 0.03746 0.03835 3.27484 R11 2.03358 0.00874 0.00000 0.00489 0.00489 2.03847 R12 2.02720 0.00802 0.00000 -0.00811 -0.00782 2.01938 R13 2.81508 0.03245 0.00000 0.00857 0.00820 2.82328 R14 3.88993 0.00169 0.00000 -0.08836 -0.08848 3.80146 R15 2.09137 -0.02147 0.00000 -0.01355 -0.01355 2.07782 R16 2.09288 -0.01654 0.00000 -0.01038 -0.01038 2.08250 R17 3.92077 0.00189 0.00000 -0.10751 -0.10792 3.81285 R18 2.09732 -0.01396 0.00000 -0.00886 -0.00886 2.08846 R19 2.13032 -0.01689 0.00000 0.01982 0.02059 2.15091 A1 1.83433 0.00270 0.00000 -0.00087 -0.00137 1.83296 A2 2.09024 -0.00795 0.00000 0.01967 0.01940 2.10964 A3 1.85317 0.00507 0.00000 0.02780 0.02721 1.88037 A4 1.65458 0.00154 0.00000 -0.00009 0.00034 1.65492 A5 1.73878 0.00916 0.00000 -0.05100 -0.05042 1.68835 A6 2.03358 -0.00829 0.00000 0.00320 0.00346 2.03704 A7 1.92068 -0.00176 0.00000 -0.00219 -0.00321 1.91747 A8 1.37372 0.01247 0.00000 -0.07615 -0.07587 1.29786 A9 2.57595 -0.01283 0.00000 0.02134 0.01910 2.59505 A10 1.98949 0.00616 0.00000 0.00283 0.00065 1.99014 A11 1.90853 0.02635 0.00000 0.03197 0.03050 1.93903 A12 2.38263 -0.03271 0.00000 -0.04102 -0.04123 2.34140 A13 2.00042 0.00513 0.00000 0.01307 0.01210 2.01252 A14 2.37799 -0.03106 0.00000 -0.03957 -0.03906 2.33893 A15 1.90468 0.02600 0.00000 0.02648 0.02694 1.93162 A16 1.84380 0.00056 0.00000 -0.00001 -0.00274 1.84107 A17 1.79188 0.02050 0.00000 0.01049 0.00872 1.80061 A18 2.02339 -0.00671 0.00000 -0.00157 -0.00194 2.02144 A19 2.37944 -0.03597 0.00000 0.05163 0.05224 2.43168 A20 1.61251 0.01795 0.00000 -0.06874 -0.06828 1.54423 A21 1.82014 0.00116 0.00000 -0.00162 -0.00002 1.82012 A22 1.90607 0.00487 0.00000 0.00901 0.00905 1.91512 A23 1.94852 -0.00438 0.00000 0.01714 0.01606 1.96458 A24 1.76367 -0.00151 0.00000 -0.05602 -0.05681 1.70686 A25 2.45018 0.00608 0.00000 0.01892 0.01723 2.46741 A26 2.02619 0.00083 0.00000 0.02890 0.02795 2.05413 A27 1.74912 0.00908 0.00000 -0.06628 -0.06649 1.68263 A28 1.61329 -0.00324 0.00000 0.00012 -0.00064 1.61265 A29 1.55524 -0.01006 0.00000 -0.02942 -0.02823 1.52701 A30 2.04368 -0.00768 0.00000 0.05045 0.05135 2.09504 A31 1.92376 -0.00834 0.00000 -0.00409 -0.00506 1.91870 A32 1.91858 -0.00465 0.00000 0.01913 0.01949 1.93807 A33 1.71369 0.01620 0.00000 -0.06312 -0.06212 1.65157 A34 2.45242 -0.00485 0.00000 0.01826 0.01719 2.46961 A35 1.87299 0.01506 0.00000 0.00435 0.00398 1.87697 A36 2.14480 -0.01629 0.00000 0.03066 0.03020 2.17499 A37 1.64466 -0.00559 0.00000 0.01056 0.01068 1.65533 A38 1.37153 0.01331 0.00000 -0.08189 -0.08114 1.29040 A39 1.88014 -0.00262 0.00000 0.01068 0.01027 1.89041 D1 1.18287 -0.00108 0.00000 0.06939 0.06993 1.25280 D2 -2.02227 -0.00502 0.00000 -0.01027 -0.01190 -2.03418 D3 3.11526 0.00836 0.00000 0.01455 0.01504 3.13029 D4 -0.08988 0.00442 0.00000 -0.06511 -0.06680 -0.15668 D5 -0.98201 0.00448 0.00000 0.05163 0.05202 -0.92999 D6 2.09603 0.00055 0.00000 -0.02804 -0.02982 2.06622 D7 1.72374 -0.00703 0.00000 0.10270 0.10371 1.82746 D8 -1.48140 -0.01096 0.00000 0.02303 0.02188 -1.45952 D9 -0.96092 0.00813 0.00000 0.02718 0.02675 -0.93417 D10 -3.02204 -0.00243 0.00000 0.01264 0.01293 -3.00911 D11 1.30129 -0.00542 0.00000 0.02346 0.02416 1.32546 D12 -3.13487 0.01180 0.00000 0.02841 0.02743 -3.10745 D13 1.08719 0.00125 0.00000 0.01387 0.01361 1.10080 D14 -0.87266 -0.00175 0.00000 0.02469 0.02485 -0.84782 D15 1.08464 0.01172 0.00000 0.06311 0.06197 1.14661 D16 -0.97648 0.00116 0.00000 0.04857 0.04815 -0.92833 D17 -2.93633 -0.00183 0.00000 0.05939 0.05939 -2.87694 D18 -0.18588 -0.00051 0.00000 -0.10312 -0.10353 -0.28940 D19 2.97268 -0.00650 0.00000 -0.10181 -0.10169 2.87099 D20 3.04290 0.00107 0.00000 0.00153 -0.00120 3.04170 D21 -0.08174 -0.00492 0.00000 0.00284 0.00064 -0.08110 D22 -0.88070 0.00356 0.00000 0.09806 0.09752 -0.78318 D23 1.67432 -0.02643 0.00000 0.17546 0.17473 1.84905 D24 -2.63686 -0.01529 0.00000 0.17935 0.17928 -2.45759 D25 2.24847 0.00743 0.00000 0.09648 0.09549 2.34396 D26 -1.47969 -0.02257 0.00000 0.17388 0.17269 -1.30700 D27 0.49232 -0.01142 0.00000 0.17776 0.17724 0.66955 D28 0.98996 -0.00516 0.00000 -0.01688 -0.01692 0.97304 D29 -3.02882 -0.00357 0.00000 0.04225 0.04220 -2.98662 D30 -0.84328 -0.01596 0.00000 0.07649 0.07594 -0.76734 D31 -1.25358 -0.00159 0.00000 -0.09812 -0.09886 -1.35244 D32 1.01082 0.00001 0.00000 -0.03899 -0.03974 0.97109 D33 -3.08682 -0.01239 0.00000 -0.00475 -0.00599 -3.09281 D34 3.04575 -0.00607 0.00000 -0.04181 -0.04101 3.00473 D35 -0.97304 -0.00448 0.00000 0.01732 0.01811 -0.95493 D36 1.21250 -0.01687 0.00000 0.05155 0.05185 1.26436 D37 -0.06257 -0.00058 0.00000 -0.03275 -0.03273 -0.09530 D38 -0.06790 -0.00994 0.00000 -0.05561 -0.05614 -0.12404 D39 2.02639 -0.00188 0.00000 -0.00935 -0.00962 2.01676 D40 -2.06564 -0.00416 0.00000 0.03658 0.03702 -2.02862 D41 0.01566 0.00516 0.00000 0.00482 0.00536 0.02102 D42 0.01033 -0.00420 0.00000 -0.01804 -0.01805 -0.00772 D43 2.10462 0.00386 0.00000 0.02823 0.02847 2.13308 D44 -1.98741 0.00159 0.00000 0.07416 0.07511 -1.91230 D45 -2.28376 0.00050 0.00000 -0.08771 -0.08804 -2.37180 D46 -2.28909 -0.00887 0.00000 -0.11057 -0.11144 -2.40053 D47 -0.19480 -0.00081 0.00000 -0.06430 -0.06493 -0.25973 D48 1.99635 -0.00308 0.00000 -0.01837 -0.01828 1.97807 D49 1.78064 0.00290 0.00000 -0.11894 -0.11879 1.66185 D50 1.77532 -0.00647 0.00000 -0.14180 -0.14219 1.63312 D51 -2.41358 0.00159 0.00000 -0.09553 -0.09568 -2.50926 D52 -0.22243 -0.00068 0.00000 -0.04960 -0.04903 -0.27146 Item Value Threshold Converged? Maximum Force 0.042868 0.000450 NO RMS Force 0.013308 0.000300 NO Maximum Displacement 0.208158 0.001800 NO RMS Displacement 0.052535 0.001200 NO Predicted change in Energy= 1.740808D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624700 0.201658 0.042158 2 6 0 -0.857854 0.397711 0.174354 3 6 0 -1.274013 1.641866 -0.120424 4 6 0 -0.194784 2.693789 -0.143400 5 6 0 0.761409 2.406682 1.273091 6 6 0 1.257676 0.997503 1.269461 7 1 0 1.072686 -0.739114 0.259043 8 1 0 0.911589 0.524752 -0.943688 9 1 0 -1.370044 -0.560417 0.350758 10 1 0 -2.255784 2.087447 -0.342338 11 1 0 -0.060126 2.884720 -1.196507 12 1 0 -0.462595 3.644362 0.264787 13 1 0 1.493849 3.205907 1.456791 14 1 0 -0.066555 2.243667 1.981843 15 1 0 2.359679 1.032624 1.193681 16 1 0 0.977289 0.211221 2.043196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501292 0.000000 3 C 2.388670 1.344620 0.000000 4 C 2.629963 2.410934 1.507251 0.000000 5 C 2.529035 2.804496 2.582589 1.732969 0.000000 6 C 1.593832 2.456517 2.959127 2.642575 1.494015 7 H 1.064322 2.241992 3.364529 3.681476 3.319822 8 H 1.076378 2.096923 2.588931 2.563054 2.911756 9 H 2.157544 1.100667 2.254171 3.495038 3.767953 10 H 3.464279 2.253084 1.100756 2.157532 3.437292 11 H 3.033496 2.949719 2.043566 1.078713 2.646196 12 H 3.617179 3.271872 2.194715 1.068610 2.011644 13 H 3.432509 3.880865 3.548928 2.382092 1.099534 14 H 2.900002 2.701986 2.497929 2.176169 1.102011 15 H 2.242022 3.434336 3.911747 3.327543 2.109220 16 H 2.031886 2.625852 3.434582 3.509716 2.336604 6 7 8 9 10 6 C 0.000000 7 H 2.017673 0.000000 8 H 2.289388 1.752105 0.000000 9 H 3.189991 2.450974 2.838844 0.000000 10 H 4.016252 4.407927 3.582721 2.876822 0.000000 11 H 3.373305 4.066210 2.564682 3.997360 2.487200 12 H 3.312788 4.644565 3.616733 4.302444 2.451145 13 H 2.228883 4.144294 3.645534 4.859053 4.306689 14 H 1.952947 3.628070 3.531313 3.496057 3.196710 15 H 1.105164 2.380957 2.631207 4.142359 4.977400 16 H 1.138211 2.023719 3.004013 2.994953 4.434384 11 12 13 14 15 11 H 0.000000 12 H 1.695411 0.000000 13 H 3.091600 2.332550 0.000000 14 H 3.242360 2.251017 1.906946 0.000000 15 H 3.872817 3.955913 2.354155 2.823904 0.000000 16 H 4.326604 4.125829 3.094972 2.285654 1.818621 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 -0.709395 -1.052551 0.515912 2 6 0 0.499523 -1.274518 -0.346136 3 6 0 1.446902 -0.329473 -0.214351 4 6 0 0.994066 0.949797 0.441553 5 6 0 -0.525725 1.335387 -0.296512 6 6 0 -1.466393 0.184638 -0.144857 7 1 0 -1.530320 -1.729453 0.490103 8 1 0 -0.370581 -0.927066 1.529839 9 1 0 0.462889 -2.260673 -0.833603 10 1 0 2.508871 -0.266483 -0.497049 11 1 0 1.434840 0.891430 1.424372 12 1 0 1.391494 1.851179 0.027439 13 1 0 -0.890181 2.333831 -0.014986 14 1 0 -0.242300 1.125779 -1.340621 15 1 0 -2.305473 0.521790 0.490486 16 1 0 -1.893111 -0.420015 -1.009629 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8452471 4.3563249 2.7272662 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.0120579094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.615085532 A.U. after 12 cycles Convg = 0.8863D-08 -V/T = 2.0024 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 0.028267028 0.023084863 0.030028706 2 6 -0.016747991 -0.015088889 -0.025145984 3 6 -0.010549172 -0.004349422 0.019877314 4 6 0.005950746 0.009938783 0.051115335 5 6 -0.043100224 -0.017608358 -0.027970161 6 6 0.048392089 -0.047427651 -0.033325433 7 1 -0.016796959 -0.026933457 -0.013576624 8 1 0.011712218 0.005405163 0.001261442 9 1 -0.012860109 0.027347814 -0.007150156 10 1 0.005478470 -0.026683349 0.013937325 11 1 0.044968704 -0.003077472 -0.002346368 12 1 -0.033846820 0.012073345 -0.008775981 13 1 -0.014454509 -0.012857909 0.002425987 14 1 0.006472061 0.041909768 -0.002105475 15 1 -0.010734176 -0.013124977 -0.000559960 16 1 0.007848646 0.047391748 0.002310032 ------------------------------------------------------------------- Cartesian Forces: Max 0.051115335 RMS 0.023606096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037674364 RMS 0.012916918 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- 0.00739 0.00822 0.01128 0.01392 0.01834 Eigenvalues --- 0.02358 0.02788 0.03010 0.04165 0.04942 Eigenvalues --- 0.05192 0.05751 0.06047 0.06454 0.06576 Eigenvalues --- 0.07171 0.08848 0.09497 0.10235 0.11022 Eigenvalues --- 0.11560 0.12655 0.14326 0.15702 0.15991 Eigenvalues --- 0.16678 0.18669 0.20007 0.26166 0.27061 Eigenvalues --- 0.28241 0.31576 0.31580 0.31582 0.31583 Eigenvalues --- 0.31593 0.31633 0.32985 0.33850 0.37229 Eigenvalues --- 0.37231 0.433811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D26 D27 D19 D25 D6 1 0.35104 0.33155 -0.25840 0.24153 -0.23342 D4 D50 D46 D2 D23 1 -0.19797 -0.19525 -0.18425 -0.18195 0.17136 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06494 0.00528 -0.00982 0.00739 2 R2 0.02317 0.00562 0.00410 0.00822 3 R3 0.01869 -0.00346 0.00570 0.01128 4 R4 -0.00033 -0.00121 0.00757 0.01392 5 R5 0.19208 -0.02079 -0.01325 0.01834 6 R6 0.03087 0.01319 0.01884 0.02358 7 R7 -0.00810 0.00118 0.00638 0.02788 8 R8 0.04710 -0.00513 0.02031 0.03010 9 R9 -0.00811 0.00226 0.01951 0.04165 10 R10 -0.18008 0.03301 -0.02133 0.04942 11 R11 -0.00045 0.00054 0.03781 0.05192 12 R12 0.00500 0.00045 -0.00168 0.05751 13 R13 0.01163 0.00406 -0.00369 0.06047 14 R14 0.24503 -0.08909 -0.00463 0.06454 15 R15 -0.00154 -0.00346 -0.00965 0.06576 16 R16 -0.00167 0.00270 0.01667 0.07171 17 R17 0.21526 -0.03200 -0.03781 0.08848 18 R18 -0.00183 -0.00042 0.00694 0.09497 19 R19 -0.05033 0.00510 -0.04156 0.10235 20 A1 0.03494 0.03181 0.00880 0.11022 21 A2 -0.02297 -0.02355 0.00313 0.11560 22 A3 -0.03873 -0.00788 -0.02288 0.12655 23 A4 0.00435 0.06512 -0.03740 0.14326 24 A5 0.11657 -0.02195 0.02737 0.15702 25 A6 -0.04671 0.03153 -0.03270 0.15991 26 A7 -0.03154 -0.00510 -0.04182 0.16678 27 A8 0.19139 -0.06740 0.00253 0.18669 28 A9 -0.06098 0.00844 -0.02723 0.20007 29 A10 -0.02510 0.01473 -0.01995 0.26166 30 A11 0.03511 -0.01140 0.00747 0.27061 31 A12 -0.02986 -0.02572 0.00840 0.28241 32 A13 -0.02023 0.03528 -0.01638 0.31576 33 A14 0.00448 -0.01922 -0.01203 0.31580 34 A15 0.01618 -0.01301 -0.00354 0.31582 35 A16 0.05692 -0.00506 0.00927 0.31583 36 A17 -0.14977 0.02641 -0.03430 0.31593 37 A18 -0.08114 -0.02822 0.01791 0.31633 38 A19 0.12568 0.06205 0.03413 0.32985 39 A20 0.22719 -0.06745 0.02377 0.33850 40 A21 -0.18378 -0.01911 0.00666 0.37229 41 A22 0.02099 0.02037 0.00539 0.37231 42 A23 -0.07058 -0.00374 -0.02502 0.43381 43 A24 -0.00174 -0.02636 0.000001000.00000 44 A25 -0.01227 0.02678 0.000001000.00000 45 A26 -0.02443 -0.00054 0.000001000.00000 46 A27 0.16127 -0.00159 0.000001000.00000 47 A28 -0.01398 0.00701 0.000001000.00000 48 A29 -0.07395 -0.05475 0.000001000.00000 49 A30 -0.05492 0.00990 0.000001000.00000 50 A31 -0.01832 0.02008 0.000001000.00000 51 A32 0.02370 -0.01458 0.000001000.00000 52 A33 0.12144 -0.01702 0.000001000.00000 53 A34 -0.05551 0.02249 0.000001000.00000 54 A35 0.05021 0.00776 0.000001000.00000 55 A36 -0.14700 -0.01671 0.000001000.00000 56 A37 0.00926 0.03122 0.000001000.00000 57 A38 0.18240 -0.06038 0.000001000.00000 58 A39 -0.01441 0.01620 0.000001000.00000 59 D1 -0.04502 -0.05138 0.000001000.00000 60 D2 -0.16134 -0.18195 0.000001000.00000 61 D3 0.11553 -0.06740 0.000001000.00000 62 D4 -0.00078 -0.19797 0.000001000.00000 63 D5 0.01155 -0.10285 0.000001000.00000 64 D6 -0.10476 -0.23342 0.000001000.00000 65 D7 -0.11230 -0.02937 0.000001000.00000 66 D8 -0.22861 -0.15994 0.000001000.00000 67 D9 0.02558 0.09723 0.000001000.00000 68 D10 -0.03987 0.08388 0.000001000.00000 69 D11 -0.08391 0.07719 0.000001000.00000 70 D12 -0.00837 0.12130 0.000001000.00000 71 D13 -0.07381 0.10796 0.000001000.00000 72 D14 -0.11785 0.10126 0.000001000.00000 73 D15 -0.02554 0.12895 0.000001000.00000 74 D16 -0.09099 0.11560 0.000001000.00000 75 D17 -0.13503 0.10891 0.000001000.00000 76 D18 0.00035 -0.02439 0.000001000.00000 77 D19 -0.03287 -0.25840 0.000001000.00000 78 D20 0.14457 0.14272 0.000001000.00000 79 D21 0.11134 -0.09130 0.000001000.00000 80 D22 0.00181 0.06185 0.000001000.00000 81 D23 0.08855 0.17136 0.000001000.00000 82 D24 -0.26404 0.15187 0.000001000.00000 83 D25 0.02733 0.24153 0.000001000.00000 84 D26 0.11406 0.35104 0.000001000.00000 85 D27 -0.23853 0.33155 0.000001000.00000 86 D28 0.02208 -0.01280 0.000001000.00000 87 D29 -0.05516 0.00159 0.000001000.00000 88 D30 -0.15580 -0.00495 0.000001000.00000 89 D31 0.04971 -0.15109 0.000001000.00000 90 D32 -0.02753 -0.13670 0.000001000.00000 91 D33 -0.12817 -0.14324 0.000001000.00000 92 D34 0.01085 -0.06275 0.000001000.00000 93 D35 -0.06639 -0.04837 0.000001000.00000 94 D36 -0.16703 -0.05491 0.000001000.00000 95 D37 -0.02737 -0.06679 0.000001000.00000 96 D38 -0.01658 -0.16993 0.000001000.00000 97 D39 0.02146 -0.06795 0.000001000.00000 98 D40 -0.08316 -0.05007 0.000001000.00000 99 D41 -0.04491 -0.00708 0.000001000.00000 100 D42 -0.03411 -0.11022 0.000001000.00000 101 D43 0.00392 -0.00824 0.000001000.00000 102 D44 -0.10070 0.00964 0.000001000.00000 103 D45 0.07691 -0.08111 0.000001000.00000 104 D46 0.08771 -0.18425 0.000001000.00000 105 D47 0.12574 -0.08227 0.000001000.00000 106 D48 0.02112 -0.06439 0.000001000.00000 107 D49 0.03684 -0.09211 0.000001000.00000 108 D50 0.04763 -0.19525 0.000001000.00000 109 D51 0.08567 -0.09327 0.000001000.00000 110 D52 -0.01895 -0.07538 0.000001000.00000 RFO step: Lambda0=1.418757523D-02 Lambda=-8.52120623D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.07993647 RMS(Int)= 0.00779564 Iteration 2 RMS(Cart)= 0.00632514 RMS(Int)= 0.00241425 Iteration 3 RMS(Cart)= 0.00006498 RMS(Int)= 0.00241294 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00241294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83703 0.02386 0.00000 0.03561 0.03443 2.87146 R2 3.01191 -0.02245 0.00000 -0.03778 -0.03979 2.97212 R3 2.01128 0.01264 0.00000 0.01059 0.01277 2.02405 R4 2.03406 0.00359 0.00000 0.00369 0.00369 2.03775 R5 3.83971 -0.00213 0.00000 0.00169 0.00021 3.83992 R6 2.54096 -0.02755 0.00000 -0.02269 -0.02262 2.51835 R7 2.07996 -0.01897 0.00000 -0.02595 -0.02595 2.05401 R8 2.84829 0.01435 0.00000 0.01840 0.01962 2.86791 R9 2.08013 -0.01850 0.00000 -0.02460 -0.02460 2.05553 R10 3.27484 -0.03767 0.00000 -0.06322 -0.06383 3.21101 R11 2.03847 0.00736 0.00000 0.00862 0.00862 2.04710 R12 2.01938 0.00989 0.00000 0.01155 0.01271 2.03210 R13 2.82328 0.03303 0.00000 0.05132 0.05134 2.87461 R14 3.80146 0.00497 0.00000 -0.03361 -0.03324 3.76821 R15 2.07782 -0.01857 0.00000 -0.02691 -0.02691 2.05091 R16 2.08250 -0.01242 0.00000 -0.01583 -0.01583 2.06667 R17 3.81285 0.00594 0.00000 0.01565 0.01618 3.82903 R18 2.08846 -0.01108 0.00000 -0.01638 -0.01638 2.07207 R19 2.15091 -0.02213 0.00000 -0.03363 -0.03219 2.11872 A1 1.83296 0.00504 0.00000 0.04185 0.03976 1.87272 A2 2.10964 -0.01031 0.00000 -0.05885 -0.05919 2.05045 A3 1.88037 0.00277 0.00000 0.00285 0.00298 1.88335 A4 1.65492 0.00316 0.00000 0.06341 0.06155 1.71647 A5 1.68835 0.01091 0.00000 0.02615 0.02684 1.71519 A6 2.03704 -0.00811 0.00000 -0.00053 -0.00055 2.03649 A7 1.91747 -0.00080 0.00000 -0.00858 -0.00877 1.90870 A8 1.29786 0.01538 0.00000 -0.00530 -0.00266 1.29520 A9 2.59505 -0.01338 0.00000 -0.03168 -0.03309 2.56196 A10 1.99014 0.00379 0.00000 0.02473 0.02371 2.01386 A11 1.93903 0.02234 0.00000 0.03910 0.03533 1.97436 A12 2.34140 -0.02615 0.00000 -0.08202 -0.08286 2.25855 A13 2.01252 0.00319 0.00000 0.03660 0.03187 2.04439 A14 2.33893 -0.02526 0.00000 -0.07308 -0.07703 2.26189 A15 1.93162 0.02214 0.00000 0.03927 0.03263 1.96424 A16 1.84107 0.00184 0.00000 0.00608 0.00694 1.84800 A17 1.80061 0.02204 0.00000 0.08359 0.08656 1.88716 A18 2.02144 -0.00755 0.00000 -0.05058 -0.05064 1.97081 A19 2.43168 -0.03765 0.00000 -0.07052 -0.07365 2.35804 A20 1.54423 0.01833 0.00000 0.00810 0.00814 1.55236 A21 1.82012 0.00004 0.00000 -0.01072 -0.01155 1.80857 A22 1.91512 0.00632 0.00000 0.03211 0.02845 1.94357 A23 1.96458 -0.00509 0.00000 -0.01843 -0.01736 1.94723 A24 1.70686 -0.00031 0.00000 -0.01081 -0.01177 1.69509 A25 2.46741 0.00821 0.00000 0.03300 0.02748 2.49489 A26 2.05413 -0.00147 0.00000 -0.00905 -0.00839 2.04574 A27 1.68263 0.01394 0.00000 0.05418 0.05592 1.73856 A28 1.61265 -0.00385 0.00000 0.00643 0.00847 1.62112 A29 1.52701 -0.01185 0.00000 -0.07946 -0.07971 1.44730 A30 2.09504 -0.01074 0.00000 -0.03817 -0.03918 2.05585 A31 1.91870 -0.00865 0.00000 0.01285 0.01207 1.93077 A32 1.93807 -0.00566 0.00000 -0.03294 -0.03324 1.90483 A33 1.65157 0.01801 0.00000 0.03211 0.03242 1.68399 A34 2.46961 -0.00686 0.00000 0.00761 -0.00164 2.46797 A35 1.87697 0.01560 0.00000 0.04745 0.04784 1.92481 A36 2.17499 -0.01779 0.00000 -0.07668 -0.07547 2.09952 A37 1.65533 -0.00530 0.00000 0.01689 0.01799 1.67332 A38 1.29040 0.01585 0.00000 -0.00469 -0.00311 1.28729 A39 1.89041 -0.00263 0.00000 0.01087 0.01108 1.90149 D1 1.25280 -0.00348 0.00000 -0.07688 -0.07695 1.17584 D2 -2.03418 -0.00619 0.00000 -0.18910 -0.19057 -2.22475 D3 3.13029 0.00897 0.00000 -0.04193 -0.04535 3.08494 D4 -0.15668 0.00625 0.00000 -0.15414 -0.15897 -0.31565 D5 -0.92999 0.00170 0.00000 -0.10206 -0.10210 -1.03210 D6 2.06622 -0.00101 0.00000 -0.21427 -0.21572 1.85050 D7 1.82746 -0.01168 0.00000 -0.07810 -0.07743 1.75003 D8 -1.45952 -0.01439 0.00000 -0.19031 -0.19104 -1.65056 D9 -0.93417 0.00716 0.00000 0.11055 0.10990 -0.82428 D10 -3.00911 -0.00312 0.00000 0.06408 0.06402 -2.94509 D11 1.32546 -0.00691 0.00000 0.04572 0.04624 1.37169 D12 -3.10745 0.01226 0.00000 0.15010 0.14940 -2.95805 D13 1.10080 0.00198 0.00000 0.10363 0.10352 1.20432 D14 -0.84782 -0.00181 0.00000 0.08527 0.08574 -0.76208 D15 1.14661 0.00954 0.00000 0.14425 0.14320 1.28981 D16 -0.92833 -0.00074 0.00000 0.09778 0.09733 -0.83100 D17 -2.87694 -0.00453 0.00000 0.07943 0.07954 -2.79740 D18 -0.28940 0.00192 0.00000 -0.01057 -0.01136 -0.30077 D19 2.87099 -0.00396 0.00000 -0.22511 -0.21482 2.65616 D20 3.04170 -0.00105 0.00000 0.11826 0.10889 -3.13259 D21 -0.08110 -0.00693 0.00000 -0.09627 -0.09457 -0.17566 D22 -0.78318 0.00259 0.00000 0.06047 0.05978 -0.72340 D23 1.84905 -0.02749 0.00000 0.04846 0.04978 1.89882 D24 -2.45759 -0.01711 0.00000 0.06459 0.06373 -2.39386 D25 2.34396 0.00663 0.00000 0.22414 0.22802 2.57198 D26 -1.30700 -0.02345 0.00000 0.21213 0.21802 -1.08898 D27 0.66955 -0.01307 0.00000 0.22825 0.23197 0.90153 D28 0.97304 -0.00294 0.00000 -0.02315 -0.02122 0.95181 D29 -2.98662 -0.00375 0.00000 -0.02293 -0.02270 -3.00932 D30 -0.76734 -0.01916 0.00000 -0.08397 -0.08325 -0.85059 D31 -1.35244 0.00225 0.00000 -0.10834 -0.10540 -1.45784 D32 0.97109 0.00145 0.00000 -0.10812 -0.10687 0.86421 D33 -3.09281 -0.01397 0.00000 -0.16916 -0.16742 3.02295 D34 3.00473 -0.00520 0.00000 -0.07287 -0.07092 2.93381 D35 -0.95493 -0.00600 0.00000 -0.07265 -0.07240 -1.02733 D36 1.26436 -0.02142 0.00000 -0.13368 -0.13295 1.13141 D37 -0.09530 -0.00091 0.00000 -0.06294 -0.06428 -0.15959 D38 -0.12404 -0.01108 0.00000 -0.18945 -0.18920 -0.31324 D39 2.01676 -0.00331 0.00000 -0.06633 -0.06737 1.94939 D40 -2.02862 -0.00660 0.00000 -0.06863 -0.06966 -2.09828 D41 0.02102 0.00517 0.00000 0.00543 0.00506 0.02607 D42 -0.00772 -0.00499 0.00000 -0.12108 -0.11986 -0.12758 D43 2.13308 0.00278 0.00000 0.00205 0.00197 2.13505 D44 -1.91230 -0.00051 0.00000 -0.00025 -0.00032 -1.91263 D45 -2.37180 0.00154 0.00000 -0.05977 -0.05950 -2.43130 D46 -2.40053 -0.00862 0.00000 -0.18628 -0.18442 -2.58495 D47 -0.25973 -0.00085 0.00000 -0.06316 -0.06259 -0.32232 D48 1.97807 -0.00414 0.00000 -0.06546 -0.06488 1.91319 D49 1.66185 0.00528 0.00000 -0.04784 -0.04802 1.61384 D50 1.63312 -0.00489 0.00000 -0.17434 -0.17294 1.46019 D51 -2.50926 0.00289 0.00000 -0.05122 -0.05111 -2.56037 D52 -0.27146 -0.00040 0.00000 -0.05352 -0.05340 -0.32486 Item Value Threshold Converged? Maximum Force 0.037674 0.000450 NO RMS Force 0.012917 0.000300 NO Maximum Displacement 0.293748 0.001800 NO RMS Displacement 0.080662 0.001200 NO Predicted change in Energy=-3.031370D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627013 0.163302 0.088418 2 6 0 -0.870252 0.402613 0.187614 3 6 0 -1.271435 1.640082 -0.101670 4 6 0 -0.215166 2.729779 -0.093776 5 6 0 0.764494 2.418007 1.259117 6 6 0 1.310924 0.998614 1.232160 7 1 0 0.992226 -0.804815 0.365146 8 1 0 0.932035 0.385104 -0.921812 9 1 0 -1.447543 -0.517288 0.231731 10 1 0 -2.223829 1.985354 -0.497783 11 1 0 -0.035123 3.032059 -1.118324 12 1 0 -0.550021 3.634135 0.382003 13 1 0 1.475111 3.220204 1.430489 14 1 0 -0.043493 2.288876 1.984734 15 1 0 2.395080 1.011711 1.068659 16 1 0 1.077099 0.286641 2.066101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519510 0.000000 3 C 2.412699 1.332653 0.000000 4 C 2.707262 2.433932 1.517632 0.000000 5 C 2.544235 2.807549 2.569419 1.699193 0.000000 6 C 1.572777 2.490748 2.976434 2.661577 1.521181 7 H 1.071079 2.226707 3.364462 3.763212 3.352257 8 H 1.078332 2.116452 2.665123 2.738470 2.986171 9 H 2.188041 1.086935 2.190072 3.488288 3.816358 10 H 3.433774 2.192489 1.087738 2.179935 3.493417 11 H 3.181889 3.052361 2.121239 1.083276 2.582378 12 H 3.676722 3.253164 2.175000 1.075338 1.994053 13 H 3.444572 3.870954 3.519631 2.328290 1.085294 14 H 2.926372 2.733342 2.506363 2.131683 1.093635 15 H 2.192427 3.436515 3.899725 3.334126 2.161655 16 H 2.031999 2.708199 3.470827 3.507697 2.300362 6 7 8 9 10 6 C 0.000000 7 H 2.026237 0.000000 8 H 2.271464 1.753794 0.000000 9 H 3.302720 2.460274 2.794166 0.000000 10 H 4.057196 4.344272 3.563717 2.719931 0.000000 11 H 3.386963 4.240016 2.824957 4.051598 2.504216 12 H 3.336444 4.699265 3.801661 4.249993 2.508812 13 H 2.236460 4.191528 3.723714 4.893646 4.350315 14 H 2.016331 3.642348 3.608879 3.594292 3.317963 15 H 1.096493 2.400562 2.548552 4.219483 4.973534 16 H 1.121176 2.022802 2.993053 3.222582 4.511680 11 12 13 14 15 11 H 0.000000 12 H 1.696643 0.000000 13 H 2.968611 2.317719 0.000000 14 H 3.190825 2.152914 1.865668 0.000000 15 H 3.843253 4.002777 2.419650 2.901203 0.000000 16 H 4.349129 4.085269 3.027904 2.295929 1.804907 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 -0.830207 -1.019864 0.464664 2 6 0 0.423149 -1.310259 -0.343839 3 6 0 1.417664 -0.436690 -0.189628 4 6 0 1.068603 0.909293 0.418395 5 6 0 -0.404504 1.372001 -0.290911 6 6 0 -1.466026 0.296738 -0.114923 7 1 0 -1.669673 -1.670447 0.325925 8 1 0 -0.556447 -1.006976 1.507588 9 1 0 0.447839 -2.320133 -0.745053 10 1 0 2.490770 -0.582828 -0.290925 11 1 0 1.483543 0.945169 1.418408 12 1 0 1.545797 1.731937 -0.083497 13 1 0 -0.676498 2.387029 -0.019617 14 1 0 -0.120942 1.180395 -1.329620 15 1 0 -2.251873 0.646113 0.565282 16 1 0 -1.944594 -0.177577 -1.011044 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7878823 4.3597668 2.6651574 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.2550002291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.646164122 A.U. after 12 cycles Convg = 0.2931D-08 -V/T = 2.0023 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 0.013126096 0.012388789 0.029676630 2 6 -0.004000972 -0.012772478 -0.028717413 3 6 0.002585795 0.000149025 -0.003859307 4 6 0.002269429 0.008121524 0.052915273 5 6 -0.033157863 -0.024867575 -0.032207921 6 6 0.028334856 -0.027959977 -0.026163703 7 1 -0.014790094 -0.019317384 -0.012487458 8 1 0.007727013 0.005704788 0.000937270 9 1 -0.009151013 0.017056042 -0.002031041 10 1 -0.002470895 -0.014545715 0.019250890 11 1 0.033993636 -0.008423124 0.001519491 12 1 -0.029216694 0.009207004 -0.010790477 13 1 -0.005605869 -0.006407087 0.004212637 14 1 0.008386156 0.029082689 0.002126558 15 1 -0.006385541 -0.005261415 0.003570577 16 1 0.008355961 0.037844895 0.002047993 ------------------------------------------------------------------- Cartesian Forces: Max 0.052915273 RMS 0.018717980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032635693 RMS 0.009300360 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- 0.00416 0.00852 0.01171 0.01395 0.01739 Eigenvalues --- 0.02339 0.02786 0.02943 0.04185 0.04895 Eigenvalues --- 0.05019 0.05713 0.05928 0.06524 0.06680 Eigenvalues --- 0.07188 0.09230 0.09702 0.10629 0.11256 Eigenvalues --- 0.11872 0.12822 0.14332 0.15415 0.15818 Eigenvalues --- 0.17013 0.18965 0.19988 0.25941 0.27141 Eigenvalues --- 0.28237 0.31551 0.31575 0.31581 0.31582 Eigenvalues --- 0.31584 0.31649 0.32848 0.33530 0.37230 Eigenvalues --- 0.37235 0.434321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D46 D50 D23 D38 D26 1 0.28062 0.25732 -0.23241 0.22933 -0.21743 D24 D6 D27 D15 D12 1 -0.19131 0.18325 -0.17633 -0.15902 -0.15874 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08171 0.00496 0.00333 0.00416 2 R2 0.04134 0.00095 -0.00208 0.00852 3 R3 -0.00663 0.00221 0.00354 0.01171 4 R4 -0.00065 -0.00013 0.01362 0.01395 5 R5 0.18947 -0.00536 -0.01488 0.01739 6 R6 0.06448 -0.01167 0.01485 0.02339 7 R7 -0.00663 -0.00366 0.01380 0.02786 8 R8 0.04492 0.01869 0.01861 0.02943 9 R9 -0.00670 -0.00462 0.02547 0.04185 10 R10 -0.16816 0.01719 -0.02544 0.04895 11 R11 -0.00104 0.00452 -0.01889 0.05019 12 R12 0.00515 -0.00481 0.00137 0.05713 13 R13 -0.02824 0.01325 -0.00322 0.05928 14 R14 0.19463 0.07474 -0.00595 0.06524 15 R15 -0.00119 -0.00339 -0.00603 0.06680 16 R16 -0.00184 0.00114 0.01542 0.07188 17 R17 0.16989 0.01175 0.02291 0.09230 18 R18 -0.00207 0.00264 0.00679 0.09702 19 R19 -0.08332 0.00608 -0.02995 0.10629 20 A1 0.05547 -0.04666 0.00331 0.11256 21 A2 0.02334 0.01899 -0.00622 0.11872 22 A3 -0.05435 0.03499 -0.01637 0.12822 23 A4 0.02799 -0.10484 -0.03116 0.14332 24 A5 0.08934 0.00612 0.02451 0.15415 25 A6 -0.04962 -0.02460 0.02673 0.15818 26 A7 -0.05253 0.00552 -0.02918 0.17013 27 A8 0.19424 0.05444 -0.00145 0.18965 28 A9 -0.06120 0.01927 -0.01094 0.19988 29 A10 -0.02076 -0.01844 -0.01446 0.25941 30 A11 0.01988 0.00617 0.00334 0.27141 31 A12 0.01856 0.03426 0.00218 0.28237 32 A13 0.00646 -0.03467 0.00799 0.31551 33 A14 -0.01789 0.03709 -0.00729 0.31575 34 A15 0.00339 -0.00554 -0.00136 0.31581 35 A16 0.03703 -0.02756 0.00065 0.31582 36 A17 -0.14995 -0.01038 -0.00433 0.31584 37 A18 -0.04632 0.03695 -0.01417 0.31649 38 A19 0.14455 -0.02448 0.01629 0.32848 39 A20 0.19266 0.03626 0.01526 0.33530 40 A21 -0.16397 0.02237 0.00187 0.37230 41 A22 0.05394 -0.03687 0.00286 0.37235 42 A23 -0.06044 -0.00967 -0.01513 0.43432 43 A24 0.06917 0.02322 0.000001000.00000 44 A25 0.02723 -0.03349 0.000001000.00000 45 A26 -0.03755 -0.00011 0.000001000.00000 46 A27 0.10375 0.02697 0.000001000.00000 47 A28 -0.01549 -0.02160 0.000001000.00000 48 A29 0.00209 0.05563 0.000001000.00000 49 A30 -0.09595 0.00164 0.000001000.00000 50 A31 -0.01223 -0.02079 0.000001000.00000 51 A32 0.01487 0.00859 0.000001000.00000 52 A33 0.12775 -0.00616 0.000001000.00000 53 A34 -0.04003 0.00050 0.000001000.00000 54 A35 0.03881 0.00320 0.000001000.00000 55 A36 -0.15333 0.03439 0.000001000.00000 56 A37 -0.01853 -0.06363 0.000001000.00000 57 A38 0.20630 0.04459 0.000001000.00000 58 A39 0.00231 -0.02151 0.000001000.00000 59 D1 -0.14788 0.06355 0.000001000.00000 60 D2 -0.08341 0.14556 0.000001000.00000 61 D3 0.01142 0.05003 0.000001000.00000 62 D4 0.07589 0.13205 0.000001000.00000 63 D5 -0.08820 0.10123 0.000001000.00000 64 D6 -0.02372 0.18325 0.000001000.00000 65 D7 -0.22218 0.04055 0.000001000.00000 66 D8 -0.15770 0.12257 0.000001000.00000 67 D9 0.03269 -0.15203 0.000001000.00000 68 D10 -0.01753 -0.14837 0.000001000.00000 69 D11 -0.07815 -0.12458 0.000001000.00000 70 D12 -0.05477 -0.15874 0.000001000.00000 71 D13 -0.10499 -0.15508 0.000001000.00000 72 D14 -0.16561 -0.13129 0.000001000.00000 73 D15 -0.02824 -0.15902 0.000001000.00000 74 D16 -0.07847 -0.15536 0.000001000.00000 75 D17 -0.13908 -0.13157 0.000001000.00000 76 D18 0.11634 0.09479 0.000001000.00000 77 D19 0.05891 0.07058 0.000001000.00000 78 D20 0.04061 0.00388 0.000001000.00000 79 D21 -0.01682 -0.02033 0.000001000.00000 80 D22 -0.04225 -0.15055 0.000001000.00000 81 D23 0.05367 -0.23241 0.000001000.00000 82 D24 -0.26235 -0.19131 0.000001000.00000 83 D25 0.00793 -0.13557 0.000001000.00000 84 D26 0.10384 -0.21743 0.000001000.00000 85 D27 -0.21218 -0.17633 0.000001000.00000 86 D28 -0.00284 0.04528 0.000001000.00000 87 D29 -0.06137 0.00297 0.000001000.00000 88 D30 -0.15830 0.01383 0.000001000.00000 89 D31 0.02089 0.15490 0.000001000.00000 90 D32 -0.03764 0.11259 0.000001000.00000 91 D33 -0.13457 0.12345 0.000001000.00000 92 D34 0.01087 0.09199 0.000001000.00000 93 D35 -0.04767 0.04968 0.000001000.00000 94 D36 -0.14459 0.06054 0.000001000.00000 95 D37 -0.00260 0.09655 0.000001000.00000 96 D38 0.06025 0.22933 0.000001000.00000 97 D39 0.03360 0.09580 0.000001000.00000 98 D40 -0.06513 0.09909 0.000001000.00000 99 D41 -0.01406 0.00223 0.000001000.00000 100 D42 0.04879 0.13501 0.000001000.00000 101 D43 0.02213 0.00148 0.000001000.00000 102 D44 -0.07659 0.00477 0.000001000.00000 103 D45 0.06761 0.14784 0.000001000.00000 104 D46 0.13046 0.28062 0.000001000.00000 105 D47 0.10381 0.14709 0.000001000.00000 106 D48 0.00508 0.15037 0.000001000.00000 107 D49 0.13239 0.12454 0.000001000.00000 108 D50 0.19524 0.25732 0.000001000.00000 109 D51 0.16859 0.12380 0.000001000.00000 110 D52 0.06987 0.12708 0.000001000.00000 RFO step: Lambda0=6.003974157D-03 Lambda=-6.10453030D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.08772677 RMS(Int)= 0.00834791 Iteration 2 RMS(Cart)= 0.00639263 RMS(Int)= 0.00271241 Iteration 3 RMS(Cart)= 0.00004486 RMS(Int)= 0.00271207 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00271207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87146 0.00963 0.00000 0.00513 0.00430 2.87576 R2 2.97212 -0.01435 0.00000 -0.02431 -0.02862 2.94350 R3 2.02405 0.00706 0.00000 0.00497 0.01036 2.03440 R4 2.03775 0.00248 0.00000 0.00320 0.00320 2.04095 R5 3.83992 0.00032 0.00000 0.03213 0.02910 3.86903 R6 2.51835 -0.01615 0.00000 -0.00843 -0.00833 2.51002 R7 2.05401 -0.00966 0.00000 -0.00908 -0.00908 2.04493 R8 2.86791 0.00352 0.00000 -0.01036 -0.00868 2.85923 R9 2.05553 -0.00946 0.00000 -0.00827 -0.00827 2.04726 R10 3.21101 -0.03264 0.00000 -0.09416 -0.09438 3.11663 R11 2.04710 0.00186 0.00000 -0.00298 -0.00298 2.04411 R12 2.03210 0.00696 0.00000 0.01110 0.01243 2.04453 R13 2.87461 0.01244 0.00000 0.00368 0.00306 2.87767 R14 3.76821 0.00501 0.00000 -0.01821 -0.01691 3.75130 R15 2.05091 -0.00774 0.00000 -0.00430 -0.00430 2.04661 R16 2.06667 -0.00822 0.00000 -0.01218 -0.01218 2.05449 R17 3.82903 0.00620 0.00000 0.03366 0.03346 3.86249 R18 2.07207 -0.00691 0.00000 -0.01139 -0.01139 2.06068 R19 2.11872 -0.01611 0.00000 -0.03164 -0.02860 2.09012 A1 1.87272 0.00698 0.00000 0.05561 0.05152 1.92424 A2 2.05045 -0.00844 0.00000 -0.04364 -0.04411 2.00634 A3 1.88335 -0.00027 0.00000 -0.03097 -0.03012 1.85323 A4 1.71647 0.00549 0.00000 0.10437 0.10058 1.81705 A5 1.71519 0.00895 0.00000 0.03293 0.03320 1.74839 A6 2.03649 -0.00785 0.00000 -0.00265 -0.00210 2.03438 A7 1.90870 0.00035 0.00000 -0.00669 -0.00629 1.90241 A8 1.29520 0.01322 0.00000 -0.00038 0.00318 1.29838 A9 2.56196 -0.01104 0.00000 -0.04837 -0.04878 2.51318 A10 2.01386 0.00121 0.00000 0.02524 0.02116 2.03502 A11 1.97436 0.01561 0.00000 0.02561 0.02583 2.00020 A12 2.25855 -0.01610 0.00000 -0.06521 -0.06197 2.19658 A13 2.04439 -0.00101 0.00000 0.03128 0.02576 2.07015 A14 2.26189 -0.01690 0.00000 -0.06756 -0.06510 2.19679 A15 1.96424 0.01809 0.00000 0.04168 0.04442 2.00867 A16 1.84800 0.00687 0.00000 0.04376 0.04038 1.88838 A17 1.88716 0.01351 0.00000 0.04125 0.04471 1.93187 A18 1.97081 -0.00659 0.00000 -0.05069 -0.04999 1.92081 A19 2.35804 -0.03074 0.00000 -0.07650 -0.07617 2.28187 A20 1.55236 0.01667 0.00000 0.03193 0.03246 1.58483 A21 1.80857 -0.00005 0.00000 -0.01292 -0.01291 1.79566 A22 1.94357 0.00483 0.00000 0.04390 0.03900 1.98257 A23 1.94723 -0.00283 0.00000 -0.00058 0.00095 1.94818 A24 1.69509 0.00119 0.00000 -0.00233 -0.00262 1.69247 A25 2.49489 0.00559 0.00000 0.03338 0.02435 2.51924 A26 2.04574 -0.00243 0.00000 -0.01040 -0.00947 2.03627 A27 1.73856 0.00922 0.00000 0.01258 0.01396 1.75252 A28 1.62112 -0.00123 0.00000 0.02561 0.02741 1.64852 A29 1.44730 -0.00705 0.00000 -0.06242 -0.06131 1.38600 A30 2.05585 -0.00832 0.00000 -0.03955 -0.04036 2.01549 A31 1.93077 -0.00659 0.00000 0.01875 0.01631 1.94709 A32 1.90483 -0.00189 0.00000 -0.01633 -0.01474 1.89010 A33 1.68399 0.01389 0.00000 0.04461 0.04485 1.72884 A34 2.46797 -0.00743 0.00000 -0.01274 -0.02470 2.44327 A35 1.92481 0.00957 0.00000 0.01977 0.02130 1.94611 A36 2.09952 -0.01348 0.00000 -0.08043 -0.08001 2.01951 A37 1.67332 -0.00076 0.00000 0.05689 0.05924 1.73256 A38 1.28729 0.01331 0.00000 0.00410 0.00655 1.29384 A39 1.90149 -0.00117 0.00000 0.01796 0.01655 1.91804 D1 1.17584 -0.00500 0.00000 -0.09224 -0.09515 1.08069 D2 -2.22475 -0.00520 0.00000 -0.15300 -0.15455 -2.37930 D3 3.08494 0.00637 0.00000 -0.03708 -0.04432 3.04062 D4 -0.31565 0.00617 0.00000 -0.09785 -0.10372 -0.41937 D5 -1.03210 0.00035 0.00000 -0.10476 -0.10570 -1.13780 D6 1.85050 0.00015 0.00000 -0.16553 -0.16510 1.68540 D7 1.75003 -0.01107 0.00000 -0.08769 -0.09003 1.66000 D8 -1.65056 -0.01127 0.00000 -0.14846 -0.14944 -1.80000 D9 -0.82428 0.00604 0.00000 0.15960 0.16137 -0.66291 D10 -2.94509 -0.00042 0.00000 0.13371 0.13410 -2.81099 D11 1.37169 -0.00453 0.00000 0.09958 0.10106 1.47276 D12 -2.95805 0.00872 0.00000 0.17241 0.17385 -2.78420 D13 1.20432 0.00226 0.00000 0.14653 0.14658 1.35090 D14 -0.76208 -0.00185 0.00000 0.11240 0.11354 -0.64854 D15 1.28981 0.00587 0.00000 0.16058 0.16090 1.45071 D16 -0.83100 -0.00059 0.00000 0.13469 0.13363 -0.69737 D17 -2.79740 -0.00470 0.00000 0.10056 0.10059 -2.69681 D18 -0.30077 0.00013 0.00000 -0.07758 -0.07772 -0.37848 D19 2.65616 0.00351 0.00000 -0.03285 -0.03191 2.62426 D20 -3.13259 -0.00600 0.00000 -0.02482 -0.02866 3.12193 D21 -0.17566 -0.00262 0.00000 0.01992 0.01715 -0.15851 D22 -0.72340 0.00448 0.00000 0.14595 0.14759 -0.57581 D23 1.89882 -0.01992 0.00000 0.12486 0.12847 2.02730 D24 -2.39386 -0.01537 0.00000 0.10653 0.11111 -2.28274 D25 2.57198 0.00501 0.00000 0.12017 0.11796 2.68994 D26 -1.08898 -0.01940 0.00000 0.09908 0.09884 -0.99013 D27 0.90153 -0.01484 0.00000 0.08075 0.08148 0.98301 D28 0.95181 -0.00241 0.00000 -0.05647 -0.05651 0.89531 D29 -3.00932 -0.00401 0.00000 -0.03183 -0.03240 -3.04172 D30 -0.85059 -0.01410 0.00000 -0.07894 -0.07973 -0.93031 D31 -1.45784 0.00424 0.00000 -0.10442 -0.10274 -1.56058 D32 0.86421 0.00265 0.00000 -0.07979 -0.07864 0.78558 D33 3.02295 -0.00744 0.00000 -0.12689 -0.12596 2.89699 D34 2.93381 -0.00355 0.00000 -0.09522 -0.09341 2.84039 D35 -1.02733 -0.00514 0.00000 -0.07059 -0.06931 -1.09664 D36 1.13141 -0.01523 0.00000 -0.11769 -0.11664 1.01477 D37 -0.15959 -0.00132 0.00000 -0.08794 -0.09109 -0.25067 D38 -0.31324 -0.00724 0.00000 -0.22758 -0.22340 -0.53664 D39 1.94939 -0.00170 0.00000 -0.08309 -0.08425 1.86515 D40 -2.09828 -0.00606 0.00000 -0.11063 -0.11088 -2.20917 D41 0.02607 0.00368 0.00000 0.00724 0.00427 0.03035 D42 -0.12758 -0.00224 0.00000 -0.13240 -0.12804 -0.25562 D43 2.13505 0.00330 0.00000 0.01209 0.01111 2.14617 D44 -1.91263 -0.00106 0.00000 -0.01545 -0.01552 -1.92815 D45 -2.43130 0.00029 0.00000 -0.12127 -0.12348 -2.55478 D46 -2.58495 -0.00563 0.00000 -0.26091 -0.25580 -2.84075 D47 -0.32232 -0.00009 0.00000 -0.11642 -0.11664 -0.43896 D48 1.91319 -0.00445 0.00000 -0.14396 -0.14328 1.76991 D49 1.61384 0.00522 0.00000 -0.07393 -0.07711 1.53673 D50 1.46019 -0.00071 0.00000 -0.21358 -0.20942 1.25076 D51 -2.56037 0.00483 0.00000 -0.06908 -0.07027 -2.63064 D52 -0.32486 0.00047 0.00000 -0.09662 -0.09691 -0.42177 Item Value Threshold Converged? Maximum Force 0.032636 0.000450 NO RMS Force 0.009300 0.000300 NO Maximum Displacement 0.331894 0.001800 NO RMS Displacement 0.088267 0.001200 NO Predicted change in Energy=-2.069871D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.616271 0.115941 0.145340 2 6 0 -0.876501 0.410978 0.165781 3 6 0 -1.243324 1.645014 -0.161067 4 6 0 -0.227021 2.759261 -0.039117 5 6 0 0.764922 2.414663 1.232625 6 6 0 1.357337 1.012771 1.181073 7 1 0 0.891403 -0.859865 0.507396 8 1 0 0.927501 0.209474 -0.884632 9 1 0 -1.509523 -0.466301 0.139792 10 1 0 -2.179421 1.926202 -0.628325 11 1 0 -0.009125 3.185590 -1.009084 12 1 0 -0.654429 3.593804 0.500703 13 1 0 1.453431 3.226272 1.433060 14 1 0 -0.016742 2.270494 1.974375 15 1 0 2.415614 1.035415 0.919051 16 1 0 1.206731 0.394664 2.085834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521786 0.000000 3 C 2.426942 1.328245 0.000000 4 C 2.780703 2.445044 1.513040 0.000000 5 C 2.547235 2.801281 2.562770 1.649250 0.000000 6 C 1.557634 2.526461 2.994079 2.655049 1.522798 7 H 1.076559 2.203911 3.358321 3.827221 3.356261 8 H 1.080026 2.097235 2.701260 2.923908 3.061383 9 H 2.204096 1.082133 2.149193 3.475783 3.829796 10 H 3.419283 2.150374 1.083362 2.202956 3.517227 11 H 3.338646 3.135462 2.148431 1.081699 2.493739 12 H 3.719743 3.208094 2.140682 1.081917 1.985105 13 H 3.468893 3.867875 3.509146 2.282394 1.083018 14 H 2.896234 2.732764 2.540835 2.082609 1.087188 15 H 2.163723 3.434437 3.863431 3.297462 2.173807 16 H 2.047400 2.833147 3.551720 3.487461 2.236863 6 7 8 9 10 6 C 0.000000 7 H 2.043942 0.000000 8 H 2.257694 1.755714 0.000000 9 H 3.389809 2.460584 2.728590 0.000000 10 H 4.076387 4.299068 3.558906 2.600545 0.000000 11 H 3.374189 4.413203 3.122503 4.111863 2.537955 12 H 3.342430 4.714319 3.984388 4.164840 2.526103 13 H 2.229870 4.227203 3.840491 4.907824 4.374597 14 H 2.024670 3.574340 3.648743 3.617200 3.401436 15 H 1.090467 2.466732 2.479906 4.274237 4.929728 16 H 1.106043 2.040770 2.989304 3.450562 4.601988 11 12 13 14 15 11 H 0.000000 12 H 1.691897 0.000000 13 H 2.846892 2.333975 0.000000 14 H 3.120655 2.080745 1.835195 0.000000 15 H 3.770984 4.018151 2.447419 2.924977 0.000000 16 H 4.341209 4.026295 2.916330 2.242331 1.798150 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 -0.917131 -1.008322 0.390454 2 6 0 0.381849 -1.331353 -0.333517 3 6 0 1.401927 -0.507686 -0.120799 4 6 0 1.111460 0.893451 0.370866 5 6 0 -0.326341 1.378309 -0.275405 6 6 0 -1.456907 0.380225 -0.064301 7 1 0 -1.752557 -1.633332 0.125115 8 1 0 -0.711435 -1.124985 1.444274 9 1 0 0.453130 -2.347287 -0.699315 10 1 0 2.451144 -0.775933 -0.150113 11 1 0 1.530089 1.047081 1.356371 12 1 0 1.643984 1.616315 -0.232817 13 1 0 -0.541182 2.413240 -0.039422 14 1 0 -0.078336 1.177342 -1.314676 15 1 0 -2.167180 0.733192 0.684061 16 1 0 -1.996800 0.066624 -0.977264 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7840696 4.3938665 2.6141711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3797659433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.666647941 A.U. after 13 cycles Convg = 0.3790D-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 0.003551502 0.002228412 0.024649030 2 6 -0.001667540 -0.008530567 -0.027069664 3 6 0.003316363 -0.003547087 -0.001978385 4 6 -0.001876266 0.011899737 0.043009472 5 6 -0.027504089 -0.018930692 -0.027228149 6 6 0.020387518 -0.018652146 -0.021279630 7 1 -0.011717814 -0.013164079 -0.011147365 8 1 0.008495561 0.004924655 0.001216001 9 1 -0.005176247 0.010968067 -0.001418280 10 1 -0.003263263 -0.006518974 0.017239436 11 1 0.028164006 -0.008966579 -0.000294257 12 1 -0.023399918 0.006797431 -0.012188955 13 1 -0.002969934 -0.004826209 0.002940845 14 1 0.007006183 0.022231505 0.007397093 15 1 -0.002302798 -0.002675723 0.005469135 16 1 0.008956736 0.026762250 0.000683672 ------------------------------------------------------------------- Cartesian Forces: Max 0.043009472 RMS 0.014898848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024414976 RMS 0.006945253 Search for a saddle point. Step number 7 out of a maximum of 100 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 --- 0.00366 0.00888 0.01167 0.01327 0.01669 Eigenvalues --- 0.02203 0.02737 0.02917 0.04179 0.04829 Eigenvalues --- 0.04891 0.05692 0.05777 0.06549 0.06853 Eigenvalues --- 0.07311 0.09542 0.09958 0.10950 0.11513 Eigenvalues --- 0.12358 0.13145 0.14480 0.15496 0.15940 Eigenvalues --- 0.17134 0.19234 0.19747 0.25701 0.27246 Eigenvalues --- 0.28145 0.30990 0.31576 0.31581 0.31583 Eigenvalues --- 0.31589 0.31618 0.32518 0.33111 0.37230 Eigenvalues --- 0.37235 0.435351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D46 D50 D38 D48 D47 1 0.29476 0.26651 0.23191 0.19555 0.19315 D45 D42 D26 D10 D52 1 0.19030 0.18603 -0.18102 -0.16786 0.16730 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08581 -0.00189 0.00384 0.00366 2 R2 0.06413 -0.00013 0.00167 0.00888 3 R3 -0.02005 0.00150 0.00361 0.01167 4 R4 -0.00095 -0.00077 0.01226 0.01327 5 R5 0.14421 -0.01015 -0.01579 0.01669 6 R6 0.02591 -0.00982 -0.01390 0.02203 7 R7 -0.00678 -0.00361 0.01354 0.02737 8 R8 0.02087 0.01612 0.01424 0.02917 9 R9 -0.00689 -0.00262 -0.02735 0.04179 10 R10 -0.15217 0.03620 0.01696 0.04829 11 R11 -0.00111 0.00061 0.00062 0.04891 12 R12 -0.01287 -0.00523 -0.00109 0.05692 13 R13 0.00278 0.00325 0.00054 0.05777 14 R14 0.22219 0.05319 -0.01064 0.06549 15 R15 -0.00123 -0.00212 -0.00550 0.06853 16 R16 -0.00163 -0.00548 0.00980 0.07311 17 R17 0.17478 -0.00052 -0.01497 0.09542 18 R18 -0.00194 0.00038 0.00712 0.09958 19 R19 0.01170 0.00199 -0.02363 0.10950 20 A1 0.06171 -0.03969 -0.00257 0.11513 21 A2 -0.01785 0.00310 -0.00674 0.12358 22 A3 -0.02488 0.02919 -0.00831 0.13145 23 A4 -0.01578 -0.11215 0.02338 0.14480 24 A5 0.08729 -0.00092 0.00975 0.15496 25 A6 -0.04585 -0.00562 0.01806 0.15940 26 A7 -0.06024 0.01205 -0.02262 0.17134 27 A8 0.16744 0.04219 0.00419 0.19234 28 A9 -0.00484 0.04920 -0.00411 0.19747 29 A10 -0.02107 -0.01400 -0.00838 0.25701 30 A11 0.02474 0.00712 0.00160 0.27246 31 A12 -0.00434 0.02134 0.00244 0.28145 32 A13 -0.02617 -0.02253 -0.00005 0.30990 33 A14 0.00311 0.02015 -0.00330 0.31576 34 A15 0.01818 0.00821 0.00054 0.31581 35 A16 0.06295 -0.00326 -0.00041 0.31583 36 A17 -0.16308 -0.02181 -0.00076 0.31589 37 A18 -0.03968 0.04108 -0.00993 0.31618 38 A19 0.13334 -0.01592 -0.00563 0.32518 39 A20 0.21016 0.01516 0.01538 0.33111 40 A21 -0.19097 0.01316 0.00131 0.37230 41 A22 0.06292 -0.02075 0.00289 0.37235 42 A23 -0.02859 -0.02829 -0.00916 0.43535 43 A24 0.02373 0.02648 0.000001000.00000 44 A25 0.03241 -0.02075 0.000001000.00000 45 A26 -0.05561 0.00248 0.000001000.00000 46 A27 0.11624 0.02180 0.000001000.00000 47 A28 0.00161 -0.01409 0.000001000.00000 48 A29 -0.00849 0.03041 0.000001000.00000 49 A30 -0.09629 0.00829 0.000001000.00000 50 A31 -0.07315 -0.00746 0.000001000.00000 51 A32 0.04289 0.00206 0.000001000.00000 52 A33 0.05237 -0.00723 0.000001000.00000 53 A34 -0.09222 0.03203 0.000001000.00000 54 A35 0.06585 0.00774 0.000001000.00000 55 A36 -0.11970 0.01449 0.000001000.00000 56 A37 -0.00759 -0.07320 0.000001000.00000 57 A38 0.14695 0.03700 0.000001000.00000 58 A39 0.03621 -0.01201 0.000001000.00000 59 D1 -0.06521 0.09598 0.000001000.00000 60 D2 -0.06793 0.14347 0.000001000.00000 61 D3 0.07381 0.07070 0.000001000.00000 62 D4 0.07109 0.11818 0.000001000.00000 63 D5 -0.03084 0.10858 0.000001000.00000 64 D6 -0.03356 0.15607 0.000001000.00000 65 D7 -0.10328 0.07084 0.000001000.00000 66 D8 -0.10600 0.11833 0.000001000.00000 67 D9 -0.00322 -0.16158 0.000001000.00000 68 D10 -0.06779 -0.16786 0.000001000.00000 69 D11 -0.14456 -0.15214 0.000001000.00000 70 D12 -0.05702 -0.14731 0.000001000.00000 71 D13 -0.12160 -0.15359 0.000001000.00000 72 D14 -0.19837 -0.13787 0.000001000.00000 73 D15 -0.02029 -0.15868 0.000001000.00000 74 D16 -0.08487 -0.16497 0.000001000.00000 75 D17 -0.16164 -0.14924 0.000001000.00000 76 D18 0.07362 0.03103 0.000001000.00000 77 D19 0.03031 0.08448 0.000001000.00000 78 D20 0.07129 -0.01845 0.000001000.00000 79 D21 0.02797 0.03500 0.000001000.00000 80 D22 -0.01830 -0.07352 0.000001000.00000 81 D23 0.07673 -0.13195 0.000001000.00000 82 D24 -0.26685 -0.10500 0.000001000.00000 83 D25 0.02117 -0.12259 0.000001000.00000 84 D26 0.11620 -0.18102 0.000001000.00000 85 D27 -0.22738 -0.15408 0.000001000.00000 86 D28 0.00226 -0.01348 0.000001000.00000 87 D29 -0.04615 -0.05853 0.000001000.00000 88 D30 -0.15419 -0.04565 0.000001000.00000 89 D31 0.01647 0.06206 0.000001000.00000 90 D32 -0.03194 0.01701 0.000001000.00000 91 D33 -0.13999 0.02989 0.000001000.00000 92 D34 0.04456 0.03514 0.000001000.00000 93 D35 -0.00385 -0.00992 0.000001000.00000 94 D36 -0.11190 0.00296 0.000001000.00000 95 D37 0.02284 0.12745 0.000001000.00000 96 D38 0.12085 0.23191 0.000001000.00000 97 D39 0.07280 0.13030 0.000001000.00000 98 D40 0.08063 0.13270 0.000001000.00000 99 D41 -0.02529 0.08157 0.000001000.00000 100 D42 0.07272 0.18603 0.000001000.00000 101 D43 0.02467 0.08442 0.000001000.00000 102 D44 0.03251 0.08681 0.000001000.00000 103 D45 0.05708 0.19030 0.000001000.00000 104 D46 0.15509 0.29476 0.000001000.00000 105 D47 0.10704 0.19315 0.000001000.00000 106 D48 0.11487 0.19555 0.000001000.00000 107 D49 0.12416 0.16205 0.000001000.00000 108 D50 0.22217 0.26651 0.000001000.00000 109 D51 0.17412 0.16490 0.000001000.00000 110 D52 0.18195 0.16730 0.000001000.00000 RFO step: Lambda0=6.089719901D-03 Lambda=-4.43725379D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.07619537 RMS(Int)= 0.00774583 Iteration 2 RMS(Cart)= 0.00586831 RMS(Int)= 0.00254806 Iteration 3 RMS(Cart)= 0.00004655 RMS(Int)= 0.00254764 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00254764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87576 0.00688 0.00000 0.00977 0.00831 2.88407 R2 2.94350 -0.00863 0.00000 -0.01391 -0.01773 2.92577 R3 2.03440 0.00326 0.00000 0.00251 0.00922 2.04362 R4 2.04095 0.00171 0.00000 0.00335 0.00335 2.04430 R5 3.86903 0.00136 0.00000 0.04483 0.04105 3.91008 R6 2.51002 -0.01029 0.00000 -0.00656 -0.00617 2.50385 R7 2.04493 -0.00583 0.00000 -0.00583 -0.00583 2.03911 R8 2.85923 0.00301 0.00000 -0.00712 -0.00459 2.85464 R9 2.04726 -0.00631 0.00000 -0.00783 -0.00783 2.03942 R10 3.11663 -0.02441 0.00000 -0.10815 -0.10811 3.00852 R11 2.04411 0.00240 0.00000 0.00167 0.00167 2.04579 R12 2.04453 0.00392 0.00000 0.00941 0.01112 2.05565 R13 2.87767 0.01145 0.00000 0.01348 0.01277 2.89044 R14 3.75130 0.00597 0.00000 0.01720 0.01815 3.76946 R15 2.04661 -0.00496 0.00000 -0.00288 -0.00288 2.04372 R16 2.05449 -0.00294 0.00000 -0.00032 -0.00032 2.05417 R17 3.86249 0.00611 0.00000 0.05383 0.05268 3.91517 R18 2.06068 -0.00360 0.00000 -0.00597 -0.00597 2.05471 R19 2.09012 -0.00981 0.00000 -0.02162 -0.01794 2.07218 A1 1.92424 0.00492 0.00000 0.04462 0.03949 1.96374 A2 2.00634 -0.00607 0.00000 -0.02450 -0.02475 1.98160 A3 1.85323 0.00095 0.00000 -0.02209 -0.01986 1.83337 A4 1.81705 0.00418 0.00000 0.11210 0.10683 1.92388 A5 1.74839 0.00743 0.00000 0.04198 0.04089 1.78929 A6 2.03438 -0.00805 0.00000 -0.02521 -0.02400 2.01039 A7 1.90241 0.00025 0.00000 -0.01488 -0.01325 1.88916 A8 1.29838 0.01068 0.00000 0.01391 0.01650 1.31488 A9 2.51318 -0.00960 0.00000 -0.08035 -0.07965 2.43354 A10 2.03502 0.00047 0.00000 0.02412 0.02131 2.05632 A11 2.00020 0.00998 0.00000 0.01601 0.01693 2.01713 A12 2.19658 -0.00947 0.00000 -0.04433 -0.04182 2.15476 A13 2.07015 0.00006 0.00000 0.02333 0.02035 2.09050 A14 2.19679 -0.00927 0.00000 -0.03984 -0.03816 2.15863 A15 2.00867 0.00935 0.00000 0.01416 0.01557 2.02424 A16 1.88838 0.00400 0.00000 0.01852 0.01727 1.90565 A17 1.93187 0.01087 0.00000 0.04743 0.04843 1.98030 A18 1.92081 -0.00570 0.00000 -0.05332 -0.05411 1.86670 A19 2.28187 -0.02297 0.00000 -0.08256 -0.08231 2.19956 A20 1.58483 0.01428 0.00000 0.06043 0.06138 1.64621 A21 1.79566 0.00061 0.00000 0.00094 0.00373 1.79939 A22 1.98257 0.00382 0.00000 0.02981 0.02567 2.00824 A23 1.94818 -0.00179 0.00000 0.01627 0.01814 1.96632 A24 1.69247 0.00177 0.00000 0.00261 0.00184 1.69431 A25 2.51924 0.00326 0.00000 0.01798 0.01257 2.53180 A26 2.03627 -0.00279 0.00000 -0.01681 -0.01578 2.02048 A27 1.75252 0.00716 0.00000 0.01845 0.01895 1.77147 A28 1.64852 0.00021 0.00000 0.02318 0.02473 1.67325 A29 1.38600 -0.00393 0.00000 -0.02971 -0.02892 1.35708 A30 2.01549 -0.00693 0.00000 -0.05040 -0.05093 1.96456 A31 1.94709 -0.00503 0.00000 0.01084 0.00878 1.95587 A32 1.89010 0.00003 0.00000 -0.00623 -0.00374 1.88635 A33 1.72884 0.00963 0.00000 0.04513 0.04412 1.77296 A34 2.44327 -0.00711 0.00000 -0.04228 -0.04973 2.39353 A35 1.94611 0.00656 0.00000 0.01074 0.01200 1.95811 A36 2.01951 -0.00914 0.00000 -0.05949 -0.05930 1.96022 A37 1.73256 0.00083 0.00000 0.06905 0.07080 1.80336 A38 1.29384 0.01014 0.00000 0.01314 0.01495 1.30879 A39 1.91804 -0.00169 0.00000 0.00429 0.00272 1.92076 D1 1.08069 -0.00573 0.00000 -0.13430 -0.13631 0.94439 D2 -2.37930 -0.00465 0.00000 -0.15572 -0.15541 -2.53471 D3 3.04062 0.00320 0.00000 -0.06705 -0.07375 2.96687 D4 -0.41937 0.00428 0.00000 -0.08847 -0.09286 -0.51223 D5 -1.13780 0.00049 0.00000 -0.11654 -0.11774 -1.25554 D6 1.68540 0.00156 0.00000 -0.13796 -0.13685 1.54855 D7 1.66000 -0.00947 0.00000 -0.12618 -0.12979 1.53021 D8 -1.80000 -0.00840 0.00000 -0.14760 -0.14889 -1.94889 D9 -0.66291 0.00528 0.00000 0.17455 0.17652 -0.48639 D10 -2.81099 0.00029 0.00000 0.15826 0.15817 -2.65282 D11 1.47276 -0.00206 0.00000 0.13588 0.13668 1.60944 D12 -2.78420 0.00609 0.00000 0.16047 0.16269 -2.62152 D13 1.35090 0.00109 0.00000 0.14418 0.14434 1.49524 D14 -0.64854 -0.00126 0.00000 0.12180 0.12285 -0.52569 D15 1.45071 0.00462 0.00000 0.16254 0.16358 1.61429 D16 -0.69737 -0.00037 0.00000 0.14625 0.14524 -0.55213 D17 -2.69681 -0.00272 0.00000 0.12387 0.12375 -2.57307 D18 -0.37848 0.00128 0.00000 -0.01242 -0.01312 -0.39161 D19 2.62426 0.00328 0.00000 -0.03239 -0.03055 2.59371 D20 3.12193 -0.00422 0.00000 -0.00281 -0.00580 3.11614 D21 -0.15851 -0.00223 0.00000 -0.02279 -0.02322 -0.18173 D22 -0.57581 0.00271 0.00000 0.07476 0.07692 -0.49889 D23 2.02730 -0.01649 0.00000 0.02172 0.02352 2.05082 D24 -2.28274 -0.01292 0.00000 0.01912 0.02243 -2.26031 D25 2.68994 0.00231 0.00000 0.09703 0.09734 2.78728 D26 -0.99013 -0.01689 0.00000 0.04398 0.04394 -0.94619 D27 0.98301 -0.01332 0.00000 0.04138 0.04285 1.02586 D28 0.89531 -0.00154 0.00000 -0.00773 -0.00792 0.88739 D29 -3.04172 -0.00367 0.00000 0.01315 0.01375 -3.02798 D30 -0.93031 -0.01131 0.00000 -0.03677 -0.03667 -0.96699 D31 -1.56058 0.00522 0.00000 -0.00793 -0.00844 -1.56901 D32 0.78558 0.00308 0.00000 0.01296 0.01323 0.79880 D33 2.89699 -0.00456 0.00000 -0.03696 -0.03719 2.85979 D34 2.84039 -0.00190 0.00000 -0.04005 -0.03962 2.80078 D35 -1.09664 -0.00403 0.00000 -0.01916 -0.01795 -1.11459 D36 1.01477 -0.01167 0.00000 -0.06908 -0.06837 0.94640 D37 -0.25067 -0.00199 0.00000 -0.11599 -0.11917 -0.36984 D38 -0.53664 -0.00391 0.00000 -0.22158 -0.21466 -0.75130 D39 1.86515 -0.00087 0.00000 -0.10888 -0.10914 1.75601 D40 -2.20917 -0.00513 0.00000 -0.14374 -0.14355 -2.35272 D41 0.03035 0.00112 0.00000 -0.07179 -0.07721 -0.04687 D42 -0.25562 -0.00080 0.00000 -0.17737 -0.17270 -0.42832 D43 2.14617 0.00224 0.00000 -0.06467 -0.06718 2.07898 D44 -1.92815 -0.00202 0.00000 -0.09953 -0.10159 -2.02974 D45 -2.55478 -0.00044 0.00000 -0.15525 -0.15848 -2.71327 D46 -2.84075 -0.00236 0.00000 -0.26083 -0.25398 -3.09472 D47 -0.43896 0.00067 0.00000 -0.14813 -0.14846 -0.58742 D48 1.76991 -0.00358 0.00000 -0.18299 -0.18287 1.58704 D49 1.53673 0.00458 0.00000 -0.09558 -0.09966 1.43706 D50 1.25076 0.00266 0.00000 -0.20117 -0.19516 1.05561 D51 -2.63064 0.00570 0.00000 -0.08847 -0.08963 -2.72027 D52 -0.42177 0.00144 0.00000 -0.12333 -0.12404 -0.54581 Item Value Threshold Converged? Maximum Force 0.024415 0.000450 NO RMS Force 0.006945 0.000300 NO Maximum Displacement 0.302158 0.001800 NO RMS Displacement 0.077229 0.001200 NO Predicted change in Energy=-1.546211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599472 0.073274 0.198894 2 6 0 -0.886586 0.416361 0.142652 3 6 0 -1.223123 1.655999 -0.182327 4 6 0 -0.230165 2.777962 0.010483 5 6 0 0.746736 2.411191 1.212871 6 6 0 1.393787 1.028142 1.123216 7 1 0 0.802762 -0.896127 0.632993 8 1 0 0.923089 0.056703 -0.833231 9 1 0 -1.555766 -0.425168 0.051150 10 1 0 -2.127316 1.910980 -0.713483 11 1 0 0.052542 3.266831 -0.913137 12 1 0 -0.743265 3.564913 0.558892 13 1 0 1.410096 3.224533 1.473738 14 1 0 -0.021645 2.242705 1.963081 15 1 0 2.417199 1.076361 0.759156 16 1 0 1.359306 0.489719 2.077857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526185 0.000000 3 C 2.443809 1.324980 0.000000 4 C 2.835336 2.454693 1.510610 0.000000 5 C 2.552585 2.791497 2.529276 1.592040 0.000000 6 C 1.548251 2.556537 2.991131 2.633869 1.529554 7 H 1.081437 2.194756 3.358914 3.866960 3.358235 8 H 1.081797 2.087253 2.754569 3.073613 3.124299 9 H 2.217053 1.079049 2.120477 3.466831 3.833542 10 H 3.412473 2.122796 1.079216 2.207933 3.495887 11 H 3.425573 3.181482 2.180867 1.082585 2.394564 12 H 3.758203 3.179179 2.103241 1.087804 1.994710 13 H 3.494677 3.864242 3.483775 2.242988 1.081492 14 H 2.864363 2.719856 2.527953 2.035343 1.087019 15 H 2.150397 3.425007 3.804512 3.234886 2.185881 16 H 2.069125 2.965541 3.624580 3.469367 2.194424 6 7 8 9 10 6 C 0.000000 7 H 2.071820 0.000000 8 H 2.234488 1.752762 0.000000 9 H 3.458511 2.474469 2.675640 0.000000 10 H 4.068296 4.275301 3.571786 2.523672 0.000000 11 H 3.310196 4.503727 3.327034 4.140937 2.574873 12 H 3.364619 4.721924 4.125807 4.103500 2.504003 13 H 2.224245 4.249181 3.948978 4.913290 4.361496 14 H 2.045479 3.507285 3.672940 3.623060 3.421679 15 H 1.087307 2.552064 2.409930 4.305846 4.849523 16 H 1.096552 2.077966 2.975268 3.666362 4.687014 11 12 13 14 15 11 H 0.000000 12 H 1.699715 0.000000 13 H 2.746255 2.364269 0.000000 14 H 3.054008 2.059300 1.803697 0.000000 15 H 3.631298 4.027596 2.477807 2.959350 0.000000 16 H 4.285560 4.023044 2.801204 2.234538 1.789485 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 -1.047956 -0.936556 0.317448 2 6 0 0.271051 -1.371340 -0.315344 3 6 0 1.344768 -0.632811 -0.076017 4 6 0 1.185005 0.810588 0.339937 5 6 0 -0.167109 1.385236 -0.273383 6 6 0 -1.409788 0.531509 -0.015631 7 1 0 -1.905557 -1.479727 -0.055368 8 1 0 -0.939805 -1.156362 1.371142 9 1 0 0.316383 -2.400244 -0.637290 10 1 0 2.346106 -1.031896 -0.023472 11 1 0 1.575942 1.020392 1.327429 12 1 0 1.827204 1.400940 -0.309972 13 1 0 -0.283006 2.447161 -0.104547 14 1 0 0.046279 1.149032 -1.312751 15 1 0 -2.015275 0.922818 0.798310 16 1 0 -2.024094 0.408129 -0.915538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7728714 4.4469964 2.5891625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7167308215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682343572 A.U. after 13 cycles Convg = 0.3641D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004521031 -0.004524925 0.019369791 2 6 0.002009219 -0.004504381 -0.023037217 3 6 0.007080724 -0.005974965 -0.009225105 4 6 -0.008449832 0.017151946 0.031102769 5 6 -0.021519205 -0.017483963 -0.013071112 6 6 0.014156084 -0.009517808 -0.014433661 7 1 -0.009284724 -0.007847428 -0.009048441 8 1 0.007369757 0.003635631 0.001014562 9 1 -0.002477042 0.006375438 -0.000623484 10 1 -0.006301905 -0.002208481 0.016309132 11 1 0.019796557 -0.010543839 -0.000859982 12 1 -0.014566199 0.006002186 -0.012688028 13 1 -0.000282077 -0.003224160 0.000057880 14 1 0.008626344 0.014684864 0.010087695 15 1 -0.000203237 -0.000363413 0.005453187 16 1 0.008566567 0.018343297 -0.000407986 ------------------------------------------------------------------- Cartesian Forces: Max 0.031102769 RMS 0.011479330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014294790 RMS 0.004720376 Search for a saddle point. Step number 8 out of a maximum of 100 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 --- 0.00142 0.00882 0.01175 0.01264 0.01608 Eigenvalues --- 0.02096 0.02788 0.02935 0.04057 0.04760 Eigenvalues --- 0.04841 0.05680 0.05719 0.06681 0.06922 Eigenvalues --- 0.07448 0.09790 0.10123 0.10970 0.11665 Eigenvalues --- 0.12638 0.13407 0.14560 0.15521 0.16008 Eigenvalues --- 0.17187 0.19270 0.19754 0.25424 0.27393 Eigenvalues --- 0.27956 0.30368 0.31576 0.31581 0.31583 Eigenvalues --- 0.31589 0.31617 0.32015 0.33047 0.37230 Eigenvalues --- 0.37235 0.435921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D46 D50 D38 D42 D48 1 0.27481 0.24745 0.23876 0.22775 0.19862 D47 D10 D45 D9 D11 1 0.19374 -0.19242 0.18788 -0.18271 -0.18176 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 0.6836 Tangent TS vect // Eig F Eigenval 1 R1 0.10099 -0.00444 -0.02199 0.04057 2 R2 0.01278 -0.04625 0.00347 0.00882 3 R3 0.01836 -0.00851 -0.00047 0.01175 4 R4 -0.00092 -0.00115 0.01587 0.01264 5 R5 0.15436 -0.16967 -0.01397 0.01608 6 R6 0.00008 -0.00117 -0.01214 0.02096 7 R7 -0.00753 0.00163 0.01135 0.02788 8 R8 0.00871 -0.00889 0.01219 0.02935 9 R9 -0.00754 0.00222 0.00143 0.00142 10 R10 -0.17335 0.05064 0.00331 0.04760 11 R11 -0.00098 0.00069 -0.00548 0.04841 12 R12 0.01750 -0.00124 -0.00227 0.05680 13 R13 0.01797 0.00817 0.00150 0.05719 14 R14 0.26213 -0.09984 -0.00656 0.06681 15 R15 -0.00090 -0.00320 0.00399 0.06922 16 R16 -0.00133 0.00149 0.00580 0.07448 17 R17 0.22623 -0.23189 -0.00576 0.09790 18 R18 -0.00135 0.00049 -0.00503 0.10123 19 R19 0.05588 -0.00409 -0.01340 0.10970 20 A1 -0.00302 0.01083 -0.00416 0.11665 21 A2 0.04949 -0.12900 -0.00216 0.12638 22 A3 -0.10697 0.20664 -0.00460 0.13407 23 A4 0.08224 -0.08220 0.01239 0.14560 24 A5 0.13595 -0.12494 0.00902 0.15521 25 A6 -0.03318 0.12996 0.00812 0.16008 26 A7 -0.03659 -0.11458 -0.01350 0.17187 27 A8 0.14060 -0.16739 -0.00066 0.19270 28 A9 -0.03666 0.05641 -0.00029 0.19754 29 A10 0.06576 -0.05774 -0.00559 0.25424 30 A11 -0.02749 0.01601 -0.00226 0.27393 31 A12 -0.02303 0.00736 0.00139 0.27956 32 A13 -0.04339 -0.04097 -0.00114 0.30368 33 A14 0.01846 0.02058 -0.00193 0.31576 34 A15 0.02575 0.02228 0.00014 0.31581 35 A16 0.06240 -0.00215 0.00002 0.31583 36 A17 -0.15375 -0.02108 -0.00012 0.31589 37 A18 -0.07548 0.00850 -0.00530 0.31617 38 A19 0.13256 0.05009 -0.00105 0.32015 39 A20 0.24267 -0.08654 0.00887 0.33047 40 A21 -0.20574 0.03821 0.00097 0.37230 41 A22 0.05611 -0.01833 0.00143 0.37235 42 A23 0.05932 -0.03501 -0.00460 0.43592 43 A24 -0.07497 -0.05543 0.000001000.00000 44 A25 0.01008 0.01011 0.000001000.00000 45 A26 -0.05815 0.00381 0.000001000.00000 46 A27 0.11929 -0.03212 0.000001000.00000 47 A28 0.06314 -0.03370 0.000001000.00000 48 A29 -0.08673 -0.01478 0.000001000.00000 49 A30 -0.11199 0.14455 0.000001000.00000 50 A31 -0.00352 -0.05921 0.000001000.00000 51 A32 0.06061 -0.01133 0.000001000.00000 52 A33 0.06941 -0.08384 0.000001000.00000 53 A34 -0.02360 -0.04508 0.000001000.00000 54 A35 0.02763 0.00784 0.000001000.00000 55 A36 0.01547 0.05387 0.000001000.00000 56 A37 0.00436 0.03570 0.000001000.00000 57 A38 0.10292 -0.13921 0.000001000.00000 58 A39 -0.16829 0.08435 0.000001000.00000 59 D1 -0.14146 0.20494 0.000001000.00000 60 D2 -0.10158 0.10525 0.000001000.00000 61 D3 0.06389 -0.03440 0.000001000.00000 62 D4 0.10378 -0.13408 0.000001000.00000 63 D5 -0.02216 -0.11132 0.000001000.00000 64 D6 0.01773 -0.21101 0.000001000.00000 65 D7 -0.14321 0.22798 0.000001000.00000 66 D8 -0.10332 0.12830 0.000001000.00000 67 D9 0.10293 -0.15238 0.000001000.00000 68 D10 0.02711 -0.11467 0.000001000.00000 69 D11 0.16024 -0.16610 0.000001000.00000 70 D12 -0.04083 0.07599 0.000001000.00000 71 D13 -0.11665 0.11370 0.000001000.00000 72 D14 0.01648 0.06227 0.000001000.00000 73 D15 -0.06775 0.23103 0.000001000.00000 74 D16 -0.14357 0.26874 0.000001000.00000 75 D17 -0.01044 0.21732 0.000001000.00000 76 D18 0.05511 -0.07660 0.000001000.00000 77 D19 0.06367 -0.05989 0.000001000.00000 78 D20 0.01074 0.03124 0.000001000.00000 79 D21 0.01930 0.04796 0.000001000.00000 80 D22 0.01661 -0.01704 0.000001000.00000 81 D23 0.12409 0.03723 0.000001000.00000 82 D24 -0.24856 0.07755 0.000001000.00000 83 D25 0.00873 -0.03290 0.000001000.00000 84 D26 0.11621 0.02137 0.000001000.00000 85 D27 -0.25644 0.06169 0.000001000.00000 86 D28 -0.02575 0.05920 0.000001000.00000 87 D29 0.01003 0.00695 0.000001000.00000 88 D30 -0.13687 0.12954 0.000001000.00000 89 D31 -0.02309 0.03047 0.000001000.00000 90 D32 0.01269 -0.02177 0.000001000.00000 91 D33 -0.13420 0.10082 0.000001000.00000 92 D34 0.00180 0.03362 0.000001000.00000 93 D35 0.03758 -0.01862 0.000001000.00000 94 D36 -0.10932 0.10397 0.000001000.00000 95 D37 -0.00698 0.04284 0.000001000.00000 96 D38 0.06350 -0.02411 0.000001000.00000 97 D39 0.08963 -0.00950 0.000001000.00000 98 D40 -0.10095 0.15091 0.000001000.00000 99 D41 -0.03041 0.02681 0.000001000.00000 100 D42 0.04007 -0.04014 0.000001000.00000 101 D43 0.06619 -0.02553 0.000001000.00000 102 D44 -0.12439 0.13487 0.000001000.00000 103 D45 -0.09875 0.11458 0.000001000.00000 104 D46 -0.02827 0.04763 0.000001000.00000 105 D47 -0.00214 0.06224 0.000001000.00000 106 D48 -0.19272 0.22264 0.000001000.00000 107 D49 -0.01192 -0.04382 0.000001000.00000 108 D50 0.05856 -0.11076 0.000001000.00000 109 D51 0.08469 -0.09616 0.000001000.00000 110 D52 -0.10589 0.06425 0.000001000.00000 RFO step: Lambda0=5.020502143D-02 Lambda=-2.64078369D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.233 Iteration 1 RMS(Cart)= 0.03444331 RMS(Int)= 0.00325118 Iteration 2 RMS(Cart)= 0.00231828 RMS(Int)= 0.00209878 Iteration 3 RMS(Cart)= 0.00001008 RMS(Int)= 0.00209874 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00209874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88407 0.00250 0.00000 -0.00160 -0.00103 2.88304 R2 2.92577 -0.00310 0.00000 -0.02813 -0.02730 2.89847 R3 2.04362 0.00051 0.00000 -0.00496 -0.00392 2.03970 R4 2.04430 0.00118 0.00000 0.00026 0.00026 2.04456 R5 3.91008 0.00257 0.00000 -0.08273 -0.08249 3.82759 R6 2.50385 -0.00545 0.00000 -0.00559 -0.00551 2.49834 R7 2.03911 -0.00338 0.00000 -0.00172 -0.00172 2.03739 R8 2.85464 0.00344 0.00000 -0.00120 -0.00170 2.85293 R9 2.03942 -0.00327 0.00000 -0.00146 -0.00146 2.03796 R10 3.00852 -0.01186 0.00000 0.00932 0.00885 3.01737 R11 2.04579 0.00114 0.00000 0.00081 0.00081 2.04659 R12 2.05565 0.00153 0.00000 0.00013 0.00042 2.05607 R13 2.89044 0.00703 0.00000 0.00962 0.00949 2.89992 R14 3.76946 0.00678 0.00000 -0.02559 -0.02572 3.74373 R15 2.04372 -0.00258 0.00000 -0.00267 -0.00267 2.04105 R16 2.05417 -0.00141 0.00000 -0.00052 -0.00052 2.05365 R17 3.91517 0.00530 0.00000 -0.11543 -0.11704 3.79814 R18 2.05471 -0.00203 0.00000 -0.00124 -0.00124 2.05348 R19 2.07218 -0.00643 0.00000 -0.00877 -0.00783 2.06436 A1 1.96374 0.00333 0.00000 0.00787 0.00233 1.96606 A2 1.98160 -0.00375 0.00000 -0.08491 -0.08627 1.89532 A3 1.83337 0.00085 0.00000 0.12791 0.11690 1.95027 A4 1.92388 0.00329 0.00000 -0.04339 -0.04883 1.87504 A5 1.78929 0.00511 0.00000 -0.05892 -0.06016 1.72913 A6 2.01039 -0.00655 0.00000 0.06681 0.06280 2.07319 A7 1.88916 0.00055 0.00000 -0.07250 -0.06778 1.82138 A8 1.31488 0.00770 0.00000 -0.08052 -0.08191 1.23297 A9 2.43354 -0.00745 0.00000 0.01738 0.00552 2.43906 A10 2.05632 0.00159 0.00000 -0.02725 -0.02660 2.02972 A11 2.01713 0.00525 0.00000 0.01441 0.01318 2.03031 A12 2.15476 -0.00571 0.00000 -0.00275 -0.00338 2.15138 A13 2.09050 -0.00049 0.00000 -0.02282 -0.02319 2.06731 A14 2.15863 -0.00494 0.00000 0.00765 0.00756 2.16619 A15 2.02424 0.00584 0.00000 0.01965 0.01966 2.04390 A16 1.90565 0.00246 0.00000 0.00468 0.00310 1.90876 A17 1.98030 0.00496 0.00000 -0.01064 -0.00991 1.97039 A18 1.86670 -0.00234 0.00000 0.00590 0.00586 1.87256 A19 2.19956 -0.01420 0.00000 -0.00628 -0.00569 2.19387 A20 1.64621 0.00966 0.00000 -0.02047 -0.02029 1.62592 A21 1.79939 0.00190 0.00000 0.03211 0.03200 1.83139 A22 2.00824 0.00243 0.00000 -0.00724 -0.00765 2.00059 A23 1.96632 -0.00093 0.00000 -0.02604 -0.02618 1.94014 A24 1.69431 0.00282 0.00000 -0.01670 -0.01696 1.67736 A25 2.53180 0.00121 0.00000 0.00405 0.00353 2.53533 A26 2.02048 -0.00245 0.00000 -0.00550 -0.00630 2.01418 A27 1.77147 0.00413 0.00000 -0.00514 -0.00517 1.76630 A28 1.67325 0.00101 0.00000 -0.01533 -0.01526 1.65799 A29 1.35708 -0.00007 0.00000 -0.00077 -0.00060 1.35648 A30 1.96456 -0.00508 0.00000 0.06982 0.06986 2.03442 A31 1.95587 -0.00290 0.00000 -0.03089 -0.02971 1.92616 A32 1.88635 0.00061 0.00000 -0.00852 -0.00902 1.87733 A33 1.77296 0.00631 0.00000 -0.03471 -0.03529 1.73767 A34 2.39353 -0.00515 0.00000 -0.03195 -0.03184 2.36170 A35 1.95811 0.00393 0.00000 0.00901 0.00800 1.96610 A36 1.96022 -0.00608 0.00000 0.01466 0.01302 1.97324 A37 1.80336 0.00122 0.00000 0.02485 0.02571 1.82906 A38 1.30879 0.00737 0.00000 -0.06497 -0.06599 1.24280 A39 1.92076 -0.00161 0.00000 0.04666 0.04667 1.96744 D1 0.94439 -0.00534 0.00000 0.09913 0.10113 1.04552 D2 -2.53471 -0.00316 0.00000 0.05269 0.05452 -2.48019 D3 2.96687 0.00096 0.00000 -0.02802 -0.02417 2.94270 D4 -0.51223 0.00315 0.00000 -0.07445 -0.07078 -0.58301 D5 -1.25554 0.00015 0.00000 -0.08027 -0.08530 -1.34084 D6 1.54855 0.00234 0.00000 -0.12671 -0.13191 1.41664 D7 1.53021 -0.00789 0.00000 0.10685 0.10564 1.63585 D8 -1.94889 -0.00570 0.00000 0.06041 0.05903 -1.88986 D9 -0.48639 0.00475 0.00000 -0.07497 -0.07533 -0.56172 D10 -2.65282 0.00127 0.00000 -0.05969 -0.06004 -2.71285 D11 1.60944 -0.00007 0.00000 -0.09265 -0.09267 1.51677 D12 -2.62152 0.00429 0.00000 0.06024 0.05941 -2.56211 D13 1.49524 0.00081 0.00000 0.07552 0.07471 1.56995 D14 -0.52569 -0.00053 0.00000 0.04256 0.04207 -0.48362 D15 1.61429 0.00357 0.00000 0.15298 0.15241 1.76671 D16 -0.55213 0.00009 0.00000 0.16826 0.16771 -0.38443 D17 -2.57307 -0.00126 0.00000 0.13530 0.13508 -2.43799 D18 -0.39161 0.00118 0.00000 -0.03978 -0.04044 -0.43205 D19 2.59371 0.00496 0.00000 -0.00275 -0.00304 2.59067 D20 3.11614 -0.00362 0.00000 0.00762 0.00676 3.12290 D21 -0.18173 0.00016 0.00000 0.04465 0.04417 -0.13757 D22 -0.49889 0.00257 0.00000 -0.00313 -0.00313 -0.50202 D23 2.05082 -0.01170 0.00000 -0.02109 -0.02091 2.02991 D24 -2.26031 -0.00825 0.00000 0.01568 0.01611 -2.24420 D25 2.78728 -0.00003 0.00000 -0.03669 -0.03718 2.75011 D26 -0.94619 -0.01429 0.00000 -0.05466 -0.05496 -1.00115 D27 1.02586 -0.01085 0.00000 -0.01788 -0.01794 1.00792 D28 0.88739 -0.00223 0.00000 0.02272 0.02285 0.91024 D29 -3.02798 -0.00442 0.00000 -0.02211 -0.02164 -3.04962 D30 -0.96699 -0.00904 0.00000 0.03922 0.03932 -0.92767 D31 -1.56901 0.00491 0.00000 0.04461 0.04464 -1.52437 D32 0.79880 0.00273 0.00000 -0.00022 0.00015 0.79895 D33 2.85979 -0.00190 0.00000 0.06110 0.06111 2.92090 D34 2.80078 -0.00042 0.00000 0.02193 0.02176 2.82254 D35 -1.11459 -0.00260 0.00000 -0.02290 -0.02273 -1.13733 D36 0.94640 -0.00723 0.00000 0.03842 0.03823 0.98463 D37 -0.36984 -0.00141 0.00000 0.02525 0.02538 -0.34446 D38 -0.75130 -0.00129 0.00000 -0.01923 -0.01886 -0.77016 D39 1.75601 0.00013 0.00000 -0.00187 -0.00188 1.75413 D40 -2.35272 -0.00369 0.00000 0.07872 0.07932 -2.27339 D41 -0.04687 -0.00103 0.00000 0.00931 0.00906 -0.03781 D42 -0.42832 -0.00092 0.00000 -0.03516 -0.03518 -0.46351 D43 2.07898 0.00051 0.00000 -0.01781 -0.01820 2.06078 D44 -2.02974 -0.00331 0.00000 0.06278 0.06300 -1.96674 D45 -2.71327 0.00007 0.00000 0.08075 0.08075 -2.63251 D46 -3.09472 0.00019 0.00000 0.03628 0.03651 -3.05821 D47 -0.58742 0.00161 0.00000 0.05364 0.05349 -0.53393 D48 1.58704 -0.00221 0.00000 0.13422 0.13469 1.72174 D49 1.43706 0.00480 0.00000 0.00100 0.00089 1.43796 D50 1.05561 0.00492 0.00000 -0.04348 -0.04335 1.01226 D51 -2.72027 0.00634 0.00000 -0.02612 -0.02637 -2.74664 D52 -0.54581 0.00252 0.00000 0.05447 0.05484 -0.49098 Item Value Threshold Converged? Maximum Force 0.014295 0.000450 NO RMS Force 0.004720 0.000300 NO Maximum Displacement 0.145375 0.001800 NO RMS Displacement 0.034182 0.001200 NO Predicted change in Energy= 1.139511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615665 0.133014 0.159478 2 6 0 -0.880292 0.432457 0.163359 3 6 0 -1.232648 1.660421 -0.176940 4 6 0 -0.231880 2.774621 0.013426 5 6 0 0.740439 2.411332 1.226746 6 6 0 1.399910 1.029356 1.125963 7 1 0 0.777306 -0.819198 0.641337 8 1 0 0.993816 -0.006757 -0.844537 9 1 0 -1.538245 -0.417182 0.076190 10 1 0 -2.153289 1.907672 -0.681246 11 1 0 0.066982 3.236477 -0.919464 12 1 0 -0.730224 3.565188 0.570612 13 1 0 1.410154 3.229292 1.448087 14 1 0 -0.046124 2.217587 1.951172 15 1 0 2.424679 1.079804 0.768025 16 1 0 1.300873 0.440293 2.040599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525638 0.000000 3 C 2.421241 1.322063 0.000000 4 C 2.778084 2.434882 1.509708 0.000000 5 C 2.519000 2.770110 2.535207 1.596724 0.000000 6 C 1.533806 2.546020 3.004357 2.635608 1.534574 7 H 1.079362 2.131370 3.295148 3.785269 3.283350 8 H 1.081934 2.172797 2.860473 3.158242 3.193989 9 H 2.224630 1.078140 2.115159 3.449367 3.810075 10 H 3.394604 2.123708 1.078442 2.219455 3.502538 11 H 3.331164 3.151565 2.173553 1.083011 2.395960 12 H 3.709483 3.162654 2.106989 1.088025 1.981097 13 H 3.446544 3.836529 3.476561 2.227387 1.080078 14 H 2.827291 2.660602 2.499427 2.024759 1.086744 15 H 2.130557 3.421625 3.821795 3.240236 2.195462 16 H 2.025474 2.877773 3.581189 3.450775 2.204866 6 7 8 9 10 6 C 0.000000 7 H 2.009887 0.000000 8 H 2.263032 1.707266 0.000000 9 H 3.439077 2.417186 2.725347 0.000000 10 H 4.081993 4.215855 3.687272 2.521296 0.000000 11 H 3.291178 4.403312 3.373900 4.113064 2.598475 12 H 3.358025 4.636862 4.211146 4.093485 2.517860 13 H 2.223418 4.176316 3.987666 4.885891 4.356474 14 H 2.045453 3.408191 3.720910 3.561459 3.386121 15 H 1.086654 2.517160 2.414196 4.292362 4.872735 16 H 1.092411 1.954065 2.935668 3.557353 4.636041 11 12 13 14 15 11 H 0.000000 12 H 1.721602 0.000000 13 H 2.722033 2.337521 0.000000 14 H 3.048193 2.046941 1.843200 0.000000 15 H 3.613529 4.021134 2.472255 2.966354 0.000000 16 H 4.254774 4.006393 2.853336 2.231854 1.814210 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 -0.949155 -0.976744 0.350589 2 6 0 0.370025 -1.331143 -0.328924 3 6 0 1.394042 -0.535825 -0.070638 4 6 0 1.111842 0.886062 0.351047 5 6 0 -0.270987 1.363482 -0.288782 6 6 0 -1.453866 0.420249 -0.031823 7 1 0 -1.734879 -1.568949 -0.093203 8 1 0 -0.952757 -1.264554 1.393533 9 1 0 0.482132 -2.353762 -0.651518 10 1 0 2.421119 -0.863147 -0.038878 11 1 0 1.451103 1.102573 1.356502 12 1 0 1.702509 1.536849 -0.290348 13 1 0 -0.456919 2.407015 -0.081326 14 1 0 -0.017474 1.109578 -1.314587 15 1 0 -2.098856 0.767016 0.771019 16 1 0 -2.007380 0.170888 -0.940010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8468312 4.4357469 2.6265610 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.4905394608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.671093077 A.U. after 12 cycles Convg = 0.3486D-08 -V/T = 2.0012 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 -0.007776003 -0.034848830 0.032575065 2 6 0.006219311 -0.002107969 -0.038172818 3 6 0.004332722 -0.002182384 -0.005240902 4 6 -0.007424989 0.017600793 0.028818518 5 6 -0.017554256 -0.021745724 -0.020308476 6 6 0.009501951 0.001170552 -0.022188926 7 1 -0.006353400 -0.014753005 -0.010553162 8 1 -0.000905536 0.015435173 -0.002751746 9 1 -0.001647334 0.004916414 0.001082312 10 1 -0.005666230 -0.000692900 0.015915757 11 1 0.018379702 -0.008125005 0.001338319 12 1 -0.015183953 0.007475145 -0.016115142 13 1 -0.002790642 -0.002233696 0.006002837 14 1 0.011645503 0.018386252 0.014170844 15 1 0.001086377 -0.000206730 0.009874793 16 1 0.014136778 0.021911913 0.005552728 ------------------------------------------------------------------- Cartesian Forces: Max 0.038172818 RMS 0.014630728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014006323 RMS 0.005404904 Search for a saddle point. Step number 9 out of a maximum of 100 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 --- 0.00147 0.00899 0.01202 0.01265 0.01565 Eigenvalues --- 0.02146 0.02825 0.02875 0.03714 0.04739 Eigenvalues --- 0.04963 0.05677 0.05910 0.06698 0.06808 Eigenvalues --- 0.07476 0.09648 0.09989 0.10831 0.12050 Eigenvalues --- 0.12652 0.13211 0.14575 0.15525 0.16008 Eigenvalues --- 0.17180 0.19203 0.19688 0.25445 0.27250 Eigenvalues --- 0.27912 0.30247 0.31576 0.31581 0.31583 Eigenvalues --- 0.31590 0.31616 0.32208 0.33023 0.37231 Eigenvalues --- 0.37236 0.435511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D46 D50 D38 D42 D48 1 0.27156 0.24660 0.23795 0.22991 0.19295 D47 D16 D10 D45 D15 1 0.18909 -0.18589 -0.18553 0.18491 -0.17906 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08631 0.00123 0.00163 0.00147 2 R2 0.07121 -0.00544 0.00338 0.00899 3 R3 0.04183 -0.00097 -0.00170 0.01202 4 R4 -0.00120 -0.00135 0.01535 0.01265 5 R5 0.10354 -0.01658 -0.00818 0.01565 6 R6 0.00887 -0.00870 -0.00908 0.02146 7 R7 -0.00756 -0.00225 -0.01220 0.02825 8 R8 0.03064 0.00640 0.01559 0.02875 9 R9 -0.00759 -0.00251 -0.03848 0.03714 10 R10 -0.15717 0.01416 0.00282 0.04739 11 R11 -0.00131 0.00022 0.01589 0.04963 12 R12 -0.00168 -0.00383 -0.00136 0.05677 13 R13 0.01365 -0.00013 0.00477 0.05910 14 R14 0.26702 0.02161 -0.00405 0.06698 15 R15 -0.00102 -0.00129 -0.00204 0.06808 16 R16 -0.00169 -0.00597 0.00429 0.07476 17 R17 0.22285 -0.00483 0.00023 0.09648 18 R18 -0.00168 0.00026 -0.00641 0.09989 19 R19 0.04648 -0.00017 -0.00897 0.10831 20 A1 0.05034 -0.02692 -0.00803 0.12050 21 A2 -0.05056 -0.00578 0.00593 0.12652 22 A3 0.11672 0.02260 -0.00063 0.13211 23 A4 0.02042 -0.11221 -0.00272 0.14575 24 A5 0.08782 0.00027 0.00415 0.15525 25 A6 -0.06552 -0.00466 0.00660 0.16008 26 A7 -0.17397 0.01521 -0.01059 0.17180 27 A8 0.10115 0.03781 0.00153 0.19203 28 A9 -0.11661 0.07870 0.00033 0.19688 29 A10 -0.00634 -0.01595 -0.00510 0.25445 30 A11 0.00668 0.00929 -0.00645 0.27250 31 A12 0.00801 0.01563 0.00190 0.27912 32 A13 -0.03842 -0.01584 -0.00025 0.30247 33 A14 0.01197 0.00823 -0.00208 0.31576 34 A15 0.02509 0.00166 0.00053 0.31581 35 A16 0.07984 0.00347 0.00031 0.31583 36 A17 -0.17701 -0.00367 -0.00146 0.31590 37 A18 -0.07463 0.01354 -0.00474 0.31616 38 A19 0.15287 -0.01411 -0.00397 0.32208 39 A20 0.24142 0.00728 0.00942 0.33023 40 A21 -0.21619 0.00151 -0.00011 0.37231 41 A22 0.04173 -0.01007 0.00060 0.37236 42 A23 -0.04145 -0.02479 0.00223 0.43551 43 A24 -0.11464 0.00434 0.000001000.00000 44 A25 0.00044 -0.01448 0.000001000.00000 45 A26 -0.02850 0.01380 0.000001000.00000 46 A27 0.15919 0.01317 0.000001000.00000 47 A28 -0.00208 -0.01159 0.000001000.00000 48 A29 -0.11702 -0.00072 0.000001000.00000 49 A30 -0.01220 0.00546 0.000001000.00000 50 A31 -0.05471 -0.00832 0.000001000.00000 51 A32 0.05114 0.00376 0.000001000.00000 52 A33 0.00799 -0.00769 0.000001000.00000 53 A34 -0.07685 0.05560 0.000001000.00000 54 A35 0.11501 0.00773 0.000001000.00000 55 A36 -0.03984 0.01129 0.000001000.00000 56 A37 -0.01932 -0.08540 0.000001000.00000 57 A38 0.04935 0.03244 0.000001000.00000 58 A39 -0.09027 -0.00930 0.000001000.00000 59 D1 -0.06907 0.08267 0.000001000.00000 60 D2 -0.04595 0.10914 0.000001000.00000 61 D3 0.03256 0.06643 0.000001000.00000 62 D4 0.05567 0.09290 0.000001000.00000 63 D5 -0.14343 0.09389 0.000001000.00000 64 D6 -0.12032 0.12036 0.000001000.00000 65 D7 -0.07029 0.05650 0.000001000.00000 66 D8 -0.04718 0.08297 0.000001000.00000 67 D9 0.01954 -0.17870 0.000001000.00000 68 D10 -0.12175 -0.18553 0.000001000.00000 69 D11 -0.04353 -0.17314 0.000001000.00000 70 D12 0.01219 -0.16236 0.000001000.00000 71 D13 -0.12910 -0.16918 0.000001000.00000 72 D14 -0.05088 -0.15680 0.000001000.00000 73 D15 0.19031 -0.17906 0.000001000.00000 74 D16 0.04902 -0.18589 0.000001000.00000 75 D17 0.12724 -0.17351 0.000001000.00000 76 D18 0.05342 0.06783 0.000001000.00000 77 D19 0.04097 0.00701 0.000001000.00000 78 D20 0.02919 0.04158 0.000001000.00000 79 D21 0.01674 -0.01923 0.000001000.00000 80 D22 -0.01038 -0.09648 0.000001000.00000 81 D23 0.12245 -0.11967 0.000001000.00000 82 D24 -0.28139 -0.11154 0.000001000.00000 83 D25 0.00171 -0.04049 0.000001000.00000 84 D26 0.13455 -0.06369 0.000001000.00000 85 D27 -0.26930 -0.05555 0.000001000.00000 86 D28 0.00431 -0.01923 0.000001000.00000 87 D29 -0.03831 -0.03330 0.000001000.00000 88 D30 -0.12683 -0.03387 0.000001000.00000 89 D31 -0.00047 0.00180 0.000001000.00000 90 D32 -0.04310 -0.01227 0.000001000.00000 91 D33 -0.13161 -0.01283 0.000001000.00000 92 D34 0.03346 -0.00117 0.000001000.00000 93 D35 -0.00917 -0.01524 0.000001000.00000 94 D36 -0.09768 -0.01580 0.000001000.00000 95 D37 0.01278 0.15129 0.000001000.00000 96 D38 0.06323 0.23795 0.000001000.00000 97 D39 0.11713 0.15548 0.000001000.00000 98 D40 0.05762 0.15934 0.000001000.00000 99 D41 -0.04615 0.14326 0.000001000.00000 100 D42 0.00431 0.22991 0.000001000.00000 101 D43 0.05820 0.14744 0.000001000.00000 102 D44 -0.00131 0.15130 0.000001000.00000 103 D45 0.06141 0.18491 0.000001000.00000 104 D46 0.11187 0.27156 0.000001000.00000 105 D47 0.16577 0.18909 0.000001000.00000 106 D48 0.10625 0.19295 0.000001000.00000 107 D49 -0.02399 0.15995 0.000001000.00000 108 D50 0.02646 0.24660 0.000001000.00000 109 D51 0.08036 0.16413 0.000001000.00000 110 D52 0.02084 0.16799 0.000001000.00000 RFO step: Lambda0=2.520763541D-03 Lambda=-3.91333306D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.07346294 RMS(Int)= 0.00666767 Iteration 2 RMS(Cart)= 0.00527700 RMS(Int)= 0.00262558 Iteration 3 RMS(Cart)= 0.00002930 RMS(Int)= 0.00262543 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00262543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88304 0.00075 0.00000 0.00087 -0.00035 2.88269 R2 2.89847 0.00175 0.00000 0.01421 0.00987 2.90834 R3 2.03970 0.00219 0.00000 0.00301 0.01076 2.05046 R4 2.04456 0.00024 0.00000 0.00267 0.00267 2.04723 R5 3.82759 0.00609 0.00000 0.07409 0.07086 3.89845 R6 2.49834 0.00037 0.00000 0.00102 0.00223 2.50056 R7 2.03739 -0.00296 0.00000 -0.00313 -0.00313 2.03426 R8 2.85293 0.00461 0.00000 0.00406 0.00741 2.86034 R9 2.03796 -0.00276 0.00000 -0.00310 -0.00310 2.03486 R10 3.01737 -0.00988 0.00000 -0.05564 -0.05499 2.96238 R11 2.04659 0.00045 0.00000 0.00022 0.00022 2.04681 R12 2.05607 0.00024 0.00000 0.00437 0.00623 2.06230 R13 2.89992 0.00853 0.00000 0.00846 0.00685 2.90678 R14 3.74373 0.00885 0.00000 0.05609 0.05632 3.80005 R15 2.04105 -0.00219 0.00000 0.00012 0.00012 2.04117 R16 2.05365 -0.00226 0.00000 0.00187 0.00187 2.05552 R17 3.79814 0.01144 0.00000 0.08658 0.08370 3.88184 R18 2.05348 -0.00224 0.00000 -0.00328 -0.00328 2.05019 R19 2.06436 -0.00627 0.00000 -0.01130 -0.00670 2.05766 A1 1.96606 0.00300 0.00000 0.02773 0.02140 1.98747 A2 1.89532 0.00206 0.00000 0.01822 0.01852 1.91384 A3 1.95027 -0.00427 0.00000 -0.04260 -0.04039 1.90988 A4 1.87504 0.00581 0.00000 0.12514 0.11858 1.99363 A5 1.72913 0.00554 0.00000 0.04720 0.04477 1.77390 A6 2.07319 -0.00723 0.00000 -0.03495 -0.03350 2.03969 A7 1.82138 0.00333 0.00000 0.00024 0.00213 1.82351 A8 1.23297 0.00885 0.00000 0.02909 0.03097 1.26394 A9 2.43906 -0.00476 0.00000 -0.09293 -0.09097 2.34809 A10 2.02972 0.00392 0.00000 0.03797 0.03426 2.06398 A11 2.03031 0.00246 0.00000 -0.00282 -0.00146 2.02885 A12 2.15138 -0.00415 0.00000 -0.02614 -0.02366 2.12772 A13 2.06731 -0.00007 0.00000 0.02345 0.01970 2.08701 A14 2.16619 -0.00356 0.00000 -0.01928 -0.01910 2.14710 A15 2.04390 0.00389 0.00000 0.00468 0.00488 2.04878 A16 1.90876 0.00234 0.00000 0.00870 0.00688 1.91564 A17 1.97039 0.00499 0.00000 0.01107 0.01045 1.98084 A18 1.87256 -0.00208 0.00000 -0.01261 -0.01298 1.85958 A19 2.19387 -0.01401 0.00000 -0.05916 -0.05891 2.13496 A20 1.62592 0.01025 0.00000 0.06045 0.06067 1.68658 A21 1.83139 0.00073 0.00000 0.00651 0.00838 1.83977 A22 2.00059 0.00293 0.00000 0.01882 0.01418 2.01476 A23 1.94014 -0.00141 0.00000 0.01768 0.01978 1.95992 A24 1.67736 0.00468 0.00000 0.03502 0.03433 1.71168 A25 2.53533 0.00088 0.00000 0.00808 0.00321 2.53854 A26 2.01418 -0.00122 0.00000 -0.02454 -0.02250 1.99169 A27 1.76630 0.00393 0.00000 0.01749 0.01709 1.78339 A28 1.65799 0.00046 0.00000 0.02217 0.02394 1.68193 A29 1.35648 0.00109 0.00000 0.01602 0.01686 1.37334 A30 2.03442 -0.00799 0.00000 -0.05844 -0.05938 1.97504 A31 1.92616 -0.00103 0.00000 0.02487 0.02042 1.94658 A32 1.87733 0.00259 0.00000 -0.00119 0.00247 1.87981 A33 1.73767 0.00569 0.00000 0.04513 0.04402 1.78169 A34 2.36170 -0.00289 0.00000 -0.04851 -0.05415 2.30754 A35 1.96610 0.00165 0.00000 -0.00103 0.00002 1.96612 A36 1.97324 -0.00542 0.00000 -0.04648 -0.04516 1.92808 A37 1.82906 0.00186 0.00000 0.07445 0.07571 1.90478 A38 1.24280 0.00748 0.00000 0.02537 0.02744 1.27024 A39 1.96744 -0.00263 0.00000 -0.01218 -0.01459 1.95284 D1 1.04552 -0.01010 0.00000 -0.14799 -0.14840 0.89712 D2 -2.48019 -0.00540 0.00000 -0.13120 -0.12948 -2.60967 D3 2.94270 -0.00087 0.00000 -0.06786 -0.07164 2.87106 D4 -0.58301 0.00383 0.00000 -0.05107 -0.05272 -0.63573 D5 -1.34084 0.00202 0.00000 -0.08030 -0.08076 -1.42160 D6 1.41664 0.00672 0.00000 -0.06352 -0.06185 1.35479 D7 1.63585 -0.01245 0.00000 -0.13656 -0.14339 1.49246 D8 -1.88986 -0.00775 0.00000 -0.11977 -0.12447 -2.01433 D9 -0.56172 0.00834 0.00000 0.20810 0.20900 -0.35272 D10 -2.71285 0.00525 0.00000 0.19468 0.19431 -2.51855 D11 1.51677 0.00470 0.00000 0.18848 0.18940 1.70617 D12 -2.56211 0.00194 0.00000 0.15196 0.15304 -2.40906 D13 1.56995 -0.00115 0.00000 0.13855 0.13834 1.70829 D14 -0.48362 -0.00170 0.00000 0.13235 0.13344 -0.35018 D15 1.76671 -0.00288 0.00000 0.13443 0.13545 1.90215 D16 -0.38443 -0.00596 0.00000 0.12101 0.12075 -0.26368 D17 -2.43799 -0.00651 0.00000 0.11482 0.11585 -2.32214 D18 -0.43205 0.00263 0.00000 -0.03515 -0.03521 -0.46726 D19 2.59067 0.00564 0.00000 0.05605 0.05656 2.64723 D20 3.12290 -0.00420 0.00000 -0.06027 -0.06164 3.06126 D21 -0.13757 -0.00119 0.00000 0.03093 0.03013 -0.10744 D22 -0.50202 0.00244 0.00000 0.09624 0.09825 -0.40377 D23 2.02991 -0.01143 0.00000 0.02397 0.02487 2.05478 D24 -2.24420 -0.00912 0.00000 0.03014 0.03266 -2.21154 D25 2.75011 0.00014 0.00000 0.01321 0.01331 2.76342 D26 -1.00115 -0.01374 0.00000 -0.05906 -0.06007 -1.06122 D27 1.00792 -0.01142 0.00000 -0.05289 -0.05228 0.95564 D28 0.91024 -0.00339 0.00000 -0.01420 -0.01490 0.89535 D29 -3.04962 -0.00375 0.00000 -0.01446 -0.01417 -3.06379 D30 -0.92767 -0.01087 0.00000 -0.05599 -0.05609 -0.98376 D31 -1.52437 0.00318 0.00000 0.03389 0.03271 -1.49166 D32 0.79895 0.00282 0.00000 0.03363 0.03344 0.83239 D33 2.92090 -0.00430 0.00000 -0.00791 -0.00848 2.91242 D34 2.82254 -0.00117 0.00000 -0.00244 -0.00265 2.81989 D35 -1.13733 -0.00153 0.00000 -0.00270 -0.00192 -1.13925 D36 0.98463 -0.00865 0.00000 -0.04423 -0.04384 0.94079 D37 -0.34446 -0.00282 0.00000 -0.13881 -0.14179 -0.48625 D38 -0.77016 -0.00156 0.00000 -0.20877 -0.20214 -0.97230 D39 1.75413 0.00087 0.00000 -0.12363 -0.12402 1.63010 D40 -2.27339 -0.00615 0.00000 -0.18283 -0.18156 -2.45495 D41 -0.03781 -0.00219 0.00000 -0.13791 -0.14320 -0.18101 D42 -0.46351 -0.00093 0.00000 -0.20787 -0.20355 -0.66705 D43 2.06078 0.00150 0.00000 -0.12272 -0.12544 1.93534 D44 -1.96674 -0.00552 0.00000 -0.18193 -0.18297 -2.14971 D45 -2.63251 -0.00247 0.00000 -0.15974 -0.16305 -2.79556 D46 -3.05821 -0.00121 0.00000 -0.22970 -0.22339 3.00158 D47 -0.53393 0.00122 0.00000 -0.14456 -0.14528 -0.67921 D48 1.72174 -0.00580 0.00000 -0.20376 -0.20281 1.51892 D49 1.43796 0.00541 0.00000 -0.08427 -0.08858 1.34938 D50 1.01226 0.00667 0.00000 -0.15423 -0.14892 0.86333 D51 -2.74664 0.00910 0.00000 -0.06909 -0.07081 -2.81745 D52 -0.49098 0.00208 0.00000 -0.12829 -0.12835 -0.61932 Item Value Threshold Converged? Maximum Force 0.014006 0.000450 NO RMS Force 0.005405 0.000300 NO Maximum Displacement 0.315023 0.001800 NO RMS Displacement 0.073648 0.001200 NO Predicted change in Energy=-1.654230D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595532 0.072883 0.211849 2 6 0 -0.883128 0.436314 0.119715 3 6 0 -1.204066 1.670598 -0.233147 4 6 0 -0.240274 2.802971 0.049527 5 6 0 0.716733 2.403341 1.225059 6 6 0 1.423957 1.046303 1.069040 7 1 0 0.709652 -0.855120 0.762425 8 1 0 0.973876 -0.151278 -0.778227 9 1 0 -1.568896 -0.385273 0.003382 10 1 0 -2.120906 1.915843 -0.741836 11 1 0 0.116534 3.299615 -0.844450 12 1 0 -0.803125 3.560738 0.597225 13 1 0 1.372296 3.212141 1.512778 14 1 0 -0.042654 2.181891 1.971686 15 1 0 2.404015 1.135968 0.612436 16 1 0 1.467576 0.527445 2.025342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525453 0.000000 3 C 2.447298 1.323242 0.000000 4 C 2.859773 2.453416 1.513627 0.000000 5 C 2.544075 2.765960 2.520465 1.567623 0.000000 6 C 1.539028 2.568256 2.998655 2.625824 1.538200 7 H 1.085055 2.148912 3.321555 3.846064 3.291146 8 H 1.083348 2.144767 2.891327 3.299533 3.256586 9 H 2.222188 1.076484 2.101346 3.454311 3.806963 10 H 3.418341 2.112669 1.076804 2.224866 3.486908 11 H 3.428849 3.182362 2.184347 1.083126 2.333756 12 H 3.777551 3.161715 2.103069 1.091323 2.010899 13 H 3.485788 3.838330 3.473075 2.215605 1.080140 14 H 2.819968 2.680155 2.543931 2.029652 1.087732 15 H 2.135704 3.396704 3.744207 3.176166 2.197376 16 H 2.062969 3.027462 3.680385 3.463901 2.173293 6 7 8 9 10 6 C 0.000000 7 H 2.054179 0.000000 8 H 2.247035 1.714297 0.000000 9 H 3.484567 2.447179 2.670460 0.000000 10 H 4.074484 4.237109 3.721826 2.480968 0.000000 11 H 3.232369 4.493958 3.556414 4.139794 2.632772 12 H 3.391885 4.670715 4.339200 4.063257 2.497060 13 H 2.211431 4.188643 4.089013 4.885722 4.355012 14 H 2.062832 3.354357 3.746869 3.576865 3.428281 15 H 1.084916 2.618739 2.374078 4.297575 4.787188 16 H 1.088867 2.020122 2.926500 3.760524 4.739422 11 12 13 14 15 11 H 0.000000 12 H 1.729851 0.000000 13 H 2.672286 2.385836 0.000000 14 H 3.034019 2.090138 1.809446 0.000000 15 H 3.469360 4.020633 2.487077 2.987927 0.000000 16 H 4.212594 4.049255 2.734848 2.240729 1.800978 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 -1.109875 -0.880799 0.275476 2 6 0 0.209347 -1.376524 -0.308405 3 6 0 1.313575 -0.707668 -0.018095 4 6 0 1.228021 0.765625 0.318295 5 6 0 -0.079776 1.374253 -0.295449 6 6 0 -1.377412 0.614576 0.028725 7 1 0 -1.938545 -1.341397 -0.252255 8 1 0 -1.208083 -1.234012 1.294906 9 1 0 0.233642 -2.405579 -0.623483 10 1 0 2.286499 -1.167842 0.016037 11 1 0 1.559617 0.999181 1.322614 12 1 0 1.928166 1.276925 -0.344543 13 1 0 -0.144332 2.442011 -0.145689 14 1 0 0.095149 1.097525 -1.332745 15 1 0 -1.884337 1.007821 0.903612 16 1 0 -2.031058 0.588589 -0.841736 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7912538 4.4532345 2.5843281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.9353282662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687584595 A.U. after 13 cycles Convg = 0.3212D-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 -0.011225579 -0.026667908 0.029455140 2 6 0.006949327 -0.000406813 -0.034051187 3 6 0.004763415 -0.002776751 0.001493684 4 6 -0.009220109 0.014417192 0.018236635 5 6 -0.013621236 -0.019504549 -0.010055020 6 6 0.006951660 0.002024665 -0.016363765 7 1 -0.007089386 -0.008111324 -0.008006583 8 1 0.000860995 0.011938367 -0.002243230 9 1 -0.000988945 0.002488129 0.000005968 10 1 -0.004895674 -0.000014293 0.012539049 11 1 0.013732323 -0.007028980 0.000984012 12 1 -0.009399945 0.005047101 -0.014516459 13 1 -0.001017783 -0.001195173 0.001949970 14 1 0.009775529 0.012800980 0.011198847 15 1 0.002265008 0.001659825 0.008055616 16 1 0.012160400 0.015329532 0.001317324 ------------------------------------------------------------------- Cartesian Forces: Max 0.034051187 RMS 0.011625134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010402750 RMS 0.004003984 Search for a saddle point. Step number 10 out of a maximum of 100 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 --- 0.00018 0.00864 0.01196 0.01295 0.01495 Eigenvalues --- 0.02100 0.02816 0.03032 0.03699 0.04754 Eigenvalues --- 0.04907 0.05648 0.05849 0.06716 0.06891 Eigenvalues --- 0.07516 0.09834 0.10083 0.10531 0.12048 Eigenvalues --- 0.12626 0.13578 0.14660 0.15685 0.15995 Eigenvalues --- 0.17220 0.19068 0.19803 0.25188 0.27442 Eigenvalues --- 0.27716 0.29911 0.31576 0.31581 0.31583 Eigenvalues --- 0.31590 0.31616 0.31979 0.33048 0.37231 Eigenvalues --- 0.37236 0.435871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D46 D42 D50 D38 D10 1 0.23248 0.22908 0.22337 0.20660 -0.18823 D16 D47 D48 D43 D13 1 -0.18586 0.17973 0.17770 0.17633 -0.17437 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.08150 0.00501 0.00120 0.00018 2 R2 0.02472 -0.00603 -0.00352 0.00864 3 R3 -0.00894 -0.00197 0.00478 0.01196 4 R4 -0.00044 -0.00073 0.01172 0.01295 5 R5 0.07761 -0.01089 -0.01010 0.01495 6 R6 -0.01027 -0.00385 -0.00864 0.02100 7 R7 -0.00545 -0.00298 -0.01124 0.02816 8 R8 0.00392 0.00620 0.00784 0.03032 9 R9 -0.00546 -0.00152 -0.02905 0.03699 10 R10 -0.11108 0.01170 0.00234 0.04754 11 R11 -0.00043 -0.00013 0.00807 0.04907 12 R12 0.02088 -0.00052 -0.00248 0.05648 13 R13 0.00833 0.00538 0.00514 0.05849 14 R14 0.18699 0.02089 0.00383 0.06716 15 R15 -0.00033 -0.00197 -0.00073 0.06891 16 R16 -0.00058 -0.00344 0.00321 0.07516 17 R17 0.20099 -0.00153 -0.00075 0.09834 18 R18 -0.00049 0.00055 -0.00563 0.10083 19 R19 0.05995 -0.00072 -0.00568 0.10531 20 A1 -0.05040 -0.02782 -0.00431 0.12048 21 A2 -0.07573 -0.00243 0.00349 0.12626 22 A3 0.01943 0.01633 -0.00136 0.13578 23 A4 0.12118 -0.11250 -0.00127 0.14660 24 A5 0.12355 0.00330 0.00293 0.15685 25 A6 0.02431 0.00634 0.00294 0.15995 26 A7 -0.04397 0.00548 -0.00756 0.17220 27 A8 0.05251 0.03059 -0.00093 0.19068 28 A9 -0.12888 0.08719 -0.00213 0.19803 29 A10 0.06313 -0.01599 -0.00388 0.25188 30 A11 -0.03407 0.00548 0.00392 0.27442 31 A12 -0.01541 0.01046 -0.00289 0.27716 32 A13 -0.04552 -0.01220 -0.00099 0.29911 33 A14 0.02164 0.00841 -0.00104 0.31576 34 A15 0.02412 0.00493 0.00053 0.31581 35 A16 0.04503 0.01148 -0.00015 0.31583 36 A17 -0.11262 -0.01047 -0.00129 0.31590 37 A18 -0.05604 0.01668 -0.00242 0.31616 38 A19 0.10168 -0.01721 -0.00286 0.31979 39 A20 0.16741 0.00712 0.00396 0.33048 40 A21 -0.14106 0.00047 -0.00037 0.37231 41 A22 0.03078 0.00614 0.00049 0.37236 42 A23 0.03855 -0.02808 -0.00107 0.43587 43 A24 -0.03971 0.00633 0.000001000.00000 44 A25 -0.00315 -0.00556 0.000001000.00000 45 A26 -0.03450 0.00987 0.000001000.00000 46 A27 0.09063 0.01314 0.000001000.00000 47 A28 0.04496 -0.00542 0.000001000.00000 48 A29 -0.05441 -0.01345 0.000001000.00000 49 A30 -0.09068 -0.00410 0.000001000.00000 50 A31 0.01687 0.00501 0.000001000.00000 51 A32 -0.01764 -0.00720 0.000001000.00000 52 A33 0.01028 -0.00349 0.000001000.00000 53 A34 -0.03877 0.07207 0.000001000.00000 54 A35 0.02802 0.01549 0.000001000.00000 55 A36 0.24146 -0.00332 0.000001000.00000 56 A37 0.00199 -0.09612 0.000001000.00000 57 A38 -0.00857 0.02639 0.000001000.00000 58 A39 -0.28966 -0.00848 0.000001000.00000 59 D1 -0.05170 0.12066 0.000001000.00000 60 D2 -0.01741 0.12289 0.000001000.00000 61 D3 0.02401 0.10714 0.000001000.00000 62 D4 0.05830 0.10938 0.000001000.00000 63 D5 -0.05915 0.12132 0.000001000.00000 64 D6 -0.02486 0.12355 0.000001000.00000 65 D7 -0.03940 0.10459 0.000001000.00000 66 D8 -0.00512 0.10682 0.000001000.00000 67 D9 0.02366 -0.17048 0.000001000.00000 68 D10 -0.01037 -0.18823 0.000001000.00000 69 D11 0.31861 -0.17405 0.000001000.00000 70 D12 0.06194 -0.15662 0.000001000.00000 71 D13 0.02792 -0.17437 0.000001000.00000 72 D14 0.35690 -0.16019 0.000001000.00000 73 D15 0.02542 -0.16811 0.000001000.00000 74 D16 -0.00860 -0.18586 0.000001000.00000 75 D17 0.32038 -0.17168 0.000001000.00000 76 D18 0.02171 -0.01676 0.000001000.00000 77 D19 0.03276 0.03481 0.000001000.00000 78 D20 -0.01190 -0.01758 0.000001000.00000 79 D21 -0.00085 0.03398 0.000001000.00000 80 D22 -0.00613 -0.01694 0.000001000.00000 81 D23 0.07823 -0.04223 0.000001000.00000 82 D24 -0.18869 -0.03687 0.000001000.00000 83 D25 -0.01660 -0.06571 0.000001000.00000 84 D26 0.06776 -0.09099 0.000001000.00000 85 D27 -0.19917 -0.08563 0.000001000.00000 86 D28 -0.02207 -0.05287 0.000001000.00000 87 D29 -0.00274 -0.06100 0.000001000.00000 88 D30 -0.11368 -0.07323 0.000001000.00000 89 D31 -0.01302 -0.02962 0.000001000.00000 90 D32 0.00630 -0.03775 0.000001000.00000 91 D33 -0.10463 -0.04998 0.000001000.00000 92 D34 -0.00048 -0.02866 0.000001000.00000 93 D35 0.01884 -0.03679 0.000001000.00000 94 D36 -0.09209 -0.04902 0.000001000.00000 95 D37 0.03494 0.14849 0.000001000.00000 96 D38 0.06024 0.20660 0.000001000.00000 97 D39 0.04434 0.15385 0.000001000.00000 98 D40 -0.12843 0.15182 0.000001000.00000 99 D41 0.01550 0.17097 0.000001000.00000 100 D42 0.04080 0.22908 0.000001000.00000 101 D43 0.02491 0.17633 0.000001000.00000 102 D44 -0.14786 0.17430 0.000001000.00000 103 D45 -0.01929 0.17437 0.000001000.00000 104 D46 0.00601 0.23248 0.000001000.00000 105 D47 -0.00989 0.17973 0.000001000.00000 106 D48 -0.18266 0.17770 0.000001000.00000 107 D49 0.04961 0.16526 0.000001000.00000 108 D50 0.07491 0.22337 0.000001000.00000 109 D51 0.05902 0.17062 0.000001000.00000 110 D52 -0.11375 0.16859 0.000001000.00000 RFO step: Lambda0=1.291411348D-03 Lambda=-2.75638290D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.05970357 RMS(Int)= 0.00436602 Iteration 2 RMS(Cart)= 0.00360814 RMS(Int)= 0.00202051 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00202049 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00202049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88269 -0.00113 0.00000 -0.00569 -0.00724 2.87545 R2 2.90834 0.00219 0.00000 0.01750 0.01461 2.92296 R3 2.05046 -0.00045 0.00000 -0.00134 0.00421 2.05467 R4 2.04723 -0.00012 0.00000 0.00153 0.00153 2.04876 R5 3.89845 0.00481 0.00000 0.07461 0.07231 3.97075 R6 2.50056 -0.00236 0.00000 -0.00925 -0.00821 2.49235 R7 2.03426 -0.00127 0.00000 -0.00093 -0.00093 2.03333 R8 2.86034 0.00223 0.00000 0.00256 0.00544 2.86578 R9 2.03486 -0.00176 0.00000 -0.00375 -0.00375 2.03112 R10 2.96238 -0.00483 0.00000 -0.04461 -0.04383 2.91855 R11 2.04681 0.00049 0.00000 0.00077 0.00077 2.04758 R12 2.06230 -0.00151 0.00000 -0.00202 -0.00086 2.06145 R13 2.90678 0.00377 0.00000 -0.00218 -0.00300 2.90378 R14 3.80005 0.00695 0.00000 0.06778 0.06773 3.86778 R15 2.04117 -0.00099 0.00000 0.00224 0.00224 2.04341 R16 2.05552 -0.00174 0.00000 -0.00127 -0.00127 2.05424 R17 3.88184 0.00787 0.00000 0.08869 0.08605 3.96789 R18 2.05019 -0.00121 0.00000 -0.00239 -0.00239 2.04780 R19 2.05766 -0.00412 0.00000 -0.00928 -0.00531 2.05235 A1 1.98747 0.00250 0.00000 0.02365 0.01862 2.00609 A2 1.91384 0.00074 0.00000 0.01023 0.01065 1.92449 A3 1.90988 -0.00292 0.00000 -0.03490 -0.03415 1.87572 A4 1.99363 0.00444 0.00000 0.11349 0.10719 2.10081 A5 1.77390 0.00418 0.00000 0.04960 0.04751 1.82141 A6 2.03969 -0.00657 0.00000 -0.05163 -0.05011 1.98958 A7 1.82351 0.00325 0.00000 0.01371 0.01530 1.83881 A8 1.26394 0.00649 0.00000 0.04457 0.04609 1.31003 A9 2.34809 -0.00458 0.00000 -0.09901 -0.09727 2.25081 A10 2.06398 0.00207 0.00000 0.03657 0.03170 2.09568 A11 2.02885 0.00186 0.00000 -0.00035 0.00125 2.03010 A12 2.12772 -0.00225 0.00000 -0.01626 -0.01459 2.11313 A13 2.08701 0.00122 0.00000 0.02164 0.02001 2.10702 A14 2.14710 -0.00235 0.00000 -0.01739 -0.01656 2.13054 A15 2.04878 0.00116 0.00000 -0.00450 -0.00373 2.04505 A16 1.91564 0.00073 0.00000 0.00107 -0.00025 1.91539 A17 1.98084 0.00315 0.00000 0.00997 0.00884 1.98968 A18 1.85958 -0.00155 0.00000 -0.01149 -0.01181 1.84777 A19 2.13496 -0.00927 0.00000 -0.06040 -0.06068 2.07428 A20 1.68658 0.00750 0.00000 0.06677 0.06742 1.75401 A21 1.83977 0.00103 0.00000 0.01014 0.01165 1.85142 A22 2.01476 0.00160 0.00000 0.00018 -0.00261 2.01215 A23 1.95992 -0.00103 0.00000 0.01391 0.01510 1.97502 A24 1.71168 0.00335 0.00000 0.03864 0.03803 1.74972 A25 2.53854 -0.00050 0.00000 -0.00675 -0.01062 2.52792 A26 1.99169 -0.00080 0.00000 -0.02182 -0.02058 1.97111 A27 1.78339 0.00278 0.00000 0.02260 0.02302 1.80641 A28 1.68193 0.00080 0.00000 0.01635 0.01764 1.69958 A29 1.37334 0.00165 0.00000 0.03640 0.03723 1.41057 A30 1.97504 -0.00546 0.00000 -0.04837 -0.04889 1.92615 A31 1.94658 -0.00137 0.00000 0.01431 0.01041 1.95700 A32 1.87981 0.00294 0.00000 0.01023 0.01310 1.89291 A33 1.78169 0.00383 0.00000 0.04395 0.04279 1.82448 A34 2.30754 -0.00285 0.00000 -0.05412 -0.05702 2.25053 A35 1.96612 0.00049 0.00000 -0.01286 -0.01195 1.95418 A36 1.92808 -0.00295 0.00000 -0.02912 -0.02768 1.90040 A37 1.90478 0.00238 0.00000 0.07570 0.07599 1.98077 A38 1.27024 0.00562 0.00000 0.03949 0.04135 1.31158 A39 1.95284 -0.00254 0.00000 -0.01993 -0.02201 1.93083 D1 0.89712 -0.00830 0.00000 -0.18320 -0.18210 0.71502 D2 -2.60967 -0.00410 0.00000 -0.13123 -0.12868 -2.73835 D3 2.87106 -0.00121 0.00000 -0.10175 -0.10358 2.76748 D4 -0.63573 0.00298 0.00000 -0.04977 -0.05017 -0.68590 D5 -1.42160 0.00147 0.00000 -0.09894 -0.09850 -1.52010 D6 1.35479 0.00566 0.00000 -0.04697 -0.04508 1.30971 D7 1.49246 -0.01007 0.00000 -0.18749 -0.19340 1.29906 D8 -2.01433 -0.00587 0.00000 -0.13552 -0.13998 -2.15431 D9 -0.35272 0.00600 0.00000 0.18161 0.18229 -0.17043 D10 -2.51855 0.00425 0.00000 0.18136 0.18125 -2.33730 D11 1.70617 0.00408 0.00000 0.17874 0.17938 1.88555 D12 -2.40906 0.00141 0.00000 0.12821 0.12875 -2.28031 D13 1.70829 -0.00035 0.00000 0.12796 0.12771 1.83600 D14 -0.35018 -0.00051 0.00000 0.12534 0.12585 -0.22433 D15 1.90215 -0.00229 0.00000 0.10273 0.10401 2.00616 D16 -0.26368 -0.00404 0.00000 0.10248 0.10297 -0.16071 D17 -2.32214 -0.00421 0.00000 0.09986 0.10110 -2.22104 D18 -0.46726 0.00392 0.00000 0.06667 0.06703 -0.40023 D19 2.64723 0.00497 0.00000 0.05555 0.05657 2.70380 D20 3.06126 -0.00150 0.00000 0.00723 0.00692 3.06818 D21 -0.10744 -0.00044 0.00000 -0.00389 -0.00354 -0.11098 D22 -0.40377 0.00062 0.00000 0.00354 0.00500 -0.39877 D23 2.05478 -0.00946 0.00000 -0.07794 -0.07761 1.97717 D24 -2.21154 -0.00748 0.00000 -0.06744 -0.06614 -2.27768 D25 2.76342 -0.00033 0.00000 0.01428 0.01519 2.77861 D26 -1.06122 -0.01040 0.00000 -0.06721 -0.06743 -1.12865 D27 0.95564 -0.00842 0.00000 -0.05671 -0.05595 0.89969 D28 0.89535 -0.00217 0.00000 0.01254 0.01270 0.90804 D29 -3.06379 -0.00283 0.00000 -0.00553 -0.00515 -3.06894 D30 -0.98376 -0.00766 0.00000 -0.03448 -0.03423 -1.01799 D31 -1.49166 0.00267 0.00000 0.06668 0.06594 -1.42572 D32 0.83239 0.00201 0.00000 0.04861 0.04809 0.88048 D33 2.91242 -0.00282 0.00000 0.01966 0.01901 2.93144 D34 2.81989 -0.00048 0.00000 0.02868 0.02933 2.84922 D35 -1.13925 -0.00114 0.00000 0.01061 0.01148 -1.12777 D36 0.94079 -0.00597 0.00000 -0.01834 -0.01760 0.92319 D37 -0.48625 -0.00195 0.00000 -0.11472 -0.11656 -0.60281 D38 -0.97230 0.00023 0.00000 -0.14628 -0.14186 -1.11416 D39 1.63010 0.00122 0.00000 -0.10023 -0.10057 1.52954 D40 -2.45495 -0.00410 0.00000 -0.15935 -0.15809 -2.61305 D41 -0.18101 -0.00280 0.00000 -0.15330 -0.15640 -0.33741 D42 -0.66705 -0.00062 0.00000 -0.18486 -0.18171 -0.84876 D43 1.93534 0.00036 0.00000 -0.13881 -0.14041 1.79494 D44 -2.14971 -0.00495 0.00000 -0.19793 -0.19794 -2.34765 D45 -2.79556 -0.00120 0.00000 -0.11310 -0.11529 -2.91085 D46 3.00158 0.00098 0.00000 -0.14466 -0.14059 2.86099 D47 -0.67921 0.00196 0.00000 -0.09861 -0.09929 -0.77850 D48 1.51892 -0.00335 0.00000 -0.15773 -0.15682 1.36210 D49 1.34938 0.00404 0.00000 -0.05729 -0.06005 1.28932 D50 0.86333 0.00622 0.00000 -0.08884 -0.08536 0.77798 D51 -2.81745 0.00721 0.00000 -0.04279 -0.04406 -2.86151 D52 -0.61932 0.00189 0.00000 -0.10191 -0.10159 -0.72091 Item Value Threshold Converged? Maximum Force 0.010403 0.000450 NO RMS Force 0.004004 0.000300 NO Maximum Displacement 0.267125 0.001800 NO RMS Displacement 0.059261 0.001200 NO Predicted change in Energy=-1.415507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571398 0.032704 0.259035 2 6 0 -0.884663 0.430762 0.067262 3 6 0 -1.194546 1.675073 -0.241194 4 6 0 -0.246198 2.813001 0.083692 5 6 0 0.696131 2.394661 1.233595 6 6 0 1.433479 1.062547 1.026310 7 1 0 0.638582 -0.873430 0.856190 8 1 0 0.966565 -0.235009 -0.714399 9 1 0 -1.580819 -0.372574 -0.099401 10 1 0 -2.102795 1.925551 -0.758481 11 1 0 0.176443 3.297174 -0.788656 12 1 0 -0.849672 3.569867 0.586654 13 1 0 1.349997 3.192029 1.559056 14 1 0 -0.032518 2.163784 2.006553 15 1 0 2.366804 1.194758 0.491780 16 1 0 1.608932 0.603480 1.994810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521624 0.000000 3 C 2.462959 1.318895 0.000000 4 C 2.903319 2.466368 1.516508 0.000000 5 C 2.558158 2.777795 2.503491 1.544431 0.000000 6 C 1.546762 2.587026 2.981320 2.602678 1.536612 7 H 1.087284 2.154901 3.325580 3.869027 3.290314 8 H 1.084159 2.116905 2.922796 3.376108 3.283745 9 H 2.219181 1.075992 2.088581 3.458703 3.823477 10 H 3.430673 2.097640 1.074821 2.223460 3.467336 11 H 3.451147 3.174092 2.193294 1.083531 2.274666 12 H 3.826003 3.181976 2.096309 1.090870 2.046741 13 H 3.503942 3.852759 3.466519 2.206399 1.081324 14 H 2.821354 2.736853 2.577113 2.040719 1.087059 15 H 2.151284 3.366889 3.667583 3.100488 2.186597 16 H 2.101232 3.156468 3.742661 3.460616 2.149648 6 7 8 9 10 6 C 0.000000 7 H 2.099716 0.000000 8 H 2.220749 1.726819 0.000000 9 H 3.523179 2.467743 2.624178 0.000000 10 H 4.054070 4.237524 3.753788 2.447085 0.000000 11 H 3.141306 4.506998 3.620238 4.126754 2.660298 12 H 3.419463 4.693659 4.412316 4.067934 2.466471 13 H 2.196698 4.186656 4.130400 4.903729 4.347035 14 H 2.079121 3.316380 3.762439 3.642168 3.462400 15 H 1.083651 2.719733 2.336615 4.288328 4.698353 16 H 1.086056 2.102212 2.907836 3.938644 4.806808 11 12 13 14 15 11 H 0.000000 12 H 1.737455 0.000000 13 H 2.626792 2.434517 0.000000 14 H 3.023480 2.158917 1.780137 0.000000 15 H 3.295050 3.999483 2.482351 2.998382 0.000000 16 H 4.129855 4.102084 2.637711 2.264740 1.784119 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 -1.201080 -0.812828 0.209909 2 6 0 0.114142 -1.408367 -0.270574 3 6 0 1.252457 -0.797575 -0.004763 4 6 0 1.282468 0.688429 0.296379 5 6 0 0.032884 1.368023 -0.305252 6 6 0 -1.310266 0.723887 0.071863 7 1 0 -2.027304 -1.196275 -0.383816 8 1 0 -1.375995 -1.178691 1.215369 9 1 0 0.093405 -2.447100 -0.550507 10 1 0 2.186715 -1.326903 0.042314 11 1 0 1.567808 0.926152 1.314274 12 1 0 2.062506 1.106355 -0.341489 13 1 0 0.033535 2.442588 -0.184547 14 1 0 0.155165 1.105044 -1.352910 15 1 0 -1.706023 1.124247 0.997815 16 1 0 -2.013440 0.875173 -0.741879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7478271 4.4943919 2.5636829 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8536525023 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.701940217 A.U. after 13 cycles Convg = 0.3295D-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 -0.009339877 -0.018620744 0.022855990 2 6 0.007190224 -0.000972549 -0.024156145 3 6 0.006371482 0.000672556 -0.002954505 4 6 -0.011318786 0.012214621 0.010986805 5 6 -0.010674904 -0.015540928 0.000486908 6 6 0.004359088 0.001238234 -0.010998504 7 1 -0.005575443 -0.003756328 -0.005984511 8 1 0.001816065 0.006581395 -0.001238623 9 1 -0.000138276 0.001121287 0.000060114 10 1 -0.005572297 0.000322643 0.010557030 11 1 0.008423733 -0.006403669 -0.000084901 12 1 -0.003922118 0.004588322 -0.010811439 13 1 0.000054558 -0.000295509 -0.001399436 14 1 0.006941877 0.008225734 0.008649779 15 1 0.002105182 0.001667391 0.004842164 16 1 0.009279491 0.008957544 -0.000810727 ------------------------------------------------------------------- Cartesian Forces: Max 0.024156145 RMS 0.008497866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007949527 RMS 0.002726467 Search for a saddle point. Step number 11 out of a maximum of 100 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 --- 0.00002 0.00835 0.01179 0.01199 0.01423 Eigenvalues --- 0.02083 0.02861 0.03180 0.03645 0.04759 Eigenvalues --- 0.04870 0.05620 0.05836 0.06723 0.06970 Eigenvalues --- 0.07512 0.09834 0.10049 0.10240 0.11952 Eigenvalues --- 0.12503 0.13946 0.14731 0.15692 0.15990 Eigenvalues --- 0.17365 0.18889 0.20181 0.25116 0.27466 Eigenvalues --- 0.27851 0.29723 0.31576 0.31581 0.31583 Eigenvalues --- 0.31590 0.31616 0.31894 0.33041 0.37231 Eigenvalues --- 0.37235 0.436471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D10 D38 D50 D16 1 0.23957 -0.20632 0.20440 0.20419 -0.20161 D46 D43 D11 D41 D17 1 0.20060 0.19709 -0.19665 0.19339 -0.19194 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.06799 0.00767 -0.00135 0.00002 2 R2 0.02885 -0.00277 -0.00330 0.00835 3 R3 -0.01077 -0.00277 -0.00494 0.01179 4 R4 -0.00108 -0.00104 0.01295 0.01199 5 R5 0.07015 0.00125 0.00645 0.01423 6 R6 0.01067 -0.01028 -0.00726 0.02083 7 R7 -0.00494 -0.00184 -0.00748 0.02861 8 R8 0.01436 0.00517 0.00499 0.03180 9 R9 -0.00485 -0.00252 -0.01799 0.03645 10 R10 -0.12945 -0.00919 0.00244 0.04759 11 R11 -0.00104 -0.00133 -0.00214 0.04870 12 R12 0.03665 0.00201 0.00229 0.05620 13 R13 -0.00052 -0.00225 0.00336 0.05836 14 R14 0.16271 0.00187 0.00174 0.06723 15 R15 -0.00087 -0.00061 0.00018 0.06970 16 R16 -0.00131 -0.00458 0.00133 0.07512 17 R17 0.17462 0.00273 0.00008 0.09834 18 R18 -0.00105 0.00012 -0.00374 0.10049 19 R19 0.04662 -0.00333 0.00077 0.10240 20 A1 -0.04522 -0.01214 -0.00238 0.11952 21 A2 -0.06069 -0.01081 0.00134 0.12503 22 A3 0.00590 0.00670 -0.00002 0.13946 23 A4 0.12970 -0.10851 0.00078 0.14731 24 A5 0.10721 0.00482 0.00315 0.15692 25 A6 0.02342 0.00665 0.00109 0.15990 26 A7 -0.03240 0.00524 -0.00234 0.17365 27 A8 0.06452 0.02651 -0.00039 0.18889 28 A9 -0.13109 0.09490 0.00091 0.20181 29 A10 0.04550 -0.02126 -0.00223 0.25116 30 A11 -0.02269 0.00591 -0.00087 0.27466 31 A12 -0.01311 0.00679 -0.00338 0.27851 32 A13 -0.02459 -0.00966 0.00117 0.29723 33 A14 0.01027 0.00755 -0.00033 0.31576 34 A15 0.01469 0.00160 0.00009 0.31581 35 A16 0.02141 0.01606 0.00041 0.31583 36 A17 -0.10235 0.00451 -0.00008 0.31590 37 A18 -0.08645 -0.00392 -0.00073 0.31616 38 A19 0.12964 -0.01566 -0.00266 0.31894 39 A20 0.16240 0.00546 0.00286 0.33041 40 A21 -0.12763 -0.00710 -0.00004 0.37231 41 A22 0.04720 0.01110 0.00051 0.37235 42 A23 -0.00142 -0.01385 0.00265 0.43647 43 A24 -0.01738 -0.00458 0.000001000.00000 44 A25 0.00858 0.00128 0.000001000.00000 45 A26 -0.02439 0.01307 0.000001000.00000 46 A27 0.06210 0.00110 0.000001000.00000 47 A28 0.02606 -0.00231 0.000001000.00000 48 A29 -0.04125 -0.02117 0.000001000.00000 49 A30 -0.06739 -0.00914 0.000001000.00000 50 A31 0.00990 0.00828 0.000001000.00000 51 A32 -0.10730 -0.01076 0.000001000.00000 52 A33 0.00852 0.00408 0.000001000.00000 53 A34 -0.04118 0.08395 0.000001000.00000 54 A35 0.07548 0.01589 0.000001000.00000 55 A36 0.23796 -0.01269 0.000001000.00000 56 A37 -0.07288 -0.10399 0.000001000.00000 57 A38 0.01138 0.02597 0.000001000.00000 58 A39 -0.23700 -0.00581 0.000001000.00000 59 D1 -0.07357 0.12319 0.000001000.00000 60 D2 -0.04330 0.09539 0.000001000.00000 61 D3 -0.00918 0.11361 0.000001000.00000 62 D4 0.02109 0.08581 0.000001000.00000 63 D5 -0.07538 0.11793 0.000001000.00000 64 D6 -0.04511 0.09013 0.000001000.00000 65 D7 -0.09349 0.12151 0.000001000.00000 66 D8 -0.06322 0.09370 0.000001000.00000 67 D9 0.04079 -0.18815 0.000001000.00000 68 D10 0.01483 -0.20632 0.000001000.00000 69 D11 0.33475 -0.19665 0.000001000.00000 70 D12 0.06787 -0.17104 0.000001000.00000 71 D13 0.04191 -0.18921 0.000001000.00000 72 D14 0.36183 -0.17954 0.000001000.00000 73 D15 0.03047 -0.18344 0.000001000.00000 74 D16 0.00451 -0.20161 0.000001000.00000 75 D17 0.32442 -0.19194 0.000001000.00000 76 D18 0.02767 -0.00023 0.000001000.00000 77 D19 0.03974 -0.01669 0.000001000.00000 78 D20 -0.00304 0.02941 0.000001000.00000 79 D21 0.00903 0.01295 0.000001000.00000 80 D22 0.00666 -0.03813 0.000001000.00000 81 D23 0.11856 -0.04042 0.000001000.00000 82 D24 -0.14688 -0.04915 0.000001000.00000 83 D25 -0.00479 -0.02259 0.000001000.00000 84 D26 0.10711 -0.02488 0.000001000.00000 85 D27 -0.15834 -0.03361 0.000001000.00000 86 D28 -0.01515 -0.04212 0.000001000.00000 87 D29 -0.00563 -0.02564 0.000001000.00000 88 D30 -0.09500 -0.04488 0.000001000.00000 89 D31 -0.01455 -0.05076 0.000001000.00000 90 D32 -0.00503 -0.03428 0.000001000.00000 91 D33 -0.09440 -0.05351 0.000001000.00000 92 D34 -0.03009 -0.03856 0.000001000.00000 93 D35 -0.02057 -0.02208 0.000001000.00000 94 D36 -0.10994 -0.04132 0.000001000.00000 95 D37 -0.00258 0.15822 0.000001000.00000 96 D38 0.02643 0.20440 0.000001000.00000 97 D39 -0.07989 0.16191 0.000001000.00000 98 D40 -0.16379 0.15626 0.000001000.00000 99 D41 0.01312 0.19339 0.000001000.00000 100 D42 0.04213 0.23957 0.000001000.00000 101 D43 -0.06419 0.19709 0.000001000.00000 102 D44 -0.14809 0.19144 0.000001000.00000 103 D45 -0.02276 0.15442 0.000001000.00000 104 D46 0.00625 0.20060 0.000001000.00000 105 D47 -0.10007 0.15811 0.000001000.00000 106 D48 -0.18397 0.15246 0.000001000.00000 107 D49 0.03217 0.15801 0.000001000.00000 108 D50 0.06118 0.20419 0.000001000.00000 109 D51 -0.04514 0.16170 0.000001000.00000 110 D52 -0.12904 0.15605 0.000001000.00000 RFO step: Lambda0=1.360806258D-03 Lambda=-1.79719627D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.07120149 RMS(Int)= 0.00543782 Iteration 2 RMS(Cart)= 0.00440993 RMS(Int)= 0.00129788 Iteration 3 RMS(Cart)= 0.00002594 RMS(Int)= 0.00129752 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87545 -0.00098 0.00000 0.00360 0.00358 2.87903 R2 2.92296 0.00148 0.00000 0.01083 0.00933 2.93229 R3 2.05467 -0.00170 0.00000 -0.00849 -0.00544 2.04923 R4 2.04876 0.00015 0.00000 0.00061 0.00061 2.04937 R5 3.97075 0.00308 0.00000 0.06292 0.06158 4.03233 R6 2.49235 0.00154 0.00000 -0.01355 -0.01248 2.47987 R7 2.03333 -0.00076 0.00000 -0.00455 -0.00455 2.02878 R8 2.86578 0.00008 0.00000 0.00747 0.00889 2.87467 R9 2.03112 -0.00030 0.00000 -0.00430 -0.00430 2.02682 R10 2.91855 0.00055 0.00000 -0.02047 -0.01975 2.89880 R11 2.04758 0.00049 0.00000 0.00015 0.00015 2.04773 R12 2.06145 -0.00172 0.00000 -0.00259 -0.00097 2.06048 R13 2.90378 0.00388 0.00000 0.00443 0.00322 2.90699 R14 3.86778 0.00542 0.00000 0.09296 0.09196 3.95974 R15 2.04341 -0.00061 0.00000 0.00032 0.00032 2.04373 R16 2.05424 -0.00025 0.00000 -0.00497 -0.00497 2.04928 R17 3.96789 0.00471 0.00000 0.08489 0.08369 4.05158 R18 2.04780 -0.00037 0.00000 -0.00038 -0.00038 2.04742 R19 2.05235 -0.00189 0.00000 -0.00919 -0.00731 2.04504 A1 2.00609 0.00032 0.00000 -0.01883 -0.02188 1.98421 A2 1.92449 0.00065 0.00000 -0.00184 -0.00035 1.92414 A3 1.87572 -0.00135 0.00000 -0.01007 -0.01194 1.86378 A4 2.10081 0.00206 0.00000 -0.06315 -0.06468 2.03614 A5 1.82141 0.00315 0.00000 0.05556 0.05515 1.87656 A6 1.98958 -0.00418 0.00000 -0.03531 -0.03374 1.95584 A7 1.83881 0.00184 0.00000 0.01607 0.01670 1.85550 A8 1.31003 0.00434 0.00000 0.08591 0.08722 1.39724 A9 2.25081 -0.00331 0.00000 0.03576 0.03107 2.28188 A10 2.09568 0.00242 0.00000 0.01299 0.01252 2.10821 A11 2.03010 0.00019 0.00000 0.00138 0.00073 2.03083 A12 2.11313 -0.00152 0.00000 0.00005 0.00005 2.11318 A13 2.10702 0.00064 0.00000 0.00307 0.00304 2.11006 A14 2.13054 -0.00145 0.00000 -0.00174 -0.00233 2.12821 A15 2.04505 0.00086 0.00000 0.00035 -0.00026 2.04479 A16 1.91539 -0.00017 0.00000 0.02008 0.01700 1.93238 A17 1.98968 0.00021 0.00000 -0.01545 -0.01692 1.97276 A18 1.84777 0.00057 0.00000 0.01707 0.01469 1.86245 A19 2.07428 -0.00444 0.00000 -0.08012 -0.07991 1.99437 A20 1.75401 0.00399 0.00000 0.07332 0.07332 1.82733 A21 1.85142 0.00106 0.00000 0.00832 0.01059 1.86201 A22 2.01215 0.00094 0.00000 0.00905 0.00685 2.01900 A23 1.97502 -0.00105 0.00000 -0.02963 -0.02837 1.94665 A24 1.74972 0.00228 0.00000 0.04609 0.04421 1.79393 A25 2.52792 -0.00060 0.00000 -0.01408 -0.01626 2.51167 A26 1.97111 -0.00063 0.00000 -0.00803 -0.00767 1.96343 A27 1.80641 0.00197 0.00000 0.03973 0.03953 1.84594 A28 1.69958 0.00033 0.00000 0.00439 0.00451 1.70409 A29 1.41057 0.00173 0.00000 0.02200 0.02386 1.43443 A30 1.92615 -0.00320 0.00000 -0.04848 -0.04804 1.87810 A31 1.95700 -0.00024 0.00000 0.03078 0.03031 1.98731 A32 1.89291 0.00161 0.00000 -0.00871 -0.00867 1.88425 A33 1.82448 0.00214 0.00000 0.04102 0.04064 1.86512 A34 2.25053 -0.00143 0.00000 0.07047 0.06692 2.31745 A35 1.95418 0.00008 0.00000 0.00696 0.00719 1.96137 A36 1.90040 -0.00151 0.00000 -0.03444 -0.03504 1.86536 A37 1.98077 0.00130 0.00000 -0.07969 -0.07740 1.90337 A38 1.31158 0.00366 0.00000 0.07652 0.07765 1.38923 A39 1.93083 -0.00199 0.00000 -0.03429 -0.03453 1.89630 D1 0.71502 -0.00581 0.00000 0.00295 0.00277 0.71779 D2 -2.73835 -0.00239 0.00000 0.05216 0.05252 -2.68584 D3 2.76748 -0.00107 0.00000 0.06061 0.05881 2.82628 D4 -0.68590 0.00234 0.00000 0.10982 0.10855 -0.57735 D5 -1.52010 0.00069 0.00000 0.07315 0.07180 -1.44830 D6 1.30971 0.00411 0.00000 0.12236 0.12155 1.43126 D7 1.29906 -0.00729 0.00000 -0.02183 -0.02281 1.27625 D8 -2.15431 -0.00387 0.00000 0.02738 0.02693 -2.12738 D9 -0.17043 0.00434 0.00000 -0.09256 -0.09301 -0.26344 D10 -2.33730 0.00325 0.00000 -0.11609 -0.11694 -2.45424 D11 1.88555 0.00368 0.00000 -0.09356 -0.09363 1.79192 D12 -2.28031 0.00115 0.00000 -0.11802 -0.11811 -2.39842 D13 1.83600 0.00006 0.00000 -0.14155 -0.14203 1.69397 D14 -0.22433 0.00049 0.00000 -0.11902 -0.11873 -0.34306 D15 2.00616 -0.00094 0.00000 -0.15380 -0.15419 1.85197 D16 -0.16071 -0.00202 0.00000 -0.17733 -0.17811 -0.33883 D17 -2.22104 -0.00159 0.00000 -0.15480 -0.15481 -2.37586 D18 -0.40023 0.00285 0.00000 0.05959 0.05849 -0.34174 D19 2.70380 0.00479 0.00000 0.11398 0.11372 2.81752 D20 3.06818 -0.00108 0.00000 0.00761 0.00612 3.07430 D21 -0.11098 0.00085 0.00000 0.06200 0.06135 -0.04963 D22 -0.39877 0.00035 0.00000 -0.04167 -0.04099 -0.43975 D23 1.97717 -0.00615 0.00000 -0.15421 -0.15386 1.82331 D24 -2.27768 -0.00439 0.00000 -0.14149 -0.14087 -2.41855 D25 2.77861 -0.00144 0.00000 -0.09343 -0.09361 2.68499 D26 -1.12865 -0.00795 0.00000 -0.20597 -0.20649 -1.33513 D27 0.89969 -0.00619 0.00000 -0.19325 -0.19350 0.70620 D28 0.90804 -0.00190 0.00000 -0.06560 -0.06542 0.84262 D29 -3.06894 -0.00297 0.00000 -0.09886 -0.09828 3.11597 D30 -1.01799 -0.00585 0.00000 -0.14157 -0.14168 -1.15967 D31 -1.42572 0.00252 0.00000 0.01787 0.01683 -1.40889 D32 0.88048 0.00145 0.00000 -0.01538 -0.01602 0.86445 D33 2.93144 -0.00143 0.00000 -0.05809 -0.05943 2.87201 D34 2.84922 0.00049 0.00000 -0.00628 -0.00563 2.84359 D35 -1.12777 -0.00058 0.00000 -0.03953 -0.03848 -1.16625 D36 0.92319 -0.00346 0.00000 -0.08224 -0.08188 0.84130 D37 -0.60281 -0.00104 0.00000 0.12586 0.12533 -0.47748 D38 -1.11416 0.00064 0.00000 0.17307 0.17590 -0.93826 D39 1.52954 0.00093 0.00000 0.14214 0.14229 1.67182 D40 -2.61305 -0.00259 0.00000 0.07929 0.08034 -2.53271 D41 -0.33741 -0.00253 0.00000 0.11553 0.11351 -0.22390 D42 -0.84876 -0.00085 0.00000 0.16274 0.16408 -0.68468 D43 1.79494 -0.00055 0.00000 0.13181 0.13046 1.92540 D44 -2.34765 -0.00407 0.00000 0.06896 0.06852 -2.27913 D45 -2.91085 0.00022 0.00000 0.16920 0.16810 -2.74275 D46 2.86099 0.00190 0.00000 0.21642 0.21867 3.07966 D47 -0.77850 0.00220 0.00000 0.18549 0.18506 -0.59344 D48 1.36210 -0.00132 0.00000 0.12264 0.12311 1.48521 D49 1.28932 0.00317 0.00000 0.20690 0.20557 1.49489 D50 0.77798 0.00485 0.00000 0.25411 0.25614 1.03411 D51 -2.86151 0.00515 0.00000 0.22318 0.22252 -2.63899 D52 -0.72091 0.00163 0.00000 0.16033 0.16057 -0.56034 Item Value Threshold Converged? Maximum Force 0.007950 0.000450 NO RMS Force 0.002726 0.000300 NO Maximum Displacement 0.258781 0.001800 NO RMS Displacement 0.072638 0.001200 NO Predicted change in Energy=-1.019675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584599 0.022478 0.224745 2 6 0 -0.876192 0.410384 0.033092 3 6 0 -1.213808 1.653420 -0.217878 4 6 0 -0.266500 2.799933 0.101808 5 6 0 0.700201 2.407630 1.226387 6 6 0 1.396661 1.045896 1.061967 7 1 0 0.655524 -0.937394 0.724295 8 1 0 1.003935 -0.117771 -0.765500 9 1 0 -1.565393 -0.395607 -0.134133 10 1 0 -2.166763 1.908598 -0.638734 11 1 0 0.216163 3.208930 -0.777950 12 1 0 -0.874197 3.599791 0.525853 13 1 0 1.396945 3.204804 1.447050 14 1 0 0.042399 2.300725 2.081873 15 1 0 2.380042 1.136672 0.616343 16 1 0 1.503507 0.625892 2.053589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523519 0.000000 3 C 2.467824 1.312292 0.000000 4 C 2.907532 2.467061 1.521211 0.000000 5 C 2.589518 2.810331 2.513596 1.533978 0.000000 6 C 1.551700 2.574553 2.970125 2.600895 1.538314 7 H 1.084406 2.154164 3.330828 3.899389 3.382792 8 H 1.084480 2.109875 2.890569 3.298368 3.230715 9 H 2.219471 1.073584 2.080657 3.457494 3.852540 10 H 3.445728 2.088438 1.072548 2.225731 3.456471 11 H 3.360747 3.111734 2.185889 1.083613 2.212180 12 H 3.875038 3.227249 2.111121 1.090358 2.095405 13 H 3.504445 3.869782 3.463352 2.177302 1.081495 14 H 2.988866 2.935081 2.699244 2.065256 1.084431 15 H 2.149045 3.386847 3.725414 3.167865 2.193023 16 H 2.133817 3.129188 3.687707 3.415967 2.122300 6 7 8 9 10 6 C 0.000000 7 H 2.144003 0.000000 8 H 2.201816 1.735702 0.000000 9 H 3.504618 2.441906 2.660312 0.000000 10 H 4.041613 4.233536 3.765046 2.434262 0.000000 11 H 3.075319 4.431905 3.418725 4.071993 2.718194 12 H 3.459277 4.792231 4.360647 4.108106 2.426340 13 H 2.192982 4.269647 4.011152 4.923265 4.327893 14 H 2.109225 3.564317 3.857617 3.842640 3.526452 15 H 1.083447 2.699512 2.318791 4.298552 4.779594 16 H 1.082190 2.220351 2.958019 3.904834 4.729146 11 12 13 14 15 11 H 0.000000 12 H 1.744006 0.000000 13 H 2.518906 2.482479 0.000000 14 H 3.005598 2.224616 1.747900 0.000000 15 H 3.304645 4.082304 2.435923 2.994557 0.000000 16 H 4.043137 4.102625 2.651421 2.222769 1.759229 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 -1.271096 -0.721055 0.223478 2 6 0 -0.006552 -1.424658 -0.252951 3 6 0 1.176962 -0.903823 -0.029042 4 6 0 1.331049 0.573997 0.297134 5 6 0 0.157607 1.380801 -0.273120 6 6 0 -1.243495 0.816855 0.018921 7 1 0 -2.136255 -1.105245 -0.305515 8 1 0 -1.406263 -0.991075 1.265071 9 1 0 -0.113678 -2.452665 -0.543310 10 1 0 2.073898 -1.489502 -0.082379 11 1 0 1.529985 0.758076 1.346303 12 1 0 2.203263 0.927331 -0.253574 13 1 0 0.240739 2.430587 -0.026809 14 1 0 0.297181 1.283086 -1.344083 15 1 0 -1.701001 1.277505 0.886301 16 1 0 -1.854716 1.029197 -0.848520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6884144 4.5246323 2.5481196 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.5750394962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.711423099 A.U. after 12 cycles Convg = 0.6168D-08 -V/T = 2.0012 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 -0.010456381 -0.006472259 0.013928336 2 6 0.008841194 -0.008743578 -0.018075345 3 6 0.005015731 0.009235163 0.003332438 4 6 -0.009867035 0.008070635 -0.001219256 5 6 -0.010519272 -0.005009619 0.006246297 6 6 0.005189390 -0.002610594 -0.005617621 7 1 -0.001561672 -0.001426385 -0.002211870 8 1 0.001998288 0.003446966 -0.000032118 9 1 -0.001547851 -0.000162311 0.000118616 10 1 -0.004195089 -0.000136639 0.006482474 11 1 0.003560043 -0.003864730 -0.001889246 12 1 0.000439475 0.001831670 -0.006669804 13 1 0.002654435 -0.000816121 -0.002055267 14 1 0.003549865 0.002427274 0.004808998 15 1 0.000807205 0.003513272 0.002581872 16 1 0.006091675 0.000717257 0.000271494 ------------------------------------------------------------------- Cartesian Forces: Max 0.018075345 RMS 0.005826673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007705680 RMS 0.002018729 Search for a saddle point. Step number 12 out of a maximum of 100 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 --- -0.00081 0.00809 0.01139 0.01265 0.01386 Eigenvalues --- 0.02106 0.02697 0.03342 0.03673 0.04699 Eigenvalues --- 0.04952 0.05420 0.05820 0.06818 0.07012 Eigenvalues --- 0.07529 0.09635 0.10210 0.10291 0.11793 Eigenvalues --- 0.12392 0.14002 0.14810 0.15733 0.15979 Eigenvalues --- 0.17465 0.19325 0.20208 0.25241 0.27434 Eigenvalues --- 0.27890 0.29832 0.31576 0.31582 0.31583 Eigenvalues --- 0.31590 0.31615 0.31708 0.33083 0.37231 Eigenvalues --- 0.37236 0.437591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D38 D46 D50 D16 1 0.24010 0.22227 0.21880 0.21033 -0.20226 D15 D10 D9 D13 D17 1 -0.20005 -0.19636 -0.19415 -0.19244 -0.19199 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.07674 0.00281 -0.00038 -0.00081 2 R2 0.02514 -0.00893 -0.00479 0.00809 3 R3 -0.00921 -0.00009 -0.00181 0.01139 4 R4 -0.00056 -0.00036 0.00929 0.01265 5 R5 0.07167 -0.01608 -0.00090 0.01386 6 R6 -0.00195 0.00518 -0.00438 0.02106 7 R7 -0.00526 0.00134 -0.00371 0.02697 8 R8 0.00818 -0.00215 -0.00299 0.03342 9 R9 -0.00522 0.00072 -0.00763 0.03673 10 R10 -0.10004 0.01761 0.00151 0.04699 11 R11 -0.00053 0.00248 0.00115 0.04952 12 R12 0.02208 -0.00096 0.00197 0.05420 13 R13 0.00519 0.00560 0.00134 0.05820 14 R14 0.16959 -0.00189 0.00026 0.06818 15 R15 -0.00045 0.00083 -0.00170 0.07012 16 R16 -0.00056 -0.00095 -0.00134 0.07529 17 R17 0.19062 -0.00982 0.00174 0.09635 18 R18 -0.00052 0.00044 -0.00320 0.10210 19 R19 0.06757 0.00276 -0.00204 0.10291 20 A1 -0.05379 -0.01080 -0.00064 0.11793 21 A2 -0.07687 0.00322 -0.00163 0.12392 22 A3 0.02739 0.00163 0.00088 0.14002 23 A4 0.11089 -0.09955 0.00488 0.14810 24 A5 0.12392 -0.00136 -0.00532 0.15733 25 A6 0.01815 -0.00008 0.00131 0.15979 26 A7 -0.04293 0.00882 -0.00080 0.17465 27 A8 0.05638 0.02350 -0.00103 0.19325 28 A9 -0.11634 0.08115 -0.00256 0.20208 29 A10 0.05467 -0.01807 0.00024 0.25241 30 A11 -0.02914 0.01647 -0.00193 0.27434 31 A12 -0.01607 0.00803 -0.00459 0.27890 32 A13 -0.04027 -0.00393 0.00165 0.29832 33 A14 0.01929 0.00134 0.00002 0.31576 34 A15 0.02079 0.00371 0.00025 0.31582 35 A16 0.04684 -0.00612 0.00025 0.31583 36 A17 -0.11325 0.00262 0.00057 0.31590 37 A18 -0.06561 0.00026 0.00311 0.31615 38 A19 0.11050 0.01323 -0.00329 0.31708 39 A20 0.16480 -0.01126 0.00300 0.33083 40 A21 -0.14301 -0.00050 0.00003 0.37231 41 A22 0.01947 0.00359 0.00165 0.37236 42 A23 0.04397 -0.00430 0.00878 0.43759 43 A24 -0.04799 -0.00972 0.000001000.00000 44 A25 -0.02058 0.00050 0.000001000.00000 45 A26 -0.02480 0.00655 0.000001000.00000 46 A27 0.08555 -0.00297 0.000001000.00000 47 A28 0.05083 0.00026 0.000001000.00000 48 A29 -0.04521 -0.01459 0.000001000.00000 49 A30 -0.08589 0.00565 0.000001000.00000 50 A31 0.02915 0.00014 0.000001000.00000 51 A32 -0.02590 -0.00330 0.000001000.00000 52 A33 0.00082 -0.00721 0.000001000.00000 53 A34 -0.02648 0.07831 0.000001000.00000 54 A35 0.03030 0.00357 0.000001000.00000 55 A36 0.23141 0.01030 0.000001000.00000 56 A37 -0.00881 -0.09563 0.000001000.00000 57 A38 -0.00989 0.02019 0.000001000.00000 58 A39 -0.28408 -0.00420 0.000001000.00000 59 D1 -0.05461 0.09283 0.000001000.00000 60 D2 -0.01849 0.12092 0.000001000.00000 61 D3 0.01219 0.08595 0.000001000.00000 62 D4 0.04831 0.11404 0.000001000.00000 63 D5 -0.06231 0.09887 0.000001000.00000 64 D6 -0.02619 0.12696 0.000001000.00000 65 D7 -0.05579 0.09243 0.000001000.00000 66 D8 -0.01967 0.12052 0.000001000.00000 67 D9 0.01965 -0.19415 0.000001000.00000 68 D10 -0.02067 -0.19636 0.000001000.00000 69 D11 0.32291 -0.18609 0.000001000.00000 70 D12 0.06331 -0.19023 0.000001000.00000 71 D13 0.02300 -0.19244 0.000001000.00000 72 D14 0.36658 -0.18217 0.000001000.00000 73 D15 0.02975 -0.20005 0.000001000.00000 74 D16 -0.01057 -0.20226 0.000001000.00000 75 D17 0.33302 -0.19199 0.000001000.00000 76 D18 0.02270 0.06908 0.000001000.00000 77 D19 0.03583 -0.00894 0.000001000.00000 78 D20 -0.01389 0.03866 0.000001000.00000 79 D21 -0.00076 -0.03936 0.000001000.00000 80 D22 0.00125 -0.10518 0.000001000.00000 81 D23 0.09828 -0.09007 0.000001000.00000 82 D24 -0.18003 -0.08908 0.000001000.00000 83 D25 -0.01125 -0.03079 0.000001000.00000 84 D26 0.08578 -0.01568 0.000001000.00000 85 D27 -0.19253 -0.01468 0.000001000.00000 86 D28 -0.03461 -0.01144 0.000001000.00000 87 D29 -0.01004 -0.00282 0.000001000.00000 88 D30 -0.11651 -0.00340 0.000001000.00000 89 D31 -0.01299 -0.02092 0.000001000.00000 90 D32 0.01159 -0.01229 0.000001000.00000 91 D33 -0.09488 -0.01287 0.000001000.00000 92 D34 -0.00098 -0.02001 0.000001000.00000 93 D35 0.02359 -0.01138 0.000001000.00000 94 D36 -0.08287 -0.01196 0.000001000.00000 95 D37 0.04015 0.15687 0.000001000.00000 96 D38 0.06312 0.22227 0.000001000.00000 97 D39 0.05226 0.15540 0.000001000.00000 98 D40 -0.13028 0.15890 0.000001000.00000 99 D41 0.01413 0.17470 0.000001000.00000 100 D42 0.03710 0.24010 0.000001000.00000 101 D43 0.02625 0.17322 0.000001000.00000 102 D44 -0.15629 0.17673 0.000001000.00000 103 D45 -0.01800 0.15340 0.000001000.00000 104 D46 0.00497 0.21880 0.000001000.00000 105 D47 -0.00588 0.15192 0.000001000.00000 106 D48 -0.18842 0.15543 0.000001000.00000 107 D49 0.04643 0.14493 0.000001000.00000 108 D50 0.06939 0.21033 0.000001000.00000 109 D51 0.05854 0.14346 0.000001000.00000 110 D52 -0.12400 0.14696 0.000001000.00000 RFO step: Lambda0=1.519725629D-04 Lambda=-9.12077876D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05903260 RMS(Int)= 0.00291091 Iteration 2 RMS(Cart)= 0.00300672 RMS(Int)= 0.00091819 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00091818 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091818 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87903 -0.00276 0.00000 -0.00782 -0.00754 2.87149 R2 2.93229 0.00065 0.00000 0.00429 0.00471 2.93699 R3 2.04923 -0.00023 0.00000 -0.00212 -0.00135 2.04788 R4 2.04937 0.00036 0.00000 0.00177 0.00177 2.05114 R5 4.03233 0.00137 0.00000 0.03148 0.03103 4.06336 R6 2.47987 0.00771 0.00000 0.01692 0.01682 2.49669 R7 2.02878 0.00110 0.00000 0.00322 0.00322 2.03200 R8 2.87467 -0.00296 0.00000 -0.01061 -0.01103 2.86365 R9 2.02682 0.00115 0.00000 0.00306 0.00306 2.02988 R10 2.89880 0.00493 0.00000 0.03051 0.02987 2.92866 R11 2.04773 0.00166 0.00000 0.00702 0.00702 2.05475 R12 2.06048 -0.00276 0.00000 -0.00883 -0.00863 2.05185 R13 2.90699 0.00544 0.00000 0.01909 0.01919 2.92619 R14 3.95974 0.00340 0.00000 0.06982 0.06994 4.02968 R15 2.04373 0.00069 0.00000 0.00407 0.00407 2.04780 R16 2.04928 0.00140 0.00000 0.00365 0.00365 2.05292 R17 4.05158 0.00188 0.00000 0.04911 0.04909 4.10067 R18 2.04742 -0.00003 0.00000 0.00051 0.00051 2.04793 R19 2.04504 0.00081 0.00000 0.00395 0.00418 2.04922 A1 1.98421 0.00124 0.00000 -0.00601 -0.00760 1.97661 A2 1.92414 0.00059 0.00000 0.01156 0.01203 1.93617 A3 1.86378 -0.00090 0.00000 -0.00942 -0.00992 1.85386 A4 2.03614 0.00240 0.00000 -0.00566 -0.00709 2.02904 A5 1.87656 0.00104 0.00000 0.03315 0.03284 1.90940 A6 1.95584 -0.00301 0.00000 -0.03425 -0.03378 1.92206 A7 1.85550 0.00105 0.00000 0.00578 0.00618 1.86168 A8 1.39724 0.00095 0.00000 0.04425 0.04391 1.44115 A9 2.28188 -0.00279 0.00000 -0.01576 -0.01626 2.26562 A10 2.10821 0.00057 0.00000 0.02253 0.01781 2.12601 A11 2.03083 0.00144 0.00000 0.01223 0.01031 2.04114 A12 2.11318 -0.00126 0.00000 -0.00187 -0.00408 2.10910 A13 2.11006 0.00201 0.00000 0.01437 0.01179 2.12185 A14 2.12821 -0.00200 0.00000 -0.01297 -0.01169 2.11651 A15 2.04479 -0.00001 0.00000 -0.00134 -0.00004 2.04475 A16 1.93238 -0.00236 0.00000 -0.02049 -0.02295 1.90944 A17 1.97276 -0.00075 0.00000 -0.02281 -0.02352 1.94924 A18 1.86245 0.00174 0.00000 0.02431 0.02575 1.88820 A19 1.99437 0.00053 0.00000 -0.01833 -0.01918 1.97519 A20 1.82733 0.00075 0.00000 0.03406 0.03473 1.86205 A21 1.86201 0.00048 0.00000 0.01339 0.01341 1.87542 A22 2.01900 0.00127 0.00000 -0.00397 -0.00573 2.01326 A23 1.94665 -0.00004 0.00000 -0.01517 -0.01577 1.93088 A24 1.79393 0.00114 0.00000 0.03830 0.03836 1.83229 A25 2.51167 0.00020 0.00000 -0.00957 -0.01251 2.49916 A26 1.96343 -0.00214 0.00000 -0.03383 -0.03414 1.92929 A27 1.84594 0.00052 0.00000 0.03074 0.03074 1.87668 A28 1.70409 0.00110 0.00000 0.00498 0.00411 1.70820 A29 1.43443 0.00164 0.00000 0.04256 0.04308 1.47752 A30 1.87810 -0.00050 0.00000 -0.00557 -0.00513 1.87298 A31 1.98731 -0.00088 0.00000 0.01841 0.01824 2.00555 A32 1.88425 0.00233 0.00000 0.00134 0.00172 1.88597 A33 1.86512 0.00015 0.00000 0.01749 0.01687 1.88199 A34 2.31745 -0.00072 0.00000 0.04063 0.03891 2.35636 A35 1.96137 -0.00169 0.00000 -0.02801 -0.02763 1.93374 A36 1.86536 0.00138 0.00000 0.01488 0.01391 1.87926 A37 1.90337 0.00213 0.00000 -0.02430 -0.02349 1.87988 A38 1.38923 0.00055 0.00000 0.03523 0.03456 1.42379 A39 1.89630 -0.00130 0.00000 -0.02386 -0.02391 1.87239 D1 0.71779 -0.00389 0.00000 -0.07375 -0.07380 0.64400 D2 -2.68584 -0.00099 0.00000 0.06209 0.06293 -2.62291 D3 2.82628 -0.00125 0.00000 -0.02662 -0.02739 2.79890 D4 -0.57735 0.00164 0.00000 0.10922 0.10934 -0.46801 D5 -1.44830 -0.00020 0.00000 -0.01913 -0.01951 -1.46781 D6 1.43126 0.00269 0.00000 0.11672 0.11721 1.54847 D7 1.27625 -0.00352 0.00000 -0.08231 -0.08251 1.19374 D8 -2.12738 -0.00062 0.00000 0.05353 0.05422 -2.07316 D9 -0.26344 0.00148 0.00000 -0.04195 -0.04172 -0.30516 D10 -2.45424 0.00250 0.00000 -0.01955 -0.01988 -2.47412 D11 1.79192 0.00277 0.00000 -0.00144 -0.00154 1.79038 D12 -2.39842 -0.00083 0.00000 -0.07656 -0.07628 -2.47470 D13 1.69397 0.00020 0.00000 -0.05416 -0.05445 1.63952 D14 -0.34306 0.00046 0.00000 -0.03605 -0.03610 -0.37916 D15 1.85197 -0.00108 0.00000 -0.08480 -0.08429 1.76767 D16 -0.33883 -0.00005 0.00000 -0.06239 -0.06246 -0.40129 D17 -2.37586 0.00022 0.00000 -0.04428 -0.04412 -2.41997 D18 -0.34174 0.00431 0.00000 0.16686 0.16753 -0.17421 D19 2.81752 0.00434 0.00000 0.16275 0.16330 2.98081 D20 3.07430 0.00086 0.00000 0.02224 0.02321 3.09751 D21 -0.04963 0.00089 0.00000 0.01813 0.01898 -0.03065 D22 -0.43975 -0.00180 0.00000 -0.13846 -0.13798 -0.57773 D23 1.82331 -0.00375 0.00000 -0.20066 -0.20047 1.62284 D24 -2.41855 -0.00247 0.00000 -0.18164 -0.18130 -2.59985 D25 2.68499 -0.00185 0.00000 -0.13466 -0.13404 2.55096 D26 -1.33513 -0.00379 0.00000 -0.19686 -0.19653 -1.53166 D27 0.70620 -0.00252 0.00000 -0.17785 -0.17736 0.52884 D28 0.84262 -0.00038 0.00000 0.00857 0.00828 0.85090 D29 3.11597 -0.00234 0.00000 -0.05857 -0.05918 3.05678 D30 -1.15967 -0.00233 0.00000 -0.05090 -0.05150 -1.21117 D31 -1.40889 0.00229 0.00000 0.07403 0.07415 -1.33474 D32 0.86445 0.00034 0.00000 0.00688 0.00669 0.87114 D33 2.87201 0.00035 0.00000 0.01456 0.01437 2.88637 D34 2.84359 0.00096 0.00000 0.04569 0.04602 2.88961 D35 -1.16625 -0.00100 0.00000 -0.02146 -0.02144 -1.18769 D36 0.84130 -0.00099 0.00000 -0.01378 -0.01376 0.82754 D37 -0.47748 -0.00067 0.00000 0.06443 0.06353 -0.41396 D38 -0.93826 0.00056 0.00000 0.09885 0.09953 -0.83873 D39 1.67182 0.00043 0.00000 0.05826 0.05777 1.72959 D40 -2.53271 -0.00126 0.00000 0.02240 0.02171 -2.51100 D41 -0.22390 -0.00203 0.00000 0.01448 0.01433 -0.20957 D42 -0.68468 -0.00080 0.00000 0.04890 0.05033 -0.63435 D43 1.92540 -0.00093 0.00000 0.00832 0.00857 1.93397 D44 -2.27913 -0.00262 0.00000 -0.02754 -0.02748 -2.30661 D45 -2.74275 0.00028 0.00000 0.12305 0.12210 -2.62065 D46 3.07966 0.00150 0.00000 0.15747 0.15810 -3.04543 D47 -0.59344 0.00137 0.00000 0.11689 0.11634 -0.47711 D48 1.48521 -0.00032 0.00000 0.08103 0.08028 1.56549 D49 1.49489 0.00170 0.00000 0.12893 0.12829 1.62318 D50 1.03411 0.00293 0.00000 0.16335 0.16429 1.19840 D51 -2.63899 0.00280 0.00000 0.12277 0.12253 -2.51647 D52 -0.56034 0.00111 0.00000 0.08691 0.08647 -0.47387 Item Value Threshold Converged? Maximum Force 0.007706 0.000450 NO RMS Force 0.002019 0.000300 NO Maximum Displacement 0.298568 0.001800 NO RMS Displacement 0.058934 0.001200 NO Predicted change in Energy=-6.052362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597295 0.015606 0.203233 2 6 0 -0.855978 0.396043 -0.025315 3 6 0 -1.231247 1.653865 -0.175668 4 6 0 -0.279809 2.802929 0.090382 5 6 0 0.686695 2.415826 1.238357 6 6 0 1.364138 1.030702 1.096004 7 1 0 0.674789 -0.974830 0.636151 8 1 0 1.054917 -0.037555 -0.779563 9 1 0 -1.552192 -0.409013 -0.178320 10 1 0 -2.230095 1.905008 -0.480739 11 1 0 0.234783 3.116236 -0.814781 12 1 0 -0.860967 3.649149 0.444098 13 1 0 1.430667 3.189336 1.388299 14 1 0 0.066498 2.386600 2.129805 15 1 0 2.368703 1.132354 0.702359 16 1 0 1.448926 0.602121 2.088504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519529 0.000000 3 C 2.484155 1.321192 0.000000 4 C 2.924246 2.477590 1.515376 0.000000 5 C 2.615440 2.838350 2.501710 1.549782 0.000000 6 C 1.554190 2.566917 2.956604 2.618134 1.548471 7 H 1.083691 2.158721 3.346948 3.934537 3.443739 8 H 1.085418 2.099623 2.907256 3.256785 3.197916 9 H 2.224001 1.075286 2.087697 3.465218 3.872894 10 H 3.468687 2.091072 1.074168 2.221723 3.424016 11 H 3.283546 3.035204 2.167081 1.087329 2.215891 12 H 3.922649 3.286802 2.121880 1.085794 2.132414 13 H 3.488761 3.876795 3.448109 2.181657 1.083649 14 H 3.100813 3.075357 2.745223 2.110096 1.086360 15 H 2.152705 3.386773 3.741998 3.190604 2.182600 16 H 2.150238 3.134211 3.662782 3.438687 2.143192 6 7 8 9 10 6 C 0.000000 7 H 2.169982 0.000000 8 H 2.180492 1.739893 0.000000 9 H 3.493088 2.437817 2.701202 0.000000 10 H 4.021074 4.240195 3.828074 2.430166 0.000000 11 H 3.045652 4.362984 3.258874 4.003217 2.766637 12 H 3.497476 4.876126 4.331252 4.163397 2.402470 13 H 2.179349 4.298529 3.905591 4.929489 4.306272 14 H 2.142679 3.728302 3.913812 3.970271 3.510158 15 H 1.083716 2.704432 2.300177 4.304047 4.810993 16 H 1.084401 2.279340 2.964834 3.894559 4.672656 11 12 13 14 15 11 H 0.000000 12 H 1.751981 0.000000 13 H 2.507797 2.520819 0.000000 14 H 3.038301 2.301266 1.747905 0.000000 15 H 3.284984 4.102648 2.362541 2.985110 0.000000 16 H 4.027900 4.162217 2.680354 2.257693 1.746005 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 -1.366992 -0.548885 0.231350 2 6 0 -0.207130 -1.424954 -0.211587 3 6 0 1.048980 -1.038597 -0.075710 4 6 0 1.404252 0.380392 0.320038 5 6 0 0.353578 1.356914 -0.266744 6 6 0 -1.124571 0.965010 -0.023333 7 1 0 -2.288112 -0.852294 -0.252247 8 1 0 -1.497593 -0.732773 1.293075 9 1 0 -0.445209 -2.423418 -0.531945 10 1 0 1.863109 -1.716363 -0.253657 11 1 0 1.525909 0.478875 1.396042 12 1 0 2.355113 0.632422 -0.139628 13 1 0 0.539896 2.368414 0.074503 14 1 0 0.523802 1.341129 -1.339570 15 1 0 -1.536003 1.516605 0.813868 16 1 0 -1.689625 1.248123 -0.904518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6519167 4.4991589 2.5330559 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.8572216369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.717465184 A.U. after 13 cycles Convg = 0.3251D-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 -0.008037007 0.001529866 0.000953158 2 6 0.000228434 0.002235296 -0.005991381 3 6 0.003178021 -0.004079112 0.001105650 4 6 -0.001895607 -0.000924057 0.002964391 5 6 -0.006127128 0.000404689 0.002533451 6 6 0.004503093 -0.001961117 -0.001257160 7 1 -0.001376356 0.000204891 -0.000305382 8 1 0.002777762 0.000507268 0.000269585 9 1 -0.000282736 0.001025749 -0.000446163 10 1 -0.001282035 -0.001594570 0.002974405 11 1 0.002271873 -0.002710965 0.001457509 12 1 0.000909847 0.001959354 -0.003740454 13 1 0.000706168 -0.000707294 -0.000981753 14 1 0.002176278 0.000852656 0.000029200 15 1 0.000110714 0.002125069 0.000932813 16 1 0.002138680 0.001132275 -0.000497868 ------------------------------------------------------------------- Cartesian Forces: Max 0.008037007 RMS 0.002485266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006280572 RMS 0.001159870 Search for a saddle point. Step number 13 out of a maximum of 100 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 --- -0.00052 0.00760 0.01056 0.01195 0.01372 Eigenvalues --- 0.02079 0.02665 0.03470 0.03725 0.04608 Eigenvalues --- 0.05039 0.05390 0.05785 0.06785 0.07072 Eigenvalues --- 0.07589 0.09226 0.10192 0.10293 0.11683 Eigenvalues --- 0.12202 0.14121 0.14784 0.15902 0.15986 Eigenvalues --- 0.17536 0.19578 0.20266 0.25330 0.27494 Eigenvalues --- 0.28003 0.29901 0.31576 0.31582 0.31583 Eigenvalues --- 0.31592 0.31622 0.31844 0.33104 0.37231 Eigenvalues --- 0.37238 0.438901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D46 D38 D50 D42 D9 1 0.24232 0.23719 0.23114 0.22893 -0.19654 D10 D11 D15 D16 D17 1 -0.19635 -0.19348 -0.19143 -0.19124 -0.18838 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03628 -0.00465 0.00050 -0.00052 2 R2 0.03827 -0.00140 -0.00436 0.00760 3 R3 -0.06220 0.00058 -0.00337 0.01056 4 R4 -0.00085 0.00173 -0.00270 0.01195 5 R5 0.07506 -0.00353 0.00056 0.01372 6 R6 -0.01115 -0.00731 -0.00224 0.02079 7 R7 -0.00405 -0.00017 0.00025 0.02665 8 R8 0.00349 -0.00112 -0.00086 0.03470 9 R9 -0.00399 0.00053 0.00174 0.03725 10 R10 -0.08379 0.00363 0.00036 0.04608 11 R11 -0.00096 -0.00002 -0.00010 0.05039 12 R12 0.01551 -0.00076 -0.00023 0.05390 13 R13 0.02953 0.00620 0.00006 0.05785 14 R14 0.12310 0.00724 -0.00033 0.06785 15 R15 -0.00076 0.00118 0.00092 0.07072 16 R16 -0.00091 -0.00478 0.00030 0.07589 17 R17 0.14926 -0.00403 -0.00149 0.09226 18 R18 -0.00076 0.00004 -0.00188 0.10192 19 R19 0.03452 0.00046 -0.00120 0.10293 20 A1 -0.05863 -0.00493 -0.00104 0.11683 21 A2 -0.06092 -0.00292 -0.00143 0.12202 22 A3 0.03505 0.01057 0.00074 0.14121 23 A4 0.07787 -0.09710 -0.00107 0.14784 24 A5 0.11664 -0.00233 0.00198 0.15902 25 A6 0.01626 -0.00737 0.00221 0.15986 26 A7 -0.05167 0.00798 -0.00288 0.17536 27 A8 0.06692 0.02800 0.00265 0.19578 28 A9 -0.09689 0.06687 -0.00319 0.20266 29 A10 0.04998 -0.02816 -0.00164 0.25330 30 A11 -0.01872 0.02174 0.00073 0.27494 31 A12 -0.02604 0.00549 -0.00244 0.28003 32 A13 -0.00178 -0.00928 0.00042 0.29901 33 A14 -0.00090 -0.00479 0.00008 0.31576 34 A15 0.00254 0.01515 -0.00004 0.31582 35 A16 -0.00214 0.00260 0.00029 0.31583 36 A17 0.01258 -0.00430 -0.00092 0.31592 37 A18 -0.00316 0.01357 -0.00086 0.31622 38 A19 -0.17722 -0.01343 0.00106 0.31844 39 A20 0.12959 0.00323 0.00054 0.33104 40 A21 0.05395 -0.00005 0.00085 0.37231 41 A22 0.03315 -0.00928 -0.00092 0.37238 42 A23 0.05487 0.00045 -0.00627 0.43890 43 A24 0.01296 -0.00392 0.000001000.00000 44 A25 0.00571 -0.00958 0.000001000.00000 45 A26 -0.05487 0.00210 0.000001000.00000 46 A27 0.06288 0.00634 0.000001000.00000 47 A28 0.05357 0.00045 0.000001000.00000 48 A29 0.00961 -0.00029 0.000001000.00000 49 A30 -0.11755 0.00531 0.000001000.00000 50 A31 0.02028 -0.00578 0.000001000.00000 51 A32 -0.03300 0.00584 0.000001000.00000 52 A33 0.01166 -0.00187 0.000001000.00000 53 A34 -0.02368 0.06546 0.000001000.00000 54 A35 0.01739 -0.00051 0.000001000.00000 55 A36 0.20297 0.00635 0.000001000.00000 56 A37 -0.01977 -0.08283 0.000001000.00000 57 A38 0.01509 0.02805 0.000001000.00000 58 A39 -0.23978 -0.00418 0.000001000.00000 59 D1 -0.06320 0.09254 0.000001000.00000 60 D2 -0.01837 0.08472 0.000001000.00000 61 D3 0.00016 0.08357 0.000001000.00000 62 D4 0.04499 0.07574 0.000001000.00000 63 D5 -0.07205 0.09749 0.000001000.00000 64 D6 -0.02722 0.08966 0.000001000.00000 65 D7 -0.07937 0.09069 0.000001000.00000 66 D8 -0.03454 0.08287 0.000001000.00000 67 D9 -0.01396 -0.19654 0.000001000.00000 68 D10 -0.02532 -0.19635 0.000001000.00000 69 D11 0.26626 -0.19348 0.000001000.00000 70 D12 0.01901 -0.18740 0.000001000.00000 71 D13 0.00766 -0.18721 0.000001000.00000 72 D14 0.29923 -0.18435 0.000001000.00000 73 D15 0.00345 -0.19143 0.000001000.00000 74 D16 -0.00791 -0.19124 0.000001000.00000 75 D17 0.28366 -0.18838 0.000001000.00000 76 D18 0.07380 0.06645 0.000001000.00000 77 D19 0.08689 -0.03114 0.000001000.00000 78 D20 0.02643 0.07356 0.000001000.00000 79 D21 0.03953 -0.02403 0.000001000.00000 80 D22 -0.04035 -0.10781 0.000001000.00000 81 D23 -0.26284 -0.12641 0.000001000.00000 82 D24 -0.19141 -0.12050 0.000001000.00000 83 D25 -0.05296 -0.01419 0.000001000.00000 84 D26 -0.27545 -0.03280 0.000001000.00000 85 D27 -0.20402 -0.02689 0.000001000.00000 86 D28 -0.03727 -0.01293 0.000001000.00000 87 D29 -0.03813 -0.01723 0.000001000.00000 88 D30 -0.14246 -0.01294 0.000001000.00000 89 D31 0.07785 0.00056 0.000001000.00000 90 D32 0.07699 -0.00374 0.000001000.00000 91 D33 -0.02734 0.00055 0.000001000.00000 92 D34 0.02868 0.00615 0.000001000.00000 93 D35 0.02782 0.00185 0.000001000.00000 94 D36 -0.07651 0.00614 0.000001000.00000 95 D37 0.06148 0.16008 0.000001000.00000 96 D38 0.11005 0.23719 0.000001000.00000 97 D39 0.04656 0.16313 0.000001000.00000 98 D40 -0.11289 0.16156 0.000001000.00000 99 D41 0.02716 0.15182 0.000001000.00000 100 D42 0.07572 0.22893 0.000001000.00000 101 D43 0.01223 0.15487 0.000001000.00000 102 D44 -0.14722 0.15330 0.000001000.00000 103 D45 0.00651 0.16521 0.000001000.00000 104 D46 0.05508 0.24232 0.000001000.00000 105 D47 -0.00842 0.16826 0.000001000.00000 106 D48 -0.16786 0.16669 0.000001000.00000 107 D49 0.14073 0.15403 0.000001000.00000 108 D50 0.18930 0.23114 0.000001000.00000 109 D51 0.12581 0.15708 0.000001000.00000 110 D52 -0.03364 0.15551 0.000001000.00000 RFO step: Lambda0=3.011908470D-04 Lambda=-3.70607655D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04860092 RMS(Int)= 0.00301441 Iteration 2 RMS(Cart)= 0.00229443 RMS(Int)= 0.00135222 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00135221 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87149 -0.00213 0.00000 -0.01041 -0.01098 2.86052 R2 2.93699 0.00096 0.00000 0.01984 0.01783 2.95482 R3 2.04788 0.00001 0.00000 -0.00058 0.00332 2.05120 R4 2.05114 0.00090 0.00000 0.00292 0.00292 2.05406 R5 4.06336 0.00100 0.00000 0.04278 0.04094 4.10430 R6 2.49669 -0.00628 0.00000 -0.01885 -0.01765 2.47904 R7 2.03200 -0.00052 0.00000 -0.00320 -0.00320 2.02879 R8 2.86365 0.00031 0.00000 0.00156 0.00351 2.86715 R9 2.02988 -0.00003 0.00000 -0.00124 -0.00124 2.02865 R10 2.92866 -0.00169 0.00000 -0.02242 -0.02162 2.90704 R11 2.05475 -0.00092 0.00000 -0.00311 -0.00311 2.05164 R12 2.05185 0.00066 0.00000 -0.00156 -0.00083 2.05102 R13 2.92619 -0.00013 0.00000 0.00149 0.00033 2.92652 R14 4.02968 -0.00020 0.00000 0.03504 0.03475 4.06443 R15 2.04780 -0.00016 0.00000 0.00016 0.00016 2.04796 R16 2.05292 -0.00124 0.00000 -0.00421 -0.00421 2.04872 R17 4.10067 0.00030 0.00000 0.03296 0.03149 4.13216 R18 2.04793 -0.00004 0.00000 -0.00046 -0.00046 2.04746 R19 2.04922 -0.00104 0.00000 -0.00572 -0.00306 2.04616 A1 1.97661 0.00232 0.00000 0.01127 0.00930 1.98591 A2 1.93617 -0.00090 0.00000 -0.01668 -0.01478 1.92139 A3 1.85386 0.00014 0.00000 0.01806 0.01839 1.87225 A4 2.02904 0.00205 0.00000 0.07492 0.07207 2.10112 A5 1.90940 -0.00040 0.00000 0.01148 0.00962 1.91902 A6 1.92206 -0.00184 0.00000 -0.01298 -0.01184 1.91022 A7 1.86168 0.00056 0.00000 -0.01289 -0.01218 1.84951 A8 1.44115 0.00011 0.00000 -0.00220 -0.00051 1.44063 A9 2.26562 -0.00220 0.00000 -0.07917 -0.07937 2.18625 A10 2.12601 -0.00105 0.00000 0.01830 0.01595 2.14197 A11 2.04114 0.00153 0.00000 -0.00520 -0.00467 2.03647 A12 2.10910 -0.00045 0.00000 -0.00754 -0.00684 2.10226 A13 2.12185 0.00060 0.00000 0.00071 0.00054 2.12239 A14 2.11651 -0.00202 0.00000 -0.00888 -0.00934 2.10718 A15 2.04475 0.00142 0.00000 0.00760 0.00706 2.05181 A16 1.90944 0.00148 0.00000 0.00758 0.00613 1.91557 A17 1.94924 -0.00039 0.00000 -0.01518 -0.01545 1.93380 A18 1.88820 0.00014 0.00000 0.01913 0.01902 1.90723 A19 1.97519 -0.00195 0.00000 -0.05132 -0.05140 1.92379 A20 1.86205 0.00056 0.00000 0.03902 0.03856 1.90061 A21 1.87542 0.00025 0.00000 0.00645 0.00679 1.88221 A22 2.01326 -0.00158 0.00000 -0.02017 -0.02181 1.99146 A23 1.93088 0.00098 0.00000 -0.00246 -0.00274 1.92814 A24 1.83229 0.00048 0.00000 0.02908 0.02924 1.86152 A25 2.49916 -0.00123 0.00000 -0.01534 -0.01985 2.47931 A26 1.92929 -0.00034 0.00000 -0.02602 -0.02675 1.90255 A27 1.87668 0.00095 0.00000 0.02818 0.02946 1.90614 A28 1.70820 0.00070 0.00000 -0.00904 -0.00932 1.69888 A29 1.47752 0.00056 0.00000 0.04943 0.04977 1.52729 A30 1.87298 -0.00038 0.00000 -0.00320 -0.00314 1.86984 A31 2.00555 -0.00152 0.00000 0.00709 0.00578 2.01133 A32 1.88597 0.00133 0.00000 0.00243 0.00370 1.88966 A33 1.88199 0.00065 0.00000 0.02094 0.01961 1.90159 A34 2.35636 -0.00142 0.00000 -0.04504 -0.04771 2.30865 A35 1.93374 -0.00027 0.00000 -0.02147 -0.02073 1.91301 A36 1.87926 0.00023 0.00000 -0.00478 -0.00415 1.87512 A37 1.87988 0.00140 0.00000 0.07226 0.07283 1.95272 A38 1.42379 0.00062 0.00000 0.00319 0.00494 1.42873 A39 1.87239 -0.00036 0.00000 -0.00377 -0.00426 1.86813 D1 0.64400 -0.00059 0.00000 -0.10968 -0.10890 0.53510 D2 -2.62291 -0.00037 0.00000 -0.06026 -0.05906 -2.68197 D3 2.79890 -0.00008 0.00000 -0.09899 -0.10076 2.69814 D4 -0.46801 0.00013 0.00000 -0.04957 -0.05092 -0.51893 D5 -1.46781 0.00020 0.00000 -0.11251 -0.11247 -1.58028 D6 1.54847 0.00042 0.00000 -0.06309 -0.06263 1.48584 D7 1.19374 -0.00058 0.00000 -0.11788 -0.12064 1.07310 D8 -2.07316 -0.00036 0.00000 -0.06846 -0.07081 -2.14397 D9 -0.30516 0.00034 0.00000 0.12210 0.12294 -0.18223 D10 -2.47412 0.00073 0.00000 0.14333 0.14314 -2.33099 D11 1.79038 0.00013 0.00000 0.13568 0.13589 1.92626 D12 -2.47470 0.00015 0.00000 0.12702 0.12815 -2.34655 D13 1.63952 0.00053 0.00000 0.14825 0.14836 1.78788 D14 -0.37916 -0.00006 0.00000 0.14060 0.14111 -0.23806 D15 1.76767 0.00077 0.00000 0.14343 0.14416 1.91183 D16 -0.40129 0.00116 0.00000 0.16466 0.16436 -0.23693 D17 -2.41997 0.00056 0.00000 0.15702 0.15711 -2.26286 D18 -0.17421 0.00080 0.00000 0.05153 0.05066 -0.12355 D19 2.98081 0.00047 0.00000 0.10377 0.10335 3.08417 D20 3.09751 0.00044 0.00000 -0.00005 -0.00124 3.09628 D21 -0.03065 0.00010 0.00000 0.05219 0.05146 0.02081 D22 -0.57773 -0.00093 0.00000 -0.02318 -0.02266 -0.60039 D23 1.62284 -0.00263 0.00000 -0.09513 -0.09461 1.52822 D24 -2.59985 -0.00247 0.00000 -0.08413 -0.08359 -2.68344 D25 2.55096 -0.00063 0.00000 -0.07348 -0.07386 2.47709 D26 -1.53166 -0.00234 0.00000 -0.14543 -0.14582 -1.67748 D27 0.52884 -0.00217 0.00000 -0.13443 -0.13480 0.39404 D28 0.85090 -0.00005 0.00000 0.03601 0.03698 0.88788 D29 3.05678 -0.00096 0.00000 -0.01838 -0.01826 3.03852 D30 -1.21117 -0.00067 0.00000 -0.00746 -0.00713 -1.21830 D31 -1.33474 0.00075 0.00000 0.08770 0.08805 -1.24669 D32 0.87114 -0.00016 0.00000 0.03331 0.03281 0.90395 D33 2.88637 0.00013 0.00000 0.04423 0.04394 2.93031 D34 2.88961 0.00118 0.00000 0.08375 0.08537 2.97498 D35 -1.18769 0.00027 0.00000 0.02936 0.03013 -1.15756 D36 0.82754 0.00056 0.00000 0.04028 0.04126 0.86880 D37 -0.41396 0.00017 0.00000 -0.08950 -0.09144 -0.50540 D38 -0.83873 0.00069 0.00000 -0.13651 -0.13365 -0.97238 D39 1.72959 0.00059 0.00000 -0.09805 -0.09868 1.63091 D40 -2.51100 0.00014 0.00000 -0.11725 -0.11725 -2.62825 D41 -0.20957 -0.00108 0.00000 -0.16556 -0.16671 -0.37628 D42 -0.63435 -0.00056 0.00000 -0.21257 -0.20892 -0.84326 D43 1.93397 -0.00066 0.00000 -0.17411 -0.17394 1.76003 D44 -2.30661 -0.00111 0.00000 -0.19331 -0.19252 -2.49913 D45 -2.62065 0.00040 0.00000 -0.04715 -0.04921 -2.66986 D46 -3.04543 0.00093 0.00000 -0.09417 -0.09142 -3.13685 D47 -0.47711 0.00082 0.00000 -0.05571 -0.05645 -0.53356 D48 1.56549 0.00038 0.00000 -0.07491 -0.07502 1.49047 D49 1.62318 0.00049 0.00000 -0.04551 -0.04746 1.57572 D50 1.19840 0.00101 0.00000 -0.09253 -0.08966 1.10874 D51 -2.51647 0.00091 0.00000 -0.05407 -0.05469 -2.57116 D52 -0.47387 0.00046 0.00000 -0.07327 -0.07327 -0.54713 Item Value Threshold Converged? Maximum Force 0.006281 0.000450 NO RMS Force 0.001160 0.000300 NO Maximum Displacement 0.190383 0.001800 NO RMS Displacement 0.048762 0.001200 NO Predicted change in Energy=-2.181916D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.580688 0.004353 0.214519 2 6 0 -0.850831 0.404252 -0.072151 3 6 0 -1.228064 1.655340 -0.188027 4 6 0 -0.281901 2.802320 0.113971 5 6 0 0.657621 2.411309 1.267616 6 6 0 1.367927 1.049312 1.070814 7 1 0 0.606622 -0.966552 0.699154 8 1 0 1.077306 -0.126263 -0.743497 9 1 0 -1.547556 -0.392861 -0.250436 10 1 0 -2.241267 1.901405 -0.443569 11 1 0 0.295171 3.068036 -0.766419 12 1 0 -0.857793 3.673517 0.409533 13 1 0 1.405336 3.179904 1.424670 14 1 0 0.048888 2.370031 2.163766 15 1 0 2.335303 1.207125 0.609094 16 1 0 1.549672 0.633152 2.053767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513719 0.000000 3 C 2.481811 1.311851 0.000000 4 C 2.929640 2.471651 1.517232 0.000000 5 C 2.628378 2.845818 2.499239 1.538339 0.000000 6 C 1.563626 2.577859 2.948070 2.590467 1.548645 7 H 1.085449 2.144337 3.320764 3.916160 3.425740 8 H 1.086961 2.109471 2.966039 3.340554 3.264963 9 H 2.214359 1.073592 2.073908 3.455989 3.876939 10 H 3.463426 2.076712 1.073514 2.227468 3.404660 11 H 3.229538 2.981791 2.156500 1.085682 2.167939 12 H 3.945887 3.304567 2.137105 1.085353 2.150803 13 H 3.496946 3.877500 3.443818 2.169624 1.083735 14 H 3.111079 3.110162 2.769896 2.120838 1.084133 15 H 2.163568 3.355615 3.678842 3.104763 2.167562 16 H 2.171901 3.214707 3.712994 3.438424 2.139073 6 7 8 9 10 6 C 0.000000 7 H 2.186646 0.000000 8 H 2.181321 1.734610 0.000000 9 H 3.510784 2.423081 2.684042 0.000000 10 H 4.005709 4.200175 3.900555 2.404619 0.000000 11 H 2.932828 4.303813 3.288740 3.954705 2.810477 12 H 3.503937 4.874282 4.417286 4.176932 2.404613 13 H 2.160101 4.284555 3.967278 4.928509 4.292155 14 H 2.163032 3.686318 3.967532 4.001323 3.501803 15 H 1.083470 2.778727 2.278153 4.286647 4.747117 16 H 1.082783 2.298558 2.936755 3.994356 4.713425 11 12 13 14 15 11 H 0.000000 12 H 1.754650 0.000000 13 H 2.458832 2.529014 0.000000 14 H 3.022227 2.366110 1.744164 0.000000 15 H 3.084990 4.039650 2.328488 2.999508 0.000000 16 H 3.931398 4.212269 2.627269 2.298087 1.741765 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 -1.440421 -0.357792 0.192411 2 6 0 -0.400503 -1.391140 -0.184563 3 6 0 0.888155 -1.177137 -0.064083 4 6 0 1.435682 0.185831 0.316079 5 6 0 0.550707 1.288958 -0.289245 6 6 0 -0.960686 1.118191 0.002011 7 1 0 -2.353748 -0.525811 -0.369553 8 1 0 -1.696506 -0.523361 1.235719 9 1 0 -0.765851 -2.351793 -0.494829 10 1 0 1.596420 -1.951133 -0.291509 11 1 0 1.485008 0.294156 1.395216 12 1 0 2.442885 0.289122 -0.074900 13 1 0 0.869319 2.264420 0.059238 14 1 0 0.712569 1.264103 -1.360939 15 1 0 -1.225299 1.678662 0.890695 16 1 0 -1.502402 1.560174 -0.824798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6259232 4.5446636 2.5321952 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0905738622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.719608825 A.U. after 12 cycles Convg = 0.9315D-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 -0.002589644 0.000176848 0.001343293 2 6 0.002361780 -0.006627084 -0.002759729 3 6 -0.000977997 0.007702810 0.005171747 4 6 -0.001132251 -0.001407160 -0.003336184 5 6 -0.002314117 0.000068688 0.004357234 6 6 0.002100061 -0.001197437 -0.001538800 7 1 -0.000693992 0.001620113 0.000582341 8 1 0.001136078 0.000961150 0.000488350 9 1 -0.000777694 -0.000600475 -0.000364511 10 1 -0.000353700 -0.000323937 -0.000880788 11 1 -0.000070762 0.000081989 -0.001278432 12 1 0.001439158 0.000510328 -0.001885548 13 1 -0.000100133 0.000738144 -0.000376290 14 1 0.000616565 -0.001569964 0.000690999 15 1 -0.000068111 0.001106777 0.000097453 16 1 0.001424759 -0.001240790 -0.000311135 ------------------------------------------------------------------- Cartesian Forces: Max 0.007702810 RMS 0.002160731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005344277 RMS 0.000828859 Search for a saddle point. Step number 14 out of a maximum of 100 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 --- -0.00202 0.00701 0.01057 0.01189 0.01460 Eigenvalues --- 0.02121 0.02735 0.03516 0.03826 0.04585 Eigenvalues --- 0.05032 0.05404 0.05812 0.06856 0.07128 Eigenvalues --- 0.07557 0.08940 0.10043 0.10275 0.11731 Eigenvalues --- 0.12002 0.14181 0.14695 0.15938 0.15977 Eigenvalues --- 0.17489 0.19360 0.20336 0.25359 0.27412 Eigenvalues --- 0.28056 0.29720 0.31576 0.31582 0.31583 Eigenvalues --- 0.31592 0.31624 0.32017 0.33122 0.37231 Eigenvalues --- 0.37240 0.439571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D46 D38 D50 D10 1 0.23314 0.22173 0.22107 0.21983 -0.19462 D11 D9 D16 D17 D13 1 -0.19376 -0.18864 -0.18833 -0.18747 -0.18689 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02790 -0.00386 -0.00101 -0.00202 2 R2 0.02361 0.00283 -0.00206 0.00701 3 R3 -0.01117 -0.00093 -0.00084 0.01057 4 R4 -0.00091 0.00172 -0.00068 0.01189 5 R5 0.05158 0.00562 0.00098 0.01460 6 R6 -0.01246 -0.02028 -0.00077 0.02121 7 R7 -0.00438 -0.00312 0.00008 0.02735 8 R8 0.01700 0.00357 -0.00025 0.03516 9 R9 -0.00437 -0.00091 -0.00135 0.03826 10 R10 -0.07379 -0.00936 -0.00037 0.04585 11 R11 -0.00084 -0.00256 -0.00031 0.05032 12 R12 0.01083 0.00002 -0.00031 0.05404 13 R13 0.03124 0.00632 0.00023 0.05812 14 R14 0.13835 0.00183 0.00030 0.06856 15 R15 -0.00074 0.00014 -0.00134 0.07128 16 R16 -0.00076 -0.00512 -0.00005 0.07557 17 R17 0.15755 0.00781 0.00131 0.08940 18 R18 -0.00072 -0.00015 0.00017 0.10043 19 R19 0.06034 -0.00382 -0.00234 0.10275 20 A1 -0.06585 -0.00694 -0.00078 0.11731 21 A2 -0.06859 -0.00456 -0.00054 0.12002 22 A3 0.04006 0.00915 -0.00028 0.14181 23 A4 0.07303 -0.09708 0.00196 0.14695 24 A5 0.10512 0.00435 0.00111 0.15938 25 A6 0.02165 -0.00114 -0.00022 0.15977 26 A7 -0.03172 -0.00032 -0.00087 0.17489 27 A8 0.05902 0.02638 0.00166 0.19360 28 A9 -0.10015 0.07643 -0.00254 0.20336 29 A10 0.03879 -0.01877 -0.00059 0.25359 30 A11 -0.01626 0.01497 -0.00133 0.27412 31 A12 -0.01886 0.00231 -0.00068 0.28056 32 A13 0.00783 -0.00491 0.00068 0.29720 33 A14 -0.00850 -0.00348 0.00024 0.31576 34 A15 -0.00083 0.00986 0.00038 0.31582 35 A16 0.00426 0.01074 -0.00021 0.31583 36 A17 0.01468 -0.00508 -0.00008 0.31592 37 A18 -0.02127 0.01354 0.00119 0.31624 38 A19 -0.19690 -0.02812 -0.00099 0.32017 39 A20 0.14065 0.00724 -0.00020 0.33122 40 A21 0.06333 0.00208 0.00004 0.37231 41 A22 -0.00092 0.00370 0.00100 0.37240 42 A23 0.05810 -0.00136 0.00578 0.43957 43 A24 -0.05838 -0.00712 0.000001000.00000 44 A25 -0.03928 0.00024 0.000001000.00000 45 A26 -0.02805 -0.00199 0.000001000.00000 46 A27 0.09323 0.00766 0.000001000.00000 47 A28 0.06249 0.00661 0.000001000.00000 48 A29 -0.04602 -0.01359 0.000001000.00000 49 A30 -0.06784 -0.00106 0.000001000.00000 50 A31 0.05522 0.00367 0.000001000.00000 51 A32 -0.02739 0.00015 0.000001000.00000 52 A33 -0.00964 0.00425 0.000001000.00000 53 A34 0.00540 0.07594 0.000001000.00000 54 A35 0.01946 0.00251 0.000001000.00000 55 A36 0.18837 -0.00834 0.000001000.00000 56 A37 -0.01930 -0.08709 0.000001000.00000 57 A38 -0.00237 0.02580 0.000001000.00000 58 A39 -0.25124 -0.00271 0.000001000.00000 59 D1 -0.06493 0.10378 0.000001000.00000 60 D2 -0.01018 0.08129 0.000001000.00000 61 D3 -0.02822 0.10086 0.000001000.00000 62 D4 0.02653 0.07837 0.000001000.00000 63 D5 -0.07891 0.10315 0.000001000.00000 64 D6 -0.02416 0.08066 0.000001000.00000 65 D7 -0.08799 0.10994 0.000001000.00000 66 D8 -0.03324 0.08745 0.000001000.00000 67 D9 -0.00099 -0.18864 0.000001000.00000 68 D10 -0.04391 -0.19462 0.000001000.00000 69 D11 0.27393 -0.19376 0.000001000.00000 70 D12 0.05614 -0.18091 0.000001000.00000 71 D13 0.01322 -0.18689 0.000001000.00000 72 D14 0.33106 -0.18603 0.000001000.00000 73 D15 0.02202 -0.18235 0.000001000.00000 74 D16 -0.02089 -0.18833 0.000001000.00000 75 D17 0.29695 -0.18747 0.000001000.00000 76 D18 0.06209 0.02049 0.000001000.00000 77 D19 0.08951 -0.00674 0.000001000.00000 78 D20 0.00510 0.04332 0.000001000.00000 79 D21 0.03252 0.01609 0.000001000.00000 80 D22 -0.03588 -0.05684 0.000001000.00000 81 D23 -0.27084 -0.08833 0.000001000.00000 82 D24 -0.19734 -0.08039 0.000001000.00000 83 D25 -0.06276 -0.03090 0.000001000.00000 84 D26 -0.29772 -0.06240 0.000001000.00000 85 D27 -0.22422 -0.05446 0.000001000.00000 86 D28 -0.04384 -0.04339 0.000001000.00000 87 D29 -0.03632 -0.04435 0.000001000.00000 88 D30 -0.11960 -0.05031 0.000001000.00000 89 D31 0.06447 -0.02565 0.000001000.00000 90 D32 0.07199 -0.02660 0.000001000.00000 91 D33 -0.01129 -0.03256 0.000001000.00000 92 D34 0.01818 -0.01607 0.000001000.00000 93 D35 0.02571 -0.01703 0.000001000.00000 94 D36 -0.05757 -0.02299 0.000001000.00000 95 D37 0.04687 0.16443 0.000001000.00000 96 D38 0.05785 0.22107 0.000001000.00000 97 D39 0.06581 0.16924 0.000001000.00000 98 D40 -0.11786 0.16277 0.000001000.00000 99 D41 0.01631 0.17651 0.000001000.00000 100 D42 0.02728 0.23314 0.000001000.00000 101 D43 0.03525 0.18132 0.000001000.00000 102 D44 -0.14842 0.17484 0.000001000.00000 103 D45 -0.00689 0.16510 0.000001000.00000 104 D46 0.00409 0.22173 0.000001000.00000 105 D47 0.01205 0.16991 0.000001000.00000 106 D48 -0.17162 0.16343 0.000001000.00000 107 D49 0.03790 0.16319 0.000001000.00000 108 D50 0.04887 0.21983 0.000001000.00000 109 D51 0.05684 0.16800 0.000001000.00000 110 D52 -0.12683 0.16152 0.000001000.00000 RFO step: Lambda0=4.220385061D-04 Lambda=-1.05276741D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04813907 RMS(Int)= 0.00185979 Iteration 2 RMS(Cart)= 0.00170636 RMS(Int)= 0.00076395 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00076395 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86052 -0.00068 0.00000 -0.00320 -0.00311 2.85741 R2 2.95482 0.00023 0.00000 0.00539 0.00432 2.95914 R3 2.05120 -0.00072 0.00000 -0.00340 -0.00180 2.04940 R4 2.05406 -0.00003 0.00000 0.00120 0.00120 2.05526 R5 4.10430 -0.00002 0.00000 0.00782 0.00709 4.11139 R6 2.47904 0.00534 0.00000 0.00113 0.00160 2.48064 R7 2.02879 0.00101 0.00000 0.00138 0.00138 2.03018 R8 2.86715 -0.00183 0.00000 -0.00710 -0.00668 2.86047 R9 2.02865 0.00047 0.00000 0.00092 0.00092 2.02957 R10 2.90704 0.00227 0.00000 0.00663 0.00670 2.91374 R11 2.05164 0.00102 0.00000 0.00158 0.00158 2.05322 R12 2.05102 -0.00106 0.00000 -0.00257 -0.00229 2.04873 R13 2.92652 0.00126 0.00000 0.00637 0.00579 2.93230 R14 4.06443 0.00077 0.00000 0.01917 0.01930 4.08373 R15 2.04796 0.00040 0.00000 0.00148 0.00148 2.04944 R16 2.04872 0.00028 0.00000 -0.00301 -0.00301 2.04570 R17 4.13216 -0.00060 0.00000 0.00416 0.00374 4.13591 R18 2.04746 0.00006 0.00000 0.00006 0.00006 2.04752 R19 2.04616 0.00036 0.00000 -0.00098 0.00020 2.04636 A1 1.98591 0.00142 0.00000 0.00479 0.00356 1.98947 A2 1.92139 -0.00074 0.00000 -0.01176 -0.01102 1.91037 A3 1.87225 0.00000 0.00000 0.01309 0.01356 1.88581 A4 2.10112 0.00141 0.00000 -0.03578 -0.03691 2.06420 A5 1.91902 -0.00019 0.00000 0.00139 0.00091 1.91993 A6 1.91022 -0.00124 0.00000 -0.01179 -0.01137 1.89886 A7 1.84951 0.00069 0.00000 0.00447 0.00470 1.85421 A8 1.44063 -0.00039 0.00000 0.01089 0.01107 1.45170 A9 2.18625 -0.00121 0.00000 0.01931 0.01914 2.20539 A10 2.14197 -0.00148 0.00000 -0.01484 -0.01636 2.12560 A11 2.03647 0.00100 0.00000 0.01245 0.01311 2.04958 A12 2.10226 0.00049 0.00000 0.00343 0.00421 2.10647 A13 2.12239 0.00018 0.00000 -0.01016 -0.01257 2.10983 A14 2.10718 -0.00054 0.00000 -0.00081 -0.00137 2.10581 A15 2.05181 0.00043 0.00000 0.01602 0.01547 2.06728 A16 1.91557 0.00007 0.00000 -0.00483 -0.00646 1.90911 A17 1.93380 -0.00004 0.00000 -0.00730 -0.00707 1.92673 A18 1.90723 -0.00019 0.00000 0.01296 0.01403 1.92126 A19 1.92379 0.00072 0.00000 -0.01070 -0.01030 1.91349 A20 1.90061 -0.00032 0.00000 0.01098 0.01092 1.91152 A21 1.88221 -0.00026 0.00000 -0.00045 -0.00067 1.88154 A22 1.99146 -0.00031 0.00000 -0.01496 -0.01635 1.97511 A23 1.92814 -0.00020 0.00000 -0.00140 -0.00130 1.92685 A24 1.86152 0.00063 0.00000 0.00637 0.00681 1.86833 A25 2.47931 -0.00057 0.00000 -0.01397 -0.01630 2.46301 A26 1.90255 0.00010 0.00000 -0.00446 -0.00416 1.89839 A27 1.90614 -0.00034 0.00000 0.00899 0.00961 1.91575 A28 1.69888 -0.00012 0.00000 -0.01220 -0.01195 1.68693 A29 1.52729 0.00104 0.00000 0.02505 0.02558 1.55287 A30 1.86984 0.00016 0.00000 0.00728 0.00706 1.87690 A31 2.01133 -0.00040 0.00000 -0.00236 -0.00343 2.00789 A32 1.88966 0.00065 0.00000 0.00389 0.00459 1.89426 A33 1.90159 -0.00034 0.00000 0.00272 0.00225 1.90384 A34 2.30865 -0.00035 0.00000 0.03266 0.03066 2.33930 A35 1.91301 -0.00051 0.00000 -0.00999 -0.00954 1.90347 A36 1.87512 0.00083 0.00000 0.01012 0.01071 1.88582 A37 1.95272 0.00072 0.00000 -0.03195 -0.03126 1.92146 A38 1.42873 -0.00032 0.00000 0.01209 0.01220 1.44093 A39 1.86813 -0.00022 0.00000 -0.00459 -0.00479 1.86335 D1 0.53510 -0.00047 0.00000 0.02339 0.02332 0.55842 D2 -2.68197 -0.00022 0.00000 0.03946 0.03971 -2.64226 D3 2.69814 -0.00025 0.00000 0.01961 0.01859 2.71673 D4 -0.51893 0.00001 0.00000 0.03568 0.03498 -0.48395 D5 -1.58028 0.00019 0.00000 0.02604 0.02582 -1.55446 D6 1.48584 0.00045 0.00000 0.04211 0.04221 1.52805 D7 1.07310 0.00012 0.00000 0.02765 0.02592 1.09902 D8 -2.14397 0.00037 0.00000 0.04372 0.04231 -2.10166 D9 -0.18223 -0.00018 0.00000 -0.09825 -0.09816 -0.28039 D10 -2.33099 0.00027 0.00000 -0.08654 -0.08685 -2.41784 D11 1.92626 0.00037 0.00000 -0.08467 -0.08489 1.84137 D12 -2.34655 -0.00011 0.00000 -0.08737 -0.08697 -2.43352 D13 1.78788 0.00034 0.00000 -0.07566 -0.07566 1.71222 D14 -0.23806 0.00044 0.00000 -0.07378 -0.07370 -0.31176 D15 1.91183 -0.00012 0.00000 -0.08676 -0.08662 1.82521 D16 -0.23693 0.00033 0.00000 -0.07505 -0.07531 -0.31224 D17 -2.26286 0.00042 0.00000 -0.07317 -0.07335 -2.33621 D18 -0.12355 0.00136 0.00000 0.08980 0.08868 -0.03487 D19 3.08417 0.00013 0.00000 -0.00315 -0.00318 3.08098 D20 3.09628 0.00108 0.00000 0.07281 0.07143 -3.11548 D21 0.02081 -0.00015 0.00000 -0.02014 -0.02044 0.00037 D22 -0.60039 -0.00117 0.00000 -0.11820 -0.11813 -0.71852 D23 1.52822 -0.00025 0.00000 -0.13971 -0.13979 1.38843 D24 -2.68344 -0.00071 0.00000 -0.13659 -0.13618 -2.81962 D25 2.47709 -0.00001 0.00000 -0.02865 -0.02884 2.44826 D26 -1.67748 0.00091 0.00000 -0.05016 -0.05049 -1.72798 D27 0.39404 0.00045 0.00000 -0.04705 -0.04688 0.34716 D28 0.88788 0.00087 0.00000 0.03137 0.03134 0.91922 D29 3.03852 0.00062 0.00000 0.01332 0.01309 3.05161 D30 -1.21830 0.00105 0.00000 0.02481 0.02465 -1.19365 D31 -1.24669 0.00040 0.00000 0.05075 0.05092 -1.19578 D32 0.90395 0.00015 0.00000 0.03270 0.03266 0.93661 D33 2.93031 0.00058 0.00000 0.04419 0.04423 2.97454 D34 2.97498 0.00049 0.00000 0.05095 0.05127 3.02625 D35 -1.15756 0.00024 0.00000 0.03290 0.03302 -1.12454 D36 0.86880 0.00067 0.00000 0.04439 0.04458 0.91338 D37 -0.50540 -0.00024 0.00000 0.07210 0.07097 -0.43443 D38 -0.97238 0.00004 0.00000 0.10194 0.10318 -0.86920 D39 1.63091 -0.00008 0.00000 0.06770 0.06716 1.69807 D40 -2.62825 -0.00015 0.00000 0.06259 0.06232 -2.56594 D41 -0.37628 -0.00080 0.00000 0.02917 0.02865 -0.34763 D42 -0.84326 -0.00051 0.00000 0.05901 0.06087 -0.78240 D43 1.76003 -0.00063 0.00000 0.02477 0.02484 1.78487 D44 -2.49913 -0.00071 0.00000 0.01966 0.02000 -2.47914 D45 -2.66986 0.00017 0.00000 0.08812 0.08723 -2.58263 D46 -3.13685 0.00045 0.00000 0.11795 0.11945 -3.01740 D47 -0.53356 0.00033 0.00000 0.08371 0.08342 -0.45014 D48 1.49047 0.00026 0.00000 0.07861 0.07858 1.56905 D49 1.57572 0.00012 0.00000 0.07686 0.07570 1.65142 D50 1.10874 0.00040 0.00000 0.10669 0.10792 1.21665 D51 -2.57116 0.00028 0.00000 0.07245 0.07189 -2.49927 D52 -0.54713 0.00020 0.00000 0.06735 0.06705 -0.48008 Item Value Threshold Converged? Maximum Force 0.005344 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.194908 0.001800 NO RMS Displacement 0.048326 0.001200 NO Predicted change in Energy=-3.088917D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587585 0.029714 0.182634 2 6 0 -0.857387 0.396932 -0.069514 3 6 0 -1.253321 1.647198 -0.126497 4 6 0 -0.278660 2.782150 0.104140 5 6 0 0.659115 2.421647 1.273768 6 6 0 1.351743 1.044195 1.098588 7 1 0 0.638085 -0.966095 0.609181 8 1 0 1.093979 -0.025013 -0.778320 9 1 0 -1.546503 -0.405593 -0.257246 10 1 0 -2.273151 1.888449 -0.361487 11 1 0 0.308509 2.964895 -0.791602 12 1 0 -0.817164 3.693280 0.339130 13 1 0 1.421964 3.182905 1.395123 14 1 0 0.057014 2.416850 2.173404 15 1 0 2.344035 1.196391 0.690946 16 1 0 1.481277 0.606475 2.080559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512075 0.000000 3 C 2.469970 1.312698 0.000000 4 C 2.886597 2.460557 1.513695 0.000000 5 C 2.630025 2.864202 2.493576 1.541885 0.000000 6 C 1.565912 2.581408 2.941225 2.582175 1.551708 7 H 1.084494 2.134223 3.308767 3.891635 3.452378 8 H 1.087595 2.118554 2.954823 3.247004 3.222781 9 H 2.222008 1.074324 2.077739 3.449598 3.898979 10 H 3.454675 2.077079 1.074000 2.234616 3.399491 11 H 3.105207 2.911212 2.148954 1.086516 2.164207 12 H 3.926771 3.321824 2.143244 1.084143 2.161017 13 H 3.479789 3.886161 3.439604 2.172409 1.084518 14 H 3.153266 3.153867 2.756608 2.127903 1.082540 15 H 2.169016 3.386227 3.716505 3.120496 2.163305 16 H 2.175651 3.183720 3.665000 3.425955 2.149817 6 7 8 9 10 6 C 0.000000 7 H 2.188628 0.000000 8 H 2.175415 1.737422 0.000000 9 H 3.512834 2.416047 2.718181 0.000000 10 H 3.998055 4.191171 3.895209 2.408632 0.000000 11 H 2.889679 4.186107 3.091390 3.884172 2.829966 12 H 3.506934 4.888809 4.327455 4.205753 2.422433 13 H 2.160312 4.294924 3.888723 4.941603 4.291290 14 H 2.171574 3.772102 3.968711 4.055306 3.483468 15 H 1.083503 2.755593 2.283245 4.312969 4.785913 16 H 1.082887 2.312770 2.953298 3.956902 4.658624 11 12 13 14 15 11 H 0.000000 12 H 1.753921 0.000000 13 H 2.463550 2.527706 0.000000 14 H 3.025700 2.399588 1.748042 0.000000 15 H 3.077161 4.043688 2.300504 2.986246 0.000000 16 H 3.897029 4.224189 2.666708 2.305342 1.738786 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 -1.422198 -0.353102 0.221443 2 6 0 -0.406304 -1.397565 -0.182819 3 6 0 0.884673 -1.171202 -0.109932 4 6 0 1.413492 0.172558 0.343869 5 6 0 0.563674 1.295492 -0.284014 6 6 0 -0.958188 1.119951 -0.037193 7 1 0 -2.358742 -0.542535 -0.291516 8 1 0 -1.626652 -0.474890 1.282682 9 1 0 -0.778235 -2.359912 -0.482363 10 1 0 1.590560 -1.944543 -0.348980 11 1 0 1.375514 0.248185 1.427084 12 1 0 2.447677 0.287619 0.039587 13 1 0 0.870425 2.261908 0.100855 14 1 0 0.765161 1.289029 -1.347619 15 1 0 -1.251501 1.727329 0.810767 16 1 0 -1.485110 1.511021 -0.898622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6078126 4.5757616 2.5510049 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3015993030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.719776272 A.U. after 11 cycles Convg = 0.5808D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128270 -0.000975064 0.000298893 2 6 0.001489389 -0.003374094 -0.000190766 3 6 -0.001139769 0.004899299 -0.003549646 4 6 -0.000238733 -0.000372068 0.000151644 5 6 -0.000702677 0.000613289 0.001533752 6 6 0.000459317 -0.001008505 -0.000220913 7 1 0.001119892 0.000942056 0.000844779 8 1 -0.000208160 0.000513291 0.000210636 9 1 -0.000021067 -0.000371678 0.001216330 10 1 -0.000135485 0.000542265 0.001047302 11 1 -0.000669528 0.000084818 -0.001051269 12 1 0.001059931 0.000429551 -0.000815259 13 1 -0.001111010 0.000745517 0.000132582 14 1 0.000283272 -0.001414758 0.001221578 15 1 -0.000276540 -0.000285543 -0.000713765 16 1 0.000219436 -0.000968376 -0.000115879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004899299 RMS 0.001242737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004665200 RMS 0.000641441 Search for a saddle point. Step number 15 out of a maximum of 100 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 --- -0.00193 0.00615 0.01140 0.01242 0.01544 Eigenvalues --- 0.02165 0.02724 0.03533 0.03881 0.04597 Eigenvalues --- 0.05090 0.05431 0.05787 0.06851 0.07096 Eigenvalues --- 0.07590 0.08804 0.09926 0.10210 0.11730 Eigenvalues --- 0.11920 0.14120 0.14494 0.15952 0.16000 Eigenvalues --- 0.17554 0.19443 0.20152 0.25380 0.27402 Eigenvalues --- 0.28084 0.29815 0.31576 0.31582 0.31583 Eigenvalues --- 0.31594 0.31623 0.32054 0.33134 0.37231 Eigenvalues --- 0.37239 0.439441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D46 D42 D38 D50 D16 1 0.20979 0.20516 0.20384 0.20269 -0.20084 D10 D13 D17 D11 D14 1 -0.20049 -0.19896 -0.19544 -0.19508 -0.19355 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03928 0.00185 -0.00008 -0.00193 2 R2 0.04168 -0.00611 -0.00097 0.00615 3 R3 -0.06863 0.00123 -0.00064 0.01140 4 R4 -0.00124 0.00000 0.00084 0.01242 5 R5 0.07066 -0.01602 0.00114 0.01544 6 R6 -0.00895 -0.00150 0.00059 0.02165 7 R7 -0.00388 -0.00311 -0.00034 0.02724 8 R8 -0.00031 0.00158 0.00058 0.03533 9 R9 -0.00385 -0.00112 -0.00023 0.03881 10 R10 -0.07661 0.01334 0.00031 0.04597 11 R11 -0.00116 0.00052 0.00005 0.05090 12 R12 0.00655 -0.00156 -0.00033 0.05431 13 R13 0.02685 0.01200 -0.00003 0.05787 14 R14 0.11446 0.00550 -0.00038 0.06851 15 R15 -0.00102 -0.00303 -0.00083 0.07096 16 R16 -0.00088 -0.00082 -0.00106 0.07590 17 R17 0.14341 -0.02154 0.00202 0.08804 18 R18 -0.00095 0.00014 -0.00078 0.09926 19 R19 0.03095 0.00057 -0.00077 0.10210 20 A1 -0.05675 -0.01688 -0.00079 0.11730 21 A2 -0.06192 0.01546 -0.00184 0.11920 22 A3 0.03319 0.00709 0.00002 0.14120 23 A4 0.07829 -0.10609 0.00053 0.14494 24 A5 0.11418 -0.01237 -0.00100 0.15952 25 A6 0.01822 0.00237 -0.00033 0.16000 26 A7 -0.04781 0.00617 0.00046 0.17554 27 A8 0.07384 0.01066 0.00065 0.19443 28 A9 -0.09977 0.08203 0.00024 0.20152 29 A10 0.04192 -0.02130 0.00009 0.25380 30 A11 -0.01730 0.01331 -0.00047 0.27402 31 A12 -0.02241 0.00831 0.00009 0.28084 32 A13 0.00156 -0.01196 0.00030 0.29815 33 A14 -0.00023 0.00736 -0.00006 0.31576 34 A15 -0.00112 0.00572 0.00005 0.31582 35 A16 0.00342 -0.00091 0.00001 0.31583 36 A17 0.00550 -0.00864 0.00080 0.31594 37 A18 -0.00945 0.01648 0.00030 0.31623 38 A19 -0.18878 -0.00430 -0.00086 0.32054 39 A20 0.12856 -0.00369 0.00068 0.33134 40 A21 0.06147 0.00104 -0.00026 0.37231 41 A22 0.02852 -0.00341 0.00052 0.37239 42 A23 0.05973 -0.00847 0.00499 0.43944 43 A24 0.00967 -0.00103 0.000001000.00000 44 A25 -0.00684 -0.00401 0.000001000.00000 45 A26 -0.04646 0.00993 0.000001000.00000 46 A27 0.05685 0.00344 0.000001000.00000 47 A28 0.06211 -0.00814 0.000001000.00000 48 A29 0.00849 -0.00208 0.000001000.00000 49 A30 -0.11457 -0.00052 0.000001000.00000 50 A31 0.02457 -0.00372 0.000001000.00000 51 A32 -0.03036 -0.00134 0.000001000.00000 52 A33 0.00804 -0.00793 0.000001000.00000 53 A34 -0.02034 0.07210 0.000001000.00000 54 A35 0.02428 0.00993 0.000001000.00000 55 A36 0.19686 0.00360 0.000001000.00000 56 A37 -0.02482 -0.09394 0.000001000.00000 57 A38 0.02169 0.01331 0.000001000.00000 58 A39 -0.24641 -0.00032 0.000001000.00000 59 D1 -0.06975 0.14025 0.000001000.00000 60 D2 -0.02806 0.14661 0.000001000.00000 61 D3 -0.00868 0.12378 0.000001000.00000 62 D4 0.03301 0.13014 0.000001000.00000 63 D5 -0.07988 0.14311 0.000001000.00000 64 D6 -0.03819 0.14946 0.000001000.00000 65 D7 -0.09236 0.14264 0.000001000.00000 66 D8 -0.05067 0.14900 0.000001000.00000 67 D9 -0.00958 -0.19115 0.000001000.00000 68 D10 -0.03502 -0.20049 0.000001000.00000 69 D11 0.27014 -0.19508 0.000001000.00000 70 D12 0.02501 -0.18963 0.000001000.00000 71 D13 -0.00043 -0.19896 0.000001000.00000 72 D14 0.30473 -0.19355 0.000001000.00000 73 D15 0.00852 -0.19151 0.000001000.00000 74 D16 -0.01692 -0.20084 0.000001000.00000 75 D17 0.28823 -0.19544 0.000001000.00000 76 D18 0.07344 -0.01756 0.000001000.00000 77 D19 0.08342 0.03420 0.000001000.00000 78 D20 0.03014 -0.02424 0.000001000.00000 79 D21 0.04013 0.02752 0.000001000.00000 80 D22 -0.03266 -0.04655 0.000001000.00000 81 D23 -0.26092 -0.05790 0.000001000.00000 82 D24 -0.18748 -0.05167 0.000001000.00000 83 D25 -0.04244 -0.09722 0.000001000.00000 84 D26 -0.27070 -0.10857 0.000001000.00000 85 D27 -0.19726 -0.10235 0.000001000.00000 86 D28 -0.04534 -0.01982 0.000001000.00000 87 D29 -0.04127 -0.01561 0.000001000.00000 88 D30 -0.14057 -0.02131 0.000001000.00000 89 D31 0.06412 -0.00590 0.000001000.00000 90 D32 0.06819 -0.00169 0.000001000.00000 91 D33 -0.03111 -0.00739 0.000001000.00000 92 D34 0.02489 -0.00242 0.000001000.00000 93 D35 0.02896 0.00179 0.000001000.00000 94 D36 -0.07034 -0.00392 0.000001000.00000 95 D37 0.06168 0.13814 0.000001000.00000 96 D38 0.10820 0.20384 0.000001000.00000 97 D39 0.05790 0.14141 0.000001000.00000 98 D40 -0.11429 0.14822 0.000001000.00000 99 D41 0.03611 0.13946 0.000001000.00000 100 D42 0.08264 0.20516 0.000001000.00000 101 D43 0.03233 0.14273 0.000001000.00000 102 D44 -0.13986 0.14954 0.000001000.00000 103 D45 -0.00058 0.14409 0.000001000.00000 104 D46 0.04594 0.20979 0.000001000.00000 105 D47 -0.00436 0.14736 0.000001000.00000 106 D48 -0.17655 0.15417 0.000001000.00000 107 D49 0.13216 0.13699 0.000001000.00000 108 D50 0.17868 0.20269 0.000001000.00000 109 D51 0.12838 0.14026 0.000001000.00000 110 D52 -0.04381 0.14707 0.000001000.00000 RFO step: Lambda0=3.226145338D-06 Lambda=-5.40812382D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01649444 RMS(Int)= 0.00025538 Iteration 2 RMS(Cart)= 0.00024703 RMS(Int)= 0.00007534 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85741 0.00033 0.00000 0.00396 0.00394 2.86135 R2 2.95914 -0.00005 0.00000 -0.00321 -0.00326 2.95589 R3 2.04940 -0.00014 0.00000 -0.00048 -0.00039 2.04901 R4 2.05526 -0.00031 0.00000 -0.00102 -0.00102 2.05423 R5 4.11139 -0.00023 0.00000 -0.01050 -0.01051 4.10087 R6 2.48064 0.00467 0.00000 0.01107 0.01114 2.49178 R7 2.03018 0.00008 0.00000 -0.00014 -0.00014 2.03003 R8 2.86047 -0.00089 0.00000 -0.00264 -0.00255 2.85792 R9 2.02957 0.00002 0.00000 -0.00021 -0.00021 2.02935 R10 2.91374 0.00139 0.00000 0.01495 0.01486 2.92860 R11 2.05322 0.00052 0.00000 0.00209 0.00209 2.05531 R12 2.04873 -0.00056 0.00000 -0.00154 -0.00148 2.04725 R13 2.93230 0.00162 0.00000 0.00514 0.00510 2.93740 R14 4.08373 0.00044 0.00000 0.00583 0.00583 4.08956 R15 2.04944 -0.00024 0.00000 -0.00217 -0.00217 2.04727 R16 2.04570 0.00086 0.00000 0.00247 0.00247 2.04817 R17 4.13591 -0.00084 0.00000 -0.01607 -0.01610 4.11981 R18 2.04752 -0.00002 0.00000 0.00022 0.00022 2.04774 R19 2.04636 0.00023 0.00000 0.00138 0.00139 2.04775 A1 1.98947 -0.00008 0.00000 -0.00465 -0.00473 1.98473 A2 1.91037 0.00066 0.00000 0.01121 0.01126 1.92163 A3 1.88581 -0.00024 0.00000 -0.00061 -0.00061 1.88519 A4 2.06420 0.00016 0.00000 -0.00661 -0.00667 2.05753 A5 1.91993 -0.00050 0.00000 -0.00934 -0.00936 1.91058 A6 1.89886 0.00005 0.00000 0.00005 0.00008 1.89893 A7 1.85421 0.00012 0.00000 0.00402 0.00402 1.85822 A8 1.45170 -0.00063 0.00000 -0.01064 -0.01062 1.44108 A9 2.20539 0.00006 0.00000 0.00538 0.00541 2.21080 A10 2.12560 0.00010 0.00000 -0.00063 -0.00071 2.12490 A11 2.04958 -0.00041 0.00000 -0.00137 -0.00145 2.04813 A12 2.10647 0.00032 0.00000 0.00325 0.00316 2.10963 A13 2.10983 -0.00054 0.00000 -0.00550 -0.00568 2.10414 A14 2.10581 0.00086 0.00000 0.00709 0.00675 2.11256 A15 2.06728 -0.00030 0.00000 -0.00062 -0.00095 2.06633 A16 1.90911 0.00013 0.00000 -0.00941 -0.00948 1.89963 A17 1.92673 -0.00034 0.00000 -0.00407 -0.00397 1.92276 A18 1.92126 -0.00007 0.00000 0.00372 0.00369 1.92494 A19 1.91349 0.00075 0.00000 0.01330 0.01326 1.92674 A20 1.91152 -0.00026 0.00000 -0.00450 -0.00447 1.90705 A21 1.88154 -0.00021 0.00000 0.00121 0.00121 1.88275 A22 1.97511 0.00018 0.00000 -0.00482 -0.00492 1.97020 A23 1.92685 -0.00065 0.00000 -0.00489 -0.00483 1.92202 A24 1.86833 0.00072 0.00000 0.00365 0.00363 1.87196 A25 2.46301 0.00003 0.00000 -0.00341 -0.00366 2.45935 A26 1.89839 0.00054 0.00000 0.00643 0.00641 1.90480 A27 1.91575 -0.00081 0.00000 -0.00115 -0.00105 1.91470 A28 1.68693 -0.00066 0.00000 -0.01337 -0.01329 1.67363 A29 1.55287 0.00093 0.00000 0.01191 0.01196 1.56483 A30 1.87690 -0.00001 0.00000 0.00092 0.00090 1.87780 A31 2.00789 0.00022 0.00000 -0.00319 -0.00328 2.00461 A32 1.89426 -0.00030 0.00000 -0.00190 -0.00187 1.89238 A33 1.90384 -0.00025 0.00000 -0.00624 -0.00620 1.89764 A34 2.33930 0.00039 0.00000 0.00402 0.00395 2.34326 A35 1.90347 0.00001 0.00000 0.00326 0.00330 1.90677 A36 1.88582 0.00026 0.00000 0.00738 0.00738 1.89320 A37 1.92146 -0.00035 0.00000 -0.00788 -0.00789 1.91357 A38 1.44093 -0.00042 0.00000 -0.00837 -0.00833 1.43260 A39 1.86335 0.00006 0.00000 0.00100 0.00094 1.86429 D1 0.55842 0.00008 0.00000 0.02693 0.02695 0.58537 D2 -2.64226 0.00045 0.00000 0.05117 0.05121 -2.59105 D3 2.71673 -0.00012 0.00000 0.01997 0.01991 2.73663 D4 -0.48395 0.00024 0.00000 0.04421 0.04416 -0.43978 D5 -1.55446 0.00024 0.00000 0.03031 0.03034 -1.52412 D6 1.52805 0.00060 0.00000 0.05456 0.05460 1.58265 D7 1.09902 0.00020 0.00000 0.02899 0.02898 1.12799 D8 -2.10166 0.00057 0.00000 0.05323 0.05323 -2.04842 D9 -0.28039 0.00018 0.00000 -0.00841 -0.00835 -0.28874 D10 -2.41784 0.00025 0.00000 -0.00899 -0.00895 -2.42679 D11 1.84137 0.00048 0.00000 -0.00575 -0.00571 1.83566 D12 -2.43352 -0.00025 0.00000 -0.01255 -0.01251 -2.44603 D13 1.71222 -0.00018 0.00000 -0.01312 -0.01310 1.69911 D14 -0.31176 0.00005 0.00000 -0.00989 -0.00987 -0.32163 D15 1.82521 -0.00014 0.00000 -0.01221 -0.01218 1.81303 D16 -0.31224 -0.00007 0.00000 -0.01279 -0.01278 -0.32502 D17 -2.33621 0.00016 0.00000 -0.00955 -0.00954 -2.34576 D18 -0.03487 -0.00031 0.00000 -0.01474 -0.01472 -0.04959 D19 3.08098 0.00071 0.00000 0.03049 0.03067 3.11165 D20 -3.11548 -0.00066 0.00000 -0.03961 -0.03967 3.12804 D21 0.00037 0.00035 0.00000 0.00563 0.00572 0.00610 D22 -0.71852 0.00039 0.00000 -0.00879 -0.00874 -0.72726 D23 1.38843 0.00119 0.00000 -0.00092 -0.00089 1.38754 D24 -2.81962 0.00068 0.00000 0.00037 0.00043 -2.81919 D25 2.44826 -0.00062 0.00000 -0.05316 -0.05306 2.39519 D26 -1.72798 0.00018 0.00000 -0.04529 -0.04521 -1.77319 D27 0.34716 -0.00033 0.00000 -0.04400 -0.04389 0.30327 D28 0.91922 0.00022 0.00000 0.02542 0.02547 0.94469 D29 3.05161 0.00057 0.00000 0.02673 0.02676 3.07837 D30 -1.19365 0.00063 0.00000 0.02732 0.02733 -1.16632 D31 -1.19578 0.00009 0.00000 0.02803 0.02810 -1.16768 D32 0.93661 0.00044 0.00000 0.02935 0.02939 0.96601 D33 2.97454 0.00049 0.00000 0.02993 0.02996 3.00450 D34 3.02625 0.00005 0.00000 0.02135 0.02143 3.04768 D35 -1.12454 0.00039 0.00000 0.02267 0.02272 -1.10182 D36 0.91338 0.00045 0.00000 0.02325 0.02329 0.93667 D37 -0.43443 -0.00023 0.00000 -0.01435 -0.01435 -0.44878 D38 -0.86920 -0.00042 0.00000 -0.01262 -0.01255 -0.88175 D39 1.69807 -0.00046 0.00000 -0.01657 -0.01657 1.68149 D40 -2.56594 -0.00025 0.00000 -0.00969 -0.00966 -2.57559 D41 -0.34763 -0.00029 0.00000 -0.03080 -0.03081 -0.37844 D42 -0.78240 -0.00047 0.00000 -0.02908 -0.02901 -0.81141 D43 1.78487 -0.00052 0.00000 -0.03302 -0.03303 1.75183 D44 -2.47914 -0.00030 0.00000 -0.02614 -0.02612 -2.50525 D45 -2.58263 0.00008 0.00000 -0.00948 -0.00946 -2.59209 D46 -3.01740 -0.00011 0.00000 -0.00775 -0.00766 -3.02506 D47 -0.45014 -0.00015 0.00000 -0.01170 -0.01168 -0.46182 D48 1.56905 0.00007 0.00000 -0.00481 -0.00477 1.56428 D49 1.65142 0.00024 0.00000 -0.01367 -0.01369 1.63773 D50 1.21665 0.00006 0.00000 -0.01194 -0.01189 1.20476 D51 -2.49927 0.00002 0.00000 -0.01589 -0.01591 -2.51518 D52 -0.48008 0.00023 0.00000 -0.00901 -0.00899 -0.48908 Item Value Threshold Converged? Maximum Force 0.004665 0.000450 NO RMS Force 0.000641 0.000300 NO Maximum Displacement 0.084790 0.001800 NO RMS Displacement 0.016544 0.001200 NO Predicted change in Energy=-2.776010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.592976 0.032490 0.175276 2 6 0 -0.856235 0.398716 -0.066276 3 6 0 -1.252125 1.654526 -0.136278 4 6 0 -0.271228 2.783588 0.087875 5 6 0 0.650221 2.416994 1.278785 6 6 0 1.351181 1.041241 1.099522 7 1 0 0.660201 -0.964358 0.596533 8 1 0 1.095163 -0.005552 -0.788075 9 1 0 -1.551209 -0.407307 -0.212377 10 1 0 -2.278146 1.901417 -0.335172 11 1 0 0.318836 2.951491 -0.810207 12 1 0 -0.800249 3.701420 0.314564 13 1 0 1.402940 3.183726 1.417438 14 1 0 0.032809 2.399255 2.169410 15 1 0 2.344438 1.196370 0.695039 16 1 0 1.477548 0.590361 2.076749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514161 0.000000 3 C 2.476381 1.318593 0.000000 4 C 2.884966 2.460409 1.512344 0.000000 5 C 2.628092 2.855179 2.490519 1.549751 0.000000 6 C 1.564187 2.577714 2.946273 2.586778 1.554406 7 H 1.084289 2.144030 3.324538 3.895304 3.449509 8 H 1.087053 2.119524 2.947959 3.227014 3.215371 9 H 2.222887 1.074248 2.084802 3.451133 3.878987 10 H 3.463638 2.086203 1.073887 2.232692 3.383195 11 H 3.093040 2.907041 2.145745 1.087621 2.181603 12 H 3.927025 3.325060 2.144114 1.083359 2.164101 13 H 3.482714 3.880923 3.435384 2.175015 1.083369 14 H 3.145144 3.129033 2.742604 2.138444 1.083847 15 H 2.166191 3.385286 3.719713 3.119234 2.168192 16 H 2.170089 3.174245 3.671655 3.438617 2.158195 6 7 8 9 10 6 C 0.000000 7 H 2.180110 0.000000 8 H 2.173555 1.739437 0.000000 9 H 3.499034 2.419705 2.737904 0.000000 10 H 3.996282 4.208874 3.901392 2.423577 0.000000 11 H 2.891688 4.174844 3.057332 3.890501 2.841238 12 H 3.510180 4.897132 4.306976 4.209899 2.417923 13 H 2.166563 4.293268 3.889796 4.927354 4.273916 14 H 2.174159 3.765827 3.957071 4.007345 3.444022 15 H 1.083619 2.741369 2.281431 4.309437 4.788184 16 H 1.083621 2.297008 2.951024 3.925406 4.652039 11 12 13 14 15 11 H 0.000000 12 H 1.754952 0.000000 13 H 2.488297 2.517614 0.000000 14 H 3.043829 2.414555 1.748747 0.000000 15 H 3.073968 4.038452 2.314707 2.994049 0.000000 16 H 3.905389 4.239380 2.676901 2.316884 1.740076 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 -1.369545 -0.518301 0.230985 2 6 0 -0.237234 -1.432089 -0.188000 3 6 0 1.024076 -1.056599 -0.105591 4 6 0 1.382489 0.338266 0.356014 5 6 0 0.404175 1.348017 -0.295930 6 6 0 -1.087873 0.996604 -0.038093 7 1 0 -2.287291 -0.809371 -0.267716 8 1 0 -1.539107 -0.659440 1.295416 9 1 0 -0.497990 -2.417513 -0.527047 10 1 0 1.819519 -1.723743 -0.380220 11 1 0 1.324843 0.400784 1.440305 12 1 0 2.396324 0.582293 0.062322 13 1 0 0.601921 2.348202 0.070425 14 1 0 0.601527 1.344575 -1.361653 15 1 0 -1.448131 1.567762 0.809387 16 1 0 -1.668147 1.311064 -0.897529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6161554 4.5522038 2.5566774 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.1561111503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720029451 A.U. after 12 cycles Convg = 0.5319D-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 -0.000945198 0.000645579 -0.000487835 2 6 -0.000976676 0.001520035 0.000741226 3 6 0.000528714 -0.002540045 0.000072848 4 6 0.001298342 -0.001793244 0.001735881 5 6 -0.001070024 -0.000117237 -0.001596806 6 6 0.000513550 0.000521004 0.000309431 7 1 -0.000384554 0.000578474 -0.000180519 8 1 0.000072618 0.000190875 0.000053004 9 1 -0.000241680 0.000131472 -0.000011543 10 1 0.000026197 -0.000416353 -0.000330956 11 1 0.000519596 0.000312371 0.000958632 12 1 0.000474681 0.000660861 -0.001006297 13 1 0.000069852 0.000647726 0.000397253 14 1 0.000246776 -0.001022340 -0.000226397 15 1 -0.000252198 0.000284673 -0.000349731 16 1 0.000120003 0.000396147 -0.000078189 ------------------------------------------------------------------- Cartesian Forces: Max 0.002540045 RMS 0.000796044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003053738 RMS 0.000503895 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00307 0.00019 0.01151 0.01226 0.01583 Eigenvalues --- 0.02226 0.02727 0.03530 0.03920 0.04606 Eigenvalues --- 0.05126 0.05434 0.05802 0.06832 0.07141 Eigenvalues --- 0.07614 0.08912 0.09890 0.10152 0.11693 Eigenvalues --- 0.11853 0.14091 0.14581 0.15994 0.16009 Eigenvalues --- 0.17560 0.19373 0.20177 0.25376 0.27429 Eigenvalues --- 0.28047 0.29843 0.31576 0.31582 0.31583 Eigenvalues --- 0.31600 0.31623 0.32141 0.33150 0.37231 Eigenvalues --- 0.37245 0.442121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D26 D27 D6 D5 D23 1 0.22216 0.20032 -0.20011 -0.19508 0.18525 D15 D2 D17 D8 D1 1 0.18357 -0.18314 0.18310 -0.18061 -0.17810 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03929 0.00551 -0.00080 -0.00307 2 R2 0.04206 -0.00532 -0.00084 0.00019 3 R3 -0.06915 0.00408 -0.00014 0.01151 4 R4 -0.00119 0.00050 0.00034 0.01226 5 R5 0.07154 -0.00596 0.00009 0.01583 6 R6 -0.01028 0.02834 -0.00026 0.02226 7 R7 -0.00387 0.00214 -0.00014 0.02727 8 R8 -0.00123 -0.01229 0.00019 0.03530 9 R9 -0.00385 0.00228 0.00011 0.03920 10 R10 -0.07664 0.02419 0.00010 0.04606 11 R11 -0.00123 0.00318 0.00016 0.05126 12 R12 0.00484 -0.00159 -0.00070 0.05434 13 R13 0.02729 0.00679 -0.00006 0.05802 14 R14 0.11517 -0.02103 0.00012 0.06832 15 R15 -0.00094 -0.00353 0.00050 0.07141 16 R16 -0.00097 0.00553 0.00043 0.07614 17 R17 0.14468 0.01380 -0.00096 0.08912 18 R18 -0.00095 0.00023 0.00010 0.09890 19 R19 0.03033 0.00115 -0.00062 0.10152 20 A1 -0.05597 0.01185 -0.00013 0.11693 21 A2 -0.06186 -0.01108 -0.00086 0.11853 22 A3 0.03287 -0.00784 0.00057 0.14091 23 A4 0.07946 0.09386 -0.00182 0.14581 24 A5 0.11432 0.01118 0.00065 0.15994 25 A6 0.01804 0.01177 0.00058 0.16009 26 A7 -0.04804 -0.01789 -0.00119 0.17560 27 A8 0.07278 -0.01504 -0.00008 0.19373 28 A9 -0.09998 -0.06161 -0.00138 0.20177 29 A10 0.04324 0.04629 -0.00043 0.25376 30 A11 -0.01894 -0.03092 0.00063 0.27429 31 A12 -0.02306 -0.01551 -0.00036 0.28047 32 A13 0.00076 0.03027 -0.00045 0.29843 33 A14 -0.00225 -0.00378 -0.00012 0.31576 34 A15 0.00136 -0.02587 -0.00009 0.31582 35 A16 0.00499 0.01660 -0.00018 0.31583 36 A17 0.00553 -0.01615 -0.00043 0.31600 37 A18 -0.00974 -0.02736 0.00013 0.31623 38 A19 -0.19011 0.05193 0.00133 0.32141 39 A20 0.12945 -0.02975 -0.00101 0.33150 40 A21 0.06030 0.00434 -0.00006 0.37231 41 A22 0.02831 0.04171 -0.00046 0.37245 42 A23 0.05945 -0.00656 -0.00338 0.44212 43 A24 0.01034 -0.00424 0.000001000.00000 44 A25 -0.00794 0.04016 0.000001000.00000 45 A26 -0.04640 -0.01803 0.000001000.00000 46 A27 0.05721 -0.01104 0.000001000.00000 47 A28 0.06351 0.04643 0.000001000.00000 48 A29 0.00780 -0.06441 0.000001000.00000 49 A30 -0.11477 -0.00353 0.000001000.00000 50 A31 0.02455 0.02357 0.000001000.00000 51 A32 -0.03010 -0.00408 0.000001000.00000 52 A33 0.00880 -0.00151 0.000001000.00000 53 A34 -0.02102 -0.04685 0.000001000.00000 54 A35 0.02372 -0.00429 0.000001000.00000 55 A36 0.19660 -0.01192 0.000001000.00000 56 A37 -0.02369 0.07497 0.000001000.00000 57 A38 0.02102 -0.02353 0.000001000.00000 58 A39 -0.24676 -0.00348 0.000001000.00000 59 D1 -0.07023 -0.17810 0.000001000.00000 60 D2 -0.03029 -0.18314 0.000001000.00000 61 D3 -0.00827 -0.16333 0.000001000.00000 62 D4 0.03167 -0.16836 0.000001000.00000 63 D5 -0.08039 -0.19508 0.000001000.00000 64 D6 -0.04045 -0.20011 0.000001000.00000 65 D7 -0.09235 -0.17558 0.000001000.00000 66 D8 -0.05241 -0.18061 0.000001000.00000 67 D9 -0.00895 0.17746 0.000001000.00000 68 D10 -0.03382 0.16988 0.000001000.00000 69 D11 0.26961 0.17700 0.000001000.00000 70 D12 0.02479 0.17493 0.000001000.00000 71 D13 -0.00008 0.16735 0.000001000.00000 72 D14 0.30335 0.17447 0.000001000.00000 73 D15 0.00914 0.18357 0.000001000.00000 74 D16 -0.01573 0.17599 0.000001000.00000 75 D17 0.28770 0.18310 0.000001000.00000 76 D18 0.07289 0.02743 0.000001000.00000 77 D19 0.08091 -0.01024 0.000001000.00000 78 D20 0.03141 0.03288 0.000001000.00000 79 D21 0.03943 -0.00478 0.000001000.00000 80 D22 -0.03316 0.12069 0.000001000.00000 81 D23 -0.26098 0.18525 0.000001000.00000 82 D24 -0.18910 0.16342 0.000001000.00000 83 D25 -0.04102 0.15760 0.000001000.00000 84 D26 -0.26884 0.22216 0.000001000.00000 85 D27 -0.19695 0.20032 0.000001000.00000 86 D28 -0.04502 -0.10229 0.000001000.00000 87 D29 -0.04171 -0.10119 0.000001000.00000 88 D30 -0.14084 -0.11129 0.000001000.00000 89 D31 0.06319 -0.12524 0.000001000.00000 90 D32 0.06650 -0.12414 0.000001000.00000 91 D33 -0.03263 -0.13425 0.000001000.00000 92 D34 0.02405 -0.14345 0.000001000.00000 93 D35 0.02736 -0.14235 0.000001000.00000 94 D36 -0.07177 -0.15246 0.000001000.00000 95 D37 0.06187 -0.04925 0.000001000.00000 96 D38 0.10813 -0.12256 0.000001000.00000 97 D39 0.05793 -0.04132 0.000001000.00000 98 D40 -0.11430 -0.05437 0.000001000.00000 99 D41 0.03819 0.06258 0.000001000.00000 100 D42 0.08445 -0.01073 0.000001000.00000 101 D43 0.03425 0.07051 0.000001000.00000 102 D44 -0.13799 0.05746 0.000001000.00000 103 D45 -0.00015 -0.05630 0.000001000.00000 104 D46 0.04611 -0.12961 0.000001000.00000 105 D47 -0.00409 -0.04837 0.000001000.00000 106 D48 -0.17632 -0.06143 0.000001000.00000 107 D49 0.13276 -0.03506 0.000001000.00000 108 D50 0.17902 -0.10837 0.000001000.00000 109 D51 0.12882 -0.02713 0.000001000.00000 110 D52 -0.04341 -0.04019 0.000001000.00000 RFO step: Lambda0=1.938575272D-04 Lambda=-8.25709146D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05387324 RMS(Int)= 0.00502693 Iteration 2 RMS(Cart)= 0.00377612 RMS(Int)= 0.00138283 Iteration 3 RMS(Cart)= 0.00001651 RMS(Int)= 0.00138273 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86135 -0.00064 0.00000 -0.00136 -0.00117 2.86018 R2 2.95589 0.00025 0.00000 0.00798 0.00590 2.96179 R3 2.04901 -0.00042 0.00000 -0.00179 0.00191 2.05092 R4 2.05423 -0.00002 0.00000 -0.00017 -0.00017 2.05407 R5 4.10087 0.00013 0.00000 0.01687 0.01548 4.11635 R6 2.49178 -0.00305 0.00000 -0.00545 -0.00376 2.48802 R7 2.03003 0.00006 0.00000 0.00198 0.00198 2.03202 R8 2.85792 0.00081 0.00000 0.00147 0.00306 2.86098 R9 2.02935 -0.00006 0.00000 0.00014 0.00014 2.02949 R10 2.92860 -0.00183 0.00000 -0.01307 -0.01366 2.91494 R11 2.05531 -0.00046 0.00000 -0.00050 -0.00050 2.05480 R12 2.04725 0.00061 0.00000 0.00094 0.00196 2.04921 R13 2.93740 -0.00162 0.00000 -0.01194 -0.01356 2.92384 R14 4.08956 -0.00050 0.00000 0.01052 0.01056 4.10012 R15 2.04727 0.00056 0.00000 0.00278 0.00278 2.05005 R16 2.04817 -0.00031 0.00000 -0.00118 -0.00118 2.04700 R17 4.11981 -0.00019 0.00000 0.01506 0.01373 4.13354 R18 2.04774 -0.00006 0.00000 0.00008 0.00008 2.04783 R19 2.04775 -0.00033 0.00000 -0.00009 0.00224 2.04999 A1 1.98473 0.00068 0.00000 0.00844 0.00652 1.99126 A2 1.92163 -0.00040 0.00000 -0.00786 -0.00619 1.91544 A3 1.88519 -0.00017 0.00000 -0.00142 -0.00092 1.88428 A4 2.05753 0.00048 0.00000 0.06869 0.06650 2.12403 A5 1.91058 -0.00007 0.00000 0.00673 0.00514 1.91572 A6 1.89893 -0.00021 0.00000 -0.00868 -0.00763 1.89130 A7 1.85822 0.00015 0.00000 0.00225 0.00274 1.86096 A8 1.44108 0.00006 0.00000 -0.00836 -0.00716 1.43392 A9 2.21080 -0.00020 0.00000 -0.06069 -0.06083 2.14997 A10 2.12490 -0.00071 0.00000 0.00495 0.00344 2.12833 A11 2.04813 0.00061 0.00000 -0.00269 -0.00209 2.04604 A12 2.10963 0.00009 0.00000 -0.00146 -0.00084 2.10879 A13 2.10414 0.00017 0.00000 -0.00346 -0.00365 2.10049 A14 2.11256 -0.00050 0.00000 -0.00179 -0.00181 2.11075 A15 2.06633 0.00033 0.00000 0.00563 0.00562 2.07194 A16 1.89963 0.00062 0.00000 -0.01871 -0.02115 1.87848 A17 1.92276 0.00062 0.00000 0.00928 0.01002 1.93278 A18 1.92494 -0.00049 0.00000 0.00028 0.00202 1.92696 A19 1.92674 -0.00102 0.00000 -0.01012 -0.00972 1.91702 A20 1.90705 0.00048 0.00000 0.01543 0.01538 1.92243 A21 1.88275 -0.00022 0.00000 0.00419 0.00372 1.88647 A22 1.97020 -0.00046 0.00000 -0.01965 -0.02221 1.94798 A23 1.92202 0.00003 0.00000 0.01188 0.01243 1.93445 A24 1.87196 0.00042 0.00000 0.00096 0.00131 1.87327 A25 2.45935 -0.00032 0.00000 -0.01791 -0.02298 2.43637 A26 1.90480 0.00040 0.00000 -0.00341 -0.00280 1.90200 A27 1.91470 -0.00038 0.00000 0.00792 0.00944 1.92414 A28 1.67363 -0.00018 0.00000 -0.01820 -0.01696 1.65667 A29 1.56483 0.00052 0.00000 0.03591 0.03707 1.60190 A30 1.87780 0.00000 0.00000 0.00349 0.00301 1.88081 A31 2.00461 -0.00036 0.00000 -0.00657 -0.00881 1.99581 A32 1.89238 0.00020 0.00000 0.00192 0.00323 1.89561 A33 1.89764 0.00011 0.00000 0.00709 0.00618 1.90382 A34 2.34326 -0.00040 0.00000 -0.05408 -0.05730 2.28596 A35 1.90677 0.00001 0.00000 -0.00801 -0.00710 1.89967 A36 1.89320 -0.00002 0.00000 0.00590 0.00722 1.90043 A37 1.91357 0.00025 0.00000 0.06472 0.06557 1.97914 A38 1.43260 0.00019 0.00000 -0.00782 -0.00640 1.42621 A39 1.86429 0.00008 0.00000 0.00015 -0.00022 1.86407 D1 0.58537 0.00026 0.00000 -0.06707 -0.06669 0.51868 D2 -2.59105 -0.00013 0.00000 -0.04106 -0.04008 -2.63113 D3 2.73663 0.00035 0.00000 -0.05813 -0.05997 2.67666 D4 -0.43978 -0.00005 0.00000 -0.03212 -0.03337 -0.47315 D5 -1.52412 0.00022 0.00000 -0.06048 -0.06055 -1.58467 D6 1.58265 -0.00018 0.00000 -0.03447 -0.03394 1.54871 D7 1.12799 0.00031 0.00000 -0.07040 -0.07345 1.05455 D8 -2.04842 -0.00009 0.00000 -0.04439 -0.04684 -2.09526 D9 -0.28874 -0.00002 0.00000 0.12168 0.12206 -0.16668 D10 -2.42679 0.00005 0.00000 0.13518 0.13485 -2.29194 D11 1.83566 -0.00021 0.00000 0.13018 0.13003 1.96569 D12 -2.44603 0.00007 0.00000 0.12077 0.12152 -2.32451 D13 1.69911 0.00015 0.00000 0.13426 0.13430 1.83342 D14 -0.32163 -0.00011 0.00000 0.12927 0.12948 -0.19214 D15 1.81303 0.00005 0.00000 0.11922 0.11971 1.93274 D16 -0.32502 0.00013 0.00000 0.13272 0.13250 -0.19252 D17 -2.34576 -0.00014 0.00000 0.12772 0.12767 -2.21808 D18 -0.04959 -0.00058 0.00000 0.02026 0.01927 -0.03033 D19 3.11165 -0.00070 0.00000 -0.00279 -0.00264 3.10901 D20 3.12804 -0.00018 0.00000 -0.00664 -0.00826 3.11977 D21 0.00610 -0.00030 0.00000 -0.02969 -0.03017 -0.02408 D22 -0.72726 0.00012 0.00000 -0.02957 -0.02865 -0.75591 D23 1.38754 -0.00035 0.00000 -0.04818 -0.04781 1.33973 D24 -2.81919 -0.00055 0.00000 -0.03702 -0.03555 -2.85473 D25 2.39519 0.00023 0.00000 -0.00719 -0.00731 2.38789 D26 -1.77319 -0.00024 0.00000 -0.02580 -0.02647 -1.79966 D27 0.30327 -0.00044 0.00000 -0.01464 -0.01420 0.28907 D28 0.94469 0.00006 0.00000 0.08942 0.09015 1.03484 D29 3.07837 0.00028 0.00000 0.07995 0.08000 -3.12481 D30 -1.16632 0.00054 0.00000 0.09099 0.09108 -1.07524 D31 -1.16768 -0.00047 0.00000 0.09621 0.09693 -1.07075 D32 0.96601 -0.00025 0.00000 0.08674 0.08678 1.05278 D33 3.00450 0.00001 0.00000 0.09777 0.09786 3.10236 D34 3.04768 0.00013 0.00000 0.08770 0.08884 3.13652 D35 -1.10182 0.00035 0.00000 0.07823 0.07869 -1.02313 D36 0.93667 0.00060 0.00000 0.08926 0.08977 1.02645 D37 -0.44878 -0.00017 0.00000 -0.13558 -0.13737 -0.58615 D38 -0.88175 0.00002 0.00000 -0.17490 -0.17225 -1.05399 D39 1.68149 -0.00015 0.00000 -0.14381 -0.14461 1.53688 D40 -2.57559 -0.00006 0.00000 -0.14473 -0.14478 -2.72037 D41 -0.37844 -0.00028 0.00000 -0.20326 -0.20404 -0.58248 D42 -0.81141 -0.00008 0.00000 -0.24258 -0.23891 -1.05032 D43 1.75183 -0.00026 0.00000 -0.21150 -0.21128 1.54055 D44 -2.50525 -0.00016 0.00000 -0.21241 -0.21145 -2.71670 D45 -2.59209 -0.00019 0.00000 -0.13489 -0.13625 -2.72834 D46 -3.02506 0.00001 0.00000 -0.17421 -0.17112 3.08700 D47 -0.46182 -0.00017 0.00000 -0.14313 -0.14349 -0.60531 D48 1.56428 -0.00007 0.00000 -0.14404 -0.14365 1.42063 D49 1.63773 -0.00021 0.00000 -0.14171 -0.14374 1.49400 D50 1.20476 -0.00001 0.00000 -0.18103 -0.17861 1.02615 D51 -2.51518 -0.00019 0.00000 -0.14995 -0.15098 -2.66616 D52 -0.48908 -0.00009 0.00000 -0.15086 -0.15115 -0.64022 Item Value Threshold Converged? Maximum Force 0.003054 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.239009 0.001800 NO RMS Displacement 0.055351 0.001200 NO Predicted change in Energy=-5.325660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579865 0.025868 0.196377 2 6 0 -0.860243 0.408913 -0.068518 3 6 0 -1.245328 1.666058 -0.137384 4 6 0 -0.250118 2.784407 0.088317 5 6 0 0.619738 2.397782 1.302089 6 6 0 1.368851 1.064936 1.064881 7 1 0 0.618726 -0.951024 0.667593 8 1 0 1.082710 -0.071102 -0.762391 9 1 0 -1.564629 -0.391536 -0.207753 10 1 0 -2.265818 1.919742 -0.355640 11 1 0 0.379169 2.922474 -0.787625 12 1 0 -0.767453 3.717624 0.281666 13 1 0 1.343862 3.175291 1.521186 14 1 0 -0.039810 2.310085 2.156889 15 1 0 2.313574 1.276283 0.577894 16 1 0 1.604026 0.618577 2.025225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513540 0.000000 3 C 2.476478 1.316604 0.000000 4 C 2.882722 2.457605 1.513964 0.000000 5 C 2.617282 2.832756 2.466977 1.542522 0.000000 6 C 1.567310 2.585308 2.939509 2.555644 1.547228 7 H 1.085299 2.139775 3.312370 3.878646 3.408384 8 H 1.086964 2.118240 2.971215 3.264057 3.251432 9 H 2.221802 1.075298 2.083410 3.449958 3.851153 10 H 3.462570 2.083431 1.073961 2.237809 3.361997 11 H 3.065756 2.893310 2.154155 1.087354 2.167967 12 H 3.930852 3.328484 2.147764 1.084394 2.169688 13 H 3.501096 3.877897 3.425280 2.178687 1.084841 14 H 3.073313 3.039737 2.670530 2.132650 1.083225 15 H 2.171368 3.353102 3.650935 3.014406 2.156687 16 H 2.178278 3.240423 3.727319 3.446779 2.158082 6 7 8 9 10 6 C 0.000000 7 H 2.187377 0.000000 8 H 2.170572 1.741953 0.000000 9 H 3.513718 2.417912 2.723730 0.000000 10 H 3.994920 4.196295 3.916828 2.419823 0.000000 11 H 2.803871 4.144759 3.075240 3.885520 2.861474 12 H 3.494848 4.885355 4.343685 4.214287 2.425621 13 H 2.159268 4.275619 3.977687 4.916382 4.257777 14 H 2.174213 3.645065 3.930941 3.900687 3.379390 15 H 1.083664 2.800259 2.264252 4.294104 4.717664 16 H 1.084806 2.297308 2.918601 4.005858 4.726229 11 12 13 14 15 11 H 0.000000 12 H 1.757949 0.000000 13 H 2.514986 2.507624 0.000000 14 H 3.036564 2.455012 1.751356 0.000000 15 H 2.883836 3.942159 2.331603 3.016685 0.000000 16 H 3.836710 4.274108 2.618880 2.362358 1.740920 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 -1.376995 -0.510856 0.205017 2 6 0 -0.238789 -1.430659 -0.181312 3 6 0 1.020267 -1.055810 -0.093485 4 6 0 1.371634 0.342789 0.367545 5 6 0 0.410726 1.322215 -0.337262 6 6 0 -1.067241 1.011668 -0.000976 7 1 0 -2.270924 -0.781526 -0.347706 8 1 0 -1.599349 -0.675925 1.256113 9 1 0 -0.497667 -2.415465 -0.526862 10 1 0 1.816348 -1.731832 -0.343766 11 1 0 1.263341 0.431372 1.445861 12 1 0 2.398799 0.578315 0.111871 13 1 0 0.628885 2.346822 -0.055363 14 1 0 0.580080 1.229525 -1.403144 15 1 0 -1.340390 1.545378 0.901725 16 1 0 -1.696726 1.397248 -0.795887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6363278 4.5789361 2.5778057 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6712631005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720478211 A.U. after 11 cycles Convg = 0.3752D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000272973 -0.000717885 -0.000218108 2 6 -0.001511592 -0.000605499 0.003390081 3 6 0.000461495 0.000109171 -0.005464257 4 6 -0.001108430 -0.000800439 0.001866092 5 6 0.001200661 0.001688268 0.001213804 6 6 0.000274562 -0.000794952 0.001012422 7 1 -0.000022951 0.001193953 -0.000505290 8 1 -0.000133006 -0.000851160 0.000098909 9 1 0.000553582 0.000509931 -0.000680224 10 1 0.000043135 0.000028725 0.000547421 11 1 -0.000735733 0.000514550 0.000003218 12 1 0.001037886 -0.000200685 -0.000604750 13 1 -0.000503527 0.000256580 -0.000054633 14 1 0.000683493 -0.001151166 0.000728952 15 1 -0.000327192 0.000224209 -0.000637727 16 1 -0.000185354 0.000596398 -0.000695909 ------------------------------------------------------------------- Cartesian Forces: Max 0.005464257 RMS 0.001188945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001331461 RMS 0.000445278 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00392 0.00113 0.01148 0.01231 0.01599 Eigenvalues --- 0.02297 0.02825 0.03558 0.04000 0.04607 Eigenvalues --- 0.05197 0.05472 0.05838 0.06815 0.07162 Eigenvalues --- 0.07586 0.08675 0.09705 0.10052 0.11594 Eigenvalues --- 0.11772 0.14061 0.14409 0.16000 0.16014 Eigenvalues --- 0.17411 0.18897 0.20130 0.25411 0.27359 Eigenvalues --- 0.28024 0.29674 0.31576 0.31582 0.31583 Eigenvalues --- 0.31601 0.31623 0.32129 0.33118 0.37231 Eigenvalues --- 0.37245 0.441831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D6 D17 D26 D9 1 0.19871 -0.19837 0.19773 0.19492 0.19437 D11 D16 D8 D12 D14 1 0.19339 0.19228 -0.19170 0.19055 0.18958 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02104 0.00516 0.00094 -0.00392 2 R2 0.03143 -0.00457 -0.00018 0.00113 3 R3 -0.01624 0.00485 -0.00006 0.01148 4 R4 -0.00119 0.00025 0.00106 0.01231 5 R5 0.04922 -0.00850 -0.00109 0.01599 6 R6 -0.00907 0.02761 0.00014 0.02297 7 R7 -0.00422 0.00133 0.00073 0.02825 8 R8 0.02151 -0.00846 0.00062 0.03558 9 R9 -0.00413 0.00192 0.00102 0.04000 10 R10 -0.07784 0.02710 0.00063 0.04607 11 R11 -0.00122 0.00265 0.00093 0.05197 12 R12 -0.00654 -0.00238 -0.00072 0.05472 13 R13 0.03432 0.00356 -0.00053 0.05838 14 R14 0.13053 -0.01266 -0.00048 0.06815 15 R15 -0.00104 -0.00340 0.00050 0.07162 16 R16 -0.00093 0.00549 0.00030 0.07586 17 R17 0.14588 0.00945 0.00097 0.08675 18 R18 -0.00096 0.00037 -0.00074 0.09705 19 R19 0.04811 0.00172 -0.00053 0.10052 20 A1 -0.05559 0.00727 0.00113 0.11594 21 A2 -0.05496 -0.00535 -0.00111 0.11772 22 A3 0.01633 -0.00802 0.00037 0.14061 23 A4 0.08762 0.09672 -0.00064 0.14409 24 A5 0.09406 0.00717 -0.00001 0.16000 25 A6 0.02660 0.01383 -0.00007 0.16014 26 A7 -0.02531 -0.01661 0.00057 0.17411 27 A8 0.05784 -0.01132 0.00207 0.18897 28 A9 -0.09714 -0.07085 -0.00028 0.20130 29 A10 0.02303 0.04103 -0.00122 0.25411 30 A11 -0.01000 -0.02789 -0.00017 0.27359 31 A12 -0.01277 -0.01322 -0.00027 0.28024 32 A13 0.02244 0.02762 -0.00129 0.29674 33 A14 -0.01188 -0.00362 -0.00016 0.31576 34 A15 -0.01053 -0.02402 -0.00049 0.31582 35 A16 -0.02010 0.01824 0.00007 0.31583 36 A17 0.02655 -0.01863 0.00029 0.31601 37 A18 -0.03481 -0.02298 -0.00041 0.31623 38 A19 -0.19121 0.04661 -0.00054 0.32129 39 A20 0.14925 -0.02546 -0.00038 0.33118 40 A21 0.06947 0.00225 -0.00009 0.37231 41 A22 0.00729 0.03041 -0.00036 0.37245 42 A23 0.01263 -0.00224 0.00023 0.44183 43 A24 -0.02227 -0.00121 0.000001000.00000 44 A25 -0.04035 0.03601 0.000001000.00000 45 A26 -0.03055 -0.01407 0.000001000.00000 46 A27 0.09102 -0.01175 0.000001000.00000 47 A28 0.04325 0.03609 0.000001000.00000 48 A29 -0.02554 -0.04884 0.000001000.00000 49 A30 -0.05878 -0.00211 0.000001000.00000 50 A31 0.03645 0.01794 0.000001000.00000 51 A32 -0.13644 -0.00199 0.000001000.00000 52 A33 -0.00989 -0.00411 0.000001000.00000 53 A34 -0.00987 -0.06290 0.000001000.00000 54 A35 0.06381 -0.00329 0.000001000.00000 55 A36 0.19563 -0.00795 0.000001000.00000 56 A37 -0.09844 0.08390 0.000001000.00000 57 A38 0.00220 -0.01894 0.000001000.00000 58 A39 -0.16582 -0.00178 0.000001000.00000 59 D1 -0.06138 -0.17050 0.000001000.00000 60 D2 -0.02511 -0.18188 0.000001000.00000 61 D3 -0.02078 -0.15993 0.000001000.00000 62 D4 0.01549 -0.17130 0.000001000.00000 63 D5 -0.07115 -0.18700 0.000001000.00000 64 D6 -0.03489 -0.19837 0.000001000.00000 65 D7 -0.09170 -0.18033 0.000001000.00000 66 D8 -0.05543 -0.19170 0.000001000.00000 67 D9 0.01633 0.19437 0.000001000.00000 68 D10 0.01049 0.18795 0.000001000.00000 69 D11 0.28815 0.19339 0.000001000.00000 70 D12 0.05617 0.19055 0.000001000.00000 71 D13 0.05033 0.18413 0.000001000.00000 72 D14 0.32800 0.18958 0.000001000.00000 73 D15 0.02013 0.19871 0.000001000.00000 74 D16 0.01430 0.19228 0.000001000.00000 75 D17 0.29196 0.19773 0.000001000.00000 76 D18 0.05366 0.00948 0.000001000.00000 77 D19 0.07511 -0.00541 0.000001000.00000 78 D20 0.01609 0.02131 0.000001000.00000 79 D21 0.03753 0.00642 0.000001000.00000 80 D22 -0.03810 0.12314 0.000001000.00000 81 D23 -0.26822 0.18039 0.000001000.00000 82 D24 -0.18697 0.15632 0.000001000.00000 83 D25 -0.05907 0.13767 0.000001000.00000 84 D26 -0.28919 0.19492 0.000001000.00000 85 D27 -0.20793 0.17085 0.000001000.00000 86 D28 -0.01567 -0.08089 0.000001000.00000 87 D29 -0.04085 -0.07942 0.000001000.00000 88 D30 -0.11776 -0.08390 0.000001000.00000 89 D31 0.07584 -0.09655 0.000001000.00000 90 D32 0.05066 -0.09509 0.000001000.00000 91 D33 -0.02625 -0.09957 0.000001000.00000 92 D34 0.01689 -0.11251 0.000001000.00000 93 D35 -0.00828 -0.11104 0.000001000.00000 94 D36 -0.08519 -0.11552 0.000001000.00000 95 D37 0.00058 -0.08056 0.000001000.00000 96 D38 0.01719 -0.14205 0.000001000.00000 97 D39 -0.10346 -0.07337 0.000001000.00000 98 D40 -0.15878 -0.08164 0.000001000.00000 99 D41 -0.01215 0.00108 0.000001000.00000 100 D42 0.00446 -0.06042 0.000001000.00000 101 D43 -0.11619 0.00827 0.000001000.00000 102 D44 -0.17151 0.00000 0.000001000.00000 103 D45 0.00092 -0.08817 0.000001000.00000 104 D46 0.01752 -0.14966 0.000001000.00000 105 D47 -0.10312 -0.08098 0.000001000.00000 106 D48 -0.15844 -0.08925 0.000001000.00000 107 D49 0.03742 -0.07024 0.000001000.00000 108 D50 0.05402 -0.13174 0.000001000.00000 109 D51 -0.06662 -0.06306 0.000001000.00000 110 D52 -0.12194 -0.07133 0.000001000.00000 RFO step: Lambda0=2.147310058D-04 Lambda=-3.72084945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02481293 RMS(Int)= 0.00058335 Iteration 2 RMS(Cart)= 0.00050526 RMS(Int)= 0.00023767 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00023767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86018 0.00045 0.00000 0.00081 0.00069 2.86087 R2 2.96179 0.00073 0.00000 0.00590 0.00560 2.96739 R3 2.05092 -0.00100 0.00000 -0.00447 -0.00407 2.04685 R4 2.05407 -0.00007 0.00000 -0.00055 -0.00055 2.05352 R5 4.11635 0.00008 0.00000 0.00512 0.00499 4.12134 R6 2.48802 0.00018 0.00000 -0.00708 -0.00688 2.48114 R7 2.03202 -0.00065 0.00000 -0.00237 -0.00237 2.02965 R8 2.86098 0.00038 0.00000 0.00517 0.00550 2.86648 R9 2.02949 -0.00015 0.00000 -0.00109 -0.00109 2.02840 R10 2.91494 0.00093 0.00000 -0.00182 -0.00188 2.91307 R11 2.05480 -0.00036 0.00000 -0.00169 -0.00169 2.05311 R12 2.04921 -0.00057 0.00000 -0.00108 -0.00083 2.04838 R13 2.92384 0.00006 0.00000 -0.00209 -0.00221 2.92162 R14 4.10012 0.00004 0.00000 0.01148 0.01139 4.11151 R15 2.05005 -0.00016 0.00000 0.00045 0.00045 2.05050 R16 2.04700 0.00025 0.00000 -0.00061 -0.00061 2.04639 R17 4.13354 -0.00030 0.00000 -0.00152 -0.00168 4.13187 R18 2.04783 0.00005 0.00000 0.00010 0.00010 2.04793 R19 2.04999 -0.00087 0.00000 -0.00287 -0.00264 2.04735 A1 1.99126 0.00032 0.00000 -0.00162 -0.00210 1.98915 A2 1.91544 0.00010 0.00000 0.00494 0.00532 1.92076 A3 1.88428 -0.00042 0.00000 -0.00069 -0.00067 1.88361 A4 2.12403 0.00036 0.00000 -0.01980 -0.02013 2.10389 A5 1.91572 -0.00015 0.00000 -0.00248 -0.00263 1.91309 A6 1.89130 0.00031 0.00000 -0.00130 -0.00107 1.89024 A7 1.86096 -0.00020 0.00000 0.00128 0.00129 1.86225 A8 1.43392 0.00009 0.00000 0.00280 0.00295 1.43687 A9 2.14997 0.00010 0.00000 0.01594 0.01592 2.16589 A10 2.12833 -0.00024 0.00000 -0.01213 -0.01274 2.11560 A11 2.04604 0.00014 0.00000 0.00777 0.00777 2.05381 A12 2.10879 0.00010 0.00000 0.00410 0.00411 2.11290 A13 2.10049 -0.00017 0.00000 -0.00769 -0.00829 2.09219 A14 2.11075 0.00016 0.00000 0.00212 0.00153 2.11228 A15 2.07194 0.00001 0.00000 0.00569 0.00511 2.07705 A16 1.87848 0.00117 0.00000 0.00378 0.00347 1.88195 A17 1.93278 -0.00052 0.00000 -0.00147 -0.00135 1.93144 A18 1.92696 0.00000 0.00000 0.01291 0.01305 1.94001 A19 1.91702 -0.00020 0.00000 -0.01932 -0.01938 1.89764 A20 1.92243 -0.00026 0.00000 0.01016 0.01004 1.93246 A21 1.88647 -0.00020 0.00000 -0.00606 -0.00617 1.88031 A22 1.94798 -0.00079 0.00000 -0.01385 -0.01392 1.93406 A23 1.93445 -0.00004 0.00000 -0.00030 -0.00034 1.93411 A24 1.87327 0.00080 0.00000 0.00680 0.00679 1.88005 A25 2.43637 -0.00089 0.00000 -0.01743 -0.01819 2.41818 A26 1.90200 0.00075 0.00000 0.00889 0.00874 1.91074 A27 1.92414 -0.00060 0.00000 -0.00131 -0.00101 1.92313 A28 1.65667 -0.00014 0.00000 -0.01664 -0.01641 1.64026 A29 1.60190 0.00107 0.00000 0.02889 0.02907 1.63097 A30 1.88081 -0.00012 0.00000 0.00008 0.00005 1.88086 A31 1.99581 0.00034 0.00000 -0.00735 -0.00765 1.98815 A32 1.89561 -0.00031 0.00000 0.00132 0.00139 1.89700 A33 1.90382 0.00006 0.00000 0.00145 0.00142 1.90524 A34 2.28596 0.00007 0.00000 0.00844 0.00794 2.29391 A35 1.89967 0.00009 0.00000 0.00221 0.00242 1.90209 A36 1.90043 -0.00045 0.00000 -0.00100 -0.00091 1.89951 A37 1.97914 -0.00018 0.00000 -0.01562 -0.01553 1.96361 A38 1.42621 0.00024 0.00000 0.00553 0.00573 1.43194 A39 1.86407 0.00028 0.00000 0.00416 0.00410 1.86817 D1 0.51868 0.00026 0.00000 0.06889 0.06899 0.58767 D2 -2.63113 -0.00031 0.00000 0.03243 0.03259 -2.59854 D3 2.67666 0.00037 0.00000 0.06828 0.06813 2.74479 D4 -0.47315 -0.00020 0.00000 0.03183 0.03173 -0.44142 D5 -1.58467 -0.00004 0.00000 0.07206 0.07215 -1.51251 D6 1.54871 -0.00061 0.00000 0.03561 0.03575 1.58446 D7 1.05455 0.00005 0.00000 0.06941 0.06910 1.12365 D8 -2.09526 -0.00052 0.00000 0.03296 0.03270 -2.06256 D9 -0.16668 0.00058 0.00000 -0.03368 -0.03347 -0.20015 D10 -2.29194 0.00046 0.00000 -0.03253 -0.03244 -2.32437 D11 1.96569 0.00026 0.00000 -0.03899 -0.03887 1.92682 D12 -2.32451 0.00033 0.00000 -0.03708 -0.03691 -2.36142 D13 1.83342 0.00021 0.00000 -0.03593 -0.03587 1.79754 D14 -0.19214 0.00002 0.00000 -0.04239 -0.04231 -0.23445 D15 1.93274 0.00047 0.00000 -0.03653 -0.03642 1.89631 D16 -0.19252 0.00036 0.00000 -0.03538 -0.03539 -0.22791 D17 -2.21808 0.00016 0.00000 -0.04184 -0.04182 -2.25990 D18 -0.03033 -0.00133 0.00000 -0.05657 -0.05649 -0.08682 D19 3.10901 -0.00009 0.00000 0.00824 0.00834 3.11734 D20 3.11977 -0.00074 0.00000 -0.01883 -0.01887 3.10090 D21 -0.02408 0.00050 0.00000 0.04597 0.04596 0.02188 D22 -0.75591 0.00112 0.00000 0.00693 0.00719 -0.74872 D23 1.33973 0.00130 0.00000 -0.01514 -0.01504 1.32469 D24 -2.85473 0.00071 0.00000 -0.01530 -0.01514 -2.86987 D25 2.38789 -0.00010 0.00000 -0.05644 -0.05632 2.33156 D26 -1.79966 0.00009 0.00000 -0.07852 -0.07855 -1.87820 D27 0.28907 -0.00050 0.00000 -0.07867 -0.07865 0.21042 D28 1.03484 -0.00052 0.00000 0.02402 0.02432 1.05916 D29 -3.12481 -0.00014 0.00000 0.02560 0.02565 -3.09916 D30 -1.07524 0.00017 0.00000 0.02955 0.02955 -1.04569 D31 -1.07075 -0.00049 0.00000 0.03478 0.03503 -1.03572 D32 1.05278 -0.00011 0.00000 0.03636 0.03637 1.08915 D33 3.10236 0.00020 0.00000 0.04030 0.04026 -3.14056 D34 3.13652 0.00004 0.00000 0.04794 0.04847 -3.09820 D35 -1.02313 0.00042 0.00000 0.04952 0.04980 -0.97333 D36 1.02645 0.00073 0.00000 0.05347 0.05370 1.08014 D37 -0.58615 0.00002 0.00000 -0.00325 -0.00357 -0.58972 D38 -1.05399 0.00002 0.00000 0.01110 0.01113 -1.04286 D39 1.53688 -0.00008 0.00000 -0.00491 -0.00519 1.53169 D40 -2.72037 0.00006 0.00000 0.00070 0.00053 -2.71984 D41 -0.58248 -0.00001 0.00000 -0.03806 -0.03778 -0.62026 D42 -1.05032 -0.00002 0.00000 -0.02371 -0.02308 -1.07341 D43 1.54055 -0.00011 0.00000 -0.03972 -0.03940 1.50115 D44 -2.71670 0.00002 0.00000 -0.03410 -0.03369 -2.75039 D45 -2.72834 0.00008 0.00000 0.00017 0.00011 -2.72822 D46 3.08700 0.00007 0.00000 0.01452 0.01481 3.10181 D47 -0.60531 -0.00003 0.00000 -0.00149 -0.00151 -0.60682 D48 1.42063 0.00011 0.00000 0.00412 0.00421 1.42483 D49 1.49400 0.00012 0.00000 -0.00450 -0.00464 1.48936 D50 1.02615 0.00011 0.00000 0.00985 0.01006 1.03622 D51 -2.66616 0.00002 0.00000 -0.00616 -0.00626 -2.67242 D52 -0.64022 0.00015 0.00000 -0.00055 -0.00054 -0.64077 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.094916 0.001800 NO RMS Displacement 0.024939 0.001200 NO Predicted change in Energy=-7.817599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579142 0.038453 0.183506 2 6 0 -0.871329 0.406971 -0.045048 3 6 0 -1.247094 1.661000 -0.145481 4 6 0 -0.239348 2.772078 0.080040 5 6 0 0.611130 2.395499 1.309342 6 6 0 1.367233 1.068597 1.068652 7 1 0 0.646417 -0.947725 0.626375 8 1 0 1.065910 -0.020875 -0.786236 9 1 0 -1.576737 -0.394128 -0.164238 10 1 0 -2.272841 1.918125 -0.329548 11 1 0 0.416773 2.874907 -0.779798 12 1 0 -0.734464 3.724097 0.233263 13 1 0 1.323212 3.180837 1.540817 14 1 0 -0.057867 2.296296 2.155080 15 1 0 2.314861 1.284804 0.589381 16 1 0 1.592124 0.615441 2.026698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513906 0.000000 3 C 2.464960 1.312963 0.000000 4 C 2.855405 2.451281 1.516874 0.000000 5 C 2.612316 2.826005 2.471638 1.541528 0.000000 6 C 1.570276 2.586356 2.942747 2.541713 1.546057 7 H 1.083146 2.142326 3.314602 3.862641 3.412453 8 H 1.086675 2.117855 2.930743 3.202299 3.230655 9 H 2.226178 1.074042 2.081482 3.445743 3.839300 10 H 3.454012 2.080567 1.073384 2.243233 3.351289 11 H 2.999965 2.879196 2.155083 1.086458 2.152234 12 H 3.913056 3.331593 2.159307 1.083954 2.175716 13 H 3.502928 3.876249 3.429282 2.177740 1.085079 14 H 3.064432 3.011948 2.666541 2.136609 1.082900 15 H 2.175050 3.365249 3.656373 2.999233 2.157472 16 H 2.180918 3.225553 3.724609 3.434363 2.155355 6 7 8 9 10 6 C 0.000000 7 H 2.186490 0.000000 8 H 2.172177 1.740832 0.000000 9 H 3.510918 2.423623 2.740399 0.000000 10 H 3.990840 4.201065 3.887872 2.420414 0.000000 11 H 2.753706 4.079531 2.967655 3.878091 2.890014 12 H 3.488077 4.887462 4.278498 4.222228 2.438216 13 H 2.164817 4.282438 3.966401 4.908900 4.245505 14 H 2.172207 3.654672 3.909411 3.863235 3.350000 15 H 1.083718 2.787339 2.270902 4.304799 4.721498 16 H 1.083411 2.301902 2.931620 3.982601 4.710291 11 12 13 14 15 11 H 0.000000 12 H 1.752930 0.000000 13 H 2.510076 2.497771 0.000000 14 H 3.028793 2.487927 1.751317 0.000000 15 H 2.829455 3.921142 2.341696 3.017345 0.000000 16 H 3.789862 4.277051 2.624814 2.358862 1.742491 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 -1.240472 -0.763455 0.220232 2 6 0 0.042931 -1.446716 -0.201600 3 6 0 1.204349 -0.845911 -0.083215 4 6 0 1.264612 0.597741 0.378458 5 6 0 0.149640 1.373337 -0.350648 6 6 0 -1.240358 0.790339 -0.006683 7 1 0 -2.083768 -1.206139 -0.295605 8 1 0 -1.387840 -0.953556 1.279952 9 1 0 -0.024566 -2.456171 -0.562171 10 1 0 2.114583 -1.341436 -0.362646 11 1 0 1.093632 0.665272 1.449250 12 1 0 2.234621 1.034681 0.170796 13 1 0 0.176001 2.425551 -0.086930 14 1 0 0.335006 1.294637 -1.414658 15 1 0 -1.612722 1.272236 0.889735 16 1 0 -1.929163 1.032910 -0.806987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6553655 4.5800952 2.5972373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.9903514695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720313250 A.U. after 13 cycles Convg = 0.3129D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001080439 -0.000057479 0.000991163 2 6 0.002010099 -0.004382308 -0.000730462 3 6 -0.001331088 0.006073881 0.001530075 4 6 -0.000430346 -0.000160025 -0.001310602 5 6 0.000240985 0.001372533 0.001367448 6 6 -0.000746360 -0.000974010 0.000977393 7 1 -0.000015567 -0.000083040 0.000009644 8 1 -0.000110089 -0.000721434 -0.000043986 9 1 0.000129382 -0.000266722 0.000036966 10 1 0.000145023 0.000702231 -0.001114659 11 1 -0.000895506 0.000859069 -0.001608227 12 1 -0.000237256 -0.000945201 0.000172458 13 1 -0.000139841 -0.000329012 -0.000359536 14 1 0.000334618 -0.000873645 0.000776529 15 1 -0.000351907 0.000007346 -0.000584669 16 1 0.000317413 -0.000222184 -0.000109535 ------------------------------------------------------------------- Cartesian Forces: Max 0.006073881 RMS 0.001330684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005657113 RMS 0.000707199 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00154 0.00261 0.01134 0.01226 0.01693 Eigenvalues --- 0.02337 0.02862 0.03546 0.04025 0.04615 Eigenvalues --- 0.05211 0.05508 0.05841 0.06860 0.07155 Eigenvalues --- 0.07591 0.08627 0.09615 0.09974 0.11532 Eigenvalues --- 0.11728 0.13985 0.14391 0.15991 0.15992 Eigenvalues --- 0.17441 0.18815 0.20200 0.25347 0.27390 Eigenvalues --- 0.27957 0.29749 0.31576 0.31582 0.31584 Eigenvalues --- 0.31602 0.31624 0.32088 0.33105 0.37231 Eigenvalues --- 0.37252 0.444701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D17 D16 D9 D12 1 0.21134 0.20725 0.20667 0.20660 0.20539 D11 D10 D14 D13 D46 1 0.20252 0.20193 0.20131 0.20073 -0.19929 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02052 0.00142 0.00072 -0.00154 2 R2 0.03075 0.00618 0.00076 0.00261 3 R3 -0.01907 0.00268 0.00037 0.01134 4 R4 -0.00118 -0.00010 -0.00016 0.01226 5 R5 0.04971 0.00689 0.00060 0.01693 6 R6 -0.00916 -0.00215 -0.00008 0.02337 7 R7 -0.00411 0.00032 -0.00028 0.02862 8 R8 0.02093 0.00626 0.00026 0.03546 9 R9 -0.00406 0.00001 -0.00041 0.04025 10 R10 -0.07406 0.00170 0.00021 0.04615 11 R11 -0.00117 -0.00209 0.00021 0.05211 12 R12 -0.01099 0.00114 0.00010 0.05508 13 R13 0.03468 -0.00608 -0.00024 0.05841 14 R14 0.12942 -0.00765 0.00030 0.06860 15 R15 -0.00107 0.00063 -0.00055 0.07155 16 R16 -0.00091 0.00138 0.00017 0.07591 17 R17 0.14683 0.01707 0.00165 0.08627 18 R18 -0.00097 0.00067 -0.00144 0.09615 19 R19 0.04625 -0.00015 -0.00025 0.09974 20 A1 -0.05641 0.01038 0.00057 0.11532 21 A2 -0.05477 -0.00892 0.00055 0.11728 22 A3 0.01651 -0.00246 -0.00095 0.13985 23 A4 0.08796 0.10331 0.00060 0.14391 24 A5 0.09654 0.00696 -0.00007 0.15991 25 A6 0.02522 0.00171 -0.00100 0.15992 26 A7 -0.02585 -0.00895 0.00110 0.17441 27 A8 0.05493 -0.01284 0.00034 0.18815 28 A9 -0.09586 -0.08505 0.00081 0.20200 29 A10 0.02832 0.03046 0.00021 0.25347 30 A11 -0.01172 -0.01886 -0.00106 0.27390 31 A12 -0.01515 -0.01258 0.00031 0.27957 32 A13 0.02150 0.02190 0.00087 0.29749 33 A14 -0.01430 -0.01244 0.00001 0.31576 34 A15 -0.00812 -0.01154 0.00000 0.31582 35 A16 -0.02087 0.01077 0.00020 0.31584 36 A17 0.02505 -0.00778 0.00046 0.31602 37 A18 -0.03550 -0.00520 0.00021 0.31624 38 A19 -0.19052 0.00165 -0.00133 0.32088 39 A20 0.14968 -0.00738 0.00004 0.33105 40 A21 0.06889 0.00777 0.00006 0.37231 41 A22 0.00758 0.00524 0.00075 0.37252 42 A23 0.01184 0.00515 0.00617 0.44470 43 A24 -0.02180 -0.00195 0.000001000.00000 44 A25 -0.04209 0.00869 0.000001000.00000 45 A26 -0.03126 -0.01356 0.000001000.00000 46 A27 0.09210 0.01015 0.000001000.00000 47 A28 0.04487 0.01574 0.000001000.00000 48 A29 -0.02662 -0.01873 0.000001000.00000 49 A30 -0.05859 -0.00490 0.000001000.00000 50 A31 0.03763 0.00815 0.000001000.00000 51 A32 -0.13744 0.00747 0.000001000.00000 52 A33 -0.00815 0.00110 0.000001000.00000 53 A34 -0.01091 -0.07631 0.000001000.00000 54 A35 0.06450 -0.00488 0.000001000.00000 55 A36 0.19469 -0.00812 0.000001000.00000 56 A37 -0.09792 0.09997 0.000001000.00000 57 A38 -0.00136 -0.01699 0.000001000.00000 58 A39 -0.16576 -0.00448 0.000001000.00000 59 D1 -0.06570 -0.14118 0.000001000.00000 60 D2 -0.02953 -0.16652 0.000001000.00000 61 D3 -0.02240 -0.13133 0.000001000.00000 62 D4 0.01377 -0.15667 0.000001000.00000 63 D5 -0.07343 -0.14820 0.000001000.00000 64 D6 -0.03726 -0.17354 0.000001000.00000 65 D7 -0.09117 -0.15097 0.000001000.00000 66 D8 -0.05500 -0.17631 0.000001000.00000 67 D9 0.01983 0.20660 0.000001000.00000 68 D10 0.01212 0.20193 0.000001000.00000 69 D11 0.29084 0.20252 0.000001000.00000 70 D12 0.05807 0.20539 0.000001000.00000 71 D13 0.05037 0.20073 0.000001000.00000 72 D14 0.32908 0.20131 0.000001000.00000 73 D15 0.02245 0.21134 0.000001000.00000 74 D16 0.01474 0.20667 0.000001000.00000 75 D17 0.29346 0.20725 0.000001000.00000 76 D18 0.05455 -0.01854 0.000001000.00000 77 D19 0.07209 0.02087 0.000001000.00000 78 D20 0.01701 0.00777 0.000001000.00000 79 D21 0.03455 0.04718 0.000001000.00000 80 D22 -0.03923 0.09991 0.000001000.00000 81 D23 -0.26867 0.10399 0.000001000.00000 82 D24 -0.18882 0.10521 0.000001000.00000 83 D25 -0.05667 0.06123 0.000001000.00000 84 D26 -0.28611 0.06531 0.000001000.00000 85 D27 -0.20626 0.06653 0.000001000.00000 86 D28 -0.01596 -0.02115 0.000001000.00000 87 D29 -0.04239 -0.03127 0.000001000.00000 88 D30 -0.11951 -0.03546 0.000001000.00000 89 D31 0.07416 -0.01898 0.000001000.00000 90 D32 0.04774 -0.02910 0.000001000.00000 91 D33 -0.02939 -0.03330 0.000001000.00000 92 D34 0.01859 -0.02513 0.000001000.00000 93 D35 -0.00783 -0.03526 0.000001000.00000 94 D36 -0.08496 -0.03945 0.000001000.00000 95 D37 -0.00013 -0.13283 0.000001000.00000 96 D38 0.01457 -0.19852 0.000001000.00000 97 D39 -0.10424 -0.12128 0.000001000.00000 98 D40 -0.15863 -0.13382 0.000001000.00000 99 D41 -0.00890 -0.11561 0.000001000.00000 100 D42 0.00581 -0.18130 0.000001000.00000 101 D43 -0.11301 -0.10406 0.000001000.00000 102 D44 -0.16740 -0.11659 0.000001000.00000 103 D45 0.00111 -0.13361 0.000001000.00000 104 D46 0.01582 -0.19929 0.000001000.00000 105 D47 -0.10300 -0.12206 0.000001000.00000 106 D48 -0.15739 -0.13459 0.000001000.00000 107 D49 0.03651 -0.12545 0.000001000.00000 108 D50 0.05121 -0.19114 0.000001000.00000 109 D51 -0.06761 -0.11390 0.000001000.00000 110 D52 -0.12200 -0.12643 0.000001000.00000 RFO step: Lambda0=2.828896441D-04 Lambda=-4.26378901D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03131907 RMS(Int)= 0.00102756 Iteration 2 RMS(Cart)= 0.00088433 RMS(Int)= 0.00049013 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00049013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00023 0.00000 0.00052 0.00050 2.86137 R2 2.96739 -0.00030 0.00000 -0.00635 -0.00716 2.96023 R3 2.04685 0.00002 0.00000 -0.00048 0.00085 2.04770 R4 2.05352 0.00003 0.00000 0.00022 0.00022 2.05374 R5 4.12134 -0.00018 0.00000 -0.00925 -0.00979 4.11155 R6 2.48114 0.00566 0.00000 0.01009 0.01065 2.49179 R7 2.02965 0.00011 0.00000 0.00033 0.00033 2.02998 R8 2.86648 -0.00178 0.00000 -0.00774 -0.00713 2.85934 R9 2.02840 0.00022 0.00000 0.00072 0.00072 2.02913 R10 2.91307 0.00180 0.00000 0.00873 0.00869 2.92175 R11 2.05311 0.00081 0.00000 0.00219 0.00219 2.05530 R12 2.04838 -0.00114 0.00000 -0.00174 -0.00146 2.04692 R13 2.92162 0.00128 0.00000 0.00694 0.00637 2.92800 R14 4.11151 0.00063 0.00000 -0.00339 -0.00335 4.10815 R15 2.05050 -0.00041 0.00000 -0.00169 -0.00169 2.04881 R16 2.04639 0.00048 0.00000 0.00109 0.00109 2.04748 R17 4.13187 0.00004 0.00000 -0.00823 -0.00869 4.12318 R18 2.04793 -0.00005 0.00000 -0.00034 -0.00034 2.04759 R19 2.04735 0.00028 0.00000 0.00026 0.00110 2.04845 A1 1.98915 -0.00043 0.00000 -0.00311 -0.00384 1.98531 A2 1.92076 0.00016 0.00000 0.00259 0.00317 1.92393 A3 1.88361 -0.00002 0.00000 -0.00136 -0.00120 1.88241 A4 2.10389 -0.00019 0.00000 -0.03785 -0.03868 2.06522 A5 1.91309 0.00021 0.00000 -0.00163 -0.00215 1.91094 A6 1.89024 0.00031 0.00000 0.00415 0.00452 1.89475 A7 1.86225 -0.00023 0.00000 -0.00045 -0.00023 1.86202 A8 1.43687 0.00007 0.00000 0.00450 0.00489 1.44176 A9 2.16589 0.00022 0.00000 0.03635 0.03633 2.20222 A10 2.11560 0.00022 0.00000 -0.00376 -0.00428 2.11132 A11 2.05381 -0.00039 0.00000 0.00177 0.00201 2.05582 A12 2.11290 0.00018 0.00000 0.00228 0.00255 2.11545 A13 2.09219 -0.00037 0.00000 -0.00158 -0.00175 2.09044 A14 2.11228 0.00082 0.00000 0.00562 0.00544 2.11772 A15 2.07705 -0.00044 0.00000 -0.00216 -0.00235 2.07470 A16 1.88195 -0.00025 0.00000 0.00432 0.00364 1.88559 A17 1.93144 -0.00038 0.00000 -0.00136 -0.00126 1.93018 A18 1.94001 -0.00017 0.00000 -0.00831 -0.00782 1.93219 A19 1.89764 0.00115 0.00000 0.01760 0.01771 1.91535 A20 1.93246 -0.00008 0.00000 -0.00723 -0.00731 1.92516 A21 1.88031 -0.00024 0.00000 -0.00448 -0.00460 1.87570 A22 1.93406 0.00051 0.00000 0.01306 0.01214 1.94620 A23 1.93411 -0.00036 0.00000 -0.00548 -0.00529 1.92882 A24 1.88005 0.00042 0.00000 -0.00033 -0.00012 1.87994 A25 2.41818 0.00017 0.00000 0.01576 0.01426 2.43244 A26 1.91074 -0.00007 0.00000 0.00274 0.00293 1.91367 A27 1.92313 -0.00073 0.00000 -0.01201 -0.01149 1.91164 A28 1.64026 0.00003 0.00000 0.00718 0.00748 1.64774 A29 1.63097 0.00056 0.00000 -0.01593 -0.01558 1.61538 A30 1.88086 0.00022 0.00000 0.00145 0.00128 1.88214 A31 1.98815 0.00052 0.00000 0.00419 0.00342 1.99157 A32 1.89700 -0.00043 0.00000 -0.00578 -0.00529 1.89171 A33 1.90524 -0.00009 0.00000 -0.00275 -0.00307 1.90217 A34 2.29391 0.00043 0.00000 0.03525 0.03398 2.32789 A35 1.90209 -0.00013 0.00000 0.00215 0.00257 1.90465 A36 1.89951 -0.00003 0.00000 0.00046 0.00083 1.90035 A37 1.96361 -0.00030 0.00000 -0.04155 -0.04121 1.92240 A38 1.43194 -0.00008 0.00000 0.00389 0.00433 1.43626 A39 1.86817 0.00013 0.00000 0.00163 0.00145 1.86962 D1 0.58767 -0.00042 0.00000 0.03308 0.03317 0.62084 D2 -2.59854 0.00001 0.00000 0.04074 0.04103 -2.55751 D3 2.74479 -0.00033 0.00000 0.03066 0.02998 2.77477 D4 -0.44142 0.00009 0.00000 0.03832 0.03784 -0.40358 D5 -1.51251 -0.00053 0.00000 0.03075 0.03074 -1.48177 D6 1.58446 -0.00010 0.00000 0.03841 0.03860 1.62306 D7 1.12365 -0.00044 0.00000 0.03852 0.03742 1.16107 D8 -2.06256 -0.00001 0.00000 0.04618 0.04528 -2.01728 D9 -0.20015 0.00010 0.00000 -0.07721 -0.07693 -0.27707 D10 -2.32437 0.00023 0.00000 -0.07856 -0.07865 -2.40302 D11 1.92682 0.00036 0.00000 -0.07578 -0.07578 1.85104 D12 -2.36142 0.00004 0.00000 -0.07709 -0.07665 -2.43806 D13 1.79754 0.00017 0.00000 -0.07845 -0.07837 1.71918 D14 -0.23445 0.00030 0.00000 -0.07566 -0.07550 -0.30995 D15 1.89631 0.00002 0.00000 -0.07799 -0.07773 1.81859 D16 -0.22791 0.00015 0.00000 -0.07934 -0.07945 -0.30736 D17 -2.25990 0.00028 0.00000 -0.07656 -0.07658 -2.33648 D18 -0.08682 0.00048 0.00000 0.01516 0.01480 -0.07201 D19 3.11734 0.00033 0.00000 -0.02006 -0.02015 3.09720 D20 3.10090 0.00005 0.00000 0.00726 0.00669 3.10760 D21 0.02188 -0.00009 0.00000 -0.02796 -0.02825 -0.00638 D22 -0.74872 0.00009 0.00000 -0.01394 -0.01367 -0.76239 D23 1.32469 0.00112 0.00000 0.00925 0.00940 1.33410 D24 -2.86987 0.00046 0.00000 -0.00271 -0.00223 -2.87210 D25 2.33156 0.00028 0.00000 0.02085 0.02070 2.35226 D26 -1.87820 0.00131 0.00000 0.04405 0.04377 -1.83444 D27 0.21042 0.00064 0.00000 0.03209 0.03213 0.24255 D28 1.05916 0.00004 0.00000 -0.03314 -0.03289 1.02627 D29 -3.09916 0.00006 0.00000 -0.02449 -0.02449 -3.12365 D30 -1.04569 0.00037 0.00000 -0.02601 -0.02597 -1.07165 D31 -1.03572 -0.00001 0.00000 -0.04398 -0.04379 -1.07951 D32 1.08915 0.00000 0.00000 -0.03534 -0.03539 1.05376 D33 -3.14056 0.00032 0.00000 -0.03685 -0.03686 3.10576 D34 -3.09820 -0.00038 0.00000 -0.04503 -0.04463 3.14036 D35 -0.97333 -0.00037 0.00000 -0.03638 -0.03623 -1.00956 D36 1.08014 -0.00005 0.00000 -0.03790 -0.03770 1.04244 D37 -0.58972 -0.00002 0.00000 0.07721 0.07650 -0.51322 D38 -1.04286 -0.00019 0.00000 0.09885 0.09984 -0.94303 D39 1.53169 -0.00031 0.00000 0.07418 0.07389 1.60558 D40 -2.71984 -0.00024 0.00000 0.07756 0.07751 -2.64234 D41 -0.62026 0.00026 0.00000 0.10826 0.10793 -0.51233 D42 -1.07341 0.00010 0.00000 0.12991 0.13126 -0.94214 D43 1.50115 -0.00003 0.00000 0.10524 0.10532 1.60647 D44 -2.75039 0.00004 0.00000 0.10862 0.10894 -2.64145 D45 -2.72822 0.00015 0.00000 0.07361 0.07304 -2.65518 D46 3.10181 -0.00002 0.00000 0.09525 0.09638 -3.08499 D47 -0.60682 -0.00015 0.00000 0.07058 0.07043 -0.53639 D48 1.42483 -0.00008 0.00000 0.07396 0.07405 1.49888 D49 1.48936 0.00036 0.00000 0.07738 0.07659 1.56595 D50 1.03622 0.00019 0.00000 0.09902 0.09993 1.13614 D51 -2.67242 0.00006 0.00000 0.07435 0.07398 -2.59844 D52 -0.64077 0.00013 0.00000 0.07773 0.07760 -0.56317 Item Value Threshold Converged? Maximum Force 0.005657 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.134400 0.001800 NO RMS Displacement 0.031352 0.001200 NO Predicted change in Energy=-6.294957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588960 0.045972 0.169970 2 6 0 -0.867708 0.400934 -0.041779 3 6 0 -1.253721 1.658684 -0.129907 4 6 0 -0.247060 2.769673 0.074552 5 6 0 0.626489 2.405148 1.297065 6 6 0 1.356535 1.054104 1.091045 7 1 0 0.675498 -0.954226 0.577761 8 1 0 1.072676 0.029162 -0.803094 9 1 0 -1.568780 -0.405464 -0.152076 10 1 0 -2.278622 1.916243 -0.320215 11 1 0 0.381741 2.882858 -0.805625 12 1 0 -0.748669 3.715410 0.239628 13 1 0 1.352994 3.186118 1.491302 14 1 0 -0.025706 2.336580 2.159543 15 1 0 2.331493 1.240012 0.656359 16 1 0 1.521003 0.593171 2.058276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514172 0.000000 3 C 2.467031 1.318601 0.000000 4 C 2.850715 2.451461 1.513098 0.000000 5 C 2.614854 2.835843 2.475611 1.546126 0.000000 6 C 1.566487 2.580151 2.944432 2.558897 1.549430 7 H 1.083596 2.145175 3.324151 3.869335 3.435868 8 H 1.086791 2.117287 2.919015 3.165811 3.202352 9 H 2.227857 1.074218 2.088172 3.446708 3.849514 10 H 3.458500 2.089106 1.073767 2.238622 3.360698 11 H 3.007099 2.881758 2.151728 1.087618 2.170119 12 H 3.906261 3.328530 2.149827 1.083181 2.173941 13 H 3.491444 3.878029 3.428752 2.177334 1.084183 14 H 3.095658 3.049838 2.684985 2.140971 1.083479 15 H 2.167655 3.380287 3.694221 3.054063 2.162195 16 H 2.175737 3.186398 3.690875 3.434875 2.159365 6 7 8 9 10 6 C 0.000000 7 H 2.181893 0.000000 8 H 2.172290 1.741138 0.000000 9 H 3.497593 2.422929 2.754997 0.000000 10 H 3.993658 4.215777 3.876267 2.433613 0.000000 11 H 2.809257 4.089409 2.936150 3.878753 2.871846 12 H 3.498478 4.893678 4.241814 4.219908 2.427177 13 H 2.169264 4.293717 3.912698 4.912934 4.252389 14 H 2.167261 3.717946 3.912522 3.904288 3.376613 15 H 1.083540 2.750123 2.276133 4.309674 4.760688 16 H 1.083995 2.302442 2.950685 3.928064 4.673852 11 12 13 14 15 11 H 0.000000 12 H 1.750292 0.000000 13 H 2.512206 2.502764 0.000000 14 H 3.042475 2.471826 1.751878 0.000000 15 H 2.939027 3.973495 2.332792 3.003067 0.000000 16 H 3.839599 4.266998 2.659523 2.332817 1.743752 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 -1.234765 -0.762880 0.239726 2 6 0 0.041037 -1.447178 -0.203878 3 6 0 1.207333 -0.840582 -0.101390 4 6 0 1.269028 0.592931 0.378922 5 6 0 0.145260 1.383962 -0.329542 6 6 0 -1.249953 0.780037 -0.030562 7 1 0 -2.092019 -1.222077 -0.238221 8 1 0 -1.347409 -0.928087 1.307965 9 1 0 -0.032349 -2.453827 -0.571596 10 1 0 2.119981 -1.334967 -0.376404 11 1 0 1.129455 0.641650 1.456446 12 1 0 2.234570 1.030325 0.155994 13 1 0 0.164369 2.424843 -0.026797 14 1 0 0.336060 1.344744 -1.395367 15 1 0 -1.672698 1.274659 0.835864 16 1 0 -1.907602 0.984999 -0.867541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6482988 4.5677746 2.5918363 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7685093860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720290230 A.U. after 10 cycles Convg = 0.8098D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000392089 -0.000426365 0.000498760 2 6 -0.000936788 0.001850478 0.000336448 3 6 0.000576408 -0.002355329 -0.000938035 4 6 0.000024416 0.000191665 0.000304721 5 6 -0.000428270 0.000430543 -0.000158597 6 6 0.000508814 -0.000106480 0.000189193 7 1 -0.000174335 0.000162631 -0.000264365 8 1 0.000155450 -0.000272980 0.000039412 9 1 0.000075750 0.000176786 -0.000429738 10 1 0.000073721 -0.000187809 0.000289782 11 1 0.000051461 -0.000038595 0.000191781 12 1 0.000040168 0.000109966 0.000410707 13 1 0.000223034 -0.000216741 0.000125348 14 1 -0.000057288 0.000190162 -0.000106187 15 1 0.000070553 -0.000003943 -0.000099460 16 1 0.000188993 0.000496009 -0.000389773 ------------------------------------------------------------------- Cartesian Forces: Max 0.002355329 RMS 0.000540014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001972302 RMS 0.000242576 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.00079 0.00287 0.01129 0.01218 0.01681 Eigenvalues --- 0.02298 0.02805 0.03540 0.04007 0.04617 Eigenvalues --- 0.05210 0.05461 0.05813 0.06852 0.07148 Eigenvalues --- 0.07605 0.08754 0.09709 0.10005 0.11608 Eigenvalues --- 0.11743 0.13985 0.14433 0.15997 0.16017 Eigenvalues --- 0.17524 0.19040 0.20178 0.25345 0.27418 Eigenvalues --- 0.27980 0.29848 0.31576 0.31582 0.31584 Eigenvalues --- 0.31602 0.31624 0.32116 0.33127 0.37231 Eigenvalues --- 0.37252 0.445321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D38 D46 D50 D16 1 0.22206 0.21688 0.21587 0.21450 -0.20690 D13 D17 D14 D15 D12 1 -0.20512 -0.20494 -0.20316 -0.20056 -0.19877 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02216 -0.00179 -0.00039 -0.00079 2 R2 0.03099 -0.00635 0.00041 0.00287 3 R3 -0.02046 -0.00058 0.00005 0.01129 4 R4 -0.00105 0.00063 0.00014 0.01218 5 R5 0.05352 -0.00857 -0.00030 0.01681 6 R6 -0.01092 -0.00929 0.00006 0.02298 7 R7 -0.00420 -0.00132 0.00001 0.02805 8 R8 0.01973 0.00201 -0.00029 0.03540 9 R9 -0.00417 -0.00137 0.00027 0.04007 10 R10 -0.07819 -0.00332 0.00015 0.04617 11 R11 -0.00110 0.00115 0.00014 0.05210 12 R12 -0.00614 0.00090 0.00007 0.05461 13 R13 0.03577 0.00882 -0.00017 0.05813 14 R14 0.13211 -0.00359 -0.00035 0.06852 15 R15 -0.00088 -0.00050 0.00036 0.07148 16 R16 -0.00084 -0.00148 0.00006 0.07605 17 R17 0.15273 -0.01098 -0.00023 0.08754 18 R18 -0.00084 0.00031 -0.00002 0.09709 19 R19 0.04645 -0.00104 0.00021 0.10005 20 A1 -0.05713 -0.01113 -0.00003 0.11608 21 A2 -0.05645 0.01340 0.00017 0.11743 22 A3 0.01837 0.00006 -0.00001 0.13985 23 A4 0.08777 -0.10195 -0.00006 0.14433 24 A5 0.10131 -0.00357 0.00014 0.15997 25 A6 0.02244 -0.00211 0.00025 0.16017 26 A7 -0.02759 0.00412 -0.00014 0.17524 27 A8 0.04959 0.02313 0.00015 0.19040 28 A9 -0.09296 0.08043 -0.00007 0.20178 29 A10 0.02941 -0.02793 -0.00047 0.25345 30 A11 -0.01260 0.01893 0.00016 0.27418 31 A12 -0.01557 0.00921 -0.00021 0.27980 32 A13 0.02044 -0.01242 -0.00067 0.29848 33 A14 -0.01234 0.00465 0.00004 0.31576 34 A15 -0.00860 0.00792 -0.00005 0.31582 35 A16 -0.02238 0.00064 -0.00015 0.31584 36 A17 0.02643 0.00353 -0.00004 0.31602 37 A18 -0.03701 0.00881 -0.00018 0.31624 38 A19 -0.18627 -0.00707 0.00013 0.32116 39 A20 0.15075 -0.00098 0.00047 0.33127 40 A21 0.06752 -0.00505 0.00003 0.37231 41 A22 0.00965 -0.00030 -0.00010 0.37252 42 A23 0.01198 -0.00278 -0.00206 0.44532 43 A24 -0.02076 0.00221 0.000001000.00000 44 A25 -0.03840 0.00058 0.000001000.00000 45 A26 -0.03320 0.00678 0.000001000.00000 46 A27 0.09331 -0.00762 0.000001000.00000 47 A28 0.04333 -0.00282 0.000001000.00000 48 A29 -0.02579 0.00187 0.000001000.00000 49 A30 -0.06178 0.00154 0.000001000.00000 50 A31 0.03495 -0.00683 0.000001000.00000 51 A32 -0.13476 -0.00380 0.000001000.00000 52 A33 -0.00562 -0.00158 0.000001000.00000 53 A34 -0.01554 0.07052 0.000001000.00000 54 A35 0.06059 0.01067 0.000001000.00000 55 A36 0.19401 0.00113 0.000001000.00000 56 A37 -0.09054 -0.09935 0.000001000.00000 57 A38 -0.00816 0.02427 0.000001000.00000 58 A39 -0.16496 0.00082 0.000001000.00000 59 D1 -0.06486 0.12762 0.000001000.00000 60 D2 -0.02723 0.13416 0.000001000.00000 61 D3 -0.01693 0.12510 0.000001000.00000 62 D4 0.02069 0.13164 0.000001000.00000 63 D5 -0.06990 0.13729 0.000001000.00000 64 D6 -0.03227 0.14383 0.000001000.00000 65 D7 -0.07959 0.12983 0.000001000.00000 66 D8 -0.04196 0.13637 0.000001000.00000 67 D9 0.01967 -0.19199 0.000001000.00000 68 D10 0.01727 -0.19834 0.000001000.00000 69 D11 0.29002 -0.19638 0.000001000.00000 70 D12 0.05706 -0.19877 0.000001000.00000 71 D13 0.05466 -0.20512 0.000001000.00000 72 D14 0.32741 -0.20316 0.000001000.00000 73 D15 0.02200 -0.20056 0.000001000.00000 74 D16 0.01960 -0.20690 0.000001000.00000 75 D17 0.29235 -0.20494 0.000001000.00000 76 D18 0.05385 0.00154 0.000001000.00000 77 D19 0.07505 -0.00500 0.000001000.00000 78 D20 0.01482 -0.00540 0.000001000.00000 79 D21 0.03602 -0.01193 0.000001000.00000 80 D22 -0.04012 -0.05968 0.000001000.00000 81 D23 -0.26607 -0.06582 0.000001000.00000 82 D24 -0.18870 -0.06422 0.000001000.00000 83 D25 -0.06087 -0.05335 0.000001000.00000 84 D26 -0.28682 -0.05949 0.000001000.00000 85 D27 -0.20945 -0.05789 0.000001000.00000 86 D28 -0.01285 -0.01783 0.000001000.00000 87 D29 -0.04019 -0.01132 0.000001000.00000 88 D30 -0.12012 -0.00970 0.000001000.00000 89 D31 0.07879 -0.01833 0.000001000.00000 90 D32 0.05145 -0.01182 0.000001000.00000 91 D33 -0.02848 -0.01020 0.000001000.00000 92 D34 0.01875 -0.00722 0.000001000.00000 93 D35 -0.00860 -0.00071 0.000001000.00000 94 D36 -0.08852 0.00091 0.000001000.00000 95 D37 0.00079 0.14169 0.000001000.00000 96 D38 0.01469 0.21688 0.000001000.00000 97 D39 -0.10460 0.14001 0.000001000.00000 98 D40 -0.15963 0.14756 0.000001000.00000 99 D41 -0.01278 0.14687 0.000001000.00000 100 D42 0.00111 0.22206 0.000001000.00000 101 D43 -0.11817 0.14519 0.000001000.00000 102 D44 -0.17320 0.15274 0.000001000.00000 103 D45 0.00220 0.14069 0.000001000.00000 104 D46 0.01609 0.21587 0.000001000.00000 105 D47 -0.10319 0.13901 0.000001000.00000 106 D48 -0.15822 0.14656 0.000001000.00000 107 D49 0.04155 0.13931 0.000001000.00000 108 D50 0.05544 0.21450 0.000001000.00000 109 D51 -0.06384 0.13763 0.000001000.00000 110 D52 -0.11887 0.14518 0.000001000.00000 RFO step: Lambda0=1.567574844D-04 Lambda=-8.74321417D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02868705 RMS(Int)= 0.00084293 Iteration 2 RMS(Cart)= 0.00072869 RMS(Int)= 0.00040141 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00040141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86137 0.00020 0.00000 -0.00118 -0.00122 2.86015 R2 2.96023 0.00023 0.00000 -0.00194 -0.00254 2.95769 R3 2.04770 -0.00024 0.00000 -0.00082 0.00029 2.04799 R4 2.05374 0.00004 0.00000 0.00047 0.00047 2.05421 R5 4.11155 0.00004 0.00000 -0.00373 -0.00425 4.10730 R6 2.49179 -0.00197 0.00000 -0.00892 -0.00855 2.48324 R7 2.02998 -0.00014 0.00000 -0.00075 -0.00075 2.02923 R8 2.85934 0.00063 0.00000 0.00298 0.00342 2.86276 R9 2.02913 -0.00017 0.00000 -0.00093 -0.00093 2.02820 R10 2.92175 -0.00022 0.00000 -0.00261 -0.00257 2.91919 R11 2.05530 -0.00013 0.00000 -0.00013 -0.00013 2.05517 R12 2.04692 0.00031 0.00000 0.00103 0.00119 2.04811 R13 2.92800 0.00011 0.00000 0.00558 0.00519 2.93319 R14 4.10815 -0.00022 0.00000 -0.00911 -0.00905 4.09910 R15 2.04881 0.00002 0.00000 -0.00007 -0.00007 2.04873 R16 2.04748 -0.00006 0.00000 -0.00060 -0.00060 2.04688 R17 4.12318 0.00006 0.00000 -0.00133 -0.00170 4.12148 R18 2.04759 0.00010 0.00000 0.00041 0.00041 2.04800 R19 2.04845 -0.00043 0.00000 -0.00185 -0.00108 2.04737 A1 1.98531 0.00013 0.00000 -0.00262 -0.00326 1.98205 A2 1.92393 0.00000 0.00000 0.00445 0.00490 1.92883 A3 1.88241 -0.00007 0.00000 -0.00066 -0.00055 1.88187 A4 2.06522 0.00015 0.00000 -0.03664 -0.03724 2.02798 A5 1.91094 0.00003 0.00000 0.00071 0.00024 1.91118 A6 1.89475 -0.00003 0.00000 -0.00104 -0.00065 1.89410 A7 1.86202 -0.00008 0.00000 -0.00086 -0.00065 1.86137 A8 1.44176 0.00016 0.00000 0.01121 0.01166 1.45341 A9 2.20222 -0.00013 0.00000 0.02954 0.02929 2.23151 A10 2.11132 0.00010 0.00000 -0.00682 -0.00723 2.10408 A11 2.05582 0.00006 0.00000 0.00579 0.00597 2.06179 A12 2.11545 -0.00016 0.00000 0.00083 0.00105 2.11651 A13 2.09044 0.00022 0.00000 0.00132 0.00129 2.09173 A14 2.11772 -0.00027 0.00000 -0.00217 -0.00216 2.11556 A15 2.07470 0.00004 0.00000 0.00072 0.00072 2.07543 A16 1.88559 0.00014 0.00000 0.00794 0.00753 1.89312 A17 1.93018 -0.00012 0.00000 0.00002 0.00020 1.93038 A18 1.93219 0.00021 0.00000 0.00197 0.00229 1.93448 A19 1.91535 -0.00015 0.00000 -0.00420 -0.00415 1.91120 A20 1.92516 -0.00019 0.00000 -0.00554 -0.00560 1.91955 A21 1.87570 0.00010 0.00000 -0.00044 -0.00052 1.87518 A22 1.94620 -0.00017 0.00000 0.00679 0.00599 1.95220 A23 1.92882 0.00019 0.00000 -0.00161 -0.00141 1.92741 A24 1.87994 -0.00001 0.00000 -0.00037 -0.00021 1.87973 A25 2.43244 -0.00003 0.00000 0.00928 0.00824 2.44068 A26 1.91367 -0.00004 0.00000 -0.00154 -0.00133 1.91234 A27 1.91164 0.00008 0.00000 -0.00213 -0.00176 1.90988 A28 1.64774 0.00010 0.00000 0.00745 0.00773 1.65547 A29 1.61538 -0.00009 0.00000 -0.01367 -0.01345 1.60193 A30 1.88214 -0.00004 0.00000 -0.00140 -0.00154 1.88060 A31 1.99157 -0.00018 0.00000 0.00103 0.00061 1.99218 A32 1.89171 0.00002 0.00000 -0.00042 -0.00006 1.89165 A33 1.90217 0.00011 0.00000 -0.00047 -0.00087 1.90130 A34 2.32789 -0.00026 0.00000 0.02846 0.02734 2.35523 A35 1.90465 0.00020 0.00000 0.00535 0.00562 1.91027 A36 1.90035 -0.00010 0.00000 -0.00406 -0.00379 1.89656 A37 1.92240 0.00002 0.00000 -0.03774 -0.03736 1.88504 A38 1.43626 0.00018 0.00000 0.01026 0.01070 1.44697 A39 1.86962 -0.00004 0.00000 -0.00157 -0.00166 1.86796 D1 0.62084 -0.00006 0.00000 0.03694 0.03702 0.65786 D2 -2.55751 -0.00018 0.00000 0.03088 0.03116 -2.52634 D3 2.77477 0.00007 0.00000 0.03938 0.03872 2.81349 D4 -0.40358 -0.00005 0.00000 0.03332 0.03286 -0.37072 D5 -1.48177 -0.00006 0.00000 0.04037 0.04027 -1.44150 D6 1.62306 -0.00018 0.00000 0.03432 0.03442 1.65748 D7 1.16107 -0.00018 0.00000 0.03780 0.03689 1.19796 D8 -2.01728 -0.00030 0.00000 0.03175 0.03104 -1.98624 D9 -0.27707 0.00027 0.00000 -0.06815 -0.06797 -0.34505 D10 -2.40302 0.00011 0.00000 -0.07540 -0.07557 -2.47858 D11 1.85104 0.00009 0.00000 -0.07305 -0.07309 1.77795 D12 -2.43806 0.00015 0.00000 -0.07263 -0.07222 -2.51029 D13 1.71918 -0.00001 0.00000 -0.07987 -0.07981 1.63936 D14 -0.30995 -0.00003 0.00000 -0.07753 -0.07734 -0.38729 D15 1.81859 0.00024 0.00000 -0.07140 -0.07121 1.74738 D16 -0.30736 0.00009 0.00000 -0.07865 -0.07880 -0.38616 D17 -2.33648 0.00007 0.00000 -0.07630 -0.07633 -2.41281 D18 -0.07201 -0.00020 0.00000 -0.00220 -0.00252 -0.07453 D19 3.09720 0.00004 0.00000 0.00301 0.00301 3.10021 D20 3.10760 -0.00008 0.00000 0.00397 0.00343 3.11102 D21 -0.00638 0.00015 0.00000 0.00917 0.00896 0.00258 D22 -0.76239 0.00019 0.00000 -0.00203 -0.00179 -0.76418 D23 1.33410 0.00002 0.00000 -0.00220 -0.00204 1.33206 D24 -2.87210 0.00021 0.00000 -0.00147 -0.00110 -2.87320 D25 2.35226 -0.00005 0.00000 -0.00716 -0.00724 2.34502 D26 -1.83444 -0.00021 0.00000 -0.00732 -0.00749 -1.84192 D27 0.24255 -0.00003 0.00000 -0.00659 -0.00655 0.23600 D28 1.02627 -0.00023 0.00000 -0.03378 -0.03365 0.99261 D29 -3.12365 -0.00028 0.00000 -0.03220 -0.03220 3.12733 D30 -1.07165 -0.00022 0.00000 -0.03499 -0.03495 -1.10661 D31 -1.07951 -0.00009 0.00000 -0.03617 -0.03603 -1.11554 D32 1.05376 -0.00013 0.00000 -0.03459 -0.03457 1.01918 D33 3.10576 -0.00007 0.00000 -0.03738 -0.03733 3.06843 D34 3.14036 0.00000 0.00000 -0.02972 -0.02952 3.11084 D35 -1.00956 -0.00004 0.00000 -0.02813 -0.02806 -1.03762 D36 1.04244 0.00001 0.00000 -0.03092 -0.03082 1.01162 D37 -0.51322 -0.00004 0.00000 0.06680 0.06617 -0.44705 D38 -0.94303 0.00006 0.00000 0.09386 0.09472 -0.84831 D39 1.60558 0.00002 0.00000 0.07089 0.07067 1.67625 D40 -2.64234 0.00002 0.00000 0.06972 0.06968 -2.57266 D41 -0.51233 -0.00003 0.00000 0.08813 0.08767 -0.42466 D42 -0.94214 0.00006 0.00000 0.11520 0.11622 -0.82592 D43 1.60647 0.00002 0.00000 0.09223 0.09217 1.69864 D44 -2.64145 0.00002 0.00000 0.09106 0.09118 -2.55027 D45 -2.65518 -0.00013 0.00000 0.06533 0.06482 -2.59036 D46 -3.08499 -0.00003 0.00000 0.09239 0.09337 -2.99162 D47 -0.53639 -0.00007 0.00000 0.06942 0.06933 -0.46706 D48 1.49888 -0.00007 0.00000 0.06825 0.06833 1.56721 D49 1.56595 -0.00011 0.00000 0.06920 0.06852 1.63447 D50 1.13614 -0.00001 0.00000 0.09627 0.09707 1.23321 D51 -2.59844 -0.00005 0.00000 0.07330 0.07302 -2.52542 D52 -0.56317 -0.00005 0.00000 0.07213 0.07203 -0.49114 Item Value Threshold Converged? Maximum Force 0.001972 0.000450 NO RMS Force 0.000243 0.000300 YES Maximum Displacement 0.127835 0.001800 NO RMS Displacement 0.028714 0.001200 NO Predicted change in Energy= 4.696989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593796 0.055242 0.155935 2 6 0 -0.868184 0.395191 -0.038497 3 6 0 -1.257412 1.647485 -0.122463 4 6 0 -0.252347 2.764087 0.072435 5 6 0 0.637877 2.414921 1.285649 6 6 0 1.344961 1.044609 1.108074 7 1 0 0.702173 -0.957023 0.527532 8 1 0 1.074167 0.082275 -0.818832 9 1 0 -1.566270 -0.413766 -0.145093 10 1 0 -2.285772 1.899729 -0.297884 11 1 0 0.368930 2.878585 -0.812814 12 1 0 -0.754447 3.709600 0.241397 13 1 0 1.380310 3.188627 1.445458 14 1 0 0.002023 2.381368 2.161891 15 1 0 2.343960 1.201807 0.718436 16 1 0 1.453355 0.581641 2.081583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513524 0.000000 3 C 2.457583 1.314074 0.000000 4 C 2.839149 2.450149 1.514906 0.000000 5 C 2.616540 2.846207 2.482712 1.544766 0.000000 6 C 1.565140 2.575730 2.941093 2.565257 1.552178 7 H 1.083748 2.148230 3.323542 3.868446 3.456716 8 H 1.087041 2.116499 2.893281 3.121876 3.171818 9 H 2.230801 1.073824 2.084385 3.445644 3.860927 10 H 3.449637 2.083380 1.073277 2.240327 3.364628 11 H 2.993377 2.880497 2.153411 1.087547 2.165840 12 H 3.896075 3.328151 2.153529 1.083813 2.169153 13 H 3.478444 3.880869 3.433813 2.175085 1.084143 14 H 3.128085 3.089316 2.709804 2.139394 1.083161 15 H 2.166585 3.397271 3.725000 3.098200 2.168893 16 H 2.173489 3.149452 3.652684 3.421866 2.158572 6 7 8 9 10 6 C 0.000000 7 H 2.180994 0.000000 8 H 2.170803 1.741039 0.000000 9 H 3.488918 2.427630 2.769818 0.000000 10 H 3.986247 4.215466 3.855349 2.427609 0.000000 11 H 2.829473 4.076697 2.883876 3.876909 2.875892 12 H 3.501546 4.897039 4.198262 4.220258 2.431339 13 H 2.170690 4.299869 3.856184 4.918275 4.259185 14 H 2.168165 3.782353 3.914082 3.948986 3.393593 15 H 1.083756 2.718907 2.286683 4.318062 4.791077 16 H 1.083424 2.312322 2.967416 3.881631 4.623882 11 12 13 14 15 11 H 0.000000 12 H 1.750407 0.000000 13 H 2.493754 2.505667 0.000000 14 H 3.038209 2.454536 1.750606 0.000000 15 H 3.009494 4.014564 2.324788 2.993259 0.000000 16 H 3.850904 4.247918 2.684468 2.313403 1.742398 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 -1.189270 -0.817567 0.255782 2 6 0 0.107875 -1.445194 -0.207095 3 6 0 1.240706 -0.786332 -0.110216 4 6 0 1.239498 0.647643 0.378306 5 6 0 0.079833 1.398928 -0.312382 6 6 0 -1.288452 0.713690 -0.052568 7 1 0 -2.037161 -1.330621 -0.182816 8 1 0 -1.262051 -0.958730 1.331159 9 1 0 0.079092 -2.452929 -0.576875 10 1 0 2.171614 -1.234980 -0.400125 11 1 0 1.104616 0.684389 1.456831 12 1 0 2.181893 1.132794 0.152097 13 1 0 0.040676 2.428068 0.026298 14 1 0 0.281451 1.408941 -1.376566 15 1 0 -1.782542 1.198912 0.781077 16 1 0 -1.918724 0.857153 -0.922040 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6493234 4.5682348 2.5932926 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8224061483 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720183907 A.U. after 11 cycles Convg = 0.3250D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363707 -0.000812210 -0.000109166 2 6 0.001473237 -0.003149769 0.000395588 3 6 -0.001169804 0.004074039 0.000159989 4 6 -0.000210335 0.000550455 -0.000673289 5 6 0.000157408 -0.000509914 0.000302070 6 6 0.000234940 -0.000230724 0.000628159 7 1 -0.000225603 0.000381620 -0.000102229 8 1 0.000194222 -0.000139281 0.000072536 9 1 0.000113735 -0.000181583 -0.000127505 10 1 -0.000178721 0.000449427 -0.000019661 11 1 -0.000316094 -0.000212825 -0.000231615 12 1 -0.000134096 -0.000398343 -0.000086775 13 1 -0.000071896 0.000014350 0.000072022 14 1 -0.000184417 0.000001174 0.000046935 15 1 -0.000217833 0.000130985 -0.000203259 16 1 0.000171551 0.000032600 -0.000123801 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074039 RMS 0.000840024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003950824 RMS 0.000431372 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00102 0.00256 0.01135 0.01221 0.01678 Eigenvalues --- 0.02274 0.02764 0.03530 0.03984 0.04620 Eigenvalues --- 0.05193 0.05473 0.05789 0.06855 0.07138 Eigenvalues --- 0.07623 0.08837 0.09766 0.10032 0.11632 Eigenvalues --- 0.11761 0.13970 0.14485 0.15995 0.16022 Eigenvalues --- 0.17625 0.19228 0.20201 0.25330 0.27429 Eigenvalues --- 0.28018 0.29974 0.31576 0.31582 0.31584 Eigenvalues --- 0.31603 0.31624 0.32121 0.33137 0.37231 Eigenvalues --- 0.37253 0.446811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D46 D50 D42 D15 1 0.22426 0.22302 0.22095 0.21544 -0.20815 D16 D17 D12 D13 D14 1 -0.20681 -0.20664 -0.20580 -0.20447 -0.20429 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04099 0.00151 -0.00008 -0.00102 2 R2 0.04120 -0.00670 -0.00011 0.00256 3 R3 -0.06983 -0.00003 -0.00007 0.01135 4 R4 -0.00120 0.00079 0.00018 0.01221 5 R5 0.07253 -0.00837 0.00007 0.01678 6 R6 -0.01028 0.01798 -0.00004 0.02274 7 R7 -0.00383 -0.00116 0.00015 0.02764 8 R8 -0.00307 -0.00359 0.00028 0.03530 9 R9 -0.00379 0.00082 -0.00011 0.03984 10 R10 -0.07356 0.00780 0.00003 0.04620 11 R11 -0.00124 0.00105 -0.00014 0.05193 12 R12 0.00134 -0.00203 0.00023 0.05473 13 R13 0.02723 0.01004 0.00003 0.05789 14 R14 0.11379 0.01159 0.00026 0.06855 15 R15 -0.00100 -0.00082 -0.00023 0.07138 16 R16 -0.00093 -0.00036 0.00010 0.07623 17 R17 0.14549 -0.01091 0.00045 0.08837 18 R18 -0.00097 -0.00048 -0.00007 0.09766 19 R19 0.02769 0.00026 -0.00003 0.10032 20 A1 -0.05764 -0.02096 -0.00005 0.11632 21 A2 -0.05823 0.01623 0.00018 0.11761 22 A3 0.03351 0.00609 -0.00034 0.13970 23 A4 0.07974 -0.11273 0.00033 0.14485 24 A5 0.11587 -0.00358 -0.00012 0.15995 25 A6 0.01616 -0.00007 -0.00058 0.16022 26 A7 -0.05033 0.00364 -0.00007 0.17625 27 A8 0.06681 0.02960 0.00004 0.19228 28 A9 -0.09737 0.07876 0.00090 0.20201 29 A10 0.04774 -0.02893 -0.00008 0.25330 30 A11 -0.02099 0.01577 -0.00055 0.27429 31 A12 -0.02528 0.01262 0.00000 0.28018 32 A13 0.00080 -0.02249 0.00008 0.29974 33 A14 -0.00273 0.01681 -0.00006 0.31576 34 A15 0.00178 0.00557 -0.00006 0.31582 35 A16 0.00502 -0.00839 0.00019 0.31584 36 A17 0.00349 -0.00396 0.00008 0.31603 37 A18 -0.01059 0.00780 0.00022 0.31624 38 A19 -0.18945 0.00122 -0.00038 0.32121 39 A20 0.12966 0.00453 -0.00042 0.33137 40 A21 0.06010 -0.00104 0.00003 0.37231 41 A22 0.02892 -0.00288 -0.00008 0.37253 42 A23 0.05806 -0.00214 0.00421 0.44681 43 A24 0.01140 0.00279 0.000001000.00000 44 A25 -0.01005 -0.00554 0.000001000.00000 45 A26 -0.04596 0.00840 0.000001000.00000 46 A27 0.05822 -0.00758 0.000001000.00000 47 A28 0.06643 -0.00747 0.000001000.00000 48 A29 0.00587 0.01225 0.000001000.00000 49 A30 -0.11477 0.00132 0.000001000.00000 50 A31 0.02710 -0.01322 0.000001000.00000 51 A32 -0.03141 -0.00540 0.000001000.00000 52 A33 0.01142 -0.00190 0.000001000.00000 53 A34 -0.02156 0.06252 0.000001000.00000 54 A35 0.02309 0.00900 0.000001000.00000 55 A36 0.19559 0.00922 0.000001000.00000 56 A37 -0.02221 -0.10024 0.000001000.00000 57 A38 0.01478 0.03065 0.000001000.00000 58 A39 -0.24683 0.00320 0.000001000.00000 59 D1 -0.07443 0.14636 0.000001000.00000 60 D2 -0.03621 0.13242 0.000001000.00000 61 D3 -0.00925 0.13869 0.000001000.00000 62 D4 0.02897 0.12475 0.000001000.00000 63 D5 -0.08184 0.15536 0.000001000.00000 64 D6 -0.04362 0.14142 0.000001000.00000 65 D7 -0.09025 0.14012 0.000001000.00000 66 D8 -0.05202 0.12618 0.000001000.00000 67 D9 -0.00517 -0.20245 0.000001000.00000 68 D10 -0.02997 -0.20111 0.000001000.00000 69 D11 0.27383 -0.20094 0.000001000.00000 70 D12 0.02392 -0.20580 0.000001000.00000 71 D13 -0.00088 -0.20447 0.000001000.00000 72 D14 0.30292 -0.20429 0.000001000.00000 73 D15 0.01168 -0.20815 0.000001000.00000 74 D16 -0.01313 -0.20681 0.000001000.00000 75 D17 0.29068 -0.20664 0.000001000.00000 76 D18 0.07280 -0.00324 0.000001000.00000 77 D19 0.07828 0.00052 0.000001000.00000 78 D20 0.03318 0.01111 0.000001000.00000 79 D21 0.03866 0.01486 0.000001000.00000 80 D22 -0.03410 -0.07139 0.000001000.00000 81 D23 -0.26134 -0.07755 0.000001000.00000 82 D24 -0.19090 -0.07640 0.000001000.00000 83 D25 -0.03954 -0.07482 0.000001000.00000 84 D26 -0.26678 -0.08099 0.000001000.00000 85 D27 -0.19634 -0.07983 0.000001000.00000 86 D28 -0.04626 0.00467 0.000001000.00000 87 D29 -0.04386 0.01191 0.000001000.00000 88 D30 -0.14303 0.01394 0.000001000.00000 89 D31 0.06005 0.01389 0.000001000.00000 90 D32 0.06244 0.02114 0.000001000.00000 91 D33 -0.03673 0.02317 0.000001000.00000 92 D34 0.02336 0.01174 0.000001000.00000 93 D35 0.02575 0.01899 0.000001000.00000 94 D36 -0.07342 0.02102 0.000001000.00000 95 D37 0.06223 0.13296 0.000001000.00000 96 D38 0.10433 0.22426 0.000001000.00000 97 D39 0.05745 0.12352 0.000001000.00000 98 D40 -0.11486 0.13754 0.000001000.00000 99 D41 0.04330 0.12414 0.000001000.00000 100 D42 0.08540 0.21544 0.000001000.00000 101 D43 0.03852 0.11470 0.000001000.00000 102 D44 -0.13379 0.12872 0.000001000.00000 103 D45 0.00097 0.13172 0.000001000.00000 104 D46 0.04307 0.22302 0.000001000.00000 105 D47 -0.00380 0.12228 0.000001000.00000 106 D48 -0.17612 0.13629 0.000001000.00000 107 D49 0.13291 0.12965 0.000001000.00000 108 D50 0.17501 0.22095 0.000001000.00000 109 D51 0.12813 0.12021 0.000001000.00000 110 D52 -0.04418 0.13423 0.000001000.00000 RFO step: Lambda0=6.000737432D-06 Lambda=-6.76383964D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00912821 RMS(Int)= 0.00006891 Iteration 2 RMS(Cart)= 0.00006261 RMS(Int)= 0.00002949 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86015 0.00009 0.00000 0.00132 0.00130 2.86145 R2 2.95769 0.00009 0.00000 0.00015 0.00010 2.95779 R3 2.04799 -0.00039 0.00000 -0.00114 -0.00107 2.04692 R4 2.05421 0.00002 0.00000 0.00008 0.00008 2.05429 R5 4.10730 -0.00005 0.00000 0.00050 0.00047 4.10777 R6 2.48324 0.00395 0.00000 0.01090 0.01092 2.49416 R7 2.02923 0.00008 0.00000 0.00005 0.00005 2.02928 R8 2.86276 -0.00089 0.00000 -0.00328 -0.00324 2.85951 R9 2.02820 0.00028 0.00000 0.00090 0.00090 2.02910 R10 2.91919 0.00066 0.00000 0.00428 0.00427 2.92346 R11 2.05517 -0.00001 0.00000 0.00010 0.00010 2.05527 R12 2.04811 -0.00059 0.00000 -0.00143 -0.00142 2.04669 R13 2.93319 0.00050 0.00000 0.00140 0.00139 2.93458 R14 4.09910 0.00032 0.00000 0.00660 0.00661 4.10571 R15 2.04873 -0.00003 0.00000 -0.00017 -0.00017 2.04856 R16 2.04688 0.00015 0.00000 0.00035 0.00035 2.04723 R17 4.12148 0.00000 0.00000 -0.00052 -0.00054 4.12094 R18 2.04800 -0.00011 0.00000 -0.00037 -0.00037 2.04763 R19 2.04737 -0.00002 0.00000 -0.00031 -0.00028 2.04710 A1 1.98205 -0.00034 0.00000 -0.00386 -0.00392 1.97813 A2 1.92883 -0.00002 0.00000 0.00107 0.00111 1.92995 A3 1.88187 0.00025 0.00000 0.00264 0.00264 1.88451 A4 2.02798 -0.00028 0.00000 -0.01116 -0.01121 2.01678 A5 1.91118 0.00015 0.00000 0.00013 0.00011 1.91130 A6 1.89410 0.00001 0.00000 0.00018 0.00021 1.89431 A7 1.86137 -0.00003 0.00000 0.00009 0.00010 1.86147 A8 1.45341 0.00010 0.00000 0.00294 0.00295 1.45637 A9 2.23151 -0.00003 0.00000 0.00594 0.00593 2.23744 A10 2.10408 0.00016 0.00000 -0.00199 -0.00207 2.10202 A11 2.06179 -0.00027 0.00000 -0.00024 -0.00021 2.06157 A12 2.11651 0.00011 0.00000 0.00195 0.00198 2.11849 A13 2.09173 -0.00050 0.00000 -0.00565 -0.00568 2.08605 A14 2.11556 0.00064 0.00000 0.00579 0.00580 2.12137 A15 2.07543 -0.00015 0.00000 -0.00015 -0.00014 2.07528 A16 1.89312 -0.00016 0.00000 -0.00402 -0.00408 1.88905 A17 1.93038 -0.00007 0.00000 -0.00275 -0.00272 1.92766 A18 1.93448 -0.00022 0.00000 -0.00045 -0.00042 1.93406 A19 1.91120 0.00029 0.00000 0.00330 0.00329 1.91449 A20 1.91955 0.00012 0.00000 0.00283 0.00284 1.92239 A21 1.87518 0.00005 0.00000 0.00126 0.00124 1.87641 A22 1.95220 0.00052 0.00000 -0.00032 -0.00038 1.95182 A23 1.92741 -0.00015 0.00000 -0.00042 -0.00040 1.92701 A24 1.87973 -0.00020 0.00000 0.00017 0.00017 1.87990 A25 2.44068 0.00030 0.00000 -0.00191 -0.00199 2.43868 A26 1.91234 -0.00025 0.00000 0.00137 0.00138 1.91372 A27 1.90988 -0.00001 0.00000 -0.00113 -0.00110 1.90878 A28 1.65547 0.00001 0.00000 -0.00312 -0.00309 1.65238 A29 1.60193 -0.00012 0.00000 0.00506 0.00507 1.60700 A30 1.88060 0.00008 0.00000 0.00032 0.00031 1.88091 A31 1.99218 0.00021 0.00000 -0.00268 -0.00270 1.98948 A32 1.89165 -0.00008 0.00000 -0.00162 -0.00161 1.89003 A33 1.90130 -0.00008 0.00000 0.00043 0.00042 1.90172 A34 2.35523 0.00010 0.00000 0.00396 0.00386 2.35909 A35 1.91027 -0.00015 0.00000 -0.00081 -0.00079 1.90948 A36 1.89656 0.00005 0.00000 0.00358 0.00358 1.90014 A37 1.88504 0.00001 0.00000 -0.00812 -0.00811 1.87693 A38 1.44697 0.00001 0.00000 0.00325 0.00327 1.45023 A39 1.86796 0.00005 0.00000 0.00135 0.00134 1.86930 D1 0.65786 -0.00009 0.00000 0.01750 0.01750 0.67536 D2 -2.52634 0.00002 0.00000 0.01024 0.01025 -2.51609 D3 2.81349 -0.00016 0.00000 0.01566 0.01562 2.82910 D4 -0.37072 -0.00005 0.00000 0.00840 0.00837 -0.36235 D5 -1.44150 -0.00006 0.00000 0.01787 0.01787 -1.42363 D6 1.65748 0.00004 0.00000 0.01060 0.01062 1.66811 D7 1.19796 -0.00015 0.00000 0.01606 0.01602 1.21398 D8 -1.98624 -0.00005 0.00000 0.00880 0.00877 -1.97747 D9 -0.34505 -0.00012 0.00000 -0.01978 -0.01974 -0.36479 D10 -2.47858 -0.00001 0.00000 -0.01572 -0.01571 -2.49430 D11 1.77795 0.00002 0.00000 -0.01667 -0.01665 1.76130 D12 -2.51029 0.00003 0.00000 -0.01849 -0.01845 -2.52874 D13 1.63936 0.00015 0.00000 -0.01443 -0.01443 1.62494 D14 -0.38729 0.00018 0.00000 -0.01538 -0.01537 -0.40266 D15 1.74738 -0.00001 0.00000 -0.01877 -0.01875 1.72862 D16 -0.38616 0.00010 0.00000 -0.01472 -0.01473 -0.40089 D17 -2.41281 0.00013 0.00000 -0.01567 -0.01567 -2.42848 D18 -0.07453 0.00019 0.00000 0.00030 0.00029 -0.07424 D19 3.10021 0.00021 0.00000 0.00078 0.00079 3.10100 D20 3.11102 0.00009 0.00000 0.00785 0.00783 3.11885 D21 0.00258 0.00011 0.00000 0.00833 0.00833 0.01091 D22 -0.76418 0.00001 0.00000 -0.01236 -0.01233 -0.77651 D23 1.33206 0.00022 0.00000 -0.01250 -0.01248 1.31958 D24 -2.87320 0.00009 0.00000 -0.01299 -0.01295 -2.88616 D25 2.34502 0.00000 0.00000 -0.01271 -0.01270 2.33232 D26 -1.84192 0.00021 0.00000 -0.01285 -0.01285 -1.85477 D27 0.23600 0.00009 0.00000 -0.01334 -0.01333 0.22267 D28 0.99261 0.00029 0.00000 0.01005 0.01007 1.00269 D29 3.12733 0.00022 0.00000 0.01128 0.01129 3.13862 D30 -1.10661 0.00012 0.00000 0.01153 0.01154 -1.09507 D31 -1.11554 0.00030 0.00000 0.01388 0.01391 -1.10163 D32 1.01918 0.00024 0.00000 0.01511 0.01513 1.03431 D33 3.06843 0.00013 0.00000 0.01536 0.01538 3.08381 D34 3.11084 -0.00001 0.00000 0.00870 0.00872 3.11957 D35 -1.03762 -0.00007 0.00000 0.00993 0.00994 -1.02768 D36 1.01162 -0.00017 0.00000 0.01018 0.01019 1.02181 D37 -0.44705 -0.00001 0.00000 0.00758 0.00755 -0.43950 D38 -0.84831 0.00003 0.00000 0.01683 0.01689 -0.83142 D39 1.67625 -0.00009 0.00000 0.00302 0.00301 1.67927 D40 -2.57266 -0.00008 0.00000 0.00620 0.00620 -2.56646 D41 -0.42466 -0.00001 0.00000 0.00112 0.00111 -0.42355 D42 -0.82592 0.00003 0.00000 0.01038 0.01045 -0.81548 D43 1.69864 -0.00008 0.00000 -0.00343 -0.00343 1.69521 D44 -2.55027 -0.00008 0.00000 -0.00025 -0.00024 -2.55051 D45 -2.59036 0.00000 0.00000 0.00737 0.00735 -2.58301 D46 -2.99162 0.00004 0.00000 0.01662 0.01669 -2.97493 D47 -0.46706 -0.00007 0.00000 0.00281 0.00282 -0.46425 D48 1.56721 -0.00007 0.00000 0.00599 0.00600 1.57322 D49 1.63447 0.00005 0.00000 0.00684 0.00681 1.64128 D50 1.23321 0.00010 0.00000 0.01610 0.01615 1.24936 D51 -2.52542 -0.00002 0.00000 0.00229 0.00227 -2.52314 D52 -0.49114 -0.00002 0.00000 0.00547 0.00546 -0.48568 Item Value Threshold Converged? Maximum Force 0.003951 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.035676 0.001800 NO RMS Displacement 0.009141 0.001200 NO Predicted change in Energy=-3.092766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597180 0.058815 0.150882 2 6 0 -0.868191 0.393894 -0.031468 3 6 0 -1.261078 1.651060 -0.116249 4 6 0 -0.250225 2.762123 0.066661 5 6 0 0.636179 2.414221 1.285902 6 6 0 1.343053 1.042338 1.113268 7 1 0 0.713752 -0.956494 0.509826 8 1 0 1.074905 0.101154 -0.824687 9 1 0 -1.563756 -0.417567 -0.135731 10 1 0 -2.290317 1.907971 -0.282398 11 1 0 0.370186 2.861270 -0.821109 12 1 0 -0.746490 3.711669 0.225120 13 1 0 1.377524 3.188466 1.447530 14 1 0 -0.003412 2.381341 2.159678 15 1 0 2.344434 1.199007 0.730138 16 1 0 1.443378 0.575113 2.085443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514213 0.000000 3 C 2.461651 1.319854 0.000000 4 C 2.834266 2.449494 1.513189 0.000000 5 C 2.614906 2.842590 2.479522 1.547028 0.000000 6 C 1.565194 2.573033 2.943426 2.567408 1.552912 7 H 1.083182 2.149207 3.330355 3.867009 3.459774 8 H 1.087082 2.119084 2.891524 3.103422 3.161858 9 H 2.231306 1.073848 2.090743 3.446266 3.857431 10 H 3.456117 2.092328 1.073751 2.239061 3.358606 11 H 2.974903 2.871421 2.149991 1.087601 2.170276 12 H 3.892853 3.329907 2.151150 1.083063 2.172649 13 H 3.476341 3.878183 3.430925 2.176726 1.084052 14 H 3.128914 3.082030 2.700903 2.141642 1.083348 15 H 2.165289 3.398413 3.731011 3.100934 2.168814 16 H 2.173740 3.139667 3.649547 3.424440 2.161749 6 7 8 9 10 6 C 0.000000 7 H 2.180709 0.000000 8 H 2.171037 1.740683 0.000000 9 H 3.484373 2.427803 2.776016 0.000000 10 H 3.987303 4.225780 3.857899 2.440805 0.000000 11 H 2.827861 4.057678 2.848663 3.867899 2.877024 12 H 3.504329 4.899501 4.177965 4.224775 2.427819 13 H 2.172276 4.301229 3.845262 4.915415 4.252690 14 H 2.168149 3.791765 3.907487 3.941758 3.379015 15 H 1.083559 2.711797 2.287895 4.317058 4.796747 16 H 1.083277 2.315328 2.971408 3.868059 4.617755 11 12 13 14 15 11 H 0.000000 12 H 1.750640 0.000000 13 H 2.503699 2.505885 0.000000 14 H 3.042203 2.462610 1.750882 0.000000 15 H 3.011170 4.015262 2.325406 2.992304 0.000000 16 H 3.850494 4.253741 2.690889 2.315421 1.742985 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 -1.176267 -0.832438 0.263162 2 6 0 0.126045 -1.441929 -0.211543 3 6 0 1.255276 -0.765549 -0.114790 4 6 0 1.228607 0.662492 0.384939 5 6 0 0.060609 1.398073 -0.313629 6 6 0 -1.299992 0.694315 -0.058632 7 1 0 -2.021054 -1.361178 -0.161163 8 1 0 -1.235355 -0.964426 1.340583 9 1 0 0.107860 -2.449728 -0.581892 10 1 0 2.193986 -1.194094 -0.411632 11 1 0 1.083811 0.685259 1.462618 12 1 0 2.165295 1.162515 0.171356 13 1 0 0.007197 2.427372 0.022321 14 1 0 0.266291 1.407705 -1.377229 15 1 0 -1.805089 1.176627 0.769831 16 1 0 -1.928611 0.820165 -0.931838 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6502278 4.5625697 2.5975445 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7747145153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720176169 A.U. after 10 cycles Convg = 0.7801D-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 -0.000183653 0.000075723 0.000185493 2 6 -0.000945418 0.003054092 -0.001179997 3 6 0.000813944 -0.003462001 0.000537228 4 6 0.000235973 -0.000079694 0.000132307 5 6 0.000185210 -0.000156612 -0.000079704 6 6 0.000119142 0.000083058 -0.000192797 7 1 -0.000286711 0.000031147 0.000040399 8 1 0.000012571 0.000026510 0.000043939 9 1 -0.000162649 0.000114546 0.000288203 10 1 0.000153662 -0.000387884 -0.000056303 11 1 0.000096153 0.000029782 0.000180185 12 1 -0.000011801 0.000142785 0.000244599 13 1 0.000100617 -0.000061046 0.000094702 14 1 -0.000197896 0.000235023 -0.000218128 15 1 0.000053181 0.000102640 -0.000030168 16 1 0.000017675 0.000251931 0.000010040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003462001 RMS 0.000730018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003451206 RMS 0.000363202 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 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 --- -0.00687 0.00204 0.01132 0.01370 0.01677 Eigenvalues --- 0.02286 0.02761 0.03568 0.04000 0.04627 Eigenvalues --- 0.05212 0.05471 0.05790 0.06860 0.07158 Eigenvalues --- 0.07619 0.08833 0.09768 0.10006 0.11613 Eigenvalues --- 0.11755 0.13923 0.14458 0.15992 0.16072 Eigenvalues --- 0.17641 0.19205 0.20215 0.25326 0.27441 Eigenvalues --- 0.28021 0.30016 0.31576 0.31583 0.31588 Eigenvalues --- 0.31603 0.31626 0.32109 0.33135 0.37231 Eigenvalues --- 0.37253 0.459511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D6 D17 D2 D4 D15 1 0.22414 -0.20936 0.20459 0.20389 -0.20302 D38 D14 D16 D11 D8 1 0.20111 -0.19888 -0.19639 -0.19519 0.19300 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04152 -0.00232 0.00012 -0.00687 2 R2 0.04115 0.00055 0.00000 0.00204 3 R3 -0.06979 -0.00193 -0.00007 0.01132 4 R4 -0.00121 0.00015 -0.00034 0.01370 5 R5 0.07288 0.01254 -0.00008 0.01677 6 R6 -0.01055 -0.05564 0.00008 0.02286 7 R7 -0.00383 -0.00187 0.00013 0.02761 8 R8 -0.00347 0.01406 -0.00020 0.03568 9 R9 -0.00382 -0.00620 0.00004 0.04000 10 R10 -0.07383 -0.00581 0.00001 0.04627 11 R11 -0.00125 -0.00072 0.00004 0.05212 12 R12 0.00093 0.00329 -0.00003 0.05471 13 R13 0.02711 -0.00244 0.00012 0.05790 14 R14 0.11331 0.00465 -0.00007 0.06860 15 R15 -0.00099 0.00058 0.00023 0.07158 16 R16 -0.00094 -0.00236 0.00008 0.07619 17 R17 0.14562 0.00120 -0.00018 0.08833 18 R18 -0.00096 0.00197 0.00022 0.09768 19 R19 0.02685 -0.00243 0.00017 0.10006 20 A1 -0.05784 -0.01340 0.00012 0.11613 21 A2 -0.05704 0.00931 0.00023 0.11755 22 A3 0.03366 0.00053 -0.00003 0.13923 23 A4 0.07997 -0.10328 -0.00002 0.14458 24 A5 0.11601 0.00155 0.00006 0.15992 25 A6 0.01564 -0.00916 0.00049 0.16072 26 A7 -0.05091 0.01237 -0.00012 0.17641 27 A8 0.06530 0.04016 0.00004 0.19205 28 A9 -0.09687 0.06694 -0.00027 0.20215 29 A10 0.04856 -0.03568 -0.00006 0.25326 30 A11 -0.02104 0.03075 0.00022 0.27441 31 A12 -0.02579 0.00824 -0.00018 0.28021 32 A13 0.00064 -0.02144 -0.00030 0.30016 33 A14 -0.00279 -0.00352 0.00002 0.31576 34 A15 0.00200 0.02524 0.00002 0.31583 35 A16 0.00509 -0.01882 -0.00017 0.31588 36 A17 0.00340 -0.00013 -0.00003 0.31603 37 A18 -0.01050 0.02532 -0.00012 0.31626 38 A19 -0.18992 -0.01362 0.00017 0.32109 39 A20 0.13000 0.00536 0.00011 0.33135 40 A21 0.05985 0.00187 -0.00004 0.37231 41 A22 0.02901 -0.02720 -0.00003 0.37253 42 A23 0.05790 0.01409 -0.00367 0.45951 43 A24 0.01150 -0.00625 0.000001000.00000 44 A25 -0.01026 -0.02698 0.000001000.00000 45 A26 -0.04588 0.01589 0.000001000.00000 46 A27 0.05808 0.00298 0.000001000.00000 47 A28 0.06694 -0.01661 0.000001000.00000 48 A29 0.00557 0.02703 0.000001000.00000 49 A30 -0.11472 0.00096 0.000001000.00000 50 A31 0.02744 -0.02205 0.000001000.00000 51 A32 -0.03159 -0.00727 0.000001000.00000 52 A33 0.01214 0.00993 0.000001000.00000 53 A34 -0.02202 0.04618 0.000001000.00000 54 A35 0.02315 0.01047 0.000001000.00000 55 A36 0.19491 0.00104 0.000001000.00000 56 A37 -0.02176 -0.09278 0.000001000.00000 57 A38 0.01335 0.04539 0.000001000.00000 58 A39 -0.24707 0.00978 0.000001000.00000 59 D1 -0.07575 0.12973 0.000001000.00000 60 D2 -0.03769 0.20459 0.000001000.00000 61 D3 -0.00944 0.12904 0.000001000.00000 62 D4 0.02862 0.20389 0.000001000.00000 63 D5 -0.08230 0.14929 0.000001000.00000 64 D6 -0.04424 0.22414 0.000001000.00000 65 D7 -0.08983 0.11815 0.000001000.00000 66 D8 -0.05177 0.19300 0.000001000.00000 67 D9 -0.00397 -0.18884 0.000001000.00000 68 D10 -0.02888 -0.18222 0.000001000.00000 69 D11 0.27484 -0.19519 0.000001000.00000 70 D12 0.02391 -0.19253 0.000001000.00000 71 D13 -0.00101 -0.18591 0.000001000.00000 72 D14 0.30272 -0.19888 0.000001000.00000 73 D15 0.01252 -0.20302 0.000001000.00000 74 D16 -0.01239 -0.19639 0.000001000.00000 75 D17 0.29133 -0.20936 0.000001000.00000 76 D18 0.07289 0.03375 0.000001000.00000 77 D19 0.07780 0.02377 0.000001000.00000 78 D20 0.03334 -0.04417 0.000001000.00000 79 D21 0.03825 -0.05416 0.000001000.00000 80 D22 -0.03417 -0.12692 0.000001000.00000 81 D23 -0.26121 -0.15534 0.000001000.00000 82 D24 -0.19118 -0.13696 0.000001000.00000 83 D25 -0.03904 -0.11772 0.000001000.00000 84 D26 -0.26608 -0.14615 0.000001000.00000 85 D27 -0.19605 -0.12776 0.000001000.00000 86 D28 -0.04646 0.04563 0.000001000.00000 87 D29 -0.04399 0.05710 0.000001000.00000 88 D30 -0.14311 0.06240 0.000001000.00000 89 D31 0.05910 0.06535 0.000001000.00000 90 D32 0.06158 0.07683 0.000001000.00000 91 D33 -0.03754 0.08212 0.000001000.00000 92 D34 0.02296 0.06810 0.000001000.00000 93 D35 0.02544 0.07958 0.000001000.00000 94 D36 -0.07368 0.08487 0.000001000.00000 95 D37 0.06240 0.10641 0.000001000.00000 96 D38 0.10318 0.20111 0.000001000.00000 97 D39 0.05744 0.08965 0.000001000.00000 98 D40 -0.11541 0.10783 0.000001000.00000 99 D41 0.04439 0.05658 0.000001000.00000 100 D42 0.08517 0.15128 0.000001000.00000 101 D43 0.03944 0.03982 0.000001000.00000 102 D44 -0.13342 0.05800 0.000001000.00000 103 D45 0.00115 0.09579 0.000001000.00000 104 D46 0.04193 0.19049 0.000001000.00000 105 D47 -0.00380 0.07903 0.000001000.00000 106 D48 -0.17666 0.09721 0.000001000.00000 107 D49 0.13300 0.08353 0.000001000.00000 108 D50 0.17378 0.17823 0.000001000.00000 109 D51 0.12804 0.06677 0.000001000.00000 110 D52 -0.04481 0.08495 0.000001000.00000 RFO step: Lambda0=1.939014470D-06 Lambda=-4.62737906D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00251475 RMS(Int)= 0.00000895 Iteration 2 RMS(Cart)= 0.00000817 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86145 -0.00003 0.00000 -0.00055 -0.00055 2.86089 R2 2.95779 0.00002 0.00000 0.00052 0.00052 2.95831 R3 2.04692 0.00000 0.00000 -0.00017 -0.00017 2.04675 R4 2.05429 -0.00003 0.00000 -0.00004 -0.00004 2.05425 R5 4.10777 0.00010 0.00000 0.00117 0.00117 4.10894 R6 2.49416 -0.00345 0.00000 -0.00652 -0.00651 2.48765 R7 2.02928 -0.00001 0.00000 0.00000 0.00000 2.02928 R8 2.85951 0.00061 0.00000 0.00143 0.00143 2.86095 R9 2.02910 -0.00023 0.00000 -0.00054 -0.00054 2.02855 R10 2.92346 -0.00034 0.00000 -0.00164 -0.00164 2.92182 R11 2.05527 -0.00009 0.00000 -0.00024 -0.00024 2.05503 R12 2.04669 0.00035 0.00000 0.00049 0.00050 2.04719 R13 2.93458 -0.00053 0.00000 -0.00093 -0.00094 2.93364 R14 4.10571 -0.00023 0.00000 -0.00261 -0.00261 4.10310 R15 2.04856 0.00004 0.00000 0.00014 0.00014 2.04871 R16 2.04723 -0.00007 0.00000 -0.00018 -0.00018 2.04705 R17 4.12094 -0.00001 0.00000 0.00074 0.00074 4.12168 R18 2.04763 0.00007 0.00000 0.00019 0.00019 2.04782 R19 2.04710 -0.00015 0.00000 -0.00028 -0.00028 2.04682 A1 1.97813 0.00018 0.00000 0.00160 0.00159 1.97972 A2 1.92995 -0.00010 0.00000 -0.00156 -0.00155 1.92839 A3 1.88451 -0.00010 0.00000 -0.00038 -0.00038 1.88413 A4 2.01678 0.00015 0.00000 0.00355 0.00354 2.02032 A5 1.91130 -0.00002 0.00000 0.00030 0.00029 1.91159 A6 1.89431 -0.00003 0.00000 -0.00047 -0.00047 1.89384 A7 1.86147 0.00006 0.00000 0.00046 0.00047 1.86194 A8 1.45637 0.00006 0.00000 -0.00031 -0.00031 1.45606 A9 2.23744 -0.00006 0.00000 -0.00243 -0.00243 2.23501 A10 2.10202 0.00010 0.00000 0.00102 0.00100 2.10302 A11 2.06157 0.00012 0.00000 0.00057 0.00054 2.06212 A12 2.11849 -0.00022 0.00000 -0.00104 -0.00106 2.11742 A13 2.08605 0.00033 0.00000 0.00173 0.00174 2.08779 A14 2.12137 -0.00051 0.00000 -0.00267 -0.00268 2.11869 A15 2.07528 0.00018 0.00000 0.00104 0.00104 2.07632 A16 1.88905 0.00002 0.00000 0.00069 0.00069 1.88974 A17 1.92766 -0.00002 0.00000 0.00085 0.00085 1.92851 A18 1.93406 0.00019 0.00000 0.00043 0.00043 1.93449 A19 1.91449 -0.00007 0.00000 -0.00113 -0.00113 1.91336 A20 1.92239 -0.00014 0.00000 -0.00111 -0.00111 1.92128 A21 1.87641 0.00001 0.00000 0.00023 0.00023 1.87664 A22 1.95182 -0.00030 0.00000 -0.00036 -0.00037 1.95145 A23 1.92701 0.00017 0.00000 0.00083 0.00083 1.92784 A24 1.87990 -0.00007 0.00000 -0.00120 -0.00120 1.87870 A25 2.43868 -0.00015 0.00000 0.00029 0.00028 2.43897 A26 1.91372 0.00009 0.00000 -0.00013 -0.00013 1.91359 A27 1.90878 0.00018 0.00000 0.00108 0.00108 1.90986 A28 1.65238 0.00006 0.00000 0.00109 0.00109 1.65348 A29 1.60700 -0.00015 0.00000 -0.00244 -0.00243 1.60457 A30 1.88091 -0.00006 0.00000 -0.00022 -0.00022 1.88069 A31 1.98948 -0.00025 0.00000 0.00073 0.00073 1.99021 A32 1.89003 0.00007 0.00000 0.00007 0.00007 1.89011 A33 1.90172 0.00014 0.00000 0.00066 0.00065 1.90238 A34 2.35909 -0.00029 0.00000 -0.00170 -0.00171 2.35738 A35 1.90948 0.00016 0.00000 0.00000 0.00000 1.90948 A36 1.90014 -0.00010 0.00000 -0.00169 -0.00169 1.89845 A37 1.87693 0.00011 0.00000 0.00283 0.00283 1.87976 A38 1.45023 0.00014 0.00000 -0.00009 -0.00009 1.45014 A39 1.86930 -0.00001 0.00000 0.00022 0.00021 1.86952 D1 0.67536 -0.00004 0.00000 -0.00864 -0.00864 0.66671 D2 -2.51609 0.00007 0.00000 0.00371 0.00371 -2.51238 D3 2.82910 0.00000 0.00000 -0.00827 -0.00828 2.82082 D4 -0.36235 0.00011 0.00000 0.00408 0.00408 -0.35827 D5 -1.42363 -0.00004 0.00000 -0.00879 -0.00879 -1.43242 D6 1.66811 0.00007 0.00000 0.00356 0.00357 1.67167 D7 1.21398 -0.00008 0.00000 -0.00854 -0.00855 1.20543 D8 -1.97747 0.00003 0.00000 0.00381 0.00381 -1.97366 D9 -0.36479 0.00018 0.00000 0.00578 0.00579 -0.35900 D10 -2.49430 0.00009 0.00000 0.00524 0.00524 -2.48906 D11 1.76130 -0.00002 0.00000 0.00459 0.00459 1.76589 D12 -2.52874 0.00019 0.00000 0.00644 0.00645 -2.52229 D13 1.62494 0.00010 0.00000 0.00590 0.00590 1.63084 D14 -0.40266 -0.00001 0.00000 0.00525 0.00526 -0.39740 D15 1.72862 0.00014 0.00000 0.00599 0.00600 1.73462 D16 -0.40089 0.00005 0.00000 0.00545 0.00545 -0.39544 D17 -2.42848 -0.00006 0.00000 0.00480 0.00480 -2.42368 D18 -0.07424 0.00005 0.00000 0.00571 0.00571 -0.06854 D19 3.10100 -0.00006 0.00000 0.00212 0.00212 3.10312 D20 3.11885 -0.00008 0.00000 -0.00710 -0.00709 3.11176 D21 0.01091 -0.00019 0.00000 -0.01069 -0.01068 0.00023 D22 -0.77651 -0.00011 0.00000 -0.00101 -0.00101 -0.77752 D23 1.31958 -0.00020 0.00000 -0.00145 -0.00145 1.31813 D24 -2.88616 -0.00008 0.00000 -0.00034 -0.00034 -2.88650 D25 2.33232 -0.00002 0.00000 0.00242 0.00242 2.33475 D26 -1.85477 -0.00011 0.00000 0.00198 0.00198 -1.85279 D27 0.22267 0.00002 0.00000 0.00309 0.00309 0.22577 D28 1.00269 -0.00018 0.00000 -0.00241 -0.00241 1.00027 D29 3.13862 -0.00015 0.00000 -0.00224 -0.00224 3.13638 D30 -1.09507 -0.00017 0.00000 -0.00275 -0.00275 -1.09781 D31 -1.10163 -0.00012 0.00000 -0.00320 -0.00320 -1.10482 D32 1.03431 -0.00009 0.00000 -0.00303 -0.00302 1.03128 D33 3.08381 -0.00012 0.00000 -0.00353 -0.00353 3.08028 D34 3.11957 -0.00001 0.00000 -0.00213 -0.00213 3.11744 D35 -1.02768 0.00002 0.00000 -0.00196 -0.00195 -1.02964 D36 1.02181 -0.00001 0.00000 -0.00246 -0.00246 1.01935 D37 -0.43950 0.00002 0.00000 -0.00110 -0.00110 -0.44060 D38 -0.83142 0.00003 0.00000 -0.00402 -0.00402 -0.83544 D39 1.67927 0.00006 0.00000 -0.00050 -0.00050 1.67876 D40 -2.56646 0.00008 0.00000 -0.00120 -0.00120 -2.56765 D41 -0.42355 0.00003 0.00000 0.00047 0.00047 -0.42309 D42 -0.81548 0.00004 0.00000 -0.00246 -0.00245 -0.81793 D43 1.69521 0.00007 0.00000 0.00107 0.00107 1.69628 D44 -2.55051 0.00009 0.00000 0.00037 0.00037 -2.55014 D45 -2.58301 -0.00005 0.00000 -0.00182 -0.00182 -2.58483 D46 -2.97493 -0.00004 0.00000 -0.00475 -0.00474 -2.97967 D47 -0.46425 -0.00001 0.00000 -0.00122 -0.00122 -0.46547 D48 1.57322 0.00001 0.00000 -0.00192 -0.00192 1.57130 D49 1.64128 -0.00014 0.00000 -0.00211 -0.00212 1.63916 D50 1.24936 -0.00013 0.00000 -0.00504 -0.00504 1.24432 D51 -2.52314 -0.00010 0.00000 -0.00152 -0.00152 -2.52466 D52 -0.48568 -0.00008 0.00000 -0.00221 -0.00222 -0.48789 Item Value Threshold Converged? Maximum Force 0.003451 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.009527 0.001800 NO RMS Displacement 0.002516 0.001200 NO Predicted change in Energy=-2.219661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596359 0.058439 0.151149 2 6 0 -0.867704 0.395066 -0.036347 3 6 0 -1.259806 1.649140 -0.116862 4 6 0 -0.250340 2.762135 0.068226 5 6 0 0.636838 2.414455 1.285863 6 6 0 1.343389 1.043136 1.111883 7 1 0 0.708711 -0.955989 0.513649 8 1 0 1.076396 0.096499 -0.823437 9 1 0 -1.565142 -0.415347 -0.136166 10 1 0 -2.289114 1.903492 -0.284660 11 1 0 0.370492 2.864485 -0.818732 12 1 0 -0.747924 3.710841 0.229347 13 1 0 1.378421 3.188532 1.447706 14 1 0 -0.002807 2.381929 2.159497 15 1 0 2.344233 1.200023 0.727159 16 1 0 1.445119 0.577543 2.084531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513920 0.000000 3 C 2.459168 1.316407 0.000000 4 C 2.834386 2.448487 1.513947 0.000000 5 C 2.615344 2.844261 2.480041 1.546158 0.000000 6 C 1.565469 2.574366 2.941714 2.565960 1.552417 7 H 1.083094 2.147773 3.325552 3.865569 3.458522 8 H 1.087061 2.118532 2.892712 3.108199 3.164692 9 H 2.231391 1.073849 2.087033 3.444832 3.857286 10 H 3.452551 2.087442 1.073464 2.240178 3.359884 11 H 2.977512 2.871112 2.151175 1.087475 2.168591 12 H 3.892718 3.328559 2.152323 1.083326 2.171269 13 H 3.477091 3.879555 3.431886 2.176612 1.084128 14 H 3.129068 3.085029 2.701637 2.139917 1.083255 15 H 2.165656 3.398152 3.728696 3.099386 2.168453 16 H 2.174358 3.143338 3.648435 3.422355 2.159963 6 7 8 9 10 6 C 0.000000 7 H 2.181101 0.000000 8 H 2.170915 1.740897 0.000000 9 H 3.484875 2.425893 2.777058 0.000000 10 H 3.985678 4.219109 3.857741 2.433762 0.000000 11 H 2.826856 4.060252 2.856583 3.869092 2.877889 12 H 3.502730 4.897134 4.183296 4.222188 2.430222 13 H 2.171803 4.300933 3.848373 4.915400 4.254790 14 H 2.168434 3.789032 3.909701 3.941536 3.380830 15 H 1.083657 2.714573 2.286815 4.317170 4.794429 16 H 1.083130 2.315532 2.970461 3.870271 4.616894 11 12 13 14 15 11 H 0.000000 12 H 1.750898 0.000000 13 H 2.501533 2.505703 0.000000 14 H 3.040076 2.459002 1.750728 0.000000 15 H 3.009296 4.014157 2.325112 2.992839 0.000000 16 H 3.848878 4.250731 2.688357 2.314718 1.743085 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 -1.165375 -0.847963 0.261064 2 6 0 0.146158 -1.440890 -0.208267 3 6 0 1.262966 -0.750312 -0.114615 4 6 0 1.219636 0.678610 0.383724 5 6 0 0.042585 1.399555 -0.312979 6 6 0 -1.308069 0.678051 -0.057701 7 1 0 -2.000580 -1.387209 -0.168749 8 1 0 -1.227788 -0.982878 1.337914 9 1 0 0.141777 -2.446936 -0.583772 10 1 0 2.205961 -1.169321 -0.410448 11 1 0 1.075813 0.701831 1.461396 12 1 0 2.149641 1.190469 0.167653 13 1 0 -0.024369 2.427982 0.023457 14 1 0 0.248750 1.412608 -1.376354 15 1 0 -1.818573 1.152608 0.772055 16 1 0 -1.938042 0.798542 -0.930505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6519233 4.5655745 2.5975151 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8357889749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720195273 A.U. after 10 cycles Convg = 0.4186D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007654 -0.000154796 -0.000055999 2 6 0.000248504 -0.000728944 0.000399770 3 6 -0.000223675 0.000840811 -0.000265936 4 6 -0.000047334 0.000193393 -0.000108204 5 6 0.000036966 -0.000162666 0.000053078 6 6 0.000091399 0.000004444 -0.000069407 7 1 -0.000103149 -0.000021032 0.000044236 8 1 0.000069726 -0.000064288 0.000055236 9 1 0.000060244 -0.000065209 -0.000184153 10 1 -0.000041782 0.000091774 0.000065934 11 1 -0.000048719 0.000004993 -0.000016077 12 1 -0.000049824 -0.000051220 0.000073043 13 1 0.000019486 -0.000053647 0.000028605 14 1 -0.000107848 0.000086337 -0.000020857 15 1 -0.000037709 0.000075981 -0.000015401 16 1 0.000126062 0.000004070 0.000016132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000840811 RMS 0.000196038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000930683 RMS 0.000101232 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 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 --- -0.01136 0.00244 0.01130 0.01308 0.01878 Eigenvalues --- 0.02271 0.02712 0.03561 0.03999 0.04626 Eigenvalues --- 0.05208 0.05473 0.05790 0.06858 0.07155 Eigenvalues --- 0.07604 0.08855 0.09747 0.10008 0.11614 Eigenvalues --- 0.11712 0.13931 0.14472 0.16000 0.16167 Eigenvalues --- 0.17637 0.19220 0.20275 0.25329 0.27447 Eigenvalues --- 0.28037 0.30004 0.31576 0.31582 0.31591 Eigenvalues --- 0.31604 0.31632 0.32122 0.33141 0.37231 Eigenvalues --- 0.37253 0.490031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D15 D17 D38 D12 D14 1 0.22633 0.22595 -0.22165 0.21662 0.21624 D16 D46 D9 D11 D13 1 0.21455 -0.21086 0.20914 0.20875 0.20484 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04150 0.00149 0.00024 -0.01136 2 R2 0.04120 0.00290 0.00005 0.00244 3 R3 -0.06985 0.00133 -0.00001 0.01130 4 R4 -0.00121 -0.00056 -0.00005 0.01308 5 R5 0.07272 -0.00718 0.00011 0.01878 6 R6 -0.01023 0.06642 0.00003 0.02271 7 R7 -0.00383 0.00230 0.00002 0.02712 8 R8 -0.00344 -0.01129 0.00001 0.03561 9 R9 -0.00380 0.00674 0.00004 0.03999 10 R10 -0.07385 0.00428 0.00000 0.04626 11 R11 -0.00124 -0.00030 -0.00001 0.05208 12 R12 0.00107 -0.00513 0.00005 0.05473 13 R13 0.02706 0.00261 -0.00001 0.05790 14 R14 0.11341 -0.01258 0.00000 0.06858 15 R15 -0.00100 -0.00088 0.00001 0.07155 16 R16 -0.00094 0.00275 0.00004 0.07604 17 R17 0.14550 0.00435 0.00001 0.08855 18 R18 -0.00097 -0.00202 0.00006 0.09747 19 R19 0.02706 0.00377 0.00001 0.10008 20 A1 -0.05779 0.01566 0.00003 0.11614 21 A2 -0.05739 -0.01470 0.00011 0.11712 22 A3 0.03362 0.00325 -0.00007 0.13931 23 A4 0.07985 0.11159 0.00010 0.14472 24 A5 0.11595 0.00058 -0.00003 0.16000 25 A6 0.01578 0.00451 -0.00011 0.16167 26 A7 -0.05072 -0.01051 -0.00005 0.17637 27 A8 0.06584 -0.04014 -0.00005 0.19220 28 A9 -0.09697 -0.07798 0.00014 0.20275 29 A10 0.04790 0.03772 0.00001 0.25329 30 A11 -0.02126 -0.02898 -0.00001 0.27447 31 A12 -0.02536 -0.00583 0.00006 0.28037 32 A13 0.00075 0.02337 -0.00001 0.30004 33 A14 -0.00261 -0.00012 0.00000 0.31576 34 A15 0.00173 -0.02370 0.00001 0.31582 35 A16 0.00520 0.01350 0.00001 0.31591 36 A17 0.00336 0.01282 -0.00003 0.31604 37 A18 -0.01049 -0.02014 0.00004 0.31632 38 A19 -0.18995 0.00507 -0.00003 0.32122 39 A20 0.12990 -0.00917 -0.00002 0.33141 40 A21 0.05994 -0.00215 -0.00002 0.37231 41 A22 0.02885 0.02638 -0.00003 0.37253 42 A23 0.05797 -0.01174 0.00098 0.49003 43 A24 0.01157 -0.00092 0.000001000.00000 44 A25 -0.01033 0.02744 0.000001000.00000 45 A26 -0.04583 -0.01958 0.000001000.00000 46 A27 0.05813 0.00517 0.000001000.00000 47 A28 0.06687 0.01712 0.000001000.00000 48 A29 0.00570 -0.03387 0.000001000.00000 49 A30 -0.11469 0.00041 0.000001000.00000 50 A31 0.02740 0.02729 0.000001000.00000 51 A32 -0.03149 0.00755 0.000001000.00000 52 A33 0.01188 -0.00897 0.000001000.00000 53 A34 -0.02180 -0.05113 0.000001000.00000 54 A35 0.02320 -0.00936 0.000001000.00000 55 A36 0.19513 -0.00958 0.000001000.00000 56 A37 -0.02201 0.10199 0.000001000.00000 57 A38 0.01384 -0.04583 0.000001000.00000 58 A39 -0.24709 -0.00901 0.000001000.00000 59 D1 -0.07534 -0.16698 0.000001000.00000 60 D2 -0.03765 -0.07979 0.000001000.00000 61 D3 -0.00936 -0.16598 0.000001000.00000 62 D4 0.02833 -0.07879 0.000001000.00000 63 D5 -0.08212 -0.18474 0.000001000.00000 64 D6 -0.04443 -0.09756 0.000001000.00000 65 D7 -0.08988 -0.15546 0.000001000.00000 66 D8 -0.05219 -0.06828 0.000001000.00000 67 D9 -0.00431 0.20914 0.000001000.00000 68 D10 -0.02933 0.19736 0.000001000.00000 69 D11 0.27468 0.20875 0.000001000.00000 70 D12 0.02395 0.21662 0.000001000.00000 71 D13 -0.00107 0.20484 0.000001000.00000 72 D14 0.30294 0.21624 0.000001000.00000 73 D15 0.01229 0.22633 0.000001000.00000 74 D16 -0.01273 0.21455 0.000001000.00000 75 D17 0.29128 0.22595 0.000001000.00000 76 D18 0.07269 0.00213 0.000001000.00000 77 D19 0.07786 0.02033 0.000001000.00000 78 D20 0.03363 -0.08739 0.000001000.00000 79 D21 0.03881 -0.06920 0.000001000.00000 80 D22 -0.03391 0.10625 0.000001000.00000 81 D23 -0.26109 0.12853 0.000001000.00000 82 D24 -0.19092 0.12122 0.000001000.00000 83 D25 -0.03903 0.08888 0.000001000.00000 84 D26 -0.26621 0.11117 0.000001000.00000 85 D27 -0.19604 0.10385 0.000001000.00000 86 D28 -0.04650 -0.04016 0.000001000.00000 87 D29 -0.04400 -0.05526 0.000001000.00000 88 D30 -0.14304 -0.06178 0.000001000.00000 89 D31 0.05920 -0.06700 0.000001000.00000 90 D32 0.06171 -0.08210 0.000001000.00000 91 D33 -0.03733 -0.08863 0.000001000.00000 92 D34 0.02298 -0.06195 0.000001000.00000 93 D35 0.02548 -0.07705 0.000001000.00000 94 D36 -0.07356 -0.08358 0.000001000.00000 95 D37 0.06226 -0.11663 0.000001000.00000 96 D38 0.10344 -0.22165 0.000001000.00000 97 D39 0.05748 -0.09508 0.000001000.00000 98 D40 -0.11528 -0.11651 0.000001000.00000 99 D41 0.04408 -0.07107 0.000001000.00000 100 D42 0.08525 -0.17610 0.000001000.00000 101 D43 0.03930 -0.04952 0.000001000.00000 102 D44 -0.13346 -0.07096 0.000001000.00000 103 D45 0.00100 -0.10584 0.000001000.00000 104 D46 0.04217 -0.21086 0.000001000.00000 105 D47 -0.00378 -0.08429 0.000001000.00000 106 D48 -0.17655 -0.10572 0.000001000.00000 107 D49 0.13286 -0.09785 0.000001000.00000 108 D50 0.17403 -0.20288 0.000001000.00000 109 D51 0.12808 -0.07630 0.000001000.00000 110 D52 -0.04468 -0.09774 0.000001000.00000 RFO step: Lambda0=5.027379659D-06 Lambda=-4.44650241D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197487 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000187 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86089 0.00002 0.00000 -0.00002 -0.00002 2.86087 R2 2.95831 0.00002 0.00000 -0.00017 -0.00018 2.95813 R3 2.04675 -0.00004 0.00000 0.00000 0.00001 2.04676 R4 2.05425 -0.00002 0.00000 -0.00002 -0.00002 2.05423 R5 4.10894 0.00001 0.00000 -0.00002 -0.00002 4.10892 R6 2.48765 0.00093 0.00000 0.00037 0.00037 2.48802 R7 2.02928 0.00003 0.00000 0.00005 0.00005 2.02934 R8 2.86095 -0.00009 0.00000 0.00003 0.00003 2.86098 R9 2.02855 0.00005 0.00000 0.00002 0.00002 2.02857 R10 2.92182 0.00011 0.00000 0.00037 0.00037 2.92218 R11 2.05503 -0.00001 0.00000 -0.00004 -0.00004 2.05499 R12 2.04719 -0.00008 0.00000 0.00001 0.00001 2.04720 R13 2.93364 0.00014 0.00000 0.00037 0.00037 2.93401 R14 4.10310 0.00006 0.00000 -0.00011 -0.00011 4.10299 R15 2.04871 -0.00002 0.00000 -0.00003 -0.00003 2.04867 R16 2.04705 0.00004 0.00000 0.00007 0.00007 2.04712 R17 4.12168 0.00006 0.00000 0.00021 0.00021 4.12189 R18 2.04782 -0.00002 0.00000 -0.00002 -0.00002 2.04779 R19 2.04682 0.00004 0.00000 0.00005 0.00005 2.04687 A1 1.97972 -0.00005 0.00000 -0.00056 -0.00056 1.97916 A2 1.92839 -0.00002 0.00000 0.00006 0.00006 1.92845 A3 1.88413 0.00006 0.00000 0.00021 0.00021 1.88434 A4 2.02032 -0.00004 0.00000 -0.00269 -0.00269 2.01763 A5 1.91159 0.00005 0.00000 0.00026 0.00026 1.91185 A6 1.89384 -0.00002 0.00000 -0.00009 -0.00009 1.89375 A7 1.86194 -0.00001 0.00000 0.00016 0.00016 1.86209 A8 1.45606 0.00002 0.00000 0.00104 0.00105 1.45710 A9 2.23501 -0.00003 0.00000 0.00172 0.00172 2.23673 A10 2.10302 0.00002 0.00000 -0.00017 -0.00017 2.10284 A11 2.06212 -0.00008 0.00000 -0.00011 -0.00011 2.06201 A12 2.11742 0.00006 0.00000 0.00011 0.00011 2.11753 A13 2.08779 -0.00009 0.00000 -0.00003 -0.00003 2.08776 A14 2.11869 0.00013 0.00000 0.00019 0.00019 2.11888 A15 2.07632 -0.00003 0.00000 -0.00018 -0.00018 2.07614 A16 1.88974 -0.00004 0.00000 0.00029 0.00029 1.89003 A17 1.92851 -0.00001 0.00000 -0.00044 -0.00044 1.92807 A18 1.93449 -0.00001 0.00000 -0.00020 -0.00020 1.93429 A19 1.91336 0.00002 0.00000 0.00034 0.00034 1.91370 A20 1.92128 0.00001 0.00000 -0.00032 -0.00032 1.92095 A21 1.87664 0.00002 0.00000 0.00033 0.00033 1.87697 A22 1.95145 0.00015 0.00000 0.00095 0.00095 1.95240 A23 1.92784 -0.00003 0.00000 -0.00011 -0.00011 1.92773 A24 1.87870 -0.00008 0.00000 -0.00056 -0.00056 1.87814 A25 2.43897 0.00012 0.00000 0.00099 0.00098 2.43995 A26 1.91359 -0.00008 0.00000 -0.00011 -0.00011 1.91348 A27 1.90986 0.00002 0.00000 0.00004 0.00004 1.90990 A28 1.65348 0.00001 0.00000 0.00077 0.00077 1.65425 A29 1.60457 -0.00008 0.00000 -0.00175 -0.00175 1.60282 A30 1.88069 0.00002 0.00000 -0.00025 -0.00026 1.88043 A31 1.99021 0.00005 0.00000 -0.00010 -0.00010 1.99011 A32 1.89011 0.00002 0.00000 0.00007 0.00007 1.89017 A33 1.90238 -0.00002 0.00000 0.00007 0.00007 1.90244 A34 2.35738 0.00002 0.00000 0.00149 0.00148 2.35886 A35 1.90948 -0.00005 0.00000 0.00001 0.00001 1.90950 A36 1.89845 0.00001 0.00000 0.00008 0.00008 1.89853 A37 1.87976 0.00004 0.00000 -0.00210 -0.00210 1.87766 A38 1.45014 -0.00001 0.00000 0.00093 0.00093 1.45107 A39 1.86952 -0.00001 0.00000 -0.00013 -0.00013 1.86939 D1 0.66671 -0.00003 0.00000 0.00296 0.00296 0.66968 D2 -2.51238 -0.00006 0.00000 -0.00185 -0.00185 -2.51423 D3 2.82082 -0.00002 0.00000 0.00294 0.00294 2.82376 D4 -0.35827 -0.00005 0.00000 -0.00187 -0.00188 -0.36014 D5 -1.43242 -0.00001 0.00000 0.00328 0.00328 -1.42914 D6 1.67167 -0.00004 0.00000 -0.00153 -0.00153 1.67014 D7 1.20543 -0.00003 0.00000 0.00275 0.00274 1.20817 D8 -1.97366 -0.00006 0.00000 -0.00207 -0.00207 -1.97573 D9 -0.35900 -0.00001 0.00000 -0.00478 -0.00478 -0.36378 D10 -2.48906 0.00001 0.00000 -0.00478 -0.00478 -2.49383 D11 1.76589 0.00002 0.00000 -0.00469 -0.00469 1.76120 D12 -2.52229 0.00002 0.00000 -0.00465 -0.00465 -2.52694 D13 1.63084 0.00004 0.00000 -0.00465 -0.00465 1.62619 D14 -0.39740 0.00005 0.00000 -0.00457 -0.00457 -0.40197 D15 1.73462 0.00002 0.00000 -0.00493 -0.00493 1.72969 D16 -0.39544 0.00004 0.00000 -0.00492 -0.00493 -0.40036 D17 -2.42368 0.00005 0.00000 -0.00484 -0.00484 -2.42852 D18 -0.06854 0.00000 0.00000 -0.00078 -0.00078 -0.06931 D19 3.10312 0.00007 0.00000 0.00013 0.00013 3.10325 D20 3.11176 0.00003 0.00000 0.00420 0.00420 3.11596 D21 0.00023 0.00010 0.00000 0.00511 0.00511 0.00534 D22 -0.77752 0.00008 0.00000 0.00070 0.00070 -0.77681 D23 1.31813 0.00008 0.00000 0.00103 0.00103 1.31916 D24 -2.88650 0.00009 0.00000 0.00103 0.00103 -2.88546 D25 2.33475 0.00001 0.00000 -0.00018 -0.00018 2.33457 D26 -1.85279 0.00001 0.00000 0.00015 0.00015 -1.85264 D27 0.22577 0.00003 0.00000 0.00015 0.00015 0.22592 D28 1.00027 0.00002 0.00000 -0.00262 -0.00262 0.99766 D29 3.13638 0.00000 0.00000 -0.00218 -0.00218 3.13420 D30 -1.09781 -0.00004 0.00000 -0.00287 -0.00287 -1.10068 D31 -1.10482 0.00004 0.00000 -0.00246 -0.00246 -1.10728 D32 1.03128 0.00001 0.00000 -0.00202 -0.00202 1.02926 D33 3.08028 -0.00002 0.00000 -0.00271 -0.00271 3.07756 D34 3.11744 -0.00001 0.00000 -0.00287 -0.00287 3.11457 D35 -1.02964 -0.00003 0.00000 -0.00243 -0.00243 -1.03207 D36 1.01935 -0.00007 0.00000 -0.00313 -0.00313 1.01622 D37 -0.44060 -0.00002 0.00000 0.00463 0.00463 -0.43597 D38 -0.83544 -0.00002 0.00000 0.00679 0.00679 -0.82865 D39 1.67876 -0.00001 0.00000 0.00466 0.00466 1.68342 D40 -2.56765 -0.00003 0.00000 0.00455 0.00455 -2.56310 D41 -0.42309 -0.00002 0.00000 0.00674 0.00674 -0.41635 D42 -0.81793 -0.00002 0.00000 0.00889 0.00890 -0.80903 D43 1.69628 0.00000 0.00000 0.00676 0.00676 1.70304 D44 -2.55014 -0.00003 0.00000 0.00666 0.00666 -2.54348 D45 -2.58483 -0.00003 0.00000 0.00420 0.00420 -2.58063 D46 -2.97967 -0.00003 0.00000 0.00636 0.00636 -2.97331 D47 -0.46547 -0.00001 0.00000 0.00423 0.00422 -0.46124 D48 1.57130 -0.00004 0.00000 0.00412 0.00412 1.57542 D49 1.63916 -0.00002 0.00000 0.00456 0.00455 1.64371 D50 1.24432 -0.00002 0.00000 0.00671 0.00672 1.25104 D51 -2.52466 0.00000 0.00000 0.00458 0.00458 -2.52008 D52 -0.48789 -0.00003 0.00000 0.00448 0.00448 -0.48342 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.007902 0.001800 NO RMS Displacement 0.001975 0.001200 NO Predicted change in Energy= 2.896035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596767 0.058728 0.150699 2 6 0 -0.867641 0.394640 -0.035278 3 6 0 -1.260182 1.648761 -0.116169 4 6 0 -0.250895 2.762093 0.067998 5 6 0 0.637912 2.414993 1.284860 6 6 0 1.342772 1.042288 1.113241 7 1 0 0.710150 -0.956391 0.510948 8 1 0 1.076518 0.099545 -0.823903 9 1 0 -1.564218 -0.416160 -0.138225 10 1 0 -2.289727 1.902971 -0.282789 11 1 0 0.368577 2.864545 -0.819871 12 1 0 -0.748828 3.710480 0.229957 13 1 0 1.380632 3.188444 1.444348 14 1 0 -0.000762 2.385291 2.159351 15 1 0 2.344961 1.197396 0.731341 16 1 0 1.441087 0.576754 2.086300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513907 0.000000 3 C 2.459203 1.316605 0.000000 4 C 2.834353 2.448648 1.513964 0.000000 5 C 2.615339 2.844517 2.480474 1.546353 0.000000 6 C 1.565376 2.573805 2.941875 2.567107 1.552611 7 H 1.083098 2.147807 3.326004 3.866127 3.459825 8 H 1.087049 2.118671 2.891561 3.105909 3.162365 9 H 2.231334 1.073878 2.087300 3.445089 3.858753 10 H 3.452679 2.087738 1.073475 2.240085 3.360173 11 H 2.977699 2.871280 2.150857 1.087453 2.168993 12 H 3.892583 3.328553 2.152202 1.083331 2.171210 13 H 3.476075 3.879351 3.432162 2.176693 1.084110 14 H 3.131233 3.087162 2.703073 2.139697 1.083292 15 H 2.165616 3.398961 3.730826 3.102703 2.168627 16 H 2.174346 3.140778 3.646495 3.422287 2.160213 6 7 8 9 10 6 C 0.000000 7 H 2.181212 0.000000 8 H 2.170756 1.740993 0.000000 9 H 3.484799 2.426114 2.776615 0.000000 10 H 3.985565 4.219625 3.857039 2.434262 0.000000 11 H 2.829594 4.060457 2.854194 3.868251 2.877440 12 H 3.503460 4.897680 4.181072 4.222509 2.429891 13 H 2.171877 4.301214 3.844313 4.916283 4.255229 14 H 2.168660 3.793346 3.909600 3.946058 3.381722 15 H 1.083646 2.712928 2.287577 4.317567 4.796523 16 H 1.083157 2.316579 2.971518 3.868623 4.614153 11 12 13 14 15 11 H 0.000000 12 H 1.751097 0.000000 13 H 2.501171 2.506365 0.000000 14 H 3.040043 2.457292 1.750580 0.000000 15 H 3.015251 4.017276 2.324345 2.992110 0.000000 16 H 3.850986 4.249938 2.690108 2.314103 1.743014 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 -1.166477 -0.845975 0.262069 2 6 0 0.143527 -1.440958 -0.208887 3 6 0 1.261795 -0.752360 -0.115305 4 6 0 1.221193 0.676462 0.383601 5 6 0 0.044562 1.399982 -0.311570 6 6 0 -1.307444 0.679592 -0.059143 7 1 0 -2.003108 -1.384984 -0.165272 8 1 0 -1.226990 -0.978758 1.339280 9 1 0 0.137587 -2.448215 -0.581194 10 1 0 2.203918 -1.172525 -0.412314 11 1 0 1.078771 0.699027 1.461451 12 1 0 2.151751 1.186861 0.166433 13 1 0 -0.021457 2.427686 0.027194 14 1 0 0.251581 1.415539 -1.374783 15 1 0 -1.820034 1.155601 0.768478 16 1 0 -1.934952 0.799316 -0.933859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6513943 4.5650136 2.5971435 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8226780960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720193469 A.U. after 8 cycles Convg = 0.7554D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004029 -0.000075766 0.000028314 2 6 0.000220232 -0.000543913 -0.000100362 3 6 -0.000182631 0.000621475 -0.000006623 4 6 -0.000023934 0.000068549 -0.000038026 5 6 -0.000021035 -0.000116875 0.000091744 6 6 0.000069844 0.000002601 -0.000095269 7 1 -0.000075619 -0.000005857 0.000059750 8 1 0.000055708 -0.000068930 0.000033649 9 1 0.000017961 -0.000028905 0.000055867 10 1 -0.000024179 0.000058259 -0.000029185 11 1 -0.000024022 0.000030050 -0.000006336 12 1 -0.000008317 -0.000036549 0.000047782 13 1 0.000014221 -0.000030658 0.000014475 14 1 -0.000074054 0.000048979 -0.000026816 15 1 -0.000030081 0.000059912 -0.000027554 16 1 0.000089933 0.000017629 -0.000001411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621475 RMS 0.000135404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000659715 RMS 0.000070486 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 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 --- -0.00351 -0.00046 0.00959 0.01161 0.01874 Eigenvalues --- 0.02268 0.02704 0.03531 0.03999 0.04626 Eigenvalues --- 0.05204 0.05464 0.05791 0.06856 0.07137 Eigenvalues --- 0.07600 0.08859 0.09739 0.10003 0.11610 Eigenvalues --- 0.11696 0.13921 0.14475 0.15998 0.16211 Eigenvalues --- 0.17641 0.19235 0.20306 0.25328 0.27453 Eigenvalues --- 0.28050 0.30015 0.31576 0.31583 0.31593 Eigenvalues --- 0.31605 0.31635 0.32125 0.33144 0.37231 Eigenvalues --- 0.37253 0.518131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D33 D43 D36 D32 D44 1 0.24564 -0.24311 0.22999 0.21651 -0.21532 D31 D41 D35 D30 D34 1 0.21060 -0.21003 0.20085 0.19792 0.19494 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04159 0.00304 -0.00015 -0.00351 2 R2 0.04112 0.00245 -0.00014 -0.00046 3 R3 -0.06981 -0.00112 -0.00009 0.00959 4 R4 -0.00121 0.00006 0.00000 0.01161 5 R5 0.07281 0.01275 -0.00001 0.01874 6 R6 -0.01014 -0.05699 0.00001 0.02268 7 R7 -0.00383 -0.00213 -0.00001 0.02704 8 R8 -0.00343 0.00692 -0.00001 0.03531 9 R9 -0.00380 -0.00674 0.00002 0.03999 10 R10 -0.07411 0.00282 0.00000 0.04626 11 R11 -0.00124 0.00290 0.00001 0.05204 12 R12 0.00123 0.00371 0.00001 0.05464 13 R13 0.02702 -0.01052 -0.00001 0.05791 14 R14 0.11337 0.04813 0.00000 0.06856 15 R15 -0.00100 0.00069 0.00004 0.07137 16 R16 -0.00094 -0.00185 0.00002 0.07600 17 R17 0.14556 0.00299 0.00000 0.08859 18 R18 -0.00097 0.00199 0.00004 0.09739 19 R19 0.02689 -0.00173 0.00002 0.10003 20 A1 -0.05797 -0.00945 0.00002 0.11610 21 A2 -0.05709 0.02303 0.00004 0.11696 22 A3 0.03373 -0.01483 -0.00003 0.13921 23 A4 0.07982 -0.03396 0.00002 0.14475 24 A5 0.11605 0.00120 -0.00001 0.15998 25 A6 0.01564 -0.00866 -0.00005 0.16211 26 A7 -0.05089 0.00898 -0.00003 0.17641 27 A8 0.06542 0.01846 -0.00002 0.19235 28 A9 -0.09678 0.02171 0.00009 0.20306 29 A10 0.04810 -0.03622 -0.00002 0.25328 30 A11 -0.02115 0.02221 0.00000 0.27453 31 A12 -0.02550 0.00631 0.00005 0.28050 32 A13 0.00076 -0.03314 0.00000 0.30015 33 A14 -0.00267 0.00840 0.00000 0.31576 34 A15 0.00177 0.02406 0.00000 0.31583 35 A16 0.00498 -0.03502 0.00001 0.31593 36 A17 0.00346 -0.02030 -0.00001 0.31605 37 A18 -0.01040 0.02855 0.00002 0.31635 38 A19 -0.18989 -0.00277 0.00000 0.32125 39 A20 0.12991 0.03131 -0.00003 0.33144 40 A21 0.05991 -0.00118 -0.00001 0.37231 41 A22 0.02896 -0.05725 -0.00001 0.37253 42 A23 0.05800 0.01921 0.00069 0.51813 43 A24 0.01149 0.02076 0.000001000.00000 44 A25 -0.01011 -0.06501 0.000001000.00000 45 A26 -0.04587 0.02503 0.000001000.00000 46 A27 0.05800 -0.01144 0.000001000.00000 47 A28 0.06672 -0.05171 0.000001000.00000 48 A29 0.00576 0.11306 0.000001000.00000 49 A30 -0.11465 0.00536 0.000001000.00000 50 A31 0.02741 -0.03899 0.000001000.00000 51 A32 -0.03159 -0.00615 0.000001000.00000 52 A33 0.01209 0.00851 0.000001000.00000 53 A34 -0.02198 -0.00326 0.000001000.00000 54 A35 0.02321 0.00214 0.000001000.00000 55 A36 0.19502 0.02818 0.000001000.00000 56 A37 -0.02186 -0.03673 0.000001000.00000 57 A38 0.01342 0.02304 0.000001000.00000 58 A39 -0.24710 0.00891 0.000001000.00000 59 D1 -0.07565 0.15577 0.000001000.00000 60 D2 -0.03778 -0.04842 0.000001000.00000 61 D3 -0.00942 0.16803 0.000001000.00000 62 D4 0.02845 -0.03616 0.000001000.00000 63 D5 -0.08220 0.18282 0.000001000.00000 64 D6 -0.04433 -0.02137 0.000001000.00000 65 D7 -0.08968 0.14830 0.000001000.00000 66 D8 -0.05181 -0.05589 0.000001000.00000 67 D9 -0.00406 -0.07128 0.000001000.00000 68 D10 -0.02903 -0.04343 0.000001000.00000 69 D11 0.27495 -0.05522 0.000001000.00000 70 D12 0.02391 -0.09546 0.000001000.00000 71 D13 -0.00107 -0.06761 0.000001000.00000 72 D14 0.30291 -0.07940 0.000001000.00000 73 D15 0.01247 -0.10199 0.000001000.00000 74 D16 -0.01251 -0.07414 0.000001000.00000 75 D17 0.29147 -0.08593 0.000001000.00000 76 D18 0.07283 -0.06103 0.000001000.00000 77 D19 0.07794 -0.03567 0.000001000.00000 78 D20 0.03356 0.14941 0.000001000.00000 79 D21 0.03866 0.17476 0.000001000.00000 80 D22 -0.03394 -0.09690 0.000001000.00000 81 D23 -0.26113 -0.13425 0.000001000.00000 82 D24 -0.19089 -0.13054 0.000001000.00000 83 D25 -0.03900 -0.12188 0.000001000.00000 84 D26 -0.26619 -0.15923 0.000001000.00000 85 D27 -0.19595 -0.15552 0.000001000.00000 86 D28 -0.04650 0.16287 0.000001000.00000 87 D29 -0.04389 0.16878 0.000001000.00000 88 D30 -0.14293 0.19792 0.000001000.00000 89 D31 0.05926 0.21060 0.000001000.00000 90 D32 0.06188 0.21651 0.000001000.00000 91 D33 -0.03716 0.24564 0.000001000.00000 92 D34 0.02296 0.19494 0.000001000.00000 93 D35 0.02558 0.20085 0.000001000.00000 94 D36 -0.07346 0.22999 0.000001000.00000 95 D37 0.06228 -0.06658 0.000001000.00000 96 D38 0.10322 -0.00851 0.000001000.00000 97 D39 0.05739 -0.09966 0.000001000.00000 98 D40 -0.11545 -0.07187 0.000001000.00000 99 D41 0.04392 -0.21003 0.000001000.00000 100 D42 0.08485 -0.15196 0.000001000.00000 101 D43 0.03902 -0.24311 0.000001000.00000 102 D44 -0.13381 -0.21532 0.000001000.00000 103 D45 0.00094 -0.06965 0.000001000.00000 104 D46 0.04188 -0.01158 0.000001000.00000 105 D47 -0.00395 -0.10274 0.000001000.00000 106 D48 -0.17679 -0.07494 0.000001000.00000 107 D49 0.13285 -0.08413 0.000001000.00000 108 D50 0.17379 -0.02606 0.000001000.00000 109 D51 0.12796 -0.11722 0.000001000.00000 110 D52 -0.04488 -0.08942 0.000001000.00000 RFO step: Lambda0=6.049712840D-06 Lambda=-4.96734552D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05699693 RMS(Int)= 0.00334932 Iteration 2 RMS(Cart)= 0.00277857 RMS(Int)= 0.00149510 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00149509 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00149509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86087 0.00002 0.00000 -0.00050 -0.00095 2.85992 R2 2.95813 0.00002 0.00000 0.00204 -0.00046 2.95767 R3 2.04676 -0.00003 0.00000 0.00092 0.00522 2.05198 R4 2.05423 -0.00001 0.00000 0.00019 0.00019 2.05441 R5 4.10892 0.00001 0.00000 -0.00216 -0.00419 4.10473 R6 2.48802 0.00066 0.00000 -0.00199 -0.00069 2.48734 R7 2.02934 0.00000 0.00000 0.00053 0.00053 2.02986 R8 2.86098 -0.00007 0.00000 -0.00367 -0.00179 2.85919 R9 2.02857 0.00004 0.00000 0.00029 0.00029 2.02886 R10 2.92218 0.00005 0.00000 -0.00299 -0.00253 2.91965 R11 2.05499 -0.00001 0.00000 0.00102 0.00102 2.05601 R12 2.04720 -0.00005 0.00000 -0.00024 0.00013 2.04733 R13 2.93401 0.00008 0.00000 -0.00473 -0.00608 2.92793 R14 4.10299 0.00002 0.00000 0.00192 0.00222 4.10521 R15 2.04867 -0.00001 0.00000 0.00050 0.00050 2.04917 R16 2.04712 0.00002 0.00000 -0.00004 -0.00004 2.04709 R17 4.12189 0.00003 0.00000 0.00042 -0.00103 4.12086 R18 2.04779 -0.00001 0.00000 -0.00019 -0.00019 2.04761 R19 2.04687 0.00001 0.00000 0.00104 0.00406 2.05093 A1 1.97916 -0.00003 0.00000 0.01470 0.01177 1.99093 A2 1.92845 -0.00001 0.00000 -0.00482 -0.00269 1.92576 A3 1.88434 0.00004 0.00000 -0.00750 -0.00703 1.87731 A4 2.01763 -0.00002 0.00000 0.08358 0.08118 2.09880 A5 1.91185 0.00002 0.00000 -0.00149 -0.00322 1.90862 A6 1.89375 -0.00001 0.00000 0.00139 0.00316 1.89691 A7 1.86209 -0.00001 0.00000 -0.00330 -0.00283 1.85927 A8 1.45710 0.00001 0.00000 -0.02838 -0.02694 1.43017 A9 2.23673 -0.00002 0.00000 -0.05437 -0.05559 2.18114 A10 2.10284 0.00000 0.00000 0.01656 0.01420 2.11705 A11 2.06201 -0.00004 0.00000 -0.00965 -0.00856 2.05345 A12 2.11753 0.00004 0.00000 -0.00732 -0.00607 2.11147 A13 2.08776 -0.00007 0.00000 0.01143 0.01107 2.09883 A14 2.11888 0.00008 0.00000 -0.00607 -0.00589 2.11299 A15 2.07614 -0.00002 0.00000 -0.00526 -0.00511 2.07103 A16 1.89003 -0.00001 0.00000 0.00287 0.00163 1.89165 A17 1.92807 0.00001 0.00000 0.00370 0.00413 1.93220 A18 1.93429 -0.00002 0.00000 -0.00643 -0.00555 1.92875 A19 1.91370 0.00000 0.00000 0.00086 0.00119 1.91489 A20 1.92095 0.00001 0.00000 0.00346 0.00319 1.92414 A21 1.87697 0.00001 0.00000 -0.00441 -0.00453 1.87244 A22 1.95240 0.00009 0.00000 -0.00571 -0.00864 1.94376 A23 1.92773 -0.00002 0.00000 -0.00031 0.00066 1.92839 A24 1.87814 -0.00005 0.00000 0.01163 0.01209 1.89024 A25 2.43995 0.00007 0.00000 -0.00641 -0.00932 2.43063 A26 1.91348 -0.00005 0.00000 -0.00293 -0.00202 1.91146 A27 1.90990 0.00001 0.00000 -0.00339 -0.00226 1.90764 A28 1.65425 0.00000 0.00000 -0.00251 -0.00171 1.65254 A29 1.60282 -0.00005 0.00000 0.01710 0.01760 1.62042 A30 1.88043 0.00002 0.00000 0.00117 0.00064 1.88107 A31 1.99011 0.00005 0.00000 0.00849 0.00723 1.99734 A32 1.89017 0.00000 0.00000 0.00145 0.00272 1.89290 A33 1.90244 -0.00001 0.00000 -0.00339 -0.00484 1.89760 A34 2.35886 0.00002 0.00000 -0.04113 -0.04548 2.31338 A35 1.90950 -0.00003 0.00000 -0.00693 -0.00612 1.90337 A36 1.89853 -0.00001 0.00000 0.00268 0.00357 1.90210 A37 1.87766 0.00002 0.00000 0.06783 0.06928 1.94694 A38 1.45107 0.00000 0.00000 -0.02952 -0.02810 1.42297 A39 1.86939 0.00000 0.00000 -0.00299 -0.00324 1.86615 D1 0.66968 -0.00005 0.00000 -0.09177 -0.09128 0.57840 D2 -2.51423 0.00001 0.00000 -0.10282 -0.10169 -2.61592 D3 2.82376 -0.00005 0.00000 -0.08664 -0.08893 2.73484 D4 -0.36014 0.00001 0.00000 -0.09769 -0.09934 -0.45949 D5 -1.42914 -0.00005 0.00000 -0.09757 -0.09777 -1.52691 D6 1.67014 0.00001 0.00000 -0.10861 -0.10818 1.56195 D7 1.20817 -0.00005 0.00000 -0.08390 -0.08728 1.12089 D8 -1.97573 0.00000 0.00000 -0.09495 -0.09770 -2.07343 D9 -0.36378 0.00001 0.00000 0.14413 0.14463 -0.21914 D10 -2.49383 0.00002 0.00000 0.14629 0.14563 -2.34820 D11 1.76120 0.00002 0.00000 0.15087 0.15059 1.91179 D12 -2.52694 0.00003 0.00000 0.14099 0.14213 -2.38481 D13 1.62619 0.00004 0.00000 0.14315 0.14313 1.76932 D14 -0.40197 0.00004 0.00000 0.14773 0.14808 -0.25388 D15 1.72969 0.00003 0.00000 0.14497 0.14550 1.87519 D16 -0.40036 0.00004 0.00000 0.14713 0.14650 -0.25386 D17 -2.42852 0.00004 0.00000 0.15171 0.15146 -2.27706 D18 -0.06931 0.00001 0.00000 -0.00404 -0.00529 -0.07461 D19 3.10325 0.00004 0.00000 -0.00793 -0.00812 3.09513 D20 3.11596 -0.00005 0.00000 0.00739 0.00551 3.12147 D21 0.00534 -0.00002 0.00000 0.00351 0.00268 0.00802 D22 -0.77681 0.00005 0.00000 0.04002 0.04053 -0.73628 D23 1.31916 0.00005 0.00000 0.04508 0.04550 1.36466 D24 -2.88546 0.00005 0.00000 0.03785 0.03896 -2.84650 D25 2.33457 0.00002 0.00000 0.04378 0.04327 2.37783 D26 -1.85264 0.00002 0.00000 0.04884 0.04823 -1.80441 D27 0.22592 0.00003 0.00000 0.04161 0.04170 0.26762 D28 0.99766 0.00001 0.00000 0.01934 0.01944 1.01710 D29 3.13420 0.00000 0.00000 0.01139 0.01135 -3.13763 D30 -1.10068 -0.00002 0.00000 0.01941 0.01963 -1.08105 D31 -1.10728 0.00001 0.00000 0.01257 0.01269 -1.09459 D32 1.02926 0.00000 0.00000 0.00462 0.00461 1.03387 D33 3.07756 -0.00002 0.00000 0.01264 0.01289 3.09045 D34 3.11457 0.00000 0.00000 0.01537 0.01560 3.13016 D35 -1.03207 -0.00002 0.00000 0.00742 0.00751 -1.02456 D36 1.01622 -0.00004 0.00000 0.01544 0.01579 1.03202 D37 -0.43597 -0.00002 0.00000 -0.10959 -0.11145 -0.54742 D38 -0.82865 -0.00003 0.00000 -0.17556 -0.17195 -1.00060 D39 1.68342 -0.00001 0.00000 -0.10702 -0.10751 1.57591 D40 -2.56310 -0.00003 0.00000 -0.11296 -0.11279 -2.67589 D41 -0.41635 -0.00002 0.00000 -0.12093 -0.12288 -0.53922 D42 -0.80903 -0.00003 0.00000 -0.18690 -0.18338 -0.99241 D43 1.70304 0.00000 0.00000 -0.11836 -0.11894 1.58410 D44 -2.54348 -0.00002 0.00000 -0.12430 -0.12422 -2.66770 D45 -2.58063 -0.00002 0.00000 -0.10322 -0.10502 -2.68566 D46 -2.97331 -0.00003 0.00000 -0.16919 -0.16553 -3.13884 D47 -0.46124 -0.00001 0.00000 -0.10065 -0.10109 -0.56233 D48 1.57542 -0.00003 0.00000 -0.10658 -0.10637 1.46906 D49 1.64371 -0.00002 0.00000 -0.10091 -0.10328 1.54043 D50 1.25104 -0.00003 0.00000 -0.16687 -0.16379 1.08725 D51 -2.52008 0.00000 0.00000 -0.09834 -0.09935 -2.61943 D52 -0.48342 -0.00002 0.00000 -0.10427 -0.10463 -0.58804 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.237728 0.001800 NO RMS Displacement 0.056968 0.001200 NO Predicted change in Energy=-2.346215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581316 0.035405 0.188644 2 6 0 -0.867140 0.403040 -0.050545 3 6 0 -1.247341 1.659785 -0.142917 4 6 0 -0.251864 2.776117 0.085223 5 6 0 0.625809 2.405315 1.301474 6 6 0 1.361684 1.060335 1.077567 7 1 0 0.651421 -0.952908 0.632957 8 1 0 1.068570 -0.026255 -0.781240 9 1 0 -1.568098 -0.398479 -0.192110 10 1 0 -2.268319 1.915584 -0.354689 11 1 0 0.376589 2.916330 -0.791772 12 1 0 -0.766241 3.712399 0.265624 13 1 0 1.351296 3.186833 1.498364 14 1 0 -0.015128 2.322364 2.170839 15 1 0 2.321591 1.255144 0.614204 16 1 0 1.562975 0.603370 2.041183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513404 0.000000 3 C 2.468305 1.316242 0.000000 4 C 2.866424 2.455299 1.513017 0.000000 5 C 2.618558 2.840063 2.480075 1.545015 0.000000 6 C 1.565133 2.583086 2.942097 2.555815 1.549393 7 H 1.085859 2.147510 3.321662 3.875766 3.424213 8 H 1.087149 2.113098 2.934898 3.216767 3.232068 9 H 2.225581 1.074158 2.083687 3.447817 3.860736 10 H 3.456979 2.084129 1.073627 2.236097 3.370265 11 H 3.050059 2.900501 2.153385 1.087994 2.169083 12 H 3.916902 3.325958 2.147461 1.083398 2.172384 13 H 3.498533 3.882020 3.431995 2.176184 1.084374 14 H 3.084643 3.056840 2.703854 2.147494 1.083271 15 H 2.167353 3.366894 3.670727 3.035761 2.161228 16 H 2.172128 3.212618 3.712705 3.440966 2.161587 6 7 8 9 10 6 C 0.000000 7 H 2.180665 0.000000 8 H 2.172961 1.741451 0.000000 9 H 3.510533 2.431952 2.727204 0.000000 10 H 3.994963 4.210531 3.884264 2.423144 0.000000 11 H 2.812393 4.132358 3.022871 3.889647 2.861481 12 H 3.495820 4.889763 4.294180 4.213289 2.422720 13 H 2.167757 4.286747 3.949741 4.922908 4.260456 14 H 2.164156 3.679235 3.924943 3.924057 3.408904 15 H 1.083548 2.768630 2.271411 4.302823 4.737320 16 H 1.085307 2.288237 2.933758 3.974282 4.705413 11 12 13 14 15 11 H 0.000000 12 H 1.748678 0.000000 13 H 2.503586 2.505959 0.000000 14 H 3.046851 2.475118 1.751184 0.000000 15 H 2.918790 3.961605 2.335515 3.003718 0.000000 16 H 3.844857 4.271290 2.648347 2.337126 1.742577 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 -1.314970 -0.632416 0.219975 2 6 0 -0.109221 -1.445743 -0.198428 3 6 0 1.111024 -0.963968 -0.091719 4 6 0 1.330541 0.461362 0.365955 5 6 0 0.288066 1.363227 -0.331868 6 6 0 -1.157630 0.907562 -0.011010 7 1 0 -2.204415 -0.984395 -0.293921 8 1 0 -1.479178 -0.810652 1.279768 9 1 0 -0.279276 -2.449933 -0.539747 10 1 0 1.966290 -1.559431 -0.349831 11 1 0 1.220028 0.540122 1.445453 12 1 0 2.333696 0.788653 0.120368 13 1 0 0.417595 2.396679 -0.030096 14 1 0 0.451876 1.307919 -1.401252 15 1 0 -1.502733 1.424553 0.876514 16 1 0 -1.810736 1.206343 -0.824689 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6369580 4.5750477 2.5802825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6668428557 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720409867 A.U. after 12 cycles Convg = 0.9242D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000110225 -0.002207532 0.000220102 2 6 0.000193767 -0.000333267 -0.000269069 3 6 -0.000523060 0.000425149 -0.000512435 4 6 -0.000210774 0.000926508 0.000800906 5 6 0.000346530 -0.000930587 -0.000152588 6 6 0.001822470 -0.000355835 0.001174207 7 1 -0.000896208 0.001417777 -0.000941369 8 1 0.000398964 -0.000357963 0.000367309 9 1 0.000059330 -0.000149858 0.000290585 10 1 -0.000048556 0.000058527 -0.000087288 11 1 -0.000119029 -0.000499741 0.000325273 12 1 0.000027421 0.000117768 0.000460691 13 1 0.000126043 -0.000282166 0.000093386 14 1 -0.001053893 0.000574969 -0.000569463 15 1 -0.000033420 0.000195260 -0.000342695 16 1 0.000020640 0.001400990 -0.000857553 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207532 RMS 0.000689494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001445823 RMS 0.000327863 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00060 0.00290 0.00702 0.01171 0.01955 Eigenvalues --- 0.02292 0.02703 0.03545 0.04001 0.04602 Eigenvalues --- 0.05178 0.05410 0.05828 0.06863 0.07123 Eigenvalues --- 0.07551 0.08842 0.09564 0.10019 0.11458 Eigenvalues --- 0.11731 0.14012 0.14460 0.15993 0.16209 Eigenvalues --- 0.17431 0.19023 0.20221 0.25368 0.27425 Eigenvalues --- 0.28029 0.29784 0.31576 0.31583 0.31593 Eigenvalues --- 0.31606 0.31636 0.32170 0.33134 0.37231 Eigenvalues --- 0.37251 0.520611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D38 D50 D46 D15 1 0.22376 0.21771 0.21203 0.21198 -0.21006 D17 D16 D12 D14 D9 1 -0.20956 -0.20655 -0.20425 -0.20375 -0.20282 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02130 0.00045 -0.00061 -0.00060 2 R2 0.03063 -0.00312 0.00025 0.00290 3 R3 -0.01780 -0.00173 -0.00050 0.00702 4 R4 -0.00111 0.00017 -0.00003 0.01171 5 R5 0.05169 0.00462 -0.00022 0.01955 6 R6 -0.01000 -0.00567 -0.00007 0.02292 7 R7 -0.00419 -0.00101 0.00002 0.02703 8 R8 0.02105 -0.00076 -0.00005 0.03545 9 R9 -0.00415 -0.00108 0.00041 0.04001 10 R10 -0.07785 0.00563 0.00022 0.04602 11 R11 -0.00117 0.00036 0.00024 0.05178 12 R12 -0.00556 -0.00007 0.00032 0.05410 13 R13 0.03522 0.00724 -0.00005 0.05828 14 R14 0.13176 0.00109 -0.00002 0.06863 15 R15 -0.00093 -0.00023 0.00088 0.07123 16 R16 -0.00086 -0.00056 0.00031 0.07551 17 R17 0.15039 0.00104 -0.00015 0.08842 18 R18 -0.00088 -0.00030 -0.00086 0.09564 19 R19 0.04800 -0.00080 0.00063 0.10019 20 A1 -0.05666 -0.01201 -0.00071 0.11458 21 A2 -0.05631 0.00557 -0.00040 0.11731 22 A3 0.01774 0.00376 -0.00045 0.14012 23 A4 0.08771 -0.10582 -0.00015 0.14460 24 A5 0.09820 0.00365 -0.00012 0.15993 25 A6 0.02452 -0.00596 0.00007 0.16209 26 A7 -0.02658 0.00597 -0.00101 0.17431 27 A8 0.05356 0.02849 -0.00022 0.19023 28 A9 -0.09565 0.08098 0.00107 0.20221 29 A10 0.02809 -0.02208 -0.00127 0.25368 30 A11 -0.01147 0.01437 -0.00029 0.27425 31 A12 -0.01479 0.00674 -0.00035 0.28029 32 A13 0.02057 -0.01643 -0.00156 0.29784 33 A14 -0.01244 0.00801 0.00017 0.31576 34 A15 -0.00864 0.00846 -0.00003 0.31583 35 A16 -0.02199 -0.00596 -0.00007 0.31593 36 A17 0.02699 -0.00074 -0.00016 0.31606 37 A18 -0.03647 0.00369 0.00000 0.31636 38 A19 -0.18709 0.00481 0.00044 0.32170 39 A20 0.14984 -0.00281 -0.00019 0.33134 40 A21 0.06882 0.00114 -0.00016 0.37231 41 A22 0.00999 0.00579 -0.00040 0.37251 42 A23 0.01245 -0.00181 0.00088 0.52061 43 A24 -0.02223 -0.00597 0.000001000.00000 44 A25 -0.03754 0.00612 0.000001000.00000 45 A26 -0.03335 0.00601 0.000001000.00000 46 A27 0.09317 -0.00290 0.000001000.00000 47 A28 0.04271 -0.00264 0.000001000.00000 48 A29 -0.02621 -0.00739 0.000001000.00000 49 A30 -0.06086 -0.00154 0.000001000.00000 50 A31 0.03468 -0.00878 0.000001000.00000 51 A32 -0.13473 -0.00449 0.000001000.00000 52 A33 -0.00742 0.00568 0.000001000.00000 53 A34 -0.01355 0.07285 0.000001000.00000 54 A35 0.06130 0.00448 0.000001000.00000 55 A36 0.19497 0.00174 0.000001000.00000 56 A37 -0.09262 -0.09822 0.000001000.00000 57 A38 -0.00311 0.02989 0.000001000.00000 58 A39 -0.16581 0.00202 0.000001000.00000 59 D1 -0.06280 0.13877 0.000001000.00000 60 D2 -0.02397 0.11819 0.000001000.00000 61 D3 -0.01897 0.13904 0.000001000.00000 62 D4 0.01987 0.11847 0.000001000.00000 63 D5 -0.07051 0.15124 0.000001000.00000 64 D6 -0.03168 0.13067 0.000001000.00000 65 D7 -0.08547 0.14277 0.000001000.00000 66 D8 -0.04663 0.12219 0.000001000.00000 67 D9 0.01708 -0.20282 0.000001000.00000 68 D10 0.01474 -0.19931 0.000001000.00000 69 D11 0.28768 -0.20232 0.000001000.00000 70 D12 0.05594 -0.20425 0.000001000.00000 71 D13 0.05360 -0.20074 0.000001000.00000 72 D14 0.32654 -0.20375 0.000001000.00000 73 D15 0.02035 -0.21006 0.000001000.00000 74 D16 0.01802 -0.20655 0.000001000.00000 75 D17 0.29095 -0.20956 0.000001000.00000 76 D18 0.05444 0.00380 0.000001000.00000 77 D19 0.07605 0.00198 0.000001000.00000 78 D20 0.01416 0.02487 0.000001000.00000 79 D21 0.03577 0.02305 0.000001000.00000 80 D22 -0.03976 -0.06826 0.000001000.00000 81 D23 -0.26728 -0.06657 0.000001000.00000 82 D24 -0.18785 -0.06328 0.000001000.00000 83 D25 -0.06093 -0.06648 0.000001000.00000 84 D26 -0.28845 -0.06479 0.000001000.00000 85 D27 -0.20902 -0.06150 0.000001000.00000 86 D28 -0.01348 -0.00741 0.000001000.00000 87 D29 -0.04048 0.00295 0.000001000.00000 88 D30 -0.12033 -0.00351 0.000001000.00000 89 D31 0.07992 -0.00572 0.000001000.00000 90 D32 0.05293 0.00464 0.000001000.00000 91 D33 -0.02692 -0.00182 0.000001000.00000 92 D34 0.01929 -0.00835 0.000001000.00000 93 D35 -0.00771 0.00201 0.000001000.00000 94 D36 -0.08756 -0.00445 0.000001000.00000 95 D37 0.00130 0.14379 0.000001000.00000 96 D38 0.01731 0.21771 0.000001000.00000 97 D39 -0.10360 0.13530 0.000001000.00000 98 D40 -0.15923 0.14116 0.000001000.00000 99 D41 -0.01363 0.14984 0.000001000.00000 100 D42 0.00238 0.22376 0.000001000.00000 101 D43 -0.11853 0.14135 0.000001000.00000 102 D44 -0.17415 0.14722 0.000001000.00000 103 D45 0.00186 0.13805 0.000001000.00000 104 D46 0.01787 0.21198 0.000001000.00000 105 D47 -0.10304 0.12956 0.000001000.00000 106 D48 -0.15866 0.13543 0.000001000.00000 107 D49 0.04042 0.13811 0.000001000.00000 108 D50 0.05642 0.21203 0.000001000.00000 109 D51 -0.06448 0.12962 0.000001000.00000 110 D52 -0.12011 0.13548 0.000001000.00000 RFO step: Lambda0=3.794315738D-04 Lambda=-1.28290748D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04669509 RMS(Int)= 0.00222451 Iteration 2 RMS(Cart)= 0.00189614 RMS(Int)= 0.00098485 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00098485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85992 0.00032 0.00000 0.00083 0.00057 2.86049 R2 2.95767 0.00076 0.00000 0.00251 0.00090 2.95857 R3 2.05198 -0.00145 0.00000 -0.00563 -0.00293 2.04905 R4 2.05441 -0.00013 0.00000 -0.00022 -0.00022 2.05420 R5 4.10473 0.00006 0.00000 0.00697 0.00568 4.11040 R6 2.48734 0.00093 0.00000 0.00403 0.00488 2.49222 R7 2.02986 0.00003 0.00000 -0.00034 -0.00034 2.02953 R8 2.85919 0.00039 0.00000 0.00098 0.00215 2.86134 R9 2.02886 0.00008 0.00000 0.00014 0.00014 2.02900 R10 2.91965 -0.00024 0.00000 0.00166 0.00196 2.92161 R11 2.05601 -0.00040 0.00000 -0.00122 -0.00122 2.05479 R12 2.04733 0.00012 0.00000 -0.00053 -0.00028 2.04705 R13 2.92793 0.00011 0.00000 0.00619 0.00530 2.93323 R14 4.10521 -0.00014 0.00000 -0.00361 -0.00341 4.10180 R15 2.04917 -0.00010 0.00000 -0.00050 -0.00050 2.04867 R16 2.04709 0.00012 0.00000 0.00020 0.00020 2.04729 R17 4.12086 -0.00007 0.00000 0.00484 0.00389 4.12475 R18 2.04761 0.00015 0.00000 0.00015 0.00015 2.04776 R19 2.05093 -0.00112 0.00000 -0.00435 -0.00233 2.04860 A1 1.99093 -0.00013 0.00000 -0.00744 -0.00928 1.98165 A2 1.92576 -0.00031 0.00000 -0.00176 -0.00051 1.92525 A3 1.87731 0.00034 0.00000 0.00764 0.00791 1.88522 A4 2.09880 -0.00026 0.00000 -0.06511 -0.06658 2.03222 A5 1.90862 0.00024 0.00000 0.00487 0.00379 1.91241 A6 1.89691 -0.00007 0.00000 -0.00399 -0.00282 1.89409 A7 1.85927 -0.00006 0.00000 0.00119 0.00160 1.86086 A8 1.43017 0.00055 0.00000 0.02143 0.02243 1.45259 A9 2.18114 -0.00023 0.00000 0.04571 0.04500 2.22614 A10 2.11705 0.00024 0.00000 -0.00905 -0.01054 2.10651 A11 2.05345 -0.00031 0.00000 0.00559 0.00616 2.05960 A12 2.11147 0.00008 0.00000 0.00468 0.00531 2.11678 A13 2.09883 -0.00030 0.00000 -0.00785 -0.00804 2.09079 A14 2.11299 0.00019 0.00000 0.00460 0.00469 2.11768 A15 2.07103 0.00010 0.00000 0.00315 0.00322 2.07425 A16 1.89165 0.00014 0.00000 0.00049 -0.00039 1.89126 A17 1.93220 -0.00021 0.00000 -0.00217 -0.00187 1.93033 A18 1.92875 0.00011 0.00000 0.00301 0.00363 1.93238 A19 1.91489 -0.00023 0.00000 -0.00226 -0.00203 1.91286 A20 1.92414 -0.00001 0.00000 -0.00343 -0.00361 1.92053 A21 1.87244 0.00020 0.00000 0.00428 0.00419 1.87663 A22 1.94376 0.00044 0.00000 0.01169 0.00973 1.95349 A23 1.92839 0.00011 0.00000 -0.00193 -0.00133 1.92707 A24 1.89024 -0.00072 0.00000 -0.01167 -0.01135 1.87889 A25 2.43063 0.00049 0.00000 0.01254 0.01052 2.44115 A26 1.91146 -0.00042 0.00000 -0.00138 -0.00078 1.91067 A27 1.90764 0.00046 0.00000 0.00398 0.00479 1.91243 A28 1.65254 0.00005 0.00000 0.00322 0.00375 1.65629 A29 1.62042 -0.00075 0.00000 -0.02053 -0.02016 1.60026 A30 1.88107 0.00014 0.00000 -0.00112 -0.00149 1.87958 A31 1.99734 -0.00015 0.00000 -0.00290 -0.00390 1.99345 A32 1.89290 0.00007 0.00000 -0.00220 -0.00138 1.89152 A33 1.89760 0.00016 0.00000 0.00567 0.00472 1.90233 A34 2.31338 -0.00053 0.00000 0.04127 0.03831 2.35169 A35 1.90337 0.00019 0.00000 0.00417 0.00489 1.90826 A36 1.90210 -0.00032 0.00000 -0.00642 -0.00576 1.89634 A37 1.94694 0.00017 0.00000 -0.05637 -0.05534 1.89160 A38 1.42297 0.00055 0.00000 0.02211 0.02308 1.44605 A39 1.86615 0.00006 0.00000 0.00204 0.00182 1.86797 D1 0.57840 -0.00012 0.00000 0.07003 0.07037 0.64877 D2 -2.61592 0.00009 0.00000 0.09640 0.09718 -2.51874 D3 2.73484 -0.00015 0.00000 0.06957 0.06813 2.80297 D4 -0.45949 0.00007 0.00000 0.09595 0.09494 -0.36454 D5 -1.52691 -0.00019 0.00000 0.07437 0.07426 -1.45265 D6 1.56195 0.00002 0.00000 0.10075 0.10107 1.66302 D7 1.12089 -0.00053 0.00000 0.07020 0.06768 1.18857 D8 -2.07343 -0.00031 0.00000 0.09658 0.09449 -1.97894 D9 -0.21914 0.00014 0.00000 -0.11799 -0.11752 -0.33667 D10 -2.34820 -0.00006 0.00000 -0.11977 -0.12017 -2.46837 D11 1.91179 -0.00026 0.00000 -0.12404 -0.12412 1.78767 D12 -2.38481 0.00045 0.00000 -0.11405 -0.11306 -2.49787 D13 1.76932 0.00025 0.00000 -0.11583 -0.11570 1.65361 D14 -0.25388 0.00005 0.00000 -0.12010 -0.11965 -0.37354 D15 1.87519 0.00043 0.00000 -0.11592 -0.11546 1.75973 D16 -0.25386 0.00023 0.00000 -0.11770 -0.11811 -0.37197 D17 -2.27706 0.00003 0.00000 -0.12197 -0.12205 -2.39912 D18 -0.07461 -0.00020 0.00000 0.00711 0.00621 -0.06839 D19 3.09513 0.00002 0.00000 0.01153 0.01139 3.10652 D20 3.12147 -0.00041 0.00000 -0.02015 -0.02149 3.09998 D21 0.00802 -0.00019 0.00000 -0.01573 -0.01632 -0.00829 D22 -0.73628 0.00035 0.00000 -0.03034 -0.02996 -0.76625 D23 1.36466 0.00003 0.00000 -0.03413 -0.03383 1.33083 D24 -2.84650 0.00022 0.00000 -0.02827 -0.02749 -2.87399 D25 2.37783 0.00014 0.00000 -0.03462 -0.03498 2.34286 D26 -1.80441 -0.00019 0.00000 -0.03841 -0.03884 -1.84325 D27 0.26762 0.00000 0.00000 -0.03255 -0.03251 0.23511 D28 1.01710 0.00000 0.00000 -0.02167 -0.02158 0.99551 D29 -3.13763 -0.00016 0.00000 -0.01677 -0.01681 3.12874 D30 -1.08105 -0.00037 0.00000 -0.02620 -0.02605 -1.10710 D31 -1.09459 0.00031 0.00000 -0.01796 -0.01784 -1.11243 D32 1.03387 0.00015 0.00000 -0.01305 -0.01307 1.02080 D33 3.09045 -0.00005 0.00000 -0.02248 -0.02231 3.06814 D34 3.13016 0.00021 0.00000 -0.01976 -0.01957 3.11060 D35 -1.02456 0.00005 0.00000 -0.01486 -0.01480 -1.03936 D36 1.03202 -0.00016 0.00000 -0.02428 -0.02403 1.00799 D37 -0.54742 -0.00009 0.00000 0.09562 0.09433 -0.45308 D38 -1.00060 0.00029 0.00000 0.13872 0.14090 -0.85970 D39 1.57591 0.00005 0.00000 0.09389 0.09352 1.66942 D40 -2.67589 0.00005 0.00000 0.09507 0.09518 -2.58071 D41 -0.53922 -0.00023 0.00000 0.10992 0.10868 -0.43054 D42 -0.99241 0.00015 0.00000 0.15303 0.15525 -0.83716 D43 1.58410 -0.00010 0.00000 0.10820 0.10787 1.69197 D44 -2.66770 -0.00009 0.00000 0.10938 0.10953 -2.55816 D45 -2.68566 -0.00023 0.00000 0.09118 0.09000 -2.59565 D46 -3.13884 0.00015 0.00000 0.13429 0.13657 -3.00227 D47 -0.56233 -0.00009 0.00000 0.08946 0.08919 -0.47315 D48 1.46906 -0.00009 0.00000 0.09064 0.09085 1.55991 D49 1.54043 -0.00042 0.00000 0.09101 0.08945 1.62988 D50 1.08725 -0.00004 0.00000 0.13411 0.13602 1.22326 D51 -2.61943 -0.00028 0.00000 0.08928 0.08864 -2.53079 D52 -0.58804 -0.00028 0.00000 0.09046 0.09030 -0.49774 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.194862 0.001800 NO RMS Displacement 0.046836 0.001200 NO Predicted change in Energy= 1.948244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595090 0.052361 0.155698 2 6 0 -0.865795 0.394830 -0.043892 3 6 0 -1.257732 1.651488 -0.124470 4 6 0 -0.252941 2.767033 0.072044 5 6 0 0.636223 2.413284 1.286344 6 6 0 1.345755 1.044574 1.106035 7 1 0 0.696357 -0.959040 0.533243 8 1 0 1.080724 0.071344 -0.816641 9 1 0 -1.564765 -0.414693 -0.141589 10 1 0 -2.286461 1.905506 -0.297758 11 1 0 0.367854 2.883071 -0.813097 12 1 0 -0.756602 3.710684 0.243171 13 1 0 1.378470 3.186427 1.449489 14 1 0 -0.001395 2.379074 2.161546 15 1 0 2.342483 1.206196 0.712770 16 1 0 1.459859 0.582238 2.079913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513706 0.000000 3 C 2.463463 1.318824 0.000000 4 C 2.845277 2.452831 1.514155 0.000000 5 C 2.618017 2.846004 2.481491 1.546052 0.000000 6 C 1.565607 2.575937 2.942895 2.567456 1.552197 7 H 1.084309 2.146245 3.326546 3.872660 3.455915 8 H 1.087034 2.119132 2.905913 3.136106 3.178807 9 H 2.229684 1.073979 2.088938 3.448174 3.857564 10 H 3.455880 2.089230 1.073703 2.239239 3.362930 11 H 3.000520 2.881824 2.152565 1.087348 2.168035 12 H 3.901032 3.330047 2.150949 1.083253 2.170580 13 H 3.479936 3.880712 3.432630 2.175947 1.084111 14 H 3.129348 3.090043 2.708068 2.140049 1.083377 15 H 2.166806 3.394686 3.723010 3.095636 2.167342 16 H 2.175132 3.155048 3.658948 3.426157 2.158902 6 7 8 9 10 6 C 0.000000 7 H 2.182722 0.000000 8 H 2.171198 1.741153 0.000000 9 H 3.486711 2.421650 2.773182 0.000000 10 H 3.988087 4.218221 3.869280 2.434862 0.000000 11 H 2.831860 4.084405 2.900690 3.880874 2.875169 12 H 3.503225 4.899138 4.212335 4.221362 2.427291 13 H 2.169462 4.299963 3.863643 4.915509 4.257388 14 H 2.170209 3.779052 3.919974 3.943817 3.390276 15 H 1.083626 2.725840 2.284518 4.315530 4.789293 16 H 1.084072 2.313149 2.965599 3.882949 4.630256 11 12 13 14 15 11 H 0.000000 12 H 1.750728 0.000000 13 H 2.496531 2.507704 0.000000 14 H 3.039550 2.454320 1.750106 0.000000 15 H 3.006549 4.012145 2.322367 2.994722 0.000000 16 H 3.854324 4.251293 2.680646 2.317444 1.742822 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 -1.254666 -0.720039 0.254167 2 6 0 -0.010217 -1.450040 -0.203815 3 6 0 1.176379 -0.882220 -0.109653 4 6 0 1.290115 0.546533 0.378605 5 6 0 0.192248 1.386628 -0.313640 6 6 0 -1.226858 0.815316 -0.050855 7 1 0 -2.137206 -1.163378 -0.193383 8 1 0 -1.348619 -0.857062 1.328430 9 1 0 -0.122079 -2.448673 -0.582829 10 1 0 2.069081 -1.402467 -0.401651 11 1 0 1.159867 0.593782 1.457090 12 1 0 2.267893 0.952918 0.150052 13 1 0 0.235379 2.416245 0.022999 14 1 0 0.395098 1.379407 -1.377833 15 1 0 -1.674760 1.338038 0.786038 16 1 0 -1.846655 1.014121 -0.917769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6395513 4.5661142 2.5893209 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.6699142076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720197137 A.U. after 12 cycles Convg = 0.5560D-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 0.000018696 -0.000798625 0.000065503 2 6 -0.000813715 0.002444364 0.001112770 3 6 0.000684954 -0.002042046 -0.000023110 4 6 0.000171431 -0.000210040 -0.000260999 5 6 -0.000043573 0.000023120 0.000000422 6 6 0.000165036 -0.000227861 0.000874687 7 1 -0.000032347 0.000776433 -0.000154721 8 1 -0.000021761 -0.000038205 0.000032471 9 1 0.000070048 0.000122084 -0.000796315 10 1 0.000084511 -0.000100047 0.000086147 11 1 -0.000122492 -0.000079828 -0.000164744 12 1 -0.000006506 0.000070440 0.000038806 13 1 -0.000048275 0.000104352 0.000053212 14 1 -0.000072067 -0.000272430 -0.000096061 15 1 -0.000111676 0.000058924 -0.000197945 16 1 0.000077736 0.000169366 -0.000570123 ------------------------------------------------------------------- Cartesian Forces: Max 0.002444364 RMS 0.000577884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002340413 RMS 0.000258307 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00073 0.00193 0.01133 0.01427 0.02052 Eigenvalues --- 0.02285 0.02623 0.03510 0.04018 0.04620 Eigenvalues --- 0.05145 0.05411 0.05800 0.06826 0.07107 Eigenvalues --- 0.07551 0.08864 0.09640 0.10020 0.11505 Eigenvalues --- 0.11669 0.13902 0.14447 0.16004 0.16225 Eigenvalues --- 0.17588 0.19227 0.20192 0.25334 0.27462 Eigenvalues --- 0.28052 0.29949 0.31577 0.31583 0.31594 Eigenvalues --- 0.31606 0.31637 0.32140 0.33144 0.37231 Eigenvalues --- 0.37254 0.547871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D46 D50 D42 D15 1 0.22465 0.21978 0.21487 0.21353 -0.21313 D17 D9 D12 D16 D11 1 -0.20806 -0.20602 -0.20594 -0.20342 -0.20095 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04078 0.00110 -0.00013 -0.00073 2 R2 0.04147 -0.00455 -0.00015 0.00193 3 R3 -0.06991 0.00006 -0.00018 0.01133 4 R4 -0.00120 -0.00002 0.00050 0.01427 5 R5 0.07212 0.00268 0.00024 0.02052 6 R6 -0.01066 -0.00801 0.00012 0.02285 7 R7 -0.00384 -0.00148 0.00030 0.02623 8 R8 -0.00298 0.00098 0.00018 0.03510 9 R9 -0.00382 -0.00155 -0.00025 0.04018 10 R10 -0.07359 0.00855 0.00002 0.04620 11 R11 -0.00123 0.00063 -0.00003 0.05145 12 R12 0.00134 0.00028 0.00013 0.05411 13 R13 0.02723 0.00502 -0.00003 0.05800 14 R14 0.11372 0.00897 -0.00001 0.06826 15 R15 -0.00100 -0.00024 -0.00025 0.07107 16 R16 -0.00095 -0.00069 -0.00006 0.07551 17 R17 0.14504 -0.00317 0.00031 0.08864 18 R18 -0.00096 -0.00023 -0.00013 0.09640 19 R19 0.02800 0.00040 -0.00014 0.10020 20 A1 -0.05726 -0.02046 0.00004 0.11505 21 A2 -0.05870 0.01087 -0.00004 0.11669 22 A3 0.03321 0.00651 -0.00015 0.13902 23 A4 0.07979 -0.11222 0.00013 0.14447 24 A5 0.11548 0.00058 0.00009 0.16004 25 A6 0.01657 -0.00322 0.00004 0.16225 26 A7 -0.04982 0.00727 -0.00016 0.17588 27 A8 0.06805 0.03437 0.00005 0.19227 28 A9 -0.09786 0.07569 0.00035 0.20192 29 A10 0.04701 -0.02771 -0.00033 0.25334 30 A11 -0.02127 0.01798 -0.00056 0.27462 31 A12 -0.02487 0.00964 -0.00046 0.28052 32 A13 0.00088 -0.02191 -0.00031 0.29949 33 A14 -0.00285 0.01062 -0.00007 0.31577 34 A15 0.00182 0.01099 -0.00003 0.31583 35 A16 0.00541 -0.01457 0.00002 0.31594 36 A17 0.00346 -0.00282 0.00002 0.31606 37 A18 -0.01050 0.00787 -0.00003 0.31637 38 A19 -0.18986 0.00509 -0.00011 0.32140 39 A20 0.12974 0.00088 -0.00002 0.33144 40 A21 0.06021 0.00382 -0.00003 0.37231 41 A22 0.02854 -0.00543 0.00009 0.37254 42 A23 0.05824 0.00090 -0.00236 0.54787 43 A24 0.01131 -0.00402 0.000001000.00000 44 A25 -0.01043 -0.00638 0.000001000.00000 45 A26 -0.04574 0.01051 0.000001000.00000 46 A27 0.05799 -0.00196 0.000001000.00000 47 A28 0.06656 -0.00807 0.000001000.00000 48 A29 0.00606 0.00587 0.000001000.00000 49 A30 -0.11463 -0.00011 0.000001000.00000 50 A31 0.02711 -0.01706 0.000001000.00000 51 A32 -0.03122 -0.00547 0.000001000.00000 52 A33 0.01078 0.00459 0.000001000.00000 53 A34 -0.02112 0.05881 0.000001000.00000 54 A35 0.02338 0.00455 0.000001000.00000 55 A36 0.19547 0.01031 0.000001000.00000 56 A37 -0.02282 -0.09632 0.000001000.00000 57 A38 0.01605 0.03692 0.000001000.00000 58 A39 -0.24685 0.00434 0.000001000.00000 59 D1 -0.07398 0.14776 0.000001000.00000 60 D2 -0.03636 0.14359 0.000001000.00000 61 D3 -0.00918 0.14190 0.000001000.00000 62 D4 0.02844 0.13772 0.000001000.00000 63 D5 -0.08176 0.16024 0.000001000.00000 64 D6 -0.04415 0.15607 0.000001000.00000 65 D7 -0.09085 0.13964 0.000001000.00000 66 D8 -0.05324 0.13546 0.000001000.00000 67 D9 -0.00552 -0.20602 0.000001000.00000 68 D10 -0.03083 -0.19631 0.000001000.00000 69 D11 0.27344 -0.20095 0.000001000.00000 70 D12 0.02434 -0.20594 0.000001000.00000 71 D13 -0.00096 -0.19623 0.000001000.00000 72 D14 0.30331 -0.20086 0.000001000.00000 73 D15 0.01140 -0.21313 0.000001000.00000 74 D16 -0.01391 -0.20342 0.000001000.00000 75 D17 0.29037 -0.20806 0.000001000.00000 76 D18 0.07262 0.00667 0.000001000.00000 77 D19 0.07809 0.01727 0.000001000.00000 78 D20 0.03365 0.01088 0.000001000.00000 79 D21 0.03913 0.02149 0.000001000.00000 80 D22 -0.03386 -0.08656 0.000001000.00000 81 D23 -0.26121 -0.09116 0.000001000.00000 82 D24 -0.19068 -0.08317 0.000001000.00000 83 D25 -0.03928 -0.09690 0.000001000.00000 84 D26 -0.26664 -0.10149 0.000001000.00000 85 D27 -0.19611 -0.09350 0.000001000.00000 86 D28 -0.04632 0.01393 0.000001000.00000 87 D29 -0.04377 0.02427 0.000001000.00000 88 D30 -0.14274 0.02229 0.000001000.00000 89 D31 0.05976 0.02324 0.000001000.00000 90 D32 0.06231 0.03358 0.000001000.00000 91 D33 -0.03666 0.03159 0.000001000.00000 92 D34 0.02318 0.01498 0.000001000.00000 93 D35 0.02573 0.02531 0.000001000.00000 94 D36 -0.07324 0.02333 0.000001000.00000 95 D37 0.06223 0.13181 0.000001000.00000 96 D38 0.10479 0.22465 0.000001000.00000 97 D39 0.05788 0.11636 0.000001000.00000 98 D40 -0.11467 0.12983 0.000001000.00000 99 D41 0.04342 0.12070 0.000001000.00000 100 D42 0.08598 0.21353 0.000001000.00000 101 D43 0.03907 0.10524 0.000001000.00000 102 D44 -0.13348 0.11872 0.000001000.00000 103 D45 0.00092 0.12694 0.000001000.00000 104 D46 0.04347 0.21978 0.000001000.00000 105 D47 -0.00344 0.11149 0.000001000.00000 106 D48 -0.17598 0.12496 0.000001000.00000 107 D49 0.13286 0.12204 0.000001000.00000 108 D50 0.17542 0.21487 0.000001000.00000 109 D51 0.12851 0.10658 0.000001000.00000 110 D52 -0.04404 0.12006 0.000001000.00000 RFO step: Lambda0=2.344858064D-05 Lambda=-5.75527111D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01940647 RMS(Int)= 0.00030841 Iteration 2 RMS(Cart)= 0.00027800 RMS(Int)= 0.00013159 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86049 0.00009 0.00000 0.00099 0.00096 2.86145 R2 2.95857 0.00009 0.00000 -0.00012 -0.00032 2.95825 R3 2.04905 -0.00043 0.00000 -0.00203 -0.00170 2.04735 R4 2.05420 -0.00004 0.00000 -0.00012 -0.00012 2.05407 R5 4.11040 -0.00016 0.00000 0.00126 0.00112 4.11153 R6 2.49222 -0.00234 0.00000 -0.00807 -0.00798 2.48424 R7 2.02953 -0.00007 0.00000 -0.00058 -0.00058 2.02894 R8 2.86134 -0.00015 0.00000 -0.00073 -0.00060 2.86074 R9 2.02900 -0.00012 0.00000 -0.00089 -0.00089 2.02812 R10 2.92161 0.00001 0.00000 0.00250 0.00249 2.92410 R11 2.05479 0.00006 0.00000 0.00046 0.00046 2.05525 R12 2.04705 0.00009 0.00000 0.00035 0.00040 2.04745 R13 2.93323 -0.00022 0.00000 0.00002 -0.00007 2.93316 R14 4.10180 0.00000 0.00000 0.00567 0.00570 4.10750 R15 2.04867 0.00005 0.00000 0.00006 0.00006 2.04874 R16 2.04729 -0.00003 0.00000 -0.00026 -0.00026 2.04703 R17 4.12475 -0.00030 0.00000 -0.00146 -0.00155 4.12320 R18 2.04776 -0.00002 0.00000 0.00001 0.00001 2.04777 R19 2.04860 -0.00040 0.00000 -0.00165 -0.00146 2.04714 A1 1.98165 -0.00008 0.00000 -0.00457 -0.00485 1.97680 A2 1.92525 0.00013 0.00000 0.00382 0.00402 1.92927 A3 1.88522 -0.00007 0.00000 0.00020 0.00022 1.88544 A4 2.03222 0.00000 0.00000 -0.02112 -0.02133 2.01090 A5 1.91241 -0.00004 0.00000 0.00010 -0.00001 1.91240 A6 1.89409 0.00005 0.00000 -0.00113 -0.00099 1.89310 A7 1.86086 0.00001 0.00000 0.00188 0.00193 1.86279 A8 1.45259 0.00004 0.00000 0.00723 0.00732 1.45992 A9 2.22614 -0.00002 0.00000 0.01366 0.01356 2.23970 A10 2.10651 0.00025 0.00000 -0.00638 -0.00669 2.09982 A11 2.05960 -0.00001 0.00000 0.00448 0.00456 2.06416 A12 2.11678 -0.00025 0.00000 0.00146 0.00155 2.11832 A13 2.09079 0.00022 0.00000 -0.00690 -0.00702 2.08377 A14 2.11768 -0.00019 0.00000 0.00292 0.00298 2.12066 A15 2.07425 -0.00003 0.00000 0.00395 0.00400 2.07825 A16 1.89126 -0.00009 0.00000 -0.00622 -0.00641 1.88485 A17 1.93033 -0.00005 0.00000 -0.00283 -0.00276 1.92757 A18 1.93238 0.00001 0.00000 0.00221 0.00235 1.93473 A19 1.91286 0.00020 0.00000 0.00308 0.00309 1.91595 A20 1.92053 -0.00006 0.00000 0.00234 0.00234 1.92286 A21 1.87663 -0.00002 0.00000 0.00157 0.00154 1.87817 A22 1.95349 -0.00012 0.00000 -0.00515 -0.00540 1.94809 A23 1.92707 0.00002 0.00000 0.00149 0.00156 1.92862 A24 1.87889 0.00004 0.00000 0.00040 0.00043 1.87931 A25 2.44115 -0.00009 0.00000 -0.00589 -0.00622 2.43493 A26 1.91067 0.00008 0.00000 0.00467 0.00475 1.91542 A27 1.91243 -0.00004 0.00000 -0.00239 -0.00228 1.91015 A28 1.65629 0.00000 0.00000 -0.00587 -0.00575 1.65054 A29 1.60026 0.00004 0.00000 0.00973 0.00980 1.61007 A30 1.87958 0.00003 0.00000 0.00108 0.00104 1.88062 A31 1.99345 -0.00029 0.00000 -0.00694 -0.00705 1.98640 A32 1.89152 0.00004 0.00000 -0.00230 -0.00223 1.88929 A33 1.90233 0.00004 0.00000 0.00185 0.00178 1.90410 A34 2.35169 -0.00033 0.00000 0.00890 0.00843 2.36012 A35 1.90826 0.00012 0.00000 -0.00043 -0.00037 1.90790 A36 1.89634 0.00013 0.00000 0.00622 0.00625 1.90259 A37 1.89160 0.00007 0.00000 -0.01879 -0.01869 1.87291 A38 1.44605 0.00009 0.00000 0.00839 0.00849 1.45454 A39 1.86797 -0.00003 0.00000 0.00214 0.00211 1.87008 D1 0.64877 0.00014 0.00000 0.03636 0.03636 0.68513 D2 -2.51874 -0.00019 0.00000 0.01767 0.01772 -2.50102 D3 2.80297 0.00013 0.00000 0.03608 0.03587 2.83884 D4 -0.36454 -0.00020 0.00000 0.01739 0.01723 -0.34731 D5 -1.45265 0.00017 0.00000 0.04053 0.04051 -1.41214 D6 1.66302 -0.00016 0.00000 0.02184 0.02187 1.68490 D7 1.18857 0.00002 0.00000 0.03384 0.03363 1.22221 D8 -1.97894 -0.00031 0.00000 0.01515 0.01499 -1.96395 D9 -0.33667 0.00014 0.00000 -0.04120 -0.04107 -0.37774 D10 -2.46837 0.00014 0.00000 -0.03426 -0.03427 -2.50264 D11 1.78767 0.00013 0.00000 -0.03654 -0.03651 1.75115 D12 -2.49787 0.00006 0.00000 -0.04299 -0.04283 -2.54070 D13 1.65361 0.00006 0.00000 -0.03604 -0.03602 1.61759 D14 -0.37354 0.00006 0.00000 -0.03833 -0.03827 -0.41180 D15 1.75973 0.00004 0.00000 -0.04466 -0.04458 1.71516 D16 -0.37197 0.00004 0.00000 -0.03771 -0.03777 -0.40974 D17 -2.39912 0.00003 0.00000 -0.03999 -0.04001 -2.43913 D18 -0.06839 -0.00004 0.00000 0.00003 -0.00004 -0.06843 D19 3.10652 -0.00008 0.00000 0.00113 0.00116 3.10768 D20 3.09998 0.00029 0.00000 0.01931 0.01915 3.11913 D21 -0.00829 0.00025 0.00000 0.02040 0.02035 0.01205 D22 -0.76625 -0.00012 0.00000 -0.02610 -0.02602 -0.79227 D23 1.33083 0.00005 0.00000 -0.02793 -0.02788 1.30294 D24 -2.87399 0.00001 0.00000 -0.02637 -0.02624 -2.90023 D25 2.34286 -0.00008 0.00000 -0.02719 -0.02720 2.31565 D26 -1.84325 0.00008 0.00000 -0.02901 -0.02906 -1.87232 D27 0.23511 0.00004 0.00000 -0.02745 -0.02742 0.20769 D28 0.99551 0.00006 0.00000 0.01700 0.01702 1.01253 D29 3.12874 0.00009 0.00000 0.02047 0.02046 -3.13398 D30 -1.10710 0.00016 0.00000 0.02281 0.02281 -1.08429 D31 -1.11243 0.00005 0.00000 0.02240 0.02245 -1.08998 D32 1.02080 0.00008 0.00000 0.02588 0.02589 1.04669 D33 3.06814 0.00015 0.00000 0.02822 0.02824 3.09639 D34 3.11060 -0.00002 0.00000 0.01723 0.01729 3.12789 D35 -1.03936 0.00002 0.00000 0.02070 0.02073 -1.01863 D36 1.00799 0.00008 0.00000 0.02305 0.02308 1.03107 D37 -0.45308 -0.00003 0.00000 0.01777 0.01758 -0.43551 D38 -0.85970 0.00013 0.00000 0.03893 0.03920 -0.82051 D39 1.66942 -0.00008 0.00000 0.00968 0.00962 1.67905 D40 -2.58071 0.00002 0.00000 0.01549 0.01547 -2.56524 D41 -0.43054 -0.00002 0.00000 0.00504 0.00491 -0.42563 D42 -0.83716 0.00014 0.00000 0.02620 0.02653 -0.81063 D43 1.69197 -0.00007 0.00000 -0.00305 -0.00304 1.68892 D44 -2.55816 0.00003 0.00000 0.00275 0.00280 -2.55536 D45 -2.59565 -0.00003 0.00000 0.01607 0.01592 -2.57973 D46 -3.00227 0.00013 0.00000 0.03724 0.03755 -2.96473 D47 -0.47315 -0.00008 0.00000 0.00799 0.00797 -0.46517 D48 1.55991 0.00002 0.00000 0.01379 0.01382 1.57373 D49 1.62988 -0.00009 0.00000 0.01342 0.01321 1.64309 D50 1.22326 0.00007 0.00000 0.03458 0.03483 1.25810 D51 -2.53079 -0.00014 0.00000 0.00533 0.00526 -2.52554 D52 -0.49774 -0.00004 0.00000 0.01114 0.01110 -0.48664 Item Value Threshold Converged? Maximum Force 0.002340 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.091854 0.001800 NO RMS Displacement 0.019468 0.001200 NO Predicted change in Energy=-1.718902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597836 0.064513 0.145883 2 6 0 -0.869166 0.396204 -0.029412 3 6 0 -1.261141 1.648364 -0.110846 4 6 0 -0.245394 2.757534 0.061521 5 6 0 0.634590 2.413639 1.286966 6 6 0 1.340986 1.042048 1.116838 7 1 0 0.718202 -0.954267 0.494280 8 1 0 1.074146 0.119951 -0.829595 9 1 0 -1.565846 -0.414982 -0.126267 10 1 0 -2.291768 1.904464 -0.265923 11 1 0 0.377232 2.843709 -0.826041 12 1 0 -0.737374 3.711266 0.210679 13 1 0 1.374419 3.188607 1.452636 14 1 0 -0.010538 2.381583 2.156561 15 1 0 2.343709 1.199920 0.737519 16 1 0 1.437230 0.571825 2.088005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514214 0.000000 3 C 2.455665 1.314603 0.000000 4 C 2.823210 2.444021 1.513839 0.000000 5 C 2.611860 2.839750 2.476554 1.547370 0.000000 6 C 1.565439 2.572115 2.940389 2.563822 1.552160 7 H 1.083411 2.148898 3.325306 3.859178 3.460943 8 H 1.086970 2.119687 2.882050 3.080928 3.151832 9 H 2.232824 1.073670 2.085781 3.441470 3.852304 10 H 3.450336 2.086764 1.073233 2.241114 3.351760 11 H 2.952497 2.859792 2.150493 1.087591 2.171634 12 H 3.884043 3.326357 2.152505 1.083466 2.173595 13 H 3.474284 3.876552 3.429723 2.178261 1.084145 14 H 3.127581 3.075297 2.691236 2.141423 1.083242 15 H 2.165007 3.399516 3.730384 3.096221 2.167047 16 H 2.175726 3.135883 3.643499 3.422745 2.162908 6 7 8 9 10 6 C 0.000000 7 H 2.181905 0.000000 8 H 2.170268 1.741633 0.000000 9 H 3.481080 2.427506 2.783951 0.000000 10 H 3.981543 4.220210 3.851181 2.434399 0.000000 11 H 2.819501 4.035360 2.811505 3.858019 2.884349 12 H 3.502203 4.895541 4.154674 4.222065 2.430602 13 H 2.172924 4.302612 3.836065 4.911614 4.247751 14 H 2.168409 3.797648 3.899827 3.930785 3.361560 15 H 1.083633 2.709605 2.287787 4.317251 4.794885 16 H 1.083300 2.320757 2.974627 3.859437 4.606770 11 12 13 14 15 11 H 0.000000 12 H 1.752081 0.000000 13 H 2.511117 2.505054 0.000000 14 H 3.042999 2.466334 1.750686 0.000000 15 H 3.002298 4.009674 2.325036 2.992070 0.000000 16 H 3.844050 4.255507 2.693546 2.318611 1.743565 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 -1.072752 -0.954594 0.268323 2 6 0 0.286482 -1.417071 -0.212759 3 6 0 1.329331 -0.622209 -0.118726 4 6 0 1.142901 0.790735 0.391709 5 6 0 -0.093466 1.395266 -0.315603 6 6 0 -1.368294 0.546413 -0.063691 7 1 0 -1.855279 -1.578856 -0.146079 8 1 0 -1.109069 -1.082191 1.347166 9 1 0 0.378904 -2.418126 -0.589738 10 1 0 2.307141 -0.941263 -0.425189 11 1 0 0.986497 0.788255 1.467992 12 1 0 2.020649 1.392838 0.189400 13 1 0 -0.260274 2.413911 0.015920 14 1 0 0.116595 1.423888 -1.377897 15 1 0 -1.925704 0.973151 0.761808 16 1 0 -2.004668 0.597156 -0.938901 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6643117 4.5645783 2.6078017 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.9970661599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720155228 A.U. after 13 cycles Convg = 0.3212D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084021 -0.000552471 0.000323009 2 6 0.000998318 -0.003248206 -0.000457763 3 6 -0.000830667 0.002947557 -0.000242001 4 6 -0.000628154 0.000311917 0.000658248 5 6 0.000193979 0.000246092 -0.000180137 6 6 0.000297400 0.000015593 -0.000409378 7 1 -0.000069596 0.000230444 -0.000033824 8 1 0.000017740 -0.000085017 -0.000011928 9 1 -0.000000029 -0.000238387 0.000344051 10 1 -0.000123822 0.000164092 -0.000249537 11 1 0.000111622 0.000127301 0.000329039 12 1 0.000182108 -0.000105845 0.000094087 13 1 0.000134212 -0.000154735 -0.000033740 14 1 -0.000186150 0.000230428 -0.000134251 15 1 0.000105751 -0.000090426 0.000070745 16 1 -0.000118690 0.000201664 -0.000066620 ------------------------------------------------------------------- Cartesian Forces: Max 0.003248206 RMS 0.000702547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003450384 RMS 0.000364915 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 19 20 21 22 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00141 0.00231 0.01153 0.01415 0.02041 Eigenvalues --- 0.02299 0.02654 0.03519 0.04065 0.04633 Eigenvalues --- 0.05196 0.05421 0.05791 0.06830 0.07110 Eigenvalues --- 0.07554 0.08835 0.09594 0.09955 0.11470 Eigenvalues --- 0.11620 0.13809 0.14406 0.15999 0.16220 Eigenvalues --- 0.17629 0.19193 0.20184 0.25319 0.27453 Eigenvalues --- 0.28060 0.30037 0.31577 0.31583 0.31595 Eigenvalues --- 0.31606 0.31637 0.32110 0.33134 0.37231 Eigenvalues --- 0.37255 0.555441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D38 D17 D16 D14 D46 1 0.21557 -0.21347 -0.20884 -0.20738 0.20559 D13 D11 D15 D6 D50 1 -0.20275 -0.20237 -0.20050 0.20011 0.19821 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04219 0.00037 -0.00005 -0.00141 2 R2 0.04119 -0.00159 0.00017 0.00231 3 R3 -0.06990 -0.00175 0.00022 0.01153 4 R4 -0.00121 -0.00005 -0.00026 0.01415 5 R5 0.07286 0.00172 -0.00019 0.02041 6 R6 -0.00998 0.02272 -0.00002 0.02299 7 R7 -0.00381 0.00024 0.00034 0.02654 8 R8 -0.00409 0.00749 -0.00027 0.03519 9 R9 -0.00378 0.00066 0.00041 0.04065 10 R10 -0.07395 0.00176 0.00007 0.04633 11 R11 -0.00125 -0.00169 0.00039 0.05196 12 R12 0.00048 -0.00185 -0.00011 0.05421 13 R13 0.02690 0.00805 0.00006 0.05791 14 R14 0.11301 0.00484 -0.00021 0.06830 15 R15 -0.00101 -0.00040 0.00046 0.07110 16 R16 -0.00094 -0.00049 -0.00008 0.07554 17 R17 0.14551 0.00113 -0.00051 0.08835 18 R18 -0.00097 0.00058 0.00029 0.09594 19 R19 0.02628 -0.00009 0.00029 0.09955 20 A1 -0.05807 -0.02046 -0.00001 0.11470 21 A2 -0.05620 0.01350 -0.00001 0.11620 22 A3 0.03384 0.00480 0.00019 0.13809 23 A4 0.07995 -0.11267 -0.00032 0.14406 24 A5 0.11605 0.00276 -0.00015 0.15999 25 A6 0.01525 -0.00610 -0.00002 0.16220 26 A7 -0.05134 0.00670 -0.00015 0.17629 27 A8 0.06441 0.04035 -0.00010 0.19193 28 A9 -0.09636 0.07242 -0.00020 0.20184 29 A10 0.04875 -0.03236 -0.00027 0.25319 30 A11 -0.02140 0.01741 0.00035 0.27453 31 A12 -0.02584 0.01683 0.00021 0.28060 32 A13 0.00059 -0.02016 -0.00048 0.30037 33 A14 -0.00273 0.01141 0.00013 0.31577 34 A15 0.00200 0.00795 0.00007 0.31583 35 A16 0.00549 -0.00858 -0.00003 0.31595 36 A17 0.00307 -0.00012 0.00004 0.31606 37 A18 -0.01020 0.02208 0.00005 0.31637 38 A19 -0.19044 -0.01681 0.00031 0.32110 39 A20 0.13011 0.00341 -0.00004 0.33134 40 A21 0.05967 -0.00019 -0.00002 0.37231 41 A22 0.02904 -0.00355 -0.00024 0.37255 42 A23 0.05777 0.00620 0.00352 0.55544 43 A24 0.01175 -0.01324 0.000001000.00000 44 A25 -0.01049 -0.00507 0.000001000.00000 45 A26 -0.04568 0.00640 0.000001000.00000 46 A27 0.05800 0.00203 0.000001000.00000 47 A28 0.06745 -0.00698 0.000001000.00000 48 A29 0.00535 0.00217 0.000001000.00000 49 A30 -0.11454 0.00197 0.000001000.00000 50 A31 0.02790 -0.01186 0.000001000.00000 51 A32 -0.03164 -0.00161 0.000001000.00000 52 A33 0.01239 0.00229 0.000001000.00000 53 A34 -0.02212 0.05505 0.000001000.00000 54 A35 0.02330 0.01357 0.000001000.00000 55 A36 0.19450 -0.00507 0.000001000.00000 56 A37 -0.02167 -0.09553 0.000001000.00000 57 A38 0.01239 0.04022 0.000001000.00000 58 A39 -0.24724 0.00360 0.000001000.00000 59 D1 -0.07671 0.13542 0.000001000.00000 60 D2 -0.03926 0.18292 0.000001000.00000 61 D3 -0.00980 0.13434 0.000001000.00000 62 D4 0.02765 0.18185 0.000001000.00000 63 D5 -0.08272 0.15260 0.000001000.00000 64 D6 -0.04527 0.20011 0.000001000.00000 65 D7 -0.08969 0.12505 0.000001000.00000 66 D8 -0.05224 0.17255 0.000001000.00000 67 D9 -0.00318 -0.18940 0.000001000.00000 68 D10 -0.02850 -0.19774 0.000001000.00000 69 D11 0.27577 -0.20237 0.000001000.00000 70 D12 0.02388 -0.19441 0.000001000.00000 71 D13 -0.00144 -0.20275 0.000001000.00000 72 D14 0.30284 -0.20738 0.000001000.00000 73 D15 0.01318 -0.20050 0.000001000.00000 74 D16 -0.01214 -0.20884 0.000001000.00000 75 D17 0.29214 -0.21347 0.000001000.00000 76 D18 0.07265 -0.00460 0.000001000.00000 77 D19 0.07707 0.02212 0.000001000.00000 78 D20 0.03382 -0.05356 0.000001000.00000 79 D21 0.03824 -0.02685 0.000001000.00000 80 D22 -0.03395 -0.06501 0.000001000.00000 81 D23 -0.26104 -0.09090 0.000001000.00000 82 D24 -0.19120 -0.07709 0.000001000.00000 83 D25 -0.03835 -0.09099 0.000001000.00000 84 D26 -0.26544 -0.11687 0.000001000.00000 85 D27 -0.19561 -0.10307 0.000001000.00000 86 D28 -0.04685 0.00285 0.000001000.00000 87 D29 -0.04433 0.01297 0.000001000.00000 88 D30 -0.14319 0.01099 0.000001000.00000 89 D31 0.05812 0.01811 0.000001000.00000 90 D32 0.06064 0.02822 0.000001000.00000 91 D33 -0.03822 0.02625 0.000001000.00000 92 D34 0.02246 0.02655 0.000001000.00000 93 D35 0.02498 0.03666 0.000001000.00000 94 D36 -0.07388 0.03469 0.000001000.00000 95 D37 0.06243 0.12227 0.000001000.00000 96 D38 0.10220 0.21557 0.000001000.00000 97 D39 0.05758 0.12206 0.000001000.00000 98 D40 -0.11573 0.13115 0.000001000.00000 99 D41 0.04538 0.10305 0.000001000.00000 100 D42 0.08515 0.19635 0.000001000.00000 101 D43 0.04053 0.10284 0.000001000.00000 102 D44 -0.13277 0.11193 0.000001000.00000 103 D45 0.00110 0.11229 0.000001000.00000 104 D46 0.04088 0.20559 0.000001000.00000 105 D47 -0.00374 0.11208 0.000001000.00000 106 D48 -0.17705 0.12117 0.000001000.00000 107 D49 0.13288 0.10491 0.000001000.00000 108 D50 0.17265 0.19821 0.000001000.00000 109 D51 0.12803 0.10469 0.000001000.00000 110 D52 -0.04527 0.11379 0.000001000.00000 RFO step: Lambda0=1.904572564D-06 Lambda=-7.09089766D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00682447 RMS(Int)= 0.00004326 Iteration 2 RMS(Cart)= 0.00003803 RMS(Int)= 0.00001722 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86145 -0.00004 0.00000 -0.00047 -0.00047 2.86098 R2 2.95825 0.00025 0.00000 -0.00014 -0.00014 2.95811 R3 2.04735 -0.00037 0.00000 -0.00071 -0.00070 2.04665 R4 2.05407 0.00001 0.00000 0.00007 0.00007 2.05415 R5 4.11153 -0.00001 0.00000 -0.00227 -0.00226 4.10927 R6 2.48424 0.00345 0.00000 0.00716 0.00718 2.49142 R7 2.02894 0.00015 0.00000 0.00047 0.00047 2.02941 R8 2.86074 0.00019 0.00000 0.00101 0.00101 2.86176 R9 2.02812 0.00019 0.00000 0.00064 0.00064 2.02876 R10 2.92410 -0.00012 0.00000 -0.00169 -0.00171 2.92239 R11 2.05525 -0.00019 0.00000 -0.00058 -0.00058 2.05467 R12 2.04745 -0.00014 0.00000 -0.00047 -0.00046 2.04700 R13 2.93316 0.00049 0.00000 0.00165 0.00164 2.93479 R14 4.10750 -0.00010 0.00000 -0.00440 -0.00440 4.10310 R15 2.04874 -0.00002 0.00000 -0.00006 -0.00006 2.04868 R16 2.04703 0.00000 0.00000 0.00006 0.00006 2.04709 R17 4.12320 0.00006 0.00000 -0.00059 -0.00059 4.12261 R18 2.04777 0.00006 0.00000 0.00008 0.00008 2.04785 R19 2.04714 -0.00009 0.00000 -0.00030 -0.00030 2.04684 A1 1.97680 0.00006 0.00000 0.00053 0.00052 1.97732 A2 1.92927 -0.00012 0.00000 -0.00001 0.00000 1.92927 A3 1.88544 0.00005 0.00000 -0.00031 -0.00032 1.88512 A4 2.01090 0.00000 0.00000 -0.00305 -0.00305 2.00785 A5 1.91240 0.00008 0.00000 0.00004 0.00003 1.91243 A6 1.89310 -0.00007 0.00000 -0.00002 -0.00001 1.89309 A7 1.86279 -0.00001 0.00000 -0.00028 -0.00028 1.86252 A8 1.45992 0.00009 0.00000 0.00100 0.00100 1.46092 A9 2.23970 -0.00005 0.00000 0.00303 0.00302 2.24272 A10 2.09982 -0.00030 0.00000 0.00047 0.00044 2.10026 A11 2.06416 -0.00005 0.00000 -0.00092 -0.00093 2.06323 A12 2.11832 0.00036 0.00000 0.00083 0.00082 2.11914 A13 2.08377 -0.00025 0.00000 0.00250 0.00248 2.08625 A14 2.12066 0.00025 0.00000 -0.00065 -0.00065 2.12002 A15 2.07825 0.00000 0.00000 -0.00184 -0.00183 2.07641 A16 1.88485 0.00023 0.00000 0.00463 0.00456 1.88941 A17 1.92757 0.00004 0.00000 0.00081 0.00085 1.92842 A18 1.93473 0.00004 0.00000 0.00123 0.00127 1.93600 A19 1.91595 -0.00043 0.00000 -0.00389 -0.00388 1.91206 A20 1.92286 0.00008 0.00000 -0.00187 -0.00186 1.92100 A21 1.87817 0.00003 0.00000 -0.00105 -0.00108 1.87708 A22 1.94809 0.00026 0.00000 0.00469 0.00467 1.95276 A23 1.92862 -0.00001 0.00000 -0.00027 -0.00026 1.92836 A24 1.87931 -0.00019 0.00000 -0.00314 -0.00314 1.87618 A25 2.43493 0.00022 0.00000 0.00539 0.00531 2.44024 A26 1.91542 -0.00015 0.00000 -0.00182 -0.00183 1.91360 A27 1.91015 0.00003 0.00000 0.00041 0.00045 1.91060 A28 1.65054 0.00000 0.00000 0.00367 0.00369 1.65422 A29 1.61007 -0.00016 0.00000 -0.00862 -0.00860 1.60146 A30 1.88062 0.00006 0.00000 -0.00005 -0.00005 1.88057 A31 1.98640 0.00036 0.00000 0.00307 0.00303 1.98943 A32 1.88929 -0.00006 0.00000 0.00108 0.00107 1.89036 A33 1.90410 -0.00012 0.00000 -0.00138 -0.00137 1.90273 A34 2.36012 0.00024 0.00000 0.00363 0.00360 2.36372 A35 1.90790 -0.00008 0.00000 0.00264 0.00264 1.91054 A36 1.90259 -0.00017 0.00000 -0.00493 -0.00492 1.89767 A37 1.87291 -0.00007 0.00000 -0.00309 -0.00310 1.86981 A38 1.45454 0.00000 0.00000 0.00014 0.00015 1.45470 A39 1.87008 0.00006 0.00000 -0.00063 -0.00063 1.86945 D1 0.68513 -0.00027 0.00000 -0.00434 -0.00434 0.68079 D2 -2.50102 -0.00002 0.00000 0.00502 0.00502 -2.49600 D3 2.83884 -0.00021 0.00000 -0.00391 -0.00391 2.83493 D4 -0.34731 0.00003 0.00000 0.00545 0.00545 -0.34186 D5 -1.41214 -0.00026 0.00000 -0.00444 -0.00443 -1.41657 D6 1.68490 -0.00001 0.00000 0.00493 0.00493 1.68983 D7 1.22221 -0.00025 0.00000 -0.00387 -0.00388 1.21832 D8 -1.96395 -0.00001 0.00000 0.00550 0.00548 -1.95847 D9 -0.37774 -0.00003 0.00000 -0.00214 -0.00212 -0.37986 D10 -2.50264 -0.00012 0.00000 -0.00831 -0.00830 -2.51094 D11 1.75115 -0.00010 0.00000 -0.00741 -0.00740 1.74376 D12 -2.54070 0.00002 0.00000 -0.00253 -0.00252 -2.54322 D13 1.61759 -0.00007 0.00000 -0.00870 -0.00870 1.60889 D14 -0.41180 -0.00005 0.00000 -0.00780 -0.00780 -0.41960 D15 1.71516 0.00003 0.00000 -0.00221 -0.00220 1.71296 D16 -0.40974 -0.00006 0.00000 -0.00838 -0.00838 -0.41812 D17 -2.43913 -0.00004 0.00000 -0.00748 -0.00748 -2.44661 D18 -0.06843 -0.00014 0.00000 -0.00148 -0.00149 -0.06992 D19 3.10768 0.00001 0.00000 -0.00158 -0.00157 3.10611 D20 3.11913 -0.00038 0.00000 -0.01110 -0.01111 3.10802 D21 0.01205 -0.00023 0.00000 -0.01119 -0.01119 0.00086 D22 -0.79227 0.00040 0.00000 0.01098 0.01099 -0.78128 D23 1.30294 0.00005 0.00000 0.00958 0.00958 1.31253 D24 -2.90023 0.00013 0.00000 0.00958 0.00960 -2.89064 D25 2.31565 0.00027 0.00000 0.01109 0.01109 2.32675 D26 -1.87232 -0.00009 0.00000 0.00969 0.00968 -1.86263 D27 0.20769 0.00000 0.00000 0.00969 0.00970 0.21738 D28 1.01253 -0.00017 0.00000 -0.01578 -0.01576 0.99678 D29 -3.13398 -0.00020 0.00000 -0.01503 -0.01503 3.13417 D30 -1.08429 -0.00024 0.00000 -0.01708 -0.01708 -1.10136 D31 -1.08998 -0.00010 0.00000 -0.01729 -0.01726 -1.10724 D32 1.04669 -0.00013 0.00000 -0.01655 -0.01654 1.03015 D33 3.09639 -0.00017 0.00000 -0.01860 -0.01859 3.07780 D34 3.12789 0.00007 0.00000 -0.01249 -0.01246 3.11542 D35 -1.01863 0.00004 0.00000 -0.01175 -0.01174 -1.03037 D36 1.03107 0.00000 0.00000 -0.01380 -0.01378 1.01729 D37 -0.43551 -0.00002 0.00000 0.01048 0.01046 -0.42505 D38 -0.82051 -0.00004 0.00000 0.01058 0.01056 -0.80994 D39 1.67905 0.00008 0.00000 0.01586 0.01584 1.69489 D40 -2.56524 0.00002 0.00000 0.01379 0.01379 -2.55145 D41 -0.42563 -0.00007 0.00000 0.01956 0.01959 -0.40604 D42 -0.81063 -0.00009 0.00000 0.01966 0.01969 -0.79094 D43 1.68892 0.00004 0.00000 0.02494 0.02497 1.71389 D44 -2.55536 -0.00003 0.00000 0.02287 0.02291 -2.53245 D45 -2.57973 -0.00008 0.00000 0.00889 0.00889 -2.57084 D46 -2.96473 -0.00010 0.00000 0.00899 0.00899 -2.95573 D47 -0.46517 0.00003 0.00000 0.01427 0.01427 -0.45090 D48 1.57373 -0.00004 0.00000 0.01220 0.01222 1.58594 D49 1.64309 -0.00008 0.00000 0.00977 0.00977 1.65287 D50 1.25810 -0.00010 0.00000 0.00987 0.00987 1.26797 D51 -2.52554 0.00002 0.00000 0.01515 0.01515 -2.51038 D52 -0.48664 -0.00004 0.00000 0.01309 0.01309 -0.47354 Item Value Threshold Converged? Maximum Force 0.003450 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.027519 0.001800 NO RMS Displacement 0.006824 0.001200 NO Predicted change in Energy=-3.469740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598789 0.061364 0.145587 2 6 0 -0.867551 0.392570 -0.033982 3 6 0 -1.261643 1.648129 -0.114247 4 6 0 -0.250320 2.760895 0.065513 5 6 0 0.638414 2.415760 1.283126 6 6 0 1.340123 1.040383 1.116311 7 1 0 0.718323 -0.956516 0.495751 8 1 0 1.077220 0.114914 -0.829001 9 1 0 -1.563942 -0.419734 -0.126203 10 1 0 -2.292270 1.902920 -0.273781 11 1 0 0.370209 2.858272 -0.821984 12 1 0 -0.745058 3.711413 0.224029 13 1 0 1.382884 3.187959 1.440524 14 1 0 -0.001505 2.390999 2.156840 15 1 0 2.346724 1.191279 0.744374 16 1 0 1.426725 0.573773 2.089949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513967 0.000000 3 C 2.458973 1.318400 0.000000 4 C 2.831054 2.449457 1.514376 0.000000 5 C 2.615100 2.845348 2.480348 1.546464 0.000000 6 C 1.565362 2.572288 2.941567 2.567850 1.553025 7 H 1.083043 2.148405 3.328143 3.865556 3.463898 8 H 1.087008 2.119264 2.886503 3.092529 3.153970 9 H 2.232204 1.073919 2.089877 3.446558 3.857021 10 H 3.453320 2.090092 1.073574 2.240714 3.357957 11 H 2.968356 2.869265 2.151344 1.087286 2.167773 12 H 3.890364 3.331110 2.153701 1.083225 2.171266 13 H 3.473796 3.879798 3.432479 2.177245 1.084113 14 H 3.135712 3.089249 2.701414 2.138313 1.083275 15 H 2.165763 3.402255 3.737145 3.109532 2.169776 16 H 2.174530 3.131712 3.638687 3.419697 2.159934 6 7 8 9 10 6 C 0.000000 7 H 2.181590 0.000000 8 H 2.170219 1.741188 0.000000 9 H 3.479853 2.425633 2.784871 0.000000 10 H 3.983793 4.222821 3.854697 2.438640 0.000000 11 H 2.828859 4.050952 2.833006 3.869157 2.881322 12 H 3.504076 4.899477 4.167058 4.226063 2.431527 13 H 2.172332 4.302430 3.832464 4.914658 4.254048 14 H 2.169523 3.805683 3.906335 3.943820 3.375461 15 H 1.083675 2.706756 2.290352 4.318168 4.802430 16 H 1.083141 2.320578 2.975394 3.852593 4.602691 11 12 13 14 15 11 H 0.000000 12 H 1.750947 0.000000 13 H 2.500630 2.506392 0.000000 14 H 3.038077 2.456038 1.750653 0.000000 15 H 3.023070 4.022555 2.323863 2.991415 0.000000 16 H 3.848963 4.247715 2.694002 2.312277 1.743068 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 -1.172780 -0.833775 0.267485 2 6 0 0.128465 -1.442845 -0.209895 3 6 0 1.254933 -0.764142 -0.117101 4 6 0 1.226720 0.663969 0.385928 5 6 0 0.058336 1.399862 -0.310413 6 6 0 -1.301192 0.690598 -0.064412 7 1 0 -2.017776 -1.368215 -0.148855 8 1 0 -1.225691 -0.956925 1.346197 9 1 0 0.109447 -2.446579 -0.591288 10 1 0 2.192568 -1.190292 -0.420081 11 1 0 1.079841 0.685268 1.463037 12 1 0 2.162110 1.167391 0.173826 13 1 0 0.000203 2.427382 0.030357 14 1 0 0.270304 1.415719 -1.372629 15 1 0 -1.818155 1.175165 0.755525 16 1 0 -1.919740 0.809079 -0.945636 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6499814 4.5644908 2.5992269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8111828741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720178203 A.U. after 12 cycles Convg = 0.5106D-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 0.000004724 0.000136009 -0.000026774 2 6 -0.000405122 0.001566968 0.000224857 3 6 0.000437265 -0.001257550 0.000258119 4 6 0.000235343 -0.000225889 -0.000344651 5 6 -0.000121434 -0.000117616 0.000148706 6 6 -0.000102287 -0.000030866 0.000124646 7 1 -0.000032408 0.000011675 0.000113785 8 1 0.000040825 -0.000072598 -0.000012125 9 1 0.000023727 0.000144059 -0.000286971 10 1 0.000061016 -0.000065449 -0.000011201 11 1 -0.000076253 0.000070038 -0.000215318 12 1 -0.000166425 -0.000086800 0.000042979 13 1 -0.000042275 0.000009152 -0.000051371 14 1 0.000123353 -0.000055878 0.000120256 15 1 -0.000069895 0.000082244 -0.000047705 16 1 0.000089847 -0.000107499 -0.000037233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001566968 RMS 0.000326944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001581541 RMS 0.000170862 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 19 20 21 22 23 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00272 0.00159 0.01168 0.01442 0.02053 Eigenvalues --- 0.02287 0.02677 0.03527 0.04105 0.04631 Eigenvalues --- 0.05211 0.05430 0.05789 0.06836 0.07168 Eigenvalues --- 0.07557 0.08932 0.09655 0.10010 0.11500 Eigenvalues --- 0.11628 0.13845 0.14448 0.16006 0.16225 Eigenvalues --- 0.17645 0.19255 0.20194 0.25328 0.27490 Eigenvalues --- 0.28081 0.30062 0.31578 0.31584 0.31595 Eigenvalues --- 0.31607 0.31638 0.32138 0.33140 0.37232 Eigenvalues --- 0.37262 0.563411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D44 D41 D43 D50 1 0.30405 0.25055 0.24595 0.24361 0.22960 D46 D38 D52 D49 D51 1 0.21971 0.21608 0.17609 0.17150 0.16916 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04200 -0.00157 0.00005 -0.00272 2 R2 0.04082 -0.01565 -0.00020 0.00159 3 R3 -0.06977 0.00217 -0.00005 0.01168 4 R4 -0.00120 0.00129 0.00007 0.01442 5 R5 0.07317 -0.02007 0.00007 0.02053 6 R6 -0.00997 -0.02937 -0.00001 0.02287 7 R7 -0.00383 -0.00274 -0.00009 0.02677 8 R8 -0.00357 -0.01145 0.00007 0.03527 9 R9 -0.00381 -0.00119 -0.00016 0.04105 10 R10 -0.07448 0.01173 0.00000 0.04631 11 R11 -0.00122 0.00287 -0.00015 0.05211 12 R12 0.00127 0.00115 0.00008 0.05430 13 R13 0.02686 0.00611 -0.00002 0.05789 14 R14 0.11316 -0.01463 0.00008 0.06836 15 R15 -0.00100 -0.00181 -0.00022 0.07168 16 R16 -0.00094 0.00086 0.00002 0.07557 17 R17 0.14577 -0.02065 0.00026 0.08932 18 R18 -0.00097 -0.00176 0.00019 0.09655 19 R19 0.02617 0.00148 -0.00017 0.10010 20 A1 -0.05841 -0.01362 0.00008 0.11500 21 A2 -0.05609 0.00513 0.00001 0.11628 22 A3 0.03400 0.00552 -0.00011 0.13845 23 A4 0.07987 -0.07847 0.00014 0.14448 24 A5 0.11643 -0.00608 0.00009 0.16006 25 A6 0.01508 0.00666 0.00002 0.16225 26 A7 -0.05149 0.00367 0.00003 0.17645 27 A8 0.06384 0.01472 0.00012 0.19255 28 A9 -0.09607 0.05931 0.00015 0.20194 29 A10 0.04861 0.00067 0.00011 0.25328 30 A11 -0.02168 0.00605 -0.00027 0.27490 31 A12 -0.02574 -0.00735 -0.00020 0.28081 32 A13 0.00087 0.00150 0.00024 0.30062 33 A14 -0.00289 -0.00073 -0.00005 0.31578 34 A15 0.00189 0.00005 -0.00006 0.31584 35 A16 0.00456 0.00958 0.00000 0.31595 36 A17 0.00342 -0.00109 -0.00007 0.31607 37 A18 -0.01029 -0.02323 -0.00002 0.31638 38 A19 -0.18982 0.02938 -0.00022 0.32138 39 A20 0.12999 -0.01887 -0.00001 0.33140 40 A21 0.05981 0.00459 0.00004 0.37232 41 A22 0.02911 0.02372 0.00015 0.37262 42 A23 0.05795 -0.01575 -0.00159 0.56341 43 A24 0.01151 0.00112 0.000001000.00000 44 A25 -0.00995 0.02745 0.000001000.00000 45 A26 -0.04589 0.00032 0.000001000.00000 46 A27 0.05786 -0.00422 0.000001000.00000 47 A28 0.06673 0.02529 0.000001000.00000 48 A29 0.00571 -0.05174 0.000001000.00000 49 A30 -0.11455 -0.00624 0.000001000.00000 50 A31 0.02768 -0.00330 0.000001000.00000 51 A32 -0.03201 -0.00289 0.000001000.00000 52 A33 0.01291 -0.00528 0.000001000.00000 53 A34 -0.02236 0.04638 0.000001000.00000 54 A35 0.02317 0.00495 0.000001000.00000 55 A36 0.19467 0.00602 0.000001000.00000 56 A37 -0.02137 -0.06689 0.000001000.00000 57 A38 0.01182 0.01508 0.000001000.00000 58 A39 -0.24714 0.00064 0.000001000.00000 59 D1 -0.07663 0.05963 0.000001000.00000 60 D2 -0.03932 0.03954 0.000001000.00000 61 D3 -0.00943 0.04558 0.000001000.00000 62 D4 0.02788 0.02549 0.000001000.00000 63 D5 -0.08234 0.05600 0.000001000.00000 64 D6 -0.04503 0.03591 0.000001000.00000 65 D7 -0.08877 0.05695 0.000001000.00000 66 D8 -0.05146 0.03685 0.000001000.00000 67 D9 -0.00314 -0.14318 0.000001000.00000 68 D10 -0.02794 -0.14521 0.000001000.00000 69 D11 0.27596 -0.14155 0.000001000.00000 70 D12 0.02370 -0.13548 0.000001000.00000 71 D13 -0.00111 -0.13750 0.000001000.00000 72 D14 0.30280 -0.13384 0.000001000.00000 73 D15 0.01310 -0.14027 0.000001000.00000 74 D16 -0.01171 -0.14229 0.000001000.00000 75 D17 0.29220 -0.13863 0.000001000.00000 76 D18 0.07300 0.02187 0.000001000.00000 77 D19 0.07765 -0.00629 0.000001000.00000 78 D20 0.03432 0.04233 0.000001000.00000 79 D21 0.03898 0.01418 0.000001000.00000 80 D22 -0.03398 -0.00809 0.000001000.00000 81 D23 -0.26121 0.03314 0.000001000.00000 82 D24 -0.19095 0.02327 0.000001000.00000 83 D25 -0.03861 0.01934 0.000001000.00000 84 D26 -0.26584 0.06057 0.000001000.00000 85 D27 -0.19558 0.05069 0.000001000.00000 86 D28 -0.04660 -0.08605 0.000001000.00000 87 D29 -0.04383 -0.08031 0.000001000.00000 88 D30 -0.14282 -0.09578 0.000001000.00000 89 D31 0.05898 -0.10796 0.000001000.00000 90 D32 0.06174 -0.10223 0.000001000.00000 91 D33 -0.03724 -0.11769 0.000001000.00000 92 D34 0.02285 -0.12001 0.000001000.00000 93 D35 0.02561 -0.11428 0.000001000.00000 94 D36 -0.07337 -0.12974 0.000001000.00000 95 D37 0.06229 0.15798 0.000001000.00000 96 D38 0.10231 0.21608 0.000001000.00000 97 D39 0.05704 0.15564 0.000001000.00000 98 D40 -0.11593 0.16258 0.000001000.00000 99 D41 0.04406 0.24595 0.000001000.00000 100 D42 0.08408 0.30405 0.000001000.00000 101 D43 0.03881 0.24361 0.000001000.00000 102 D44 -0.13416 0.25055 0.000001000.00000 103 D45 0.00090 0.16161 0.000001000.00000 104 D46 0.04091 0.21971 0.000001000.00000 105 D47 -0.00436 0.15927 0.000001000.00000 106 D48 -0.17733 0.16620 0.000001000.00000 107 D49 0.13287 0.17150 0.000001000.00000 108 D50 0.17288 0.22960 0.000001000.00000 109 D51 0.12761 0.16916 0.000001000.00000 110 D52 -0.04536 0.17609 0.000001000.00000 RFO step: Lambda0=1.076935424D-06 Lambda=-3.63201140D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01226120 RMS(Int)= 0.00011465 Iteration 2 RMS(Cart)= 0.00010451 RMS(Int)= 0.00004046 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86098 0.00002 0.00000 -0.00035 -0.00035 2.86063 R2 2.95811 -0.00013 0.00000 -0.00104 -0.00109 2.95701 R3 2.04665 0.00012 0.00000 0.00040 0.00049 2.04714 R4 2.05415 0.00003 0.00000 0.00011 0.00011 2.05425 R5 4.10927 -0.00002 0.00000 -0.00231 -0.00235 4.10691 R6 2.49142 -0.00158 0.00000 -0.00482 -0.00479 2.48662 R7 2.02941 -0.00010 0.00000 -0.00012 -0.00012 2.02929 R8 2.86176 -0.00024 0.00000 -0.00187 -0.00183 2.85992 R9 2.02876 -0.00007 0.00000 -0.00008 -0.00008 2.02868 R10 2.92239 0.00010 0.00000 0.00020 0.00018 2.92258 R11 2.05467 0.00014 0.00000 0.00033 0.00033 2.05501 R12 2.04700 0.00000 0.00000 0.00038 0.00041 2.04741 R13 2.93479 -0.00020 0.00000 -0.00044 -0.00047 2.93432 R14 4.10310 0.00005 0.00000 -0.00329 -0.00329 4.09981 R15 2.04868 -0.00003 0.00000 -0.00005 -0.00005 2.04863 R16 2.04709 0.00003 0.00000 0.00013 0.00013 2.04723 R17 4.12261 -0.00008 0.00000 -0.00196 -0.00199 4.12062 R18 2.04785 -0.00004 0.00000 -0.00022 -0.00022 2.04763 R19 2.04684 0.00003 0.00000 0.00007 0.00013 2.04697 A1 1.97732 -0.00003 0.00000 0.00249 0.00241 1.97973 A2 1.92927 0.00007 0.00000 -0.00218 -0.00212 1.92715 A3 1.88512 -0.00004 0.00000 -0.00023 -0.00023 1.88489 A4 2.00785 0.00002 0.00000 0.01187 0.01181 2.01966 A5 1.91243 -0.00003 0.00000 -0.00096 -0.00100 1.91144 A6 1.89309 0.00004 0.00000 0.00170 0.00174 1.89483 A7 1.86252 0.00000 0.00000 -0.00092 -0.00091 1.86161 A8 1.46092 -0.00004 0.00000 -0.00552 -0.00548 1.45545 A9 2.24272 0.00001 0.00000 -0.00659 -0.00664 2.23608 A10 2.10026 0.00020 0.00000 0.00571 0.00563 2.10590 A11 2.06323 0.00001 0.00000 -0.00272 -0.00270 2.06053 A12 2.11914 -0.00021 0.00000 -0.00326 -0.00324 2.11590 A13 2.08625 0.00011 0.00000 0.00419 0.00415 2.09040 A14 2.12002 -0.00011 0.00000 -0.00219 -0.00219 2.11783 A15 2.07641 0.00000 0.00000 -0.00177 -0.00176 2.07465 A16 1.88941 -0.00008 0.00000 0.00345 0.00338 1.89279 A17 1.92842 -0.00002 0.00000 0.00001 0.00002 1.92844 A18 1.93600 -0.00006 0.00000 -0.00558 -0.00552 1.93048 A19 1.91206 0.00021 0.00000 0.00453 0.00454 1.91660 A20 1.92100 -0.00003 0.00000 -0.00274 -0.00274 1.91826 A21 1.87708 -0.00002 0.00000 0.00037 0.00035 1.87743 A22 1.95276 -0.00010 0.00000 0.00389 0.00384 1.95660 A23 1.92836 -0.00002 0.00000 -0.00247 -0.00247 1.92588 A24 1.87618 0.00011 0.00000 0.00147 0.00147 1.87765 A25 2.44024 -0.00011 0.00000 0.00462 0.00446 2.44470 A26 1.91360 0.00007 0.00000 -0.00144 -0.00143 1.91217 A27 1.91060 -0.00004 0.00000 -0.00062 -0.00058 1.91002 A28 1.65422 0.00002 0.00000 0.00447 0.00452 1.65875 A29 1.60146 0.00009 0.00000 -0.00730 -0.00725 1.59421 A30 1.88057 -0.00003 0.00000 -0.00094 -0.00095 1.87962 A31 1.98943 -0.00018 0.00000 0.00260 0.00256 1.99199 A32 1.89036 0.00002 0.00000 0.00023 0.00026 1.89062 A33 1.90273 0.00006 0.00000 -0.00104 -0.00107 1.90166 A34 2.36372 -0.00015 0.00000 -0.00445 -0.00459 2.35913 A35 1.91054 0.00007 0.00000 -0.00162 -0.00159 1.90895 A36 1.89767 0.00006 0.00000 0.00037 0.00039 1.89807 A37 1.86981 0.00004 0.00000 0.01000 0.01004 1.87985 A38 1.45470 0.00000 0.00000 -0.00560 -0.00557 1.44913 A39 1.86945 -0.00003 0.00000 -0.00074 -0.00075 1.86871 D1 0.68079 0.00006 0.00000 -0.01952 -0.01952 0.66127 D2 -2.49600 -0.00005 0.00000 -0.02835 -0.02834 -2.52433 D3 2.83493 0.00005 0.00000 -0.02063 -0.02069 2.81424 D4 -0.34186 -0.00006 0.00000 -0.02946 -0.02950 -0.37137 D5 -1.41657 0.00006 0.00000 -0.02306 -0.02307 -1.43964 D6 1.68983 -0.00005 0.00000 -0.03189 -0.03188 1.65794 D7 1.21832 0.00005 0.00000 -0.01781 -0.01788 1.20045 D8 -1.95847 -0.00006 0.00000 -0.02664 -0.02669 -1.98516 D9 -0.37986 0.00011 0.00000 0.01928 0.01930 -0.36056 D10 -2.51094 0.00012 0.00000 0.01945 0.01944 -2.49150 D11 1.74376 0.00011 0.00000 0.02076 0.02076 1.76452 D12 -2.54322 0.00006 0.00000 0.02107 0.02110 -2.52212 D13 1.60889 0.00007 0.00000 0.02124 0.02124 1.63013 D14 -0.41960 0.00007 0.00000 0.02254 0.02256 -0.39704 D15 1.71296 0.00006 0.00000 0.02174 0.02175 1.73471 D16 -0.41812 0.00007 0.00000 0.02191 0.02189 -0.39623 D17 -2.44661 0.00006 0.00000 0.02321 0.02321 -2.42340 D18 -0.06992 0.00007 0.00000 0.00298 0.00296 -0.06696 D19 3.10611 -0.00001 0.00000 -0.00466 -0.00465 3.10145 D20 3.10802 0.00018 0.00000 0.01208 0.01203 3.12005 D21 0.00086 0.00010 0.00000 0.00444 0.00442 0.00528 D22 -0.78128 -0.00013 0.00000 0.01285 0.01288 -0.76840 D23 1.31253 0.00006 0.00000 0.02055 0.02056 1.33309 D24 -2.89064 -0.00001 0.00000 0.01743 0.01748 -2.87316 D25 2.32675 -0.00006 0.00000 0.02029 0.02029 2.34704 D26 -1.86263 0.00013 0.00000 0.02799 0.02797 -1.83467 D27 0.21738 0.00006 0.00000 0.02487 0.02489 0.24227 D28 0.99678 0.00005 0.00000 -0.01224 -0.01221 0.98457 D29 3.13417 0.00006 0.00000 -0.01314 -0.01313 3.12104 D30 -1.10136 0.00008 0.00000 -0.01476 -0.01477 -1.11613 D31 -1.10724 0.00000 0.00000 -0.01704 -0.01701 -1.12426 D32 1.03015 0.00001 0.00000 -0.01794 -0.01794 1.01221 D33 3.07780 0.00004 0.00000 -0.01956 -0.01957 3.05823 D34 3.11542 -0.00008 0.00000 -0.01858 -0.01853 3.09689 D35 -1.03037 -0.00008 0.00000 -0.01948 -0.01946 -1.04982 D36 1.01729 -0.00005 0.00000 -0.02111 -0.02109 0.99619 D37 -0.42505 0.00000 0.00000 -0.00411 -0.00417 -0.42921 D38 -0.80994 -0.00001 0.00000 -0.01520 -0.01515 -0.82509 D39 1.69489 -0.00005 0.00000 -0.00322 -0.00326 1.69163 D40 -2.55145 0.00000 0.00000 -0.00480 -0.00481 -2.55627 D41 -0.40604 0.00006 0.00000 0.00953 0.00953 -0.39652 D42 -0.79094 0.00005 0.00000 -0.00156 -0.00146 -0.79240 D43 1.71389 0.00001 0.00000 0.01042 0.01044 1.72433 D44 -2.53245 0.00005 0.00000 0.00884 0.00888 -2.52357 D45 -2.57084 0.00004 0.00000 -0.00259 -0.00262 -2.57346 D46 -2.95573 0.00003 0.00000 -0.01369 -0.01361 -2.96934 D47 -0.45090 0.00000 0.00000 -0.00170 -0.00171 -0.45261 D48 1.58594 0.00004 0.00000 -0.00328 -0.00327 1.58267 D49 1.65287 0.00005 0.00000 -0.00023 -0.00029 1.65258 D50 1.26797 0.00004 0.00000 -0.01133 -0.01127 1.25670 D51 -2.51038 0.00001 0.00000 0.00065 0.00062 -2.50976 D52 -0.47354 0.00005 0.00000 -0.00093 -0.00094 -0.47448 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.050163 0.001800 NO RMS Displacement 0.012249 0.001200 NO Predicted change in Energy=-1.797694D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596856 0.055752 0.153485 2 6 0 -0.865770 0.395069 -0.039179 3 6 0 -1.259085 1.648286 -0.118234 4 6 0 -0.254734 2.764461 0.071052 5 6 0 0.641796 2.415977 1.282102 6 6 0 1.342866 1.040765 1.113572 7 1 0 0.704544 -0.957969 0.519975 8 1 0 1.080209 0.088369 -0.819662 9 1 0 -1.561888 -0.415039 -0.150130 10 1 0 -2.288073 1.900753 -0.291195 11 1 0 0.357956 2.880404 -0.819869 12 1 0 -0.760197 3.706801 0.245267 13 1 0 1.388052 3.187705 1.433047 14 1 0 0.009471 2.392893 2.161459 15 1 0 2.346018 1.192894 0.733254 16 1 0 1.439101 0.577257 2.087863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513781 0.000000 3 C 2.460592 1.315864 0.000000 4 C 2.840617 2.449395 1.513406 0.000000 5 C 2.616573 2.846507 2.482667 1.546560 0.000000 6 C 1.564784 2.573681 2.942206 2.571051 1.552774 7 H 1.083301 2.146917 3.325013 3.870172 3.459520 8 H 1.087064 2.118974 2.897868 3.120403 3.166603 9 H 2.230248 1.073856 2.085670 3.444822 3.862922 10 H 3.453199 2.086514 1.073532 2.238679 3.365241 11 H 2.997190 2.878172 2.150635 1.087462 2.171299 12 H 3.896175 3.325601 2.149071 1.083443 2.169525 13 H 3.474536 3.878915 3.432728 2.175526 1.084088 14 H 3.136752 3.098412 2.713057 2.139549 1.083346 15 H 2.165362 3.398347 3.732182 3.110024 2.168303 16 H 2.173284 3.141645 3.646117 3.423516 2.160054 6 7 8 9 10 6 C 0.000000 7 H 2.180539 0.000000 8 H 2.171046 1.740854 0.000000 9 H 3.486246 2.424980 2.771709 0.000000 10 H 3.987063 4.217350 3.861261 2.431077 0.000000 11 H 2.844734 4.080246 2.883940 3.872248 2.870660 12 H 3.504936 4.897041 4.196930 4.217655 2.425697 13 H 2.171049 4.299709 3.843872 4.918167 4.259478 14 H 2.168931 3.795507 3.917193 3.961957 3.396531 15 H 1.083558 2.714063 2.287750 4.317123 4.798475 16 H 1.083210 2.314037 2.970104 3.872880 4.615559 11 12 13 14 15 11 H 0.000000 12 H 1.751489 0.000000 13 H 2.496230 2.509036 0.000000 14 H 3.040959 2.447558 1.750085 0.000000 15 H 3.035173 4.025721 2.320922 2.989853 0.000000 16 H 3.863711 4.245717 2.691807 2.312097 1.742547 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 -1.202700 -0.798147 0.259172 2 6 0 0.083977 -1.445833 -0.206120 3 6 0 1.229258 -0.804320 -0.115070 4 6 0 1.252158 0.626110 0.378636 5 6 0 0.100982 1.398850 -0.306576 6 6 0 -1.279251 0.732154 -0.058426 7 1 0 -2.057851 -1.301261 -0.175725 8 1 0 -1.276206 -0.932374 1.335410 9 1 0 0.038278 -2.454439 -0.571898 10 1 0 2.152971 -1.266477 -0.407708 11 1 0 1.126277 0.658249 1.458309 12 1 0 2.200889 1.094716 0.145900 13 1 0 0.076182 2.425144 0.041783 14 1 0 0.306563 1.416998 -1.370082 15 1 0 -1.774174 1.227373 0.768561 16 1 0 -1.899472 0.879183 -0.934242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6469819 4.5647984 2.5913282 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.7538993551 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720185377 A.U. after 11 cycles Convg = 0.2217D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000104493 -0.000217616 0.000031186 2 6 0.000364658 -0.001411997 -0.000138550 3 6 -0.000417219 0.001184787 -0.000211943 4 6 -0.000180672 0.000167584 0.000273895 5 6 -0.000054444 0.000084644 0.000042153 6 6 0.000187581 0.000058070 -0.000150930 7 1 -0.000059777 0.000083142 0.000004064 8 1 0.000018455 0.000001021 0.000031053 9 1 -0.000002650 -0.000129310 0.000139972 10 1 -0.000034675 0.000041935 0.000030073 11 1 0.000065915 -0.000080570 0.000133209 12 1 0.000283194 0.000153789 -0.000109891 13 1 -0.000026234 0.000031704 0.000111766 14 1 -0.000118167 -0.000080599 -0.000092078 15 1 0.000010405 0.000018704 -0.000085383 16 1 0.000068123 0.000094712 -0.000008598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001411997 RMS 0.000299232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001430239 RMS 0.000153417 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 19 20 21 22 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00044 0.00231 0.01168 0.01463 0.02050 Eigenvalues --- 0.02282 0.02679 0.03519 0.04106 0.04625 Eigenvalues --- 0.05201 0.05411 0.05792 0.06840 0.07182 Eigenvalues --- 0.07547 0.08988 0.09696 0.10038 0.11512 Eigenvalues --- 0.11651 0.13898 0.14483 0.16007 0.16228 Eigenvalues --- 0.17632 0.19296 0.20204 0.25342 0.27509 Eigenvalues --- 0.28080 0.30036 0.31579 0.31585 0.31595 Eigenvalues --- 0.31608 0.31638 0.32167 0.33146 0.37232 Eigenvalues --- 0.37265 0.570831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D38 D46 D50 D17 1 0.25072 0.23252 0.22893 0.22798 -0.19875 D16 D15 D11 D14 D10 1 -0.19620 -0.19449 -0.19388 -0.19316 -0.19133 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04139 -0.00038 -0.00013 -0.00044 2 R2 0.04116 -0.00635 -0.00015 0.00231 3 R3 -0.06966 -0.00079 -0.00002 0.01168 4 R4 -0.00120 0.00056 -0.00002 0.01463 5 R5 0.07279 -0.00459 -0.00004 0.02050 6 R6 -0.00995 0.00074 0.00000 0.02282 7 R7 -0.00383 -0.00113 0.00006 0.02679 8 R8 -0.00305 -0.00029 -0.00003 0.03519 9 R9 -0.00381 -0.00044 0.00012 0.04106 10 R10 -0.07498 0.00604 0.00001 0.04625 11 R11 -0.00123 0.00043 0.00012 0.05201 12 R12 0.00211 -0.00057 -0.00010 0.05411 13 R13 0.02708 0.00771 0.00001 0.05792 14 R14 0.11368 -0.00090 -0.00010 0.06840 15 R15 -0.00099 -0.00100 0.00020 0.07182 16 R16 -0.00094 0.00001 0.00000 0.07547 17 R17 0.14567 -0.00713 -0.00017 0.08988 18 R18 -0.00096 -0.00028 0.00013 0.09696 19 R19 0.02719 0.00016 0.00008 0.10038 20 A1 -0.05809 -0.01821 -0.00001 0.11512 21 A2 -0.05734 0.00985 -0.00001 0.11651 22 A3 0.03379 0.00629 0.00007 0.13898 23 A4 0.07962 -0.10698 -0.00010 0.14483 24 A5 0.11600 -0.00068 -0.00010 0.16007 25 A6 0.01583 -0.00172 -0.00001 0.16228 26 A7 -0.05074 0.00580 -0.00001 0.17632 27 A8 0.06588 0.03226 -0.00009 0.19296 28 A9 -0.09702 0.07302 -0.00020 0.20204 29 A10 0.04766 -0.02158 -0.00012 0.25342 30 A11 -0.02085 0.01414 0.00024 0.27509 31 A12 -0.02528 0.00780 0.00010 0.28080 32 A13 0.00083 -0.01434 -0.00028 0.30036 33 A14 -0.00253 0.00760 0.00004 0.31579 34 A15 0.00157 0.00669 0.00005 0.31585 35 A16 0.00445 -0.00291 0.00003 0.31595 36 A17 0.00403 -0.00185 0.00004 0.31608 37 A18 -0.00996 0.00511 0.00000 0.31638 38 A19 -0.18949 0.00205 0.00022 0.32167 39 A20 0.12994 -0.00424 -0.00002 0.33146 40 A21 0.05995 0.00185 -0.00002 0.37232 41 A22 0.02917 0.00523 -0.00010 0.37265 42 A23 0.05825 -0.00298 0.00145 0.57083 43 A24 0.01107 -0.00554 0.000001000.00000 44 A25 -0.00929 0.00526 0.000001000.00000 45 A26 -0.04612 0.00536 0.000001000.00000 46 A27 0.05771 -0.00139 0.000001000.00000 47 A28 0.06584 0.00302 0.000001000.00000 48 A29 0.00621 -0.01396 0.000001000.00000 49 A30 -0.11466 -0.00114 0.000001000.00000 50 A31 0.02686 -0.01034 0.000001000.00000 51 A32 -0.03149 -0.00326 0.000001000.00000 52 A33 0.01189 0.00064 0.000001000.00000 53 A34 -0.02226 0.05749 0.000001000.00000 54 A35 0.02327 0.00860 0.000001000.00000 55 A36 0.19520 0.00179 0.000001000.00000 56 A37 -0.02185 -0.09171 0.000001000.00000 57 A38 0.01388 0.03317 0.000001000.00000 58 A39 -0.24697 0.00336 0.000001000.00000 59 D1 -0.07521 0.11826 0.000001000.00000 60 D2 -0.03687 0.12778 0.000001000.00000 61 D3 -0.00924 0.11160 0.000001000.00000 62 D4 0.02910 0.12111 0.000001000.00000 63 D5 -0.08192 0.12755 0.000001000.00000 64 D6 -0.04358 0.13707 0.000001000.00000 65 D7 -0.08958 0.11078 0.000001000.00000 66 D8 -0.05124 0.12029 0.000001000.00000 67 D9 -0.00448 -0.18962 0.000001000.00000 68 D10 -0.02924 -0.19133 0.000001000.00000 69 D11 0.27448 -0.19388 0.000001000.00000 70 D12 0.02390 -0.18890 0.000001000.00000 71 D13 -0.00086 -0.19061 0.000001000.00000 72 D14 0.30287 -0.19316 0.000001000.00000 73 D15 0.01211 -0.19449 0.000001000.00000 74 D16 -0.01265 -0.19620 0.000001000.00000 75 D17 0.29107 -0.19875 0.000001000.00000 76 D18 0.07303 0.00967 0.000001000.00000 77 D19 0.07870 0.01177 0.000001000.00000 78 D20 0.03327 -0.00028 0.000001000.00000 79 D21 0.03894 0.00182 0.000001000.00000 80 D22 -0.03385 -0.05583 0.000001000.00000 81 D23 -0.26122 -0.05626 0.000001000.00000 82 D24 -0.19045 -0.05189 0.000001000.00000 83 D25 -0.03944 -0.05785 0.000001000.00000 84 D26 -0.26681 -0.05828 0.000001000.00000 85 D27 -0.19605 -0.05391 0.000001000.00000 86 D28 -0.04626 -0.02641 0.000001000.00000 87 D29 -0.04344 -0.01801 0.000001000.00000 88 D30 -0.14259 -0.02422 0.000001000.00000 89 D31 0.06041 -0.02359 0.000001000.00000 90 D32 0.06323 -0.01520 0.000001000.00000 91 D33 -0.03591 -0.02140 0.000001000.00000 92 D34 0.02322 -0.02454 0.000001000.00000 93 D35 0.02603 -0.01614 0.000001000.00000 94 D36 -0.07311 -0.02235 0.000001000.00000 95 D37 0.06220 0.14664 0.000001000.00000 96 D38 0.10373 0.23252 0.000001000.00000 97 D39 0.05717 0.14170 0.000001000.00000 98 D40 -0.11552 0.15151 0.000001000.00000 99 D41 0.04245 0.16484 0.000001000.00000 100 D42 0.08398 0.25072 0.000001000.00000 101 D43 0.03742 0.15989 0.000001000.00000 102 D44 -0.13528 0.16970 0.000001000.00000 103 D45 0.00061 0.14305 0.000001000.00000 104 D46 0.04214 0.22893 0.000001000.00000 105 D47 -0.00441 0.13810 0.000001000.00000 106 D48 -0.17711 0.14791 0.000001000.00000 107 D49 0.13278 0.14210 0.000001000.00000 108 D50 0.17431 0.22798 0.000001000.00000 109 D51 0.12775 0.13716 0.000001000.00000 110 D52 -0.04495 0.14697 0.000001000.00000 RFO step: Lambda0=3.748279773D-05 Lambda=-1.66080404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02360142 RMS(Int)= 0.00052733 Iteration 2 RMS(Cart)= 0.00044401 RMS(Int)= 0.00023562 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00023562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86063 -0.00005 0.00000 0.00012 0.00003 2.86066 R2 2.95701 0.00016 0.00000 -0.00081 -0.00118 2.95583 R3 2.04714 -0.00017 0.00000 -0.00056 0.00006 2.04720 R4 2.05425 -0.00002 0.00000 0.00009 0.00009 2.05434 R5 4.10691 0.00002 0.00000 0.00044 0.00011 4.10702 R6 2.48662 0.00143 0.00000 0.00227 0.00241 2.48903 R7 2.02929 0.00008 0.00000 -0.00027 -0.00027 2.02903 R8 2.85992 0.00021 0.00000 0.00076 0.00100 2.86092 R9 2.02868 0.00004 0.00000 -0.00014 -0.00014 2.02854 R10 2.92258 -0.00006 0.00000 0.00160 0.00169 2.92427 R11 2.05501 -0.00008 0.00000 0.00003 0.00003 2.05504 R12 2.04741 0.00001 0.00000 -0.00038 -0.00033 2.04708 R13 2.93432 0.00018 0.00000 0.00202 0.00186 2.93618 R14 4.09981 -0.00004 0.00000 0.00212 0.00219 4.10200 R15 2.04863 0.00002 0.00000 -0.00024 -0.00024 2.04839 R16 2.04723 0.00000 0.00000 -0.00005 -0.00005 2.04718 R17 4.12062 0.00005 0.00000 -0.00060 -0.00078 4.11984 R18 2.04763 0.00004 0.00000 0.00006 0.00006 2.04769 R19 2.04697 -0.00004 0.00000 -0.00006 0.00039 2.04736 A1 1.97973 0.00005 0.00000 -0.00570 -0.00617 1.97355 A2 1.92715 -0.00008 0.00000 0.00355 0.00383 1.93098 A3 1.88489 0.00003 0.00000 0.00169 0.00174 1.88663 A4 2.01966 0.00002 0.00000 -0.03213 -0.03251 1.98715 A5 1.91144 0.00002 0.00000 0.00038 0.00015 1.91159 A6 1.89483 -0.00004 0.00000 -0.00145 -0.00118 1.89365 A7 1.86161 0.00001 0.00000 0.00192 0.00203 1.86364 A8 1.45545 0.00003 0.00000 0.01073 0.01099 1.46644 A9 2.23608 -0.00004 0.00000 0.02108 0.02085 2.25693 A10 2.10590 -0.00020 0.00000 -0.00841 -0.00879 2.09711 A11 2.06053 0.00000 0.00000 0.00502 0.00519 2.06572 A12 2.11590 0.00020 0.00000 0.00363 0.00382 2.11972 A13 2.09040 -0.00009 0.00000 -0.00608 -0.00617 2.08423 A14 2.11783 0.00008 0.00000 0.00313 0.00317 2.12100 A15 2.07465 0.00001 0.00000 0.00284 0.00287 2.07752 A16 1.89279 0.00007 0.00000 -0.00290 -0.00308 1.88971 A17 1.92844 0.00001 0.00000 -0.00063 -0.00057 1.92787 A18 1.93048 0.00006 0.00000 0.00431 0.00442 1.93490 A19 1.91660 -0.00016 0.00000 -0.00170 -0.00168 1.91492 A20 1.91826 0.00000 0.00000 0.00072 0.00069 1.91895 A21 1.87743 0.00000 0.00000 0.00023 0.00023 1.87766 A22 1.95660 0.00006 0.00000 -0.00141 -0.00185 1.95475 A23 1.92588 0.00000 0.00000 0.00057 0.00071 1.92659 A24 1.87765 -0.00005 0.00000 -0.00159 -0.00151 1.87614 A25 2.44470 0.00007 0.00000 -0.00174 -0.00218 2.44252 A26 1.91217 -0.00002 0.00000 0.00231 0.00246 1.91463 A27 1.91002 -0.00001 0.00000 -0.00022 -0.00005 1.90997 A28 1.65875 -0.00005 0.00000 -0.00241 -0.00228 1.65647 A29 1.59421 -0.00001 0.00000 0.00192 0.00200 1.59622 A30 1.87962 0.00002 0.00000 0.00031 0.00024 1.87985 A31 1.99199 0.00016 0.00000 -0.00423 -0.00440 1.98759 A32 1.89062 -0.00001 0.00000 -0.00105 -0.00085 1.88977 A33 1.90166 -0.00006 0.00000 0.00086 0.00062 1.90228 A34 2.35913 0.00012 0.00000 0.01617 0.01540 2.37454 A35 1.90895 -0.00009 0.00000 0.00268 0.00283 1.91178 A36 1.89807 -0.00004 0.00000 0.00069 0.00080 1.89887 A37 1.87985 -0.00001 0.00000 -0.02750 -0.02726 1.85259 A38 1.44913 -0.00001 0.00000 0.01109 0.01131 1.46044 A39 1.86871 0.00003 0.00000 0.00138 0.00133 1.87004 D1 0.66127 -0.00007 0.00000 0.04001 0.04002 0.70129 D2 -2.52433 0.00001 0.00000 0.04608 0.04622 -2.47812 D3 2.81424 -0.00006 0.00000 0.03905 0.03862 2.85286 D4 -0.37137 0.00002 0.00000 0.04512 0.04482 -0.32655 D5 -1.43964 -0.00007 0.00000 0.04426 0.04418 -1.39546 D6 1.65794 0.00001 0.00000 0.05033 0.05038 1.70832 D7 1.20045 -0.00006 0.00000 0.03728 0.03678 1.23722 D8 -1.98516 0.00002 0.00000 0.04335 0.04297 -1.94218 D9 -0.36056 -0.00006 0.00000 -0.05646 -0.05633 -0.41689 D10 -2.49150 -0.00005 0.00000 -0.05629 -0.05639 -2.54789 D11 1.76452 -0.00005 0.00000 -0.05782 -0.05783 1.70668 D12 -2.52212 -0.00002 0.00000 -0.05729 -0.05701 -2.57913 D13 1.63013 -0.00001 0.00000 -0.05712 -0.05707 1.57305 D14 -0.39704 0.00000 0.00000 -0.05865 -0.05852 -0.45556 D15 1.73471 -0.00002 0.00000 -0.05898 -0.05887 1.67584 D16 -0.39623 -0.00001 0.00000 -0.05881 -0.05893 -0.45516 D17 -2.42340 -0.00001 0.00000 -0.06034 -0.06037 -2.48377 D18 -0.06696 -0.00006 0.00000 0.00081 0.00061 -0.06635 D19 3.10145 0.00001 0.00000 0.00558 0.00558 3.10704 D20 3.12005 -0.00013 0.00000 -0.00547 -0.00581 3.11425 D21 0.00528 -0.00006 0.00000 -0.00070 -0.00083 0.00445 D22 -0.76840 0.00011 0.00000 -0.02189 -0.02176 -0.79015 D23 1.33309 -0.00003 0.00000 -0.02618 -0.02608 1.30701 D24 -2.87316 0.00002 0.00000 -0.02355 -0.02334 -2.89650 D25 2.34704 0.00004 0.00000 -0.02653 -0.02660 2.32044 D26 -1.83467 -0.00010 0.00000 -0.03083 -0.03092 -1.86559 D27 0.24227 -0.00005 0.00000 -0.02820 -0.02818 0.21409 D28 0.98457 -0.00003 0.00000 0.00210 0.00213 0.98669 D29 3.12104 -0.00002 0.00000 0.00450 0.00450 3.12554 D30 -1.11613 -0.00002 0.00000 0.00426 0.00429 -1.11184 D31 -1.12426 0.00001 0.00000 0.00569 0.00571 -1.11854 D32 1.01221 0.00002 0.00000 0.00809 0.00809 1.02030 D33 3.05823 0.00001 0.00000 0.00785 0.00788 3.06611 D34 3.09689 0.00010 0.00000 0.00600 0.00604 3.10293 D35 -1.04982 0.00011 0.00000 0.00840 0.00841 -1.04141 D36 0.99619 0.00010 0.00000 0.00816 0.00820 1.00440 D37 -0.42921 -0.00004 0.00000 0.03676 0.03643 -0.39278 D38 -0.82509 -0.00003 0.00000 0.06364 0.06419 -0.76090 D39 1.69163 -0.00001 0.00000 0.03448 0.03440 1.72603 D40 -2.55627 -0.00003 0.00000 0.03801 0.03802 -2.51825 D41 -0.39652 -0.00010 0.00000 0.03227 0.03191 -0.36460 D42 -0.79240 -0.00010 0.00000 0.05916 0.05968 -0.73272 D43 1.72433 -0.00007 0.00000 0.02999 0.02988 1.75422 D44 -2.52357 -0.00010 0.00000 0.03352 0.03351 -2.49006 D45 -2.57346 -0.00006 0.00000 0.03534 0.03504 -2.53842 D46 -2.96934 -0.00005 0.00000 0.06223 0.06281 -2.90653 D47 -0.45261 -0.00003 0.00000 0.03307 0.03301 -0.41960 D48 1.58267 -0.00006 0.00000 0.03660 0.03663 1.61931 D49 1.65258 -0.00006 0.00000 0.03374 0.03334 1.68592 D50 1.25670 -0.00006 0.00000 0.06062 0.06111 1.31780 D51 -2.50976 -0.00003 0.00000 0.03146 0.03131 -2.47845 D52 -0.47448 -0.00006 0.00000 0.03499 0.03493 -0.43954 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.107240 0.001800 NO RMS Displacement 0.023649 0.001200 NO Predicted change in Energy= 1.337920D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602644 0.067875 0.137613 2 6 0 -0.866647 0.391065 -0.030667 3 6 0 -1.263899 1.644551 -0.106959 4 6 0 -0.251139 2.757140 0.061752 5 6 0 0.643423 2.418595 1.278210 6 6 0 1.333854 1.035030 1.125813 7 1 0 0.733007 -0.955167 0.469276 8 1 0 1.079090 0.145118 -0.836473 9 1 0 -1.560853 -0.423094 -0.120586 10 1 0 -2.296048 1.898044 -0.257683 11 1 0 0.363166 2.850523 -0.830727 12 1 0 -0.745420 3.708029 0.219747 13 1 0 1.393832 3.187712 1.420742 14 1 0 0.009280 2.410164 2.156488 15 1 0 2.350019 1.173708 0.776038 16 1 0 1.392813 0.565085 2.100221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513798 0.000000 3 C 2.455546 1.317140 0.000000 4 C 2.822561 2.446570 1.513936 0.000000 5 C 2.613142 2.846814 2.481071 1.547457 0.000000 6 C 1.564160 2.567945 2.939313 2.571009 1.553760 7 H 1.083333 2.149692 3.328395 3.862104 3.470543 8 H 1.087111 2.120308 2.875776 3.065776 3.135345 9 H 2.233481 1.073714 2.088905 3.444197 3.858842 10 H 3.450825 2.089429 1.073457 2.240924 3.357146 11 H 2.956038 2.863821 2.150709 1.087479 2.170880 12 H 3.882621 3.328612 2.152557 1.083266 2.170684 13 H 3.464936 3.877833 3.432018 2.176734 1.083960 14 H 3.148692 3.102847 2.707461 2.139189 1.083320 15 H 2.164203 3.407381 3.749904 3.127857 2.171265 16 H 2.173342 3.110647 3.618703 3.415119 2.161663 6 7 8 9 10 6 C 0.000000 7 H 2.180124 0.000000 8 H 2.169657 1.742234 0.000000 9 H 3.472602 2.427516 2.793682 0.000000 10 H 3.979327 4.224270 3.846987 2.438645 0.000000 11 H 2.840122 4.038572 2.798535 3.862993 2.882189 12 H 3.505604 4.898306 4.139900 4.224564 2.430727 13 H 2.173619 4.301793 3.801508 4.913632 4.253889 14 H 2.169742 3.833526 3.902915 3.959513 3.377133 15 H 1.083589 2.690899 2.296400 4.318407 4.814477 16 H 1.083419 2.325187 2.983113 3.825262 4.576482 11 12 13 14 15 11 H 0.000000 12 H 1.751506 0.000000 13 H 2.499016 2.507891 0.000000 14 H 3.040165 2.450508 1.750110 0.000000 15 H 3.056303 4.039058 2.320808 2.985553 0.000000 16 H 3.856663 4.241028 2.709218 2.306869 1.743595 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 -1.126239 -0.886879 0.277745 2 6 0 0.197659 -1.433890 -0.211803 3 6 0 1.289086 -0.701777 -0.124309 4 6 0 1.192090 0.719334 0.388564 5 6 0 -0.011015 1.403790 -0.303304 6 6 0 -1.334655 0.622327 -0.076450 7 1 0 -1.949714 -1.468819 -0.118291 8 1 0 -1.157109 -0.994848 1.359040 9 1 0 0.224981 -2.436827 -0.594210 10 1 0 2.244564 -1.079209 -0.435622 11 1 0 1.047636 0.725434 1.466388 12 1 0 2.101504 1.268649 0.177182 13 1 0 -0.122099 2.421698 0.052356 14 1 0 0.204722 1.447074 -1.364042 15 1 0 -1.895826 1.085457 0.726522 16 1 0 -1.940215 0.693963 -0.971973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6558453 4.5638132 2.6043410 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8927523970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720172109 A.U. after 11 cycles Convg = 0.5111D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009060 -0.000219573 0.000070602 2 6 0.000000151 -0.000118042 -0.000093295 3 6 -0.000039919 0.000058449 0.000044862 4 6 -0.000086810 -0.000022931 0.000134660 5 6 0.000012830 0.000117976 -0.000063653 6 6 -0.000022391 -0.000079192 0.000155614 7 1 -0.000061045 0.000180515 -0.000056097 8 1 0.000011543 -0.000039310 0.000037339 9 1 -0.000018111 -0.000024087 -0.000019690 10 1 0.000002315 0.000010998 -0.000025177 11 1 0.000026791 -0.000007862 0.000109068 12 1 0.000007029 0.000017943 -0.000083521 13 1 0.000039966 0.000051134 0.000001835 14 1 0.000066288 -0.000022580 -0.000029962 15 1 0.000043403 0.000060001 0.000051155 16 1 0.000008901 0.000036561 -0.000233739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233739 RMS 0.000078665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000168424 RMS 0.000040824 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00042 0.00250 0.01165 0.01465 0.02055 Eigenvalues --- 0.02287 0.02672 0.03521 0.04117 0.04639 Eigenvalues --- 0.05227 0.05433 0.05778 0.06835 0.07184 Eigenvalues --- 0.07549 0.08970 0.09682 0.10004 0.11510 Eigenvalues --- 0.11602 0.13819 0.14460 0.16009 0.16229 Eigenvalues --- 0.17697 0.19318 0.20199 0.25325 0.27496 Eigenvalues --- 0.28115 0.30151 0.31579 0.31585 0.31595 Eigenvalues --- 0.31608 0.31638 0.32142 0.33139 0.37232 Eigenvalues --- 0.37265 0.571811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D38 D46 D50 D17 1 0.26263 0.24021 0.23686 0.23589 -0.19098 D16 D11 D10 D15 D14 1 -0.19020 -0.18929 -0.18851 -0.18617 -0.18586 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05431 -0.00080 -0.00002 -0.00042 2 R2 0.01560 -0.00651 0.00005 0.00250 3 R3 -0.02577 -0.00019 -0.00008 0.01165 4 R4 -0.00083 0.00029 0.00001 0.01465 5 R5 0.07867 -0.00939 -0.00002 0.02055 6 R6 -0.00488 0.00265 -0.00004 0.02287 7 R7 -0.00359 -0.00064 0.00003 0.02672 8 R8 -0.01205 0.00137 0.00000 0.03521 9 R9 -0.00357 -0.00034 0.00009 0.04117 10 R10 -0.06702 0.00469 0.00001 0.04639 11 R11 -0.00085 -0.00038 0.00008 0.05227 12 R12 0.00904 -0.00033 -0.00001 0.05433 13 R13 0.01611 0.00824 -0.00001 0.05778 14 R14 0.10461 0.00030 -0.00005 0.06835 15 R15 -0.00068 -0.00013 -0.00002 0.07184 16 R16 -0.00065 -0.00075 0.00002 0.07549 17 R17 0.12821 -0.00869 -0.00009 0.08970 18 R18 -0.00066 0.00002 -0.00002 0.09682 19 R19 0.02007 -0.00048 -0.00006 0.10004 20 A1 -0.06160 -0.01955 0.00004 0.11510 21 A2 -0.05846 0.00926 0.00002 0.11602 22 A3 0.03741 0.00816 0.00008 0.13819 23 A4 0.06323 -0.10586 -0.00009 0.14460 24 A5 0.09637 -0.00202 0.00001 0.16009 25 A6 0.02256 0.00058 0.00000 0.16229 26 A7 -0.03469 0.00494 -0.00004 0.17697 27 A8 0.04726 0.03316 0.00001 0.19318 28 A9 -0.08175 0.06901 -0.00008 0.20199 29 A10 0.05057 -0.02189 -0.00019 0.25325 30 A11 -0.02310 0.01395 0.00000 0.27496 31 A12 -0.02617 0.00830 -0.00004 0.28115 32 A13 -0.01694 -0.01289 -0.00021 0.30151 33 A14 0.00660 0.00713 0.00002 0.31579 34 A15 0.01027 0.00582 0.00001 0.31585 35 A16 0.00682 0.00115 0.00000 0.31595 36 A17 -0.01161 -0.00337 0.00010 0.31608 37 A18 -0.00123 0.00693 -0.00001 0.31638 38 A19 -0.16229 -0.00320 0.00007 0.32142 39 A20 0.11452 -0.00262 0.00000 0.33139 40 A21 0.05205 0.00096 -0.00003 0.37232 41 A22 0.03133 0.00418 -0.00008 0.37265 42 A23 0.04989 -0.00304 0.00011 0.57181 43 A24 0.08696 -0.00470 0.000001000.00000 44 A25 -0.00108 0.00376 0.000001000.00000 45 A26 -0.05428 0.00612 0.000001000.00000 46 A27 0.04210 -0.00164 0.000001000.00000 47 A28 0.05757 0.00537 0.000001000.00000 48 A29 0.06343 -0.01512 0.000001000.00000 49 A30 -0.16103 -0.00137 0.000001000.00000 50 A31 0.02336 -0.00878 0.000001000.00000 51 A32 -0.06099 -0.00075 0.000001000.00000 52 A33 0.03603 -0.00236 0.000001000.00000 53 A34 -0.01269 0.05242 0.000001000.00000 54 A35 0.01277 0.00815 0.000001000.00000 55 A36 0.18276 0.00223 0.000001000.00000 56 A37 -0.03402 -0.08657 0.000001000.00000 57 A38 0.01533 0.03281 0.000001000.00000 58 A39 -0.21143 0.00207 0.000001000.00000 59 D1 -0.04944 0.10569 0.000001000.00000 60 D2 -0.01170 0.11656 0.000001000.00000 61 D3 -0.01247 0.09578 0.000001000.00000 62 D4 0.02527 0.10665 0.000001000.00000 63 D5 -0.06474 0.11163 0.000001000.00000 64 D6 -0.02700 0.12249 0.000001000.00000 65 D7 -0.06567 0.09496 0.000001000.00000 66 D8 -0.02793 0.10583 0.000001000.00000 67 D9 -0.03202 -0.18448 0.000001000.00000 68 D10 -0.01947 -0.18851 0.000001000.00000 69 D11 0.24532 -0.18929 0.000001000.00000 70 D12 0.01553 -0.18105 0.000001000.00000 71 D13 0.02807 -0.18508 0.000001000.00000 72 D14 0.29287 -0.18586 0.000001000.00000 73 D15 -0.00844 -0.18617 0.000001000.00000 74 D16 0.00411 -0.19020 0.000001000.00000 75 D17 0.26890 -0.19098 0.000001000.00000 76 D18 0.06773 0.01493 0.000001000.00000 77 D19 0.07007 0.01249 0.000001000.00000 78 D20 0.02866 0.00362 0.000001000.00000 79 D21 0.03100 0.00119 0.000001000.00000 80 D22 -0.03845 -0.05098 0.000001000.00000 81 D23 -0.23975 -0.05619 0.000001000.00000 82 D24 -0.18312 -0.05272 0.000001000.00000 83 D25 -0.04078 -0.04857 0.000001000.00000 84 D26 -0.24208 -0.05378 0.000001000.00000 85 D27 -0.18546 -0.05031 0.000001000.00000 86 D28 -0.04056 -0.03819 0.000001000.00000 87 D29 -0.05268 -0.02959 0.000001000.00000 88 D30 -0.16798 -0.03561 0.000001000.00000 89 D31 0.06610 -0.03289 0.000001000.00000 90 D32 0.05398 -0.02429 0.000001000.00000 91 D33 -0.06131 -0.03031 0.000001000.00000 92 D34 0.03164 -0.03057 0.000001000.00000 93 D35 0.01952 -0.02197 0.000001000.00000 94 D36 -0.09577 -0.02799 0.000001000.00000 95 D37 0.08352 0.15146 0.000001000.00000 96 D38 0.10914 0.24021 0.000001000.00000 97 D39 0.03021 0.15046 0.000001000.00000 98 D40 -0.11226 0.15879 0.000001000.00000 99 D41 0.05866 0.17388 0.000001000.00000 100 D42 0.08428 0.26263 0.000001000.00000 101 D43 0.00535 0.17288 0.000001000.00000 102 D44 -0.13712 0.18121 0.000001000.00000 103 D45 0.03684 0.14811 0.000001000.00000 104 D46 0.06245 0.23686 0.000001000.00000 105 D47 -0.01648 0.14711 0.000001000.00000 106 D48 -0.15895 0.15544 0.000001000.00000 107 D49 0.23951 0.14714 0.000001000.00000 108 D50 0.26513 0.23589 0.000001000.00000 109 D51 0.18620 0.14613 0.000001000.00000 110 D52 0.04373 0.15446 0.000001000.00000 RFO step: Lambda0=1.055321061D-06 Lambda=-2.73689337D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00369441 RMS(Int)= 0.00001202 Iteration 2 RMS(Cart)= 0.00001165 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86066 0.00003 0.00000 -0.00010 -0.00010 2.86057 R2 2.95583 0.00011 0.00000 0.00021 0.00020 2.95603 R3 2.04720 -0.00017 0.00000 -0.00057 -0.00055 2.04665 R4 2.05434 -0.00003 0.00000 -0.00006 -0.00006 2.05428 R5 4.10702 -0.00006 0.00000 -0.00108 -0.00109 4.10593 R6 2.48903 0.00012 0.00000 0.00061 0.00061 2.48965 R7 2.02903 0.00003 0.00000 0.00013 0.00013 2.02915 R8 2.86092 0.00007 0.00000 0.00023 0.00024 2.86116 R9 2.02854 0.00000 0.00000 0.00002 0.00002 2.02856 R10 2.92427 -0.00005 0.00000 -0.00040 -0.00040 2.92387 R11 2.05504 -0.00008 0.00000 -0.00026 -0.00026 2.05478 R12 2.04708 0.00001 0.00000 0.00001 0.00001 2.04709 R13 2.93618 0.00005 0.00000 0.00082 0.00081 2.93700 R14 4.10200 0.00000 0.00000 -0.00006 -0.00006 4.10194 R15 2.04839 0.00006 0.00000 0.00024 0.00024 2.04863 R16 2.04718 -0.00006 0.00000 -0.00024 -0.00024 2.04694 R17 4.11984 -0.00001 0.00000 -0.00030 -0.00030 4.11953 R18 2.04769 0.00003 0.00000 0.00009 0.00009 2.04777 R19 2.04736 -0.00015 0.00000 -0.00073 -0.00072 2.04664 A1 1.97355 0.00003 0.00000 -0.00039 -0.00040 1.97315 A2 1.93098 -0.00002 0.00000 -0.00042 -0.00042 1.93056 A3 1.88663 -0.00001 0.00000 0.00090 0.00090 1.88753 A4 1.98715 0.00004 0.00000 -0.00407 -0.00408 1.98307 A5 1.91159 0.00001 0.00000 -0.00005 -0.00005 1.91154 A6 1.89365 -0.00001 0.00000 0.00022 0.00023 1.89388 A7 1.86364 0.00000 0.00000 -0.00023 -0.00023 1.86341 A8 1.46644 0.00003 0.00000 0.00130 0.00131 1.46774 A9 2.25693 -0.00004 0.00000 0.00268 0.00268 2.25961 A10 2.09711 -0.00006 0.00000 -0.00050 -0.00051 2.09660 A11 2.06572 0.00003 0.00000 0.00028 0.00028 2.06599 A12 2.11972 0.00003 0.00000 0.00024 0.00024 2.11996 A13 2.08423 0.00001 0.00000 0.00008 0.00008 2.08431 A14 2.12100 0.00001 0.00000 0.00006 0.00006 2.12106 A15 2.07752 -0.00002 0.00000 -0.00008 -0.00008 2.07744 A16 1.88971 0.00007 0.00000 0.00166 0.00165 1.89137 A17 1.92787 0.00001 0.00000 -0.00056 -0.00055 1.92732 A18 1.93490 -0.00002 0.00000 0.00057 0.00057 1.93547 A19 1.91492 -0.00010 0.00000 -0.00165 -0.00165 1.91327 A20 1.91895 0.00003 0.00000 0.00021 0.00021 1.91915 A21 1.87766 0.00000 0.00000 -0.00028 -0.00028 1.87738 A22 1.95475 -0.00003 0.00000 0.00088 0.00086 1.95561 A23 1.92659 0.00002 0.00000 -0.00045 -0.00044 1.92615 A24 1.87614 0.00001 0.00000 -0.00014 -0.00014 1.87600 A25 2.44252 -0.00004 0.00000 0.00074 0.00072 2.44324 A26 1.91463 0.00002 0.00000 0.00013 0.00013 1.91476 A27 1.90997 -0.00001 0.00000 -0.00033 -0.00032 1.90964 A28 1.65647 0.00001 0.00000 0.00098 0.00098 1.65745 A29 1.59622 0.00003 0.00000 -0.00165 -0.00165 1.59457 A30 1.87985 -0.00001 0.00000 -0.00014 -0.00014 1.87971 A31 1.98759 0.00003 0.00000 0.00057 0.00056 1.98815 A32 1.88977 0.00003 0.00000 0.00044 0.00044 1.89021 A33 1.90228 -0.00004 0.00000 -0.00052 -0.00053 1.90175 A34 2.37454 -0.00001 0.00000 0.00272 0.00270 2.37724 A35 1.91178 -0.00003 0.00000 -0.00007 -0.00007 1.91171 A36 1.89887 0.00002 0.00000 -0.00018 -0.00018 1.89869 A37 1.85259 0.00004 0.00000 -0.00306 -0.00305 1.84953 A38 1.46044 0.00000 0.00000 0.00097 0.00097 1.46141 A39 1.87004 -0.00001 0.00000 -0.00028 -0.00028 1.86975 D1 0.70129 -0.00003 0.00000 0.00123 0.00122 0.70251 D2 -2.47812 -0.00003 0.00000 0.00159 0.00159 -2.47653 D3 2.85286 -0.00002 0.00000 0.00056 0.00055 2.85341 D4 -0.32655 -0.00001 0.00000 0.00092 0.00092 -0.32563 D5 -1.39546 -0.00003 0.00000 0.00057 0.00057 -1.39489 D6 1.70832 -0.00003 0.00000 0.00094 0.00094 1.70926 D7 1.23722 -0.00005 0.00000 0.00085 0.00084 1.23806 D8 -1.94218 -0.00005 0.00000 0.00122 0.00121 -1.94098 D9 -0.41689 0.00001 0.00000 -0.00772 -0.00772 -0.42460 D10 -2.54789 0.00001 0.00000 -0.00833 -0.00833 -2.55621 D11 1.70668 0.00003 0.00000 -0.00795 -0.00795 1.69874 D12 -2.57913 0.00001 0.00000 -0.00686 -0.00685 -2.58598 D13 1.57305 0.00001 0.00000 -0.00746 -0.00746 1.56559 D14 -0.45556 0.00003 0.00000 -0.00709 -0.00708 -0.46265 D15 1.67584 0.00001 0.00000 -0.00668 -0.00668 1.66916 D16 -0.45516 0.00001 0.00000 -0.00729 -0.00729 -0.46245 D17 -2.48377 0.00003 0.00000 -0.00691 -0.00691 -2.49068 D18 -0.06635 -0.00003 0.00000 0.00261 0.00261 -0.06374 D19 3.10704 -0.00004 0.00000 0.00045 0.00045 3.10748 D20 3.11425 -0.00004 0.00000 0.00224 0.00223 3.11648 D21 0.00445 -0.00004 0.00000 0.00007 0.00007 0.00452 D22 -0.79015 0.00003 0.00000 -0.00088 -0.00088 -0.79103 D23 1.30701 -0.00004 0.00000 -0.00220 -0.00220 1.30481 D24 -2.89650 -0.00005 0.00000 -0.00254 -0.00254 -2.89904 D25 2.32044 0.00003 0.00000 0.00123 0.00123 2.32167 D26 -1.86559 -0.00003 0.00000 -0.00009 -0.00009 -1.86567 D27 0.21409 -0.00004 0.00000 -0.00043 -0.00043 0.21366 D28 0.98669 -0.00003 0.00000 -0.00591 -0.00591 0.98078 D29 3.12554 -0.00001 0.00000 -0.00545 -0.00545 3.12009 D30 -1.11184 0.00000 0.00000 -0.00594 -0.00594 -1.11778 D31 -1.11854 -0.00003 0.00000 -0.00526 -0.00526 -1.12380 D32 1.02030 -0.00002 0.00000 -0.00480 -0.00480 1.01550 D33 3.06611 -0.00001 0.00000 -0.00529 -0.00529 3.06082 D34 3.10293 0.00001 0.00000 -0.00405 -0.00405 3.09888 D35 -1.04141 0.00003 0.00000 -0.00359 -0.00359 -1.04501 D36 1.00440 0.00004 0.00000 -0.00408 -0.00408 1.00032 D37 -0.39278 0.00000 0.00000 0.00967 0.00967 -0.38312 D38 -0.76090 0.00003 0.00000 0.01285 0.01286 -0.74804 D39 1.72603 0.00004 0.00000 0.01057 0.01057 1.73660 D40 -2.51825 0.00002 0.00000 0.01009 0.01009 -2.50815 D41 -0.36460 -0.00001 0.00000 0.01265 0.01264 -0.35196 D42 -0.73272 0.00002 0.00000 0.01583 0.01584 -0.71688 D43 1.75422 0.00002 0.00000 0.01355 0.01355 1.76776 D44 -2.49006 0.00001 0.00000 0.01307 0.01307 -2.47699 D45 -2.53842 -0.00001 0.00000 0.00954 0.00954 -2.52888 D46 -2.90653 0.00002 0.00000 0.01272 0.01274 -2.89380 D47 -0.41960 0.00002 0.00000 0.01045 0.01045 -0.40915 D48 1.61931 0.00001 0.00000 0.00997 0.00997 1.62928 D49 1.68592 -0.00001 0.00000 0.00983 0.00982 1.69574 D50 1.31780 0.00002 0.00000 0.01301 0.01302 1.33082 D51 -2.47845 0.00002 0.00000 0.01073 0.01073 -2.46772 D52 -0.43954 0.00001 0.00000 0.01025 0.01025 -0.42929 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.016380 0.001800 NO RMS Displacement 0.003695 0.001200 NO Predicted change in Energy=-8.423252D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603385 0.068558 0.135928 2 6 0 -0.866336 0.389893 -0.031682 3 6 0 -1.264938 1.643458 -0.105178 4 6 0 -0.252718 2.756836 0.062700 5 6 0 0.645496 2.420187 1.276721 6 6 0 1.332234 1.033927 1.127779 7 1 0 0.734821 -0.954964 0.464716 8 1 0 1.080704 0.148991 -0.837437 9 1 0 -1.559621 -0.424972 -0.123103 10 1 0 -2.297387 1.896328 -0.254968 11 1 0 0.360407 2.850161 -0.830430 12 1 0 -0.746976 3.707727 0.220790 13 1 0 1.398236 3.188253 1.413484 14 1 0 0.014717 2.416766 2.157296 15 1 0 2.350954 1.169316 0.784060 16 1 0 1.384146 0.563914 2.102130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513747 0.000000 3 C 2.455418 1.317464 0.000000 4 C 2.822254 2.447009 1.514062 0.000000 5 C 2.614066 2.849500 2.482481 1.547246 0.000000 6 C 1.564265 2.567652 2.938880 2.571942 1.554191 7 H 1.083039 2.149128 3.328004 3.861905 3.472603 8 H 1.087080 2.120905 2.876051 3.064166 3.133273 9 H 2.233667 1.073781 2.089392 3.444767 3.862251 10 H 3.450800 2.089763 1.073466 2.240994 3.358729 11 H 2.954692 2.862834 2.150319 1.087343 2.169387 12 H 3.882555 3.329567 2.153079 1.083272 2.170653 13 H 3.463586 3.879124 3.432961 2.176324 1.084088 14 H 3.153813 3.110642 2.711883 2.138808 1.083192 15 H 2.164657 3.409382 3.753696 3.133638 2.171630 16 H 2.172766 3.106139 3.613207 3.412844 2.161631 6 7 8 9 10 6 C 0.000000 7 H 2.179964 0.000000 8 H 2.169897 1.741825 0.000000 9 H 3.472164 2.427115 2.794821 0.000000 10 H 3.978677 4.223990 3.847590 2.439286 0.000000 11 H 2.842137 4.036901 2.795567 3.861776 2.881809 12 H 3.506416 4.898563 4.138220 4.225856 2.431314 13 H 2.174190 4.301921 3.795337 4.915832 4.255635 14 H 2.169793 3.840826 3.904812 3.969161 3.381671 15 H 1.083635 2.688203 2.298663 4.319410 4.818215 16 H 1.083035 2.325884 2.984173 3.820382 4.570002 11 12 13 14 15 11 H 0.000000 12 H 1.751223 0.000000 13 H 2.495304 2.508846 0.000000 14 H 3.038723 2.448839 1.750021 0.000000 15 H 3.064979 4.044500 2.319472 2.983272 0.000000 16 H 3.856796 4.238476 2.713224 2.304656 1.743140 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 -1.130269 -0.881106 0.279197 2 6 0 0.190104 -1.435797 -0.211069 3 6 0 1.285312 -0.708469 -0.126067 4 6 0 1.196154 0.712977 0.387669 5 6 0 -0.004165 1.405670 -0.300357 6 6 0 -1.331612 0.628147 -0.079329 7 1 0 -1.956710 -1.459979 -0.114345 8 1 0 -1.160902 -0.985984 1.360773 9 1 0 0.211990 -2.439478 -0.592057 10 1 0 2.238630 -1.090715 -0.438160 11 1 0 1.052340 0.718657 1.465444 12 1 0 2.108266 1.257962 0.176665 13 1 0 -0.111203 2.421998 0.061399 14 1 0 0.212215 1.454568 -1.360590 15 1 0 -1.896406 1.095104 0.718932 16 1 0 -1.931365 0.699335 -0.978325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6537495 4.5635954 2.6030907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8665487107 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720172286 A.U. after 9 cycles Convg = 0.4166D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048287 0.000005307 0.000065767 2 6 -0.000078510 0.000365989 -0.000073190 3 6 0.000114906 -0.000235726 0.000039651 4 6 0.000013319 -0.000088719 -0.000036784 5 6 -0.000037197 0.000033528 0.000076996 6 6 -0.000032920 0.000005311 -0.000084241 7 1 0.000025188 -0.000009602 0.000053795 8 1 -0.000016357 0.000033119 -0.000010197 9 1 0.000006363 0.000036274 0.000028657 10 1 0.000008233 0.000002951 -0.000001625 11 1 -0.000020587 0.000011138 -0.000076955 12 1 -0.000021967 -0.000023011 -0.000042685 13 1 -0.000042841 -0.000019063 -0.000012963 14 1 0.000040586 -0.000033815 0.000076950 15 1 -0.000002703 -0.000002449 -0.000005344 16 1 -0.000003799 -0.000081233 0.000002169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365989 RMS 0.000076775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000336805 RMS 0.000041611 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00084 0.00282 0.01171 0.01466 0.02055 Eigenvalues --- 0.02284 0.02668 0.03520 0.04119 0.04640 Eigenvalues --- 0.05225 0.05436 0.05774 0.06836 0.07193 Eigenvalues --- 0.07550 0.08987 0.09696 0.10012 0.11517 Eigenvalues --- 0.11602 0.13821 0.14468 0.16010 0.16230 Eigenvalues --- 0.17709 0.19342 0.20198 0.25332 0.27499 Eigenvalues --- 0.28126 0.30173 0.31579 0.31585 0.31595 Eigenvalues --- 0.31610 0.31638 0.32143 0.33141 0.37232 Eigenvalues --- 0.37267 0.572751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D46 D50 D38 D16 1 0.24899 0.23609 0.23551 0.23222 -0.19637 D17 D15 D13 D10 D14 1 -0.19518 -0.19305 -0.18778 -0.18695 -0.18659 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05042 0.00128 0.00001 -0.00084 2 R2 0.01575 -0.01321 -0.00002 0.00282 3 R3 -0.00654 0.00152 0.00002 0.01171 4 R4 -0.00147 0.00043 -0.00002 0.01466 5 R5 0.10486 -0.01900 0.00001 0.02055 6 R6 -0.00153 -0.00859 -0.00001 0.02284 7 R7 -0.00372 -0.00250 0.00002 0.02668 8 R8 -0.00553 -0.00615 0.00000 0.03520 9 R9 -0.00370 -0.00057 -0.00002 0.04119 10 R10 -0.07955 0.01111 0.00000 0.04640 11 R11 -0.00149 0.00198 -0.00002 0.05225 12 R12 0.00661 -0.00088 0.00001 0.05436 13 R13 0.01752 0.00780 0.00002 0.05774 14 R14 0.10607 0.00891 0.00000 0.06836 15 R15 -0.00121 -0.00269 -0.00009 0.07193 16 R16 -0.00114 0.00126 -0.00003 0.07550 17 R17 0.10282 -0.01617 0.00008 0.08987 18 R18 -0.00117 0.00000 0.00008 0.09696 19 R19 0.00179 0.00202 -0.00006 0.10012 20 A1 -0.03488 -0.02253 0.00004 0.11517 21 A2 0.03555 0.01533 0.00001 0.11602 22 A3 0.04445 0.00405 -0.00001 0.13821 23 A4 0.05769 -0.10697 0.00003 0.14468 24 A5 0.06772 -0.00406 0.00002 0.16010 25 A6 -0.00642 -0.00040 -0.00002 0.16230 26 A7 -0.11313 0.00924 0.00003 0.17709 27 A8 0.06693 0.02946 0.00007 0.19342 28 A9 -0.09686 0.07088 0.00003 0.20198 29 A10 0.04524 -0.02023 0.00007 0.25332 30 A11 -0.01919 0.01488 -0.00010 0.27499 31 A12 -0.02473 0.00595 -0.00006 0.28126 32 A13 -0.01054 -0.01646 0.00010 0.30173 33 A14 0.00275 0.00987 0.00001 0.31579 34 A15 0.00793 0.00648 -0.00001 0.31585 35 A16 0.01379 -0.00359 0.00000 0.31595 36 A17 -0.00797 -0.00446 -0.00006 0.31610 37 A18 0.00008 0.00083 0.00000 0.31638 38 A19 -0.20006 0.00788 -0.00010 0.32143 39 A20 0.12498 -0.00018 0.00003 0.33141 40 A21 0.06659 -0.00030 0.00001 0.37232 41 A22 0.04333 -0.00147 0.00006 0.37267 42 A23 0.06780 -0.00615 -0.00033 0.57275 43 A24 0.09087 0.00440 0.000001000.00000 44 A25 0.00818 -0.00349 0.000001000.00000 45 A26 -0.06325 0.00701 0.000001000.00000 46 A27 0.03353 -0.00194 0.000001000.00000 47 A28 0.07157 0.00269 0.000001000.00000 48 A29 0.06936 -0.00376 0.000001000.00000 49 A30 -0.17861 -0.00197 0.000001000.00000 50 A31 0.01233 -0.01257 0.000001000.00000 51 A32 -0.02418 -0.00117 0.000001000.00000 52 A33 0.06435 -0.00633 0.000001000.00000 53 A34 0.01586 0.05076 0.000001000.00000 54 A35 0.01436 0.00981 0.000001000.00000 55 A36 0.09987 0.00856 0.000001000.00000 56 A37 -0.05518 -0.08836 0.000001000.00000 57 A38 0.06609 0.02798 0.000001000.00000 58 A39 -0.18070 0.00241 0.000001000.00000 59 D1 -0.09224 0.11726 0.000001000.00000 60 D2 -0.05302 0.13533 0.000001000.00000 61 D3 -0.00220 0.10711 0.000001000.00000 62 D4 0.03702 0.12519 0.000001000.00000 63 D5 -0.09269 0.12912 0.000001000.00000 64 D6 -0.05347 0.14719 0.000001000.00000 65 D7 -0.11892 0.10830 0.000001000.00000 66 D8 -0.07970 0.12637 0.000001000.00000 67 D9 -0.00195 -0.18363 0.000001000.00000 68 D10 -0.01092 -0.18695 0.000001000.00000 69 D11 0.18203 -0.18576 0.000001000.00000 70 D12 -0.07409 -0.18446 0.000001000.00000 71 D13 -0.08306 -0.18778 0.000001000.00000 72 D14 0.10989 -0.18659 0.000001000.00000 73 D15 0.02750 -0.19305 0.000001000.00000 74 D16 0.01853 -0.19637 0.000001000.00000 75 D17 0.21148 -0.19518 0.000001000.00000 76 D18 0.09178 0.00955 0.000001000.00000 77 D19 0.08642 0.01393 0.000001000.00000 78 D20 0.05113 -0.00926 0.000001000.00000 79 D21 0.04577 -0.00489 0.000001000.00000 80 D22 -0.02911 -0.05805 0.000001000.00000 81 D23 -0.27016 -0.05332 0.000001000.00000 82 D24 -0.19223 -0.05604 0.000001000.00000 83 D25 -0.02397 -0.06225 0.000001000.00000 84 D26 -0.26501 -0.05752 0.000001000.00000 85 D27 -0.18708 -0.06024 0.000001000.00000 86 D28 -0.05295 -0.02194 0.000001000.00000 87 D29 -0.05531 -0.01837 0.000001000.00000 88 D30 -0.17967 -0.02153 0.000001000.00000 89 D31 0.06765 -0.01901 0.000001000.00000 90 D32 0.06529 -0.01544 0.000001000.00000 91 D33 -0.05907 -0.01860 0.000001000.00000 92 D34 0.03206 -0.02328 0.000001000.00000 93 D35 0.02970 -0.01971 0.000001000.00000 94 D36 -0.09467 -0.02287 0.000001000.00000 95 D37 0.07285 0.14127 0.000001000.00000 96 D38 0.13205 0.23222 0.000001000.00000 97 D39 0.06066 0.13836 0.000001000.00000 98 D40 -0.09127 0.15162 0.000001000.00000 99 D41 0.04765 0.15804 0.000001000.00000 100 D42 0.10685 0.24899 0.000001000.00000 101 D43 0.03546 0.15513 0.000001000.00000 102 D44 -0.11646 0.16839 0.000001000.00000 103 D45 0.00138 0.14515 0.000001000.00000 104 D46 0.06058 0.23609 0.000001000.00000 105 D47 -0.01081 0.14224 0.000001000.00000 106 D48 -0.16273 0.15550 0.000001000.00000 107 D49 0.23570 0.14456 0.000001000.00000 108 D50 0.29490 0.23551 0.000001000.00000 109 D51 0.22351 0.14165 0.000001000.00000 110 D52 0.07159 0.15491 0.000001000.00000 RFO step: Lambda0=1.030364723D-07 Lambda=-9.50980072D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094170 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86057 0.00002 0.00000 0.00013 0.00013 2.86070 R2 2.95603 -0.00006 0.00000 -0.00022 -0.00022 2.95581 R3 2.04665 0.00005 0.00000 0.00007 0.00007 2.04672 R4 2.05428 0.00000 0.00000 0.00000 0.00000 2.05429 R5 4.10593 -0.00002 0.00000 -0.00026 -0.00026 4.10567 R6 2.48965 -0.00034 0.00000 -0.00061 -0.00061 2.48904 R7 2.02915 -0.00003 0.00000 -0.00009 -0.00009 2.02906 R8 2.86116 -0.00011 0.00000 -0.00038 -0.00038 2.86078 R9 2.02856 -0.00001 0.00000 -0.00001 -0.00001 2.02854 R10 2.92387 0.00005 0.00000 0.00029 0.00029 2.92416 R11 2.05478 0.00005 0.00000 0.00012 0.00012 2.05490 R12 2.04709 -0.00002 0.00000 -0.00003 -0.00003 2.04705 R13 2.93700 -0.00001 0.00000 -0.00013 -0.00014 2.93686 R14 4.10194 0.00003 0.00000 0.00057 0.00057 4.10251 R15 2.04863 -0.00004 0.00000 -0.00012 -0.00012 2.04851 R16 2.04694 0.00004 0.00000 0.00010 0.00010 2.04704 R17 4.11953 -0.00004 0.00000 -0.00019 -0.00019 4.11935 R18 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R19 2.04664 0.00004 0.00000 0.00012 0.00012 2.04676 A1 1.97315 -0.00002 0.00000 0.00004 0.00004 1.97319 A2 1.93056 0.00004 0.00000 0.00025 0.00025 1.93081 A3 1.88753 -0.00003 0.00000 -0.00031 -0.00031 1.88722 A4 1.98307 0.00001 0.00000 0.00102 0.00102 1.98409 A5 1.91154 -0.00001 0.00000 -0.00003 -0.00003 1.91151 A6 1.89388 0.00001 0.00000 -0.00011 -0.00011 1.89377 A7 1.86341 0.00001 0.00000 0.00017 0.00017 1.86358 A8 1.46774 -0.00003 0.00000 -0.00047 -0.00047 1.46728 A9 2.25961 0.00002 0.00000 -0.00063 -0.00063 2.25898 A10 2.09660 0.00006 0.00000 0.00022 0.00022 2.09682 A11 2.06599 -0.00001 0.00000 -0.00004 -0.00004 2.06595 A12 2.11996 -0.00005 0.00000 -0.00017 -0.00017 2.11979 A13 2.08431 0.00002 0.00000 -0.00015 -0.00015 2.08415 A14 2.12106 0.00000 0.00000 0.00011 0.00011 2.12117 A15 2.07744 -0.00001 0.00000 0.00003 0.00003 2.07747 A16 1.89137 -0.00001 0.00000 -0.00039 -0.00039 1.89097 A17 1.92732 -0.00002 0.00000 -0.00001 -0.00001 1.92731 A18 1.93547 -0.00002 0.00000 -0.00032 -0.00032 1.93515 A19 1.91327 0.00006 0.00000 0.00055 0.00055 1.91382 A20 1.91915 0.00000 0.00000 0.00025 0.00025 1.91941 A21 1.87738 -0.00001 0.00000 -0.00006 -0.00006 1.87733 A22 1.95561 -0.00004 0.00000 -0.00046 -0.00046 1.95515 A23 1.92615 0.00000 0.00000 -0.00006 -0.00006 1.92609 A24 1.87600 0.00005 0.00000 0.00051 0.00051 1.87651 A25 2.44324 -0.00005 0.00000 -0.00055 -0.00055 2.44269 A26 1.91476 0.00002 0.00000 0.00001 0.00001 1.91477 A27 1.90964 -0.00002 0.00000 0.00002 0.00002 1.90966 A28 1.65745 0.00001 0.00000 -0.00035 -0.00035 1.65710 A29 1.59457 0.00005 0.00000 0.00102 0.00102 1.59559 A30 1.87971 -0.00001 0.00000 0.00001 0.00001 1.87972 A31 1.98815 -0.00003 0.00000 -0.00018 -0.00018 1.98797 A32 1.89021 0.00000 0.00000 -0.00004 -0.00004 1.89017 A33 1.90175 0.00000 0.00000 -0.00011 -0.00011 1.90164 A34 2.37724 -0.00002 0.00000 -0.00065 -0.00065 2.37659 A35 1.91171 0.00002 0.00000 -0.00001 -0.00001 1.91170 A36 1.89869 0.00002 0.00000 0.00033 0.00033 1.89902 A37 1.84953 0.00000 0.00000 0.00076 0.00076 1.85030 A38 1.46141 -0.00002 0.00000 -0.00051 -0.00051 1.46090 A39 1.86975 -0.00001 0.00000 0.00002 0.00002 1.86977 D1 0.70251 0.00001 0.00000 -0.00015 -0.00015 0.70236 D2 -2.47653 0.00001 0.00000 0.00012 0.00012 -2.47641 D3 2.85341 0.00001 0.00000 0.00002 0.00002 2.85343 D4 -0.32563 0.00001 0.00000 0.00029 0.00029 -0.32534 D5 -1.39489 0.00003 0.00000 0.00018 0.00018 -1.39471 D6 1.70926 0.00003 0.00000 0.00044 0.00044 1.70970 D7 1.23806 0.00002 0.00000 0.00005 0.00005 1.23811 D8 -1.94098 0.00002 0.00000 0.00031 0.00031 -1.94066 D9 -0.42460 0.00004 0.00000 0.00190 0.00190 -0.42270 D10 -2.55621 0.00003 0.00000 0.00206 0.00206 -2.55415 D11 1.69874 0.00004 0.00000 0.00212 0.00212 1.70086 D12 -2.58598 0.00001 0.00000 0.00158 0.00158 -2.58441 D13 1.56559 0.00000 0.00000 0.00174 0.00174 1.56733 D14 -0.46265 0.00001 0.00000 0.00180 0.00180 -0.46085 D15 1.66916 0.00000 0.00000 0.00146 0.00146 1.67062 D16 -0.46245 -0.00001 0.00000 0.00162 0.00162 -0.46083 D17 -2.49068 0.00000 0.00000 0.00168 0.00168 -2.48901 D18 -0.06374 0.00001 0.00000 -0.00056 -0.00056 -0.06430 D19 3.10748 0.00000 0.00000 -0.00001 -0.00001 3.10748 D20 3.11648 0.00001 0.00000 -0.00084 -0.00084 3.11564 D21 0.00452 0.00000 0.00000 -0.00029 -0.00029 0.00423 D22 -0.79103 -0.00003 0.00000 -0.00015 -0.00015 -0.79118 D23 1.30481 0.00002 0.00000 0.00026 0.00026 1.30507 D24 -2.89904 -0.00002 0.00000 -0.00002 -0.00002 -2.89906 D25 2.32167 -0.00002 0.00000 -0.00069 -0.00069 2.32099 D26 -1.86567 0.00003 0.00000 -0.00027 -0.00027 -1.86595 D27 0.21366 0.00000 0.00000 -0.00055 -0.00055 0.21311 D28 0.98078 0.00002 0.00000 0.00182 0.00182 0.98260 D29 3.12009 0.00002 0.00000 0.00147 0.00147 3.12156 D30 -1.11778 0.00003 0.00000 0.00175 0.00175 -1.11603 D31 -1.12380 0.00001 0.00000 0.00175 0.00175 -1.12205 D32 1.01550 0.00001 0.00000 0.00140 0.00140 1.01690 D33 3.06082 0.00002 0.00000 0.00168 0.00168 3.06250 D34 3.09888 -0.00001 0.00000 0.00134 0.00134 3.10022 D35 -1.04501 -0.00001 0.00000 0.00099 0.00099 -1.04401 D36 1.00032 0.00000 0.00000 0.00127 0.00127 1.00158 D37 -0.38312 0.00000 0.00000 -0.00246 -0.00246 -0.38558 D38 -0.74804 -0.00002 0.00000 -0.00320 -0.00320 -0.75124 D39 1.73660 -0.00001 0.00000 -0.00264 -0.00264 1.73396 D40 -2.50815 0.00000 0.00000 -0.00243 -0.00243 -2.51058 D41 -0.35196 0.00001 0.00000 -0.00346 -0.00346 -0.35542 D42 -0.71688 -0.00001 0.00000 -0.00421 -0.00420 -0.72109 D43 1.76776 0.00000 0.00000 -0.00364 -0.00364 1.76412 D44 -2.47699 0.00001 0.00000 -0.00344 -0.00344 -2.48043 D45 -2.52888 0.00001 0.00000 -0.00207 -0.00207 -2.53095 D46 -2.89380 0.00000 0.00000 -0.00282 -0.00282 -2.89662 D47 -0.40915 0.00000 0.00000 -0.00226 -0.00226 -0.41141 D48 1.62928 0.00002 0.00000 -0.00205 -0.00205 1.62723 D49 1.69574 0.00002 0.00000 -0.00210 -0.00210 1.69364 D50 1.33082 0.00001 0.00000 -0.00285 -0.00285 1.32797 D51 -2.46772 0.00001 0.00000 -0.00229 -0.00229 -2.47000 D52 -0.42929 0.00003 0.00000 -0.00208 -0.00208 -0.43137 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003970 0.001800 NO RMS Displacement 0.000942 0.001200 YES Predicted change in Energy=-4.240259D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603258 0.068554 0.136298 2 6 0 -0.866402 0.390431 -0.031424 3 6 0 -1.264655 1.643730 -0.105576 4 6 0 -0.252290 2.756694 0.062368 5 6 0 0.644863 2.419749 1.277285 6 6 0 1.332602 1.034173 1.127358 7 1 0 0.734550 -0.954856 0.465614 8 1 0 1.080304 0.148531 -0.837240 9 1 0 -1.560000 -0.424185 -0.122125 10 1 0 -2.297025 1.896840 -0.255460 11 1 0 0.361150 2.849670 -0.830660 12 1 0 -0.746612 3.707636 0.219837 13 1 0 1.396941 3.188147 1.415318 14 1 0 0.013465 2.414998 2.157474 15 1 0 2.350726 1.170497 0.782246 16 1 0 1.386247 0.563770 2.101494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513815 0.000000 3 C 2.455359 1.317142 0.000000 4 C 2.821972 2.446453 1.513862 0.000000 5 C 2.613753 2.848644 2.482090 1.547397 0.000000 6 C 1.564149 2.567644 2.938951 2.571608 1.554119 7 H 1.083076 2.149393 3.328023 3.861614 3.472005 8 H 1.087081 2.120735 2.875724 3.063922 3.133570 9 H 2.233665 1.073734 2.088965 3.444145 3.861053 10 H 3.450760 2.089531 1.073460 2.240827 3.358191 11 H 2.954358 2.862432 2.150182 1.087406 2.169967 12 H 3.882273 3.328863 2.152665 1.083255 2.170956 13 H 3.463767 3.878530 3.432555 2.176370 1.084025 14 H 3.152588 3.108748 2.711059 2.139358 1.083244 15 H 2.164526 3.408882 3.752754 3.132082 2.171559 16 H 2.172626 3.107058 3.614520 3.413466 2.161858 6 7 8 9 10 6 C 0.000000 7 H 2.179864 0.000000 8 H 2.169714 1.741963 0.000000 9 H 3.472054 2.427346 2.794744 0.000000 10 H 3.978765 4.224046 3.847259 2.438881 0.000000 11 H 2.841405 4.036604 2.795242 3.861472 2.881776 12 H 3.506298 4.898273 4.137905 4.224982 2.430775 13 H 2.174090 4.301764 3.796517 4.914893 4.254921 14 H 2.169780 3.839046 3.904272 3.966525 3.380695 15 H 1.083634 2.688755 2.298070 4.319106 4.817261 16 H 1.083096 2.325303 2.983652 3.821113 4.571520 11 12 13 14 15 11 H 0.000000 12 H 1.751224 0.000000 13 H 2.496366 2.508757 0.000000 14 H 3.039535 2.450115 1.750017 0.000000 15 H 3.062597 4.043128 2.319784 2.983761 0.000000 16 H 3.856642 4.239529 2.712620 2.305366 1.743202 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 -1.123331 -0.889899 0.278903 2 6 0 0.201616 -1.433830 -0.211292 3 6 0 1.290867 -0.698255 -0.125704 4 6 0 1.190256 0.722224 0.388003 5 6 0 -0.015173 1.405130 -0.301213 6 6 0 -1.336507 0.617846 -0.078621 7 1 0 -1.945228 -1.474984 -0.115070 8 1 0 -1.153065 -0.995583 1.360426 9 1 0 0.231501 -2.436970 -0.593027 10 1 0 2.247232 -1.072838 -0.437744 11 1 0 1.046037 0.726692 1.465794 12 1 0 2.098302 1.274085 0.177430 13 1 0 -0.129789 2.421037 0.059211 14 1 0 0.200446 1.454250 -1.361644 15 1 0 -1.903454 1.080207 0.720789 16 1 0 -1.938347 0.684812 -0.976620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6550930 4.5635448 2.6037435 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8826586186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720172698 A.U. after 9 cycles Convg = 0.4450D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003380 -0.000011142 0.000008918 2 6 0.000012181 -0.000088950 -0.000029043 3 6 -0.000022067 0.000060276 0.000022451 4 6 -0.000004617 -0.000005016 0.000021107 5 6 -0.000010769 0.000046323 -0.000002271 6 6 -0.000004005 0.000003234 -0.000019438 7 1 -0.000009136 0.000014095 0.000019995 8 1 -0.000006524 -0.000000388 -0.000004923 9 1 -0.000000526 -0.000015030 0.000001123 10 1 0.000002111 -0.000000896 -0.000006016 11 1 0.000014864 0.000008089 0.000008260 12 1 0.000009836 0.000010204 -0.000017068 13 1 0.000001822 0.000004419 0.000003247 14 1 0.000015859 -0.000013770 0.000002107 15 1 0.000001211 0.000010009 0.000005237 16 1 -0.000003620 -0.000021457 -0.000013685 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088950 RMS 0.000020433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080129 RMS 0.000011182 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00188 0.00283 0.01196 0.01470 0.02059 Eigenvalues --- 0.02283 0.02654 0.03520 0.04126 0.04640 Eigenvalues --- 0.05234 0.05439 0.05771 0.06835 0.07182 Eigenvalues --- 0.07549 0.09022 0.09687 0.09999 0.11505 Eigenvalues --- 0.11600 0.13823 0.14470 0.16014 0.16229 Eigenvalues --- 0.17704 0.19344 0.20216 0.25335 0.27513 Eigenvalues --- 0.28126 0.30187 0.31579 0.31585 0.31595 Eigenvalues --- 0.31613 0.31638 0.32155 0.33139 0.37232 Eigenvalues --- 0.37267 0.573961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D50 D46 D38 D44 1 0.27692 0.23847 0.23571 0.23411 0.19574 D41 D16 D17 D43 D13 1 0.18939 -0.18572 -0.18567 0.18537 -0.18175 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05037 0.00269 -0.00001 -0.00188 2 R2 0.01580 -0.01588 0.00000 0.00283 3 R3 -0.00652 0.00339 -0.00001 0.01196 4 R4 -0.00147 0.00022 0.00000 0.01470 5 R5 0.10487 -0.01198 0.00000 0.02059 6 R6 -0.00160 -0.01622 0.00000 0.02283 7 R7 -0.00372 -0.00406 0.00001 0.02654 8 R8 -0.00556 -0.01168 0.00000 0.03520 9 R9 -0.00370 0.00008 0.00000 0.04126 10 R10 -0.07945 0.01426 0.00000 0.04640 11 R11 -0.00150 0.00116 0.00001 0.05234 12 R12 0.00653 -0.00137 -0.00001 0.05439 13 R13 0.01757 0.00526 0.00001 0.05771 14 R14 0.10610 -0.00023 -0.00001 0.06835 15 R15 -0.00121 -0.00336 -0.00001 0.07182 16 R16 -0.00114 0.00273 0.00000 0.07549 17 R17 0.10284 -0.01462 -0.00002 0.09022 18 R18 -0.00117 -0.00007 0.00000 0.09687 19 R19 0.00184 0.00232 -0.00001 0.09999 20 A1 -0.03477 -0.02310 0.00001 0.11505 21 A2 0.03542 0.01770 0.00001 0.11600 22 A3 0.04442 0.00479 0.00002 0.13823 23 A4 0.05769 -0.10311 -0.00001 0.14470 24 A5 0.06768 -0.00223 -0.00001 0.16014 25 A6 -0.00638 -0.00040 0.00000 0.16229 26 A7 -0.11310 0.00454 0.00001 0.17704 27 A8 0.06699 0.03199 -0.00001 0.19344 28 A9 -0.09688 0.06631 -0.00005 0.20216 29 A10 0.04521 -0.00969 0.00000 0.25335 30 A11 -0.01919 0.01211 0.00002 0.27513 31 A12 -0.02470 -0.00219 0.00001 0.28126 32 A13 -0.01058 -0.01309 -0.00003 0.30187 33 A14 0.00274 0.00895 0.00000 0.31579 34 A15 0.00798 0.00403 0.00001 0.31585 35 A16 0.01394 -0.00084 0.00000 0.31595 36 A17 -0.00802 -0.00750 0.00001 0.31613 37 A18 0.00004 -0.00795 0.00000 0.31638 38 A19 -0.20006 0.02011 0.00002 0.32155 39 A20 0.12500 -0.00861 0.00001 0.33139 40 A21 0.06656 0.00509 0.00000 0.37232 41 A22 0.04331 0.01121 0.00000 0.37267 42 A23 0.06775 -0.00897 0.00008 0.57396 43 A24 0.09088 -0.00342 0.000001000.00000 44 A25 0.00809 0.01091 0.000001000.00000 45 A26 -0.06323 0.00302 0.000001000.00000 46 A27 0.03360 0.00240 0.000001000.00000 47 A28 0.07163 0.01119 0.000001000.00000 48 A29 0.06931 -0.02865 0.000001000.00000 49 A30 -0.17861 -0.00491 0.000001000.00000 50 A31 0.01230 -0.01347 0.000001000.00000 51 A32 -0.02417 -0.00303 0.000001000.00000 52 A33 0.06428 0.00023 0.000001000.00000 53 A34 0.01595 0.04757 0.000001000.00000 54 A35 0.01429 0.01243 0.000001000.00000 55 A36 0.09997 0.00334 0.000001000.00000 56 A37 -0.05522 -0.08721 0.000001000.00000 57 A38 0.06614 0.03335 0.000001000.00000 58 A39 -0.18064 0.00124 0.000001000.00000 59 D1 -0.09208 0.10755 0.000001000.00000 60 D2 -0.05288 0.11437 0.000001000.00000 61 D3 -0.00209 0.10116 0.000001000.00000 62 D4 0.03711 0.10797 0.000001000.00000 63 D5 -0.09262 0.11924 0.000001000.00000 64 D6 -0.05343 0.12605 0.000001000.00000 65 D7 -0.11892 0.09680 0.000001000.00000 66 D8 -0.07972 0.10361 0.000001000.00000 67 D9 -0.00215 -0.17218 0.000001000.00000 68 D10 -0.01103 -0.17689 0.000001000.00000 69 D11 0.18187 -0.17683 0.000001000.00000 70 D12 -0.07419 -0.17704 0.000001000.00000 71 D13 -0.08307 -0.18175 0.000001000.00000 72 D14 0.10983 -0.18169 0.000001000.00000 73 D15 0.02736 -0.18101 0.000001000.00000 74 D16 0.01848 -0.18572 0.000001000.00000 75 D17 0.21138 -0.18567 0.000001000.00000 76 D18 0.09174 0.00380 0.000001000.00000 77 D19 0.08636 0.00815 0.000001000.00000 78 D20 0.05112 -0.00353 0.000001000.00000 79 D21 0.04575 0.00082 0.000001000.00000 80 D22 -0.02917 -0.03365 0.000001000.00000 81 D23 -0.27013 -0.01406 0.000001000.00000 82 D24 -0.19231 -0.01762 0.000001000.00000 83 D25 -0.02401 -0.03779 0.000001000.00000 84 D26 -0.26498 -0.01820 0.000001000.00000 85 D27 -0.18715 -0.02177 0.000001000.00000 86 D28 -0.05292 -0.04260 0.000001000.00000 87 D29 -0.05537 -0.03732 0.000001000.00000 88 D30 -0.17973 -0.05007 0.000001000.00000 89 D31 0.06762 -0.04494 0.000001000.00000 90 D32 0.06517 -0.03966 0.000001000.00000 91 D33 -0.05919 -0.05241 0.000001000.00000 92 D34 0.03205 -0.05812 0.000001000.00000 93 D35 0.02960 -0.05284 0.000001000.00000 94 D36 -0.09476 -0.06559 0.000001000.00000 95 D37 0.07292 0.14657 0.000001000.00000 96 D38 0.13212 0.23411 0.000001000.00000 97 D39 0.06067 0.14256 0.000001000.00000 98 D40 -0.09117 0.15292 0.000001000.00000 99 D41 0.04781 0.18939 0.000001000.00000 100 D42 0.10701 0.27692 0.000001000.00000 101 D43 0.03556 0.18537 0.000001000.00000 102 D44 -0.11629 0.19574 0.000001000.00000 103 D45 0.00152 0.14818 0.000001000.00000 104 D46 0.06072 0.23571 0.000001000.00000 105 D47 -0.01073 0.14416 0.000001000.00000 106 D48 -0.16257 0.15453 0.000001000.00000 107 D49 0.23580 0.15094 0.000001000.00000 108 D50 0.29500 0.23847 0.000001000.00000 109 D51 0.22355 0.14692 0.000001000.00000 110 D52 0.07171 0.15728 0.000001000.00000 RFO step: Lambda0=8.638512012D-08 Lambda=-7.44358744D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048286 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86070 -0.00001 0.00000 -0.00002 -0.00002 2.86067 R2 2.95581 0.00001 0.00000 -0.00006 -0.00006 2.95576 R3 2.04672 -0.00001 0.00000 -0.00001 -0.00001 2.04671 R4 2.05429 0.00000 0.00000 0.00001 0.00001 2.05429 R5 4.10567 -0.00001 0.00000 -0.00023 -0.00023 4.10544 R6 2.48904 0.00008 0.00000 0.00005 0.00005 2.48909 R7 2.02906 0.00001 0.00000 0.00001 0.00001 2.02907 R8 2.86078 0.00003 0.00000 0.00002 0.00002 2.86080 R9 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02854 R10 2.92416 -0.00001 0.00000 0.00001 0.00001 2.92416 R11 2.05490 0.00000 0.00000 0.00001 0.00001 2.05491 R12 2.04705 0.00001 0.00000 0.00000 0.00000 2.04706 R13 2.93686 0.00002 0.00000 0.00010 0.00010 2.93696 R14 4.10251 0.00000 0.00000 0.00002 0.00002 4.10253 R15 2.04851 0.00000 0.00000 -0.00001 -0.00001 2.04850 R16 2.04704 -0.00001 0.00000 -0.00001 -0.00001 2.04703 R17 4.11935 0.00000 0.00000 -0.00014 -0.00014 4.11920 R18 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R19 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 A1 1.97319 0.00001 0.00000 -0.00009 -0.00009 1.97310 A2 1.93081 -0.00001 0.00000 0.00001 0.00001 1.93082 A3 1.88722 -0.00001 0.00000 0.00005 0.00005 1.88727 A4 1.98409 0.00001 0.00000 -0.00064 -0.00064 1.98345 A5 1.91151 0.00000 0.00000 -0.00006 -0.00006 1.91145 A6 1.89377 0.00000 0.00000 0.00003 0.00003 1.89381 A7 1.86358 0.00001 0.00000 0.00008 0.00008 1.86366 A8 1.46728 -0.00001 0.00000 0.00011 0.00011 1.46738 A9 2.25898 0.00000 0.00000 0.00047 0.00047 2.25945 A10 2.09682 -0.00003 0.00000 -0.00015 -0.00015 2.09668 A11 2.06595 0.00000 0.00000 0.00007 0.00007 2.06602 A12 2.11979 0.00002 0.00000 0.00009 0.00009 2.11988 A13 2.08415 0.00001 0.00000 -0.00004 -0.00004 2.08411 A14 2.12117 0.00000 0.00000 0.00003 0.00003 2.12120 A15 2.07747 0.00000 0.00000 0.00002 0.00002 2.07749 A16 1.89097 0.00001 0.00000 0.00009 0.00009 1.89106 A17 1.92731 0.00001 0.00000 -0.00001 -0.00001 1.92730 A18 1.93515 0.00000 0.00000 0.00005 0.00005 1.93521 A19 1.91382 -0.00002 0.00000 -0.00008 -0.00008 1.91374 A20 1.91941 0.00000 0.00000 0.00001 0.00001 1.91941 A21 1.87733 0.00000 0.00000 -0.00007 -0.00007 1.87726 A22 1.95515 -0.00001 0.00000 0.00000 0.00000 1.95515 A23 1.92609 0.00000 0.00000 -0.00006 -0.00006 1.92604 A24 1.87651 0.00001 0.00000 0.00008 0.00008 1.87659 A25 2.44269 -0.00001 0.00000 -0.00001 -0.00001 2.44268 A26 1.91477 0.00001 0.00000 0.00005 0.00005 1.91482 A27 1.90966 -0.00001 0.00000 -0.00007 -0.00007 1.90959 A28 1.65710 0.00000 0.00000 0.00006 0.00006 1.65716 A29 1.59559 0.00001 0.00000 -0.00003 -0.00003 1.59556 A30 1.87972 0.00000 0.00000 0.00000 0.00000 1.87972 A31 1.98797 0.00002 0.00000 0.00002 0.00002 1.98799 A32 1.89017 0.00000 0.00000 0.00003 0.00003 1.89020 A33 1.90164 -0.00001 0.00000 -0.00013 -0.00013 1.90151 A34 2.37659 0.00001 0.00000 0.00039 0.00039 2.37697 A35 1.91170 -0.00001 0.00000 0.00003 0.00003 1.91173 A36 1.89902 0.00001 0.00000 0.00004 0.00004 1.89907 A37 1.85030 0.00000 0.00000 -0.00050 -0.00050 1.84980 A38 1.46090 -0.00001 0.00000 0.00007 0.00007 1.46097 A39 1.86977 0.00000 0.00000 0.00000 0.00000 1.86977 D1 0.70236 -0.00001 0.00000 0.00048 0.00048 0.70284 D2 -2.47641 0.00000 0.00000 0.00063 0.00063 -2.47578 D3 2.85343 -0.00001 0.00000 0.00034 0.00034 2.85377 D4 -0.32534 0.00000 0.00000 0.00049 0.00049 -0.32485 D5 -1.39471 -0.00001 0.00000 0.00046 0.00046 -1.39425 D6 1.70970 -0.00001 0.00000 0.00061 0.00061 1.71031 D7 1.23811 0.00000 0.00000 0.00046 0.00046 1.23857 D8 -1.94066 0.00000 0.00000 0.00061 0.00061 -1.94005 D9 -0.42270 -0.00001 0.00000 -0.00116 -0.00116 -0.42387 D10 -2.55415 0.00000 0.00000 -0.00123 -0.00123 -2.55538 D11 1.70086 0.00000 0.00000 -0.00119 -0.00119 1.69967 D12 -2.58441 0.00000 0.00000 -0.00106 -0.00106 -2.58547 D13 1.56733 0.00000 0.00000 -0.00113 -0.00113 1.56620 D14 -0.46085 0.00001 0.00000 -0.00109 -0.00109 -0.46193 D15 1.67062 -0.00001 0.00000 -0.00114 -0.00114 1.66948 D16 -0.46083 0.00000 0.00000 -0.00121 -0.00121 -0.46204 D17 -2.48901 0.00000 0.00000 -0.00116 -0.00116 -2.49017 D18 -0.06430 0.00000 0.00000 0.00025 0.00025 -0.06405 D19 3.10748 -0.00001 0.00000 0.00009 0.00009 3.10757 D20 3.11564 -0.00001 0.00000 0.00009 0.00009 3.11573 D21 0.00423 -0.00001 0.00000 -0.00006 -0.00006 0.00417 D22 -0.79118 0.00000 0.00000 -0.00033 -0.00033 -0.79151 D23 1.30507 -0.00001 0.00000 -0.00038 -0.00038 1.30469 D24 -2.89906 -0.00001 0.00000 -0.00043 -0.00043 -2.89948 D25 2.32099 0.00001 0.00000 -0.00018 -0.00018 2.32081 D26 -1.86595 -0.00001 0.00000 -0.00022 -0.00022 -1.86617 D27 0.21311 0.00000 0.00000 -0.00027 -0.00027 0.21284 D28 0.98260 -0.00001 0.00000 -0.00043 -0.00043 0.98217 D29 3.12156 0.00000 0.00000 -0.00041 -0.00041 3.12115 D30 -1.11603 0.00000 0.00000 -0.00040 -0.00040 -1.11643 D31 -1.12205 -0.00001 0.00000 -0.00043 -0.00043 -1.12248 D32 1.01690 -0.00001 0.00000 -0.00041 -0.00041 1.01649 D33 3.06250 0.00000 0.00000 -0.00040 -0.00040 3.06210 D34 3.10022 0.00000 0.00000 -0.00031 -0.00031 3.09991 D35 -1.04401 0.00000 0.00000 -0.00029 -0.00029 -1.04430 D36 1.00158 0.00001 0.00000 -0.00028 -0.00028 1.00131 D37 -0.38558 0.00000 0.00000 0.00111 0.00111 -0.38446 D38 -0.75124 0.00000 0.00000 0.00159 0.00159 -0.74965 D39 1.73396 0.00000 0.00000 0.00119 0.00119 1.73515 D40 -2.51058 0.00000 0.00000 0.00123 0.00123 -2.50935 D41 -0.35542 0.00000 0.00000 0.00134 0.00134 -0.35408 D42 -0.72109 -0.00001 0.00000 0.00182 0.00182 -0.71927 D43 1.76412 0.00000 0.00000 0.00141 0.00141 1.76553 D44 -2.48043 0.00000 0.00000 0.00146 0.00146 -2.47897 D45 -2.53095 0.00000 0.00000 0.00115 0.00115 -2.52980 D46 -2.89662 -0.00001 0.00000 0.00163 0.00163 -2.89498 D47 -0.41141 0.00000 0.00000 0.00123 0.00123 -0.41018 D48 1.62723 0.00000 0.00000 0.00127 0.00127 1.62850 D49 1.69364 0.00000 0.00000 0.00116 0.00116 1.69481 D50 1.32797 0.00000 0.00000 0.00164 0.00164 1.32962 D51 -2.47000 0.00000 0.00000 0.00124 0.00124 -2.46877 D52 -0.43137 0.00000 0.00000 0.00128 0.00128 -0.43009 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002278 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy= 5.988289D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603378 0.068750 0.136010 2 6 0 -0.866372 0.390301 -0.031433 3 6 0 -1.264760 1.643600 -0.105323 4 6 0 -0.252363 2.756592 0.062330 5 6 0 0.645038 2.419915 1.277142 6 6 0 1.332361 1.034030 1.127619 7 1 0 0.734986 -0.954772 0.464831 8 1 0 1.080391 0.149428 -0.837489 9 1 0 -1.559864 -0.424425 -0.122006 10 1 0 -2.297177 1.896667 -0.254923 11 1 0 0.360976 2.849419 -0.830792 12 1 0 -0.746611 3.707597 0.219658 13 1 0 1.397339 3.188194 1.414591 14 1 0 0.013948 2.415676 2.157551 15 1 0 2.350811 1.169948 0.783310 16 1 0 1.385041 0.563461 2.101729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513803 0.000000 3 C 2.455266 1.317168 0.000000 4 C 2.821740 2.446453 1.513871 0.000000 5 C 2.613789 2.848871 2.482177 1.547401 0.000000 6 C 1.564118 2.567531 2.938836 2.571655 1.554171 7 H 1.083071 2.149383 3.328002 3.861488 3.472240 8 H 1.087084 2.120762 2.875473 3.063203 3.133099 9 H 2.233699 1.073737 2.089041 3.444184 3.861279 10 H 3.450700 2.089567 1.073457 2.240845 3.358220 11 H 2.953910 2.862275 2.150191 1.087413 2.169920 12 H 3.882097 3.328941 2.152714 1.083257 2.170965 13 H 3.463534 3.878606 3.432591 2.176329 1.084021 14 H 3.153111 3.109463 2.711419 2.139415 1.083241 15 H 2.164522 3.409095 3.753181 3.132694 2.171624 16 H 2.172506 3.106320 3.613755 3.413219 2.161936 6 7 8 9 10 6 C 0.000000 7 H 2.179788 0.000000 8 H 2.169714 1.742010 0.000000 9 H 3.471832 2.427341 2.795026 0.000000 10 H 3.978582 4.224070 3.847102 2.439009 0.000000 11 H 2.841584 4.036136 2.794200 3.861354 2.881864 12 H 3.506349 4.898258 4.137157 4.225130 2.430833 13 H 2.174166 4.301735 3.795579 4.914997 4.254970 14 H 2.169774 3.839937 3.904285 3.967296 3.380932 15 H 1.083634 2.688262 2.298352 4.319144 4.817660 16 H 1.083098 2.325303 2.983829 3.820128 4.570556 11 12 13 14 15 11 H 0.000000 12 H 1.751190 0.000000 13 H 2.496109 2.508818 0.000000 14 H 3.039532 2.450090 1.750012 0.000000 15 H 3.063559 4.043686 2.319686 2.983505 0.000000 16 H 3.856681 4.239308 2.713215 2.305149 1.743206 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 -1.123175 -0.889852 0.279218 2 6 0 0.201600 -1.433892 -0.211281 3 6 0 1.290835 -0.698219 -0.125950 4 6 0 1.190212 0.722169 0.388031 5 6 0 -0.015221 1.405299 -0.300964 6 6 0 -1.336518 0.617671 -0.079009 7 1 0 -1.945195 -1.475114 -0.114221 8 1 0 -1.152486 -0.995004 1.360807 9 1 0 0.231366 -2.437009 -0.593097 10 1 0 2.247159 -1.072691 -0.438240 11 1 0 1.045971 0.726424 1.465827 12 1 0 2.098260 1.274106 0.177652 13 1 0 -0.129974 2.420977 0.060052 14 1 0 0.200455 1.455069 -1.361350 15 1 0 -1.904226 1.080180 0.719776 16 1 0 -1.937724 0.683998 -0.977482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6550226 4.5635802 2.6038149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8827480864 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720172686 A.U. after 8 cycles Convg = 0.1938D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005151 -0.000008194 0.000001025 2 6 0.000005600 -0.000051436 -0.000017409 3 6 -0.000014743 0.000035305 0.000013301 4 6 -0.000003855 -0.000000461 0.000015076 5 6 -0.000009252 0.000025698 -0.000000985 6 6 -0.000000619 0.000003170 -0.000010743 7 1 -0.000003399 0.000009044 0.000013891 8 1 -0.000005205 -0.000002511 -0.000003031 9 1 -0.000000444 -0.000007363 0.000000930 10 1 0.000000310 0.000000098 -0.000003957 11 1 0.000009053 0.000001356 0.000008241 12 1 0.000005579 0.000005432 -0.000012775 13 1 0.000003301 0.000003065 0.000005097 14 1 0.000010121 -0.000007267 -0.000001262 15 1 0.000001121 0.000005854 0.000003498 16 1 -0.000002718 -0.000011788 -0.000010896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051436 RMS 0.000012181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047338 RMS 0.000006711 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00024 0.00160 0.01208 0.01485 0.02062 Eigenvalues --- 0.02274 0.02595 0.03520 0.04135 0.04640 Eigenvalues --- 0.05241 0.05436 0.05754 0.06821 0.07150 Eigenvalues --- 0.07546 0.09086 0.09669 0.09978 0.11482 Eigenvalues --- 0.11594 0.13819 0.14478 0.16018 0.16228 Eigenvalues --- 0.17698 0.19359 0.20226 0.25343 0.27538 Eigenvalues --- 0.28134 0.30219 0.31579 0.31586 0.31595 Eigenvalues --- 0.31623 0.31638 0.32179 0.33137 0.37232 Eigenvalues --- 0.37269 0.575791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D50 D46 D38 D44 1 0.27239 0.23920 0.23504 0.23357 0.21121 D43 D41 D10 D52 D16 1 0.20482 0.19754 -0.17893 0.17802 -0.17714 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05041 0.00083 0.00000 -0.00024 2 R2 0.01579 -0.00958 0.00000 0.00160 3 R3 -0.00654 0.00054 -0.00001 0.01208 4 R4 -0.00147 0.00030 0.00000 0.01485 5 R5 0.10489 -0.02426 0.00000 0.02062 6 R6 -0.00156 -0.00253 0.00000 0.02274 7 R7 -0.00372 -0.00154 0.00001 0.02595 8 R8 -0.00557 -0.00351 0.00000 0.03520 9 R9 -0.00369 0.00006 0.00000 0.04135 10 R10 -0.07950 0.00507 0.00000 0.04640 11 R11 -0.00150 0.00050 0.00001 0.05241 12 R12 0.00655 -0.00057 -0.00001 0.05436 13 R13 0.01754 0.01083 0.00001 0.05754 14 R14 0.10607 0.00257 -0.00001 0.06821 15 R15 -0.00121 -0.00086 0.00000 0.07150 16 R16 -0.00114 -0.00047 0.00000 0.07546 17 R17 0.10285 -0.01966 -0.00002 0.09086 18 R18 -0.00117 0.00003 0.00000 0.09669 19 R19 0.00181 -0.00039 0.00000 0.09978 20 A1 -0.03482 -0.01789 0.00001 0.11482 21 A2 0.03548 0.00878 0.00001 0.11594 22 A3 0.04444 0.00737 0.00002 0.13819 23 A4 0.05771 -0.09774 -0.00001 0.14478 24 A5 0.06770 -0.00838 -0.00001 0.16018 25 A6 -0.00640 0.00559 0.00000 0.16228 26 A7 -0.11313 0.00610 0.00001 0.17698 27 A8 0.06696 0.02040 0.00000 0.19359 28 A9 -0.09687 0.06920 -0.00002 0.20226 29 A10 0.04525 -0.01480 -0.00001 0.25343 30 A11 -0.01922 0.01047 0.00001 0.27538 31 A12 -0.02472 0.00468 0.00001 0.28134 32 A13 -0.01057 -0.00893 -0.00002 0.30219 33 A14 0.00274 0.00648 0.00000 0.31579 34 A15 0.00796 0.00288 0.00000 0.31586 35 A16 0.01389 0.01015 0.00000 0.31595 36 A17 -0.00800 -0.00624 0.00001 0.31623 37 A18 0.00006 0.00085 0.00000 0.31638 38 A19 -0.20006 -0.00228 0.00001 0.32179 39 A20 0.12500 -0.00108 0.00000 0.33137 40 A21 0.06657 -0.00161 0.00000 0.37232 41 A22 0.04333 0.00604 0.00000 0.37269 42 A23 0.06777 -0.00669 0.00005 0.57579 43 A24 0.09087 0.00349 0.000001000.00000 44 A25 0.00813 0.00427 0.000001000.00000 45 A26 -0.06324 0.00410 0.000001000.00000 46 A27 0.03358 -0.00382 0.000001000.00000 47 A28 0.07162 0.01251 0.000001000.00000 48 A29 0.06932 -0.01708 0.000001000.00000 49 A30 -0.17861 -0.00355 0.000001000.00000 50 A31 0.01232 -0.00265 0.000001000.00000 51 A32 -0.02417 0.00254 0.000001000.00000 52 A33 0.06432 -0.01114 0.000001000.00000 53 A34 0.01589 0.05317 0.000001000.00000 54 A35 0.01432 0.00789 0.000001000.00000 55 A36 0.09991 0.00333 0.000001000.00000 56 A37 -0.05518 -0.07768 0.000001000.00000 57 A38 0.06611 0.01839 0.000001000.00000 58 A39 -0.18067 0.00005 0.000001000.00000 59 D1 -0.09218 0.08180 0.000001000.00000 60 D2 -0.05299 0.09282 0.000001000.00000 61 D3 -0.00216 0.06443 0.000001000.00000 62 D4 0.03703 0.07544 0.000001000.00000 63 D5 -0.09267 0.08096 0.000001000.00000 64 D6 -0.05348 0.09198 0.000001000.00000 65 D7 -0.11893 0.07548 0.000001000.00000 66 D8 -0.07974 0.08650 0.000001000.00000 67 D9 -0.00204 -0.16872 0.000001000.00000 68 D10 -0.01096 -0.17893 0.000001000.00000 69 D11 0.18194 -0.17439 0.000001000.00000 70 D12 -0.07412 -0.16110 0.000001000.00000 71 D13 -0.08305 -0.17131 0.000001000.00000 72 D14 0.10985 -0.16677 0.000001000.00000 73 D15 0.02746 -0.16693 0.000001000.00000 74 D16 0.01853 -0.17714 0.000001000.00000 75 D17 0.21143 -0.17260 0.000001000.00000 76 D18 0.09175 0.02220 0.000001000.00000 77 D19 0.08637 0.00555 0.000001000.00000 78 D20 0.05114 0.01073 0.000001000.00000 79 D21 0.04577 -0.00593 0.000001000.00000 80 D22 -0.02914 -0.03797 0.000001000.00000 81 D23 -0.27013 -0.03817 0.000001000.00000 82 D24 -0.19227 -0.04366 0.000001000.00000 83 D25 -0.02398 -0.02166 0.000001000.00000 84 D26 -0.26497 -0.02187 0.000001000.00000 85 D27 -0.18711 -0.02736 0.000001000.00000 86 D28 -0.05293 -0.05983 0.000001000.00000 87 D29 -0.05536 -0.05514 0.000001000.00000 88 D30 -0.17972 -0.06101 0.000001000.00000 89 D31 0.06763 -0.05707 0.000001000.00000 90 D32 0.06521 -0.05237 0.000001000.00000 91 D33 -0.05915 -0.05825 0.000001000.00000 92 D34 0.03206 -0.05308 0.000001000.00000 93 D35 0.02963 -0.04839 0.000001000.00000 94 D36 -0.09473 -0.05427 0.000001000.00000 95 D37 0.07288 0.15873 0.000001000.00000 96 D38 0.13208 0.23357 0.000001000.00000 97 D39 0.06067 0.16601 0.000001000.00000 98 D40 -0.09123 0.17239 0.000001000.00000 99 D41 0.04775 0.19754 0.000001000.00000 100 D42 0.10695 0.27239 0.000001000.00000 101 D43 0.03554 0.20482 0.000001000.00000 102 D44 -0.11636 0.21121 0.000001000.00000 103 D45 0.00144 0.16020 0.000001000.00000 104 D46 0.06065 0.23504 0.000001000.00000 105 D47 -0.01077 0.16748 0.000001000.00000 106 D48 -0.16266 0.17386 0.000001000.00000 107 D49 0.23573 0.16436 0.000001000.00000 108 D50 0.29494 0.23920 0.000001000.00000 109 D51 0.22352 0.17163 0.000001000.00000 110 D52 0.07163 0.17802 0.000001000.00000 RFO step: Lambda0=8.044057590D-08 Lambda=-4.44554698D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138125 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86067 0.00000 0.00000 0.00001 0.00001 2.86068 R2 2.95576 0.00001 0.00000 -0.00009 -0.00010 2.95566 R3 2.04671 -0.00001 0.00000 -0.00002 -0.00002 2.04668 R4 2.05429 0.00000 0.00000 0.00001 0.00001 2.05430 R5 4.10544 -0.00001 0.00000 -0.00053 -0.00053 4.10492 R6 2.48909 0.00005 0.00000 0.00010 0.00010 2.48919 R7 2.02907 0.00001 0.00000 -0.00001 -0.00001 2.02906 R8 2.86080 0.00002 0.00000 0.00004 0.00004 2.86084 R9 2.02854 0.00000 0.00000 0.00000 0.00000 2.02853 R10 2.92416 -0.00001 0.00000 0.00002 0.00002 2.92419 R11 2.05491 0.00000 0.00000 0.00001 0.00001 2.05492 R12 2.04706 0.00000 0.00000 -0.00001 -0.00001 2.04705 R13 2.93696 0.00001 0.00000 0.00024 0.00024 2.93720 R14 4.10253 0.00000 0.00000 0.00024 0.00024 4.10277 R15 2.04850 0.00001 0.00000 0.00001 0.00001 2.04851 R16 2.04703 -0.00001 0.00000 -0.00005 -0.00005 2.04698 R17 4.11920 0.00000 0.00000 -0.00037 -0.00037 4.11883 R18 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R19 2.04676 0.00000 0.00000 -0.00003 -0.00003 2.04673 A1 1.97310 0.00000 0.00000 -0.00034 -0.00034 1.97276 A2 1.93082 0.00000 0.00000 0.00012 0.00012 1.93093 A3 1.88727 0.00000 0.00000 0.00017 0.00017 1.88743 A4 1.98345 0.00000 0.00000 -0.00193 -0.00193 1.98152 A5 1.91145 0.00000 0.00000 -0.00020 -0.00020 1.91125 A6 1.89381 0.00000 0.00000 0.00012 0.00012 1.89393 A7 1.86366 0.00000 0.00000 0.00016 0.00016 1.86382 A8 1.46738 0.00000 0.00000 0.00035 0.00035 1.46773 A9 2.25945 0.00000 0.00000 0.00138 0.00138 2.26083 A10 2.09668 -0.00001 0.00000 -0.00046 -0.00046 2.09622 A11 2.06602 0.00000 0.00000 0.00025 0.00025 2.06627 A12 2.11988 0.00001 0.00000 0.00022 0.00022 2.12010 A13 2.08411 0.00000 0.00000 -0.00026 -0.00026 2.08385 A14 2.12120 0.00000 0.00000 0.00015 0.00015 2.12135 A15 2.07749 0.00000 0.00000 0.00011 0.00011 2.07760 A16 1.89106 0.00001 0.00000 0.00014 0.00014 1.89120 A17 1.92730 0.00000 0.00000 -0.00010 -0.00010 1.92720 A18 1.93521 0.00000 0.00000 0.00021 0.00021 1.93541 A19 1.91374 -0.00001 0.00000 -0.00033 -0.00032 1.91342 A20 1.91941 0.00000 0.00000 0.00017 0.00017 1.91958 A21 1.87726 0.00000 0.00000 -0.00010 -0.00010 1.87716 A22 1.95515 -0.00001 0.00000 -0.00011 -0.00011 1.95504 A23 1.92604 0.00000 0.00000 -0.00005 -0.00005 1.92598 A24 1.87659 0.00001 0.00000 0.00017 0.00017 1.87676 A25 2.44268 -0.00001 0.00000 -0.00019 -0.00019 2.44249 A26 1.91482 0.00000 0.00000 0.00013 0.00013 1.91494 A27 1.90959 0.00000 0.00000 -0.00012 -0.00012 1.90948 A28 1.65716 0.00000 0.00000 0.00007 0.00007 1.65723 A29 1.59556 0.00001 0.00000 0.00013 0.00013 1.59569 A30 1.87972 0.00000 0.00000 -0.00001 -0.00001 1.87971 A31 1.98799 0.00001 0.00000 -0.00004 -0.00004 1.98795 A32 1.89020 0.00000 0.00000 0.00009 0.00009 1.89029 A33 1.90151 -0.00001 0.00000 -0.00030 -0.00030 1.90121 A34 2.37697 0.00001 0.00000 0.00104 0.00104 2.37801 A35 1.91173 -0.00001 0.00000 0.00011 0.00011 1.91184 A36 1.89907 0.00000 0.00000 0.00012 0.00012 1.89919 A37 1.84980 0.00000 0.00000 -0.00147 -0.00147 1.84833 A38 1.46097 -0.00001 0.00000 0.00028 0.00028 1.46125 A39 1.86977 0.00000 0.00000 0.00002 0.00002 1.86979 D1 0.70284 0.00000 0.00000 0.00171 0.00171 0.70455 D2 -2.47578 0.00000 0.00000 0.00212 0.00212 -2.47366 D3 2.85377 -0.00001 0.00000 0.00130 0.00129 2.85506 D4 -0.32485 0.00000 0.00000 0.00171 0.00171 -0.32314 D5 -1.39425 -0.00001 0.00000 0.00165 0.00165 -1.39260 D6 1.71031 0.00000 0.00000 0.00207 0.00207 1.71238 D7 1.23857 0.00000 0.00000 0.00160 0.00160 1.24017 D8 -1.94005 0.00000 0.00000 0.00202 0.00201 -1.93804 D9 -0.42387 0.00000 0.00000 -0.00338 -0.00338 -0.42724 D10 -2.55538 0.00000 0.00000 -0.00356 -0.00356 -2.55894 D11 1.69967 0.00000 0.00000 -0.00347 -0.00347 1.69620 D12 -2.58547 0.00000 0.00000 -0.00314 -0.00314 -2.58862 D13 1.56620 0.00000 0.00000 -0.00332 -0.00332 1.56287 D14 -0.46193 0.00000 0.00000 -0.00323 -0.00323 -0.46517 D15 1.66948 0.00000 0.00000 -0.00330 -0.00330 1.66619 D16 -0.46204 0.00000 0.00000 -0.00347 -0.00347 -0.46551 D17 -2.49017 0.00000 0.00000 -0.00339 -0.00339 -2.49355 D18 -0.06405 0.00000 0.00000 0.00054 0.00054 -0.06351 D19 3.10757 0.00000 0.00000 0.00023 0.00023 3.10780 D20 3.11573 0.00000 0.00000 0.00011 0.00011 3.11585 D21 0.00417 -0.00001 0.00000 -0.00020 -0.00020 0.00397 D22 -0.79151 0.00000 0.00000 -0.00120 -0.00119 -0.79271 D23 1.30469 -0.00001 0.00000 -0.00157 -0.00156 1.30313 D24 -2.89948 -0.00001 0.00000 -0.00162 -0.00162 -2.90110 D25 2.32081 0.00000 0.00000 -0.00089 -0.00089 2.31992 D26 -1.86617 0.00000 0.00000 -0.00126 -0.00126 -1.86743 D27 0.21284 0.00000 0.00000 -0.00131 -0.00131 0.21152 D28 0.98217 0.00000 0.00000 -0.00071 -0.00071 0.98146 D29 3.12115 0.00000 0.00000 -0.00066 -0.00066 3.12048 D30 -1.11643 0.00000 0.00000 -0.00061 -0.00061 -1.11704 D31 -1.12248 -0.00001 0.00000 -0.00048 -0.00048 -1.12296 D32 1.01649 0.00000 0.00000 -0.00043 -0.00043 1.01606 D33 3.06210 0.00000 0.00000 -0.00038 -0.00038 3.06172 D34 3.09991 0.00000 0.00000 -0.00026 -0.00026 3.09965 D35 -1.04430 0.00000 0.00000 -0.00022 -0.00022 -1.04452 D36 1.00131 0.00001 0.00000 -0.00016 -0.00016 1.00114 D37 -0.38446 0.00000 0.00000 0.00288 0.00287 -0.38159 D38 -0.74965 0.00000 0.00000 0.00434 0.00434 -0.74531 D39 1.73515 0.00000 0.00000 0.00304 0.00304 1.73819 D40 -2.50935 0.00000 0.00000 0.00320 0.00320 -2.50615 D41 -0.35408 0.00000 0.00000 0.00306 0.00306 -0.35103 D42 -0.71927 0.00000 0.00000 0.00452 0.00452 -0.71475 D43 1.76553 0.00000 0.00000 0.00322 0.00322 1.76875 D44 -2.47897 0.00000 0.00000 0.00338 0.00338 -2.47559 D45 -2.52980 0.00000 0.00000 0.00293 0.00293 -2.52687 D46 -2.89498 0.00000 0.00000 0.00439 0.00439 -2.89059 D47 -0.41018 0.00000 0.00000 0.00310 0.00310 -0.40709 D48 1.62850 0.00000 0.00000 0.00325 0.00325 1.63175 D49 1.69481 0.00000 0.00000 0.00294 0.00294 1.69774 D50 1.32962 0.00000 0.00000 0.00440 0.00440 1.33402 D51 -2.46877 0.00000 0.00000 0.00311 0.00311 -2.46566 D52 -0.43009 0.00000 0.00000 0.00326 0.00326 -0.42682 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.006197 0.001800 NO RMS Displacement 0.001381 0.001200 NO Predicted change in Energy= 1.798574D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603737 0.069420 0.135077 2 6 0 -0.866353 0.389995 -0.031285 3 6 0 -1.265104 1.643274 -0.104536 4 6 0 -0.252446 2.756207 0.062118 5 6 0 0.645388 2.420309 1.276843 6 6 0 1.331711 1.033676 1.128341 7 1 0 0.736460 -0.954458 0.462297 8 1 0 1.080517 0.152274 -0.838358 9 1 0 -1.559589 -0.425015 -0.121221 10 1 0 -2.297670 1.896302 -0.253156 11 1 0 0.360829 2.848043 -0.831154 12 1 0 -0.746281 3.707562 0.218597 13 1 0 1.398213 3.188309 1.413016 14 1 0 0.014902 2.417323 2.157659 15 1 0 2.351046 1.168573 0.786251 16 1 0 1.381762 0.562586 2.102318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513806 0.000000 3 C 2.454994 1.317223 0.000000 4 C 2.820850 2.446337 1.513892 0.000000 5 C 2.613817 2.849339 2.482332 1.547414 0.000000 6 C 1.564068 2.567206 2.938545 2.571672 1.554299 7 H 1.083059 2.149462 3.328028 3.860973 3.472871 8 H 1.087087 2.120891 2.874632 3.060737 3.131675 9 H 2.233861 1.073734 2.089215 3.444185 3.861654 10 H 3.450563 2.089703 1.073454 2.240932 3.358135 11 H 2.951838 2.861427 2.150139 1.087416 2.169696 12 H 3.881443 3.329131 2.152877 1.083253 2.171094 13 H 3.462916 3.878766 3.432689 2.176307 1.084026 14 H 3.154395 3.110972 2.712028 2.139535 1.083216 15 H 2.164545 3.409723 3.754382 3.134186 2.171818 16 H 2.172228 3.104202 3.611647 3.412481 2.162126 6 7 8 9 10 6 C 0.000000 7 H 2.179591 0.000000 8 H 2.169762 1.742107 0.000000 9 H 3.471138 2.427477 2.796016 0.000000 10 H 3.978074 4.224293 3.846588 2.439403 0.000000 11 H 2.841506 4.033997 2.790192 3.860688 2.882275 12 H 3.506474 4.898199 4.134540 4.225535 2.431054 13 H 2.174376 4.301663 3.793036 4.915138 4.254992 14 H 2.169784 3.842370 3.904112 3.968778 3.381048 15 H 1.083635 2.686838 2.299230 4.319270 4.818768 16 H 1.083080 2.325404 2.984406 3.817201 4.567853 11 12 13 14 15 11 H 0.000000 12 H 1.751126 0.000000 13 H 2.495645 2.509006 0.000000 14 H 3.039438 2.450322 1.749989 0.000000 15 H 3.065547 4.045013 2.319496 2.982902 0.000000 16 H 3.856277 4.238850 2.714744 2.304651 1.743205 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 -1.119708 -0.893401 0.280208 2 6 0 0.206355 -1.433315 -0.211381 3 6 0 1.293097 -0.693798 -0.126639 4 6 0 1.187532 0.725905 0.388307 5 6 0 -0.019989 1.405624 -0.300434 6 6 0 -1.338586 0.612773 -0.080126 7 1 0 -1.940235 -1.481899 -0.111484 8 1 0 -1.147297 -0.997066 1.361989 9 1 0 0.239108 -2.436154 -0.593673 10 1 0 2.250566 -1.064649 -0.439733 11 1 0 1.042617 0.728803 1.466021 12 1 0 2.093836 1.281110 0.179032 13 1 0 -0.138511 2.420414 0.061872 14 1 0 0.195862 1.457568 -1.360655 15 1 0 -1.909897 1.073869 0.716905 16 1 0 -1.938252 0.675273 -0.979880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6551661 4.5635778 2.6042538 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.8864908998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.720172664 A.U. after 9 cycles Convg = 0.2404D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002565 0.000001678 0.000001671 2 6 0.000001385 0.000017362 0.000005466 3 6 0.000007887 -0.000012780 -0.000002510 4 6 0.000004094 0.000007249 -0.000010153 5 6 0.000004200 -0.000012377 0.000000490 6 6 -0.000002188 0.000002430 -0.000004270 7 1 -0.000000036 -0.000002902 -0.000001614 8 1 -0.000002257 0.000001319 0.000000562 9 1 -0.000000592 0.000001137 -0.000002371 10 1 0.000001239 -0.000001149 0.000003874 11 1 -0.000004184 0.000000944 -0.000004768 12 1 -0.000003378 -0.000004001 0.000005392 13 1 -0.000000920 -0.000004387 -0.000000014 14 1 -0.000006158 0.000005114 0.000003302 15 1 -0.000000522 -0.000001894 -0.000002438 16 1 -0.000001134 0.000002258 0.000007383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017362 RMS 0.000005116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015684 RMS 0.000002820 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 23 25 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00035 0.00194 0.01196 0.01489 0.02061 Eigenvalues --- 0.02271 0.02571 0.03521 0.04135 0.04641 Eigenvalues --- 0.05239 0.05434 0.05750 0.06815 0.07143 Eigenvalues --- 0.07543 0.09086 0.09666 0.09976 0.11477 Eigenvalues --- 0.11591 0.13805 0.14476 0.16018 0.16229 Eigenvalues --- 0.17700 0.19363 0.20218 0.25345 0.27538 Eigenvalues --- 0.28139 0.30226 0.31579 0.31586 0.31595 Eigenvalues --- 0.31624 0.31638 0.32178 0.33136 0.37232 Eigenvalues --- 0.37270 0.576301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D42 D50 D46 D38 D44 1 0.27891 0.23782 0.23244 0.23208 0.21792 D43 D41 D52 D16 D10 1 0.21159 0.20491 0.17682 -0.17617 -0.17544 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.05053 -0.00009 0.00000 -0.00035 2 R2 0.01576 -0.01161 0.00000 0.00194 3 R3 -0.00659 0.00110 0.00000 0.01196 4 R4 -0.00147 0.00015 0.00000 0.01489 5 R5 0.10494 -0.02372 0.00000 0.02061 6 R6 -0.00146 -0.00444 0.00000 0.02271 7 R7 -0.00372 -0.00151 0.00000 0.02571 8 R8 -0.00560 -0.00448 0.00000 0.03521 9 R9 -0.00369 -0.00020 0.00000 0.04135 10 R10 -0.07960 0.00645 0.00000 0.04641 11 R11 -0.00150 0.00077 0.00000 0.05239 12 R12 0.00658 -0.00072 0.00000 0.05434 13 R13 0.01747 0.00990 0.00000 0.05750 14 R14 0.10597 -0.00055 0.00000 0.06815 15 R15 -0.00121 -0.00158 0.00000 0.07143 16 R16 -0.00114 0.00072 0.00000 0.07543 17 R17 0.10288 -0.01975 0.00001 0.09086 18 R18 -0.00118 0.00006 0.00000 0.09666 19 R19 0.00170 0.00086 0.00000 0.09976 20 A1 -0.03496 -0.01837 -0.00001 0.11477 21 A2 0.03566 0.00944 0.00000 0.11591 22 A3 0.04450 0.00575 -0.00001 0.13805 23 A4 0.05775 -0.09669 0.00001 0.14476 24 A5 0.06777 -0.00744 0.00000 0.16018 25 A6 -0.00647 0.00532 0.00000 0.16229 26 A7 -0.11320 0.00688 0.00000 0.17700 27 A8 0.06685 0.02110 0.00000 0.19363 28 A9 -0.09685 0.06860 0.00001 0.20218 29 A10 0.04538 -0.01280 0.00001 0.25345 30 A11 -0.01931 0.00984 0.00000 0.27538 31 A12 -0.02478 0.00325 -0.00001 0.28139 32 A13 -0.01052 -0.00668 0.00001 0.30226 33 A14 0.00273 0.00518 0.00000 0.31579 34 A15 0.00793 0.00185 0.00000 0.31586 35 A16 0.01376 0.00855 0.00000 0.31595 36 A17 -0.00796 -0.00549 -0.00001 0.31624 37 A18 0.00008 -0.00201 0.00000 0.31638 38 A19 -0.20009 0.00372 -0.00001 0.32178 39 A20 0.12500 -0.00417 0.00000 0.33136 40 A21 0.06661 -0.00071 0.00000 0.37232 41 A22 0.04338 0.00890 0.00000 0.37270 42 A23 0.06782 -0.00699 -0.00002 0.57630 43 A24 0.09085 0.00178 0.000001000.00000 44 A25 0.00820 0.00778 0.000001000.00000 45 A26 -0.06325 0.00345 0.000001000.00000 46 A27 0.03353 -0.00316 0.000001000.00000 47 A28 0.07163 0.01543 0.000001000.00000 48 A29 0.06934 -0.02381 0.000001000.00000 49 A30 -0.17862 -0.00456 0.000001000.00000 50 A31 0.01240 -0.00243 0.000001000.00000 51 A32 -0.02417 0.00166 0.000001000.00000 52 A33 0.06442 -0.01012 0.000001000.00000 53 A34 0.01571 0.05238 0.000001000.00000 54 A35 0.01440 0.00842 0.000001000.00000 55 A36 0.09975 0.00224 0.000001000.00000 56 A37 -0.05506 -0.07739 0.000001000.00000 57 A38 0.06601 0.01925 0.000001000.00000 58 A39 -0.18074 0.00027 0.000001000.00000 59 D1 -0.09246 0.07883 0.000001000.00000 60 D2 -0.05331 0.08790 0.000001000.00000 61 D3 -0.00236 0.06284 0.000001000.00000 62 D4 0.03679 0.07191 0.000001000.00000 63 D5 -0.09282 0.07973 0.000001000.00000 64 D6 -0.05367 0.08881 0.000001000.00000 65 D7 -0.11896 0.07239 0.000001000.00000 66 D8 -0.07981 0.08146 0.000001000.00000 67 D9 -0.00169 -0.16506 0.000001000.00000 68 D10 -0.01077 -0.17544 0.000001000.00000 69 D11 0.18214 -0.17123 0.000001000.00000 70 D12 -0.07391 -0.15867 0.000001000.00000 71 D13 -0.08299 -0.16905 0.000001000.00000 72 D14 0.10992 -0.16484 0.000001000.00000 73 D15 0.02775 -0.16579 0.000001000.00000 74 D16 0.01867 -0.17617 0.000001000.00000 75 D17 0.21158 -0.17196 0.000001000.00000 76 D18 0.09176 0.02157 0.000001000.00000 77 D19 0.08637 0.00737 0.000001000.00000 78 D20 0.05120 0.01208 0.000001000.00000 79 D21 0.04580 -0.00212 0.000001000.00000 80 D22 -0.02905 -0.03263 0.000001000.00000 81 D23 -0.27012 -0.02605 0.000001000.00000 82 D24 -0.19217 -0.03175 0.000001000.00000 83 D25 -0.02387 -0.01873 0.000001000.00000 84 D26 -0.26493 -0.01214 0.000001000.00000 85 D27 -0.18699 -0.01784 0.000001000.00000 86 D28 -0.05296 -0.06421 0.000001000.00000 87 D29 -0.05535 -0.05858 0.000001000.00000 88 D30 -0.17969 -0.06683 0.000001000.00000 89 D31 0.06762 -0.06496 0.000001000.00000 90 D32 0.06524 -0.05933 0.000001000.00000 91 D33 -0.05911 -0.06758 0.000001000.00000 92 D34 0.03206 -0.06385 0.000001000.00000 93 D35 0.02968 -0.05822 0.000001000.00000 94 D36 -0.09467 -0.06646 0.000001000.00000 95 D37 0.07276 0.15808 0.000001000.00000 96 D38 0.13197 0.23208 0.000001000.00000 97 D39 0.06066 0.16476 0.000001000.00000 98 D40 -0.09138 0.17109 0.000001000.00000 99 D41 0.04762 0.20491 0.000001000.00000 100 D42 0.10683 0.27891 0.000001000.00000 101 D43 0.03552 0.21159 0.000001000.00000 102 D44 -0.11651 0.21792 0.000001000.00000 103 D45 0.00123 0.15844 0.000001000.00000 104 D46 0.06044 0.23244 0.000001000.00000 105 D47 -0.01087 0.16512 0.000001000.00000 106 D48 -0.16290 0.17145 0.000001000.00000 107 D49 0.23556 0.16382 0.000001000.00000 108 D50 0.29477 0.23782 0.000001000.00000 109 D51 0.22346 0.17050 0.000001000.00000 110 D52 0.07143 0.17682 0.000001000.00000 RFO step: Lambda0=4.291879901D-09 Lambda=-1.18729416D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032269 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86068 0.00000 0.00000 -0.00002 -0.00002 2.86066 R2 2.95566 -0.00001 0.00000 -0.00001 -0.00001 2.95565 R3 2.04668 0.00000 0.00000 0.00001 0.00001 2.04669 R4 2.05430 0.00000 0.00000 0.00000 0.00000 2.05429 R5 4.10492 0.00000 0.00000 0.00009 0.00009 4.10501 R6 2.48919 -0.00002 0.00000 -0.00004 -0.00004 2.48915 R7 2.02906 0.00000 0.00000 0.00000 0.00000 2.02907 R8 2.86084 -0.00001 0.00000 -0.00002 -0.00002 2.86082 R9 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R10 2.92419 0.00000 0.00000 0.00001 0.00001 2.92420 R11 2.05492 0.00000 0.00000 0.00000 0.00000 2.05492 R12 2.04705 0.00000 0.00000 0.00000 0.00000 2.04705 R13 2.93720 -0.00001 0.00000 -0.00005 -0.00005 2.93714 R14 4.10277 0.00000 0.00000 -0.00010 -0.00010 4.10267 R15 2.04851 0.00000 0.00000 -0.00001 -0.00001 2.04850 R16 2.04698 0.00001 0.00000 0.00003 0.00003 2.04701 R17 4.11883 0.00000 0.00000 0.00006 0.00006 4.11889 R18 2.04777 0.00000 0.00000 0.00000 0.00000 2.04777 R19 2.04673 0.00000 0.00000 0.00002 0.00002 2.04675 A1 1.97276 0.00000 0.00000 0.00007 0.00007 1.97283 A2 1.93093 0.00000 0.00000 -0.00003 -0.00003 1.93091 A3 1.88743 0.00000 0.00000 -0.00005 -0.00005 1.88738 A4 1.98152 0.00000 0.00000 0.00042 0.00042 1.98194 A5 1.91125 0.00000 0.00000 0.00004 0.00004 1.91130 A6 1.89393 0.00000 0.00000 -0.00002 -0.00002 1.89391 A7 1.86382 0.00000 0.00000 -0.00002 -0.00002 1.86379 A8 1.46773 0.00000 0.00000 -0.00008 -0.00008 1.46765 A9 2.26083 0.00000 0.00000 -0.00028 -0.00028 2.26054 A10 2.09622 0.00001 0.00000 0.00014 0.00014 2.09635 A11 2.06627 0.00000 0.00000 -0.00007 -0.00007 2.06620 A12 2.12010 0.00000 0.00000 -0.00007 -0.00007 2.12003 A13 2.08385 0.00000 0.00000 0.00010 0.00010 2.08396 A14 2.12135 0.00000 0.00000 -0.00006 -0.00006 2.12130 A15 2.07760 0.00000 0.00000 -0.00004 -0.00004 2.07756 A16 1.89120 -0.00001 0.00000 -0.00003 -0.00003 1.89117 A17 1.92720 0.00000 0.00000 0.00003 0.00003 1.92723 A18 1.93541 0.00000 0.00000 -0.00009 -0.00009 1.93532 A19 1.91342 0.00001 0.00000 0.00014 0.00014 1.91356 A20 1.91958 0.00000 0.00000 -0.00008 -0.00008 1.91950 A21 1.87716 0.00000 0.00000 0.00003 0.00003 1.87719 A22 1.95504 0.00000 0.00000 0.00008 0.00008 1.95512 A23 1.92598 0.00000 0.00000 0.00000 0.00000 1.92598 A24 1.87676 0.00000 0.00000 -0.00005 -0.00005 1.87670 A25 2.44249 0.00000 0.00000 0.00011 0.00011 2.44260 A26 1.91494 0.00000 0.00000 -0.00005 -0.00005 1.91490 A27 1.90948 0.00000 0.00000 0.00003 0.00003 1.90951 A28 1.65723 0.00000 0.00000 0.00005 0.00005 1.65728 A29 1.59569 0.00000 0.00000 -0.00015 -0.00015 1.59554 A30 1.87971 0.00000 0.00000 -0.00002 -0.00002 1.87969 A31 1.98795 0.00000 0.00000 0.00003 0.00003 1.98798 A32 1.89029 0.00000 0.00000 -0.00002 -0.00002 1.89027 A33 1.90121 0.00000 0.00000 0.00006 0.00006 1.90127 A34 2.37801 0.00000 0.00000 -0.00021 -0.00021 2.37781 A35 1.91184 0.00000 0.00000 -0.00002 -0.00002 1.91182 A36 1.89919 0.00000 0.00000 -0.00005 -0.00005 1.89914 A37 1.84833 0.00000 0.00000 0.00032 0.00032 1.84864 A38 1.46125 0.00000 0.00000 -0.00007 -0.00007 1.46118 A39 1.86979 0.00000 0.00000 0.00000 0.00000 1.86979 D1 0.70455 0.00000 0.00000 -0.00045 -0.00045 0.70409 D2 -2.47366 0.00000 0.00000 -0.00056 -0.00056 -2.47422 D3 2.85506 0.00000 0.00000 -0.00036 -0.00036 2.85470 D4 -0.32314 0.00000 0.00000 -0.00048 -0.00048 -0.32362 D5 -1.39260 0.00000 0.00000 -0.00044 -0.00044 -1.39304 D6 1.71238 0.00000 0.00000 -0.00055 -0.00055 1.71183 D7 1.24017 0.00000 0.00000 -0.00042 -0.00042 1.23975 D8 -1.93804 0.00000 0.00000 -0.00053 -0.00053 -1.93857 D9 -0.42724 0.00000 0.00000 0.00076 0.00076 -0.42649 D10 -2.55894 0.00000 0.00000 0.00078 0.00078 -2.55816 D11 1.69620 0.00000 0.00000 0.00076 0.00076 1.69697 D12 -2.58862 0.00000 0.00000 0.00071 0.00071 -2.58791 D13 1.56287 0.00000 0.00000 0.00073 0.00073 1.56360 D14 -0.46517 0.00000 0.00000 0.00071 0.00071 -0.46445 D15 1.66619 0.00000 0.00000 0.00072 0.00072 1.66691 D16 -0.46551 0.00000 0.00000 0.00074 0.00074 -0.46477 D17 -2.49355 0.00000 0.00000 0.00073 0.00073 -2.49283 D18 -0.06351 0.00000 0.00000 -0.00009 -0.00009 -0.06360 D19 3.10780 0.00000 0.00000 -0.00003 -0.00003 3.10777 D20 3.11585 0.00000 0.00000 0.00002 0.00002 3.11587 D21 0.00397 0.00000 0.00000 0.00008 0.00008 0.00406 D22 -0.79271 0.00000 0.00000 0.00036 0.00036 -0.79235 D23 1.30313 0.00000 0.00000 0.00053 0.00053 1.30366 D24 -2.90110 0.00000 0.00000 0.00053 0.00053 -2.90057 D25 2.31992 0.00000 0.00000 0.00030 0.00029 2.32021 D26 -1.86743 0.00000 0.00000 0.00047 0.00047 -1.86696 D27 0.21152 0.00000 0.00000 0.00047 0.00047 0.21199 D28 0.98146 0.00000 0.00000 0.00000 0.00000 0.98147 D29 3.12048 0.00000 0.00000 0.00000 0.00000 3.12048 D30 -1.11704 0.00000 0.00000 -0.00005 -0.00005 -1.11709 D31 -1.12296 0.00000 0.00000 -0.00010 -0.00010 -1.12306 D32 1.01606 0.00000 0.00000 -0.00011 -0.00011 1.01595 D33 3.06172 0.00000 0.00000 -0.00016 -0.00016 3.06157 D34 3.09965 0.00000 0.00000 -0.00018 -0.00018 3.09947 D35 -1.04452 0.00000 0.00000 -0.00018 -0.00018 -1.04470 D36 1.00114 0.00000 0.00000 -0.00023 -0.00023 1.00092 D37 -0.38159 0.00000 0.00000 -0.00055 -0.00055 -0.38213 D38 -0.74531 0.00000 0.00000 -0.00089 -0.00089 -0.74620 D39 1.73819 0.00000 0.00000 -0.00057 -0.00057 1.73763 D40 -2.50615 0.00000 0.00000 -0.00061 -0.00061 -2.50677 D41 -0.35103 0.00000 0.00000 -0.00041 -0.00041 -0.35144 D42 -0.71475 0.00000 0.00000 -0.00076 -0.00076 -0.71551 D43 1.76875 0.00000 0.00000 -0.00044 -0.00044 1.76832 D44 -2.47559 0.00000 0.00000 -0.00048 -0.00048 -2.47607 D45 -2.52687 0.00000 0.00000 -0.00057 -0.00057 -2.52744 D46 -2.89059 0.00000 0.00000 -0.00091 -0.00091 -2.89150 D47 -0.40709 0.00000 0.00000 -0.00059 -0.00059 -0.40768 D48 1.63175 0.00000 0.00000 -0.00063 -0.00063 1.63111 D49 1.69774 0.00000 0.00000 -0.00054 -0.00054 1.69720 D50 1.33402 0.00000 0.00000 -0.00089 -0.00089 1.33314 D51 -2.46566 0.00000 0.00000 -0.00056 -0.00056 -2.46622 D52 -0.42682 0.00000 0.00000 -0.00061 -0.00061 -0.42743 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-3.789680D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5138 1.3552 1.5285 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5641 1.6984 1.55 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0831 1.07 1.07 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0871 1.07 1.07 -DE/DX = 0.0 ! ! R5 R(1,16) 2.1722 1.2527 2.1913 -DE/DX = 0.0 ! ! R6 R(2,3) 1.3172 1.3948 1.3703 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0737 1.0996 1.07 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5139 1.3552 1.5569 -DE/DX = 0.0 ! ! R9 R(3,10) 1.0735 1.0996 1.07 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5474 1.7763 1.5101 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0874 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(4,12) 1.0833 1.07 1.07 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5543 1.3552 1.5401 -DE/DX = 0.0 ! ! R14 R(5,12) 2.1711 1.3156 2.12 -DE/DX = 0.0 ! ! R15 R(5,13) 1.084 1.07 1.07 -DE/DX = 0.0 ! ! R16 R(5,14) 1.0832 1.07 1.07 -DE/DX = 0.0 ! ! R17 R(6,7) 2.1796 1.2321 2.1613 -DE/DX = 0.0 ! ! R18 R(6,15) 1.0836 1.07 1.07 -DE/DX = 0.0 ! ! R19 R(6,16) 1.0831 1.07 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.0311 107.9151 112.6193 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.6344 119.8865 104.051 -DE/DX = 0.0 ! ! A3 A(2,1,8) 108.1419 120.2269 112.9866 -DE/DX = 0.0 ! ! A4 A(2,1,16) 113.5328 90.1962 110.4453 -DE/DX = 0.0 ! ! A5 A(6,1,7) 109.5066 46.2949 109.803 -DE/DX = 0.0 ! ! A6 A(6,1,8) 108.514 112.3936 107.3027 -DE/DX = 0.0 ! ! A7 A(7,1,8) 106.7889 119.8865 110.0612 -DE/DX = 0.0 ! ! A8 A(7,1,16) 84.0949 85.2455 133.115 -DE/DX = 0.0 ! ! A9 A(8,1,16) 129.5358 94.5413 84.7178 -DE/DX = 0.0 ! ! A10 A(1,2,3) 120.1044 119.9985 115.207 -DE/DX = 0.0 ! ! A11 A(1,2,9) 118.3887 119.9972 122.4095 -DE/DX = 0.0 ! ! A12 A(3,2,9) 121.4726 120.0043 122.2755 -DE/DX = 0.0 ! ! A13 A(2,3,4) 119.3961 120.0 119.044 -DE/DX = 0.0 ! ! A14 A(2,3,10) 121.5445 120.008 120.4574 -DE/DX = 0.0 ! ! A15 A(4,3,10) 119.0379 119.992 120.4953 -DE/DX = 0.0 ! ! A16 A(3,4,5) 108.3578 104.8614 104.1723 -DE/DX = 0.0 ! ! A17 A(3,4,11) 110.4203 120.2269 112.1664 -DE/DX = 0.0 ! ! A18 A(3,4,12) 110.8911 119.8865 109.7799 -DE/DX = 0.0 ! ! A19 A(5,4,11) 109.6307 114.6531 112.6033 -DE/DX = 0.0 ! ! A20 A(5,4,12) 109.9838 47.4739 109.3177 -DE/DX = 0.0 ! ! A21 A(11,4,12) 107.5536 119.8865 108.7086 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.0154 112.8306 112.3322 -DE/DX = 0.0 ! ! A23 A(4,5,13) 110.3507 102.288 112.6662 -DE/DX = 0.0 ! ! A24 A(4,5,14) 107.5302 52.9219 104.5206 -DE/DX = 0.0 ! ! A25 A(6,5,12) 139.9444 95.9756 140.7463 -DE/DX = 0.0 ! ! A26 A(6,5,13) 109.7182 120.2269 108.4783 -DE/DX = 0.0 ! ! A27 A(6,5,14) 109.405 119.8865 108.7545 -DE/DX = 0.0 ! ! A28 A(12,5,13) 94.9524 84.2786 94.943 -DE/DX = 0.0 ! ! A29 A(12,5,14) 91.4263 89.7462 91.2476 -DE/DX = 0.0 ! ! A30 A(13,5,14) 107.6994 119.8865 109.9769 -DE/DX = 0.0 ! ! A31 A(1,6,5) 113.9009 114.3787 111.7854 -DE/DX = 0.0 ! ! A32 A(1,6,15) 108.3057 105.1767 105.3648 -DE/DX = 0.0 ! ! A33 A(1,6,16) 108.9315 47.3993 112.2259 -DE/DX = 0.0 ! ! A34 A(5,6,7) 136.2502 98.4676 108.7571 -DE/DX = 0.0 ! ! A35 A(5,6,15) 109.5402 120.2269 112.9452 -DE/DX = 0.0 ! ! A36 A(5,6,16) 108.8155 119.8865 104.6316 -DE/DX = 0.0 ! ! A37 A(7,6,15) 105.9012 85.2629 82.0603 -DE/DX = 0.0 ! ! A38 A(7,6,16) 83.7235 86.2795 136.1606 -DE/DX = 0.0 ! ! A39 A(15,6,16) 107.1313 119.8865 110.0457 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 40.3676 -49.2646 -49.5977 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -141.7301 130.7302 134.103 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 163.5831 0.0624 69.2587 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) -18.5146 -179.9429 -107.0407 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -79.7902 -179.9376 -171.3831 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 98.1122 0.0571 12.3175 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 71.0564 -84.5649 -78.4359 -DE/DX = 0.0 ! ! D8 D(16,1,2,9) -111.0412 95.4298 105.2647 -DE/DX = 0.0 ! ! D9 D(2,1,6,5) -24.4792 42.265 26.3487 -DE/DX = 0.0 ! ! D10 D(2,1,6,15) -146.6165 176.3405 149.3885 -DE/DX = 0.0 ! ! D11 D(2,1,6,16) 97.1853 -66.7902 -90.8567 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -148.3167 -72.2804 -89.0921 -DE/DX = 0.0 ! ! D13 D(7,1,6,15) 89.5461 61.7952 33.9477 -DE/DX = 0.0 ! ! D14 D(7,1,6,16) -26.6522 178.6645 153.7026 -DE/DX = 0.0 ! ! D15 D(8,1,6,5) 95.4654 177.1299 151.3018 -DE/DX = 0.0 ! ! D16 D(8,1,6,15) -26.6718 -48.7945 -85.6585 -DE/DX = 0.0 ! ! D17 D(8,1,6,16) -142.8701 68.0748 34.0964 -DE/DX = 0.0 ! ! D18 D(1,2,3,4) -3.6388 0.0149 12.2605 -DE/DX = 0.0 ! ! D19 D(1,2,3,10) 178.0637 179.9892 -167.0831 -DE/DX = 0.0 ! ! D20 D(9,2,3,4) 178.5249 -179.9798 -171.4347 -DE/DX = 0.0 ! ! D21 D(9,2,3,10) 0.2275 -0.0056 9.2218 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -45.4189 49.1374 43.6964 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 74.6638 179.9871 -78.372 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -166.2209 -0.0129 160.6583 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 132.9215 -130.8369 -136.9603 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) -106.9958 0.0128 100.9713 -DE/DX = 0.0 ! ! D27 D(10,3,4,12) 12.1195 -179.9872 -19.9984 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 56.2337 -49.0852 -64.9312 -DE/DX = 0.0 ! ! D29 D(3,4,5,13) 178.7905 -179.6815 172.1891 -DE/DX = 0.0 ! ! D30 D(3,4,5,14) -64.0016 61.985 52.808 -DE/DX = 0.0 ! ! D31 D(11,4,5,6) -64.3409 176.8976 56.8483 -DE/DX = 0.0 ! ! D32 D(11,4,5,13) 58.2159 46.3013 -66.0313 -DE/DX = 0.0 ! ! D33 D(11,4,5,14) 175.4238 -72.0322 174.5876 -DE/DX = 0.0 ! ! D34 D(12,4,5,6) 177.5966 68.0535 177.7865 -DE/DX = 0.0 ! ! D35 D(12,4,5,13) -59.8466 -62.5428 54.9068 -DE/DX = 0.0 ! ! D36 D(12,4,5,14) 57.3613 179.1237 -64.4743 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -21.8633 4.6902 30.7479 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -42.7031 -32.5098 1.2846 -DE/DX = 0.0 ! ! D39 D(4,5,6,15) 99.5912 -121.943 -87.8762 -DE/DX = 0.0 ! ! D40 D(4,5,6,16) -143.5921 58.057 152.4396 -DE/DX = 0.0 ! ! D41 D(12,5,6,1) -20.1124 38.6774 32.4139 -DE/DX = 0.0 ! ! D42 D(12,5,6,7) -40.9521 1.4774 2.9506 -DE/DX = 0.0 ! ! D43 D(12,5,6,15) 101.3422 -87.9558 -86.2102 -DE/DX = 0.0 ! ! D44 D(12,5,6,16) -141.8411 92.0442 154.1056 -DE/DX = 0.0 ! ! D45 D(13,5,6,1) -144.7789 125.5233 155.9548 -DE/DX = 0.0 ! ! D46 D(13,5,6,7) -165.6186 88.3233 126.4915 -DE/DX = 0.0 ! ! D47 D(13,5,6,15) -23.3243 -1.1099 37.3307 -DE/DX = 0.0 ! ! D48 D(13,5,6,16) 93.4924 178.8901 -82.3535 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) 97.2736 -54.4767 -84.4494 -DE/DX = 0.0 ! ! D50 D(14,5,6,7) 76.4338 -91.6767 -113.9127 -DE/DX = 0.0 ! ! D51 D(14,5,6,15) -141.2719 178.8901 156.9265 -DE/DX = 0.0 ! ! D52 D(14,5,6,16) -24.4552 -1.1099 37.2423 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603737 0.069420 0.135077 2 6 0 -0.866353 0.389995 -0.031285 3 6 0 -1.265104 1.643274 -0.104536 4 6 0 -0.252446 2.756207 0.062118 5 6 0 0.645388 2.420309 1.276843 6 6 0 1.331711 1.033676 1.128341 7 1 0 0.736460 -0.954458 0.462297 8 1 0 1.080517 0.152274 -0.838358 9 1 0 -1.559589 -0.425015 -0.121221 10 1 0 -2.297670 1.896302 -0.253156 11 1 0 0.360829 2.848043 -0.831154 12 1 0 -0.746281 3.707562 0.218597 13 1 0 1.398213 3.188309 1.413016 14 1 0 0.014902 2.417323 2.157659 15 1 0 2.351046 1.168573 0.786251 16 1 0 1.381762 0.562586 2.102318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513806 0.000000 3 C 2.454994 1.317223 0.000000 4 C 2.820850 2.446337 1.513892 0.000000 5 C 2.613817 2.849339 2.482332 1.547414 0.000000 6 C 1.564068 2.567206 2.938545 2.571672 1.554299 7 H 1.083059 2.149462 3.328028 3.860973 3.472871 8 H 1.087087 2.120891 2.874632 3.060737 3.131675 9 H 2.233861 1.073734 2.089215 3.444185 3.861654 10 H 3.450563 2.089703 1.073454 2.240932 3.358135 11 H 2.951838 2.861427 2.150139 1.087416 2.169696 12 H 3.881443 3.329131 2.152877 1.083253 2.171094 13 H 3.462916 3.878766 3.432689 2.176307 1.084026 14 H 3.154395 3.110972 2.712028 2.139535 1.083216 15 H 2.164545 3.409723 3.754382 3.134186 2.171818 16 H 2.172228 3.104202 3.611647 3.412481 2.162126 6 7 8 9 10 6 C 0.000000 7 H 2.179591 0.000000 8 H 2.169762 1.742107 0.000000 9 H 3.471138 2.427477 2.796016 0.000000 10 H 3.978074 4.224293 3.846588 2.439403 0.000000 11 H 2.841506 4.033997 2.790192 3.860688 2.882275 12 H 3.506474 4.898199 4.134540 4.225535 2.431054 13 H 2.174376 4.301663 3.793036 4.915138 4.254992 14 H 2.169784 3.842370 3.904112 3.968778 3.381048 15 H 1.083635 2.686838 2.299230 4.319270 4.818768 16 H 1.083080 2.325404 2.984406 3.817201 4.567853 11 12 13 14 15 11 H 0.000000 12 H 1.751126 0.000000 13 H 2.495645 2.509006 0.000000 14 H 3.039438 2.450322 1.749989 0.000000 15 H 3.065547 4.045013 2.319496 2.982902 0.000000 16 H 3.856277 4.238850 2.714744 2.304651 1.743205 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 -1.119708 -0.893401 0.280208 2 6 0 0.206355 -1.433315 -0.211381 3 6 0 1.293097 -0.693798 -0.126639 4 6 0 1.187532 0.725905 0.388307 5 6 0 -0.019989 1.405624 -0.300434 6 6 0 -1.338586 0.612773 -0.080126 7 1 0 -1.940235 -1.481899 -0.111484 8 1 0 -1.147297 -0.997066 1.361989 9 1 0 0.239108 -2.436154 -0.593673 10 1 0 2.250566 -1.064649 -0.439733 11 1 0 1.042617 0.728803 1.466021 12 1 0 2.093836 1.281110 0.179032 13 1 0 -0.138511 2.420414 0.061872 14 1 0 0.195862 1.457568 -1.360655 15 1 0 -1.909897 1.073869 0.716905 16 1 0 -1.938252 0.675273 -0.979880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6551661 4.5635778 2.6042538 ********************************************************************** 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 -- -11.16154 -11.16016 -11.15984 -11.15885 -11.15846 Alpha occ. eigenvalues -- -11.15782 -1.11786 -1.00528 -0.99659 -0.85253 Alpha occ. eigenvalues -- -0.81027 -0.69155 -0.67339 -0.64106 -0.56186 Alpha occ. eigenvalues -- -0.55667 -0.54801 -0.52464 -0.51967 -0.45531 Alpha occ. eigenvalues -- -0.44587 -0.42764 -0.34187 Alpha virt. eigenvalues -- 0.19310 0.25730 0.28578 0.30851 0.33042 Alpha virt. eigenvalues -- 0.33723 0.35503 0.37024 0.37291 0.39732 Alpha virt. eigenvalues -- 0.40268 0.41018 0.44161 0.45384 0.50544 Alpha virt. eigenvalues -- 0.59870 0.65099 0.87588 0.91927 0.95146 Alpha virt. eigenvalues -- 1.00986 1.03031 1.04586 1.04991 1.06873 Alpha virt. eigenvalues -- 1.07313 1.09690 1.11973 1.16691 1.18801 Alpha virt. eigenvalues -- 1.22355 1.27406 1.27751 1.32544 1.34008 Alpha virt. eigenvalues -- 1.35504 1.38102 1.38852 1.40356 1.42052 Alpha virt. eigenvalues -- 1.44658 1.46543 1.52953 1.63675 1.72677 Alpha virt. eigenvalues -- 1.79820 2.01347 2.17371 2.31074 2.43855 Alpha virt. eigenvalues -- 2.82419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446209 0.279860 -0.096626 -0.016523 -0.054617 0.241438 2 C 0.279860 5.304331 0.528390 -0.100297 -0.004921 -0.074445 3 C -0.096626 0.528390 5.314126 0.284230 -0.099608 0.002978 4 C -0.016523 -0.100297 0.284230 5.446808 0.254190 -0.070450 5 C -0.054617 -0.004921 -0.099608 0.254190 5.447481 0.245561 6 C 0.241438 -0.074445 0.002978 -0.070450 0.245561 5.442855 7 H 0.390367 -0.041564 0.003273 0.000032 0.002713 -0.035597 8 H 0.389352 -0.053571 -0.002374 0.001279 0.000707 -0.045745 9 H -0.031948 0.405270 -0.039884 0.002440 -0.000014 0.001785 10 H 0.002462 -0.040526 0.406846 -0.030771 0.001958 -0.000010 11 H 0.000935 -0.001062 -0.049039 0.386387 -0.045467 -0.002225 12 H -0.000081 0.003635 -0.042592 0.392814 -0.036358 0.003180 13 H 0.003029 -0.000158 0.004527 -0.040385 0.388810 -0.042145 14 H 0.001698 0.002453 -0.001034 -0.049373 0.388724 -0.044729 15 H -0.043931 0.003763 -0.000281 0.001979 -0.044509 0.388316 16 H -0.043261 0.001656 0.000158 0.003277 -0.042319 0.390492 7 8 9 10 11 12 1 C 0.390367 0.389352 -0.031948 0.002462 0.000935 -0.000081 2 C -0.041564 -0.053571 0.405270 -0.040526 -0.001062 0.003635 3 C 0.003273 -0.002374 -0.039884 0.406846 -0.049039 -0.042592 4 C 0.000032 0.001279 0.002440 -0.030771 0.386387 0.392814 5 C 0.002713 0.000707 -0.000014 0.001958 -0.045467 -0.036358 6 C -0.035597 -0.045745 0.001785 -0.000010 -0.002225 0.003180 7 H 0.499189 -0.026946 -0.002335 -0.000044 -0.000053 0.000002 8 H -0.026946 0.508417 0.001131 -0.000043 0.001569 -0.000037 9 H -0.002335 0.001131 0.444278 -0.001806 -0.000047 -0.000039 10 H -0.000044 -0.000043 -0.001806 0.442168 0.001189 -0.002647 11 H -0.000053 0.001569 -0.000047 0.001189 0.509047 -0.025261 12 H 0.000002 -0.000037 -0.000039 -0.002647 -0.025261 0.497994 13 H -0.000044 0.000025 0.000002 -0.000020 -0.001096 -0.001689 14 H -0.000086 -0.000008 -0.000029 0.000041 0.003342 -0.002044 15 H 0.000656 -0.003551 -0.000026 0.000001 0.000922 -0.000067 16 H -0.004249 0.002696 -0.000048 0.000002 0.000015 -0.000055 13 14 15 16 1 C 0.003029 0.001698 -0.043931 -0.043261 2 C -0.000158 0.002453 0.003763 0.001656 3 C 0.004527 -0.001034 -0.000281 0.000158 4 C -0.040385 -0.049373 0.001979 0.003277 5 C 0.388810 0.388724 -0.044509 -0.042319 6 C -0.042145 -0.044729 0.388316 0.390492 7 H -0.000044 -0.000086 0.000656 -0.004249 8 H 0.000025 -0.000008 -0.003551 0.002696 9 H 0.000002 -0.000029 -0.000026 -0.000048 10 H -0.000020 0.000041 0.000001 0.000002 11 H -0.001096 0.003342 0.000922 0.000015 12 H -0.001689 -0.002044 -0.000067 -0.000055 13 H 0.509667 -0.025266 -0.003618 0.001319 14 H -0.025266 0.511885 0.002875 -0.004125 15 H -0.003618 0.002875 0.516073 -0.026691 16 H 0.001319 -0.004125 -0.026691 0.506785 Mulliken atomic charges: 1 1 C -0.468364 2 C -0.212813 3 C -0.213089 4 C -0.465639 5 C -0.402331 6 C -0.401259 7 H 0.214685 8 H 0.227097 9 H 0.221271 10 H 0.221199 11 H 0.220843 12 H 0.213245 13 H 0.207043 14 H 0.215676 15 H 0.208088 16 H 0.214348 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026582 2 C 0.008458 3 C 0.008110 4 C -0.031551 5 C 0.020388 6 C 0.021177 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 549.2994 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1499 Y= 0.1676 Z= 0.0441 Tot= 0.2291 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7846 YY= -38.3044 ZZ= -39.7558 XY= 0.6076 XZ= -0.4714 YZ= 0.9000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8303 YY= 0.3105 ZZ= -1.1408 XY= 0.6076 XZ= -0.4714 YZ= 0.9000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.1613 YYY= -2.0340 ZZZ= 1.6892 XYY= -0.5104 XXY= -0.6429 XXZ= -1.8291 XZZ= -1.8159 YZZ= 1.5366 YYZ= -2.0124 XYZ= 0.5827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.0728 YYYY= -321.5346 ZZZZ= -84.2210 XXXY= 0.6600 XXXZ= -2.7561 YYYX= 1.4636 YYYZ= 9.1143 ZZZX= 0.0767 ZZZY= -1.4853 XXYY= -109.4237 XXZZ= -70.6396 YYZZ= -71.1844 XXYZ= 2.8914 YYXZ= -2.3335 ZZXY= 0.4433 N-N= 2.368864908998D+02 E-N=-1.012325370133D+03 KE= 2.313655453412D+02 1|1|UNPC-CHWS-268|FTS|RHF|3-21G|C6H10|RG2010|11-Mar-2013|0||# opt=(qst 3,noeigen) hf/3-21g||c_Butadiene_QST3||0,1|C,0.6037370988,0.0694203606 ,0.13507663|C,-0.8663531743,0.3899949031,-0.031285371|C,-1.2651041655, 1.6432739838,-0.1045363084|C,-0.2524459154,2.7562067999,0.0621181691|C ,0.645387799,2.4203085536,1.276842912|C,1.3317114559,1.0336755513,1.12 83405194|H,0.7364597682,-0.9544584688,0.4622973057|H,1.0805169198,0.15 22744258,-0.8383576996|H,-1.5595887399,-0.4250150768,-0.1212213486|H,- 2.2976701141,1.8963022548,-0.2531564161|H,0.3608290861,2.8480426331,-0 .8311536545|H,-0.7462809819,3.7075624517,0.2185972155|H,1.3982125788,3 .1883092626,1.4130158407|H,0.0149024606,2.4173226081,2.157658895|H,2.3 510461342,1.1685728794,0.7862509526|H,1.3817618895,0.5625856377,2.1023 180582||Version=EM64W-G09RevC.01|State=1-A|HF=-231.7201727|RMSD=2.404e -009|RMSF=5.116e-006|Dipole=0.0837416,0.0172591,0.028564|Quadrupole=0. 4264968,0.8760201,-1.3025169,-0.1419182,-0.0124703,-0.0911012|PG=C01 [ X(C6H10)]||@ CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 17:09:23 2013.