Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38098/Gau-15855.inp -scrdir=/home/scan-user-1/run/38098/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 15856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 15-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5144522.cx1/rwf --------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 H 8 B10 6 A9 4 D8 0 C 8 B11 6 A10 4 D9 0 H 12 B12 8 A11 6 D10 0 C 12 B13 8 A12 6 D11 0 H 14 B14 12 A13 8 D12 0 H 14 B15 12 A14 8 D13 0 Variables: B1 1.04889 B2 1.08751 B3 1.3703 B4 1.07261 B5 1.43304 B6 1.07914 B7 1.38701 B8 1.07378 B9 1.08263 B10 2.37686 B11 2.1 B12 1.0779 B13 1.38212 B14 1.10026 B15 1.08075 A1 112.46575 A2 125.43949 A3 120.47927 A4 118.6841 A5 117.14215 A6 124.42441 A7 130.27609 A8 116.76309 A9 94.6375 A10 99.52107 A11 97.52156 A12 111.90175 A13 116.36272 A14 124.41824 D1 159.33206 D2 -162.45086 D3 32.48954 D4 165.40076 D5 1.84808 D6 -30.96692 D7 169.09578 D8 81.47443 D9 55.59049 D10 -166.72124 D11 -49.73409 D12 -106.21647 D13 107.39663 The following ModRedundant input section has been read: B 8 12 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0489 estimate D2E/DX2 ! ! R2 R(1,3) 1.0875 estimate D2E/DX2 ! ! R3 R(1,4) 1.3703 estimate D2E/DX2 ! ! R4 R(1,14) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.4752 estimate D2E/DX2 ! ! R6 R(1,16) 2.38 estimate D2E/DX2 ! ! R7 R(2,14) 2.249 estimate D2E/DX2 ! ! R8 R(3,14) 2.5518 estimate D2E/DX2 ! ! R9 R(4,5) 1.0726 estimate D2E/DX2 ! ! R10 R(4,6) 1.433 estimate D2E/DX2 ! ! R11 R(6,7) 1.0791 estimate D2E/DX2 ! ! R12 R(6,8) 1.387 estimate D2E/DX2 ! ! R13 R(6,12) 2.7014 estimate D2E/DX2 ! ! R14 R(8,9) 1.0738 estimate D2E/DX2 ! ! R15 R(8,10) 1.0826 estimate D2E/DX2 ! ! R16 R(8,11) 2.3769 estimate D2E/DX2 ! ! R17 R(8,12) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R18 R(8,13) 2.4828 estimate D2E/DX2 ! ! R19 R(9,12) 2.2084 estimate D2E/DX2 ! ! R20 R(10,12) 2.6154 estimate D2E/DX2 ! ! R21 R(11,12) 1.0475 estimate D2E/DX2 ! ! R22 R(12,13) 1.0779 estimate D2E/DX2 ! ! R23 R(12,14) 1.3821 estimate D2E/DX2 ! ! R24 R(14,15) 1.1003 estimate D2E/DX2 ! ! R25 R(14,16) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.4658 estimate D2E/DX2 ! ! A2 A(2,1,4) 125.4395 estimate D2E/DX2 ! ! A3 A(2,1,15) 66.6841 estimate D2E/DX2 ! ! A4 A(2,1,16) 109.0925 estimate D2E/DX2 ! ! A5 A(3,1,4) 118.8727 estimate D2E/DX2 ! ! A6 A(3,1,15) 90.0562 estimate D2E/DX2 ! ! A7 A(3,1,16) 82.6035 estimate D2E/DX2 ! ! A8 A(4,1,14) 101.9716 estimate D2E/DX2 ! ! A9 A(4,1,15) 127.8329 estimate D2E/DX2 ! ! A10 A(4,1,16) 94.8854 estimate D2E/DX2 ! ! A11 A(15,1,16) 43.5067 estimate D2E/DX2 ! ! A12 A(1,4,5) 120.4793 estimate D2E/DX2 ! ! A13 A(1,4,6) 118.6841 estimate D2E/DX2 ! ! A14 A(5,4,6) 119.1458 estimate D2E/DX2 ! ! A15 A(4,6,7) 117.1421 estimate D2E/DX2 ! ! A16 A(4,6,8) 124.4244 estimate D2E/DX2 ! ! A17 A(4,6,12) 90.3196 estimate D2E/DX2 ! ! A18 A(7,6,8) 116.4938 estimate D2E/DX2 ! ! A19 A(7,6,12) 119.9415 estimate D2E/DX2 ! ! A20 A(6,8,9) 130.2761 estimate D2E/DX2 ! ! A21 A(6,8,10) 116.7631 estimate D2E/DX2 ! ! A22 A(6,8,11) 94.6375 estimate D2E/DX2 ! ! A23 A(6,8,13) 124.2243 estimate D2E/DX2 ! ! A24 A(9,8,10) 110.4118 estimate D2E/DX2 ! ! A25 A(9,8,11) 103.7697 estimate D2E/DX2 ! ! A26 A(9,8,13) 61.5434 estimate D2E/DX2 ! ! A27 A(10,8,11) 85.7939 estimate D2E/DX2 ! ! A28 A(10,8,13) 96.8929 estimate D2E/DX2 ! ! A29 A(11,8,13) 42.3879 estimate D2E/DX2 ! ! A30 A(6,12,9) 53.0514 estimate D2E/DX2 ! ! A31 A(6,12,10) 46.7077 estimate D2E/DX2 ! ! A32 A(6,12,11) 87.0795 estimate D2E/DX2 ! ! A33 A(6,12,13) 126.9754 estimate D2E/DX2 ! ! A34 A(6,12,14) 91.0308 estimate D2E/DX2 ! ! A35 A(8,12,14) 111.9018 estimate D2E/DX2 ! ! A36 A(9,12,10) 42.0239 estimate D2E/DX2 ! ! A37 A(9,12,11) 116.2055 estimate D2E/DX2 ! ! A38 A(9,12,13) 74.6276 estimate D2E/DX2 ! ! A39 A(9,12,14) 104.3979 estimate D2E/DX2 ! ! A40 A(10,12,11) 74.1824 estimate D2E/DX2 ! ! A41 A(10,12,13) 89.7921 estimate D2E/DX2 ! ! A42 A(10,12,14) 134.9959 estimate D2E/DX2 ! ! A43 A(11,12,13) 111.7624 estimate D2E/DX2 ! ! A44 A(11,12,14) 126.4126 estimate D2E/DX2 ! ! A45 A(13,12,14) 111.6286 estimate D2E/DX2 ! ! A46 A(1,14,12) 109.7467 estimate D2E/DX2 ! ! A47 A(2,14,3) 42.8486 estimate D2E/DX2 ! ! A48 A(2,14,12) 100.5894 estimate D2E/DX2 ! ! A49 A(2,14,15) 77.1926 estimate D2E/DX2 ! ! A50 A(2,14,16) 116.5324 estimate D2E/DX2 ! ! A51 A(3,14,12) 134.2222 estimate D2E/DX2 ! ! A52 A(3,14,15) 85.8336 estimate D2E/DX2 ! ! A53 A(3,14,16) 74.2274 estimate D2E/DX2 ! ! A54 A(12,14,15) 116.3627 estimate D2E/DX2 ! ! A55 A(12,14,16) 124.4182 estimate D2E/DX2 ! ! A56 A(15,14,16) 111.3806 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -162.4509 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 32.4895 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -4.3186 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -169.3782 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 106.2813 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -58.7783 estimate D2E/DX2 ! ! D7 D(15,1,4,5) 111.1263 estimate D2E/DX2 ! ! D8 D(15,1,4,6) -53.9333 estimate D2E/DX2 ! ! D9 D(16,1,4,5) 79.9184 estimate D2E/DX2 ! ! D10 D(16,1,4,6) -85.1412 estimate D2E/DX2 ! ! D11 D(4,1,14,12) 50.3733 estimate D2E/DX2 ! ! D12 D(1,4,6,7) 165.4008 estimate D2E/DX2 ! ! D13 D(1,4,6,8) 1.8481 estimate D2E/DX2 ! ! D14 D(1,4,6,12) 41.0852 estimate D2E/DX2 ! ! D15 D(5,4,6,7) 0.1387 estimate D2E/DX2 ! ! D16 D(5,4,6,8) -163.414 estimate D2E/DX2 ! ! D17 D(5,4,6,12) -124.1768 estimate D2E/DX2 ! ! D18 D(4,6,8,9) -30.9669 estimate D2E/DX2 ! ! D19 D(4,6,8,10) 169.0958 estimate D2E/DX2 ! ! D20 D(4,6,8,11) 81.4744 estimate D2E/DX2 ! ! D21 D(4,6,8,13) 48.7236 estimate D2E/DX2 ! ! D22 D(7,6,8,9) 165.3839 estimate D2E/DX2 ! ! D23 D(7,6,8,10) 5.4466 estimate D2E/DX2 ! ! D24 D(7,6,8,11) -82.1747 estimate D2E/DX2 ! ! D25 D(7,6,8,13) -114.9255 estimate D2E/DX2 ! ! D26 D(4,6,12,9) -109.5105 estimate D2E/DX2 ! ! D27 D(4,6,12,10) -164.8661 estimate D2E/DX2 ! ! D28 D(4,6,12,11) 124.2154 estimate D2E/DX2 ! ! D29 D(4,6,12,13) -120.5527 estimate D2E/DX2 ! ! D30 D(4,6,12,14) -2.1937 estimate D2E/DX2 ! ! D31 D(7,6,12,9) 128.5054 estimate D2E/DX2 ! ! D32 D(7,6,12,10) 73.1497 estimate D2E/DX2 ! ! D33 D(7,6,12,11) 2.2312 estimate D2E/DX2 ! ! D34 D(7,6,12,13) 117.4632 estimate D2E/DX2 ! ! D35 D(7,6,12,14) -124.1779 estimate D2E/DX2 ! ! D36 D(6,12,14,1) -21.0281 estimate D2E/DX2 ! ! D37 D(6,12,14,2) -48.1015 estimate D2E/DX2 ! ! D38 D(6,12,14,3) -17.2861 estimate D2E/DX2 ! ! D39 D(6,12,14,15) -128.9505 estimate D2E/DX2 ! ! D40 D(6,12,14,16) 84.6626 estimate D2E/DX2 ! ! D41 D(8,12,14,1) 1.706 estimate D2E/DX2 ! ! D42 D(8,12,14,2) -25.3675 estimate D2E/DX2 ! ! D43 D(8,12,14,3) 5.4479 estimate D2E/DX2 ! ! D44 D(8,12,14,15) -106.2165 estimate D2E/DX2 ! ! D45 D(8,12,14,16) 107.3966 estimate D2E/DX2 ! ! D46 D(9,12,14,1) 30.9422 estimate D2E/DX2 ! ! D47 D(9,12,14,2) 3.8687 estimate D2E/DX2 ! ! D48 D(9,12,14,3) 34.6842 estimate D2E/DX2 ! ! D49 D(9,12,14,15) -76.9802 estimate D2E/DX2 ! ! D50 D(9,12,14,16) 136.6329 estimate D2E/DX2 ! ! D51 D(10,12,14,1) -3.1763 estimate D2E/DX2 ! ! D52 D(10,12,14,2) -30.2497 estimate D2E/DX2 ! ! D53 D(10,12,14,3) 0.5657 estimate D2E/DX2 ! ! D54 D(10,12,14,15) -111.0987 estimate D2E/DX2 ! ! D55 D(10,12,14,16) 102.5144 estimate D2E/DX2 ! ! D56 D(11,12,14,1) -108.1592 estimate D2E/DX2 ! ! D57 D(11,12,14,2) -135.2327 estimate D2E/DX2 ! ! D58 D(11,12,14,3) -104.4173 estimate D2E/DX2 ! ! D59 D(11,12,14,15) 143.9183 estimate D2E/DX2 ! ! D60 D(11,12,14,16) -2.4686 estimate D2E/DX2 ! ! D61 D(13,12,14,1) 109.8361 estimate D2E/DX2 ! ! D62 D(13,12,14,2) 82.7626 estimate D2E/DX2 ! ! D63 D(13,12,14,3) 113.578 estimate D2E/DX2 ! ! D64 D(13,12,14,15) 1.9136 estimate D2E/DX2 ! ! D65 D(13,12,14,16) -144.4733 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.048890 3 1 0 1.004975 0.000000 -0.415570 4 6 0 -1.044572 -0.394043 -0.794559 5 1 0 -0.882763 -0.630900 -1.828098 6 6 0 -2.382547 -0.177029 -0.329442 7 1 0 -3.176500 -0.266447 -1.054833 8 6 0 -2.705374 0.444461 0.867781 9 1 0 -2.176366 0.469023 1.801891 10 1 0 -3.745083 0.707587 1.015631 11 1 0 -2.450386 2.648406 0.015085 12 6 0 -1.678669 2.257546 0.605866 13 1 0 -1.741041 2.603490 1.624840 14 6 0 -0.368186 2.056205 0.215543 15 1 0 0.402483 2.237126 0.979677 16 1 0 0.009638 2.249039 -0.778479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.048890 0.000000 3 H 1.087508 1.776125 0.000000 4 C 1.370301 2.155157 2.121212 0.000000 5 H 2.125852 3.074795 2.440660 1.072608 0.000000 6 C 2.411722 2.758200 3.393238 1.433041 2.168254 7 H 3.357651 3.819267 4.238441 2.151544 2.447856 8 C 2.875698 2.747616 3.951104 2.494940 3.427255 9 H 2.864151 2.350226 3.906155 2.960979 4.007501 10 H 3.944342 3.811487 5.011194 3.432658 4.251026 11 H 3.608140 3.753292 4.374819 3.447947 4.075368 12 C 2.877763 2.847932 3.652642 3.064995 3.860152 13 H 3.528383 3.184510 4.299074 3.914558 4.808399 14 C 2.100000 2.249001 2.551834 2.735237 3.414937 15 H 2.475175 2.274097 2.704523 3.487826 4.214384 16 H 2.379978 2.897851 2.486076 2.845610 3.192512 6 7 8 9 10 6 C 0.000000 7 H 1.079143 0.000000 8 C 1.387015 2.103282 0.000000 9 H 2.236621 3.114813 1.073785 0.000000 10 H 2.109092 2.357721 1.082631 1.770873 0.000000 11 H 2.847172 3.188783 2.376864 2.831514 2.538525 12 C 2.701370 3.372234 2.100000 2.208391 2.615406 13 H 3.458617 4.180637 2.482837 2.185589 2.825202 14 C 3.056467 3.859430 2.913002 2.881867 3.723217 15 H 3.911308 4.818322 3.589561 3.233062 4.420757 16 H 3.436566 4.068847 3.652118 3.821698 4.437661 11 12 13 14 15 11 H 0.000000 12 C 1.047540 0.000000 13 H 1.759687 1.077903 0.000000 14 C 2.174038 1.382120 2.042148 0.000000 15 H 3.039482 2.114556 2.268294 1.100256 0.000000 16 H 2.615523 2.183315 2.994404 1.080748 1.801549 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 -0.386680 -1.414803 0.505005 2 1 0 -0.010990 -1.093766 1.430187 3 1 0 -0.278077 -2.487376 0.361949 4 6 0 -1.292650 -0.733021 -0.264485 5 1 0 -1.834046 -1.236227 -1.041763 6 6 0 -1.273975 0.699721 -0.241920 7 1 0 -1.817469 1.211486 -1.021189 8 6 0 -0.369870 1.460770 0.484171 9 1 0 0.122282 1.252633 1.415557 10 1 0 -0.347023 2.522573 0.274068 11 1 0 1.368781 1.282367 -1.126652 12 6 0 1.427161 0.680051 -0.271580 13 1 0 2.086753 1.101219 0.469657 14 6 0 1.442304 -0.701643 -0.240796 15 1 0 2.075863 -1.166260 0.529463 16 1 0 1.356186 -1.333093 -1.113648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3460561 3.8830499 2.4103630 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7799481475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532153378 A.U. after 13 cycles Convg = 0.9532D-08 -V/T = 2.0092 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18664 -10.18180 -10.17989 -10.17576 -10.17453 Alpha occ. eigenvalues -- -10.17161 -0.80460 -0.74227 -0.71960 -0.61657 Alpha occ. eigenvalues -- -0.58260 -0.52207 -0.48555 -0.46246 -0.42705 Alpha occ. eigenvalues -- -0.40436 -0.39845 -0.37128 -0.34321 -0.33876 Alpha occ. eigenvalues -- -0.33159 -0.23258 -0.20910 Alpha virt. eigenvalues -- 0.01128 0.01822 0.09498 0.10900 0.13546 Alpha virt. eigenvalues -- 0.14202 0.14882 0.16752 0.17417 0.20871 Alpha virt. eigenvalues -- 0.21224 0.23598 0.25134 0.29084 0.32331 Alpha virt. eigenvalues -- 0.35976 0.43998 0.46617 0.51354 0.52146 Alpha virt. eigenvalues -- 0.55273 0.56599 0.58233 0.61685 0.62693 Alpha virt. eigenvalues -- 0.64378 0.66798 0.67942 0.72417 0.75654 Alpha virt. eigenvalues -- 0.76314 0.82947 0.85486 0.86029 0.87506 Alpha virt. eigenvalues -- 0.87654 0.88889 0.91007 0.94658 0.96122 Alpha virt. eigenvalues -- 0.97673 0.98220 1.00969 1.06845 1.10768 Alpha virt. eigenvalues -- 1.10989 1.17938 1.26962 1.29217 1.40044 Alpha virt. eigenvalues -- 1.42589 1.49255 1.55459 1.61797 1.63558 Alpha virt. eigenvalues -- 1.64947 1.72234 1.79169 1.90213 1.90799 Alpha virt. eigenvalues -- 1.99648 2.01910 2.03101 2.06321 2.07610 Alpha virt. eigenvalues -- 2.11545 2.13350 2.20977 2.22449 2.25567 Alpha virt. eigenvalues -- 2.27890 2.29572 2.45342 2.55664 2.58035 Alpha virt. eigenvalues -- 2.59426 2.61862 2.68385 2.73638 2.86779 Alpha virt. eigenvalues -- 3.07206 4.13199 4.23891 4.28222 4.30686 Alpha virt. eigenvalues -- 4.43026 4.53084 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.084928 0.378255 0.362889 0.544877 -0.058836 -0.045114 2 H 0.378255 0.553061 -0.046086 -0.025642 0.005214 -0.012788 3 H 0.362889 -0.046086 0.581984 -0.027923 -0.007397 0.005793 4 C 0.544877 -0.025642 -0.027923 4.794335 0.371611 0.576177 5 H -0.058836 0.005214 -0.007397 0.371611 0.608059 -0.042891 6 C -0.045114 -0.012788 0.005793 0.576177 -0.042891 4.819185 7 H 0.006601 0.000078 -0.000208 -0.044148 -0.006746 0.368222 8 C -0.029456 0.007056 0.000350 -0.043722 0.006178 0.535871 9 H 0.004386 0.004716 -0.000124 -0.007892 -0.000005 -0.024453 10 H 0.000364 -0.000136 -0.000005 0.005047 -0.000153 -0.025896 11 H 0.001136 -0.000001 -0.000039 0.000834 -0.000011 -0.004750 12 C -0.024010 -0.009622 0.001715 -0.030953 -0.000107 -0.029873 13 H 0.001534 0.000734 -0.000053 0.000914 0.000009 0.001403 14 C 0.133766 -0.022271 -0.008088 -0.028166 0.000889 -0.033315 15 H -0.011897 -0.003821 0.000545 0.001244 -0.000075 0.000866 16 H -0.014495 0.001742 -0.002019 -0.004877 0.000620 0.000694 7 8 9 10 11 12 1 C 0.006601 -0.029456 0.004386 0.000364 0.001136 -0.024010 2 H 0.000078 0.007056 0.004716 -0.000136 -0.000001 -0.009622 3 H -0.000208 0.000350 -0.000124 -0.000005 -0.000039 0.001715 4 C -0.044148 -0.043722 -0.007892 0.005047 0.000834 -0.030953 5 H -0.006746 0.006178 -0.000005 -0.000153 -0.000011 -0.000107 6 C 0.368222 0.535871 -0.024453 -0.025896 -0.004750 -0.029873 7 H 0.616226 -0.057233 0.004917 -0.008776 0.000631 0.000845 8 C -0.057233 5.102299 0.374567 0.361974 -0.014861 0.130873 9 H 0.004917 0.374567 0.558925 -0.048440 0.001733 -0.024534 10 H -0.008776 0.361974 -0.048440 0.579835 -0.001821 -0.005320 11 H 0.000631 -0.014861 0.001733 -0.001821 0.542961 0.388612 12 C 0.000845 0.130873 -0.024534 -0.005320 0.388612 5.068516 13 H -0.000080 -0.012554 -0.004528 0.000772 -0.045334 0.374502 14 C 0.000078 -0.023120 -0.007841 0.001584 -0.030922 0.533580 15 H 0.000007 0.001349 0.000658 -0.000046 0.004989 -0.039104 16 H -0.000016 0.001052 -0.000030 -0.000030 -0.006613 -0.033110 13 14 15 16 1 C 0.001534 0.133766 -0.011897 -0.014495 2 H 0.000734 -0.022271 -0.003821 0.001742 3 H -0.000053 -0.008088 0.000545 -0.002019 4 C 0.000914 -0.028166 0.001244 -0.004877 5 H 0.000009 0.000889 -0.000075 0.000620 6 C 0.001403 -0.033315 0.000866 0.000694 7 H -0.000080 0.000078 0.000007 -0.000016 8 C -0.012554 -0.023120 0.001349 0.001052 9 H -0.004528 -0.007841 0.000658 -0.000030 10 H 0.000772 0.001584 -0.000046 -0.000030 11 H -0.045334 -0.030922 0.004989 -0.006613 12 C 0.374502 0.533580 -0.039104 -0.033110 13 H 0.591928 -0.043413 -0.012354 0.005630 14 C -0.043413 5.082275 0.373367 0.384053 15 H -0.012354 0.373367 0.589193 -0.044730 16 H 0.005630 0.384053 -0.044730 0.555836 Mulliken atomic charges: 1 1 C -0.334927 2 H 0.169511 3 H 0.138667 4 C -0.081715 5 H 0.123639 6 C -0.089129 7 H 0.119601 8 C -0.340622 9 H 0.167946 10 H 0.141047 11 H 0.163454 12 C -0.302010 13 H 0.140890 14 C -0.312455 15 H 0.139810 16 H 0.156292 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026750 4 C 0.041924 6 C 0.030472 8 C -0.031629 12 C 0.002335 14 C -0.016352 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 585.2957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6976 Y= 0.0320 Z= -0.0622 Tot= 0.7011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.4413 YY= -35.5696 ZZ= -37.1424 XY= 0.1179 XZ= 2.9396 YZ= 0.0182 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7235 YY= 2.1481 ZZ= 0.5754 XY= 0.1179 XZ= 2.9396 YZ= 0.0182 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6111 YYY= 0.2487 ZZZ= 0.2270 XYY= 1.1264 XXY= -0.0453 XXZ= -1.7123 XZZ= 1.2849 YZZ= 0.0141 YYZ= -2.0176 XYZ= -0.1535 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.8903 YYYY= -318.2288 ZZZZ= -100.0100 XXXY= 1.0222 XXXZ= 15.6869 YYYX= -0.2774 YYYZ= -0.1028 ZZZX= 4.2402 ZZZY= -0.0015 XXYY= -116.3368 XXZZ= -76.4369 YYZZ= -71.3476 XXYZ= -0.0852 YYXZ= 3.9406 ZZXY= 0.6498 N-N= 2.287799481475D+02 E-N=-9.997932546300D+02 KE= 2.323930280581D+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 0.025015532 0.025416512 -0.015395651 2 1 -0.005382059 -0.011224016 0.026524817 3 1 0.001793099 -0.002774642 0.000102473 4 6 -0.053085352 -0.001058169 0.019931716 5 1 0.000867474 -0.003419329 -0.009284422 6 6 0.033487002 -0.017150342 -0.017294139 7 1 -0.005328557 -0.003369362 -0.003997483 8 6 0.002056181 0.023581806 -0.000438809 9 1 0.008121312 -0.018281762 0.003553320 10 1 -0.004939252 0.001474189 0.000141859 11 1 -0.014039621 0.011666405 -0.023639854 12 6 -0.006089095 -0.001161672 0.027630280 13 1 -0.007140723 0.001653104 0.008652817 14 6 0.034832569 -0.008224716 -0.006881994 15 1 -0.005046365 -0.001447855 -0.005038779 16 1 -0.005122144 0.004319849 -0.004566152 ------------------------------------------------------------------- Cartesian Forces: Max 0.053085352 RMS 0.015634563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031118525 RMS 0.005537288 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00014517 RMS(Int)= 0.00034723 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00034723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000112 0.000427 0.000118 2 1 0 -0.000027 0.000159 1.049016 3 1 0 1.005047 0.000102 -0.415574 4 6 0 -1.044696 -0.393771 -0.794453 5 1 0 -0.882770 -0.630639 -1.827971 6 6 0 -2.382657 -0.176999 -0.329454 7 1 0 -3.176613 -0.266435 -1.054840 8 6 0 -2.705422 0.444379 0.867783 9 1 0 -2.176379 0.468929 1.801882 10 1 0 -3.745118 0.707514 1.015667 11 1 0 -2.450338 2.648235 0.014974 12 6 0 -1.678605 2.257347 0.605771 13 1 0 -1.740942 2.603362 1.624738 14 6 0 -0.368049 2.055900 0.215441 15 1 0 0.402597 2.237066 0.979811 16 1 0 0.009694 2.248888 -0.778686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.048897 0.000000 3 H 1.087724 1.776287 0.000000 4 C 1.370361 2.155200 2.121351 0.000000 5 H 2.125850 3.074767 2.440605 1.072608 0.000000 6 C 2.411766 2.758348 3.393422 1.432953 2.168180 7 H 3.357723 3.819421 4.238629 2.151531 2.447875 8 C 2.875524 2.747606 3.951198 2.494702 3.427071 9 H 2.863911 2.350119 3.906197 2.960728 4.007282 10 H 3.944158 3.811452 5.011282 3.432440 4.250878 11 H 3.607592 3.753075 4.374662 3.447434 4.074891 12 C 2.877125 2.847629 3.652436 3.064457 3.859653 13 H 3.527769 3.184165 4.298871 3.914084 4.807954 14 C 2.099217 2.248635 2.551446 2.734707 3.414376 15 H 2.474778 2.273906 2.704450 3.487688 4.214207 16 H 2.379541 2.897822 2.485884 2.845283 3.192048 6 7 8 9 10 6 C 0.000000 7 H 1.079143 0.000000 8 C 1.386963 2.103273 0.000000 9 H 2.236597 3.114817 1.073792 0.000000 10 H 2.109032 2.357705 1.082625 1.770875 0.000000 11 H 2.846956 3.188617 2.376832 2.831514 2.538551 12 C 2.701180 3.372110 2.099966 2.208371 2.615430 13 H 3.458478 4.180553 2.482823 2.185587 2.825231 14 C 3.056369 3.859389 2.913050 2.881897 3.723319 15 H 3.911460 4.818512 3.589716 3.233145 4.420900 16 H 3.436580 4.068865 3.652256 3.821846 4.437809 11 12 13 14 15 11 H 0.000000 12 C 1.047571 0.000000 13 H 1.759715 1.077917 0.000000 14 C 2.174161 1.382207 2.042221 0.000000 15 H 3.039606 2.114644 2.268229 1.100444 0.000000 16 H 2.615556 2.183380 2.994466 1.080844 1.801894 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 -0.382148 -1.415720 0.504993 2 1 0 -0.007548 -1.093675 1.430276 3 1 0 -0.270724 -2.488237 0.362038 4 6 0 -1.290291 -0.736617 -0.264412 5 1 0 -1.830244 -1.241528 -1.041588 6 6 0 -1.276033 0.696088 -0.241902 7 1 0 -1.821077 1.206244 -1.021143 8 6 0 -0.374176 1.459718 0.484176 9 1 0 0.118631 1.253008 1.415541 10 1 0 -0.354406 2.521574 0.274062 11 1 0 1.364786 1.286170 -1.126794 12 6 0 1.424956 0.684044 -0.271674 13 1 0 2.083439 1.107130 0.469477 14 6 0 1.444037 -0.697686 -0.240786 15 1 0 2.079292 -1.160300 0.529549 16 1 0 1.359779 -1.329348 -1.113785 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3462393 3.8839350 2.4107662 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7893390198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532176984 A.U. after 9 cycles Convg = 0.4568D-08 -V/T = 2.0092 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 0.025127111 0.025463683 -0.015425634 2 1 -0.005375118 -0.011251934 0.026519909 3 1 0.001659610 -0.002762706 0.000162722 4 6 -0.053078896 -0.001104423 0.019886327 5 1 0.000867892 -0.003422222 -0.009285309 6 6 0.033530107 -0.017174680 -0.017353219 7 1 -0.005325150 -0.003374462 -0.003997841 8 6 0.002057256 0.023667837 -0.000367023 9 1 0.008116708 -0.018293974 0.003551899 10 1 -0.004943173 0.001479226 0.000148934 11 1 -0.014013652 0.011666596 -0.023625292 12 6 -0.006149847 -0.001179432 0.027643808 13 1 -0.007137732 0.001662336 0.008638772 14 6 0.034905631 -0.008249563 -0.006867123 15 1 -0.005112321 -0.001457046 -0.005139451 16 1 -0.005128426 0.004330764 -0.004491478 ------------------------------------------------------------------- Cartesian Forces: Max 0.053078896 RMS 0.015649823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031112401 RMS 0.005537716 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00012841 RMS(Int)= 0.00035422 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000018 -0.000078 -0.000022 2 1 0 -0.000069 -0.000100 1.048887 3 1 0 1.004963 -0.000072 -0.415549 4 6 0 -1.044499 -0.394054 -0.794629 5 1 0 -0.882720 -0.630928 -1.828169 6 6 0 -2.382392 -0.176926 -0.329495 7 1 0 -3.176346 -0.266393 -1.054879 8 6 0 -2.705060 0.444815 0.867761 9 1 0 -2.176168 0.469210 1.801936 10 1 0 -3.745037 0.707694 1.015670 11 1 0 -2.450574 2.648379 0.015039 12 6 0 -1.678865 2.257381 0.605919 13 1 0 -1.741117 2.603524 1.625010 14 6 0 -0.368332 2.056065 0.215555 15 1 0 0.402352 2.237032 0.979685 16 1 0 0.009491 2.248916 -0.778497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.048908 0.000000 3 H 1.087496 1.776136 0.000000 4 C 1.370241 2.155129 2.121136 0.000000 5 H 2.125854 3.074811 2.440660 1.072608 0.000000 6 C 2.411542 2.758018 3.393060 1.432987 2.168216 7 H 3.357485 3.819093 4.238279 2.151464 2.447771 8 C 2.875453 2.747314 3.950833 2.494935 3.427270 9 H 2.864073 2.350052 3.906029 2.961089 4.007614 10 H 3.944330 3.811411 5.011169 3.432773 4.251139 11 H 3.608294 3.753433 4.374979 3.448044 4.075468 12 C 2.877814 2.847945 3.652728 3.064973 3.860176 13 H 3.528583 3.184654 4.299250 3.914767 4.808635 14 C 2.099965 2.248971 2.551849 2.735097 3.414870 15 H 2.475154 2.274091 2.704524 3.487718 4.214338 16 H 2.379935 2.897843 2.486090 2.845426 3.192390 6 7 8 9 10 6 C 0.000000 7 H 1.079143 0.000000 8 C 1.387118 2.103442 0.000000 9 H 2.236743 3.114942 1.073781 0.000000 10 H 2.109222 2.357844 1.082836 1.770999 0.000000 11 H 2.847051 3.188630 2.376466 2.831444 2.538337 12 C 2.701073 3.371962 2.099293 2.208013 2.615051 13 H 3.458645 4.180683 2.482466 2.185376 2.825095 14 C 3.056103 3.859113 2.912352 2.881489 3.722958 15 H 3.911002 4.818055 3.588952 3.232655 4.420521 16 H 3.436192 4.068503 3.651538 3.821399 4.437441 11 12 13 14 15 11 H 0.000000 12 C 1.047643 0.000000 13 H 1.759929 1.078071 0.000000 14 C 2.174115 1.382174 2.042257 0.000000 15 H 3.039562 2.114610 2.268308 1.100271 0.000000 16 H 2.615567 2.183397 2.994532 1.080778 1.801578 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 -0.390604 -1.413740 0.504995 2 1 0 -0.013993 -1.093718 1.430176 3 1 0 -0.284925 -2.486592 0.361926 4 6 0 -1.294695 -0.729539 -0.264451 5 1 0 -1.837547 -1.231206 -1.041709 6 6 0 -1.271967 0.703089 -0.241845 7 1 0 -1.814157 1.216366 -1.021027 8 6 0 -0.365451 1.461528 0.484169 9 1 0 0.126042 1.252112 1.415612 10 1 0 -0.339982 2.523506 0.274202 11 1 0 1.372107 1.278840 -1.126766 12 6 0 1.428811 0.676350 -0.271579 13 1 0 2.089859 1.095633 0.469672 14 6 0 1.440194 -0.705437 -0.240886 15 1 0 2.072580 -1.171825 0.529287 16 1 0 1.352289 -1.336620 -1.113791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3464293 3.8835976 2.4106852 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7873009109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.532174856 A.U. after 10 cycles Convg = 0.4367D-08 -V/T = 2.0092 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 0.025087050 0.025489347 -0.015326259 2 1 -0.005378572 -0.011235136 0.026510548 3 1 0.001804317 -0.002773160 0.000104772 4 6 -0.053175107 -0.001072604 0.019893024 5 1 0.000871196 -0.003423850 -0.009282752 6 6 0.033483258 -0.017157197 -0.017279915 7 1 -0.005337959 -0.003365185 -0.003984314 8 6 0.001932520 0.023630061 -0.000458132 9 1 0.008114183 -0.018307121 0.003559390 10 1 -0.004801822 0.001454568 0.000127601 11 1 -0.013969776 0.011659174 -0.023583548 12 6 -0.006191482 -0.001152495 0.027677814 13 1 -0.007138063 0.001627439 0.008536884 14 6 0.034884885 -0.008260748 -0.006904329 15 1 -0.005053508 -0.001439908 -0.005047428 16 1 -0.005131120 0.004326818 -0.004543357 ------------------------------------------------------------------- Cartesian Forces: Max 0.053175107 RMS 0.015644550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.031118181 RMS 0.005536773 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.01745 0.00606 0.01911 0.02236 0.02578 Eigenvalues --- 0.02872 0.03828 0.04128 0.04301 0.04489 Eigenvalues --- 0.05157 0.05485 0.05559 0.05857 0.06133 Eigenvalues --- 0.06448 0.07376 0.08778 0.09350 0.09482 Eigenvalues --- 0.12591 0.12652 0.13115 0.13476 0.14633 Eigenvalues --- 0.15007 0.15781 0.17790 0.27229 0.28823 Eigenvalues --- 0.28968 0.29459 0.30043 0.30673 0.32191 Eigenvalues --- 0.33517 0.36098 0.36631 0.36903 0.38811 Eigenvalues --- 0.45022 0.47656 Eigenvectors required to have negative eigenvalues: R4 R17 R20 R8 R5 1 0.36857 0.35820 0.24063 0.23100 0.21683 R18 R16 R6 R13 D18 1 0.21376 0.20807 0.20621 0.20077 0.17595 RFO step: Lambda0=5.646602476D-03 Lambda=-1.62921759D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.01734136 RMS(Int)= 0.00041854 Iteration 2 RMS(Cart)= 0.00026552 RMS(Int)= 0.00020690 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00020690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98211 0.01751 0.00000 0.03219 0.03236 2.01447 R2 2.05509 0.00280 0.00000 0.00146 0.00136 2.05645 R3 2.58949 0.02141 0.00000 0.00998 0.00997 2.59946 R4 3.96842 -0.00476 0.00000 0.09293 0.09304 4.06147 R5 4.67740 -0.00347 0.00000 0.04673 0.04700 4.72440 R6 4.49751 0.00253 0.00000 0.06324 0.06309 4.56060 R7 4.25000 0.00705 0.00000 0.06542 0.06506 4.31505 R8 4.82227 -0.00136 0.00000 0.06996 0.07006 4.89233 R9 2.02693 0.00983 0.00000 0.01432 0.01432 2.04126 R10 2.70806 -0.03112 0.00000 -0.02969 -0.02987 2.67819 R11 2.03928 0.00689 0.00000 0.01125 0.01125 2.05054 R12 2.62108 0.00844 0.00000 -0.00908 -0.00951 2.61156 R13 5.10485 0.00773 0.00000 0.10687 0.10710 5.21195 R14 2.02916 0.00533 0.00000 0.00884 0.00879 2.03795 R15 2.04588 0.00436 0.00000 0.00623 0.00618 2.05206 R16 4.49162 0.00642 0.00000 0.08780 0.08738 4.57900 R17 3.96843 -0.00425 0.00000 0.11431 0.11466 4.08309 R18 4.69188 -0.00037 0.00000 0.06932 0.06914 4.76102 R19 4.17325 0.00174 0.00000 0.06884 0.06886 4.24211 R20 4.94240 -0.00019 0.00000 0.08746 0.08753 5.02993 R21 1.97956 0.02129 0.00000 0.03721 0.03753 2.01710 R22 2.03694 0.00788 0.00000 0.01138 0.01156 2.04850 R23 2.61183 0.02344 0.00000 0.00709 0.00726 2.61909 R24 2.07918 -0.00489 0.00000 -0.01234 -0.01243 2.06675 R25 2.04232 0.00151 0.00000 0.00464 0.00473 2.04705 A1 1.96290 0.00224 0.00000 0.01514 0.01515 1.97805 A2 2.18933 -0.00870 0.00000 -0.02428 -0.02432 2.16501 A3 1.16386 0.00414 0.00000 -0.00425 -0.00413 1.15973 A4 1.90402 0.00361 0.00000 -0.01604 -0.01612 1.88790 A5 2.07472 0.00487 0.00000 0.01501 0.01490 2.08963 A6 1.57178 0.00090 0.00000 -0.00724 -0.00724 1.56454 A7 1.44170 0.00164 0.00000 -0.00019 -0.00019 1.44151 A8 1.77974 0.00016 0.00000 0.00501 0.00494 1.78468 A9 2.23111 -0.00115 0.00000 -0.00262 -0.00273 2.22838 A10 1.65606 0.00133 0.00000 0.00665 0.00642 1.66248 A11 0.75934 -0.00004 0.00000 -0.00779 -0.00778 0.75155 A12 2.10276 -0.00277 0.00000 -0.00818 -0.00813 2.09463 A13 2.07143 0.00687 0.00000 0.02390 0.02386 2.09528 A14 2.07949 -0.00395 0.00000 -0.01611 -0.01612 2.06337 A15 2.04452 -0.00205 0.00000 -0.00216 -0.00211 2.04241 A16 2.17162 0.00105 0.00000 0.00224 0.00214 2.17376 A17 1.57637 0.00297 0.00000 -0.00460 -0.00463 1.57174 A18 2.03320 0.00110 0.00000 0.00174 0.00173 2.03494 A19 2.09337 0.00214 0.00000 0.00550 0.00551 2.09888 A20 2.27375 -0.00982 0.00000 -0.03560 -0.03568 2.23806 A21 2.03790 0.00234 0.00000 0.01575 0.01572 2.05362 A22 1.65174 0.00075 0.00000 -0.00077 -0.00097 1.65077 A23 2.16812 0.00497 0.00000 0.00542 0.00526 2.17338 A24 1.92705 0.00520 0.00000 0.02537 0.02545 1.95250 A25 1.81112 0.00856 0.00000 -0.00512 -0.00574 1.80539 A26 1.07413 0.00377 0.00000 -0.00090 -0.00047 1.07367 A27 1.49739 -0.00124 0.00000 -0.00409 -0.00399 1.49340 A28 1.69110 -0.00243 0.00000 -0.02144 -0.02142 1.66968 A29 0.73981 0.00540 0.00000 -0.00079 -0.00078 0.73903 A30 0.92592 -0.00052 0.00000 -0.02942 -0.02916 0.89676 A31 0.81520 0.00230 0.00000 -0.01341 -0.01329 0.80192 A32 1.51982 -0.00110 0.00000 -0.02199 -0.02210 1.49773 A33 2.21614 0.00042 0.00000 -0.03610 -0.03601 2.18013 A34 1.58879 -0.00180 0.00000 0.00157 0.00145 1.59023 A35 1.95305 -0.00066 0.00000 -0.00455 -0.00464 1.94841 A36 0.73346 0.00335 0.00000 -0.00403 -0.00400 0.72945 A37 2.02817 0.00460 0.00000 -0.00956 -0.01056 2.01761 A38 1.30250 0.00189 0.00000 -0.00145 -0.00111 1.30139 A39 1.82209 -0.00470 0.00000 -0.01245 -0.01248 1.80960 A40 1.29473 0.00120 0.00000 -0.00576 -0.00578 1.28895 A41 1.56717 -0.00284 0.00000 -0.02984 -0.02983 1.53734 A42 2.35612 0.00036 0.00000 -0.00895 -0.00901 2.34711 A43 1.95062 0.00075 0.00000 0.01094 0.01029 1.96091 A44 2.20632 -0.00345 0.00000 -0.01565 -0.01624 2.19008 A45 1.94829 0.00342 0.00000 0.03324 0.03341 1.98170 A46 1.91544 -0.00425 0.00000 -0.00940 -0.00929 1.90615 A47 0.74785 0.00445 0.00000 -0.00114 -0.00108 0.74677 A48 1.75562 -0.00592 0.00000 -0.01240 -0.01242 1.74319 A49 1.34727 0.00033 0.00000 -0.00974 -0.00951 1.33776 A50 2.03387 0.00793 0.00000 -0.00702 -0.00727 2.02660 A51 2.34262 -0.00364 0.00000 -0.01498 -0.01483 2.32779 A52 1.49808 0.00129 0.00000 -0.01534 -0.01537 1.48271 A53 1.29551 0.00365 0.00000 -0.00356 -0.00369 1.29183 A54 2.03091 0.00211 0.00000 0.01745 0.01729 2.04821 A55 2.17151 -0.00402 0.00000 -0.00762 -0.00804 2.16346 A56 1.94396 0.00174 0.00000 0.01141 0.01120 1.95515 D1 -2.83530 0.00145 0.00000 -0.01934 -0.01910 -2.85441 D2 0.56705 0.00143 0.00000 -0.01532 -0.01503 0.55202 D3 -0.07537 -0.00309 0.00000 0.00361 0.00366 -0.07171 D4 -2.95621 -0.00311 0.00000 0.00763 0.00774 -2.94847 D5 1.85496 0.00009 0.00000 0.00215 0.00223 1.85719 D6 -1.02588 0.00007 0.00000 0.00617 0.00630 -1.01957 D7 1.93952 0.00268 0.00000 0.00629 0.00611 1.94563 D8 -0.94131 0.00266 0.00000 0.01031 0.01018 -0.93113 D9 1.39484 -0.00034 0.00000 0.00748 0.00751 1.40235 D10 -1.48599 -0.00037 0.00000 0.01150 0.01158 -1.47441 D11 0.87918 -0.00692 0.00000 -0.01788 -0.01766 0.86152 D12 2.88679 0.00085 0.00000 -0.00174 -0.00177 2.88502 D13 0.03226 0.00029 0.00000 -0.00951 -0.00943 0.02282 D14 0.71707 -0.00280 0.00000 -0.00458 -0.00463 0.71244 D15 0.00242 0.00068 0.00000 0.00112 0.00116 0.00358 D16 -2.85211 0.00012 0.00000 -0.00665 -0.00650 -2.85861 D17 -2.16729 -0.00297 0.00000 -0.00172 -0.00170 -2.16900 D18 -0.54047 -0.00491 0.00000 0.02113 0.02101 -0.51946 D19 2.95128 0.00247 0.00000 -0.00631 -0.00646 2.94482 D20 1.42200 0.00334 0.00000 -0.00229 -0.00239 1.41960 D21 0.85039 -0.00117 0.00000 0.00469 0.00475 0.85514 D22 2.88649 -0.00499 0.00000 0.01399 0.01395 2.90045 D23 0.09506 0.00238 0.00000 -0.01345 -0.01352 0.08154 D24 -1.43422 0.00325 0.00000 -0.00943 -0.00945 -1.44367 D25 -2.00583 -0.00126 0.00000 -0.00245 -0.00231 -2.00814 D26 -1.91132 0.00451 0.00000 0.01826 0.01845 -1.89287 D27 -2.87746 0.00010 0.00000 0.00197 0.00196 -2.87550 D28 2.16797 -0.00328 0.00000 -0.00784 -0.00828 2.15968 D29 -2.10404 -0.00308 0.00000 -0.02234 -0.02192 -2.12596 D30 -0.03829 0.00007 0.00000 0.00757 0.00760 -0.03069 D31 2.24284 0.00419 0.00000 0.02201 0.02216 2.26501 D32 1.27670 -0.00022 0.00000 0.00572 0.00568 1.28238 D33 0.03894 -0.00361 0.00000 -0.00410 -0.00457 0.03437 D34 2.05012 -0.00341 0.00000 -0.01860 -0.01820 2.03192 D35 -2.16731 -0.00026 0.00000 0.01131 0.01132 -2.15600 D36 -0.36701 -0.00051 0.00000 0.00801 0.00787 -0.35914 D37 -0.83953 -0.00354 0.00000 0.01096 0.01082 -0.82871 D38 -0.30170 0.00007 0.00000 0.00811 0.00793 -0.29377 D39 -2.25061 -0.00136 0.00000 0.02582 0.02583 -2.22478 D40 1.47764 -0.00175 0.00000 -0.02008 -0.02013 1.45751 D41 0.02977 -0.00070 0.00000 -0.00749 -0.00734 0.02243 D42 -0.44275 -0.00373 0.00000 -0.00454 -0.00440 -0.44714 D43 0.09508 -0.00011 0.00000 -0.00739 -0.00728 0.08780 D44 -1.85383 -0.00154 0.00000 0.01032 0.01062 -1.84321 D45 1.87442 -0.00193 0.00000 -0.03558 -0.03534 1.83908 D46 0.54004 -0.00078 0.00000 -0.02010 -0.01998 0.52007 D47 0.06752 -0.00381 0.00000 -0.01716 -0.01703 0.05049 D48 0.60535 -0.00019 0.00000 -0.02000 -0.01991 0.58544 D49 -1.34356 -0.00162 0.00000 -0.00230 -0.00201 -1.34557 D50 2.38469 -0.00201 0.00000 -0.04820 -0.04797 2.33672 D51 -0.05544 0.00033 0.00000 -0.00472 -0.00469 -0.06013 D52 -0.52796 -0.00270 0.00000 -0.00177 -0.00175 -0.52970 D53 0.00987 0.00092 0.00000 -0.00462 -0.00463 0.00524 D54 -1.93904 -0.00051 0.00000 0.01309 0.01327 -1.92577 D55 1.78921 -0.00090 0.00000 -0.03281 -0.03269 1.75652 D56 -1.88773 0.00211 0.00000 0.03389 0.03368 -1.85405 D57 -2.36026 -0.00092 0.00000 0.03684 0.03663 -2.32363 D58 -1.82243 0.00270 0.00000 0.03399 0.03375 -1.78868 D59 2.51185 0.00127 0.00000 0.05170 0.05164 2.56349 D60 -0.04308 0.00088 0.00000 0.00580 0.00568 -0.03740 D61 1.91700 0.00025 0.00000 -0.01998 -0.02008 1.89692 D62 1.44448 -0.00278 0.00000 -0.01703 -0.01714 1.42734 D63 1.98231 0.00083 0.00000 -0.01988 -0.02002 1.96229 D64 0.03340 -0.00060 0.00000 -0.00217 -0.00212 0.03128 D65 -2.52153 -0.00099 0.00000 -0.04807 -0.04808 -2.56962 Item Value Threshold Converged? Maximum Force 0.031118 0.000450 NO RMS Force 0.005537 0.000300 NO Maximum Displacement 0.071937 0.001800 NO RMS Displacement 0.017340 0.001200 NO Predicted change in Energy=-4.364813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005250 -0.012932 -0.004221 2 1 0 -0.006505 -0.002261 1.061673 3 1 0 1.009146 -0.011178 -0.424252 4 6 0 -1.058980 -0.405766 -0.782233 5 1 0 -0.906654 -0.647159 -1.824025 6 6 0 -2.385268 -0.191938 -0.330801 7 1 0 -3.177705 -0.287815 -1.065842 8 6 0 -2.717823 0.424371 0.860602 9 1 0 -2.158610 0.440312 1.782586 10 1 0 -3.757271 0.699063 1.013173 11 1 0 -2.446071 2.672406 -0.001908 12 6 0 -1.663918 2.295012 0.618703 13 1 0 -1.762508 2.618418 1.648650 14 6 0 -0.350358 2.094272 0.224803 15 1 0 0.428777 2.247199 0.976928 16 1 0 0.014107 2.272459 -0.779613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066012 0.000000 3 H 1.088227 1.799889 0.000000 4 C 1.375575 2.161136 2.135649 0.000000 5 H 2.132018 3.090860 2.456446 1.080187 0.000000 6 C 2.419354 2.762875 3.400508 1.417235 2.150174 7 H 3.366571 3.829409 4.244748 2.140874 2.421083 8 C 2.890377 2.752034 3.966214 2.477861 3.411119 9 H 2.842604 2.312390 3.886986 2.916048 3.969589 10 H 3.962144 3.816079 5.028853 3.424165 4.241229 11 H 3.635933 3.773133 4.395284 3.465266 4.087716 12 C 2.915606 2.867177 3.681242 3.102060 3.898299 13 H 3.575046 3.208746 4.346696 3.943328 4.843135 14 C 2.149236 2.283427 2.588908 2.786837 3.467363 15 H 2.500044 2.292754 2.720368 3.513729 4.243350 16 H 2.413363 2.926621 2.516224 2.885206 3.234620 6 7 8 9 10 6 C 0.000000 7 H 1.085097 0.000000 8 C 1.381980 2.104730 0.000000 9 H 2.217548 3.111635 1.078438 0.000000 10 H 2.117201 2.373211 1.085903 1.792949 0.000000 11 H 2.883805 3.229575 2.423104 2.872159 2.577541 12 C 2.758046 3.435147 2.160677 2.244829 2.661726 13 H 3.493445 4.221071 2.519422 2.217877 2.840217 14 C 3.110677 3.915864 2.966092 2.903799 3.764996 15 H 3.946947 4.858592 3.638313 3.257069 4.463299 16 H 3.468672 4.101779 3.683636 3.826529 4.462392 11 12 13 14 15 11 H 0.000000 12 C 1.067401 0.000000 13 H 1.787321 1.084022 0.000000 14 C 2.185783 1.385963 2.072737 0.000000 15 H 3.066540 2.123672 2.321797 1.093677 0.000000 16 H 2.610987 2.184391 3.028615 1.083252 1.805000 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 -0.310424 -1.447997 0.499192 2 1 0 0.047294 -1.087257 1.436362 3 1 0 -0.130471 -2.510720 0.349277 4 6 0 -1.252875 -0.801166 -0.266055 5 1 0 -1.763464 -1.331356 -1.056626 6 6 0 -1.332525 0.613710 -0.247765 7 1 0 -1.910797 1.085149 -1.035662 8 6 0 -0.495972 1.436369 0.482495 9 1 0 -0.000742 1.224550 1.416791 10 1 0 -0.529565 2.501721 0.274930 11 1 0 1.304712 1.368492 -1.137493 12 6 0 1.420975 0.771496 -0.260324 13 1 0 2.017578 1.265185 0.498253 14 6 0 1.527245 -0.610170 -0.235815 15 1 0 2.157702 -1.051986 0.541007 16 1 0 1.469218 -1.237229 -1.117215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3336368 3.7527783 2.3559596 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.1686056489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.537034719 A.U. after 13 cycles Convg = 0.5696D-08 -V/T = 2.0097 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 0.016239568 0.017834032 -0.006379005 2 1 -0.003601726 -0.008898335 0.012613291 3 1 0.000440955 -0.003239849 0.000424605 4 6 -0.029142294 -0.000996939 0.011394034 5 1 0.001168392 -0.002228513 -0.004466835 6 6 0.016582888 -0.011744080 -0.012951702 7 1 -0.002397110 -0.002678488 -0.001447373 8 6 0.000992604 0.019022332 0.003154096 9 1 0.004667449 -0.014526632 0.000875024 10 1 -0.002111223 0.000115198 0.000563350 11 1 -0.003238061 0.004887082 -0.013220992 12 6 -0.005634291 0.005416991 0.016829381 13 1 -0.005117187 -0.000273733 0.003836919 14 6 0.019401377 -0.004680860 -0.006758094 15 1 -0.003000138 -0.001122301 -0.001919472 16 1 -0.005251204 0.003114096 -0.002547228 ------------------------------------------------------------------- Cartesian Forces: Max 0.029142294 RMS 0.009347402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016552507 RMS 0.003106667 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01070 0.00628 0.01913 0.02234 0.02572 Eigenvalues --- 0.02865 0.03864 0.04079 0.04300 0.04409 Eigenvalues --- 0.04967 0.05338 0.05506 0.05818 0.06046 Eigenvalues --- 0.06349 0.07401 0.08209 0.09391 0.09590 Eigenvalues --- 0.12626 0.12729 0.13061 0.13319 0.14637 Eigenvalues --- 0.14954 0.15776 0.17792 0.27515 0.29087 Eigenvalues --- 0.29296 0.29625 0.30333 0.30873 0.32431 Eigenvalues --- 0.33820 0.36102 0.36759 0.36891 0.38691 Eigenvalues --- 0.45085 0.47590 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R6 R13 1 0.39853 0.32546 0.27437 0.24384 0.23202 R5 R20 R16 R18 R7 1 0.22498 0.21355 0.19501 0.17430 0.17333 RFO step: Lambda0=9.071038885D-04 Lambda=-8.74346102D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.02121218 RMS(Int)= 0.00077574 Iteration 2 RMS(Cart)= 0.00048125 RMS(Int)= 0.00047482 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00047482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01447 0.00791 0.00000 0.02299 0.02306 2.03754 R2 2.05645 0.00076 0.00000 -0.00007 -0.00007 2.05638 R3 2.59946 0.01172 0.00000 0.01576 0.01557 2.61503 R4 4.06147 -0.00266 0.00000 0.06239 0.06214 4.12361 R5 4.72440 -0.00233 0.00000 0.01846 0.01836 4.74275 R6 4.56060 0.00180 0.00000 0.05557 0.05531 4.61591 R7 4.31505 0.00450 0.00000 0.08069 0.08093 4.39599 R8 4.89233 -0.00028 0.00000 0.06847 0.06843 4.96075 R9 2.04126 0.00497 0.00000 0.01235 0.01235 2.05361 R10 2.67819 -0.01655 0.00000 -0.03098 -0.03123 2.64695 R11 2.05054 0.00297 0.00000 0.00712 0.00712 2.05765 R12 2.61156 0.00682 0.00000 0.00583 0.00537 2.61694 R13 5.21195 0.00600 0.00000 0.12493 0.12547 5.33742 R14 2.03795 0.00203 0.00000 0.00526 0.00528 2.04324 R15 2.05206 0.00213 0.00000 0.00526 0.00554 2.05760 R16 4.57900 0.00317 0.00000 0.07121 0.07030 4.64930 R17 4.08309 -0.00229 0.00000 0.08560 0.08544 4.16853 R18 4.76102 -0.00114 0.00000 0.03937 0.03911 4.80012 R19 4.24211 0.00240 0.00000 0.09199 0.09329 4.33540 R20 5.02993 -0.00034 0.00000 0.06904 0.06858 5.09852 R21 2.01710 0.00870 0.00000 0.02168 0.02245 2.03955 R22 2.04850 0.00402 0.00000 0.00841 0.00863 2.05713 R23 2.61909 0.01229 0.00000 0.01030 0.01055 2.62964 R24 2.06675 -0.00212 0.00000 -0.00851 -0.00846 2.05829 R25 2.04705 0.00015 0.00000 0.00142 0.00171 2.04876 A1 1.97805 0.00224 0.00000 0.01942 0.01927 1.99733 A2 2.16501 -0.00548 0.00000 -0.03460 -0.03464 2.13036 A3 1.15973 0.00313 0.00000 0.01889 0.01916 1.17889 A4 1.88790 0.00287 0.00000 0.01244 0.01211 1.90001 A5 2.08963 0.00198 0.00000 0.00465 0.00423 2.09386 A6 1.56454 0.00102 0.00000 0.00643 0.00641 1.57094 A7 1.44151 0.00203 0.00000 0.02110 0.02120 1.46271 A8 1.78468 0.00016 0.00000 0.01289 0.01304 1.79772 A9 2.22838 -0.00034 0.00000 0.00907 0.00917 2.23755 A10 1.66248 0.00006 0.00000 0.00481 0.00481 1.66729 A11 0.75155 0.00038 0.00000 0.00062 0.00060 0.75216 A12 2.09463 -0.00231 0.00000 -0.01741 -0.01726 2.07737 A13 2.09528 0.00397 0.00000 0.02538 0.02527 2.12055 A14 2.06337 -0.00162 0.00000 -0.00849 -0.00849 2.05487 A15 2.04241 -0.00081 0.00000 0.00534 0.00533 2.04774 A16 2.17376 -0.00029 0.00000 -0.01525 -0.01562 2.15814 A17 1.57174 0.00125 0.00000 -0.00783 -0.00802 1.56372 A18 2.03494 0.00111 0.00000 0.01135 0.01171 2.04665 A19 2.09888 0.00149 0.00000 0.01663 0.01705 2.11593 A20 2.23806 -0.00695 0.00000 -0.05857 -0.05874 2.17932 A21 2.05362 0.00139 0.00000 0.01660 0.01631 2.06993 A22 1.65077 0.00015 0.00000 0.00381 0.00406 1.65483 A23 2.17338 0.00299 0.00000 0.02451 0.02480 2.19818 A24 1.95250 0.00404 0.00000 0.03184 0.03177 1.98426 A25 1.80539 0.00545 0.00000 0.02653 0.02540 1.83079 A26 1.07367 0.00368 0.00000 0.03251 0.03406 1.10773 A27 1.49340 0.00034 0.00000 0.01315 0.01342 1.50682 A28 1.66968 -0.00164 0.00000 -0.02445 -0.02460 1.64507 A29 0.73903 0.00261 0.00000 0.00320 0.00340 0.74243 A30 0.89676 -0.00075 0.00000 -0.03557 -0.03541 0.86135 A31 0.80192 0.00149 0.00000 -0.01032 -0.01033 0.79159 A32 1.49773 -0.00070 0.00000 -0.02523 -0.02543 1.47230 A33 2.18013 0.00013 0.00000 -0.03565 -0.03566 2.14447 A34 1.59023 -0.00136 0.00000 -0.00484 -0.00503 1.58521 A35 1.94841 -0.00056 0.00000 -0.01048 -0.01076 1.93765 A36 0.72945 0.00188 0.00000 -0.00148 -0.00152 0.72793 A37 2.01761 0.00336 0.00000 0.00816 0.00491 2.02251 A38 1.30139 0.00168 0.00000 0.00924 0.01010 1.31148 A39 1.80960 -0.00329 0.00000 -0.02579 -0.02561 1.78399 A40 1.28895 0.00173 0.00000 0.01282 0.01280 1.30175 A41 1.53734 -0.00215 0.00000 -0.03762 -0.03743 1.49990 A42 2.34711 -0.00002 0.00000 -0.01349 -0.01365 2.33346 A43 1.96091 0.00115 0.00000 0.02419 0.02416 1.98507 A44 2.19008 -0.00334 0.00000 -0.04351 -0.04457 2.14551 A45 1.98170 0.00258 0.00000 0.04537 0.04565 2.02735 A46 1.90615 -0.00181 0.00000 -0.00470 -0.00468 1.90147 A47 0.74677 0.00211 0.00000 -0.00264 -0.00264 0.74412 A48 1.74319 -0.00306 0.00000 -0.01249 -0.01248 1.73071 A49 1.33776 0.00048 0.00000 -0.00697 -0.00676 1.33100 A50 2.02660 0.00473 0.00000 0.00623 0.00547 2.03208 A51 2.32779 -0.00175 0.00000 -0.01150 -0.01138 2.31641 A52 1.48271 0.00052 0.00000 -0.01581 -0.01593 1.46678 A53 1.29183 0.00300 0.00000 0.01427 0.01421 1.30604 A54 2.04821 0.00099 0.00000 0.01115 0.01110 2.05931 A55 2.16346 -0.00379 0.00000 -0.02712 -0.02749 2.13598 A56 1.95515 0.00254 0.00000 0.02971 0.02986 1.98501 D1 -2.85441 0.00176 0.00000 0.02120 0.02097 -2.83344 D2 0.55202 0.00183 0.00000 0.02472 0.02448 0.57650 D3 -0.07171 -0.00205 0.00000 -0.01079 -0.01073 -0.08244 D4 -2.94847 -0.00197 0.00000 -0.00727 -0.00721 -2.95568 D5 1.85719 0.00021 0.00000 0.00880 0.00910 1.86628 D6 -1.01957 0.00028 0.00000 0.01231 0.01261 -1.00696 D7 1.94563 0.00150 0.00000 0.01392 0.01401 1.95963 D8 -0.93113 0.00157 0.00000 0.01744 0.01752 -0.91362 D9 1.40235 0.00041 0.00000 0.01641 0.01667 1.41902 D10 -1.47441 0.00048 0.00000 0.01992 0.02018 -1.45423 D11 0.86152 -0.00332 0.00000 -0.01136 -0.01110 0.85041 D12 2.88502 0.00037 0.00000 -0.00221 -0.00188 2.88314 D13 0.02282 0.00017 0.00000 -0.01041 -0.01005 0.01278 D14 0.71244 -0.00187 0.00000 -0.01879 -0.01886 0.69358 D15 0.00358 0.00057 0.00000 0.00270 0.00299 0.00657 D16 -2.85861 0.00036 0.00000 -0.00549 -0.00517 -2.86379 D17 -2.16900 -0.00167 0.00000 -0.01388 -0.01399 -2.18298 D18 -0.51946 -0.00377 0.00000 -0.02591 -0.02462 -0.54408 D19 2.94482 0.00144 0.00000 0.00769 0.00790 2.95272 D20 1.41960 0.00090 0.00000 -0.01010 -0.01053 1.40908 D21 0.85514 -0.00047 0.00000 0.00354 0.00351 0.85864 D22 2.90045 -0.00370 0.00000 -0.03323 -0.03186 2.86858 D23 0.08154 0.00151 0.00000 0.00037 0.00066 0.08220 D24 -1.44367 0.00097 0.00000 -0.01742 -0.01777 -1.46144 D25 -2.00814 -0.00040 0.00000 -0.00378 -0.00374 -2.01188 D26 -1.89287 0.00349 0.00000 0.03826 0.03821 -1.85466 D27 -2.87550 0.00080 0.00000 0.01472 0.01453 -2.86096 D28 2.15968 -0.00272 0.00000 -0.02598 -0.02673 2.13296 D29 -2.12596 -0.00177 0.00000 -0.02288 -0.02253 -2.14849 D30 -0.03069 0.00051 0.00000 0.01658 0.01661 -0.01408 D31 2.26501 0.00308 0.00000 0.03114 0.03105 2.29605 D32 1.28238 0.00038 0.00000 0.00759 0.00737 1.28975 D33 0.03437 -0.00313 0.00000 -0.03310 -0.03389 0.00049 D34 2.03192 -0.00218 0.00000 -0.03000 -0.02969 2.00222 D35 -2.15600 0.00010 0.00000 0.00946 0.00945 -2.14655 D36 -0.35914 -0.00060 0.00000 0.00041 0.00050 -0.35864 D37 -0.82871 -0.00165 0.00000 0.00789 0.00800 -0.82071 D38 -0.29377 -0.00030 0.00000 -0.00210 -0.00204 -0.29580 D39 -2.22478 -0.00076 0.00000 0.02098 0.02110 -2.20368 D40 1.45751 -0.00105 0.00000 -0.01819 -0.01792 1.43959 D41 0.02243 -0.00053 0.00000 -0.01558 -0.01535 0.00708 D42 -0.44714 -0.00158 0.00000 -0.00810 -0.00784 -0.45499 D43 0.08780 -0.00023 0.00000 -0.01809 -0.01789 0.06992 D44 -1.84321 -0.00069 0.00000 0.00499 0.00525 -1.83796 D45 1.83908 -0.00098 0.00000 -0.03418 -0.03377 1.80532 D46 0.52007 -0.00121 0.00000 -0.03364 -0.03334 0.48673 D47 0.05049 -0.00226 0.00000 -0.02615 -0.02583 0.02466 D48 0.58544 -0.00091 0.00000 -0.03615 -0.03587 0.54957 D49 -1.34557 -0.00137 0.00000 -0.01306 -0.01274 -1.35831 D50 2.33672 -0.00166 0.00000 -0.05224 -0.05175 2.28497 D51 -0.06013 0.00012 0.00000 -0.00864 -0.00864 -0.06877 D52 -0.52970 -0.00092 0.00000 -0.00116 -0.00114 -0.53084 D53 0.00524 0.00042 0.00000 -0.01115 -0.01118 -0.00593 D54 -1.92577 -0.00004 0.00000 0.01193 0.01196 -1.91381 D55 1.75652 -0.00032 0.00000 -0.02724 -0.02706 1.72946 D56 -1.85405 0.00111 0.00000 0.03335 0.03266 -1.82139 D57 -2.32363 0.00006 0.00000 0.04084 0.04017 -2.28346 D58 -1.78868 0.00141 0.00000 0.03084 0.03012 -1.75855 D59 2.56349 0.00095 0.00000 0.05393 0.05326 2.61675 D60 -0.03740 0.00067 0.00000 0.01475 0.01425 -0.02316 D61 1.89692 -0.00025 0.00000 -0.02629 -0.02644 1.87047 D62 1.42734 -0.00130 0.00000 -0.01880 -0.01894 1.40841 D63 1.96229 0.00005 0.00000 -0.02880 -0.02898 1.93331 D64 0.03128 -0.00041 0.00000 -0.00571 -0.00584 0.02543 D65 -2.56962 -0.00069 0.00000 -0.04489 -0.04486 -2.61448 Item Value Threshold Converged? Maximum Force 0.016553 0.000450 NO RMS Force 0.003107 0.000300 NO Maximum Displacement 0.098189 0.001800 NO RMS Displacement 0.021321 0.001200 NO Predicted change in Energy=-4.077298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005798 -0.011641 -0.004142 2 1 0 -0.021165 -0.016041 1.073730 3 1 0 1.007314 -0.025841 -0.429490 4 6 0 -1.075274 -0.415768 -0.767628 5 1 0 -0.917344 -0.670043 -1.812313 6 6 0 -2.392490 -0.206941 -0.339477 7 1 0 -3.182549 -0.318486 -1.080411 8 6 0 -2.722381 0.420645 0.850079 9 1 0 -2.126725 0.388353 1.751866 10 1 0 -3.760678 0.700210 1.021382 11 1 0 -2.418625 2.699028 -0.027303 12 6 0 -1.650150 2.336741 0.638315 13 1 0 -1.792175 2.635533 1.675414 14 6 0 -0.334720 2.130558 0.233932 15 1 0 0.453482 2.255360 0.975228 16 1 0 -0.006709 2.302797 -0.784959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078218 0.000000 3 H 1.088190 1.821410 0.000000 4 C 1.383816 2.159057 2.145590 0.000000 5 H 2.134284 3.091941 2.455912 1.086722 0.000000 6 C 2.429481 2.767088 3.405813 1.400706 2.135360 7 H 3.379063 3.837466 4.250211 2.132581 2.406330 8 C 2.891285 2.745412 3.968284 2.455509 3.396482 9 H 2.791275 2.248730 3.840843 2.846051 3.909754 10 H 3.967969 3.807849 5.036460 3.414287 4.241694 11 H 3.636770 3.785722 4.395876 3.471977 4.097651 12 C 2.944455 2.894609 3.712697 3.143797 3.947572 13 H 3.614021 3.244896 4.398940 3.974020 4.884301 14 C 2.182120 2.326255 2.625117 2.834663 3.517091 15 H 2.509757 2.322554 2.735661 3.536886 4.267028 16 H 2.442633 2.971859 2.564597 2.921083 3.274521 6 7 8 9 10 6 C 0.000000 7 H 1.088862 0.000000 8 C 1.384823 2.117750 0.000000 9 H 2.190598 3.104219 1.081234 0.000000 10 H 2.132322 2.406140 1.088835 1.816773 0.000000 11 H 2.922805 3.286032 2.460304 2.930847 2.626046 12 C 2.824440 3.514611 2.205889 2.294196 2.698018 13 H 3.535509 4.272463 2.540116 2.273233 2.836942 14 C 3.166561 3.979377 3.000727 2.924155 3.795150 15 H 3.986343 4.906226 3.669870 3.278163 4.492190 16 H 3.491302 4.128484 3.686560 3.820347 4.463568 11 12 13 14 15 11 H 0.000000 12 C 1.079284 0.000000 13 H 1.815411 1.088587 0.000000 14 C 2.175790 1.391543 2.111171 0.000000 15 H 3.074233 2.131995 2.382807 1.089200 0.000000 16 H 2.558981 2.174342 3.058110 1.084158 1.819968 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 0.293897 1.457196 0.490549 2 1 0 -0.038381 1.080430 1.444588 3 1 0 0.112542 2.519270 0.338020 4 6 0 1.253620 0.804580 -0.263090 5 1 0 1.761849 1.348356 -1.054909 6 6 0 1.365283 -0.591648 -0.255606 7 1 0 1.961995 -1.049606 -1.042898 8 6 0 0.535796 -1.423921 0.477203 9 1 0 0.079424 -1.165106 1.422617 10 1 0 0.574918 -2.495682 0.289164 11 1 0 -1.307035 -1.365186 -1.151789 12 6 0 -1.451676 -0.796835 -0.245749 13 1 0 -2.002259 -1.333437 0.524926 14 6 0 -1.572709 0.589381 -0.233558 15 1 0 -2.180699 1.042564 0.548319 16 1 0 -1.507620 1.185876 -1.136529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3484053 3.6302325 2.3099084 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.8364468184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541675078 A.U. after 14 cycles Convg = 0.7082D-08 -V/T = 2.0101 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 0.006179123 0.011813690 -0.000358955 2 1 -0.000954487 -0.005996867 0.003730244 3 1 -0.000160010 -0.002832436 0.001039251 4 6 -0.006803885 -0.001069081 0.001606564 5 1 0.000783985 -0.001383071 -0.000846620 6 6 0.001736907 -0.004189126 -0.004998774 7 1 -0.000556942 -0.001740143 0.000273076 8 6 0.001599367 0.013261189 0.002243038 9 1 0.001090222 -0.009497241 0.000242125 10 1 0.000634898 -0.000806806 0.001006877 11 1 0.001105347 0.002187021 -0.005063623 12 6 -0.004811855 0.004135526 0.007379870 13 1 -0.002764863 -0.000979852 -0.000386097 14 6 0.006829906 -0.005189021 -0.004199269 15 1 -0.000709884 -0.000439801 -0.001037025 16 1 -0.003197828 0.002726020 -0.000630681 ------------------------------------------------------------------- Cartesian Forces: Max 0.013261189 RMS 0.004240508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004801670 RMS 0.001279866 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00150 0.00737 0.01900 0.02180 0.02469 Eigenvalues --- 0.02847 0.03472 0.04037 0.04132 0.04487 Eigenvalues --- 0.04594 0.05268 0.05494 0.05791 0.05993 Eigenvalues --- 0.06177 0.07420 0.07751 0.09414 0.09727 Eigenvalues --- 0.12592 0.12760 0.12936 0.13339 0.14598 Eigenvalues --- 0.14891 0.15780 0.17848 0.27767 0.29288 Eigenvalues --- 0.29567 0.29712 0.30513 0.31042 0.32593 Eigenvalues --- 0.33935 0.36104 0.36885 0.36938 0.38644 Eigenvalues --- 0.45249 0.47481 Eigenvectors required to have negative eigenvalues: R4 R8 R6 R5 R7 1 0.47375 0.35023 0.30365 0.27508 0.21644 R17 R13 D65 D2 D1 1 0.19838 0.18877 -0.14315 -0.14122 -0.13475 RFO step: Lambda0=1.064163854D-03 Lambda=-3.93930120D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.01799899 RMS(Int)= 0.00041495 Iteration 2 RMS(Cart)= 0.00028633 RMS(Int)= 0.00024050 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00024050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03754 0.00208 0.00000 0.00496 0.00479 2.04233 R2 2.05638 -0.00041 0.00000 -0.00359 -0.00374 2.05264 R3 2.61503 0.00413 0.00000 -0.00351 -0.00365 2.61138 R4 4.12361 -0.00157 0.00000 0.13217 0.13210 4.25571 R5 4.74275 -0.00173 0.00000 0.06646 0.06653 4.80928 R6 4.61591 0.00069 0.00000 0.09732 0.09739 4.71330 R7 4.39599 0.00228 0.00000 0.09508 0.09498 4.49097 R8 4.96075 0.00020 0.00000 0.11931 0.11941 5.08016 R9 2.05361 0.00125 0.00000 0.00316 0.00316 2.05676 R10 2.64695 -0.00240 0.00000 0.00946 0.00943 2.65638 R11 2.05765 0.00040 0.00000 0.00052 0.00052 2.05817 R12 2.61694 0.00325 0.00000 -0.00220 -0.00234 2.61460 R13 5.33742 0.00262 0.00000 0.08827 0.08845 5.42587 R14 2.04324 0.00047 0.00000 0.00049 0.00047 2.04371 R15 2.05760 0.00006 0.00000 -0.00311 -0.00295 2.05465 R16 4.64930 0.00098 0.00000 0.04793 0.04759 4.69689 R17 4.16853 -0.00148 0.00000 0.05663 0.05644 4.22496 R18 4.80012 -0.00158 0.00000 0.01369 0.01365 4.81377 R19 4.33540 0.00230 0.00000 0.07886 0.07957 4.41497 R20 5.09852 -0.00081 0.00000 0.03836 0.03809 5.13661 R21 2.03955 0.00212 0.00000 0.00380 0.00412 2.04367 R22 2.05713 0.00048 0.00000 -0.00204 -0.00197 2.05516 R23 2.62964 0.00480 0.00000 -0.00876 -0.00873 2.62091 R24 2.05829 -0.00027 0.00000 -0.00405 -0.00407 2.05422 R25 2.04876 -0.00021 0.00000 -0.00142 -0.00149 2.04727 A1 1.99733 0.00097 0.00000 0.01305 0.01300 2.01033 A2 2.13036 -0.00205 0.00000 -0.01502 -0.01532 2.11504 A3 1.17889 0.00203 0.00000 0.00074 0.00081 1.17970 A4 1.90001 0.00189 0.00000 -0.01758 -0.01783 1.88218 A5 2.09386 0.00002 0.00000 0.00801 0.00818 2.10203 A6 1.57094 0.00072 0.00000 -0.00183 -0.00185 1.56909 A7 1.46271 0.00188 0.00000 0.01603 0.01596 1.47868 A8 1.79772 0.00018 0.00000 -0.00506 -0.00500 1.79272 A9 2.23755 0.00030 0.00000 -0.01095 -0.01100 2.22655 A10 1.66729 -0.00051 0.00000 -0.00911 -0.00913 1.65816 A11 0.75216 0.00040 0.00000 -0.01100 -0.01094 0.74121 A12 2.07737 -0.00083 0.00000 -0.00753 -0.00750 2.06987 A13 2.12055 0.00079 0.00000 0.00821 0.00817 2.12872 A14 2.05487 0.00006 0.00000 0.00052 0.00053 2.05540 A15 2.04774 -0.00018 0.00000 0.00265 0.00246 2.05020 A16 2.15814 -0.00060 0.00000 -0.00681 -0.00695 2.15119 A17 1.56372 0.00030 0.00000 0.00705 0.00704 1.57076 A18 2.04665 0.00078 0.00000 0.00737 0.00760 2.05425 A19 2.11593 0.00084 0.00000 0.00727 0.00755 2.12348 A20 2.17932 -0.00352 0.00000 -0.03899 -0.03922 2.14010 A21 2.06993 0.00055 0.00000 0.01035 0.01016 2.08009 A22 1.65483 0.00002 0.00000 0.00674 0.00698 1.66182 A23 2.19818 0.00127 0.00000 0.02035 0.02048 2.21867 A24 1.98426 0.00183 0.00000 0.01730 0.01712 2.00138 A25 1.83079 0.00297 0.00000 0.02204 0.02160 1.85238 A26 1.10773 0.00294 0.00000 0.03214 0.03285 1.14058 A27 1.50682 0.00088 0.00000 0.01043 0.01049 1.51731 A28 1.64507 -0.00061 0.00000 -0.01838 -0.01844 1.62663 A29 0.74243 0.00074 0.00000 -0.00029 -0.00027 0.74216 A30 0.86135 -0.00057 0.00000 -0.02661 -0.02641 0.83494 A31 0.79159 0.00057 0.00000 -0.00908 -0.00908 0.78251 A32 1.47230 -0.00018 0.00000 -0.01391 -0.01390 1.45840 A33 2.14447 0.00014 0.00000 -0.03013 -0.03003 2.11444 A34 1.58521 -0.00068 0.00000 -0.00097 -0.00101 1.58420 A35 1.93765 -0.00042 0.00000 -0.00855 -0.00860 1.92905 A36 0.72793 0.00060 0.00000 -0.00368 -0.00373 0.72420 A37 2.02251 0.00170 0.00000 0.00313 0.00165 2.02416 A38 1.31148 0.00120 0.00000 0.00427 0.00459 1.31607 A39 1.78399 -0.00177 0.00000 -0.01956 -0.01930 1.76469 A40 1.30175 0.00151 0.00000 0.01329 0.01331 1.31506 A41 1.49990 -0.00100 0.00000 -0.02937 -0.02924 1.47067 A42 2.33346 -0.00031 0.00000 -0.01055 -0.01057 2.32289 A43 1.98507 0.00070 0.00000 0.01635 0.01625 2.00131 A44 2.14551 -0.00187 0.00000 -0.02713 -0.02748 2.11803 A45 2.02735 0.00120 0.00000 0.02794 0.02793 2.05527 A46 1.90147 -0.00003 0.00000 -0.00295 -0.00293 1.89853 A47 0.74412 0.00044 0.00000 -0.01512 -0.01487 0.72926 A48 1.73071 -0.00070 0.00000 -0.00559 -0.00559 1.72512 A49 1.33100 0.00035 0.00000 -0.01094 -0.01087 1.32013 A50 2.03208 0.00205 0.00000 -0.01545 -0.01573 2.01635 A51 2.31641 -0.00023 0.00000 -0.01396 -0.01370 2.30271 A52 1.46678 -0.00025 0.00000 -0.02660 -0.02662 1.44015 A53 1.30604 0.00197 0.00000 0.00474 0.00460 1.31064 A54 2.05931 0.00061 0.00000 0.01924 0.01903 2.07834 A55 2.13598 -0.00248 0.00000 -0.01310 -0.01359 2.12239 A56 1.98501 0.00148 0.00000 0.01414 0.01388 1.99889 D1 -2.83344 0.00181 0.00000 -0.00601 -0.00579 -2.83922 D2 0.57650 0.00174 0.00000 -0.01124 -0.01107 0.56543 D3 -0.08244 -0.00120 0.00000 0.01531 0.01527 -0.06716 D4 -2.95568 -0.00127 0.00000 0.01007 0.00999 -2.94569 D5 1.86628 0.00034 0.00000 0.01599 0.01600 1.88228 D6 -1.00696 0.00026 0.00000 0.01075 0.01072 -0.99625 D7 1.95963 0.00033 0.00000 0.01024 0.01026 1.96989 D8 -0.91362 0.00026 0.00000 0.00501 0.00498 -0.90864 D9 1.41902 0.00069 0.00000 0.02909 0.02895 1.44797 D10 -1.45423 0.00061 0.00000 0.02385 0.02367 -1.43056 D11 0.85041 -0.00052 0.00000 -0.00085 -0.00080 0.84961 D12 2.88314 0.00028 0.00000 0.01336 0.01359 2.89673 D13 0.01278 0.00013 0.00000 -0.00173 -0.00149 0.01129 D14 0.69358 -0.00084 0.00000 -0.00061 -0.00076 0.69282 D15 0.00657 0.00034 0.00000 0.00940 0.00955 0.01612 D16 -2.86379 0.00019 0.00000 -0.00569 -0.00553 -2.86931 D17 -2.18298 -0.00078 0.00000 -0.00457 -0.00480 -2.18778 D18 -0.54408 -0.00251 0.00000 -0.01365 -0.01290 -0.55698 D19 2.95272 0.00103 0.00000 0.02153 0.02168 2.97440 D20 1.40908 -0.00002 0.00000 0.00525 0.00505 1.41412 D21 0.85864 0.00007 0.00000 0.01806 0.01812 0.87676 D22 2.86858 -0.00253 0.00000 -0.02806 -0.02726 2.84132 D23 0.08220 0.00102 0.00000 0.00712 0.00732 0.08952 D24 -1.46144 -0.00003 0.00000 -0.00915 -0.00932 -1.47076 D25 -2.01188 0.00005 0.00000 0.00365 0.00375 -2.00812 D26 -1.85466 0.00186 0.00000 0.03194 0.03187 -1.82279 D27 -2.86096 0.00085 0.00000 0.01711 0.01706 -2.84390 D28 2.13296 -0.00157 0.00000 -0.01396 -0.01434 2.11862 D29 -2.14849 -0.00082 0.00000 -0.00919 -0.00905 -2.15754 D30 -0.01408 0.00023 0.00000 0.01256 0.01252 -0.00156 D31 2.29605 0.00155 0.00000 0.02096 0.02083 2.31689 D32 1.28975 0.00053 0.00000 0.00614 0.00603 1.29578 D33 0.00049 -0.00189 0.00000 -0.02494 -0.02537 -0.02489 D34 2.00222 -0.00114 0.00000 -0.02017 -0.02009 1.98214 D35 -2.14655 -0.00009 0.00000 0.00158 0.00148 -2.14507 D36 -0.35864 -0.00042 0.00000 0.00149 0.00148 -0.35716 D37 -0.82071 -0.00050 0.00000 0.01484 0.01467 -0.80603 D38 -0.29580 -0.00048 0.00000 -0.00430 -0.00423 -0.30003 D39 -2.20368 -0.00058 0.00000 0.02889 0.02896 -2.17473 D40 1.43959 -0.00014 0.00000 -0.02159 -0.02155 1.41805 D41 0.00708 -0.00027 0.00000 -0.00815 -0.00807 -0.00099 D42 -0.45499 -0.00035 0.00000 0.00520 0.00513 -0.44986 D43 0.06992 -0.00033 0.00000 -0.01394 -0.01378 0.05614 D44 -1.83796 -0.00043 0.00000 0.01925 0.01941 -1.81855 D45 1.80532 0.00001 0.00000 -0.03123 -0.03109 1.77422 D46 0.48673 -0.00089 0.00000 -0.02301 -0.02287 0.46386 D47 0.02466 -0.00098 0.00000 -0.00966 -0.00967 0.01499 D48 0.54957 -0.00096 0.00000 -0.02880 -0.02857 0.52099 D49 -1.35831 -0.00106 0.00000 0.00439 0.00461 -1.35370 D50 2.28497 -0.00061 0.00000 -0.04609 -0.04589 2.23908 D51 -0.06877 0.00027 0.00000 0.00028 0.00023 -0.06854 D52 -0.53084 0.00019 0.00000 0.01363 0.01343 -0.51741 D53 -0.00593 0.00020 0.00000 -0.00551 -0.00548 -0.01141 D54 -1.91381 0.00011 0.00000 0.02768 0.02771 -1.88610 D55 1.72946 0.00055 0.00000 -0.02280 -0.02279 1.70667 D56 -1.82139 0.00013 0.00000 0.01720 0.01692 -1.80447 D57 -2.28346 0.00005 0.00000 0.03055 0.03012 -2.25334 D58 -1.75855 0.00007 0.00000 0.01141 0.01122 -1.74734 D59 2.61675 -0.00003 0.00000 0.04460 0.04440 2.66116 D60 -0.02316 0.00041 0.00000 -0.00588 -0.00610 -0.02925 D61 1.87047 -0.00021 0.00000 -0.02364 -0.02376 1.84671 D62 1.40841 -0.00029 0.00000 -0.01029 -0.01056 1.39784 D63 1.93331 -0.00027 0.00000 -0.02943 -0.02947 1.90384 D64 0.02543 -0.00037 0.00000 0.00376 0.00372 0.02915 D65 -2.61448 0.00007 0.00000 -0.04672 -0.04678 -2.66126 Item Value Threshold Converged? Maximum Force 0.004802 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.079890 0.001800 NO RMS Displacement 0.018081 0.001200 NO Predicted change in Energy=-1.030591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010130 -0.038120 -0.006860 2 1 0 -0.034006 -0.033693 1.072983 3 1 0 1.011055 -0.053818 -0.428473 4 6 0 -1.075416 -0.432232 -0.765721 5 1 0 -0.913314 -0.696237 -1.809092 6 6 0 -2.397962 -0.210521 -0.344179 7 1 0 -3.187973 -0.331020 -1.084170 8 6 0 -2.719753 0.423543 0.842716 9 1 0 -2.102093 0.352645 1.727634 10 1 0 -3.753825 0.701030 1.032073 11 1 0 -2.402895 2.726035 -0.038063 12 6 0 -1.646950 2.375746 0.651436 13 1 0 -1.817665 2.650086 1.689872 14 6 0 -0.336868 2.172833 0.243913 15 1 0 0.463802 2.266333 0.973197 16 1 0 -0.030658 2.331853 -0.783043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080754 0.000000 3 H 1.086211 1.829462 0.000000 4 C 1.381884 2.150396 2.147160 0.000000 5 H 2.129297 3.085207 2.453978 1.088392 0.000000 6 C 2.437707 2.761866 3.413658 1.405697 2.141512 7 H 3.387367 3.832652 4.258946 2.138820 2.415155 8 C 2.896062 2.734104 3.970230 2.454235 3.398414 9 H 2.760916 2.203363 3.808636 2.808366 3.875794 10 H 3.974052 3.791905 5.040543 3.419097 4.253596 11 H 3.669362 3.802914 4.419848 3.502333 4.131264 12 C 3.001002 2.929963 3.759518 3.196831 4.003686 13 H 3.666904 3.280955 4.449735 4.010182 4.925290 14 C 2.252023 2.376519 2.688304 2.889841 3.574729 15 H 2.544962 2.355396 2.765369 3.560235 4.291200 16 H 2.494172 3.006768 2.627225 2.954993 3.316804 6 7 8 9 10 6 C 0.000000 7 H 1.089139 0.000000 8 C 1.383585 2.121671 0.000000 9 H 2.167281 3.090757 1.081485 0.000000 10 H 2.136202 2.421529 1.087272 1.825759 0.000000 11 H 2.952472 3.325098 2.485486 2.973407 2.659107 12 C 2.871245 3.565623 2.235753 2.336300 2.718176 13 H 3.557693 4.296516 2.547339 2.315289 2.824931 14 C 3.205361 4.020185 3.016077 2.937777 3.803024 15 H 4.007490 4.930970 3.680750 3.288646 4.499112 16 H 3.501485 4.141281 3.676408 3.809411 4.451539 11 12 13 14 15 11 H 0.000000 12 C 1.081464 0.000000 13 H 1.825930 1.087545 0.000000 14 C 2.157315 1.386925 2.123988 0.000000 15 H 3.074397 2.137937 2.421978 1.087046 0.000000 16 H 2.517515 2.161494 3.067568 1.083371 1.825695 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 -0.419416 -1.448362 0.487460 2 1 0 -0.067128 -1.081989 1.441239 3 1 0 -0.306252 -2.517508 0.332620 4 6 0 -1.319343 -0.722729 -0.269635 5 1 0 -1.862535 -1.232373 -1.063237 6 6 0 -1.332405 0.682900 -0.265262 7 1 0 -1.899590 1.182458 -1.049460 8 6 0 -0.449586 1.447523 0.476552 9 1 0 -0.053224 1.121293 1.428436 10 1 0 -0.412431 2.521882 0.313663 11 1 0 1.422860 1.270880 -1.148374 12 6 0 1.538518 0.709365 -0.231375 13 1 0 2.087101 1.227345 0.551893 14 6 0 1.569910 -0.677203 -0.233304 15 1 0 2.111972 -1.194504 0.554248 16 1 0 1.453164 -1.246452 -1.147644 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3393431 3.5201596 2.2641070 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5855787419 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542808164 A.U. after 14 cycles Convg = 0.9195D-08 -V/T = 2.0101 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 0.000842061 0.005861776 0.000075348 2 1 0.000333480 -0.002961199 0.001945410 3 1 0.000705567 -0.002822687 0.000687238 4 6 -0.001721596 0.000937363 0.000555655 5 1 -0.000052801 -0.000834817 -0.000208937 6 6 -0.000375262 -0.001664960 -0.001873764 7 1 -0.000060762 -0.000806059 -0.000035604 8 6 0.001907506 0.004390415 -0.000113432 9 1 0.000136677 -0.004964908 0.000871609 10 1 0.000035100 -0.000585329 0.001240258 11 1 0.000352455 0.001188255 -0.002361398 12 6 -0.000286508 0.004260066 0.002149375 13 1 -0.002011488 -0.001137258 -0.000223220 14 6 0.001942546 -0.001688000 -0.001801893 15 1 -0.000001166 -0.000591205 -0.000174191 16 1 -0.001745809 0.001418549 -0.000732453 ------------------------------------------------------------------- Cartesian Forces: Max 0.005861776 RMS 0.001882410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001796038 RMS 0.000612955 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00642 0.00723 0.01891 0.02191 0.02487 Eigenvalues --- 0.02866 0.03639 0.04069 0.04105 0.04534 Eigenvalues --- 0.04563 0.05268 0.05499 0.05790 0.05978 Eigenvalues --- 0.06152 0.07456 0.07794 0.09536 0.09798 Eigenvalues --- 0.12568 0.12837 0.12928 0.13419 0.14642 Eigenvalues --- 0.14938 0.15779 0.17830 0.27952 0.29656 Eigenvalues --- 0.29765 0.29924 0.30657 0.31247 0.32870 Eigenvalues --- 0.34032 0.36104 0.36886 0.37049 0.38600 Eigenvalues --- 0.45359 0.47527 Eigenvectors required to have negative eigenvalues: R4 R8 R6 R17 R5 1 0.43206 0.34187 0.28177 0.26086 0.24635 R7 R13 R19 R16 R20 1 0.19956 0.19778 0.17433 0.17049 0.16585 RFO step: Lambda0=9.956538229D-08 Lambda=-1.27775813D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01264689 RMS(Int)= 0.00032140 Iteration 2 RMS(Cart)= 0.00020953 RMS(Int)= 0.00020382 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04233 0.00100 0.00000 0.00640 0.00670 2.04903 R2 2.05264 0.00011 0.00000 0.00222 0.00233 2.05498 R3 2.61138 0.00113 0.00000 0.00816 0.00824 2.61962 R4 4.25571 -0.00084 0.00000 -0.04952 -0.04966 4.20605 R5 4.80928 -0.00085 0.00000 -0.04622 -0.04632 4.76296 R6 4.71330 0.00048 0.00000 -0.01335 -0.01329 4.70001 R7 4.49097 0.00124 0.00000 0.02409 0.02405 4.51502 R8 5.08016 0.00080 0.00000 0.00042 0.00036 5.08052 R9 2.05676 0.00040 0.00000 0.00217 0.00217 2.05894 R10 2.65638 -0.00127 0.00000 -0.00717 -0.00713 2.64926 R11 2.05817 0.00016 0.00000 0.00048 0.00048 2.05866 R12 2.61460 0.00060 0.00000 0.00382 0.00376 2.61836 R13 5.42587 0.00107 0.00000 0.04942 0.04950 5.47537 R14 2.04371 0.00055 0.00000 0.00284 0.00279 2.04650 R15 2.05465 0.00027 0.00000 0.00140 0.00147 2.05612 R16 4.69689 0.00079 0.00000 0.04258 0.04244 4.73933 R17 4.22496 -0.00031 0.00000 0.04641 0.04631 4.27127 R18 4.81377 -0.00069 0.00000 0.01533 0.01539 4.82916 R19 4.41497 0.00180 0.00000 0.07912 0.07926 4.49422 R20 5.13661 -0.00004 0.00000 0.04577 0.04568 5.18229 R21 2.04367 0.00104 0.00000 0.00501 0.00517 2.04884 R22 2.05516 0.00015 0.00000 -0.00013 -0.00011 2.05505 R23 2.62091 0.00154 0.00000 0.00710 0.00706 2.62797 R24 2.05422 0.00029 0.00000 0.00166 0.00172 2.05594 R25 2.04727 0.00016 0.00000 0.00165 0.00170 2.04897 A1 2.01033 -0.00014 0.00000 -0.00393 -0.00517 2.00515 A2 2.11504 -0.00032 0.00000 -0.00754 -0.00851 2.10653 A3 1.17970 0.00087 0.00000 0.03224 0.03227 1.21197 A4 1.88218 0.00100 0.00000 0.03871 0.03867 1.92085 A5 2.10203 -0.00018 0.00000 -0.01512 -0.01610 2.08593 A6 1.56909 0.00058 0.00000 0.01931 0.01951 1.58860 A7 1.47868 0.00129 0.00000 0.03134 0.03151 1.51018 A8 1.79272 0.00004 0.00000 0.01538 0.01539 1.80811 A9 2.22655 0.00021 0.00000 0.02075 0.02083 2.24738 A10 1.65816 -0.00043 0.00000 0.00422 0.00427 1.66243 A11 0.74121 0.00034 0.00000 0.00935 0.00936 0.75058 A12 2.06987 -0.00006 0.00000 -0.00258 -0.00266 2.06721 A13 2.12872 0.00047 0.00000 0.00376 0.00386 2.13258 A14 2.05540 -0.00034 0.00000 0.00178 0.00168 2.05709 A15 2.05020 0.00004 0.00000 0.00801 0.00806 2.05826 A16 2.15119 -0.00060 0.00000 -0.01820 -0.01827 2.13291 A17 1.57076 -0.00011 0.00000 -0.01557 -0.01559 1.55517 A18 2.05425 0.00059 0.00000 0.01232 0.01233 2.06658 A19 2.12348 0.00045 0.00000 0.01528 0.01531 2.13879 A20 2.14010 -0.00118 0.00000 -0.02333 -0.02354 2.11657 A21 2.08009 0.00028 0.00000 0.00965 0.00963 2.08971 A22 1.66182 -0.00003 0.00000 -0.00689 -0.00678 1.65503 A23 2.21867 0.00066 0.00000 0.00366 0.00362 2.22229 A24 2.00138 0.00028 0.00000 0.00381 0.00365 2.00503 A25 1.85238 0.00141 0.00000 0.02220 0.02195 1.87433 A26 1.14058 0.00149 0.00000 0.03177 0.03207 1.17265 A27 1.51731 0.00044 0.00000 0.01564 0.01571 1.53302 A28 1.62663 -0.00052 0.00000 -0.00982 -0.00981 1.61682 A29 0.74216 0.00027 0.00000 -0.00154 -0.00155 0.74062 A30 0.83494 -0.00029 0.00000 -0.01486 -0.01481 0.82013 A31 0.78251 0.00013 0.00000 -0.00424 -0.00422 0.77829 A32 1.45840 -0.00015 0.00000 -0.01148 -0.01148 1.44692 A33 2.11444 -0.00022 0.00000 -0.01721 -0.01717 2.09727 A34 1.58420 -0.00027 0.00000 -0.00611 -0.00622 1.57797 A35 1.92905 -0.00039 0.00000 -0.01081 -0.01091 1.91814 A36 0.72420 0.00017 0.00000 -0.00678 -0.00675 0.71745 A37 2.02416 0.00065 0.00000 -0.00021 -0.00087 2.02329 A38 1.31607 0.00040 0.00000 0.00418 0.00440 1.32047 A39 1.76469 -0.00087 0.00000 -0.01666 -0.01666 1.74803 A40 1.31506 0.00076 0.00000 0.01314 0.01315 1.32821 A41 1.47067 -0.00076 0.00000 -0.02320 -0.02306 1.44761 A42 2.32289 -0.00029 0.00000 -0.01336 -0.01348 2.30941 A43 2.00131 0.00018 0.00000 0.00837 0.00825 2.00956 A44 2.11803 -0.00079 0.00000 -0.01820 -0.01845 2.09958 A45 2.05527 0.00077 0.00000 0.02299 0.02301 2.07829 A46 1.89853 -0.00006 0.00000 0.00106 0.00105 1.89958 A47 0.72926 0.00003 0.00000 -0.00049 -0.00073 0.72852 A48 1.72512 -0.00014 0.00000 -0.00359 -0.00353 1.72159 A49 1.32013 -0.00006 0.00000 0.00115 0.00125 1.32138 A50 2.01635 0.00095 0.00000 0.02045 0.02027 2.03662 A51 2.30271 -0.00018 0.00000 -0.00031 -0.00050 2.30221 A52 1.44015 -0.00023 0.00000 -0.00303 -0.00289 1.43727 A53 1.31064 0.00110 0.00000 0.02407 0.02421 1.33484 A54 2.07834 0.00041 0.00000 -0.00155 -0.00163 2.07672 A55 2.12239 -0.00140 0.00000 -0.01900 -0.01895 2.10344 A56 1.99889 0.00085 0.00000 0.01471 0.01461 2.01350 D1 -2.83922 0.00112 0.00000 0.05426 0.05398 -2.78525 D2 0.56543 0.00082 0.00000 0.04095 0.04069 0.60612 D3 -0.06716 -0.00093 0.00000 -0.03140 -0.03105 -0.09821 D4 -2.94569 -0.00123 0.00000 -0.04471 -0.04433 -2.99003 D5 1.88228 0.00014 0.00000 0.00571 0.00565 1.88794 D6 -0.99625 -0.00016 0.00000 -0.00760 -0.00763 -1.00388 D7 1.96989 0.00004 0.00000 0.00441 0.00432 1.97421 D8 -0.90864 -0.00026 0.00000 -0.00890 -0.00896 -0.91760 D9 1.44797 0.00031 0.00000 0.00662 0.00673 1.45470 D10 -1.43056 0.00001 0.00000 -0.00669 -0.00655 -1.43711 D11 0.84961 -0.00011 0.00000 0.00871 0.00884 0.85845 D12 2.89673 0.00032 0.00000 0.00151 0.00153 2.89826 D13 0.01129 0.00010 0.00000 -0.01024 -0.01023 0.00106 D14 0.69282 -0.00016 0.00000 -0.00969 -0.00967 0.68315 D15 0.01612 -0.00001 0.00000 -0.01107 -0.01105 0.00507 D16 -2.86931 -0.00023 0.00000 -0.02282 -0.02281 -2.89213 D17 -2.18778 -0.00049 0.00000 -0.02226 -0.02226 -2.21004 D18 -0.55698 -0.00117 0.00000 -0.02108 -0.02090 -0.57788 D19 2.97440 0.00062 0.00000 0.00780 0.00784 2.98223 D20 1.41412 0.00012 0.00000 -0.00716 -0.00726 1.40686 D21 0.87676 0.00043 0.00000 0.00853 0.00860 0.88536 D22 2.84132 -0.00131 0.00000 -0.03225 -0.03210 2.80922 D23 0.08952 0.00048 0.00000 -0.00338 -0.00337 0.08615 D24 -1.47076 -0.00002 0.00000 -0.01833 -0.01846 -1.48923 D25 -2.00812 0.00029 0.00000 -0.00264 -0.00260 -2.01072 D26 -1.82279 0.00100 0.00000 0.01876 0.01871 -1.80409 D27 -2.84390 0.00063 0.00000 0.01766 0.01764 -2.82626 D28 2.11862 -0.00063 0.00000 -0.01206 -0.01222 2.10640 D29 -2.15754 -0.00055 0.00000 -0.01195 -0.01193 -2.16947 D30 -0.00156 0.00012 0.00000 0.00491 0.00489 0.00333 D31 2.31689 0.00086 0.00000 0.01417 0.01416 2.33105 D32 1.29578 0.00049 0.00000 0.01307 0.01310 1.30888 D33 -0.02489 -0.00077 0.00000 -0.01665 -0.01676 -0.04165 D34 1.98214 -0.00069 0.00000 -0.01654 -0.01647 1.96567 D35 -2.14507 -0.00002 0.00000 0.00032 0.00034 -2.14472 D36 -0.35716 -0.00018 0.00000 -0.00566 -0.00565 -0.36282 D37 -0.80603 -0.00031 0.00000 -0.00476 -0.00451 -0.81055 D38 -0.30003 -0.00025 0.00000 -0.01092 -0.01083 -0.31086 D39 -2.17473 -0.00018 0.00000 -0.00408 -0.00399 -2.17872 D40 1.41805 -0.00008 0.00000 0.00698 0.00704 1.42509 D41 -0.00099 -0.00014 0.00000 -0.00792 -0.00791 -0.00890 D42 -0.44986 -0.00027 0.00000 -0.00702 -0.00677 -0.45663 D43 0.05614 -0.00021 0.00000 -0.01318 -0.01308 0.04306 D44 -1.81855 -0.00015 0.00000 -0.00634 -0.00624 -1.82480 D45 1.77422 -0.00004 0.00000 0.00472 0.00479 1.77901 D46 0.46386 -0.00040 0.00000 -0.01982 -0.01974 0.44412 D47 0.01499 -0.00054 0.00000 -0.01891 -0.01860 -0.00361 D48 0.52099 -0.00047 0.00000 -0.02507 -0.02492 0.49607 D49 -1.35370 -0.00041 0.00000 -0.01824 -0.01808 -1.37178 D50 2.23908 -0.00031 0.00000 -0.00718 -0.00705 2.23203 D51 -0.06854 0.00027 0.00000 0.00162 0.00148 -0.06706 D52 -0.51741 0.00014 0.00000 0.00253 0.00262 -0.51479 D53 -0.01141 0.00020 0.00000 -0.00363 -0.00370 -0.01511 D54 -1.88610 0.00027 0.00000 0.00320 0.00315 -1.88296 D55 1.70667 0.00037 0.00000 0.01427 0.01418 1.72085 D56 -1.80447 0.00012 0.00000 0.01041 0.01022 -1.79425 D57 -2.25334 -0.00001 0.00000 0.01132 0.01136 -2.24198 D58 -1.74734 0.00005 0.00000 0.00516 0.00504 -1.74230 D59 2.66116 0.00011 0.00000 0.01199 0.01188 2.67304 D60 -0.02925 0.00022 0.00000 0.02306 0.02291 -0.00634 D61 1.84671 -0.00031 0.00000 -0.02109 -0.02128 1.82543 D62 1.39784 -0.00044 0.00000 -0.02019 -0.02014 1.37770 D63 1.90384 -0.00038 0.00000 -0.02635 -0.02646 1.87738 D64 0.02915 -0.00032 0.00000 -0.01951 -0.01962 0.00953 D65 -2.66126 -0.00021 0.00000 -0.00845 -0.00859 -2.66984 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.075748 0.001800 NO RMS Displacement 0.012688 0.001200 NO Predicted change in Energy=-6.690753D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000043 -0.011290 0.001099 2 1 0 -0.044373 -0.040115 1.084106 3 1 0 1.002164 -0.065197 -0.417487 4 6 0 -1.082051 -0.420837 -0.762576 5 1 0 -0.907987 -0.700676 -1.801082 6 6 0 -2.406604 -0.212132 -0.353431 7 1 0 -3.195863 -0.344763 -1.092523 8 6 0 -2.720286 0.418025 0.840018 9 1 0 -2.089667 0.312560 1.714090 10 1 0 -3.751857 0.692816 1.050265 11 1 0 -2.383919 2.737898 -0.051516 12 6 0 -1.636864 2.393006 0.654495 13 1 0 -1.826565 2.655128 1.692731 14 6 0 -0.326933 2.177274 0.240402 15 1 0 0.477419 2.267053 0.967457 16 1 0 -0.040962 2.345713 -0.791824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084297 0.000000 3 H 1.087446 1.830478 0.000000 4 C 1.386243 2.152199 2.142316 0.000000 5 H 2.132480 3.083258 2.442712 1.089543 0.000000 6 C 2.440812 2.770603 3.412534 1.401926 2.140145 7 H 3.394183 3.842189 4.261134 2.140760 2.421385 8 C 2.878857 2.725799 3.958719 2.440453 3.392835 9 H 2.721350 2.168983 3.774353 2.772550 3.844405 10 H 3.958866 3.779388 5.032852 3.413865 4.261408 11 H 3.639185 3.805321 4.410990 3.489710 4.130756 12 C 2.981065 2.939502 3.762496 3.199003 4.016464 13 H 3.647957 3.288004 4.455884 4.005545 4.930713 14 C 2.225744 2.389245 2.688493 2.885542 3.576015 15 H 2.520449 2.368311 2.762756 3.556644 4.288539 16 H 2.487140 3.035012 2.653437 2.956099 3.324277 6 7 8 9 10 6 C 0.000000 7 H 1.089394 0.000000 8 C 1.385574 2.131370 0.000000 9 H 2.156477 3.087527 1.082961 0.000000 10 H 2.144528 2.444840 1.088050 1.829791 0.000000 11 H 2.965526 3.353468 2.507944 3.014334 2.695837 12 C 2.897440 3.602489 2.260258 2.378240 2.742348 13 H 3.569931 4.316476 2.555481 2.357393 2.823151 14 C 3.222877 4.045754 3.030286 2.959078 3.819634 15 H 4.026002 4.955613 3.696006 3.311711 4.513519 16 H 3.511555 4.157220 3.682073 3.822369 4.460505 11 12 13 14 15 11 H 0.000000 12 C 1.084201 0.000000 13 H 1.833000 1.087487 0.000000 14 C 2.151908 1.390659 2.141612 0.000000 15 H 3.073639 2.141029 2.446419 1.087957 0.000000 16 H 2.488235 2.154293 3.075245 1.084270 1.835749 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 0.329655 1.450710 0.486122 2 1 0 0.025503 1.071922 1.455510 3 1 0 0.196732 2.521504 0.350955 4 6 0 1.277721 0.779362 -0.270271 5 1 0 1.803338 1.329098 -1.050412 6 6 0 1.376113 -0.619102 -0.274384 7 1 0 1.976799 -1.086063 -1.054065 8 6 0 0.531526 -1.421043 0.476200 9 1 0 0.150791 -1.093349 1.435606 10 1 0 0.542108 -2.499448 0.332025 11 1 0 -1.367086 -1.316607 -1.159084 12 6 0 -1.516667 -0.777375 -0.230457 13 1 0 -2.021442 -1.337742 0.553009 14 6 0 -1.602618 0.610626 -0.231179 15 1 0 -2.165860 1.104407 0.557864 16 1 0 -1.515265 1.167212 -1.157583 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3624079 3.4947903 2.2629278 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4258938978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757720. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543648672 A.U. after 14 cycles Convg = 0.6400D-08 -V/T = 2.0103 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 0.000610586 0.003254562 0.001058667 2 1 0.000388439 -0.001478005 -0.000196795 3 1 0.000258471 -0.001125944 0.001147193 4 6 0.000440258 -0.000456173 -0.001537286 5 1 -0.000103579 -0.000109987 0.000272236 6 6 -0.000770059 0.000394826 -0.000010852 7 1 0.000145878 -0.000238743 0.000157230 8 6 0.001665771 0.004339044 0.000285027 9 1 -0.000562962 -0.002531083 0.000597352 10 1 0.000603888 -0.000765289 0.000813606 11 1 0.000741920 0.000961831 -0.000000882 12 6 -0.002177019 0.000705923 -0.000696278 13 1 -0.000799092 -0.000610832 -0.000683564 14 6 -0.000052774 -0.003845434 -0.000250069 15 1 -0.000006036 -0.000121811 -0.001416669 16 1 -0.000383689 0.001627114 0.000461084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004339044 RMS 0.001289050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000981325 RMS 0.000362990 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00404 0.01226 0.01834 0.01908 0.02339 Eigenvalues --- 0.02804 0.03033 0.04086 0.04119 0.04483 Eigenvalues --- 0.04609 0.05271 0.05519 0.05787 0.05978 Eigenvalues --- 0.06115 0.07471 0.07773 0.09458 0.09855 Eigenvalues --- 0.12537 0.12773 0.12926 0.13441 0.14590 Eigenvalues --- 0.14879 0.15769 0.17810 0.28089 0.29528 Eigenvalues --- 0.29776 0.29852 0.30628 0.31285 0.32795 Eigenvalues --- 0.34100 0.36105 0.36888 0.37099 0.38617 Eigenvalues --- 0.45418 0.47448 Eigenvectors required to have negative eigenvalues: R4 R8 R6 R5 R7 1 0.49541 0.37062 0.30573 0.30257 0.19277 D2 D1 A4 R17 D65 1 -0.17906 -0.17241 -0.15674 0.13380 -0.13351 RFO step: Lambda0=3.480305293D-04 Lambda=-4.95517843D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01614538 RMS(Int)= 0.00027114 Iteration 2 RMS(Cart)= 0.00021369 RMS(Int)= 0.00014285 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00014285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04903 -0.00023 0.00000 -0.00095 -0.00114 2.04789 R2 2.05498 -0.00027 0.00000 -0.00149 -0.00161 2.05337 R3 2.61962 0.00063 0.00000 -0.00932 -0.00933 2.61029 R4 4.20605 -0.00043 0.00000 0.14121 0.14106 4.34710 R5 4.76296 -0.00098 0.00000 0.07286 0.07297 4.83593 R6 4.70001 0.00002 0.00000 0.10379 0.10401 4.80403 R7 4.51502 0.00039 0.00000 0.08654 0.08640 4.60142 R8 5.08052 0.00028 0.00000 0.13742 0.13750 5.21802 R9 2.05894 -0.00025 0.00000 -0.00073 -0.00073 2.05821 R10 2.64926 0.00081 0.00000 0.01546 0.01557 2.66482 R11 2.05866 -0.00018 0.00000 -0.00088 -0.00088 2.05777 R12 2.61836 0.00053 0.00000 -0.00648 -0.00641 2.61194 R13 5.47537 -0.00031 0.00000 0.03984 0.03982 5.51518 R14 2.04650 0.00004 0.00000 0.00084 0.00091 2.04741 R15 2.05612 -0.00020 0.00000 -0.00299 -0.00293 2.05319 R16 4.73933 -0.00005 0.00000 0.02715 0.02711 4.76644 R17 4.27127 -0.00078 0.00000 0.01936 0.01928 4.29055 R18 4.82916 -0.00080 0.00000 -0.01521 -0.01517 4.81399 R19 4.49422 0.00095 0.00000 0.06342 0.06358 4.55780 R20 5.18229 -0.00038 0.00000 0.01513 0.01504 5.19733 R21 2.04884 -0.00031 0.00000 -0.00108 -0.00102 2.04782 R22 2.05505 -0.00016 0.00000 -0.00267 -0.00263 2.05242 R23 2.62797 0.00076 0.00000 -0.01252 -0.01263 2.61534 R24 2.05594 -0.00036 0.00000 -0.00416 -0.00423 2.05171 R25 2.04897 -0.00021 0.00000 -0.00134 -0.00153 2.04744 A1 2.00515 -0.00037 0.00000 0.00040 0.00004 2.00520 A2 2.10653 -0.00010 0.00000 -0.00080 -0.00128 2.10525 A3 1.21197 0.00066 0.00000 -0.00680 -0.00681 1.20516 A4 1.92085 0.00046 0.00000 -0.02897 -0.02898 1.89187 A5 2.08593 0.00013 0.00000 0.01442 0.01459 2.10052 A6 1.58860 0.00008 0.00000 -0.00156 -0.00149 1.58712 A7 1.51018 0.00078 0.00000 0.01923 0.01920 1.52938 A8 1.80811 -0.00021 0.00000 -0.01842 -0.01824 1.78987 A9 2.24738 -0.00013 0.00000 -0.02450 -0.02451 2.22287 A10 1.66243 -0.00039 0.00000 -0.01769 -0.01775 1.64468 A11 0.75058 -0.00007 0.00000 -0.01637 -0.01627 0.73430 A12 2.06721 0.00028 0.00000 0.00430 0.00434 2.07154 A13 2.13258 -0.00036 0.00000 -0.00128 -0.00133 2.13125 A14 2.05709 0.00009 0.00000 -0.00081 -0.00083 2.05626 A15 2.05826 -0.00021 0.00000 -0.00162 -0.00170 2.05656 A16 2.13291 0.00011 0.00000 -0.00220 -0.00229 2.13063 A17 1.55517 0.00032 0.00000 0.01646 0.01648 1.57165 A18 2.06658 0.00013 0.00000 0.00709 0.00716 2.07374 A19 2.13879 0.00001 0.00000 -0.00208 -0.00194 2.13685 A20 2.11657 -0.00035 0.00000 -0.01777 -0.01811 2.09845 A21 2.08971 0.00002 0.00000 0.00238 0.00224 2.09195 A22 1.65503 -0.00002 0.00000 0.00591 0.00599 1.66102 A23 2.22229 0.00008 0.00000 0.01596 0.01592 2.23821 A24 2.00503 -0.00013 0.00000 -0.00014 -0.00048 2.00456 A25 1.87433 0.00082 0.00000 0.02446 0.02443 1.89876 A26 1.17265 0.00093 0.00000 0.03150 0.03175 1.20440 A27 1.53302 0.00041 0.00000 0.01019 0.01020 1.54323 A28 1.61682 0.00009 0.00000 -0.00980 -0.00983 1.60699 A29 0.74062 -0.00005 0.00000 -0.00056 -0.00061 0.74001 A30 0.82013 0.00003 0.00000 -0.01370 -0.01364 0.80650 A31 0.77829 0.00012 0.00000 -0.00567 -0.00566 0.77263 A32 1.44692 0.00028 0.00000 -0.00165 -0.00157 1.44535 A33 2.09727 0.00015 0.00000 -0.02257 -0.02251 2.07476 A34 1.57797 -0.00034 0.00000 -0.00028 -0.00034 1.57763 A35 1.91814 -0.00033 0.00000 -0.00872 -0.00875 1.90939 A36 0.71745 -0.00005 0.00000 -0.00466 -0.00474 0.71272 A37 2.02329 0.00043 0.00000 0.00448 0.00413 2.02742 A38 1.32047 0.00018 0.00000 -0.00273 -0.00260 1.31787 A39 1.74803 -0.00043 0.00000 -0.01530 -0.01513 1.73290 A40 1.32821 0.00053 0.00000 0.01457 0.01461 1.34282 A41 1.44761 -0.00013 0.00000 -0.02362 -0.02354 1.42406 A42 2.30941 -0.00035 0.00000 -0.00944 -0.00954 2.29987 A43 2.00956 -0.00013 0.00000 0.00367 0.00361 2.01317 A44 2.09958 -0.00007 0.00000 -0.00820 -0.00825 2.09133 A45 2.07829 0.00016 0.00000 0.01406 0.01396 2.09225 A46 1.89958 0.00046 0.00000 -0.00117 -0.00128 1.89830 A47 0.72852 -0.00024 0.00000 -0.01987 -0.01961 0.70891 A48 1.72159 0.00038 0.00000 -0.00064 -0.00070 1.72089 A49 1.32138 0.00009 0.00000 -0.01232 -0.01225 1.30914 A50 2.03662 0.00026 0.00000 -0.02054 -0.02046 2.01616 A51 2.30221 0.00035 0.00000 -0.01279 -0.01264 2.28957 A52 1.43727 -0.00052 0.00000 -0.03126 -0.03116 1.40610 A53 1.33484 0.00060 0.00000 0.00261 0.00257 1.33741 A54 2.07672 0.00048 0.00000 0.02314 0.02303 2.09975 A55 2.10344 -0.00054 0.00000 -0.00231 -0.00267 2.10077 A56 2.01350 -0.00018 0.00000 -0.00289 -0.00338 2.01012 D1 -2.78525 0.00053 0.00000 -0.02088 -0.02072 -2.80597 D2 0.60612 0.00046 0.00000 -0.03113 -0.03103 0.57509 D3 -0.09821 -0.00041 0.00000 0.01442 0.01445 -0.08376 D4 -2.99003 -0.00048 0.00000 0.00418 0.00414 -2.98588 D5 1.88794 0.00014 0.00000 0.01495 0.01494 1.90288 D6 -1.00388 0.00008 0.00000 0.00470 0.00463 -0.99925 D7 1.97421 -0.00025 0.00000 0.00288 0.00308 1.97729 D8 -0.91760 -0.00032 0.00000 -0.00736 -0.00723 -0.92483 D9 1.45470 0.00029 0.00000 0.02776 0.02757 1.48227 D10 -1.43711 0.00022 0.00000 0.01752 0.01725 -1.41986 D11 0.85845 0.00016 0.00000 0.00393 0.00412 0.86256 D12 2.89826 0.00020 0.00000 0.02064 0.02081 2.91907 D13 0.00106 0.00005 0.00000 0.00414 0.00437 0.00543 D14 0.68315 0.00006 0.00000 0.01301 0.01296 0.69611 D15 0.00507 0.00011 0.00000 0.00975 0.00988 0.01495 D16 -2.89213 -0.00005 0.00000 -0.00674 -0.00656 -2.89869 D17 -2.21004 -0.00003 0.00000 0.00212 0.00203 -2.20802 D18 -0.57788 -0.00071 0.00000 -0.00764 -0.00731 -0.58519 D19 2.98223 0.00061 0.00000 0.03542 0.03545 3.01768 D20 1.40686 0.00015 0.00000 0.02006 0.02000 1.42686 D21 0.88536 0.00035 0.00000 0.03131 0.03151 0.91688 D22 2.80922 -0.00083 0.00000 -0.02303 -0.02270 2.78652 D23 0.08615 0.00050 0.00000 0.02002 0.02006 0.10621 D24 -1.48923 0.00003 0.00000 0.00466 0.00461 -1.48461 D25 -2.01072 0.00024 0.00000 0.01591 0.01612 -1.99460 D26 -1.80409 0.00009 0.00000 0.02430 0.02418 -1.77990 D27 -2.82626 0.00024 0.00000 0.02014 0.02015 -2.80612 D28 2.10640 -0.00023 0.00000 -0.00177 -0.00185 2.10455 D29 -2.16947 -0.00020 0.00000 -0.00148 -0.00140 -2.17087 D30 0.00333 -0.00019 0.00000 0.00636 0.00633 0.00966 D31 2.33105 0.00011 0.00000 0.01478 0.01463 2.34568 D32 1.30888 0.00026 0.00000 0.01061 0.01060 1.31947 D33 -0.04165 -0.00021 0.00000 -0.01129 -0.01140 -0.05305 D34 1.96567 -0.00018 0.00000 -0.01100 -0.01095 1.95471 D35 -2.14472 -0.00017 0.00000 -0.00316 -0.00322 -2.14794 D36 -0.36282 -0.00010 0.00000 0.00103 0.00104 -0.36178 D37 -0.81055 -0.00002 0.00000 0.01303 0.01294 -0.79761 D38 -0.31086 -0.00033 0.00000 -0.00854 -0.00836 -0.31923 D39 -2.17872 -0.00034 0.00000 0.02651 0.02664 -2.15208 D40 1.42509 0.00030 0.00000 -0.01642 -0.01644 1.40866 D41 -0.00890 0.00005 0.00000 -0.00055 -0.00056 -0.00946 D42 -0.45663 0.00013 0.00000 0.01146 0.01134 -0.44529 D43 0.04306 -0.00018 0.00000 -0.01012 -0.00996 0.03309 D44 -1.82480 -0.00019 0.00000 0.02493 0.02504 -1.79976 D45 1.77901 0.00045 0.00000 -0.01800 -0.01804 1.76098 D46 0.44412 -0.00008 0.00000 -0.01066 -0.01067 0.43345 D47 -0.00361 0.00000 0.00000 0.00134 0.00123 -0.00238 D48 0.49607 -0.00032 0.00000 -0.02023 -0.02007 0.47600 D49 -1.37178 -0.00033 0.00000 0.01482 0.01493 -1.35685 D50 2.23203 0.00031 0.00000 -0.02811 -0.02815 2.20388 D51 -0.06706 0.00025 0.00000 0.00966 0.00954 -0.05752 D52 -0.51479 0.00033 0.00000 0.02167 0.02144 -0.49335 D53 -0.01511 0.00002 0.00000 0.00009 0.00013 -0.01497 D54 -1.88296 0.00001 0.00000 0.03515 0.03514 -1.84782 D55 1.72085 0.00065 0.00000 -0.00779 -0.00794 1.71291 D56 -1.79425 -0.00023 0.00000 0.00250 0.00244 -1.79181 D57 -2.24198 -0.00015 0.00000 0.01450 0.01433 -2.22765 D58 -1.74230 -0.00047 0.00000 -0.00707 -0.00697 -1.74926 D59 2.67304 -0.00047 0.00000 0.02798 0.02803 2.70107 D60 -0.00634 0.00016 0.00000 -0.01495 -0.01504 -0.02138 D61 1.82543 -0.00009 0.00000 -0.02087 -0.02099 1.80445 D62 1.37770 -0.00001 0.00000 -0.00887 -0.00909 1.36861 D63 1.87738 -0.00033 0.00000 -0.03044 -0.03039 1.84700 D64 0.00953 -0.00034 0.00000 0.00461 0.00461 0.01414 D65 -2.66984 0.00030 0.00000 -0.03832 -0.03846 -2.70831 Item Value Threshold Converged? Maximum Force 0.000981 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.075494 0.001800 NO RMS Displacement 0.016218 0.001200 NO Predicted change in Energy=-6.780753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005457 -0.047753 -0.000768 2 1 0 -0.053517 -0.056558 1.081285 3 1 0 1.012692 -0.105147 -0.404346 4 6 0 -1.076729 -0.433648 -0.767558 5 1 0 -0.907329 -0.719130 -1.804896 6 6 0 -2.406188 -0.204901 -0.356733 7 1 0 -3.196349 -0.339251 -1.093860 8 6 0 -2.707772 0.425319 0.835866 9 1 0 -2.069658 0.290070 1.700948 10 1 0 -3.737301 0.686841 1.064263 11 1 0 -2.384826 2.763059 -0.054426 12 6 0 -1.642999 2.422762 0.658463 13 1 0 -1.850711 2.664484 1.696745 14 6 0 -0.338287 2.213263 0.247086 15 1 0 0.477901 2.276475 0.960262 16 1 0 -0.058774 2.368577 -0.788110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083694 0.000000 3 H 1.086596 1.829279 0.000000 4 C 1.381307 2.146481 2.146047 0.000000 5 H 2.130447 3.081888 2.454587 1.089158 0.000000 6 C 2.442834 2.761333 3.420666 1.410164 2.146668 7 H 3.395789 3.832566 4.271564 2.146665 2.426828 8 C 2.878431 2.708783 3.957446 2.443173 3.394846 9 H 2.704822 2.137512 3.753577 2.757390 3.828895 10 H 3.960070 3.758084 5.034530 3.419021 4.268204 11 H 3.690121 3.830807 4.460065 3.526842 4.168067 12 C 3.042275 2.975274 3.817405 3.242419 4.059660 13 H 3.699073 3.318549 4.503834 4.033641 4.959869 14 C 2.300388 2.434968 2.761256 2.929324 3.623999 15 H 2.559065 2.395849 2.796476 3.570295 4.305649 16 H 2.542181 3.062016 2.722981 2.981463 3.359738 6 7 8 9 10 6 C 0.000000 7 H 1.088926 0.000000 8 C 1.382181 2.132397 0.000000 9 H 2.142966 3.078381 1.083443 0.000000 10 H 2.141564 2.450099 1.086503 1.828613 0.000000 11 H 2.983393 3.370952 2.522289 3.048990 2.718701 12 C 2.918510 3.621084 2.270462 2.411885 2.750309 13 H 3.571932 4.315164 2.547455 2.384491 2.805410 14 C 3.238569 4.059801 3.026197 2.968169 3.814582 15 H 4.026124 4.955961 3.686566 3.314284 4.506182 16 H 3.509876 4.155742 3.664798 3.815659 4.448717 11 12 13 14 15 11 H 0.000000 12 C 1.083661 0.000000 13 H 1.833466 1.086095 0.000000 14 C 2.140445 1.383977 2.143020 0.000000 15 H 3.075965 2.147254 2.472932 1.085716 0.000000 16 H 2.470714 2.145991 3.077841 1.083458 1.831204 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 -0.483696 -1.434209 0.486505 2 1 0 -0.144132 -1.071767 1.449690 3 1 0 -0.432140 -2.512114 0.359409 4 6 0 -1.348487 -0.681173 -0.283615 5 1 0 -1.915386 -1.177432 -1.070136 6 6 0 -1.317695 0.728655 -0.284146 7 1 0 -1.873881 1.249029 -1.062368 8 6 0 -0.415772 1.443416 0.481409 9 1 0 -0.098804 1.065261 1.445970 10 1 0 -0.344942 2.521653 0.367933 11 1 0 1.495815 1.216386 -1.148388 12 6 0 1.599463 0.667457 -0.219811 13 1 0 2.117678 1.194086 0.576253 14 6 0 1.580179 -0.716329 -0.232417 15 1 0 2.069639 -1.278305 0.557134 16 1 0 1.442200 -1.253703 -1.163047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3499566 3.4192007 2.2334456 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5905185799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543790709 A.U. after 14 cycles Convg = 0.5741D-08 -V/T = 2.0102 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 -0.000335413 -0.000373842 -0.000069902 2 1 0.000339407 0.000404580 0.000118925 3 1 0.000302657 -0.001170500 0.000140206 4 6 0.000086916 0.001168377 0.000272292 5 1 -0.000031392 0.000191912 -0.000064920 6 6 0.000593197 -0.000070584 0.000208514 7 1 0.000020706 0.000665607 -0.000261483 8 6 -0.000037368 -0.002744964 -0.000037906 9 1 -0.000210891 0.000544835 0.000632835 10 1 -0.000366050 0.000172285 0.000578430 11 1 -0.000375948 0.000353378 0.000079100 12 6 0.001529298 0.001497807 -0.001772709 13 1 -0.000489947 -0.000649665 0.000232760 14 6 -0.000994820 0.000087507 -0.000154734 15 1 0.000138283 -0.000463865 0.000464431 16 1 -0.000168634 0.000387132 -0.000365839 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744964 RMS 0.000702778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000561188 RMS 0.000217618 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00672 0.01037 0.01885 0.02035 0.02370 Eigenvalues --- 0.02843 0.03047 0.04056 0.04149 0.04460 Eigenvalues --- 0.04664 0.05272 0.05543 0.05804 0.05973 Eigenvalues --- 0.06121 0.07499 0.07829 0.09597 0.09880 Eigenvalues --- 0.12500 0.12823 0.12898 0.13490 0.14655 Eigenvalues --- 0.14959 0.15763 0.17743 0.28177 0.29810 Eigenvalues --- 0.29932 0.30044 0.30728 0.31442 0.33055 Eigenvalues --- 0.34111 0.36105 0.36888 0.37154 0.38545 Eigenvalues --- 0.45465 0.47490 Eigenvectors required to have negative eigenvalues: R4 R8 R6 R5 R17 1 0.46378 0.37700 0.30169 0.27179 0.19206 R7 D2 D1 A4 D65 1 0.18883 -0.18033 -0.16413 -0.14265 -0.14037 RFO step: Lambda0=7.694870238D-05 Lambda=-1.28773957D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00624388 RMS(Int)= 0.00006868 Iteration 2 RMS(Cart)= 0.00004149 RMS(Int)= 0.00004700 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04789 0.00001 0.00000 0.00086 0.00091 2.04880 R2 2.05337 -0.00002 0.00000 0.00139 0.00140 2.05477 R3 2.61029 -0.00056 0.00000 0.00470 0.00472 2.61501 R4 4.34710 -0.00008 0.00000 -0.06859 -0.06863 4.27847 R5 4.83593 -0.00009 0.00000 -0.04658 -0.04654 4.78939 R6 4.80403 0.00012 0.00000 -0.03763 -0.03761 4.76642 R7 4.60142 -0.00001 0.00000 -0.02405 -0.02410 4.57732 R8 5.21802 0.00056 0.00000 -0.04242 -0.04241 5.17561 R9 2.05821 0.00001 0.00000 0.00012 0.00012 2.05833 R10 2.66482 -0.00042 0.00000 -0.00592 -0.00590 2.65892 R11 2.05777 0.00008 0.00000 0.00017 0.00017 2.05794 R12 2.61194 -0.00015 0.00000 0.00320 0.00323 2.61518 R13 5.51518 -0.00056 0.00000 -0.01027 -0.01031 5.50488 R14 2.04741 0.00011 0.00000 0.00025 0.00024 2.04765 R15 2.05319 0.00030 0.00000 0.00156 0.00157 2.05476 R16 4.76644 0.00042 0.00000 0.01014 0.01016 4.77659 R17 4.29055 0.00044 0.00000 0.01072 0.01071 4.30126 R18 4.81399 0.00007 0.00000 0.00632 0.00633 4.82032 R19 4.55780 0.00033 0.00000 0.01060 0.01061 4.56841 R20 5.19733 0.00038 0.00000 0.01407 0.01407 5.21140 R21 2.04782 0.00007 0.00000 0.00061 0.00061 2.04843 R22 2.05242 0.00020 0.00000 0.00100 0.00099 2.05341 R23 2.61534 -0.00034 0.00000 0.00578 0.00575 2.62109 R24 2.05171 0.00046 0.00000 0.00203 0.00202 2.05372 R25 2.04744 0.00024 0.00000 0.00115 0.00113 2.04857 A1 2.00520 -0.00026 0.00000 -0.00497 -0.00527 1.99993 A2 2.10525 0.00030 0.00000 -0.00054 -0.00081 2.10445 A3 1.20516 -0.00017 0.00000 0.01384 0.01381 1.21897 A4 1.89187 0.00005 0.00000 0.02285 0.02286 1.91473 A5 2.10052 -0.00006 0.00000 -0.00947 -0.00969 2.09083 A6 1.58712 0.00035 0.00000 0.00985 0.00991 1.59702 A7 1.52938 0.00036 0.00000 0.00853 0.00856 1.53793 A8 1.78987 -0.00035 0.00000 0.00702 0.00700 1.79688 A9 2.22287 -0.00024 0.00000 0.01177 0.01178 2.23465 A10 1.64468 -0.00037 0.00000 0.00461 0.00457 1.64926 A11 0.73430 0.00017 0.00000 0.00777 0.00779 0.74209 A12 2.07154 -0.00015 0.00000 -0.00132 -0.00134 2.07020 A13 2.13125 0.00029 0.00000 -0.00027 -0.00023 2.13102 A14 2.05626 -0.00011 0.00000 0.00190 0.00188 2.05814 A15 2.05656 0.00013 0.00000 0.00199 0.00197 2.05853 A16 2.13063 0.00006 0.00000 -0.00274 -0.00272 2.12790 A17 1.57165 -0.00011 0.00000 -0.00965 -0.00965 1.56200 A18 2.07374 -0.00019 0.00000 0.00059 0.00059 2.07433 A19 2.13685 -0.00031 0.00000 0.00079 0.00079 2.13764 A20 2.09845 0.00052 0.00000 0.00431 0.00432 2.10277 A21 2.09195 0.00025 0.00000 0.00309 0.00306 2.09502 A22 1.66102 -0.00033 0.00000 -0.00919 -0.00917 1.65186 A23 2.23821 -0.00038 0.00000 -0.01129 -0.01126 2.22695 A24 2.00456 -0.00050 0.00000 -0.00339 -0.00343 2.00113 A25 1.89876 -0.00015 0.00000 -0.00096 -0.00097 1.89780 A26 1.20440 -0.00022 0.00000 -0.00051 -0.00051 1.20389 A27 1.54323 -0.00014 0.00000 0.00160 0.00161 1.54483 A28 1.60699 -0.00018 0.00000 0.00196 0.00195 1.60894 A29 0.74001 -0.00004 0.00000 -0.00163 -0.00164 0.73837 A30 0.80650 0.00018 0.00000 0.00269 0.00269 0.80918 A31 0.77263 0.00011 0.00000 0.00160 0.00159 0.77423 A32 1.44535 0.00004 0.00000 -0.00002 -0.00001 1.44535 A33 2.07476 -0.00015 0.00000 0.00092 0.00092 2.07569 A34 1.57763 -0.00011 0.00000 -0.00296 -0.00298 1.57466 A35 1.90939 -0.00007 0.00000 -0.00153 -0.00157 1.90782 A36 0.71272 -0.00010 0.00000 -0.00251 -0.00251 0.71020 A37 2.02742 -0.00009 0.00000 -0.00159 -0.00159 2.02583 A38 1.31787 -0.00036 0.00000 -0.00250 -0.00249 1.31538 A39 1.73290 0.00014 0.00000 0.00012 0.00010 1.73300 A40 1.34282 -0.00007 0.00000 -0.00007 -0.00005 1.34277 A41 1.42406 -0.00027 0.00000 -0.00156 -0.00156 1.42251 A42 2.29987 -0.00002 0.00000 -0.00250 -0.00253 2.29734 A43 2.01317 -0.00023 0.00000 -0.00250 -0.00251 2.01066 A44 2.09133 0.00017 0.00000 0.00324 0.00325 2.09458 A45 2.09225 0.00017 0.00000 0.00060 0.00060 2.09285 A46 1.89830 0.00012 0.00000 0.00280 0.00279 1.90109 A47 0.70891 -0.00013 0.00000 0.00487 0.00484 0.71375 A48 1.72089 0.00023 0.00000 0.00070 0.00070 1.72159 A49 1.30914 -0.00025 0.00000 0.00365 0.00368 1.31281 A50 2.01616 0.00003 0.00000 0.01630 0.01629 2.03245 A51 2.28957 0.00003 0.00000 0.00532 0.00529 2.29486 A52 1.40610 -0.00003 0.00000 0.00744 0.00749 1.41359 A53 1.33741 0.00011 0.00000 0.01052 0.01055 1.34796 A54 2.09975 -0.00006 0.00000 -0.00808 -0.00813 2.09162 A55 2.10077 -0.00013 0.00000 -0.00282 -0.00292 2.09785 A56 2.01012 0.00018 0.00000 0.00178 0.00163 2.01174 D1 -2.80597 -0.00015 0.00000 0.02133 0.02130 -2.78467 D2 0.57509 -0.00031 0.00000 0.01954 0.01952 0.59462 D3 -0.08376 -0.00026 0.00000 -0.02128 -0.02119 -0.10495 D4 -2.98588 -0.00042 0.00000 -0.02307 -0.02297 -3.00885 D5 1.90288 -0.00006 0.00000 -0.00558 -0.00562 1.89726 D6 -0.99925 -0.00021 0.00000 -0.00737 -0.00740 -1.00664 D7 1.97729 -0.00001 0.00000 -0.00357 -0.00358 1.97372 D8 -0.92483 -0.00016 0.00000 -0.00535 -0.00535 -0.93018 D9 1.48227 -0.00007 0.00000 -0.00935 -0.00938 1.47288 D10 -1.41986 -0.00023 0.00000 -0.01114 -0.01116 -1.43102 D11 0.86256 0.00001 0.00000 0.00374 0.00377 0.86634 D12 2.91907 -0.00007 0.00000 -0.00753 -0.00755 2.91152 D13 0.00543 -0.00002 0.00000 -0.00681 -0.00681 -0.00138 D14 0.69611 0.00032 0.00000 -0.00287 -0.00289 0.69321 D15 0.01495 -0.00022 0.00000 -0.00889 -0.00889 0.00606 D16 -2.89869 -0.00017 0.00000 -0.00816 -0.00816 -2.90685 D17 -2.20802 0.00018 0.00000 -0.00422 -0.00424 -2.21225 D18 -0.58519 0.00036 0.00000 0.00140 0.00140 -0.58379 D19 3.01768 -0.00018 0.00000 -0.00759 -0.00762 3.01007 D20 1.42686 0.00015 0.00000 -0.00447 -0.00447 1.42239 D21 0.91688 0.00024 0.00000 -0.00206 -0.00209 0.91478 D22 2.78652 0.00037 0.00000 0.00196 0.00198 2.78849 D23 0.10621 -0.00017 0.00000 -0.00703 -0.00704 0.09916 D24 -1.48461 0.00016 0.00000 -0.00391 -0.00390 -1.48852 D25 -1.99460 0.00025 0.00000 -0.00150 -0.00152 -1.99612 D26 -1.77990 -0.00024 0.00000 -0.00512 -0.00510 -1.78501 D27 -2.80612 0.00008 0.00000 0.00115 0.00115 -2.80496 D28 2.10455 0.00021 0.00000 0.00110 0.00110 2.10565 D29 -2.17087 -0.00005 0.00000 -0.00167 -0.00168 -2.17255 D30 0.00966 0.00002 0.00000 -0.00259 -0.00261 0.00705 D31 2.34568 -0.00019 0.00000 -0.00059 -0.00057 2.34511 D32 1.31947 0.00014 0.00000 0.00568 0.00568 1.32515 D33 -0.05305 0.00026 0.00000 0.00563 0.00563 -0.04742 D34 1.95471 0.00000 0.00000 0.00286 0.00285 1.95756 D35 -2.14794 0.00007 0.00000 0.00194 0.00192 -2.14602 D36 -0.36178 -0.00004 0.00000 -0.00302 -0.00304 -0.36482 D37 -0.79761 -0.00011 0.00000 -0.00659 -0.00656 -0.80417 D38 -0.31923 -0.00003 0.00000 -0.00343 -0.00343 -0.32265 D39 -2.15208 0.00006 0.00000 -0.01100 -0.01097 -2.16305 D40 1.40866 0.00004 0.00000 0.01367 0.01366 1.42232 D41 -0.00946 0.00003 0.00000 -0.00035 -0.00038 -0.00984 D42 -0.44529 -0.00004 0.00000 -0.00392 -0.00390 -0.44919 D43 0.03309 0.00004 0.00000 -0.00076 -0.00076 0.03233 D44 -1.79976 0.00013 0.00000 -0.00833 -0.00830 -1.80806 D45 1.76098 0.00011 0.00000 0.01634 0.01632 1.77730 D46 0.43345 0.00010 0.00000 -0.00094 -0.00097 0.43248 D47 -0.00238 0.00004 0.00000 -0.00451 -0.00449 -0.00688 D48 0.47600 0.00012 0.00000 -0.00135 -0.00135 0.47465 D49 -1.35685 0.00020 0.00000 -0.00892 -0.00890 -1.36575 D50 2.20388 0.00019 0.00000 0.01575 0.01573 2.21961 D51 -0.05752 0.00005 0.00000 0.00028 0.00025 -0.05727 D52 -0.49335 -0.00002 0.00000 -0.00329 -0.00327 -0.49662 D53 -0.01497 0.00006 0.00000 -0.00013 -0.00013 -0.01510 D54 -1.84782 0.00015 0.00000 -0.00770 -0.00767 -1.85549 D55 1.71291 0.00013 0.00000 0.01697 0.01696 1.72987 D56 -1.79181 -0.00001 0.00000 -0.00104 -0.00106 -1.79287 D57 -2.22765 -0.00008 0.00000 -0.00461 -0.00458 -2.23222 D58 -1.74926 0.00000 0.00000 -0.00145 -0.00144 -1.75070 D59 2.70107 0.00009 0.00000 -0.00902 -0.00898 2.69209 D60 -0.02138 0.00007 0.00000 0.01565 0.01565 -0.00573 D61 1.80445 -0.00023 0.00000 -0.00373 -0.00376 1.80069 D62 1.36861 -0.00030 0.00000 -0.00730 -0.00728 1.36133 D63 1.84700 -0.00022 0.00000 -0.00414 -0.00414 1.84285 D64 0.01414 -0.00013 0.00000 -0.01171 -0.01169 0.00246 D65 -2.70831 -0.00015 0.00000 0.01296 0.01294 -2.69536 Item Value Threshold Converged? Maximum Force 0.000561 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.039200 0.001800 NO RMS Displacement 0.006239 0.001200 NO Predicted change in Energy=-2.573389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001161 -0.027009 0.003297 2 1 0 -0.053876 -0.052910 1.085766 3 1 0 1.008077 -0.100792 -0.400412 4 6 0 -1.078854 -0.422612 -0.766104 5 1 0 -0.904100 -0.708876 -1.802401 6 6 0 -2.407576 -0.204293 -0.357934 7 1 0 -3.196769 -0.337763 -1.096389 8 6 0 -2.712158 0.418524 0.839766 9 1 0 -2.075334 0.284990 1.706226 10 1 0 -3.741699 0.682019 1.069787 11 1 0 -2.382866 2.758732 -0.056938 12 6 0 -1.638975 2.417123 0.653659 13 1 0 -1.845050 2.660801 1.692359 14 6 0 -0.332981 2.199701 0.240211 15 1 0 0.480364 2.271550 0.957430 16 1 0 -0.053756 2.365279 -0.794099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084176 0.000000 3 H 1.087338 1.827228 0.000000 4 C 1.383803 2.148646 2.143030 0.000000 5 H 2.131898 3.081344 2.447807 1.089219 0.000000 6 C 2.442116 2.765337 3.417484 1.407042 2.145118 7 H 3.395973 3.836759 4.268637 2.145193 2.427449 8 C 2.874070 2.710946 3.955739 2.440084 3.394282 9 H 2.703542 2.141364 3.754221 2.757913 3.830147 10 H 3.955897 3.760374 5.033354 3.417814 4.270366 11 H 3.667092 3.825610 4.448971 3.510601 4.154239 12 C 3.014432 2.966533 3.802347 3.223905 4.042790 13 H 3.672294 3.307640 4.488476 4.017279 4.945044 14 C 2.264070 2.422213 2.738814 2.906118 3.599758 15 H 2.534439 2.388514 2.783922 3.558123 4.291428 16 H 2.522281 3.062928 2.713667 2.970513 3.345174 6 7 8 9 10 6 C 0.000000 7 H 1.089016 0.000000 8 C 1.383892 2.134365 0.000000 9 H 2.147216 3.082221 1.083572 0.000000 10 H 2.145652 2.455448 1.087334 1.827418 0.000000 11 H 2.978377 3.366182 2.527665 3.053313 2.725560 12 C 2.913056 3.616461 2.276128 2.417498 2.757753 13 H 3.567758 4.312267 2.550803 2.386985 2.810774 14 C 3.231240 4.052962 3.031921 2.975082 3.822423 15 H 4.024945 4.954594 3.693203 3.322455 4.512766 16 H 3.511896 4.156483 3.677835 3.829622 4.461879 11 12 13 14 15 11 H 0.000000 12 C 1.083983 0.000000 13 H 1.832723 1.086620 0.000000 14 C 2.145423 1.387023 2.146556 0.000000 15 H 3.076422 2.145942 2.469653 1.086782 0.000000 16 H 2.474462 2.147466 3.078723 1.084057 1.833555 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 0.409021 1.441290 0.487998 2 1 0 0.096951 1.068843 1.457190 3 1 0 0.331044 2.519514 0.371134 4 6 0 1.312050 0.729692 -0.282117 5 1 0 1.859118 1.255346 -1.063656 6 6 0 1.345748 -0.676941 -0.286321 7 1 0 1.921766 -1.171293 -1.067203 8 6 0 0.477133 -1.431967 0.482183 9 1 0 0.143167 -1.072003 1.448113 10 1 0 0.445741 -2.512529 0.365159 11 1 0 -1.441983 -1.265013 -1.154340 12 6 0 -1.566323 -0.721259 -0.224884 13 1 0 -2.067028 -1.269512 0.568498 14 6 0 -1.592903 0.665497 -0.230655 15 1 0 -2.112845 1.199703 0.560155 16 1 0 -1.484282 1.209074 -1.162269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3521772 3.4470127 2.2475940 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8831870994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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=19757727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543830864 A.U. after 14 cycles Convg = 0.5887D-08 -V/T = 2.0103 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 0.000309862 -0.000170773 0.000198137 2 1 0.000110023 0.000211846 -0.000036855 3 1 0.000122003 -0.000296104 0.000354574 4 6 -0.000210301 0.000164641 -0.000242779 5 1 -0.000094101 0.000260458 -0.000029132 6 6 0.000511632 0.000164275 0.000576534 7 1 -0.000018060 0.000472302 -0.000069124 8 6 0.000286339 0.000035101 -0.000108504 9 1 -0.000069404 0.000004181 0.000368987 10 1 0.000058364 -0.000169328 0.000189067 11 1 0.000081028 0.000438015 0.000044208 12 6 -0.000142644 0.000137679 -0.000999005 13 1 -0.000137007 -0.000455636 -0.000147374 14 6 -0.000642838 -0.001275979 0.000129685 15 1 -0.000082211 -0.000176906 -0.000350227 16 1 -0.000082686 0.000656227 0.000121808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275979 RMS 0.000352639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000577781 RMS 0.000125940 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00672 0.01017 0.01890 0.02031 0.02371 Eigenvalues --- 0.02827 0.03019 0.04057 0.04148 0.04440 Eigenvalues --- 0.04654 0.05206 0.05530 0.05793 0.05977 Eigenvalues --- 0.06137 0.07461 0.07767 0.09505 0.09887 Eigenvalues --- 0.12505 0.12778 0.12901 0.13469 0.14604 Eigenvalues --- 0.14891 0.15736 0.17731 0.28192 0.29705 Eigenvalues --- 0.29790 0.29960 0.30666 0.31418 0.32941 Eigenvalues --- 0.34120 0.36105 0.36888 0.37142 0.38604 Eigenvalues --- 0.45455 0.47447 Eigenvectors required to have negative eigenvalues: R4 R8 R6 R5 R17 1 0.46923 0.36486 0.29003 0.28564 0.19777 R7 D2 D1 R13 A4 1 0.18949 -0.17216 -0.15569 0.14924 -0.14398 RFO step: Lambda0=2.437613976D-06 Lambda=-3.76811004D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253356 RMS(Int)= 0.00000694 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000342 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04880 -0.00005 0.00000 -0.00023 -0.00023 2.04856 R2 2.05477 -0.00009 0.00000 0.00001 0.00002 2.05479 R3 2.61501 0.00001 0.00000 -0.00080 -0.00080 2.61421 R4 4.27847 -0.00005 0.00000 0.00484 0.00484 4.28332 R5 4.78939 -0.00030 0.00000 -0.00196 -0.00197 4.78743 R6 4.76642 0.00006 0.00000 0.00951 0.00952 4.77594 R7 4.57732 -0.00004 0.00000 0.00462 0.00462 4.58194 R8 5.17561 0.00014 0.00000 0.01115 0.01115 5.18675 R9 2.05833 -0.00005 0.00000 -0.00018 -0.00018 2.05814 R10 2.65892 -0.00017 0.00000 0.00050 0.00050 2.65942 R11 2.05794 0.00000 0.00000 -0.00002 -0.00002 2.05793 R12 2.61518 -0.00018 0.00000 -0.00142 -0.00141 2.61377 R13 5.50488 -0.00058 0.00000 -0.00267 -0.00268 5.50220 R14 2.04765 0.00011 0.00000 0.00030 0.00030 2.04796 R15 2.05476 -0.00001 0.00000 -0.00010 -0.00010 2.05467 R16 4.77659 0.00010 0.00000 0.01039 0.01039 4.78698 R17 4.30126 -0.00012 0.00000 0.00768 0.00768 4.30894 R18 4.82032 -0.00021 0.00000 -0.00231 -0.00231 4.81801 R19 4.56841 0.00016 0.00000 0.01302 0.01302 4.58143 R20 5.21140 -0.00002 0.00000 0.00806 0.00806 5.21946 R21 2.04843 -0.00005 0.00000 -0.00008 -0.00009 2.04835 R22 2.05341 -0.00006 0.00000 -0.00030 -0.00030 2.05311 R23 2.62109 -0.00031 0.00000 -0.00192 -0.00192 2.61917 R24 2.05372 -0.00011 0.00000 -0.00063 -0.00062 2.05310 R25 2.04857 -0.00005 0.00000 -0.00006 -0.00006 2.04851 A1 1.99993 -0.00017 0.00000 -0.00166 -0.00166 1.99827 A2 2.10445 0.00005 0.00000 0.00016 0.00016 2.10460 A3 1.21897 0.00003 0.00000 0.00098 0.00098 1.21995 A4 1.91473 0.00000 0.00000 -0.00066 -0.00067 1.91407 A5 2.09083 0.00016 0.00000 0.00121 0.00122 2.09205 A6 1.59702 0.00004 0.00000 0.00224 0.00224 1.59927 A7 1.53793 0.00021 0.00000 0.00526 0.00526 1.54319 A8 1.79688 -0.00027 0.00000 -0.00366 -0.00366 1.79322 A9 2.23465 -0.00026 0.00000 -0.00338 -0.00338 2.23127 A10 1.64926 -0.00027 0.00000 -0.00338 -0.00338 1.64587 A11 0.74209 -0.00002 0.00000 -0.00109 -0.00109 0.74100 A12 2.07020 0.00008 0.00000 0.00071 0.00071 2.07092 A13 2.13102 -0.00003 0.00000 -0.00066 -0.00067 2.13035 A14 2.05814 -0.00005 0.00000 0.00003 0.00003 2.05818 A15 2.05853 -0.00003 0.00000 -0.00056 -0.00056 2.05796 A16 2.12790 0.00018 0.00000 0.00078 0.00077 2.12867 A17 1.56200 0.00011 0.00000 0.00070 0.00070 1.56270 A18 2.07433 -0.00016 0.00000 -0.00010 -0.00008 2.07424 A19 2.13764 -0.00025 0.00000 -0.00427 -0.00427 2.13336 A20 2.10277 0.00018 0.00000 0.00091 0.00091 2.10369 A21 2.09502 0.00000 0.00000 0.00083 0.00083 2.09585 A22 1.65186 -0.00013 0.00000 -0.00402 -0.00402 1.64784 A23 2.22695 -0.00017 0.00000 -0.00391 -0.00391 2.22303 A24 2.00113 -0.00017 0.00000 -0.00137 -0.00138 1.99976 A25 1.89780 0.00007 0.00000 0.00207 0.00207 1.89987 A26 1.20389 0.00003 0.00000 0.00295 0.00296 1.20685 A27 1.54483 0.00003 0.00000 0.00136 0.00136 1.54619 A28 1.60894 0.00008 0.00000 0.00008 0.00008 1.60902 A29 0.73837 -0.00003 0.00000 -0.00086 -0.00087 0.73750 A30 0.80918 0.00010 0.00000 -0.00020 -0.00021 0.80898 A31 0.77423 0.00002 0.00000 -0.00036 -0.00036 0.77387 A32 1.44535 0.00013 0.00000 0.00104 0.00105 1.44639 A33 2.07569 0.00000 0.00000 -0.00434 -0.00434 2.07135 A34 1.57466 -0.00011 0.00000 -0.00102 -0.00102 1.57363 A35 1.90782 -0.00011 0.00000 -0.00195 -0.00195 1.90587 A36 0.71020 -0.00003 0.00000 -0.00172 -0.00172 0.70848 A37 2.02583 0.00011 0.00000 0.00069 0.00069 2.02652 A38 1.31538 -0.00013 0.00000 -0.00381 -0.00381 1.31158 A39 1.73300 -0.00004 0.00000 -0.00205 -0.00205 1.73094 A40 1.34277 0.00009 0.00000 0.00231 0.00231 1.34508 A41 1.42251 -0.00001 0.00000 -0.00471 -0.00472 1.41779 A42 2.29734 -0.00012 0.00000 -0.00255 -0.00255 2.29478 A43 2.01066 -0.00006 0.00000 -0.00069 -0.00069 2.00996 A44 2.09458 0.00008 0.00000 0.00182 0.00182 2.09640 A45 2.09285 -0.00002 0.00000 0.00100 0.00098 2.09383 A46 1.90109 0.00022 0.00000 0.00131 0.00131 1.90240 A47 0.71375 -0.00008 0.00000 -0.00188 -0.00188 0.71187 A48 1.72159 0.00022 0.00000 0.00066 0.00066 1.72224 A49 1.31281 -0.00008 0.00000 -0.00190 -0.00190 1.31091 A50 2.03245 0.00007 0.00000 0.00236 0.00236 2.03481 A51 2.29486 0.00018 0.00000 0.00014 0.00014 2.29500 A52 1.41359 -0.00016 0.00000 -0.00388 -0.00388 1.40971 A53 1.34796 0.00015 0.00000 0.00422 0.00422 1.35218 A54 2.09162 0.00009 0.00000 0.00139 0.00140 2.09302 A55 2.09785 -0.00015 0.00000 -0.00044 -0.00044 2.09741 A56 2.01174 -0.00002 0.00000 -0.00145 -0.00145 2.01029 D1 -2.78467 -0.00016 0.00000 -0.00426 -0.00426 -2.78893 D2 0.59462 -0.00016 0.00000 -0.00465 -0.00465 0.58996 D3 -0.10495 -0.00008 0.00000 -0.00539 -0.00539 -0.11034 D4 -3.00885 -0.00008 0.00000 -0.00578 -0.00578 -3.01464 D5 1.89726 -0.00002 0.00000 -0.00234 -0.00234 1.89492 D6 -1.00664 -0.00002 0.00000 -0.00274 -0.00274 -1.00938 D7 1.97372 -0.00009 0.00000 -0.00385 -0.00385 1.96987 D8 -0.93018 -0.00009 0.00000 -0.00425 -0.00424 -0.93443 D9 1.47288 0.00002 0.00000 -0.00115 -0.00115 1.47173 D10 -1.43102 0.00002 0.00000 -0.00154 -0.00155 -1.43256 D11 0.86634 0.00000 0.00000 0.00200 0.00200 0.86834 D12 2.91152 -0.00004 0.00000 -0.00081 -0.00081 2.91071 D13 -0.00138 0.00002 0.00000 -0.00140 -0.00140 -0.00278 D14 0.69321 0.00019 0.00000 0.00406 0.00406 0.69727 D15 0.00606 -0.00005 0.00000 -0.00129 -0.00129 0.00476 D16 -2.90685 0.00001 0.00000 -0.00188 -0.00188 -2.90872 D17 -2.21225 0.00018 0.00000 0.00358 0.00358 -2.20867 D18 -0.58379 0.00005 0.00000 0.00372 0.00372 -0.58007 D19 3.01007 0.00008 0.00000 0.00313 0.00313 3.01320 D20 1.42239 0.00012 0.00000 0.00380 0.00381 1.42619 D21 0.91478 0.00014 0.00000 0.00634 0.00633 0.92111 D22 2.78849 0.00010 0.00000 0.00319 0.00319 2.79168 D23 0.09916 0.00012 0.00000 0.00260 0.00260 0.10176 D24 -1.48852 0.00016 0.00000 0.00327 0.00328 -1.48524 D25 -1.99612 0.00019 0.00000 0.00581 0.00580 -1.99032 D26 -1.78501 -0.00014 0.00000 0.00093 0.00093 -1.78408 D27 -2.80496 -0.00003 0.00000 0.00324 0.00324 -2.80173 D28 2.10565 -0.00002 0.00000 0.00101 0.00101 2.10666 D29 -2.17255 -0.00002 0.00000 0.00029 0.00029 -2.17227 D30 0.00705 -0.00011 0.00000 -0.00089 -0.00090 0.00615 D31 2.34511 -0.00009 0.00000 0.00285 0.00285 2.34795 D32 1.32515 0.00002 0.00000 0.00515 0.00515 1.33030 D33 -0.04742 0.00002 0.00000 0.00293 0.00293 -0.04449 D34 1.95756 0.00003 0.00000 0.00221 0.00220 1.95976 D35 -2.14602 -0.00006 0.00000 0.00102 0.00102 -2.14500 D36 -0.36482 -0.00001 0.00000 -0.00066 -0.00066 -0.36548 D37 -0.80417 -0.00003 0.00000 0.00013 0.00013 -0.80404 D38 -0.32265 -0.00007 0.00000 -0.00259 -0.00258 -0.32523 D39 -2.16305 -0.00006 0.00000 0.00192 0.00192 -2.16112 D40 1.42232 0.00015 0.00000 0.00354 0.00354 1.42586 D41 -0.00984 0.00004 0.00000 0.00082 0.00081 -0.00902 D42 -0.44919 0.00002 0.00000 0.00161 0.00160 -0.44759 D43 0.03233 -0.00002 0.00000 -0.00111 -0.00111 0.03122 D44 -1.80806 -0.00001 0.00000 0.00339 0.00339 -1.80467 D45 1.77730 0.00020 0.00000 0.00501 0.00501 1.78231 D46 0.43248 0.00007 0.00000 -0.00078 -0.00078 0.43170 D47 -0.00688 0.00006 0.00000 0.00001 0.00001 -0.00687 D48 0.47465 0.00001 0.00000 -0.00271 -0.00270 0.47194 D49 -1.36575 0.00002 0.00000 0.00180 0.00180 -1.36395 D50 2.21961 0.00023 0.00000 0.00341 0.00342 2.22303 D51 -0.05727 0.00004 0.00000 0.00234 0.00234 -0.05493 D52 -0.49662 0.00002 0.00000 0.00313 0.00312 -0.49350 D53 -0.01510 -0.00002 0.00000 0.00041 0.00041 -0.01469 D54 -1.85549 -0.00001 0.00000 0.00492 0.00491 -1.85058 D55 1.72987 0.00020 0.00000 0.00654 0.00653 1.73640 D56 -1.79287 -0.00009 0.00000 -0.00112 -0.00112 -1.79399 D57 -2.23222 -0.00011 0.00000 -0.00034 -0.00034 -2.23256 D58 -1.75070 -0.00015 0.00000 -0.00305 -0.00305 -1.75375 D59 2.69209 -0.00014 0.00000 0.00145 0.00145 2.69354 D60 -0.00573 0.00007 0.00000 0.00307 0.00307 -0.00266 D61 1.80069 -0.00010 0.00000 -0.00627 -0.00627 1.79442 D62 1.36133 -0.00011 0.00000 -0.00548 -0.00548 1.35585 D63 1.84285 -0.00016 0.00000 -0.00820 -0.00819 1.83466 D64 0.00246 -0.00014 0.00000 -0.00369 -0.00369 -0.00123 D65 -2.69536 0.00006 0.00000 -0.00207 -0.00208 -2.69744 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.012274 0.001800 NO RMS Displacement 0.002535 0.001200 NO Predicted change in Energy=-1.764389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001550 -0.028918 0.004589 2 1 0 -0.055526 -0.053589 1.086857 3 1 0 1.009546 -0.107287 -0.395567 4 6 0 -1.078089 -0.421091 -0.766335 5 1 0 -0.903722 -0.705178 -1.803194 6 6 0 -2.406764 -0.201969 -0.357536 7 1 0 -3.195628 -0.331683 -1.096999 8 6 0 -2.711391 0.416095 0.841752 9 1 0 -2.074199 0.281437 1.707966 10 1 0 -3.740836 0.677864 1.073923 11 1 0 -2.384010 2.761060 -0.058729 12 6 0 -1.639232 2.419420 0.650855 13 1 0 -1.846715 2.659598 1.689923 14 6 0 -0.334346 2.200491 0.238118 15 1 0 0.479574 2.270546 0.954361 16 1 0 -0.054603 2.367666 -0.795761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084053 0.000000 3 H 1.087347 1.826156 0.000000 4 C 1.383381 2.148259 2.143400 0.000000 5 H 2.131882 3.081623 2.449384 1.089121 0.000000 6 C 2.441528 2.763442 3.417834 1.407305 2.145293 7 H 3.395160 3.834945 4.269175 2.145065 2.427148 8 C 2.873835 2.708191 3.956041 2.440184 3.394209 9 H 2.703062 2.138471 3.753058 2.758250 3.830361 10 H 3.955814 3.757219 5.034083 3.418255 4.270810 11 H 3.671359 3.828375 4.456130 3.511726 4.153217 12 C 3.017314 2.968838 3.807266 3.223633 4.040599 13 H 3.672132 3.306574 4.490340 4.014304 4.940933 14 C 2.266633 2.424660 2.744712 2.904268 3.596394 15 H 2.533399 2.388617 2.785187 3.554155 4.286321 16 H 2.527316 3.067039 2.723594 2.970783 3.343395 6 7 8 9 10 6 C 0.000000 7 H 1.089008 0.000000 8 C 1.383145 2.133638 0.000000 9 H 2.147226 3.082425 1.083731 0.000000 10 H 2.145443 2.455471 1.087282 1.826703 0.000000 11 H 2.978144 3.361813 2.533161 3.060347 2.731956 12 C 2.911639 3.611915 2.280193 2.424387 2.762018 13 H 3.562908 4.305144 2.549582 2.389085 2.809701 14 C 3.228241 4.047392 3.032951 2.978307 3.823760 15 H 4.020616 4.948413 3.692415 3.323587 4.512515 16 H 3.511086 4.152502 3.680842 3.834028 4.465362 11 12 13 14 15 11 H 0.000000 12 C 1.083938 0.000000 13 H 1.832148 1.086461 0.000000 14 C 2.145572 1.386005 2.146108 0.000000 15 H 3.076860 2.145604 2.470634 1.086452 0.000000 16 H 2.474694 2.146258 3.078232 1.084024 1.832404 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 0.414664 1.440570 0.489371 2 1 0 0.103084 1.066798 1.458074 3 1 0 0.341635 2.519710 0.377802 4 6 0 1.311894 0.727109 -0.285028 5 1 0 1.856988 1.250921 -1.069043 6 6 0 1.341443 -0.679881 -0.288978 7 1 0 1.911689 -1.175607 -1.073205 8 6 0 0.476379 -1.432598 0.484438 9 1 0 0.146059 -1.071230 1.451276 10 1 0 0.443155 -2.513344 0.370126 11 1 0 -1.448020 -1.262822 -1.154090 12 6 0 -1.569251 -0.717615 -0.225126 13 1 0 -2.066264 -1.265526 0.570594 14 6 0 -1.591253 0.668207 -0.229919 15 1 0 -2.106697 1.204762 0.561790 16 1 0 -1.484887 1.211585 -1.161871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3481801 3.4463967 2.2487838 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8788822562 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543860594 A.U. after 10 cycles Convg = 0.3621D-08 -V/T = 2.0103 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 0.000323408 -0.000608410 0.000049080 2 1 0.000019216 0.000307456 0.000048108 3 1 0.000075756 -0.000085873 0.000156304 4 6 -0.000025437 0.000108391 -0.000086755 5 1 -0.000049267 0.000226932 -0.000061553 6 6 0.000292445 -0.000052321 0.000402860 7 1 -0.000062300 0.000443055 -0.000051978 8 6 0.000040447 -0.000158732 0.000039437 9 1 0.000039153 0.000182499 0.000208460 10 1 -0.000000693 -0.000086256 0.000054457 11 1 0.000077867 0.000287754 -0.000080851 12 6 -0.000216389 0.000219083 -0.000514064 13 1 -0.000083402 -0.000373195 -0.000034930 14 6 -0.000329374 -0.000674923 -0.000041412 15 1 -0.000009643 -0.000174321 -0.000087085 16 1 -0.000091788 0.000438860 -0.000000078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674923 RMS 0.000235710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000363347 RMS 0.000085783 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00723 0.00896 0.01890 0.02126 0.02374 Eigenvalues --- 0.02739 0.02924 0.03942 0.04138 0.04285 Eigenvalues --- 0.04655 0.05071 0.05522 0.05791 0.05940 Eigenvalues --- 0.06146 0.07381 0.07707 0.09478 0.09868 Eigenvalues --- 0.12499 0.12766 0.12882 0.13389 0.14577 Eigenvalues --- 0.14841 0.15663 0.17705 0.28208 0.29710 Eigenvalues --- 0.29778 0.29971 0.30667 0.31444 0.32957 Eigenvalues --- 0.34120 0.36105 0.36888 0.37145 0.38621 Eigenvalues --- 0.45454 0.47441 Eigenvectors required to have negative eigenvalues: R4 R8 R6 R5 D2 1 0.46153 0.36721 0.30605 0.26554 -0.19340 R17 D1 R7 A4 R16 1 0.19041 -0.18574 0.17480 -0.14992 0.13765 RFO step: Lambda0=5.588921462D-06 Lambda=-3.46098327D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333210 RMS(Int)= 0.00001289 Iteration 2 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04856 0.00002 0.00000 0.00021 0.00022 2.04878 R2 2.05479 -0.00005 0.00000 0.00049 0.00050 2.05529 R3 2.61421 -0.00002 0.00000 0.00183 0.00182 2.61604 R4 4.28332 0.00004 0.00000 -0.02167 -0.02167 4.26165 R5 4.78743 -0.00014 0.00000 -0.01978 -0.01978 4.76765 R6 4.77594 0.00011 0.00000 -0.00445 -0.00445 4.77148 R7 4.58194 -0.00004 0.00000 -0.00779 -0.00778 4.57416 R8 5.18675 0.00009 0.00000 -0.01048 -0.01048 5.17627 R9 2.05814 -0.00001 0.00000 -0.00006 -0.00006 2.05808 R10 2.65942 0.00005 0.00000 -0.00141 -0.00141 2.65802 R11 2.05793 0.00003 0.00000 0.00015 0.00015 2.05808 R12 2.61377 -0.00007 0.00000 0.00044 0.00045 2.61422 R13 5.50220 -0.00036 0.00000 -0.01159 -0.01160 5.49060 R14 2.04796 0.00008 0.00000 0.00046 0.00046 2.04842 R15 2.05467 0.00000 0.00000 0.00050 0.00050 2.05517 R16 4.78698 0.00012 0.00000 0.00806 0.00806 4.79504 R17 4.30894 -0.00005 0.00000 0.00108 0.00109 4.31003 R18 4.81801 -0.00014 0.00000 -0.00627 -0.00627 4.81174 R19 4.58143 0.00005 0.00000 0.00820 0.00820 4.58963 R20 5.21946 0.00001 0.00000 0.00554 0.00554 5.22500 R21 2.04835 0.00000 0.00000 0.00033 0.00033 2.04868 R22 2.05311 0.00000 0.00000 0.00009 0.00010 2.05321 R23 2.61917 -0.00005 0.00000 0.00157 0.00157 2.62074 R24 2.05310 0.00002 0.00000 -0.00010 -0.00010 2.05300 R25 2.04851 0.00000 0.00000 0.00025 0.00026 2.04877 A1 1.99827 -0.00006 0.00000 -0.00262 -0.00264 1.99563 A2 2.10460 0.00002 0.00000 -0.00061 -0.00063 2.10398 A3 1.21995 -0.00004 0.00000 0.00467 0.00467 1.22462 A4 1.91407 -0.00005 0.00000 0.00637 0.00636 1.92043 A5 2.09205 0.00012 0.00000 -0.00104 -0.00105 2.09099 A6 1.59927 0.00000 0.00000 0.00367 0.00368 1.60294 A7 1.54319 0.00010 0.00000 0.00512 0.00512 1.54832 A8 1.79322 -0.00021 0.00000 -0.00177 -0.00177 1.79145 A9 2.23127 -0.00019 0.00000 0.00021 0.00021 2.23148 A10 1.64587 -0.00021 0.00000 -0.00169 -0.00168 1.64419 A11 0.74100 0.00002 0.00000 0.00169 0.00168 0.74268 A12 2.07092 0.00002 0.00000 0.00020 0.00020 2.07112 A13 2.13035 0.00002 0.00000 -0.00088 -0.00088 2.12947 A14 2.05818 -0.00004 0.00000 0.00019 0.00019 2.05836 A15 2.05796 0.00000 0.00000 0.00038 0.00035 2.05832 A16 2.12867 0.00013 0.00000 0.00055 0.00054 2.12921 A17 1.56270 0.00007 0.00000 -0.00130 -0.00131 1.56139 A18 2.07424 -0.00015 0.00000 -0.00152 -0.00150 2.07275 A19 2.13336 -0.00021 0.00000 -0.00591 -0.00591 2.12745 A20 2.10369 0.00012 0.00000 0.00266 0.00266 2.10635 A21 2.09585 -0.00001 0.00000 -0.00054 -0.00054 2.09531 A22 1.64784 -0.00011 0.00000 -0.00573 -0.00573 1.64211 A23 2.22303 -0.00013 0.00000 -0.00570 -0.00570 2.21733 A24 1.99976 -0.00007 0.00000 -0.00170 -0.00171 1.99805 A25 1.89987 0.00000 0.00000 0.00263 0.00263 1.90250 A26 1.20685 -0.00003 0.00000 0.00203 0.00203 1.20888 A27 1.54619 0.00001 0.00000 0.00218 0.00218 1.54838 A28 1.60902 0.00006 0.00000 0.00281 0.00281 1.61183 A29 0.73750 0.00000 0.00000 -0.00007 -0.00008 0.73743 A30 0.80898 0.00008 0.00000 0.00198 0.00197 0.81095 A31 0.77387 0.00002 0.00000 0.00071 0.00070 0.77457 A32 1.44639 0.00008 0.00000 0.00272 0.00272 1.44911 A33 2.07135 -0.00002 0.00000 -0.00202 -0.00202 2.06933 A34 1.57363 -0.00008 0.00000 -0.00246 -0.00245 1.57118 A35 1.90587 -0.00007 0.00000 -0.00213 -0.00213 1.90374 A36 0.70848 -0.00001 0.00000 -0.00118 -0.00118 0.70729 A37 2.02652 0.00008 0.00000 0.00281 0.00281 2.02933 A38 1.31158 -0.00011 0.00000 -0.00441 -0.00441 1.30717 A39 1.73094 -0.00002 0.00000 -0.00141 -0.00142 1.72952 A40 1.34508 0.00006 0.00000 0.00325 0.00325 1.34833 A41 1.41779 -0.00002 0.00000 -0.00275 -0.00275 1.41504 A42 2.29478 -0.00007 0.00000 -0.00273 -0.00273 2.29205 A43 2.00996 0.00000 0.00000 -0.00014 -0.00013 2.00983 A44 2.09640 0.00001 0.00000 0.00122 0.00123 2.09762 A45 2.09383 0.00000 0.00000 -0.00006 -0.00007 2.09376 A46 1.90240 0.00016 0.00000 0.00315 0.00315 1.90556 A47 0.71187 -0.00003 0.00000 0.00097 0.00097 0.71284 A48 1.72224 0.00015 0.00000 0.00161 0.00161 1.72385 A49 1.31091 -0.00009 0.00000 -0.00066 -0.00066 1.31025 A50 2.03481 0.00005 0.00000 0.00916 0.00916 2.04398 A51 2.29500 0.00014 0.00000 0.00361 0.00360 2.29860 A52 1.40971 -0.00012 0.00000 -0.00073 -0.00072 1.40899 A53 1.35218 0.00009 0.00000 0.00768 0.00768 1.35986 A54 2.09302 0.00005 0.00000 -0.00212 -0.00213 2.09089 A55 2.09741 -0.00012 0.00000 -0.00141 -0.00145 2.09596 A56 2.01029 0.00004 0.00000 -0.00130 -0.00133 2.00897 D1 -2.78893 -0.00020 0.00000 0.00011 0.00011 -2.78882 D2 0.58996 -0.00018 0.00000 0.00249 0.00249 0.59246 D3 -0.11034 0.00000 0.00000 -0.01112 -0.01111 -0.12145 D4 -3.01464 0.00003 0.00000 -0.00873 -0.00873 -3.02336 D5 1.89492 -0.00003 0.00000 -0.00586 -0.00586 1.88905 D6 -1.00938 0.00000 0.00000 -0.00348 -0.00348 -1.01286 D7 1.96987 -0.00005 0.00000 -0.00601 -0.00601 1.96386 D8 -0.93443 -0.00002 0.00000 -0.00363 -0.00362 -0.93805 D9 1.47173 0.00000 0.00000 -0.00625 -0.00625 1.46548 D10 -1.43256 0.00002 0.00000 -0.00387 -0.00386 -1.43643 D11 0.86834 -0.00002 0.00000 0.00244 0.00244 0.87078 D12 2.91071 -0.00006 0.00000 -0.00571 -0.00571 2.90499 D13 -0.00278 0.00003 0.00000 -0.00252 -0.00252 -0.00529 D14 0.69727 0.00014 0.00000 0.00207 0.00207 0.69934 D15 0.00476 -0.00005 0.00000 -0.00335 -0.00335 0.00141 D16 -2.90872 0.00004 0.00000 -0.00015 -0.00015 -2.90888 D17 -2.20867 0.00016 0.00000 0.00443 0.00443 -2.20424 D18 -0.58007 0.00009 0.00000 0.00142 0.00143 -0.57864 D19 3.01320 0.00001 0.00000 0.00080 0.00080 3.01399 D20 1.42619 0.00007 0.00000 0.00164 0.00164 1.42783 D21 0.92111 0.00007 0.00000 0.00305 0.00304 0.92416 D22 2.79168 0.00016 0.00000 0.00440 0.00441 2.79610 D23 0.10176 0.00008 0.00000 0.00378 0.00378 0.10555 D24 -1.48524 0.00014 0.00000 0.00462 0.00463 -1.48061 D25 -1.99032 0.00014 0.00000 0.00603 0.00603 -1.98429 D26 -1.78408 -0.00011 0.00000 -0.00181 -0.00181 -1.78588 D27 -2.80173 -0.00004 0.00000 0.00154 0.00154 -2.80019 D28 2.10666 -0.00005 0.00000 -0.00041 -0.00041 2.10625 D29 -2.17227 0.00000 0.00000 0.00068 0.00068 -2.17159 D30 0.00615 -0.00006 0.00000 -0.00181 -0.00181 0.00434 D31 2.34795 -0.00008 0.00000 0.00108 0.00108 2.34904 D32 1.33030 -0.00001 0.00000 0.00443 0.00443 1.33473 D33 -0.04449 -0.00002 0.00000 0.00248 0.00248 -0.04202 D34 1.95976 0.00002 0.00000 0.00358 0.00357 1.96333 D35 -2.14500 -0.00004 0.00000 0.00109 0.00108 -2.14393 D36 -0.36548 -0.00001 0.00000 -0.00182 -0.00183 -0.36731 D37 -0.80404 -0.00003 0.00000 -0.00273 -0.00273 -0.80677 D38 -0.32523 -0.00003 0.00000 -0.00320 -0.00321 -0.32844 D39 -2.16112 -0.00001 0.00000 -0.00280 -0.00279 -2.16392 D40 1.42586 0.00009 0.00000 0.00986 0.00986 1.43572 D41 -0.00902 0.00002 0.00000 0.00044 0.00043 -0.00859 D42 -0.44759 0.00000 0.00000 -0.00047 -0.00046 -0.44805 D43 0.03122 0.00000 0.00000 -0.00094 -0.00094 0.03028 D44 -1.80467 0.00002 0.00000 -0.00053 -0.00053 -1.80520 D45 1.78231 0.00012 0.00000 0.01213 0.01213 1.79444 D46 0.43170 0.00005 0.00000 -0.00013 -0.00014 0.43156 D47 -0.00687 0.00003 0.00000 -0.00103 -0.00103 -0.00790 D48 0.47194 0.00003 0.00000 -0.00151 -0.00151 0.47043 D49 -1.36395 0.00005 0.00000 -0.00110 -0.00110 -1.36505 D50 2.22303 0.00015 0.00000 0.01156 0.01156 2.23459 D51 -0.05493 0.00000 0.00000 0.00073 0.00072 -0.05421 D52 -0.49350 -0.00002 0.00000 -0.00018 -0.00018 -0.49367 D53 -0.01469 -0.00002 0.00000 -0.00065 -0.00065 -0.01534 D54 -1.85058 0.00000 0.00000 -0.00024 -0.00024 -1.85082 D55 1.73640 0.00009 0.00000 0.01242 0.01242 1.74882 D56 -1.79399 -0.00005 0.00000 -0.00344 -0.00344 -1.79743 D57 -2.23256 -0.00007 0.00000 -0.00434 -0.00434 -2.23690 D58 -1.75375 -0.00007 0.00000 -0.00481 -0.00482 -1.75857 D59 2.69354 -0.00005 0.00000 -0.00441 -0.00440 2.68914 D60 -0.00266 0.00005 0.00000 0.00825 0.00825 0.00559 D61 1.79442 -0.00009 0.00000 -0.00601 -0.00602 1.78840 D62 1.35585 -0.00011 0.00000 -0.00692 -0.00691 1.34894 D63 1.83466 -0.00010 0.00000 -0.00739 -0.00739 1.82727 D64 -0.00123 -0.00009 0.00000 -0.00698 -0.00698 -0.00821 D65 -2.69744 0.00001 0.00000 0.00568 0.00568 -2.69176 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.015181 0.001800 NO RMS Displacement 0.003331 0.001200 NO Predicted change in Energy=-1.456773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001714 -0.024338 0.006976 2 1 0 -0.055809 -0.053024 1.089236 3 1 0 1.010461 -0.108966 -0.390724 4 6 0 -1.077736 -0.417032 -0.765679 5 1 0 -0.902949 -0.697312 -1.803470 6 6 0 -2.405812 -0.199710 -0.356532 7 1 0 -3.194590 -0.323650 -1.097194 8 6 0 -2.711525 0.413810 0.845087 9 1 0 -2.075759 0.278828 1.712603 10 1 0 -3.741740 0.673513 1.077405 11 1 0 -2.384440 2.760909 -0.061921 12 6 0 -1.639556 2.417175 0.646807 13 1 0 -1.846342 2.655934 1.686394 14 6 0 -0.334617 2.194051 0.233700 15 1 0 0.478476 2.266407 0.950573 16 1 0 -0.054169 2.367866 -0.799036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084167 0.000000 3 H 1.087611 1.824922 0.000000 4 C 1.384347 2.148848 2.143843 0.000000 5 H 2.132844 3.082288 2.450132 1.089090 0.000000 6 C 2.441121 2.763019 3.417649 1.406562 2.144722 7 H 3.394869 3.834795 4.269384 2.144689 2.426945 8 C 2.873338 2.707465 3.956476 2.440109 3.394170 9 H 2.704989 2.139839 3.754880 2.760825 3.832897 10 H 3.955536 3.756871 5.034987 3.418065 4.270519 11 H 3.668253 3.829608 4.457538 3.507429 4.145733 12 C 3.010671 2.967471 3.805319 3.216130 4.030692 13 H 3.663279 3.301675 4.485578 4.005813 4.930862 14 C 2.255166 2.420542 2.739165 2.892878 3.582324 15 H 2.522933 2.384208 2.779295 3.545160 4.275128 16 H 2.524959 3.070225 2.726693 2.967231 3.335361 6 7 8 9 10 6 C 0.000000 7 H 1.089087 0.000000 8 C 1.383385 2.132991 0.000000 9 H 2.149245 3.083783 1.083975 0.000000 10 H 2.145553 2.454096 1.087548 1.826128 0.000000 11 H 2.975318 3.353004 2.537424 3.066748 2.738165 12 C 2.905499 3.601637 2.280768 2.428729 2.764950 13 H 3.555455 4.294654 2.546264 2.388294 2.809518 14 C 3.219987 4.036031 3.031954 2.981075 3.825227 15 H 4.013648 4.938943 3.690440 3.324947 4.512606 16 H 3.509769 4.146733 3.685514 3.841775 4.471022 11 12 13 14 15 11 H 0.000000 12 C 1.084112 0.000000 13 H 1.832260 1.086512 0.000000 14 C 2.147206 1.386834 2.146851 0.000000 15 H 3.076680 2.145009 2.469400 1.086398 0.000000 16 H 2.475476 2.146240 3.077699 1.084162 1.831704 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 0.398257 1.441960 0.490880 2 1 0 0.094592 1.064966 1.460974 3 1 0 0.320840 2.521656 0.385237 4 6 0 1.301508 0.737527 -0.286505 5 1 0 1.838131 1.266605 -1.072782 6 6 0 1.344067 -0.668384 -0.290764 7 1 0 1.912686 -1.159186 -1.079368 8 6 0 0.489777 -1.429916 0.486419 9 1 0 0.157789 -1.073930 1.454954 10 1 0 0.467429 -2.511178 0.371817 11 1 0 -1.437490 -1.273154 -1.156624 12 6 0 -1.560095 -0.729157 -0.226928 13 1 0 -2.050768 -1.281208 0.569934 14 6 0 -1.589687 0.657359 -0.229021 15 1 0 -2.110763 1.187455 0.563280 16 1 0 -1.495406 1.201639 -1.161908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3442060 3.4612266 2.2564987 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0177058983 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543879430 A.U. after 10 cycles Convg = 0.5243D-08 -V/T = 2.0103 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 0.000191602 -0.000357080 0.000079127 2 1 -0.000075017 0.000146417 0.000035437 3 1 -0.000065207 0.000252529 0.000060855 4 6 -0.000214285 -0.000073271 -0.000062398 5 1 -0.000004233 0.000107030 -0.000020555 6 6 0.000393773 -0.000205549 0.000077701 7 1 -0.000033901 0.000197455 0.000014007 8 6 0.000110967 0.000730863 0.000177773 9 1 0.000082806 0.000007463 -0.000017110 10 1 0.000157600 -0.000025668 -0.000054924 11 1 0.000211406 0.000245204 -0.000043741 12 6 -0.000794881 -0.000424437 -0.000002676 13 1 -0.000002593 -0.000148129 -0.000130796 14 6 0.000097109 -0.000774842 -0.000060469 15 1 0.000049447 -0.000017166 -0.000062449 16 1 -0.000104593 0.000339179 0.000010220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794881 RMS 0.000245758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000217250 RMS 0.000062831 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00852 0.00948 0.01890 0.01912 0.02375 Eigenvalues --- 0.02607 0.02874 0.03583 0.04119 0.04242 Eigenvalues --- 0.04657 0.04992 0.05523 0.05763 0.05876 Eigenvalues --- 0.06160 0.07333 0.07696 0.09428 0.09833 Eigenvalues --- 0.12496 0.12738 0.12865 0.13307 0.14528 Eigenvalues --- 0.14792 0.15615 0.17689 0.28203 0.29643 Eigenvalues --- 0.29734 0.29949 0.30641 0.31449 0.32926 Eigenvalues --- 0.34100 0.36105 0.36887 0.37136 0.38646 Eigenvalues --- 0.45449 0.47424 Eigenvectors required to have negative eigenvalues: R4 R8 R5 R6 R17 1 0.47041 0.36395 0.29460 0.27338 0.19699 D2 R7 D1 A4 D65 1 -0.17993 0.17698 -0.16237 -0.15021 -0.14232 RFO step: Lambda0=5.630047201D-06 Lambda=-1.17788537D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170340 RMS(Int)= 0.00000415 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04878 0.00003 0.00000 -0.00017 -0.00017 2.04861 R2 2.05529 -0.00004 0.00000 -0.00027 -0.00027 2.05501 R3 2.61604 0.00001 0.00000 -0.00141 -0.00141 2.61463 R4 4.26165 -0.00001 0.00000 0.01354 0.01354 4.27518 R5 4.76765 -0.00008 0.00000 0.00607 0.00606 4.77372 R6 4.77148 0.00009 0.00000 0.01291 0.01291 4.78439 R7 4.57416 -0.00006 0.00000 0.00475 0.00475 4.57891 R8 5.17627 -0.00012 0.00000 0.01068 0.01068 5.18695 R9 2.05808 -0.00001 0.00000 -0.00005 -0.00005 2.05803 R10 2.65802 -0.00013 0.00000 0.00083 0.00083 2.65885 R11 2.05808 -0.00001 0.00000 0.00002 0.00002 2.05810 R12 2.61422 0.00012 0.00000 -0.00077 -0.00077 2.61345 R13 5.49060 -0.00013 0.00000 -0.00154 -0.00154 5.48906 R14 2.04842 0.00000 0.00000 0.00001 0.00001 2.04843 R15 2.05517 -0.00005 0.00000 -0.00030 -0.00030 2.05487 R16 4.79504 -0.00001 0.00000 0.00401 0.00401 4.79905 R17 4.31003 -0.00022 0.00000 0.00033 0.00033 4.31036 R18 4.81174 -0.00019 0.00000 -0.00469 -0.00469 4.80705 R19 4.58963 -0.00007 0.00000 0.00247 0.00248 4.59211 R20 5.22500 -0.00018 0.00000 -0.00017 -0.00017 5.22483 R21 2.04868 -0.00006 0.00000 -0.00007 -0.00007 2.04860 R22 2.05321 -0.00006 0.00000 -0.00034 -0.00034 2.05287 R23 2.62074 0.00008 0.00000 -0.00140 -0.00141 2.61933 R24 2.05300 0.00003 0.00000 -0.00007 -0.00007 2.05293 R25 2.04877 -0.00002 0.00000 0.00006 0.00006 2.04883 A1 1.99563 0.00004 0.00000 0.00092 0.00091 1.99654 A2 2.10398 -0.00004 0.00000 0.00050 0.00048 2.10446 A3 1.22462 0.00000 0.00000 -0.00271 -0.00271 1.22192 A4 1.92043 -0.00003 0.00000 -0.00497 -0.00496 1.91546 A5 2.09099 0.00006 0.00000 0.00238 0.00237 2.09336 A6 1.60294 -0.00009 0.00000 -0.00120 -0.00120 1.60174 A7 1.54832 0.00000 0.00000 0.00015 0.00015 1.54847 A8 1.79145 -0.00006 0.00000 -0.00366 -0.00366 1.78778 A9 2.23148 -0.00004 0.00000 -0.00416 -0.00416 2.22733 A10 1.64419 -0.00009 0.00000 -0.00306 -0.00306 1.64113 A11 0.74268 0.00001 0.00000 -0.00169 -0.00169 0.74100 A12 2.07112 0.00002 0.00000 0.00031 0.00031 2.07142 A13 2.12947 -0.00004 0.00000 -0.00034 -0.00034 2.12913 A14 2.05836 0.00001 0.00000 -0.00027 -0.00027 2.05809 A15 2.05832 -0.00004 0.00000 -0.00092 -0.00092 2.05740 A16 2.12921 0.00009 0.00000 0.00110 0.00109 2.13031 A17 1.56139 0.00011 0.00000 0.00228 0.00228 1.56367 A18 2.07275 -0.00007 0.00000 -0.00053 -0.00053 2.07222 A19 2.12745 -0.00009 0.00000 -0.00435 -0.00435 2.12310 A20 2.10635 -0.00006 0.00000 0.00007 0.00007 2.10642 A21 2.09531 -0.00003 0.00000 -0.00043 -0.00043 2.09488 A22 1.64211 0.00000 0.00000 -0.00078 -0.00078 1.64133 A23 2.21733 -0.00001 0.00000 -0.00023 -0.00024 2.21710 A24 1.99805 0.00005 0.00000 0.00032 0.00032 1.99836 A25 1.90250 0.00005 0.00000 0.00077 0.00077 1.90327 A26 1.20888 0.00006 0.00000 0.00087 0.00087 1.20975 A27 1.54838 0.00003 0.00000 0.00007 0.00007 1.54844 A28 1.61183 0.00005 0.00000 -0.00019 -0.00019 1.61164 A29 0.73743 0.00000 0.00000 0.00009 0.00009 0.73751 A30 0.81095 0.00003 0.00000 -0.00005 -0.00005 0.81090 A31 0.77457 0.00003 0.00000 -0.00014 -0.00014 0.77443 A32 1.44911 0.00010 0.00000 0.00144 0.00144 1.45055 A33 2.06933 0.00005 0.00000 -0.00252 -0.00252 2.06680 A34 1.57118 -0.00010 0.00000 -0.00029 -0.00029 1.57089 A35 1.90374 -0.00007 0.00000 -0.00081 -0.00081 1.90293 A36 0.70729 0.00003 0.00000 -0.00005 -0.00005 0.70724 A37 2.02933 0.00013 0.00000 0.00188 0.00188 2.03121 A38 1.30717 0.00001 0.00000 -0.00230 -0.00230 1.30487 A39 1.72952 -0.00008 0.00000 -0.00115 -0.00115 1.72837 A40 1.34833 0.00010 0.00000 0.00192 0.00192 1.35025 A41 1.41504 0.00004 0.00000 -0.00228 -0.00229 1.41275 A42 2.29205 -0.00007 0.00000 -0.00080 -0.00080 2.29125 A43 2.00983 0.00003 0.00000 0.00042 0.00042 2.01025 A44 2.09762 -0.00005 0.00000 0.00009 0.00009 2.09772 A45 2.09376 0.00000 0.00000 0.00012 0.00012 2.09388 A46 1.90556 0.00008 0.00000 0.00040 0.00039 1.90595 A47 0.71284 0.00002 0.00000 -0.00124 -0.00124 0.71160 A48 1.72385 0.00005 0.00000 0.00028 0.00028 1.72413 A49 1.31025 -0.00001 0.00000 -0.00214 -0.00214 1.30811 A50 2.04398 0.00008 0.00000 -0.00024 -0.00025 2.04373 A51 2.29860 0.00009 0.00000 -0.00037 -0.00037 2.29823 A52 1.40899 -0.00007 0.00000 -0.00331 -0.00331 1.40568 A53 1.35986 0.00009 0.00000 0.00108 0.00108 1.36094 A54 2.09089 0.00005 0.00000 0.00171 0.00171 2.09260 A55 2.09596 -0.00014 0.00000 -0.00013 -0.00013 2.09583 A56 2.00897 0.00005 0.00000 -0.00055 -0.00055 2.00842 D1 -2.78882 -0.00009 0.00000 -0.00862 -0.00862 -2.79744 D2 0.59246 -0.00006 0.00000 -0.00711 -0.00711 0.58535 D3 -0.12145 0.00007 0.00000 0.00076 0.00077 -0.12068 D4 -3.02336 0.00011 0.00000 0.00227 0.00228 -3.02109 D5 1.88905 -0.00001 0.00000 -0.00199 -0.00199 1.88706 D6 -1.01286 0.00002 0.00000 -0.00048 -0.00048 -1.01334 D7 1.96386 -0.00004 0.00000 -0.00292 -0.00292 1.96095 D8 -0.93805 -0.00001 0.00000 -0.00141 -0.00141 -0.93945 D9 1.46548 0.00002 0.00000 -0.00062 -0.00063 1.46486 D10 -1.43643 0.00005 0.00000 0.00089 0.00088 -1.43554 D11 0.87078 0.00000 0.00000 0.00055 0.00055 0.87133 D12 2.90499 -0.00002 0.00000 -0.00092 -0.00092 2.90407 D13 -0.00529 0.00004 0.00000 0.00090 0.00090 -0.00439 D14 0.69934 0.00003 0.00000 0.00313 0.00313 0.70248 D15 0.00141 0.00001 0.00000 0.00050 0.00050 0.00191 D16 -2.90888 0.00007 0.00000 0.00232 0.00232 -2.90655 D17 -2.20424 0.00007 0.00000 0.00456 0.00456 -2.19968 D18 -0.57864 -0.00003 0.00000 0.00242 0.00242 -0.57622 D19 3.01399 0.00005 0.00000 0.00244 0.00244 3.01644 D20 1.42783 0.00002 0.00000 0.00285 0.00285 1.43068 D21 0.92416 0.00000 0.00000 0.00353 0.00353 0.92768 D22 2.79610 0.00003 0.00000 0.00430 0.00430 2.80040 D23 0.10555 0.00011 0.00000 0.00432 0.00432 0.10987 D24 -1.48061 0.00008 0.00000 0.00473 0.00473 -1.47588 D25 -1.98429 0.00006 0.00000 0.00541 0.00541 -1.97888 D26 -1.78588 -0.00003 0.00000 0.00114 0.00114 -1.78474 D27 -2.80019 -0.00003 0.00000 0.00112 0.00112 -2.79907 D28 2.10625 -0.00008 0.00000 -0.00015 -0.00015 2.10610 D29 -2.17159 0.00002 0.00000 0.00082 0.00082 -2.17077 D30 0.00434 -0.00004 0.00000 -0.00018 -0.00018 0.00416 D31 2.34904 -0.00002 0.00000 0.00232 0.00232 2.35135 D32 1.33473 -0.00003 0.00000 0.00230 0.00230 1.33703 D33 -0.04202 -0.00008 0.00000 0.00103 0.00103 -0.04099 D34 1.96333 0.00002 0.00000 0.00199 0.00199 1.96532 D35 -2.14393 -0.00003 0.00000 0.00100 0.00100 -2.14293 D36 -0.36731 0.00000 0.00000 0.00006 0.00007 -0.36724 D37 -0.80677 0.00000 0.00000 0.00089 0.00089 -0.80588 D38 -0.32844 0.00000 0.00000 -0.00054 -0.00054 -0.32898 D39 -2.16392 -0.00002 0.00000 0.00314 0.00314 -2.16077 D40 1.43572 0.00006 0.00000 0.00071 0.00071 1.43643 D41 -0.00859 0.00002 0.00000 0.00062 0.00062 -0.00797 D42 -0.44805 0.00001 0.00000 0.00144 0.00144 -0.44661 D43 0.03028 0.00001 0.00000 0.00002 0.00002 0.03030 D44 -1.80520 -0.00001 0.00000 0.00370 0.00370 -1.80150 D45 1.79444 0.00008 0.00000 0.00127 0.00127 1.79571 D46 0.43156 0.00002 0.00000 0.00013 0.00013 0.43170 D47 -0.00790 0.00002 0.00000 0.00095 0.00095 -0.00695 D48 0.47043 0.00002 0.00000 -0.00047 -0.00047 0.46996 D49 -1.36505 0.00000 0.00000 0.00321 0.00321 -1.36184 D50 2.23459 0.00008 0.00000 0.00078 0.00078 2.23537 D51 -0.05421 -0.00001 0.00000 0.00099 0.00099 -0.05322 D52 -0.49367 -0.00001 0.00000 0.00181 0.00181 -0.49186 D53 -0.01534 -0.00001 0.00000 0.00039 0.00039 -0.01496 D54 -1.85082 -0.00003 0.00000 0.00407 0.00407 -1.84675 D55 1.74882 0.00005 0.00000 0.00164 0.00164 1.75045 D56 -1.79743 -0.00006 0.00000 -0.00143 -0.00143 -1.79886 D57 -2.23690 -0.00006 0.00000 -0.00061 -0.00061 -2.23751 D58 -1.75857 -0.00006 0.00000 -0.00203 -0.00203 -1.76060 D59 2.68914 -0.00008 0.00000 0.00165 0.00165 2.69079 D60 0.00559 0.00000 0.00000 -0.00078 -0.00078 0.00481 D61 1.78840 -0.00001 0.00000 -0.00316 -0.00316 1.78524 D62 1.34894 -0.00001 0.00000 -0.00234 -0.00234 1.34660 D63 1.82727 -0.00001 0.00000 -0.00376 -0.00376 1.82351 D64 -0.00821 -0.00003 0.00000 -0.00008 -0.00008 -0.00829 D65 -2.69176 0.00005 0.00000 -0.00251 -0.00251 -2.69427 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.009785 0.001800 NO RMS Displacement 0.001704 0.001200 NO Predicted change in Energy=-3.075015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002758 -0.029516 0.007262 2 1 0 -0.056624 -0.053646 1.089444 3 1 0 1.012006 -0.112505 -0.389116 4 6 0 -1.076886 -0.418407 -0.765711 5 1 0 -0.903180 -0.695830 -1.804424 6 6 0 -2.404786 -0.198873 -0.355661 7 1 0 -3.193291 -0.319125 -1.097239 8 6 0 -2.710203 0.413735 0.846029 9 1 0 -2.073937 0.278855 1.713203 10 1 0 -3.740466 0.672404 1.078562 11 1 0 -2.385510 2.762700 -0.062942 12 6 0 -1.640890 2.418523 0.645787 13 1 0 -1.848382 2.655000 1.685566 14 6 0 -0.336473 2.195784 0.233321 15 1 0 0.477347 2.265752 0.949549 16 1 0 -0.055874 2.369612 -0.799406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084078 0.000000 3 H 1.087467 1.825260 0.000000 4 C 1.383602 2.148391 2.144497 0.000000 5 H 2.132347 3.082780 2.451796 1.089065 0.000000 6 C 2.440628 2.761030 3.418047 1.407002 2.144924 7 H 3.393895 3.832850 4.269503 2.144514 2.426237 8 C 2.874050 2.705398 3.956938 2.440880 3.394315 9 H 2.705178 2.137565 3.754458 2.761395 3.833326 10 H 3.956273 3.754724 5.035489 3.418460 4.270113 11 H 3.674945 3.831906 4.462769 3.510815 4.146262 12 C 3.016983 2.969571 3.809854 3.218478 4.030750 13 H 3.667431 3.301897 4.488342 4.006220 4.929655 14 C 2.262330 2.423055 2.744817 2.894869 3.582596 15 H 2.526142 2.384178 2.781005 3.544357 4.273312 16 H 2.531791 3.072447 2.733058 2.969284 3.335404 6 7 8 9 10 6 C 0.000000 7 H 1.089100 0.000000 8 C 1.382978 2.132311 0.000000 9 H 2.148927 3.083686 1.083983 0.000000 10 H 2.144798 2.452884 1.087392 1.826190 0.000000 11 H 2.976066 3.349616 2.539546 3.069407 2.740123 12 C 2.904686 3.597611 2.280944 2.430038 2.764859 13 H 3.552575 4.289313 2.543782 2.386986 2.806977 14 C 3.218572 4.031944 3.030793 2.980511 3.823910 15 H 4.010567 4.934016 3.687976 3.322646 4.510582 16 H 3.508762 4.142632 3.684885 3.841490 4.470290 11 12 13 14 15 11 H 0.000000 12 C 1.084073 0.000000 13 H 1.832318 1.086331 0.000000 14 C 2.146560 1.386090 2.146105 0.000000 15 H 3.077020 2.145353 2.470274 1.086361 0.000000 16 H 2.474693 2.145519 3.077275 1.084194 1.831381 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 0.416321 1.440196 0.491641 2 1 0 0.106885 1.064150 1.460179 3 1 0 0.346683 2.520282 0.386050 4 6 0 1.308689 0.726203 -0.288261 5 1 0 1.847108 1.248558 -1.077763 6 6 0 1.335920 -0.680531 -0.291633 7 1 0 1.895797 -1.177185 -1.082841 8 6 0 0.476409 -1.433223 0.487678 9 1 0 0.148905 -1.072998 1.456181 10 1 0 0.444811 -2.514237 0.374406 11 1 0 -1.451955 -1.261735 -1.155884 12 6 0 -1.567812 -0.716190 -0.226275 13 1 0 -2.060287 -1.263492 0.572502 14 6 0 -1.585023 0.669790 -0.228940 15 1 0 -2.097940 1.206481 0.564192 16 1 0 -1.487032 1.212701 -1.162280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3409662 3.4582458 2.2556328 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9819961170 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543887032 A.U. after 10 cycles Convg = 0.4731D-08 -V/T = 2.0103 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 0.000110882 -0.000405116 0.000011526 2 1 -0.000025847 0.000121609 0.000044351 3 1 -0.000047054 0.000160968 -0.000018436 4 6 -0.000024884 0.000069833 0.000014565 5 1 0.000010706 0.000015008 -0.000008110 6 6 0.000108847 -0.000201525 0.000040506 7 1 -0.000062466 0.000131699 0.000042303 8 6 0.000006776 0.000171941 0.000004572 9 1 0.000077309 0.000087417 -0.000017177 10 1 0.000080206 0.000070015 -0.000023636 11 1 0.000129568 0.000146397 -0.000063998 12 6 -0.000345317 -0.000217791 0.000042784 13 1 -0.000056866 -0.000102853 -0.000020034 14 6 0.000157934 -0.000117665 -0.000051543 15 1 -0.000012832 -0.000063371 0.000028581 16 1 -0.000106962 0.000133433 -0.000026255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405116 RMS 0.000117486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000099094 RMS 0.000032088 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00800 0.00944 0.01674 0.01900 0.02252 Eigenvalues --- 0.02385 0.02871 0.03466 0.04103 0.04234 Eigenvalues --- 0.04661 0.04974 0.05522 0.05712 0.05866 Eigenvalues --- 0.06157 0.07336 0.07697 0.09427 0.09812 Eigenvalues --- 0.12491 0.12719 0.12857 0.13260 0.14508 Eigenvalues --- 0.14797 0.15595 0.17666 0.28205 0.29672 Eigenvalues --- 0.29739 0.29969 0.30655 0.31464 0.32953 Eigenvalues --- 0.34091 0.36105 0.36887 0.37137 0.38642 Eigenvalues --- 0.45446 0.47425 Eigenvectors required to have negative eigenvalues: R4 R8 R5 R6 D2 1 0.47871 0.35292 0.29348 0.28997 -0.18581 R17 R7 D1 A4 D65 1 0.17927 0.17456 -0.16817 -0.15649 -0.14166 RFO step: Lambda0=1.169539028D-07 Lambda=-4.15038376D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076976 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04861 0.00002 0.00000 0.00004 0.00004 2.04865 R2 2.05501 -0.00002 0.00000 -0.00002 -0.00002 2.05500 R3 2.61463 -0.00003 0.00000 0.00018 0.00018 2.61481 R4 4.27518 0.00004 0.00000 -0.00090 -0.00090 4.27428 R5 4.77372 -0.00001 0.00000 -0.00192 -0.00192 4.77180 R6 4.78439 0.00009 0.00000 0.00232 0.00232 4.78671 R7 4.57891 -0.00002 0.00000 -0.00140 -0.00140 4.57751 R8 5.18695 -0.00006 0.00000 -0.00207 -0.00207 5.18489 R9 2.05803 0.00001 0.00000 0.00002 0.00002 2.05806 R10 2.65885 0.00002 0.00000 -0.00030 -0.00030 2.65855 R11 2.05810 0.00000 0.00000 0.00004 0.00004 2.05814 R12 2.61345 0.00001 0.00000 0.00024 0.00024 2.61369 R13 5.48906 -0.00002 0.00000 -0.00344 -0.00344 5.48562 R14 2.04843 0.00002 0.00000 0.00006 0.00005 2.04849 R15 2.05487 -0.00001 0.00000 0.00004 0.00004 2.05491 R16 4.79905 0.00003 0.00000 -0.00017 -0.00017 4.79888 R17 4.31036 -0.00007 0.00000 -0.00428 -0.00428 4.30608 R18 4.80705 -0.00008 0.00000 -0.00483 -0.00483 4.80222 R19 4.59211 -0.00007 0.00000 -0.00247 -0.00247 4.58964 R20 5.22483 -0.00010 0.00000 -0.00361 -0.00361 5.22122 R21 2.04860 -0.00001 0.00000 0.00009 0.00009 2.04869 R22 2.05287 0.00000 0.00000 -0.00003 -0.00003 2.05284 R23 2.61933 0.00006 0.00000 0.00051 0.00051 2.61984 R24 2.05293 0.00001 0.00000 -0.00001 -0.00001 2.05292 R25 2.04883 -0.00001 0.00000 0.00007 0.00007 2.04890 A1 1.99654 0.00003 0.00000 0.00030 0.00030 1.99684 A2 2.10446 0.00000 0.00000 0.00024 0.00024 2.10470 A3 1.22192 -0.00003 0.00000 -0.00056 -0.00056 1.22135 A4 1.91546 -0.00004 0.00000 -0.00057 -0.00057 1.91489 A5 2.09336 0.00002 0.00000 0.00042 0.00042 2.09378 A6 1.60174 -0.00004 0.00000 -0.00055 -0.00055 1.60120 A7 1.54847 -0.00002 0.00000 -0.00072 -0.00072 1.54775 A8 1.78778 -0.00003 0.00000 -0.00105 -0.00105 1.78673 A9 2.22733 -0.00003 0.00000 -0.00088 -0.00088 2.22645 A10 1.64113 -0.00005 0.00000 -0.00082 -0.00082 1.64030 A11 0.74100 0.00001 0.00000 0.00001 0.00001 0.74100 A12 2.07142 -0.00002 0.00000 -0.00004 -0.00004 2.07138 A13 2.12913 0.00002 0.00000 -0.00013 -0.00013 2.12900 A14 2.05809 0.00000 0.00000 -0.00011 -0.00011 2.05798 A15 2.05740 0.00002 0.00000 0.00017 0.00017 2.05757 A16 2.13031 0.00001 0.00000 0.00015 0.00015 2.13046 A17 1.56367 0.00002 0.00000 0.00062 0.00062 1.56429 A18 2.07222 -0.00004 0.00000 -0.00084 -0.00084 2.07138 A19 2.12310 -0.00005 0.00000 -0.00249 -0.00249 2.12062 A20 2.10642 -0.00002 0.00000 0.00037 0.00037 2.10679 A21 2.09488 0.00001 0.00000 -0.00079 -0.00079 2.09409 A22 1.64133 0.00001 0.00000 0.00000 0.00000 1.64133 A23 2.21710 0.00002 0.00000 0.00054 0.00054 2.21764 A24 1.99836 0.00002 0.00000 0.00006 0.00006 1.99843 A25 1.90327 -0.00001 0.00000 0.00069 0.00069 1.90396 A26 1.20975 0.00000 0.00000 0.00012 0.00012 1.20986 A27 1.54844 0.00000 0.00000 -0.00001 -0.00001 1.54844 A28 1.61164 -0.00002 0.00000 0.00032 0.00032 1.61196 A29 0.73751 0.00001 0.00000 0.00052 0.00052 0.73803 A30 0.81090 0.00000 0.00000 0.00070 0.00070 0.81160 A31 0.77443 0.00001 0.00000 0.00040 0.00040 0.77483 A32 1.45055 0.00004 0.00000 0.00159 0.00159 1.45215 A33 2.06680 -0.00001 0.00000 -0.00018 -0.00018 2.06663 A34 1.57089 -0.00003 0.00000 -0.00037 -0.00037 1.57052 A35 1.90293 -0.00002 0.00000 -0.00023 -0.00023 1.90271 A36 0.70724 0.00002 0.00000 0.00053 0.00053 0.70777 A37 2.03121 0.00007 0.00000 0.00224 0.00224 2.03345 A38 1.30487 -0.00001 0.00000 -0.00095 -0.00095 1.30392 A39 1.72837 -0.00002 0.00000 -0.00024 -0.00024 1.72813 A40 1.35025 0.00005 0.00000 0.00157 0.00157 1.35182 A41 1.41275 -0.00001 0.00000 -0.00025 -0.00025 1.41250 A42 2.29125 -0.00001 0.00000 0.00002 0.00002 2.29127 A43 2.01025 0.00002 0.00000 0.00043 0.00043 2.01068 A44 2.09772 -0.00005 0.00000 -0.00065 -0.00065 2.09707 A45 2.09388 0.00002 0.00000 -0.00026 -0.00026 2.09362 A46 1.90595 0.00003 0.00000 0.00052 0.00052 1.90647 A47 0.71160 0.00001 0.00000 0.00036 0.00036 0.71196 A48 1.72413 0.00002 0.00000 0.00041 0.00041 1.72454 A49 1.30811 -0.00003 0.00000 -0.00080 -0.00080 1.30731 A50 2.04373 0.00005 0.00000 0.00179 0.00179 2.04552 A51 2.29823 0.00003 0.00000 0.00075 0.00075 2.29898 A52 1.40568 -0.00002 0.00000 -0.00044 -0.00044 1.40524 A53 1.36094 0.00004 0.00000 0.00131 0.00131 1.36225 A54 2.09260 0.00001 0.00000 -0.00027 -0.00027 2.09233 A55 2.09583 -0.00009 0.00000 -0.00053 -0.00053 2.09530 A56 2.00842 0.00008 0.00000 0.00012 0.00012 2.00854 D1 -2.79744 -0.00006 0.00000 -0.00243 -0.00243 -2.79986 D2 0.58535 -0.00004 0.00000 -0.00105 -0.00105 0.58429 D3 -0.12068 0.00007 0.00000 0.00002 0.00002 -0.12066 D4 -3.02109 0.00009 0.00000 0.00140 0.00140 -3.01969 D5 1.88706 0.00000 0.00000 -0.00148 -0.00148 1.88558 D6 -1.01334 0.00001 0.00000 -0.00011 -0.00011 -1.01345 D7 1.96095 0.00000 0.00000 -0.00135 -0.00135 1.95960 D8 -0.93945 0.00001 0.00000 0.00003 0.00003 -0.93943 D9 1.46486 0.00002 0.00000 -0.00125 -0.00125 1.46361 D10 -1.43554 0.00003 0.00000 0.00012 0.00012 -1.43542 D11 0.87133 -0.00001 0.00000 0.00013 0.00013 0.87146 D12 2.90407 -0.00003 0.00000 -0.00189 -0.00189 2.90218 D13 -0.00439 0.00003 0.00000 0.00078 0.00078 -0.00362 D14 0.70248 0.00001 0.00000 0.00061 0.00061 0.70309 D15 0.00191 -0.00001 0.00000 -0.00054 -0.00054 0.00138 D16 -2.90655 0.00005 0.00000 0.00213 0.00213 -2.90443 D17 -2.19968 0.00003 0.00000 0.00197 0.00197 -2.19772 D18 -0.57622 0.00000 0.00000 -0.00066 -0.00066 -0.57688 D19 3.01644 -0.00001 0.00000 0.00025 0.00025 3.01668 D20 1.43068 -0.00001 0.00000 0.00032 0.00032 1.43100 D21 0.92768 -0.00001 0.00000 0.00006 0.00006 0.92775 D22 2.80040 0.00005 0.00000 0.00190 0.00190 2.80230 D23 0.10987 0.00004 0.00000 0.00280 0.00280 0.11267 D24 -1.47588 0.00004 0.00000 0.00287 0.00287 -1.47301 D25 -1.97888 0.00004 0.00000 0.00262 0.00262 -1.97626 D26 -1.78474 0.00001 0.00000 -0.00010 -0.00010 -1.78484 D27 -2.79907 -0.00002 0.00000 -0.00028 -0.00028 -2.79935 D28 2.10610 -0.00005 0.00000 -0.00093 -0.00093 2.10517 D29 -2.17077 -0.00001 0.00000 0.00040 0.00040 -2.17038 D30 0.00416 0.00000 0.00000 -0.00022 -0.00022 0.00394 D31 2.35135 -0.00001 0.00000 0.00022 0.00022 2.35157 D32 1.33703 -0.00003 0.00000 0.00003 0.00004 1.33706 D33 -0.04099 -0.00007 0.00000 -0.00062 -0.00062 -0.04160 D34 1.96532 -0.00002 0.00000 0.00071 0.00072 1.96604 D35 -2.14293 -0.00002 0.00000 0.00010 0.00010 -2.14283 D36 -0.36724 0.00000 0.00000 -0.00025 -0.00025 -0.36749 D37 -0.80588 0.00000 0.00000 -0.00042 -0.00042 -0.80630 D38 -0.32898 0.00002 0.00000 -0.00008 -0.00008 -0.32906 D39 -2.16077 0.00002 0.00000 0.00029 0.00029 -2.16048 D40 1.43643 0.00001 0.00000 0.00197 0.00197 1.43840 D41 -0.00797 0.00000 0.00000 0.00011 0.00011 -0.00786 D42 -0.44661 -0.00001 0.00000 -0.00007 -0.00007 -0.44667 D43 0.03030 0.00001 0.00000 0.00027 0.00027 0.03057 D44 -1.80150 0.00001 0.00000 0.00064 0.00064 -1.80086 D45 1.79571 0.00001 0.00000 0.00232 0.00232 1.79803 D46 0.43170 0.00001 0.00000 0.00042 0.00042 0.43212 D47 -0.00695 0.00000 0.00000 0.00025 0.00025 -0.00669 D48 0.46996 0.00002 0.00000 0.00059 0.00059 0.47055 D49 -1.36184 0.00002 0.00000 0.00096 0.00096 -1.36088 D50 2.23537 0.00002 0.00000 0.00264 0.00264 2.23801 D51 -0.05322 -0.00001 0.00000 -0.00017 -0.00017 -0.05338 D52 -0.49186 -0.00002 0.00000 -0.00034 -0.00034 -0.49220 D53 -0.01496 0.00001 0.00000 0.00000 0.00000 -0.01495 D54 -1.84675 0.00000 0.00000 0.00037 0.00037 -1.84638 D55 1.75045 0.00000 0.00000 0.00205 0.00205 1.75251 D56 -1.79886 -0.00003 0.00000 -0.00193 -0.00193 -1.80079 D57 -2.23751 -0.00004 0.00000 -0.00210 -0.00210 -2.23960 D58 -1.76060 -0.00001 0.00000 -0.00176 -0.00176 -1.76236 D59 2.69079 -0.00002 0.00000 -0.00139 -0.00139 2.68940 D60 0.00481 -0.00002 0.00000 0.00029 0.00029 0.00510 D61 1.78524 -0.00002 0.00000 -0.00082 -0.00082 1.78443 D62 1.34660 -0.00002 0.00000 -0.00099 -0.00099 1.34561 D63 1.82351 0.00000 0.00000 -0.00065 -0.00065 1.82286 D64 -0.00829 0.00000 0.00000 -0.00028 -0.00028 -0.00857 D65 -2.69427 -0.00001 0.00000 0.00140 0.00140 -2.69287 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004443 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-2.016445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003217 -0.030294 0.007630 2 1 0 -0.056182 -0.053700 1.089846 3 1 0 1.012479 -0.112082 -0.388936 4 6 0 -1.076670 -0.418674 -0.765429 5 1 0 -0.903262 -0.694603 -1.804602 6 6 0 -2.404268 -0.198811 -0.355115 7 1 0 -3.192940 -0.316774 -1.096914 8 6 0 -2.709468 0.414410 0.846464 9 1 0 -2.073614 0.279626 1.713991 10 1 0 -3.739975 0.672719 1.078403 11 1 0 -2.385577 2.762892 -0.063792 12 6 0 -1.641793 2.417396 0.645248 13 1 0 -1.849072 2.653654 1.685106 14 6 0 -0.337124 2.194442 0.232787 15 1 0 0.476466 2.264399 0.949271 16 1 0 -0.056610 2.369864 -0.799734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084098 0.000000 3 H 1.087457 1.825443 0.000000 4 C 1.383696 2.148638 2.144828 0.000000 5 H 2.132415 3.083201 2.452244 1.089077 0.000000 6 C 2.440485 2.760883 3.418014 1.406845 2.144724 7 H 3.393745 3.832802 4.269505 2.144496 2.426149 8 C 2.874033 2.705234 3.956804 2.440954 3.394177 9 H 2.705725 2.137918 3.754957 2.762072 3.833972 10 H 3.956295 3.754750 5.035356 3.418193 4.269453 11 H 3.676048 3.832773 4.462955 3.511110 4.145111 12 C 3.017251 2.969536 3.809587 3.217556 4.028862 13 H 3.667217 3.301295 4.487696 4.005112 4.927823 14 C 2.261853 2.422316 2.743723 2.893395 3.580229 15 H 2.525128 2.382658 2.779527 3.542783 4.271201 16 H 2.533017 3.073137 2.733451 2.969451 3.334296 6 7 8 9 10 6 C 0.000000 7 H 1.089121 0.000000 8 C 1.383105 2.131922 0.000000 9 H 2.149287 3.083792 1.084012 0.000000 10 H 2.144447 2.451601 1.087411 1.826268 0.000000 11 H 2.976055 3.347166 2.539457 3.069925 2.740041 12 C 2.902867 3.594005 2.278678 2.428733 2.762949 13 H 3.550676 4.285914 2.541224 2.384798 2.804943 14 C 3.216578 4.028646 3.028717 2.979242 3.822316 15 H 4.008423 4.930909 3.685541 3.320697 4.508713 16 H 3.508173 4.140399 3.683942 3.841381 4.469326 11 12 13 14 15 11 H 0.000000 12 C 1.084121 0.000000 13 H 1.832597 1.086318 0.000000 14 C 2.146451 1.386360 2.146181 0.000000 15 H 3.076700 2.145428 2.470040 1.086358 0.000000 16 H 2.473898 2.145469 3.076993 1.084233 1.831478 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 0.420059 1.439680 0.491830 2 1 0 0.109260 1.064406 1.460252 3 1 0 0.351929 2.519772 0.385421 4 6 0 1.310202 0.723131 -0.288438 5 1 0 1.848572 1.243659 -1.079195 6 6 0 1.333628 -0.683515 -0.291367 7 1 0 1.890203 -1.182129 -1.083701 8 6 0 0.471910 -1.433883 0.487971 9 1 0 0.145364 -1.073204 1.456662 10 1 0 0.438306 -2.514831 0.374464 11 1 0 -1.455304 -1.258418 -1.156382 12 6 0 -1.568358 -0.713075 -0.226253 13 1 0 -2.061854 -1.258840 0.572927 14 6 0 -1.582153 0.673213 -0.229040 15 1 0 -2.093647 1.210981 0.564277 16 1 0 -1.484552 1.215298 -1.162945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404071 3.4615905 2.2572053 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0151522031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543890763 A.U. after 9 cycles Convg = 0.4848D-08 -V/T = 2.0103 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 0.000038704 -0.000103250 0.000013572 2 1 -0.000010761 0.000016696 0.000021667 3 1 -0.000057226 0.000108124 -0.000009637 4 6 -0.000060785 0.000076087 -0.000013211 5 1 0.000023522 -0.000048137 0.000017869 6 6 0.000100249 -0.000140254 -0.000048085 7 1 -0.000035487 0.000017857 0.000046461 8 6 0.000039206 0.000269193 0.000004988 9 1 0.000040208 0.000004583 -0.000025103 10 1 0.000106277 0.000104175 0.000016663 11 1 0.000107500 0.000140131 -0.000006451 12 6 -0.000317722 -0.000356141 0.000025686 13 1 -0.000072412 -0.000036641 -0.000038171 14 6 0.000179800 -0.000106903 -0.000007622 15 1 -0.000000064 -0.000028403 0.000010472 16 1 -0.000081008 0.000082883 -0.000009101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000356141 RMS 0.000102222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119652 RMS 0.000025956 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00990 0.00787 0.01094 0.01939 0.02319 Eigenvalues --- 0.02381 0.02879 0.03432 0.04091 0.04230 Eigenvalues --- 0.04665 0.04955 0.05526 0.05594 0.05883 Eigenvalues --- 0.06158 0.07333 0.07681 0.09415 0.09822 Eigenvalues --- 0.12472 0.12702 0.12849 0.13247 0.14474 Eigenvalues --- 0.14795 0.15590 0.17661 0.28193 0.29664 Eigenvalues --- 0.29733 0.29969 0.30653 0.31461 0.32950 Eigenvalues --- 0.34075 0.36104 0.36887 0.37133 0.38632 Eigenvalues --- 0.45440 0.47424 Eigenvectors required to have negative eigenvalues: R4 R8 R5 R17 R6 1 0.43744 0.34302 0.28920 0.25751 0.21488 R13 R7 R18 R20 D2 1 0.17518 0.16907 0.16208 0.15923 -0.15635 RFO step: Lambda0=1.405850797D-06 Lambda=-4.34304680D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115560 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04865 0.00001 0.00000 -0.00007 -0.00007 2.04858 R2 2.05500 -0.00002 0.00000 -0.00023 -0.00023 2.05477 R3 2.61481 -0.00001 0.00000 -0.00086 -0.00086 2.61395 R4 4.27428 0.00000 0.00000 0.01051 0.01051 4.28480 R5 4.77180 -0.00002 0.00000 0.00571 0.00571 4.77751 R6 4.78671 0.00005 0.00000 0.00865 0.00865 4.79536 R7 4.57751 -0.00001 0.00000 0.00351 0.00351 4.58102 R8 5.18489 -0.00006 0.00000 0.00638 0.00638 5.19126 R9 2.05806 0.00000 0.00000 0.00001 0.00001 2.05807 R10 2.65855 -0.00003 0.00000 0.00050 0.00050 2.65905 R11 2.05814 -0.00001 0.00000 -0.00001 -0.00001 2.05813 R12 2.61369 0.00005 0.00000 -0.00017 -0.00017 2.61352 R13 5.48562 0.00001 0.00000 -0.00028 -0.00028 5.48535 R14 2.04849 0.00000 0.00000 -0.00003 -0.00003 2.04846 R15 2.05491 0.00000 0.00000 -0.00019 -0.00019 2.05472 R16 4.79888 0.00000 0.00000 -0.00027 -0.00027 4.79861 R17 4.30608 -0.00008 0.00000 -0.00421 -0.00421 4.30186 R18 4.80222 -0.00008 0.00000 -0.00523 -0.00523 4.79699 R19 4.58964 -0.00006 0.00000 -0.00298 -0.00298 4.58666 R20 5.22122 -0.00012 0.00000 -0.00570 -0.00570 5.21551 R21 2.04869 -0.00002 0.00000 -0.00001 -0.00001 2.04868 R22 2.05284 0.00000 0.00000 -0.00013 -0.00013 2.05271 R23 2.61984 0.00005 0.00000 -0.00051 -0.00051 2.61933 R24 2.05292 0.00001 0.00000 -0.00003 -0.00003 2.05289 R25 2.04890 -0.00001 0.00000 0.00003 0.00003 2.04893 A1 1.99684 0.00002 0.00000 0.00099 0.00098 1.99782 A2 2.10470 0.00000 0.00000 0.00068 0.00067 2.10538 A3 1.22135 0.00000 0.00000 -0.00260 -0.00260 1.21876 A4 1.91489 -0.00001 0.00000 -0.00386 -0.00386 1.91103 A5 2.09378 -0.00001 0.00000 0.00135 0.00134 2.09512 A6 1.60120 -0.00003 0.00000 -0.00139 -0.00139 1.59981 A7 1.54775 -0.00001 0.00000 -0.00129 -0.00129 1.54645 A8 1.78673 0.00001 0.00000 -0.00186 -0.00186 1.78487 A9 2.22645 0.00001 0.00000 -0.00242 -0.00242 2.22403 A10 1.64030 -0.00001 0.00000 -0.00151 -0.00151 1.63880 A11 0.74100 0.00001 0.00000 -0.00107 -0.00107 0.73993 A12 2.07138 -0.00002 0.00000 -0.00001 -0.00001 2.07137 A13 2.12900 0.00000 0.00000 0.00010 0.00010 2.12910 A14 2.05798 0.00002 0.00000 -0.00008 -0.00008 2.05790 A15 2.05757 0.00001 0.00000 -0.00003 -0.00003 2.05754 A16 2.13046 0.00000 0.00000 0.00008 0.00008 2.13053 A17 1.56429 0.00001 0.00000 0.00163 0.00163 1.56591 A18 2.07138 -0.00001 0.00000 -0.00045 -0.00045 2.07093 A19 2.12062 0.00000 0.00000 -0.00201 -0.00201 2.11861 A20 2.10679 -0.00005 0.00000 -0.00050 -0.00050 2.10629 A21 2.09409 0.00003 0.00000 -0.00029 -0.00029 2.09380 A22 1.64133 0.00003 0.00000 0.00140 0.00140 1.64273 A23 2.21764 0.00004 0.00000 0.00228 0.00228 2.21992 A24 1.99843 0.00001 0.00000 0.00025 0.00025 1.99868 A25 1.90396 0.00001 0.00000 0.00053 0.00053 1.90449 A26 1.20986 0.00002 0.00000 0.00037 0.00037 1.21023 A27 1.54844 -0.00001 0.00000 -0.00078 -0.00078 1.54766 A28 1.61196 -0.00004 0.00000 -0.00134 -0.00134 1.61062 A29 0.73803 0.00000 0.00000 0.00047 0.00047 0.73850 A30 0.81160 0.00000 0.00000 0.00000 0.00000 0.81161 A31 0.77483 0.00002 0.00000 0.00027 0.00027 0.77510 A32 1.45215 0.00004 0.00000 0.00153 0.00153 1.45368 A33 2.06663 0.00000 0.00000 -0.00092 -0.00092 2.06571 A34 1.57052 -0.00002 0.00000 0.00037 0.00037 1.57089 A35 1.90271 -0.00001 0.00000 0.00011 0.00011 1.90281 A36 0.70777 0.00002 0.00000 0.00077 0.00078 0.70855 A37 2.03345 0.00006 0.00000 0.00235 0.00235 2.03580 A38 1.30392 0.00001 0.00000 -0.00063 -0.00063 1.30329 A39 1.72813 -0.00002 0.00000 -0.00036 -0.00036 1.72777 A40 1.35182 0.00005 0.00000 0.00171 0.00171 1.35353 A41 1.41250 -0.00002 0.00000 -0.00105 -0.00105 1.41145 A42 2.29127 0.00000 0.00000 0.00065 0.00065 2.29192 A43 2.01068 0.00000 0.00000 0.00020 0.00020 2.01088 A44 2.09707 -0.00003 0.00000 -0.00093 -0.00093 2.09614 A45 2.09362 0.00002 0.00000 0.00021 0.00021 2.09383 A46 1.90647 0.00000 0.00000 -0.00039 -0.00039 1.90607 A47 0.71196 0.00001 0.00000 -0.00067 -0.00067 0.71129 A48 1.72454 0.00000 0.00000 0.00004 0.00004 1.72457 A49 1.30731 -0.00001 0.00000 -0.00163 -0.00163 1.30568 A50 2.04552 0.00004 0.00000 -0.00096 -0.00096 2.04456 A51 2.29898 0.00000 0.00000 -0.00076 -0.00076 2.29821 A52 1.40524 -0.00001 0.00000 -0.00166 -0.00166 1.40359 A53 1.36225 0.00004 0.00000 -0.00025 -0.00025 1.36200 A54 2.09233 0.00002 0.00000 0.00117 0.00117 2.09350 A55 2.09530 -0.00007 0.00000 -0.00031 -0.00031 2.09499 A56 2.00854 0.00005 0.00000 0.00042 0.00042 2.00895 D1 -2.79986 0.00001 0.00000 -0.00409 -0.00409 -2.80395 D2 0.58429 0.00001 0.00000 -0.00409 -0.00409 0.58020 D3 -0.12066 0.00005 0.00000 0.00367 0.00367 -0.11699 D4 -3.01969 0.00004 0.00000 0.00366 0.00367 -3.01602 D5 1.88558 0.00001 0.00000 0.00052 0.00052 1.88610 D6 -1.01345 0.00001 0.00000 0.00051 0.00052 -1.01293 D7 1.95960 0.00001 0.00000 0.00033 0.00033 1.95993 D8 -0.93943 0.00000 0.00000 0.00033 0.00033 -0.93910 D9 1.46361 0.00003 0.00000 0.00140 0.00140 1.46501 D10 -1.43542 0.00002 0.00000 0.00140 0.00140 -1.43403 D11 0.87146 0.00000 0.00000 -0.00038 -0.00038 0.87109 D12 2.90218 0.00000 0.00000 -0.00006 -0.00006 2.90212 D13 -0.00362 0.00002 0.00000 0.00195 0.00195 -0.00167 D14 0.70309 -0.00001 0.00000 0.00129 0.00129 0.70438 D15 0.00138 0.00000 0.00000 -0.00008 -0.00008 0.00130 D16 -2.90443 0.00002 0.00000 0.00194 0.00194 -2.90249 D17 -2.19772 -0.00001 0.00000 0.00127 0.00127 -2.19644 D18 -0.57688 -0.00003 0.00000 -0.00058 -0.00058 -0.57746 D19 3.01668 -0.00001 0.00000 0.00073 0.00073 3.01741 D20 1.43100 -0.00002 0.00000 0.00084 0.00084 1.43184 D21 0.92775 -0.00002 0.00000 0.00081 0.00081 0.92855 D22 2.80230 -0.00001 0.00000 0.00139 0.00139 2.80369 D23 0.11267 0.00002 0.00000 0.00270 0.00270 0.11537 D24 -1.47301 0.00001 0.00000 0.00282 0.00282 -1.47020 D25 -1.97626 0.00001 0.00000 0.00278 0.00278 -1.97348 D26 -1.78484 0.00002 0.00000 0.00107 0.00107 -1.78378 D27 -2.79935 0.00000 0.00000 0.00003 0.00003 -2.79933 D28 2.10517 -0.00003 0.00000 -0.00089 -0.00089 2.10428 D29 -2.17038 -0.00001 0.00000 0.00006 0.00006 -2.17031 D30 0.00394 0.00000 0.00000 0.00021 0.00021 0.00415 D31 2.35157 0.00000 0.00000 0.00071 0.00071 2.35228 D32 1.33706 -0.00001 0.00000 -0.00033 -0.00033 1.33673 D33 -0.04160 -0.00005 0.00000 -0.00125 -0.00125 -0.04285 D34 1.96604 -0.00003 0.00000 -0.00030 -0.00030 1.96574 D35 -2.14283 -0.00001 0.00000 -0.00015 -0.00015 -2.14298 D36 -0.36749 0.00000 0.00000 0.00034 0.00034 -0.36715 D37 -0.80630 0.00000 0.00000 0.00077 0.00078 -0.80553 D38 -0.32906 0.00001 0.00000 0.00061 0.00061 -0.32845 D39 -2.16048 0.00000 0.00000 0.00260 0.00260 -2.15789 D40 1.43840 0.00001 0.00000 -0.00068 -0.00068 1.43773 D41 -0.00786 0.00000 0.00000 0.00031 0.00031 -0.00755 D42 -0.44667 0.00000 0.00000 0.00075 0.00075 -0.44593 D43 0.03057 0.00001 0.00000 0.00058 0.00058 0.03115 D44 -1.80086 0.00000 0.00000 0.00257 0.00257 -1.79829 D45 1.79803 0.00000 0.00000 -0.00070 -0.00070 1.79732 D46 0.43212 0.00000 0.00000 0.00048 0.00048 0.43260 D47 -0.00669 0.00000 0.00000 0.00091 0.00091 -0.00578 D48 0.47055 0.00001 0.00000 0.00075 0.00075 0.47130 D49 -1.36088 0.00000 0.00000 0.00274 0.00274 -1.35814 D50 2.23801 0.00000 0.00000 -0.00054 -0.00054 2.23747 D51 -0.05338 0.00001 0.00000 0.00045 0.00044 -0.05294 D52 -0.49220 0.00000 0.00000 0.00088 0.00088 -0.49132 D53 -0.01495 0.00002 0.00000 0.00071 0.00071 -0.01424 D54 -1.84638 0.00001 0.00000 0.00270 0.00270 -1.84368 D55 1.75251 0.00001 0.00000 -0.00057 -0.00057 1.75193 D56 -1.80079 -0.00003 0.00000 -0.00173 -0.00173 -1.80252 D57 -2.23960 -0.00004 0.00000 -0.00129 -0.00129 -2.24090 D58 -1.76236 -0.00002 0.00000 -0.00146 -0.00146 -1.76382 D59 2.68940 -0.00003 0.00000 0.00053 0.00053 2.68993 D60 0.00510 -0.00003 0.00000 -0.00274 -0.00274 0.00236 D61 1.78443 0.00000 0.00000 -0.00044 -0.00044 1.78398 D62 1.34561 0.00000 0.00000 -0.00001 -0.00001 1.34560 D63 1.82286 0.00001 0.00000 -0.00018 -0.00018 1.82268 D64 -0.00857 0.00001 0.00000 0.00181 0.00181 -0.00676 D65 -2.69287 0.00001 0.00000 -0.00146 -0.00146 -2.69433 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.007112 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-1.468114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003960 -0.034058 0.007379 2 1 0 -0.055843 -0.054352 1.089599 3 1 0 1.013209 -0.113137 -0.389435 4 6 0 -1.076245 -0.420305 -0.765488 5 1 0 -0.903403 -0.695688 -1.804907 6 6 0 -2.403763 -0.199016 -0.354773 7 1 0 -3.192642 -0.315369 -1.096599 8 6 0 -2.708103 0.415682 0.846165 9 1 0 -2.072001 0.280671 1.713456 10 1 0 -3.738438 0.674183 1.078184 11 1 0 -2.385858 2.764233 -0.064099 12 6 0 -1.643100 2.417606 0.645457 13 1 0 -1.851187 2.652940 1.685291 14 6 0 -0.338352 2.195940 0.233452 15 1 0 0.475540 2.264005 0.949753 16 1 0 -0.058165 2.371131 -0.799211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084061 0.000000 3 H 1.087335 1.825889 0.000000 4 C 1.383240 2.148602 2.145131 0.000000 5 H 2.132004 3.083477 2.452820 1.089083 0.000000 6 C 2.440388 2.760410 3.418227 1.407110 2.144913 7 H 3.393549 3.832375 4.269680 2.144710 2.426306 8 C 2.874215 2.704565 3.956579 2.441159 3.394152 9 H 2.705433 2.136897 3.754431 2.761894 3.833768 10 H 3.956485 3.753985 5.035070 3.418231 4.269214 11 H 3.680594 3.834633 4.465284 3.514017 4.147185 12 C 3.021689 2.971065 3.812039 3.219601 4.030389 13 H 3.671092 3.302657 4.490037 4.006456 4.928802 14 C 2.267416 2.424173 2.747097 2.896050 3.582695 15 H 2.528151 2.382584 2.780884 3.543389 4.271933 16 H 2.537594 3.074179 2.736302 2.971488 3.336350 6 7 8 9 10 6 C 0.000000 7 H 1.089116 0.000000 8 C 1.383015 2.131560 0.000000 9 H 2.148893 3.083426 1.083996 0.000000 10 H 2.144109 2.450876 1.087312 1.826318 0.000000 11 H 2.977526 3.346776 2.539313 3.070226 2.739086 12 C 2.902720 3.592352 2.276448 2.427153 2.759932 13 H 3.549769 4.283605 2.538456 2.382690 2.801031 14 C 3.216791 4.027739 3.026624 2.977282 3.819673 15 H 4.007324 4.929126 3.682744 3.317652 4.505734 16 H 3.507850 4.138921 3.681468 3.839147 4.466392 11 12 13 14 15 11 H 0.000000 12 C 1.084117 0.000000 13 H 1.832655 1.086250 0.000000 14 C 2.145641 1.386092 2.146009 0.000000 15 H 3.076641 2.145885 2.471021 1.086342 0.000000 16 H 2.472463 2.145050 3.076864 1.084246 1.831718 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 0.435122 1.437867 0.491780 2 1 0 0.118919 1.064981 1.459334 3 1 0 0.373418 2.518020 0.383332 4 6 0 1.317135 0.712767 -0.289012 5 1 0 1.859165 1.227730 -1.080920 6 6 0 1.327590 -0.694303 -0.291066 7 1 0 1.878344 -1.198499 -1.083928 8 6 0 0.458705 -1.436249 0.488219 9 1 0 0.135731 -1.071848 1.456696 10 1 0 0.415960 -2.516865 0.375570 11 1 0 -1.467294 -1.247789 -1.155897 12 6 0 -1.574379 -0.701778 -0.225459 13 1 0 -2.070951 -1.243491 0.574480 14 6 0 -1.578160 0.684303 -0.229340 15 1 0 -2.083214 1.227479 0.564397 16 1 0 -1.476154 1.224646 -1.163799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400231 3.4590321 2.2561190 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9904693611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543893716 A.U. after 10 cycles Convg = 0.3188D-08 -V/T = 2.0103 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 0.000018350 0.000055076 -0.000012962 2 1 0.000017414 -0.000009330 0.000007162 3 1 -0.000023773 -0.000037452 -0.000018866 4 6 -0.000018087 0.000109944 -0.000001547 5 1 0.000017159 -0.000071039 0.000022403 6 6 -0.000000412 -0.000021518 -0.000040844 7 1 -0.000017534 -0.000030764 0.000029191 8 6 -0.000002262 -0.000071205 -0.000043878 9 1 0.000010197 0.000027610 0.000011597 10 1 0.000048958 0.000128207 0.000053341 11 1 0.000026228 0.000089155 0.000013404 12 6 -0.000025999 -0.000223697 -0.000078023 13 1 -0.000084011 -0.000023695 0.000005981 14 6 0.000099924 0.000131943 0.000030061 15 1 -0.000027011 -0.000045857 0.000023210 16 1 -0.000039141 -0.000007378 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223697 RMS 0.000058632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061531 RMS 0.000016653 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00959 0.00653 0.00902 0.01930 0.02354 Eigenvalues --- 0.02372 0.02877 0.03409 0.04086 0.04232 Eigenvalues --- 0.04672 0.04953 0.05498 0.05546 0.05888 Eigenvalues --- 0.06154 0.07229 0.07622 0.09429 0.09829 Eigenvalues --- 0.12460 0.12705 0.12835 0.13250 0.14475 Eigenvalues --- 0.14807 0.15591 0.17657 0.28186 0.29685 Eigenvalues --- 0.29745 0.29985 0.30663 0.31464 0.32966 Eigenvalues --- 0.34061 0.36104 0.36887 0.37134 0.38613 Eigenvalues --- 0.45436 0.47428 Eigenvectors required to have negative eigenvalues: R4 R8 R17 R5 R6 1 0.42245 0.35677 0.27776 0.26010 0.23247 R20 R7 R13 D2 D65 1 0.17467 0.17461 0.16823 -0.15765 -0.15261 RFO step: Lambda0=1.397090010D-08 Lambda=-8.78064466D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043292 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04858 0.00000 0.00000 0.00000 0.00000 2.04858 R2 2.05477 -0.00001 0.00000 -0.00003 -0.00003 2.05474 R3 2.61395 0.00000 0.00000 -0.00010 -0.00010 2.61384 R4 4.28480 -0.00001 0.00000 0.00230 0.00230 4.28709 R5 4.77751 -0.00001 0.00000 0.00122 0.00122 4.77873 R6 4.79536 0.00001 0.00000 0.00168 0.00168 4.79703 R7 4.58102 0.00000 0.00000 0.00079 0.00079 4.58181 R8 5.19126 0.00001 0.00000 0.00166 0.00166 5.19292 R9 2.05807 0.00000 0.00000 0.00001 0.00001 2.05808 R10 2.65905 0.00000 0.00000 0.00004 0.00004 2.65909 R11 2.05813 0.00000 0.00000 -0.00001 -0.00001 2.05812 R12 2.61352 0.00000 0.00000 0.00006 0.00006 2.61357 R13 5.48535 0.00001 0.00000 -0.00029 -0.00029 5.48505 R14 2.04846 0.00001 0.00000 0.00000 0.00000 2.04845 R15 2.05472 0.00002 0.00000 -0.00001 -0.00001 2.05471 R16 4.79861 0.00001 0.00000 -0.00051 -0.00051 4.79810 R17 4.30186 0.00000 0.00000 -0.00220 -0.00220 4.29966 R18 4.79699 -0.00003 0.00000 -0.00217 -0.00217 4.79481 R19 4.58666 -0.00002 0.00000 -0.00192 -0.00192 4.58473 R20 5.21551 -0.00005 0.00000 -0.00331 -0.00331 5.21220 R21 2.04868 0.00000 0.00000 0.00002 0.00002 2.04871 R22 2.05271 0.00002 0.00000 0.00003 0.00003 2.05275 R23 2.61933 0.00001 0.00000 0.00001 0.00001 2.61935 R24 2.05289 -0.00001 0.00000 -0.00001 -0.00001 2.05287 R25 2.04893 -0.00001 0.00000 0.00000 0.00000 2.04893 A1 1.99782 0.00000 0.00000 0.00018 0.00018 1.99800 A2 2.10538 0.00001 0.00000 0.00024 0.00024 2.10562 A3 1.21876 -0.00001 0.00000 -0.00075 -0.00075 1.21801 A4 1.91103 0.00000 0.00000 -0.00085 -0.00085 1.91018 A5 2.09512 -0.00002 0.00000 0.00011 0.00011 2.09523 A6 1.59981 0.00002 0.00000 0.00002 0.00002 1.59982 A7 1.54645 0.00001 0.00000 -0.00025 -0.00025 1.54620 A8 1.78487 0.00001 0.00000 -0.00027 -0.00027 1.78460 A9 2.22403 0.00001 0.00000 -0.00042 -0.00042 2.22361 A10 1.63880 0.00001 0.00000 -0.00012 -0.00012 1.63867 A11 0.73993 0.00000 0.00000 -0.00016 -0.00016 0.73977 A12 2.07137 -0.00002 0.00000 -0.00007 -0.00007 2.07130 A13 2.12910 0.00002 0.00000 0.00018 0.00018 2.12929 A14 2.05790 0.00001 0.00000 0.00004 0.00004 2.05794 A15 2.05754 0.00001 0.00000 0.00018 0.00018 2.05771 A16 2.13053 -0.00002 0.00000 -0.00022 -0.00022 2.13032 A17 1.56591 -0.00002 0.00000 0.00028 0.00028 1.56619 A18 2.07093 0.00001 0.00000 -0.00006 -0.00006 2.07087 A19 2.11861 0.00002 0.00000 -0.00010 -0.00010 2.11850 A20 2.10629 -0.00001 0.00000 -0.00012 -0.00012 2.10617 A21 2.09380 0.00005 0.00000 0.00016 0.00016 2.09397 A22 1.64273 0.00001 0.00000 0.00069 0.00069 1.64343 A23 2.21992 0.00002 0.00000 0.00105 0.00105 2.22096 A24 1.99868 -0.00002 0.00000 -0.00011 -0.00011 1.99857 A25 1.90449 -0.00001 0.00000 0.00009 0.00009 1.90458 A26 1.21023 -0.00001 0.00000 0.00003 0.00003 1.21026 A27 1.54766 -0.00002 0.00000 -0.00067 -0.00067 1.54699 A28 1.61062 -0.00006 0.00000 -0.00101 -0.00101 1.60961 A29 0.73850 0.00000 0.00000 0.00017 0.00017 0.73868 A30 0.81161 0.00000 0.00000 0.00010 0.00010 0.81171 A31 0.77510 0.00002 0.00000 0.00029 0.00029 0.77538 A32 1.45368 0.00001 0.00000 0.00070 0.00070 1.45438 A33 2.06571 -0.00002 0.00000 -0.00014 -0.00014 2.06557 A34 1.57089 0.00002 0.00000 0.00038 0.00038 1.57126 A35 1.90281 0.00002 0.00000 0.00032 0.00032 1.90313 A36 0.70855 0.00001 0.00000 0.00042 0.00042 0.70897 A37 2.03580 0.00001 0.00000 0.00102 0.00102 2.03682 A38 1.30329 -0.00001 0.00000 -0.00009 -0.00009 1.30320 A39 1.72777 0.00001 0.00000 0.00010 0.00010 1.72788 A40 1.35353 0.00001 0.00000 0.00065 0.00065 1.35418 A41 1.41145 -0.00004 0.00000 -0.00041 -0.00041 1.41104 A42 2.29192 0.00003 0.00000 0.00067 0.00067 2.29259 A43 2.01088 -0.00002 0.00000 -0.00022 -0.00022 2.01067 A44 2.09614 -0.00001 0.00000 -0.00032 -0.00032 2.09581 A45 2.09383 0.00002 0.00000 0.00009 0.00009 2.09392 A46 1.90607 -0.00002 0.00000 -0.00034 -0.00034 1.90573 A47 0.71129 0.00000 0.00000 -0.00018 -0.00018 0.71112 A48 1.72457 -0.00001 0.00000 -0.00004 -0.00004 1.72453 A49 1.30568 -0.00001 0.00000 -0.00056 -0.00056 1.30512 A50 2.04456 0.00001 0.00000 -0.00036 -0.00036 2.04420 A51 2.29821 -0.00002 0.00000 -0.00047 -0.00047 2.29774 A52 1.40359 0.00001 0.00000 -0.00019 -0.00019 1.40339 A53 1.36200 0.00001 0.00000 -0.00024 -0.00024 1.36177 A54 2.09350 0.00000 0.00000 0.00025 0.00025 2.09375 A55 2.09499 -0.00002 0.00000 -0.00008 -0.00008 2.09490 A56 2.00895 0.00003 0.00000 0.00030 0.00030 2.00925 D1 -2.80395 0.00003 0.00000 0.00015 0.00015 -2.80381 D2 0.58020 0.00001 0.00000 -0.00063 -0.00063 0.57957 D3 -0.11699 0.00000 0.00000 0.00153 0.00153 -0.11546 D4 -3.01602 -0.00001 0.00000 0.00075 0.00075 -3.01527 D5 1.88610 0.00002 0.00000 0.00104 0.00104 1.88714 D6 -1.01293 0.00000 0.00000 0.00026 0.00026 -1.01267 D7 1.95993 0.00002 0.00000 0.00123 0.00123 1.96116 D8 -0.93910 0.00001 0.00000 0.00045 0.00045 -0.93865 D9 1.46501 0.00002 0.00000 0.00117 0.00117 1.46618 D10 -1.43403 0.00000 0.00000 0.00040 0.00040 -1.43363 D11 0.87109 -0.00001 0.00000 -0.00042 -0.00042 0.87066 D12 2.90212 0.00000 0.00000 0.00025 0.00025 2.90237 D13 -0.00167 0.00000 0.00000 0.00075 0.00075 -0.00092 D14 0.70438 -0.00001 0.00000 0.00013 0.00013 0.70451 D15 0.00130 -0.00001 0.00000 -0.00050 -0.00050 0.00080 D16 -2.90249 -0.00001 0.00000 0.00000 0.00000 -2.90249 D17 -2.19644 -0.00002 0.00000 -0.00063 -0.00063 -2.19707 D18 -0.57746 -0.00001 0.00000 -0.00064 -0.00064 -0.57810 D19 3.01741 -0.00004 0.00000 -0.00045 -0.00045 3.01696 D20 1.43184 -0.00002 0.00000 -0.00009 -0.00009 1.43175 D21 0.92855 -0.00001 0.00000 -0.00011 -0.00011 0.92844 D22 2.80369 0.00000 0.00000 -0.00017 -0.00017 2.80352 D23 0.11537 -0.00003 0.00000 0.00002 0.00002 0.11539 D24 -1.47020 -0.00001 0.00000 0.00038 0.00038 -1.46982 D25 -1.97348 -0.00001 0.00000 0.00036 0.00036 -1.97313 D26 -1.78378 0.00001 0.00000 0.00028 0.00028 -1.78350 D27 -2.79933 0.00001 0.00000 -0.00015 -0.00015 -2.79947 D28 2.10428 0.00000 0.00000 -0.00039 -0.00039 2.10389 D29 -2.17031 -0.00002 0.00000 -0.00027 -0.00027 -2.17058 D30 0.00415 0.00001 0.00000 0.00004 0.00004 0.00419 D31 2.35228 0.00000 0.00000 -0.00010 -0.00010 2.35218 D32 1.33673 0.00000 0.00000 -0.00053 -0.00053 1.33621 D33 -0.04285 -0.00001 0.00000 -0.00077 -0.00077 -0.04361 D34 1.96574 -0.00003 0.00000 -0.00065 -0.00065 1.96509 D35 -2.14298 0.00000 0.00000 -0.00034 -0.00034 -2.14332 D36 -0.36715 0.00000 0.00000 0.00021 0.00021 -0.36693 D37 -0.80553 0.00000 0.00000 0.00024 0.00024 -0.80529 D38 -0.32845 0.00001 0.00000 0.00047 0.00047 -0.32798 D39 -2.15789 0.00001 0.00000 0.00090 0.00090 -2.15699 D40 1.43773 -0.00001 0.00000 -0.00033 -0.00033 1.43739 D41 -0.00755 0.00000 0.00000 0.00022 0.00022 -0.00733 D42 -0.44593 -0.00001 0.00000 0.00024 0.00024 -0.44569 D43 0.03115 0.00001 0.00000 0.00048 0.00048 0.03163 D44 -1.79829 0.00001 0.00000 0.00090 0.00090 -1.79738 D45 1.79732 -0.00001 0.00000 -0.00033 -0.00033 1.79700 D46 0.43260 0.00000 0.00000 0.00039 0.00039 0.43299 D47 -0.00578 0.00000 0.00000 0.00041 0.00041 -0.00537 D48 0.47130 0.00001 0.00000 0.00064 0.00064 0.47194 D49 -1.35814 0.00001 0.00000 0.00107 0.00107 -1.35707 D50 2.23747 -0.00001 0.00000 -0.00016 -0.00016 2.23731 D51 -0.05294 0.00001 0.00000 0.00033 0.00033 -0.05261 D52 -0.49132 0.00001 0.00000 0.00035 0.00035 -0.49097 D53 -0.01424 0.00003 0.00000 0.00059 0.00059 -0.01365 D54 -1.84368 0.00003 0.00000 0.00102 0.00102 -1.84266 D55 1.75193 0.00001 0.00000 -0.00022 -0.00022 1.75172 D56 -1.80252 -0.00002 0.00000 -0.00084 -0.00084 -1.80336 D57 -2.24090 -0.00003 0.00000 -0.00082 -0.00082 -2.24172 D58 -1.76382 -0.00001 0.00000 -0.00059 -0.00059 -1.76440 D59 2.68993 -0.00001 0.00000 -0.00016 -0.00016 2.68977 D60 0.00236 -0.00003 0.00000 -0.00139 -0.00139 0.00097 D61 1.78398 0.00000 0.00000 0.00034 0.00034 1.78432 D62 1.34560 0.00000 0.00000 0.00036 0.00036 1.34597 D63 1.82268 0.00001 0.00000 0.00060 0.00060 1.82328 D64 -0.00676 0.00001 0.00000 0.00103 0.00103 -0.00573 D65 -2.69433 -0.00001 0.00000 -0.00021 -0.00021 -2.69454 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002154 0.001800 NO RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-4.319955D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004168 -0.034737 0.007152 2 1 0 -0.055409 -0.054510 1.089393 3 1 0 1.013312 -0.113296 -0.389993 4 6 0 -1.076209 -0.420630 -0.765553 5 1 0 -0.903423 -0.696616 -1.804825 6 6 0 -2.403712 -0.199199 -0.354801 7 1 0 -3.192758 -0.315538 -1.096444 8 6 0 -2.707666 0.416220 0.845899 9 1 0 -2.071540 0.281151 1.713162 10 1 0 -3.737812 0.675323 1.078066 11 1 0 -2.385873 2.764646 -0.064099 12 6 0 -1.643552 2.417333 0.645598 13 1 0 -1.852061 2.652535 1.685396 14 6 0 -0.338604 2.196366 0.233829 15 1 0 0.475192 2.263839 0.950282 16 1 0 -0.058445 2.371576 -0.798839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084059 0.000000 3 H 1.087321 1.825979 0.000000 4 C 1.383185 2.148697 2.145133 0.000000 5 H 2.131916 3.083492 2.452730 1.089087 0.000000 6 C 2.440481 2.760645 3.418285 1.407130 2.144962 7 H 3.393687 3.832620 4.269778 2.144834 2.426537 8 C 2.874180 2.704690 3.956450 2.441055 3.394118 9 H 2.705332 2.136947 3.754352 2.761740 3.833635 10 H 3.956446 3.754049 5.034908 3.418213 4.269314 11 H 3.681565 3.835264 4.465782 3.514717 4.148266 12 C 3.022456 2.971390 3.812539 3.219822 4.031010 13 H 3.671991 3.303221 4.490815 4.006674 4.929338 14 C 2.268633 2.424589 2.747975 2.896807 3.583918 15 H 2.528796 2.382358 2.781488 3.543628 4.272644 16 H 2.538481 3.074300 2.736861 2.972098 3.337634 6 7 8 9 10 6 C 0.000000 7 H 1.089110 0.000000 8 C 1.383044 2.131544 0.000000 9 H 2.148848 3.083350 1.083995 0.000000 10 H 2.144230 2.450996 1.087307 1.826248 0.000000 11 H 2.978121 3.347287 2.539045 3.070051 2.738166 12 C 2.902565 3.592121 2.275282 2.426136 2.758179 13 H 3.549523 4.283172 2.537306 2.381681 2.798978 14 C 3.217124 4.028086 3.025889 2.976498 3.818498 15 H 4.007229 4.929110 3.681735 3.316456 4.504344 16 H 3.508038 4.139211 3.680619 3.838304 4.465176 11 12 13 14 15 11 H 0.000000 12 C 1.084130 0.000000 13 H 1.832555 1.086267 0.000000 14 C 2.145463 1.386098 2.146087 0.000000 15 H 3.076600 2.146035 2.471352 1.086334 0.000000 16 H 2.472097 2.145007 3.076917 1.084246 1.831884 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 -0.438682 -1.437422 0.491576 2 1 0 -0.121109 -1.065531 1.459062 3 1 0 -0.378898 -2.517592 0.382370 4 6 0 -1.318891 -0.710046 -0.289037 5 1 0 -1.862553 -1.223705 -1.080678 6 6 0 -1.326266 0.697063 -0.290801 7 1 0 -1.875980 1.202793 -1.083400 8 6 0 -0.455114 1.436708 0.488193 9 1 0 -0.132904 1.071381 1.456574 10 1 0 -0.409476 2.517219 0.375721 11 1 0 1.470255 1.245070 -1.155881 12 6 0 1.575559 0.698978 -0.225272 13 1 0 2.073064 1.239843 0.574684 14 6 0 1.577212 -0.687113 -0.229469 15 1 0 2.080660 -1.231476 0.564465 16 1 0 1.474038 -1.227010 -1.164057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3403170 3.4586652 2.2558957 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9876314131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543894596 A.U. after 14 cycles Convg = 0.4311D-08 -V/T = 2.0103 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 0.000019309 0.000120015 -0.000019721 2 1 0.000013271 -0.000010715 0.000000557 3 1 -0.000019315 -0.000068646 -0.000012043 4 6 -0.000023140 0.000058024 -0.000000630 5 1 0.000010761 -0.000050137 0.000016344 6 6 0.000005042 0.000024169 -0.000028991 7 1 -0.000005153 -0.000036619 0.000016515 8 6 -0.000003692 -0.000069787 -0.000018699 9 1 0.000005012 0.000012436 0.000016284 10 1 0.000035521 0.000099489 0.000047560 11 1 0.000013228 0.000068463 0.000011677 12 6 -0.000003524 -0.000179146 -0.000093275 13 1 -0.000063290 -0.000023915 0.000001054 14 6 0.000063344 0.000101809 0.000038123 15 1 -0.000026787 -0.000037283 0.000014660 16 1 -0.000020589 -0.000008156 0.000010583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179146 RMS 0.000049753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046311 RMS 0.000013922 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00894 0.00381 0.00899 0.01914 0.02181 Eigenvalues --- 0.02336 0.02865 0.03382 0.04085 0.04225 Eigenvalues --- 0.04616 0.04916 0.05458 0.05520 0.05832 Eigenvalues --- 0.06141 0.07050 0.07559 0.09432 0.09725 Eigenvalues --- 0.12387 0.12685 0.12825 0.13191 0.14466 Eigenvalues --- 0.14811 0.15587 0.17646 0.28177 0.29685 Eigenvalues --- 0.29748 0.29979 0.30659 0.31462 0.32965 Eigenvalues --- 0.34054 0.36104 0.36887 0.37133 0.38599 Eigenvalues --- 0.45429 0.47426 Eigenvectors required to have negative eigenvalues: R4 R8 R17 R5 R20 1 0.38973 0.33003 0.31711 0.24988 0.22666 R6 R18 R13 R19 R7 1 0.19735 0.19235 0.17770 0.16930 0.15945 RFO step: Lambda0=5.744655897D-08 Lambda=-1.40429979D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088236 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04858 0.00000 0.00000 -0.00001 -0.00001 2.04857 R2 2.05474 -0.00001 0.00000 -0.00004 -0.00004 2.05470 R3 2.61384 0.00001 0.00000 -0.00025 -0.00025 2.61359 R4 4.28709 -0.00002 0.00000 0.00499 0.00499 4.29209 R5 4.77873 -0.00001 0.00000 0.00227 0.00228 4.78101 R6 4.79703 0.00000 0.00000 0.00375 0.00375 4.80078 R7 4.58181 -0.00001 0.00000 0.00205 0.00205 4.58385 R8 5.19292 0.00002 0.00000 0.00534 0.00534 5.19826 R9 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R10 2.65909 -0.00001 0.00000 0.00009 0.00009 2.65918 R11 2.05812 0.00000 0.00000 -0.00003 -0.00003 2.05809 R12 2.61357 0.00000 0.00000 0.00002 0.00002 2.61359 R13 5.48505 0.00000 0.00000 -0.00083 -0.00084 5.48422 R14 2.04845 0.00001 0.00000 0.00002 0.00002 2.04847 R15 2.05471 0.00002 0.00000 -0.00003 -0.00003 2.05468 R16 4.79810 0.00001 0.00000 0.00009 0.00009 4.79819 R17 4.29966 0.00000 0.00000 -0.00350 -0.00350 4.29616 R18 4.79481 -0.00002 0.00000 -0.00460 -0.00460 4.79021 R19 4.58473 -0.00001 0.00000 -0.00245 -0.00245 4.58228 R20 5.21220 -0.00004 0.00000 -0.00606 -0.00606 5.20614 R21 2.04871 0.00000 0.00000 0.00006 0.00006 2.04877 R22 2.05275 0.00001 0.00000 0.00004 0.00004 2.05278 R23 2.61935 -0.00001 0.00000 -0.00017 -0.00017 2.61918 R24 2.05287 -0.00001 0.00000 -0.00007 -0.00007 2.05281 R25 2.04893 -0.00001 0.00000 -0.00002 -0.00002 2.04891 A1 1.99800 0.00000 0.00000 0.00016 0.00016 1.99816 A2 2.10562 0.00001 0.00000 0.00032 0.00032 2.10594 A3 1.21801 0.00000 0.00000 -0.00142 -0.00142 1.21659 A4 1.91018 0.00000 0.00000 -0.00168 -0.00168 1.90850 A5 2.09523 -0.00002 0.00000 0.00015 0.00015 2.09537 A6 1.59982 0.00003 0.00000 0.00087 0.00087 1.60069 A7 1.54620 0.00002 0.00000 0.00050 0.00050 1.54670 A8 1.78460 0.00001 0.00000 -0.00064 -0.00064 1.78396 A9 2.22361 0.00001 0.00000 -0.00094 -0.00094 2.22267 A10 1.63867 0.00001 0.00000 -0.00023 -0.00023 1.63844 A11 0.73977 0.00000 0.00000 -0.00039 -0.00039 0.73938 A12 2.07130 -0.00002 0.00000 -0.00007 -0.00007 2.07123 A13 2.12929 0.00001 0.00000 0.00034 0.00034 2.12963 A14 2.05794 0.00001 0.00000 0.00011 0.00011 2.05806 A15 2.05771 0.00001 0.00000 0.00022 0.00022 2.05793 A16 2.13032 -0.00001 0.00000 -0.00040 -0.00040 2.12992 A17 1.56619 -0.00002 0.00000 0.00058 0.00058 1.56677 A18 2.07087 0.00001 0.00000 0.00011 0.00011 2.07098 A19 2.11850 0.00002 0.00000 -0.00012 -0.00012 2.11838 A20 2.10617 -0.00001 0.00000 -0.00023 -0.00023 2.10594 A21 2.09397 0.00004 0.00000 0.00056 0.00056 2.09453 A22 1.64343 0.00000 0.00000 0.00090 0.00090 1.64433 A23 2.22096 0.00001 0.00000 0.00165 0.00165 2.22261 A24 1.99857 -0.00002 0.00000 -0.00030 -0.00030 1.99827 A25 1.90458 -0.00001 0.00000 0.00039 0.00039 1.90497 A26 1.21026 0.00000 0.00000 0.00042 0.00042 1.21069 A27 1.54699 -0.00002 0.00000 -0.00137 -0.00137 1.54562 A28 1.60961 -0.00005 0.00000 -0.00228 -0.00228 1.60734 A29 0.73868 0.00000 0.00000 0.00025 0.00025 0.73892 A30 0.81171 0.00000 0.00000 0.00016 0.00016 0.81187 A31 0.77538 0.00001 0.00000 0.00059 0.00059 0.77598 A32 1.45438 0.00001 0.00000 0.00144 0.00144 1.45582 A33 2.06557 -0.00002 0.00000 -0.00076 -0.00076 2.06481 A34 1.57126 0.00002 0.00000 0.00086 0.00086 1.57213 A35 1.90313 0.00002 0.00000 0.00062 0.00062 1.90374 A36 0.70897 0.00000 0.00000 0.00070 0.00070 0.70966 A37 2.03682 0.00001 0.00000 0.00208 0.00208 2.03890 A38 1.30320 -0.00001 0.00000 -0.00055 -0.00055 1.30265 A39 1.72788 0.00001 0.00000 0.00006 0.00006 1.72794 A40 1.35418 0.00001 0.00000 0.00151 0.00151 1.35569 A41 1.41104 -0.00003 0.00000 -0.00145 -0.00146 1.40958 A42 2.29259 0.00003 0.00000 0.00132 0.00132 2.29391 A43 2.01067 -0.00002 0.00000 -0.00055 -0.00055 2.01012 A44 2.09581 0.00000 0.00000 -0.00041 -0.00041 2.09540 A45 2.09392 0.00001 0.00000 0.00024 0.00024 2.09417 A46 1.90573 -0.00002 0.00000 -0.00073 -0.00073 1.90501 A47 0.71112 -0.00001 0.00000 -0.00065 -0.00065 0.71047 A48 1.72453 -0.00001 0.00000 -0.00013 -0.00013 1.72440 A49 1.30512 -0.00001 0.00000 -0.00132 -0.00132 1.30380 A50 2.04420 0.00001 0.00000 -0.00075 -0.00075 2.04345 A51 2.29774 -0.00003 0.00000 -0.00124 -0.00124 2.29651 A52 1.40339 0.00002 0.00000 -0.00060 -0.00060 1.40279 A53 1.36177 0.00001 0.00000 -0.00027 -0.00027 1.36150 A54 2.09375 0.00000 0.00000 0.00062 0.00062 2.09436 A55 2.09490 -0.00001 0.00000 -0.00004 -0.00004 2.09487 A56 2.00925 0.00001 0.00000 0.00046 0.00045 2.00970 D1 -2.80381 0.00003 0.00000 0.00052 0.00052 -2.80329 D2 0.57957 0.00001 0.00000 -0.00134 -0.00134 0.57823 D3 -0.11546 -0.00002 0.00000 0.00215 0.00215 -0.11331 D4 -3.01527 -0.00003 0.00000 0.00029 0.00029 -3.01498 D5 1.88714 0.00001 0.00000 0.00233 0.00233 1.88947 D6 -1.01267 0.00000 0.00000 0.00047 0.00047 -1.01220 D7 1.96116 0.00002 0.00000 0.00276 0.00276 1.96391 D8 -0.93865 0.00001 0.00000 0.00090 0.00090 -0.93775 D9 1.46618 0.00001 0.00000 0.00261 0.00261 1.46879 D10 -1.43363 0.00000 0.00000 0.00075 0.00075 -1.43288 D11 0.87066 -0.00001 0.00000 -0.00096 -0.00096 0.86970 D12 2.90237 0.00000 0.00000 0.00074 0.00074 2.90312 D13 -0.00092 0.00000 0.00000 0.00107 0.00107 0.00016 D14 0.70451 -0.00001 0.00000 0.00043 0.00043 0.70493 D15 0.00080 -0.00001 0.00000 -0.00108 -0.00108 -0.00028 D16 -2.90249 -0.00001 0.00000 -0.00075 -0.00075 -2.90324 D17 -2.19707 -0.00002 0.00000 -0.00139 -0.00139 -2.19846 D18 -0.57810 0.00000 0.00000 -0.00080 -0.00080 -0.57890 D19 3.01696 -0.00003 0.00000 -0.00080 -0.00080 3.01616 D20 1.43175 -0.00001 0.00000 0.00021 0.00021 1.43196 D21 0.92844 0.00000 0.00000 0.00051 0.00051 0.92895 D22 2.80352 -0.00001 0.00000 -0.00048 -0.00048 2.80304 D23 0.11539 -0.00003 0.00000 -0.00048 -0.00048 0.11491 D24 -1.46982 -0.00002 0.00000 0.00053 0.00053 -1.46928 D25 -1.97313 -0.00001 0.00000 0.00083 0.00083 -1.97229 D26 -1.78350 0.00001 0.00000 0.00073 0.00073 -1.78277 D27 -2.79947 0.00001 0.00000 0.00006 0.00006 -2.79941 D28 2.10389 0.00000 0.00000 -0.00069 -0.00068 2.10321 D29 -2.17058 -0.00002 0.00000 -0.00063 -0.00063 -2.17121 D30 0.00419 0.00001 0.00000 -0.00006 -0.00006 0.00413 D31 2.35218 0.00001 0.00000 0.00008 0.00008 2.35227 D32 1.33621 0.00001 0.00000 -0.00058 -0.00058 1.33562 D33 -0.04361 0.00000 0.00000 -0.00133 -0.00133 -0.04494 D34 1.96509 -0.00002 0.00000 -0.00127 -0.00127 1.96382 D35 -2.14332 0.00000 0.00000 -0.00070 -0.00070 -2.14402 D36 -0.36693 0.00000 0.00000 0.00053 0.00053 -0.36640 D37 -0.80529 0.00000 0.00000 0.00064 0.00064 -0.80465 D38 -0.32798 0.00001 0.00000 0.00090 0.00090 -0.32708 D39 -2.15699 0.00001 0.00000 0.00221 0.00221 -2.15477 D40 1.43739 0.00000 0.00000 -0.00050 -0.00050 1.43689 D41 -0.00733 0.00000 0.00000 0.00075 0.00075 -0.00658 D42 -0.44569 0.00000 0.00000 0.00085 0.00085 -0.44483 D43 0.03163 0.00001 0.00000 0.00112 0.00112 0.03274 D44 -1.79738 0.00001 0.00000 0.00243 0.00243 -1.79495 D45 1.79700 0.00000 0.00000 -0.00028 -0.00028 1.79672 D46 0.43299 0.00000 0.00000 0.00088 0.00088 0.43386 D47 -0.00537 0.00000 0.00000 0.00098 0.00098 -0.00439 D48 0.47194 0.00001 0.00000 0.00125 0.00125 0.47319 D49 -1.35707 0.00001 0.00000 0.00256 0.00256 -1.35451 D50 2.23731 0.00000 0.00000 -0.00015 -0.00015 2.23716 D51 -0.05261 0.00001 0.00000 0.00122 0.00122 -0.05139 D52 -0.49097 0.00001 0.00000 0.00132 0.00132 -0.48965 D53 -0.01365 0.00002 0.00000 0.00158 0.00158 -0.01207 D54 -1.84266 0.00002 0.00000 0.00290 0.00290 -1.83976 D55 1.75172 0.00001 0.00000 0.00019 0.00019 1.75190 D56 -1.80336 -0.00002 0.00000 -0.00167 -0.00167 -1.80503 D57 -2.24172 -0.00002 0.00000 -0.00157 -0.00157 -2.24328 D58 -1.76440 -0.00001 0.00000 -0.00130 -0.00130 -1.76571 D59 2.68977 -0.00001 0.00000 0.00001 0.00001 2.68978 D60 0.00097 -0.00002 0.00000 -0.00270 -0.00270 -0.00174 D61 1.78432 0.00000 0.00000 0.00029 0.00029 1.78461 D62 1.34597 0.00000 0.00000 0.00039 0.00039 1.34636 D63 1.82328 0.00001 0.00000 0.00066 0.00066 1.82394 D64 -0.00573 0.00001 0.00000 0.00197 0.00197 -0.00376 D65 -2.69454 0.00000 0.00000 -0.00074 -0.00074 -2.69528 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003924 0.001800 NO RMS Displacement 0.000882 0.001200 YES Predicted change in Energy=-6.734532D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004595 -0.035975 0.006646 2 1 0 -0.054728 -0.054786 1.088913 3 1 0 1.013587 -0.114588 -0.390817 4 6 0 -1.076126 -0.421037 -0.765756 5 1 0 -0.903493 -0.698437 -1.804679 6 6 0 -2.403590 -0.199282 -0.354881 7 1 0 -3.192907 -0.315741 -1.096193 8 6 0 -2.706758 0.417022 0.845576 9 1 0 -2.070429 0.281664 1.712657 10 1 0 -3.736431 0.677399 1.078344 11 1 0 -2.386016 2.765687 -0.064305 12 6 0 -1.644474 2.417032 0.645599 13 1 0 -1.854075 2.651589 1.685343 14 6 0 -0.339158 2.197542 0.234512 15 1 0 0.474386 2.263537 0.951336 16 1 0 -0.058774 2.372837 -0.798071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084056 0.000000 3 H 1.087300 1.826055 0.000000 4 C 1.383053 2.148765 2.145086 0.000000 5 H 2.131754 3.083434 2.452566 1.089088 0.000000 6 C 2.440640 2.760901 3.418416 1.407180 2.145078 7 H 3.393898 3.832878 4.269967 2.145003 2.426896 8 C 2.874099 2.704640 3.956292 2.440839 3.394093 9 H 2.705013 2.136657 3.754035 2.761333 3.833275 10 H 3.956351 3.753817 5.034715 3.418258 4.269694 11 H 3.683662 3.836650 4.467650 3.516113 4.150534 12 C 3.024059 2.972155 3.814256 3.220183 4.032253 13 H 3.673646 3.304215 4.492845 4.006759 4.930166 14 C 2.271274 2.425671 2.750800 2.898381 3.586568 15 H 2.530000 2.381913 2.783449 3.543928 4.274045 16 H 2.540464 3.074749 2.739178 2.973513 3.340589 6 7 8 9 10 6 C 0.000000 7 H 1.089095 0.000000 8 C 1.383054 2.131607 0.000000 9 H 2.148725 3.083260 1.084005 0.000000 10 H 2.144567 2.451603 1.087292 1.826068 0.000000 11 H 2.979225 3.348293 2.539092 3.070433 2.736825 12 C 2.902123 3.591592 2.273429 2.424840 2.754973 13 H 3.548513 4.281876 2.534870 2.379936 2.794484 14 C 3.217767 4.028803 3.024762 2.975365 3.816327 15 H 4.006797 4.928903 3.679739 3.314138 4.501438 16 H 3.508614 4.140062 3.679485 3.837123 4.463250 11 12 13 14 15 11 H 0.000000 12 C 1.084162 0.000000 13 H 1.832280 1.086287 0.000000 14 C 2.145160 1.386008 2.146169 0.000000 15 H 3.076618 2.146300 2.472060 1.086299 0.000000 16 H 2.471599 2.144896 3.077037 1.084238 1.832111 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 -0.445769 -1.436520 0.491158 2 1 0 -0.125753 -1.066388 1.458509 3 1 0 -0.390614 -2.516844 0.381243 4 6 0 -1.322187 -0.704688 -0.289321 5 1 0 -1.869144 -1.215782 -1.080356 6 6 0 -1.323431 0.702490 -0.290551 7 1 0 -1.871107 1.211113 -1.082688 8 6 0 -0.448346 1.437577 0.488367 9 1 0 -0.127942 1.070268 1.456609 10 1 0 -0.396786 2.517865 0.376467 11 1 0 1.476262 1.239719 -1.155932 12 6 0 1.577937 0.693424 -0.225001 13 1 0 2.076752 1.232845 0.575141 14 6 0 1.575553 -0.692574 -0.229597 15 1 0 2.075443 -1.239193 0.564985 16 1 0 1.470352 -1.231858 -1.164304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406474 3.4576441 2.2554375 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9792154688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543895604 A.U. after 9 cycles Convg = 0.4051D-08 -V/T = 2.0103 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 0.000017658 0.000144455 -0.000030161 2 1 0.000003304 0.000013391 -0.000008831 3 1 -0.000013140 -0.000080330 -0.000014675 4 6 -0.000002675 -0.000053045 0.000010684 5 1 -0.000001022 0.000000299 -0.000000262 6 6 -0.000008717 0.000070849 0.000000331 7 1 0.000004495 -0.000024613 -0.000000557 8 6 -0.000018276 -0.000067683 0.000015563 9 1 0.000003725 0.000004786 0.000012602 10 1 0.000001236 0.000033047 0.000019945 11 1 -0.000004404 0.000008234 -0.000003934 12 6 0.000019430 -0.000062631 -0.000075845 13 1 -0.000015007 -0.000015203 0.000002516 14 6 0.000030627 0.000059026 0.000036438 15 1 -0.000024720 -0.000016981 0.000016199 16 1 0.000007483 -0.000013601 0.000019988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144455 RMS 0.000036191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035957 RMS 0.000009978 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01012 0.00345 0.00900 0.01899 0.02019 Eigenvalues --- 0.02293 0.02850 0.03375 0.04040 0.04217 Eigenvalues --- 0.04459 0.04885 0.05412 0.05481 0.05740 Eigenvalues --- 0.06130 0.06904 0.07529 0.09441 0.09570 Eigenvalues --- 0.12276 0.12660 0.12822 0.13119 0.14468 Eigenvalues --- 0.14818 0.15582 0.17630 0.28165 0.29689 Eigenvalues --- 0.29753 0.29974 0.30651 0.31460 0.32967 Eigenvalues --- 0.34042 0.36104 0.36886 0.37130 0.38587 Eigenvalues --- 0.45423 0.47428 Eigenvectors required to have negative eigenvalues: R4 R8 R17 R5 R20 1 0.40722 0.32266 0.29722 0.26448 0.22619 R6 R18 R13 D2 R7 1 0.21168 0.18607 0.16534 -0.16106 0.15722 RFO step: Lambda0=6.921402824D-09 Lambda=-3.09099270D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029537 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04857 0.00000 0.00000 -0.00001 -0.00001 2.04856 R2 2.05470 -0.00001 0.00000 0.00000 0.00000 2.05470 R3 2.61359 0.00002 0.00000 -0.00004 -0.00004 2.61355 R4 4.29209 -0.00002 0.00000 0.00117 0.00117 4.29326 R5 4.78101 0.00000 0.00000 0.00049 0.00049 4.78150 R6 4.80078 -0.00002 0.00000 0.00070 0.00070 4.80148 R7 4.58385 -0.00002 0.00000 0.00029 0.00029 4.58415 R8 5.19826 0.00002 0.00000 0.00212 0.00212 5.20038 R9 2.05808 0.00000 0.00000 0.00000 0.00000 2.05808 R10 2.65918 0.00000 0.00000 0.00005 0.00005 2.65923 R11 2.05809 0.00000 0.00000 0.00000 0.00000 2.05809 R12 2.61359 -0.00001 0.00000 -0.00004 -0.00004 2.61355 R13 5.48422 -0.00001 0.00000 -0.00055 -0.00055 5.48367 R14 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R15 2.05468 0.00001 0.00000 0.00000 0.00000 2.05468 R16 4.79819 0.00000 0.00000 0.00030 0.00030 4.79848 R17 4.29616 0.00001 0.00000 -0.00070 -0.00070 4.29545 R18 4.79021 -0.00001 0.00000 -0.00138 -0.00138 4.78883 R19 4.58228 0.00000 0.00000 -0.00054 -0.00054 4.58175 R20 5.20614 0.00000 0.00000 -0.00164 -0.00164 5.20451 R21 2.04877 0.00001 0.00000 0.00002 0.00002 2.04879 R22 2.05278 0.00001 0.00000 0.00001 0.00001 2.05280 R23 2.61918 -0.00001 0.00000 -0.00007 -0.00007 2.61910 R24 2.05281 -0.00001 0.00000 -0.00003 -0.00003 2.05278 R25 2.04891 -0.00001 0.00000 -0.00002 -0.00002 2.04889 A1 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A2 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10593 A3 1.21659 -0.00001 0.00000 -0.00054 -0.00054 1.21605 A4 1.90850 0.00000 0.00000 -0.00051 -0.00051 1.90800 A5 2.09537 -0.00002 0.00000 -0.00008 -0.00008 2.09530 A6 1.60069 0.00004 0.00000 0.00078 0.00078 1.60148 A7 1.54670 0.00002 0.00000 0.00051 0.00051 1.54722 A8 1.78396 0.00001 0.00000 -0.00006 -0.00006 1.78390 A9 2.22267 0.00001 0.00000 -0.00016 -0.00016 2.22252 A10 1.63844 0.00002 0.00000 0.00019 0.00019 1.63863 A11 0.73938 0.00000 0.00000 -0.00008 -0.00008 0.73930 A12 2.07123 0.00000 0.00000 -0.00003 -0.00003 2.07120 A13 2.12963 0.00000 0.00000 0.00012 0.00012 2.12975 A14 2.05806 0.00000 0.00000 0.00000 0.00000 2.05806 A15 2.05793 0.00000 0.00000 0.00001 0.00001 2.05794 A16 2.12992 0.00000 0.00000 -0.00004 -0.00004 2.12988 A17 1.56677 -0.00001 0.00000 0.00013 0.00013 1.56690 A18 2.07098 0.00001 0.00000 0.00008 0.00008 2.07106 A19 2.11838 0.00001 0.00000 0.00008 0.00008 2.11846 A20 2.10594 0.00000 0.00000 0.00002 0.00002 2.10596 A21 2.09453 0.00001 0.00000 0.00023 0.00023 2.09476 A22 1.64433 -0.00001 0.00000 -0.00001 -0.00001 1.64431 A23 2.22261 -0.00001 0.00000 0.00022 0.00022 2.22283 A24 1.99827 0.00000 0.00000 -0.00004 -0.00004 1.99823 A25 1.90497 0.00000 0.00000 0.00004 0.00004 1.90501 A26 1.21069 0.00000 0.00000 0.00008 0.00008 1.21076 A27 1.54562 -0.00001 0.00000 -0.00049 -0.00049 1.54514 A28 1.60734 -0.00001 0.00000 -0.00076 -0.00076 1.60658 A29 0.73892 0.00000 0.00000 0.00005 0.00005 0.73897 A30 0.81187 0.00000 0.00000 0.00009 0.00009 0.81196 A31 0.77598 0.00000 0.00000 0.00020 0.00020 0.77618 A32 1.45582 -0.00001 0.00000 0.00036 0.00036 1.45618 A33 2.06481 -0.00001 0.00000 -0.00034 -0.00034 2.06447 A34 1.57213 0.00002 0.00000 0.00042 0.00042 1.57255 A35 1.90374 0.00002 0.00000 0.00032 0.00032 1.90406 A36 0.70966 0.00000 0.00000 0.00019 0.00019 0.70986 A37 2.03890 0.00000 0.00000 0.00058 0.00058 2.03947 A38 1.30265 -0.00001 0.00000 -0.00030 -0.00030 1.30235 A39 1.72794 0.00001 0.00000 0.00009 0.00009 1.72803 A40 1.35569 0.00000 0.00000 0.00042 0.00042 1.35611 A41 1.40958 -0.00002 0.00000 -0.00059 -0.00059 1.40899 A42 2.29391 0.00002 0.00000 0.00053 0.00053 2.29444 A43 2.01012 0.00000 0.00000 -0.00018 -0.00018 2.00994 A44 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A45 2.09417 0.00000 0.00000 -0.00001 -0.00001 2.09415 A46 1.90501 -0.00002 0.00000 -0.00029 -0.00029 1.90472 A47 0.71047 0.00000 0.00000 -0.00025 -0.00025 0.71022 A48 1.72440 -0.00001 0.00000 -0.00005 -0.00005 1.72436 A49 1.30380 0.00000 0.00000 -0.00045 -0.00045 1.30335 A50 2.04345 0.00000 0.00000 -0.00029 -0.00029 2.04316 A51 2.29651 -0.00002 0.00000 -0.00054 -0.00054 2.29597 A52 1.40279 0.00002 0.00000 -0.00002 -0.00002 1.40277 A53 1.36150 0.00000 0.00000 -0.00016 -0.00016 1.36134 A54 2.09436 -0.00001 0.00000 0.00011 0.00011 2.09448 A55 2.09487 0.00002 0.00000 0.00012 0.00012 2.09499 A56 2.00970 0.00000 0.00000 0.00011 0.00011 2.00981 D1 -2.80329 0.00001 0.00000 0.00023 0.00023 -2.80305 D2 0.57823 0.00001 0.00000 -0.00024 -0.00024 0.57799 D3 -0.11331 -0.00003 0.00000 0.00002 0.00002 -0.11329 D4 -3.01498 -0.00003 0.00000 -0.00045 -0.00045 -3.01543 D5 1.88947 0.00000 0.00000 0.00074 0.00074 1.89021 D6 -1.01220 0.00000 0.00000 0.00027 0.00027 -1.01193 D7 1.96391 0.00001 0.00000 0.00106 0.00106 1.96498 D8 -0.93775 0.00001 0.00000 0.00059 0.00059 -0.93716 D9 1.46879 0.00000 0.00000 0.00072 0.00072 1.46952 D10 -1.43288 0.00000 0.00000 0.00025 0.00025 -1.43263 D11 0.86970 -0.00001 0.00000 -0.00057 -0.00057 0.86914 D12 2.90312 0.00000 0.00000 0.00022 0.00022 2.90333 D13 0.00016 -0.00001 0.00000 -0.00001 -0.00001 0.00015 D14 0.70493 -0.00001 0.00000 0.00003 0.00003 0.70496 D15 -0.00028 0.00000 0.00000 -0.00025 -0.00025 -0.00053 D16 -2.90324 -0.00001 0.00000 -0.00047 -0.00047 -2.90371 D17 -2.19846 -0.00001 0.00000 -0.00043 -0.00043 -2.19890 D18 -0.57890 0.00001 0.00000 0.00010 0.00010 -0.57880 D19 3.01616 -0.00001 0.00000 -0.00042 -0.00042 3.01574 D20 1.43196 0.00000 0.00000 0.00014 0.00014 1.43210 D21 0.92895 0.00000 0.00000 0.00033 0.00033 0.92929 D22 2.80304 0.00000 0.00000 -0.00012 -0.00012 2.80292 D23 0.11491 -0.00002 0.00000 -0.00063 -0.00063 0.11428 D24 -1.46928 -0.00001 0.00000 -0.00008 -0.00008 -1.46936 D25 -1.97229 -0.00001 0.00000 0.00012 0.00012 -1.97217 D26 -1.78277 0.00000 0.00000 0.00016 0.00016 -1.78261 D27 -2.79941 0.00000 0.00000 0.00002 0.00002 -2.79939 D28 2.10321 0.00000 0.00000 -0.00022 -0.00022 2.10298 D29 -2.17121 -0.00001 0.00000 -0.00028 -0.00028 -2.17149 D30 0.00413 0.00000 0.00000 -0.00014 -0.00014 0.00399 D31 2.35227 0.00001 0.00000 0.00002 0.00002 2.35229 D32 1.33562 0.00001 0.00000 -0.00011 -0.00011 1.33551 D33 -0.04494 0.00000 0.00000 -0.00036 -0.00036 -0.04530 D34 1.96382 0.00000 0.00000 -0.00042 -0.00041 1.96341 D35 -2.14402 0.00001 0.00000 -0.00028 -0.00028 -2.14430 D36 -0.36640 0.00000 0.00000 0.00032 0.00032 -0.36609 D37 -0.80465 0.00000 0.00000 0.00029 0.00029 -0.80437 D38 -0.32708 0.00001 0.00000 0.00048 0.00048 -0.32660 D39 -2.15477 0.00001 0.00000 0.00083 0.00083 -2.15394 D40 1.43689 0.00000 0.00000 -0.00006 -0.00006 1.43684 D41 -0.00658 0.00000 0.00000 0.00049 0.00049 -0.00609 D42 -0.44483 0.00000 0.00000 0.00047 0.00047 -0.44437 D43 0.03274 0.00001 0.00000 0.00065 0.00065 0.03340 D44 -1.79495 0.00001 0.00000 0.00101 0.00101 -1.79394 D45 1.79672 0.00000 0.00000 0.00012 0.00012 1.79683 D46 0.43386 0.00000 0.00000 0.00049 0.00049 0.43435 D47 -0.00439 0.00000 0.00000 0.00046 0.00046 -0.00393 D48 0.47319 0.00001 0.00000 0.00065 0.00065 0.47384 D49 -1.35451 0.00001 0.00000 0.00100 0.00100 -1.35350 D50 2.23716 0.00000 0.00000 0.00011 0.00011 2.23727 D51 -0.05139 0.00001 0.00000 0.00069 0.00069 -0.05070 D52 -0.48965 0.00001 0.00000 0.00066 0.00066 -0.48898 D53 -0.01207 0.00001 0.00000 0.00085 0.00085 -0.01122 D54 -1.83976 0.00001 0.00000 0.00120 0.00120 -1.83856 D55 1.75190 0.00001 0.00000 0.00031 0.00031 1.75222 D56 -1.80503 0.00000 0.00000 -0.00035 -0.00035 -1.80538 D57 -2.24328 -0.00001 0.00000 -0.00038 -0.00038 -2.24366 D58 -1.76571 0.00000 0.00000 -0.00019 -0.00019 -1.76590 D59 2.68978 0.00000 0.00000 0.00016 0.00016 2.68995 D60 -0.00174 0.00000 0.00000 -0.00073 -0.00073 -0.00246 D61 1.78461 0.00000 0.00000 0.00019 0.00019 1.78480 D62 1.34636 0.00000 0.00000 0.00016 0.00016 1.34652 D63 1.82394 0.00001 0.00000 0.00035 0.00035 1.82429 D64 -0.00376 0.00001 0.00000 0.00071 0.00071 -0.00305 D65 -2.69528 0.00000 0.00000 -0.00018 -0.00018 -2.69546 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001263 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.510908D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0841 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2713 -DE/DX = 0.0 ! ! R5 R(1,15) 2.53 -DE/DX = 0.0 ! ! R6 R(1,16) 2.5405 -DE/DX = 0.0 ! ! R7 R(2,14) 2.4257 -DE/DX = 0.0 ! ! R8 R(3,14) 2.7508 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0891 -DE/DX = 0.0 ! ! R10 R(4,6) 1.4072 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R12 R(6,8) 1.3831 -DE/DX = 0.0 ! ! R13 R(6,12) 2.9021 -DE/DX = 0.0 ! ! R14 R(8,9) 1.084 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R16 R(8,11) 2.5391 -DE/DX = 0.0 ! ! R17 R(8,12) 2.2734 -DE/DX = 0.0 ! ! R18 R(8,13) 2.5349 -DE/DX = 0.0 ! ! R19 R(9,12) 2.4248 -DE/DX = 0.0 ! ! R20 R(10,12) 2.755 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0842 -DE/DX = 0.0 ! ! R22 R(12,13) 1.0863 -DE/DX = 0.0 ! ! R23 R(12,14) 1.386 -DE/DX = 0.0 ! ! R24 R(14,15) 1.0863 -DE/DX = 0.0 ! ! R25 R(14,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4862 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6614 -DE/DX = 0.0 ! ! A3 A(2,1,15) 69.7054 -DE/DX = 0.0 ! ! A4 A(2,1,16) 109.3492 -DE/DX = 0.0 ! ! A5 A(3,1,4) 120.0559 -DE/DX = 0.0 ! ! A6 A(3,1,15) 91.7131 -DE/DX = 0.0 ! ! A7 A(3,1,16) 88.6196 -DE/DX = 0.0 ! ! A8 A(4,1,14) 102.2133 -DE/DX = 0.0 ! ! A9 A(4,1,15) 127.3498 -DE/DX = 0.0 ! ! A10 A(4,1,16) 93.8757 -DE/DX = 0.0 ! ! A11 A(15,1,16) 42.3632 -DE/DX = 0.0 ! ! A12 A(1,4,5) 118.6727 -DE/DX = 0.0 ! ! A13 A(1,4,6) 122.0186 -DE/DX = 0.0 ! ! A14 A(5,4,6) 117.9179 -DE/DX = 0.0 ! ! A15 A(4,6,7) 117.9106 -DE/DX = 0.0 ! ! A16 A(4,6,8) 122.0354 -DE/DX = 0.0 ! ! A17 A(4,6,12) 89.7693 -DE/DX = 0.0 ! ! A18 A(7,6,8) 118.6584 -DE/DX = 0.0 ! ! A19 A(7,6,12) 121.3744 -DE/DX = 0.0 ! ! A20 A(6,8,9) 120.6615 -DE/DX = 0.0 ! ! A21 A(6,8,10) 120.0076 -DE/DX = 0.0 ! ! A22 A(6,8,11) 94.2129 -DE/DX = 0.0 ! ! A23 A(6,8,13) 127.3464 -DE/DX = 0.0 ! ! A24 A(9,8,10) 114.4923 -DE/DX = 0.0 ! ! A25 A(9,8,11) 109.1467 -DE/DX = 0.0 ! ! A26 A(9,8,13) 69.3672 -DE/DX = 0.0 ! ! A27 A(10,8,11) 88.5577 -DE/DX = 0.0 ! ! A28 A(10,8,13) 92.0935 -DE/DX = 0.0 ! ! A29 A(11,8,13) 42.3372 -DE/DX = 0.0 ! ! A30 A(6,12,9) 46.5169 -DE/DX = 0.0 ! ! A31 A(6,12,10) 44.4603 -DE/DX = 0.0 ! ! A32 A(6,12,11) 83.4122 -DE/DX = 0.0 ! ! A33 A(6,12,13) 118.3046 -DE/DX = 0.0 ! ! A34 A(6,12,14) 90.0762 -DE/DX = 0.0 ! ! A35 A(8,12,14) 109.0765 -DE/DX = 0.0 ! ! A36 A(9,12,10) 40.6607 -DE/DX = 0.0 ! ! A37 A(9,12,11) 116.8203 -DE/DX = 0.0 ! ! A38 A(9,12,13) 74.6363 -DE/DX = 0.0 ! ! A39 A(9,12,14) 99.0037 -DE/DX = 0.0 ! ! A40 A(10,12,11) 77.6755 -DE/DX = 0.0 ! ! A41 A(10,12,13) 80.7631 -DE/DX = 0.0 ! ! A42 A(10,12,14) 131.4313 -DE/DX = 0.0 ! ! A43 A(11,12,13) 115.1713 -DE/DX = 0.0 ! ! A44 A(11,12,14) 120.0578 -DE/DX = 0.0 ! ! A45 A(13,12,14) 119.9869 -DE/DX = 0.0 ! ! A46 A(1,14,12) 109.1488 -DE/DX = 0.0 ! ! A47 A(2,14,3) 40.7069 -DE/DX = 0.0 ! ! A48 A(2,14,12) 98.8011 -DE/DX = 0.0 ! ! A49 A(2,14,15) 74.7022 -DE/DX = 0.0 ! ! A50 A(2,14,16) 117.0811 -DE/DX = 0.0 ! ! A51 A(3,14,12) 131.5801 -DE/DX = 0.0 ! ! A52 A(3,14,15) 80.3739 -DE/DX = 0.0 ! ! A53 A(3,14,16) 78.0081 -DE/DX = 0.0 ! ! A54 A(12,14,15) 119.9983 -DE/DX = 0.0 ! ! A55 A(12,14,16) 120.027 -DE/DX = 0.0 ! ! A56 A(15,14,16) 115.1474 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -160.6165 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.1301 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -6.4922 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -172.7457 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 108.2586 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -57.9948 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) 112.524 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) -53.7294 -DE/DX = 0.0 ! ! D9 D(16,1,4,5) 84.1556 -DE/DX = 0.0 ! ! D10 D(16,1,4,6) -82.0979 -DE/DX = 0.0 ! ! D11 D(4,1,14,12) 49.8303 -DE/DX = 0.0 ! ! D12 D(1,4,6,7) 166.3364 -DE/DX = 0.0 ! ! D13 D(1,4,6,8) 0.009 -DE/DX = 0.0 ! ! D14 D(1,4,6,12) 40.3897 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0161 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -166.3435 -DE/DX = 0.0 ! ! D17 D(5,4,6,12) -125.9627 -DE/DX = 0.0 ! ! D18 D(4,6,8,9) -33.1684 -DE/DX = 0.0 ! ! D19 D(4,6,8,10) 172.8131 -DE/DX = 0.0 ! ! D20 D(4,6,8,11) 82.0455 -DE/DX = 0.0 ! ! D21 D(4,6,8,13) 53.225 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) 160.6024 -DE/DX = 0.0 ! ! D23 D(7,6,8,10) 6.5839 -DE/DX = 0.0 ! ! D24 D(7,6,8,11) -84.1837 -DE/DX = 0.0 ! ! D25 D(7,6,8,13) -113.0042 -DE/DX = 0.0 ! ! D26 D(4,6,12,9) -102.1453 -DE/DX = 0.0 ! ! D27 D(4,6,12,10) -160.3945 -DE/DX = 0.0 ! ! D28 D(4,6,12,11) 120.505 -DE/DX = 0.0 ! ! D29 D(4,6,12,13) -124.4014 -DE/DX = 0.0 ! ! D30 D(4,6,12,14) 0.2366 -DE/DX = 0.0 ! ! D31 D(7,6,12,9) 134.7749 -DE/DX = 0.0 ! ! D32 D(7,6,12,10) 76.5256 -DE/DX = 0.0 ! ! D33 D(7,6,12,11) -2.5749 -DE/DX = 0.0 ! ! D34 D(7,6,12,13) 112.5188 -DE/DX = 0.0 ! ! D35 D(7,6,12,14) -122.8432 -DE/DX = 0.0 ! ! D36 D(6,12,14,1) -20.9933 -DE/DX = 0.0 ! ! D37 D(6,12,14,2) -46.1033 -DE/DX = 0.0 ! ! D38 D(6,12,14,3) -18.7403 -DE/DX = 0.0 ! ! D39 D(6,12,14,15) -123.4593 -DE/DX = 0.0 ! ! D40 D(6,12,14,16) 82.3279 -DE/DX = 0.0 ! ! D41 D(8,12,14,1) -0.377 -DE/DX = 0.0 ! ! D42 D(8,12,14,2) -25.487 -DE/DX = 0.0 ! ! D43 D(8,12,14,3) 1.876 -DE/DX = 0.0 ! ! D44 D(8,12,14,15) -102.843 -DE/DX = 0.0 ! ! D45 D(8,12,14,16) 102.9442 -DE/DX = 0.0 ! ! D46 D(9,12,14,1) 24.8586 -DE/DX = 0.0 ! ! D47 D(9,12,14,2) -0.2514 -DE/DX = 0.0 ! ! D48 D(9,12,14,3) 27.1116 -DE/DX = 0.0 ! ! D49 D(9,12,14,15) -77.6074 -DE/DX = 0.0 ! ! D50 D(9,12,14,16) 128.1798 -DE/DX = 0.0 ! ! D51 D(10,12,14,1) -2.9446 -DE/DX = 0.0 ! ! D52 D(10,12,14,2) -28.0546 -DE/DX = 0.0 ! ! D53 D(10,12,14,3) -0.6916 -DE/DX = 0.0 ! ! D54 D(10,12,14,15) -105.4107 -DE/DX = 0.0 ! ! D55 D(10,12,14,16) 100.3766 -DE/DX = 0.0 ! ! D56 D(11,12,14,1) -103.4207 -DE/DX = 0.0 ! ! D57 D(11,12,14,2) -128.5307 -DE/DX = 0.0 ! ! D58 D(11,12,14,3) -101.1677 -DE/DX = 0.0 ! ! D59 D(11,12,14,15) 154.1133 -DE/DX = 0.0 ! ! D60 D(11,12,14,16) -0.0995 -DE/DX = 0.0 ! ! D61 D(13,12,14,1) 102.2509 -DE/DX = 0.0 ! ! D62 D(13,12,14,2) 77.1408 -DE/DX = 0.0 ! ! D63 D(13,12,14,3) 104.5038 -DE/DX = 0.0 ! ! D64 D(13,12,14,15) -0.2152 -DE/DX = 0.0 ! ! D65 D(13,12,14,16) -154.4279 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004595 -0.035975 0.006646 2 1 0 -0.054728 -0.054786 1.088913 3 1 0 1.013587 -0.114588 -0.390817 4 6 0 -1.076126 -0.421037 -0.765756 5 1 0 -0.903493 -0.698437 -1.804679 6 6 0 -2.403590 -0.199282 -0.354881 7 1 0 -3.192907 -0.315741 -1.096193 8 6 0 -2.706758 0.417022 0.845576 9 1 0 -2.070429 0.281664 1.712657 10 1 0 -3.736431 0.677399 1.078344 11 1 0 -2.386016 2.765687 -0.064305 12 6 0 -1.644474 2.417032 0.645599 13 1 0 -1.854075 2.651589 1.685343 14 6 0 -0.339158 2.197542 0.234512 15 1 0 0.474386 2.263537 0.951336 16 1 0 -0.058774 2.372837 -0.798071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084056 0.000000 3 H 1.087300 1.826055 0.000000 4 C 1.383053 2.148765 2.145086 0.000000 5 H 2.131754 3.083434 2.452566 1.089088 0.000000 6 C 2.440640 2.760901 3.418416 1.407180 2.145078 7 H 3.393898 3.832878 4.269967 2.145003 2.426896 8 C 2.874099 2.704640 3.956292 2.440839 3.394093 9 H 2.705013 2.136657 3.754035 2.761333 3.833275 10 H 3.956351 3.753817 5.034715 3.418258 4.269694 11 H 3.683662 3.836650 4.467650 3.516113 4.150534 12 C 3.024059 2.972155 3.814256 3.220183 4.032253 13 H 3.673646 3.304215 4.492845 4.006759 4.930166 14 C 2.271274 2.425671 2.750800 2.898381 3.586568 15 H 2.530000 2.381913 2.783449 3.543928 4.274045 16 H 2.540464 3.074749 2.739178 2.973513 3.340589 6 7 8 9 10 6 C 0.000000 7 H 1.089095 0.000000 8 C 1.383054 2.131607 0.000000 9 H 2.148725 3.083260 1.084005 0.000000 10 H 2.144567 2.451603 1.087292 1.826068 0.000000 11 H 2.979225 3.348293 2.539092 3.070433 2.736825 12 C 2.902123 3.591592 2.273429 2.424840 2.754973 13 H 3.548513 4.281876 2.534870 2.379936 2.794484 14 C 3.217767 4.028803 3.024762 2.975365 3.816327 15 H 4.006797 4.928903 3.679739 3.314138 4.501438 16 H 3.508614 4.140062 3.679485 3.837123 4.463250 11 12 13 14 15 11 H 0.000000 12 C 1.084162 0.000000 13 H 1.832280 1.086287 0.000000 14 C 2.145160 1.386008 2.146169 0.000000 15 H 3.076618 2.146300 2.472060 1.086299 0.000000 16 H 2.471599 2.144896 3.077037 1.084238 1.832111 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 -0.445769 -1.436520 0.491158 2 1 0 -0.125753 -1.066388 1.458509 3 1 0 -0.390614 -2.516844 0.381243 4 6 0 -1.322187 -0.704688 -0.289321 5 1 0 -1.869144 -1.215782 -1.080356 6 6 0 -1.323431 0.702490 -0.290551 7 1 0 -1.871107 1.211113 -1.082688 8 6 0 -0.448346 1.437577 0.488367 9 1 0 -0.127942 1.070268 1.456609 10 1 0 -0.396786 2.517865 0.376467 11 1 0 1.476262 1.239719 -1.155932 12 6 0 1.577937 0.693424 -0.225001 13 1 0 2.076752 1.232845 0.575141 14 6 0 1.575553 -0.692574 -0.229597 15 1 0 2.075443 -1.239193 0.564985 16 1 0 1.470352 -1.231858 -1.164304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406474 3.4576441 2.2554375 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18535 -10.18523 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45841 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39987 -0.36125 -0.35004 -0.33748 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00860 0.01956 0.09612 0.10981 0.12508 Alpha virt. eigenvalues -- 0.14389 0.14672 0.15214 0.17260 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23974 0.24998 0.29346 0.32428 Alpha virt. eigenvalues -- 0.36490 0.43178 0.46602 0.50497 0.52394 Alpha virt. eigenvalues -- 0.55563 0.57713 0.58424 0.61575 0.62710 Alpha virt. eigenvalues -- 0.64306 0.65789 0.67240 0.67547 0.73027 Alpha virt. eigenvalues -- 0.74529 0.82096 0.85454 0.86430 0.86465 Alpha virt. eigenvalues -- 0.86721 0.88480 0.89382 0.93855 0.95406 Alpha virt. eigenvalues -- 0.96128 0.98967 1.00747 1.05962 1.07025 Alpha virt. eigenvalues -- 1.11167 1.16079 1.23224 1.28866 1.38675 Alpha virt. eigenvalues -- 1.39801 1.49549 1.52972 1.60934 1.61223 Alpha virt. eigenvalues -- 1.73958 1.76512 1.82977 1.92146 1.93227 Alpha virt. eigenvalues -- 1.96090 1.97567 1.99292 2.03557 2.05343 Alpha virt. eigenvalues -- 2.09031 2.13037 2.19531 2.19772 2.25193 Alpha virt. eigenvalues -- 2.27792 2.27836 2.43194 2.52855 2.57665 Alpha virt. eigenvalues -- 2.60459 2.60924 2.67134 2.70065 2.87020 Alpha virt. eigenvalues -- 3.04999 4.12016 4.22896 4.27926 4.28739 Alpha virt. eigenvalues -- 4.43251 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097641 0.370664 0.362267 0.564509 -0.059617 -0.043075 2 H 0.370664 0.564524 -0.043174 -0.029599 0.005450 -0.013396 3 H 0.362267 -0.043174 0.573309 -0.026898 -0.007305 0.005469 4 C 0.564509 -0.029599 -0.026898 4.789150 0.369509 0.546354 5 H -0.059617 0.005450 -0.007305 0.369509 0.617420 -0.045298 6 C -0.043075 -0.013396 0.005469 0.546354 -0.045298 4.789121 7 H 0.006653 -0.000012 -0.000159 -0.045309 -0.008003 0.369512 8 C -0.030627 0.005826 0.000391 -0.043046 0.006652 0.564628 9 H 0.005840 0.005133 -0.000092 -0.013391 -0.000012 -0.029615 10 H 0.000391 -0.000091 -0.000007 0.005471 -0.000159 -0.026916 11 H 0.000610 -0.000001 -0.000024 0.000447 -0.000006 -0.002527 12 C -0.014216 -0.006350 0.000940 -0.022191 -0.000099 -0.013541 13 H 0.000856 0.000441 -0.000025 0.000520 0.000006 0.000316 14 C 0.090737 -0.013437 -0.004620 -0.013666 0.000599 -0.022239 15 H -0.008663 -0.002769 0.000383 0.000302 -0.000044 0.000525 16 H -0.007050 0.000929 -0.000779 -0.002509 0.000406 0.000454 7 8 9 10 11 12 1 C 0.006653 -0.030627 0.005840 0.000391 0.000610 -0.014216 2 H -0.000012 0.005826 0.005133 -0.000091 -0.000001 -0.006350 3 H -0.000159 0.000391 -0.000092 -0.000007 -0.000024 0.000940 4 C -0.045309 -0.043046 -0.013391 0.005471 0.000447 -0.022191 5 H -0.008003 0.006652 -0.000012 -0.000159 -0.000006 -0.000099 6 C 0.369512 0.564628 -0.029615 -0.026916 -0.002527 -0.013541 7 H 0.617454 -0.059603 0.005452 -0.007318 0.000394 0.000602 8 C -0.059603 5.097494 0.370648 0.362291 -0.006979 0.090475 9 H 0.005452 0.370648 0.564518 -0.043162 0.000904 -0.013381 10 H -0.007318 0.362291 -0.043162 0.573386 -0.000780 -0.004587 11 H 0.000394 -0.006979 0.000904 -0.000780 0.553217 0.382223 12 C 0.000602 0.090475 -0.013381 -0.004587 0.382223 5.023039 13 H -0.000044 -0.008551 -0.002745 0.000388 -0.042365 0.376829 14 C -0.000101 -0.014147 -0.006305 0.000935 -0.034306 0.570304 15 H 0.000006 0.000877 0.000423 -0.000025 0.004821 -0.038145 16 H -0.000006 0.000593 0.000000 -0.000023 -0.007943 -0.034314 13 14 15 16 1 C 0.000856 0.090737 -0.008663 -0.007050 2 H 0.000441 -0.013437 -0.002769 0.000929 3 H -0.000025 -0.004620 0.000383 -0.000779 4 C 0.000520 -0.013666 0.000302 -0.002509 5 H 0.000006 0.000599 -0.000044 0.000406 6 C 0.000316 -0.022239 0.000525 0.000454 7 H -0.000044 -0.000101 0.000006 -0.000006 8 C -0.008551 -0.014147 0.000877 0.000593 9 H -0.002745 -0.006305 0.000423 0.000000 10 H 0.000388 0.000935 -0.000025 -0.000023 11 H -0.042365 -0.034306 0.004821 -0.007943 12 C 0.376829 0.570304 -0.038145 -0.034314 13 H 0.570678 -0.038203 -0.008114 0.004834 14 C -0.038203 5.022892 0.376803 0.382135 15 H -0.008114 0.376803 0.570550 -0.042366 16 H 0.004834 0.382135 -0.042366 0.553492 Mulliken atomic charges: 1 1 C -0.336919 2 H 0.155863 3 H 0.140325 4 C -0.079652 5 H 0.120501 6 C -0.079771 7 H 0.120482 8 C -0.336922 9 H 0.155784 10 H 0.140207 11 H 0.152315 12 C -0.297590 13 H 0.145178 14 C -0.297381 15 H 0.145435 16 H 0.152148 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040732 4 C 0.040848 6 C 0.040710 8 C -0.040931 12 C -0.000097 14 C 0.000201 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 615.1803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3949 Y= -0.0035 Z= 0.0059 Tot= 0.3950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6390 YY= -35.6289 ZZ= -36.6982 XY= -0.0042 XZ= 2.5896 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9836 YY= 2.0265 ZZ= 0.9571 XY= -0.0042 XZ= 2.5896 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6257 YYY= -0.0102 ZZZ= 0.1706 XYY= 1.1214 XXY= -0.0079 XXZ= -1.8764 XZZ= 1.1820 YZZ= 0.0042 YYZ= -1.1663 XYZ= -0.0078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2067 YYYY= -313.5687 ZZZZ= -102.6108 XXXY= -0.0111 XXXZ= 16.8166 YYYX= -0.0452 YYYZ= -0.0432 ZZZX= 2.7297 ZZZY= 0.0216 XXYY= -122.2894 XXZZ= -82.8272 YYZZ= -71.9606 XXYZ= -0.0078 YYXZ= 4.1476 ZZXY= 0.0128 N-N= 2.239792154688D+02 E-N=-9.900826802396D+02 KE= 2.321593449318D+02 B after Tr= -2.540085 1.443593 0.238277 Rot= 0.759163 -0.223078 0.035598 -0.610442 Ang= 81.22 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 C,6,B7,4,A6,1,D5,0 H,8,B8,6,A7,4,D6,0 H,8,B9,6,A8,4,D7,0 H,8,B10,6,A9,4,D8,0 C,8,B11,6,A10,4,D9,0 H,12,B12,8,A11,6,D10,0 C,12,B13,8,A12,6,D11,0 H,14,B14,12,A13,8,D12,0 H,14,B15,12,A14,8,D13,0 Variables: B1=1.0840556 B2=1.08730047 B3=1.38305264 B4=1.0890884 B5=1.40717953 B6=1.0890951 B7=1.38305404 B8=1.08400511 B9=1.08729171 B10=2.53909151 B11=2.27342943 B12=1.08628656 B13=1.38600796 B14=1.08629859 B15=1.08423796 A1=114.48622869 A2=120.66135862 A3=118.67265468 A4=122.01864911 A5=117.91062304 A6=122.03541553 A7=120.66145356 A8=120.007578 A9=94.21289635 A10=102.31252861 A11=90.89404549 A12=109.07653771 A13=119.99825388 A14=120.02699875 D1=155.47629057 D2=-160.61647701 D3=33.13009529 D4=166.33638227 D5=0.00897495 D6=-33.1684111 D7=172.81306209 D8=82.04548918 D9=57.83161258 D10=-171.43045468 D11=-49.13359398 D12=-102.84302492 D13=102.94423706 1\1\GINC-CX1-7-36-1\FTS\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\15-Feb-2011\ 0\\# opt=(ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty\\Title Card Required\\0,1\C,0.0045949254,-0.0359748533,0.006645615\ H,-0.0547283378,-0.0547857981,1.0889133447\H,1.013587462,-0.1145878013 ,-0.3908168008\C,-1.0761257957,-0.4210366722,-0.7657563045\H,-0.903492 5989,-0.6984373543,-1.8046789167\C,-2.4035897905,-0.1992817487,-0.3548 812458\H,-3.1929069554,-0.3157408794,-1.0961934679\C,-2.7067584421,0.4 17021762,0.8455758407\H,-2.0704290551,0.2816642624,1.7126573472\H,-3.7 364312031,0.6773991684,1.0783436953\H,-2.3860163411,2.7656868064,-0.06 43047737\C,-1.6444738513,2.4170322473,0.6455986195\H,-1.8540747425,2.6 515886066,1.6853434329\C,-0.33915784,2.1975415892,0.2345122345\H,0.474 385641,2.2635369114,0.9513359517\H,-0.0587743184,2.3728369793,-0.79807 12098\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.5438956\RMSD=4.051e- 09\RMSF=3.619e-05\Dipole=0.0412332,0.1404155,0.0522657\Quadrupole=1.44 23132,-3.0373179,1.5950047,-0.6021402,0.1142182,0.5050125\PG=C01 [X(C6 H10)]\\@ ADVERTISING-- HE WHO HAS SOMETHING TO SELL AND GOES AND WHISPERS IN A WELL, IS NOT SO APT TO GET THE DOLLARS AS HE WHO CLIMBS A TREE AND HOLLERS. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 15 minutes 43.3 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 09:30:22 2011. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0045949254,-0.0359748533,0.006645615 H,0,-0.0547283378,-0.0547857981,1.0889133447 H,0,1.013587462,-0.1145878013,-0.3908168008 C,0,-1.0761257957,-0.4210366722,-0.7657563045 H,0,-0.9034925989,-0.6984373543,-1.8046789167 C,0,-2.4035897905,-0.1992817487,-0.3548812458 H,0,-3.1929069554,-0.3157408794,-1.0961934679 C,0,-2.7067584421,0.417021762,0.8455758407 H,0,-2.0704290551,0.2816642624,1.7126573472 H,0,-3.7364312031,0.6773991684,1.0783436953 H,0,-2.3860163411,2.7656868064,-0.0643047737 C,0,-1.6444738513,2.4170322473,0.6455986195 H,0,-1.8540747425,2.6515886066,1.6853434329 C,0,-0.33915784,2.1975415892,0.2345122345 H,0,0.474385641,2.2635369114,0.9513359517 H,0,-0.0587743184,2.3728369793,-0.7980712098 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0841 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2713 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.53 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.5405 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.4257 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.7508 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0891 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.4072 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.3831 calculate D2E/DX2 analytically ! ! R13 R(6,12) 2.9021 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.084 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0873 calculate D2E/DX2 analytically ! ! R16 R(8,11) 2.5391 calculate D2E/DX2 analytically ! ! R17 R(8,12) 2.2734 calculate D2E/DX2 analytically ! ! R18 R(8,13) 2.5349 calculate D2E/DX2 analytically ! ! R19 R(9,12) 2.4248 calculate D2E/DX2 analytically ! ! R20 R(10,12) 2.755 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0842 calculate D2E/DX2 analytically ! ! R22 R(12,13) 1.0863 calculate D2E/DX2 analytically ! ! R23 R(12,14) 1.386 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0863 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4862 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6614 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 69.7054 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 109.3492 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.0559 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 91.7131 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 88.6196 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 102.2133 calculate D2E/DX2 analytically ! ! A9 A(4,1,15) 127.3498 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 93.8757 calculate D2E/DX2 analytically ! ! A11 A(15,1,16) 42.3632 calculate D2E/DX2 analytically ! ! A12 A(1,4,5) 118.6727 calculate D2E/DX2 analytically ! ! A13 A(1,4,6) 122.0186 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 117.9179 calculate D2E/DX2 analytically ! ! A15 A(4,6,7) 117.9106 calculate D2E/DX2 analytically ! ! A16 A(4,6,8) 122.0354 calculate D2E/DX2 analytically ! ! A17 A(4,6,12) 89.7693 calculate D2E/DX2 analytically ! ! A18 A(7,6,8) 118.6584 calculate D2E/DX2 analytically ! ! A19 A(7,6,12) 121.3744 calculate D2E/DX2 analytically ! ! A20 A(6,8,9) 120.6615 calculate D2E/DX2 analytically ! ! A21 A(6,8,10) 120.0076 calculate D2E/DX2 analytically ! ! A22 A(6,8,11) 94.2129 calculate D2E/DX2 analytically ! ! A23 A(6,8,13) 127.3464 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 114.4923 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 109.1467 calculate D2E/DX2 analytically ! ! A26 A(9,8,13) 69.3672 calculate D2E/DX2 analytically ! ! A27 A(10,8,11) 88.5577 calculate D2E/DX2 analytically ! ! A28 A(10,8,13) 92.0935 calculate D2E/DX2 analytically ! ! A29 A(11,8,13) 42.3372 calculate D2E/DX2 analytically ! ! A30 A(6,12,9) 46.5169 calculate D2E/DX2 analytically ! ! A31 A(6,12,10) 44.4603 calculate D2E/DX2 analytically ! ! A32 A(6,12,11) 83.4122 calculate D2E/DX2 analytically ! ! A33 A(6,12,13) 118.3046 calculate D2E/DX2 analytically ! ! A34 A(6,12,14) 90.0762 calculate D2E/DX2 analytically ! ! A35 A(8,12,14) 109.0765 calculate D2E/DX2 analytically ! ! A36 A(9,12,10) 40.6607 calculate D2E/DX2 analytically ! ! A37 A(9,12,11) 116.8203 calculate D2E/DX2 analytically ! ! A38 A(9,12,13) 74.6363 calculate D2E/DX2 analytically ! ! A39 A(9,12,14) 99.0037 calculate D2E/DX2 analytically ! ! A40 A(10,12,11) 77.6755 calculate D2E/DX2 analytically ! ! A41 A(10,12,13) 80.7631 calculate D2E/DX2 analytically ! ! A42 A(10,12,14) 131.4313 calculate D2E/DX2 analytically ! ! A43 A(11,12,13) 115.1713 calculate D2E/DX2 analytically ! ! A44 A(11,12,14) 120.0578 calculate D2E/DX2 analytically ! ! A45 A(13,12,14) 119.9869 calculate D2E/DX2 analytically ! ! A46 A(1,14,12) 109.1488 calculate D2E/DX2 analytically ! ! A47 A(2,14,3) 40.7069 calculate D2E/DX2 analytically ! ! A48 A(2,14,12) 98.8011 calculate D2E/DX2 analytically ! ! A49 A(2,14,15) 74.7022 calculate D2E/DX2 analytically ! ! A50 A(2,14,16) 117.0811 calculate D2E/DX2 analytically ! ! A51 A(3,14,12) 131.5801 calculate D2E/DX2 analytically ! ! A52 A(3,14,15) 80.3739 calculate D2E/DX2 analytically ! ! A53 A(3,14,16) 78.0081 calculate D2E/DX2 analytically ! ! A54 A(12,14,15) 119.9983 calculate D2E/DX2 analytically ! ! A55 A(12,14,16) 120.027 calculate D2E/DX2 analytically ! ! A56 A(15,14,16) 115.1474 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -160.6165 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.1301 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -6.4922 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -172.7457 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 108.2586 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -57.9948 calculate D2E/DX2 analytically ! ! D7 D(15,1,4,5) 112.524 calculate D2E/DX2 analytically ! ! D8 D(15,1,4,6) -53.7294 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,5) 84.1556 calculate D2E/DX2 analytically ! ! D10 D(16,1,4,6) -82.0979 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,12) 49.8303 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,7) 166.3364 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,8) 0.009 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,12) 40.3897 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0161 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -166.3435 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,12) -125.9627 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,9) -33.1684 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,10) 172.8131 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,11) 82.0455 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,13) 53.225 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,9) 160.6024 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,10) 6.5839 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,11) -84.1837 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,13) -113.0042 calculate D2E/DX2 analytically ! ! D26 D(4,6,12,9) -102.1453 calculate D2E/DX2 analytically ! ! D27 D(4,6,12,10) -160.3945 calculate D2E/DX2 analytically ! ! D28 D(4,6,12,11) 120.505 calculate D2E/DX2 analytically ! ! D29 D(4,6,12,13) -124.4014 calculate D2E/DX2 analytically ! ! D30 D(4,6,12,14) 0.2366 calculate D2E/DX2 analytically ! ! D31 D(7,6,12,9) 134.7749 calculate D2E/DX2 analytically ! ! D32 D(7,6,12,10) 76.5256 calculate D2E/DX2 analytically ! ! D33 D(7,6,12,11) -2.5749 calculate D2E/DX2 analytically ! ! D34 D(7,6,12,13) 112.5188 calculate D2E/DX2 analytically ! ! D35 D(7,6,12,14) -122.8432 calculate D2E/DX2 analytically ! ! D36 D(6,12,14,1) -20.9933 calculate D2E/DX2 analytically ! ! D37 D(6,12,14,2) -46.1033 calculate D2E/DX2 analytically ! ! D38 D(6,12,14,3) -18.7403 calculate D2E/DX2 analytically ! ! D39 D(6,12,14,15) -123.4593 calculate D2E/DX2 analytically ! ! D40 D(6,12,14,16) 82.3279 calculate D2E/DX2 analytically ! ! D41 D(8,12,14,1) -0.377 calculate D2E/DX2 analytically ! ! D42 D(8,12,14,2) -25.487 calculate D2E/DX2 analytically ! ! D43 D(8,12,14,3) 1.876 calculate D2E/DX2 analytically ! ! D44 D(8,12,14,15) -102.843 calculate D2E/DX2 analytically ! ! D45 D(8,12,14,16) 102.9442 calculate D2E/DX2 analytically ! ! D46 D(9,12,14,1) 24.8586 calculate D2E/DX2 analytically ! ! D47 D(9,12,14,2) -0.2514 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,3) 27.1116 calculate D2E/DX2 analytically ! ! D49 D(9,12,14,15) -77.6074 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,16) 128.1798 calculate D2E/DX2 analytically ! ! D51 D(10,12,14,1) -2.9446 calculate D2E/DX2 analytically ! ! D52 D(10,12,14,2) -28.0546 calculate D2E/DX2 analytically ! ! D53 D(10,12,14,3) -0.6916 calculate D2E/DX2 analytically ! ! D54 D(10,12,14,15) -105.4107 calculate D2E/DX2 analytically ! ! D55 D(10,12,14,16) 100.3766 calculate D2E/DX2 analytically ! ! D56 D(11,12,14,1) -103.4207 calculate D2E/DX2 analytically ! ! D57 D(11,12,14,2) -128.5307 calculate D2E/DX2 analytically ! ! D58 D(11,12,14,3) -101.1677 calculate D2E/DX2 analytically ! ! D59 D(11,12,14,15) 154.1133 calculate D2E/DX2 analytically ! ! D60 D(11,12,14,16) -0.0995 calculate D2E/DX2 analytically ! ! D61 D(13,12,14,1) 102.2509 calculate D2E/DX2 analytically ! ! D62 D(13,12,14,2) 77.1408 calculate D2E/DX2 analytically ! ! D63 D(13,12,14,3) 104.5038 calculate D2E/DX2 analytically ! ! D64 D(13,12,14,15) -0.2152 calculate D2E/DX2 analytically ! ! D65 D(13,12,14,16) -154.4279 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004595 -0.035975 0.006646 2 1 0 -0.054728 -0.054786 1.088913 3 1 0 1.013587 -0.114588 -0.390817 4 6 0 -1.076126 -0.421037 -0.765756 5 1 0 -0.903493 -0.698437 -1.804679 6 6 0 -2.403590 -0.199282 -0.354881 7 1 0 -3.192907 -0.315741 -1.096193 8 6 0 -2.706758 0.417022 0.845576 9 1 0 -2.070429 0.281664 1.712657 10 1 0 -3.736431 0.677399 1.078344 11 1 0 -2.386016 2.765687 -0.064305 12 6 0 -1.644474 2.417032 0.645599 13 1 0 -1.854075 2.651589 1.685343 14 6 0 -0.339158 2.197542 0.234512 15 1 0 0.474386 2.263537 0.951336 16 1 0 -0.058774 2.372837 -0.798071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084056 0.000000 3 H 1.087300 1.826055 0.000000 4 C 1.383053 2.148765 2.145086 0.000000 5 H 2.131754 3.083434 2.452566 1.089088 0.000000 6 C 2.440640 2.760901 3.418416 1.407180 2.145078 7 H 3.393898 3.832878 4.269967 2.145003 2.426896 8 C 2.874099 2.704640 3.956292 2.440839 3.394093 9 H 2.705013 2.136657 3.754035 2.761333 3.833275 10 H 3.956351 3.753817 5.034715 3.418258 4.269694 11 H 3.683662 3.836650 4.467650 3.516113 4.150534 12 C 3.024059 2.972155 3.814256 3.220183 4.032253 13 H 3.673646 3.304215 4.492845 4.006759 4.930166 14 C 2.271274 2.425671 2.750800 2.898381 3.586568 15 H 2.530000 2.381913 2.783449 3.543928 4.274045 16 H 2.540464 3.074749 2.739178 2.973513 3.340589 6 7 8 9 10 6 C 0.000000 7 H 1.089095 0.000000 8 C 1.383054 2.131607 0.000000 9 H 2.148725 3.083260 1.084005 0.000000 10 H 2.144567 2.451603 1.087292 1.826068 0.000000 11 H 2.979225 3.348293 2.539092 3.070433 2.736825 12 C 2.902123 3.591592 2.273429 2.424840 2.754973 13 H 3.548513 4.281876 2.534870 2.379936 2.794484 14 C 3.217767 4.028803 3.024762 2.975365 3.816327 15 H 4.006797 4.928903 3.679739 3.314138 4.501438 16 H 3.508614 4.140062 3.679485 3.837123 4.463250 11 12 13 14 15 11 H 0.000000 12 C 1.084162 0.000000 13 H 1.832280 1.086287 0.000000 14 C 2.145160 1.386008 2.146169 0.000000 15 H 3.076618 2.146300 2.472060 1.086299 0.000000 16 H 2.471599 2.144896 3.077037 1.084238 1.832111 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 -0.445769 -1.436520 0.491158 2 1 0 -0.125753 -1.066388 1.458509 3 1 0 -0.390614 -2.516844 0.381243 4 6 0 -1.322187 -0.704688 -0.289321 5 1 0 -1.869144 -1.215782 -1.080356 6 6 0 -1.323431 0.702490 -0.290551 7 1 0 -1.871107 1.211113 -1.082688 8 6 0 -0.448346 1.437577 0.488367 9 1 0 -0.127942 1.070268 1.456609 10 1 0 -0.396786 2.517865 0.376467 11 1 0 1.476262 1.239719 -1.155932 12 6 0 1.577937 0.693424 -0.225001 13 1 0 2.076752 1.232845 0.575141 14 6 0 1.575553 -0.692574 -0.229597 15 1 0 2.075443 -1.239193 0.564985 16 1 0 1.470352 -1.231858 -1.164304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406474 3.4576441 2.2554375 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9792154688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=19757727. SCF Done: E(RB3LYP) = -234.543895604 A.U. after 1 cycles Convg = 0.2446D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463127. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.84D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.89D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.38D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-14 2.02D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.18535 -10.18523 -10.18098 -10.18039 -10.17571 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73933 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48498 -0.45841 -0.42156 Alpha occ. eigenvalues -- -0.40126 -0.39987 -0.36125 -0.35004 -0.33748 Alpha occ. eigenvalues -- -0.33507 -0.22107 -0.21896 Alpha virt. eigenvalues -- -0.00860 0.01956 0.09612 0.10981 0.12508 Alpha virt. eigenvalues -- 0.14389 0.14672 0.15214 0.17260 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23974 0.24998 0.29346 0.32428 Alpha virt. eigenvalues -- 0.36490 0.43178 0.46602 0.50497 0.52394 Alpha virt. eigenvalues -- 0.55563 0.57713 0.58424 0.61575 0.62710 Alpha virt. eigenvalues -- 0.64306 0.65789 0.67240 0.67547 0.73027 Alpha virt. eigenvalues -- 0.74529 0.82096 0.85454 0.86430 0.86465 Alpha virt. eigenvalues -- 0.86721 0.88480 0.89382 0.93855 0.95406 Alpha virt. eigenvalues -- 0.96128 0.98967 1.00747 1.05962 1.07025 Alpha virt. eigenvalues -- 1.11167 1.16079 1.23224 1.28866 1.38675 Alpha virt. eigenvalues -- 1.39801 1.49549 1.52972 1.60934 1.61223 Alpha virt. eigenvalues -- 1.73958 1.76512 1.82977 1.92146 1.93227 Alpha virt. eigenvalues -- 1.96090 1.97567 1.99292 2.03557 2.05343 Alpha virt. eigenvalues -- 2.09031 2.13037 2.19531 2.19772 2.25193 Alpha virt. eigenvalues -- 2.27792 2.27836 2.43194 2.52855 2.57665 Alpha virt. eigenvalues -- 2.60459 2.60924 2.67134 2.70065 2.87020 Alpha virt. eigenvalues -- 3.04999 4.12016 4.22896 4.27926 4.28739 Alpha virt. eigenvalues -- 4.43251 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097642 0.370664 0.362267 0.564509 -0.059617 -0.043075 2 H 0.370664 0.564524 -0.043174 -0.029599 0.005450 -0.013396 3 H 0.362267 -0.043174 0.573309 -0.026898 -0.007305 0.005469 4 C 0.564509 -0.029599 -0.026898 4.789149 0.369509 0.546354 5 H -0.059617 0.005450 -0.007305 0.369509 0.617420 -0.045298 6 C -0.043075 -0.013396 0.005469 0.546354 -0.045298 4.789121 7 H 0.006653 -0.000012 -0.000159 -0.045309 -0.008003 0.369512 8 C -0.030627 0.005826 0.000391 -0.043046 0.006652 0.564628 9 H 0.005840 0.005133 -0.000092 -0.013391 -0.000012 -0.029615 10 H 0.000391 -0.000091 -0.000007 0.005471 -0.000159 -0.026916 11 H 0.000610 -0.000001 -0.000024 0.000447 -0.000006 -0.002527 12 C -0.014216 -0.006350 0.000940 -0.022191 -0.000099 -0.013541 13 H 0.000856 0.000441 -0.000025 0.000520 0.000006 0.000316 14 C 0.090737 -0.013437 -0.004620 -0.013666 0.000599 -0.022239 15 H -0.008663 -0.002769 0.000383 0.000302 -0.000044 0.000525 16 H -0.007050 0.000929 -0.000779 -0.002509 0.000406 0.000454 7 8 9 10 11 12 1 C 0.006653 -0.030627 0.005840 0.000391 0.000610 -0.014216 2 H -0.000012 0.005826 0.005133 -0.000091 -0.000001 -0.006350 3 H -0.000159 0.000391 -0.000092 -0.000007 -0.000024 0.000940 4 C -0.045309 -0.043046 -0.013391 0.005471 0.000447 -0.022191 5 H -0.008003 0.006652 -0.000012 -0.000159 -0.000006 -0.000099 6 C 0.369512 0.564628 -0.029615 -0.026916 -0.002527 -0.013541 7 H 0.617454 -0.059603 0.005452 -0.007318 0.000394 0.000602 8 C -0.059603 5.097494 0.370648 0.362291 -0.006979 0.090475 9 H 0.005452 0.370648 0.564518 -0.043162 0.000904 -0.013381 10 H -0.007318 0.362291 -0.043162 0.573386 -0.000780 -0.004587 11 H 0.000394 -0.006979 0.000904 -0.000780 0.553217 0.382223 12 C 0.000602 0.090475 -0.013381 -0.004587 0.382223 5.023040 13 H -0.000044 -0.008551 -0.002745 0.000388 -0.042365 0.376829 14 C -0.000101 -0.014147 -0.006305 0.000935 -0.034306 0.570304 15 H 0.000006 0.000877 0.000423 -0.000025 0.004821 -0.038145 16 H -0.000006 0.000593 0.000000 -0.000023 -0.007943 -0.034314 13 14 15 16 1 C 0.000856 0.090737 -0.008663 -0.007050 2 H 0.000441 -0.013437 -0.002769 0.000929 3 H -0.000025 -0.004620 0.000383 -0.000779 4 C 0.000520 -0.013666 0.000302 -0.002509 5 H 0.000006 0.000599 -0.000044 0.000406 6 C 0.000316 -0.022239 0.000525 0.000454 7 H -0.000044 -0.000101 0.000006 -0.000006 8 C -0.008551 -0.014147 0.000877 0.000593 9 H -0.002745 -0.006305 0.000423 0.000000 10 H 0.000388 0.000935 -0.000025 -0.000023 11 H -0.042365 -0.034306 0.004821 -0.007943 12 C 0.376829 0.570304 -0.038145 -0.034314 13 H 0.570678 -0.038203 -0.008114 0.004834 14 C -0.038203 5.022892 0.376803 0.382135 15 H -0.008114 0.376803 0.570550 -0.042366 16 H 0.004834 0.382135 -0.042366 0.553492 Mulliken atomic charges: 1 1 C -0.336920 2 H 0.155863 3 H 0.140325 4 C -0.079652 5 H 0.120501 6 C -0.079771 7 H 0.120482 8 C -0.336922 9 H 0.155784 10 H 0.140207 11 H 0.152315 12 C -0.297590 13 H 0.145178 14 C -0.297381 15 H 0.145435 16 H 0.152148 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040732 4 C 0.040849 6 C 0.040710 8 C -0.040931 12 C -0.000098 14 C 0.000202 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.067066 2 H -0.004484 3 H 0.002139 4 C -0.060746 5 H 0.005119 6 C -0.060478 7 H 0.005072 8 C 0.066925 9 H -0.004389 10 H 0.001991 11 H -0.004863 12 C -0.008701 13 H 0.004129 14 C -0.007854 15 H 0.004552 16 H -0.005478 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.064721 2 H 0.000000 3 H 0.000000 4 C -0.055627 5 H 0.000000 6 C -0.055406 7 H 0.000000 8 C 0.064526 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.009435 13 H 0.000000 14 C -0.008779 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.1803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3949 Y= -0.0035 Z= 0.0059 Tot= 0.3950 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6390 YY= -35.6289 ZZ= -36.6982 XY= -0.0042 XZ= 2.5896 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9836 YY= 2.0265 ZZ= 0.9571 XY= -0.0042 XZ= 2.5896 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6257 YYY= -0.0102 ZZZ= 0.1706 XYY= 1.1214 XXY= -0.0079 XXZ= -1.8764 XZZ= 1.1820 YZZ= 0.0042 YYZ= -1.1663 XYZ= -0.0078 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.2066 YYYY= -313.5687 ZZZZ= -102.6108 XXXY= -0.0111 XXXZ= 16.8166 YYYX= -0.0452 YYYZ= -0.0432 ZZZX= 2.7297 ZZZY= 0.0216 XXYY= -122.2894 XXZZ= -82.8272 YYZZ= -71.9606 XXYZ= -0.0078 YYXZ= 4.1476 ZZXY= 0.0128 N-N= 2.239792154688D+02 E-N=-9.900826824623D+02 KE= 2.321593456756D+02 Exact polarizability: 76.081 0.009 80.742 6.786 0.002 50.536 Approx polarizability: 130.600 0.060 137.828 12.373 0.011 74.237 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -524.9620 -5.4844 0.0007 0.0007 0.0010 10.2725 Low frequencies --- 19.9689 136.0050 203.8529 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.9617 135.9538 203.8406 Red. masses -- 8.2437 2.1669 3.9499 Frc consts -- 1.3385 0.0236 0.0967 IR Inten -- 5.7712 0.7237 0.9908 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 -0.11 0.09 0.06 0.05 -0.22 -0.12 0.11 2 1 -0.17 -0.03 0.14 0.10 0.13 0.02 0.00 -0.06 0.01 3 1 0.24 0.10 -0.06 0.10 0.06 0.13 -0.31 -0.13 0.15 4 6 0.01 0.07 -0.02 0.02 -0.02 0.04 -0.10 -0.05 0.06 5 1 -0.09 -0.01 0.10 0.03 -0.09 0.08 -0.20 -0.04 0.13 6 6 0.01 -0.07 -0.02 -0.02 -0.02 -0.04 0.10 -0.05 -0.06 7 1 -0.09 0.01 0.09 -0.03 -0.09 -0.08 0.21 -0.04 -0.13 8 6 0.36 -0.12 -0.11 -0.09 0.06 -0.05 0.22 -0.12 -0.11 9 1 -0.18 0.03 0.14 -0.10 0.13 -0.02 0.00 -0.07 -0.01 10 1 0.24 -0.10 -0.06 -0.10 0.06 -0.13 0.31 -0.13 -0.15 11 1 0.13 -0.04 -0.02 0.20 0.20 0.29 0.08 0.29 0.18 12 6 -0.38 0.10 0.12 0.09 -0.05 0.16 -0.06 0.16 0.12 13 1 0.08 -0.05 -0.06 0.06 -0.29 0.35 -0.04 0.02 0.21 14 6 -0.38 -0.10 0.12 -0.09 -0.05 -0.16 0.06 0.16 -0.12 15 1 0.09 0.05 -0.06 -0.06 -0.29 -0.35 0.04 0.02 -0.21 16 1 0.12 0.04 -0.02 -0.21 0.20 -0.29 -0.08 0.29 -0.18 4 5 6 A A A Frequencies -- 284.4986 377.2612 404.6923 Red. masses -- 2.7212 2.5723 2.8929 Frc consts -- 0.1298 0.2157 0.2791 IR Inten -- 0.3286 0.1097 2.3258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.16 0.02 0.22 0.03 0.04 0.04 -0.02 2 1 -0.14 0.14 0.15 -0.01 0.47 -0.06 0.29 0.09 -0.13 3 1 -0.03 0.03 0.28 0.06 0.20 0.33 -0.12 0.03 0.08 4 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 -0.02 0.06 0.05 5 1 0.37 -0.03 -0.22 -0.15 -0.12 0.06 -0.14 0.02 0.16 6 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 0.06 -0.05 7 1 0.37 0.03 -0.22 -0.15 0.12 0.06 0.14 0.02 -0.16 8 6 -0.05 -0.04 0.16 0.02 -0.22 0.03 -0.04 0.04 0.03 9 1 -0.14 -0.14 0.15 0.00 -0.47 -0.06 -0.29 0.09 0.13 10 1 -0.04 -0.03 0.28 0.06 -0.20 0.33 0.12 0.02 -0.07 11 1 -0.27 0.01 -0.05 0.11 0.01 -0.01 -0.35 -0.08 0.09 12 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.25 -0.10 0.07 13 1 0.01 0.00 -0.14 0.04 0.01 0.01 -0.31 -0.04 0.07 14 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 -0.10 -0.07 15 1 0.01 0.00 -0.14 0.04 -0.01 0.01 0.30 -0.04 -0.06 16 1 -0.27 -0.01 -0.05 0.11 -0.01 -0.01 0.35 -0.09 -0.09 7 8 9 A A A Frequencies -- 490.3943 591.2117 624.0547 Red. masses -- 2.5083 2.0017 1.0936 Frc consts -- 0.3554 0.4122 0.2509 IR Inten -- 0.6216 0.0135 1.6167 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 0.02 2 1 0.31 -0.09 -0.14 0.08 -0.47 0.21 0.02 0.02 0.00 3 1 -0.06 -0.03 -0.09 -0.12 -0.04 -0.33 -0.02 -0.01 0.06 4 6 -0.14 0.00 0.14 0.10 0.11 0.11 0.02 0.00 0.01 5 1 -0.40 -0.04 0.34 0.21 0.02 0.10 0.04 0.00 0.00 6 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 7 1 0.40 -0.04 -0.34 -0.21 0.02 -0.10 0.04 -0.01 0.00 8 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 9 1 -0.31 -0.09 0.14 -0.07 -0.48 -0.21 0.02 -0.03 0.00 10 1 0.06 -0.03 0.09 0.12 -0.04 0.33 -0.02 0.01 0.06 11 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 0.06 -0.07 12 6 0.09 0.03 -0.05 0.00 0.00 0.00 -0.02 0.00 -0.05 13 1 0.09 0.06 -0.07 -0.02 -0.01 0.02 -0.44 -0.06 0.24 14 6 -0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 15 1 -0.08 0.06 0.07 0.03 -0.01 -0.02 -0.45 0.06 0.25 16 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.06 -0.07 10 11 12 A A A Frequencies -- 696.8535 782.4310 815.0894 Red. masses -- 1.2074 1.5040 1.1179 Frc consts -- 0.3455 0.5425 0.4376 IR Inten -- 24.2160 0.5198 0.1663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.01 -0.04 -0.02 0.00 -0.01 0.03 2 1 -0.19 -0.11 0.14 0.30 0.13 -0.18 -0.31 -0.15 0.19 3 1 0.32 0.09 -0.28 -0.43 -0.10 0.31 -0.27 -0.04 0.06 4 6 -0.07 0.00 0.04 0.12 0.03 -0.06 -0.02 0.03 -0.01 5 1 0.37 0.05 -0.29 -0.12 -0.02 0.14 -0.03 0.02 -0.01 6 6 -0.07 0.00 0.04 -0.12 0.03 0.06 -0.02 -0.03 -0.01 7 1 0.37 -0.05 -0.29 0.12 -0.02 -0.14 -0.03 -0.02 0.00 8 6 0.00 -0.04 0.01 -0.01 -0.04 0.02 0.00 0.01 0.02 9 1 -0.19 0.11 0.14 -0.30 0.13 0.19 -0.31 0.15 0.19 10 1 0.33 -0.09 -0.28 0.42 -0.10 -0.31 -0.28 0.04 0.07 11 1 0.02 0.00 -0.01 0.02 -0.02 -0.03 0.34 0.05 -0.06 12 6 0.02 0.00 -0.02 0.04 0.01 -0.01 0.02 0.04 -0.02 13 1 -0.02 0.01 0.00 0.10 0.01 -0.05 0.34 -0.14 -0.09 14 6 0.02 0.00 -0.02 -0.04 0.01 0.01 0.02 -0.04 -0.02 15 1 -0.02 -0.01 0.00 -0.10 0.01 0.05 0.34 0.14 -0.09 16 1 0.02 0.00 -0.01 -0.01 -0.01 0.03 0.33 -0.05 -0.06 13 14 15 A A A Frequencies -- 855.3298 910.2779 951.6318 Red. masses -- 1.0297 1.1533 1.3756 Frc consts -- 0.4438 0.5630 0.7340 IR Inten -- 0.2499 13.8192 17.0601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 -0.09 -0.03 2 1 0.07 0.03 -0.04 -0.26 -0.05 0.12 0.04 0.28 -0.18 3 1 0.08 0.01 -0.03 -0.28 -0.04 0.16 0.08 -0.13 0.43 4 6 0.00 -0.01 0.00 -0.02 0.00 0.01 -0.06 -0.06 0.03 5 1 0.00 -0.01 0.00 0.03 0.03 -0.05 0.23 0.10 -0.27 6 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.06 0.06 0.03 7 1 0.00 0.01 0.00 -0.03 0.03 0.05 0.23 -0.10 -0.27 8 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 0.09 -0.03 9 1 0.07 -0.03 -0.04 0.26 -0.05 -0.12 0.04 -0.28 -0.18 10 1 0.08 -0.01 -0.03 0.27 -0.04 -0.16 0.08 0.13 0.42 11 1 -0.09 0.43 0.25 -0.36 0.12 0.11 0.09 -0.04 -0.03 12 6 -0.01 -0.01 -0.03 0.07 -0.01 -0.02 -0.02 0.01 0.01 13 1 0.12 -0.43 0.18 -0.34 0.12 0.14 0.14 -0.04 -0.05 14 6 -0.02 0.01 -0.02 -0.07 -0.01 0.02 -0.02 -0.01 0.01 15 1 0.12 0.43 0.18 0.34 0.11 -0.14 0.14 0.04 -0.05 16 1 -0.08 -0.43 0.24 0.36 0.12 -0.11 0.09 0.04 -0.03 16 17 18 A A A Frequencies -- 971.4802 984.5267 992.4355 Red. masses -- 1.2871 1.3157 1.1342 Frc consts -- 0.7157 0.7514 0.6582 IR Inten -- 0.1573 2.7727 2.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.05 -0.06 -0.01 0.04 0.03 0.01 -0.02 2 1 -0.20 0.06 0.07 0.21 0.02 -0.07 -0.18 -0.05 0.07 3 1 0.54 -0.03 -0.01 0.32 0.04 -0.18 -0.15 -0.01 0.05 4 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 0.00 -0.01 5 1 -0.30 -0.07 0.16 -0.25 -0.03 0.18 -0.11 0.01 0.06 6 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 -0.30 0.07 0.16 0.25 -0.04 -0.19 0.12 0.01 -0.06 8 6 -0.01 0.07 0.05 0.06 0.00 -0.04 -0.04 0.01 0.02 9 1 -0.20 -0.07 0.07 -0.22 0.02 0.07 0.19 -0.05 -0.08 10 1 0.55 0.03 -0.01 -0.32 0.04 0.19 0.14 -0.01 -0.05 11 1 0.11 -0.04 -0.05 -0.06 0.07 0.03 0.53 0.00 -0.11 12 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 -0.05 0.01 -0.04 13 1 0.05 -0.01 -0.03 -0.40 0.07 0.17 -0.29 -0.06 0.16 14 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 0.05 0.01 0.04 15 1 0.06 0.01 -0.03 0.39 0.07 -0.17 0.29 -0.05 -0.16 16 1 0.10 0.04 -0.04 0.05 0.07 -0.03 -0.53 0.00 0.12 19 20 21 A A A Frequencies -- 1010.9533 1016.7832 1110.3152 Red. masses -- 1.1860 1.1254 1.6497 Frc consts -- 0.7142 0.6855 1.1983 IR Inten -- 27.8317 5.3939 1.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.03 -0.02 -0.02 0.00 -0.07 0.03 -0.05 2 1 0.44 -0.02 -0.13 0.35 0.11 -0.18 -0.18 0.25 -0.10 3 1 0.10 0.06 -0.20 -0.01 -0.02 0.07 0.16 0.05 -0.01 4 6 0.01 0.01 -0.01 -0.04 0.01 0.04 0.08 0.10 0.07 5 1 0.07 -0.07 0.00 0.39 0.08 -0.31 -0.17 0.55 -0.04 6 6 0.00 -0.01 -0.01 0.04 0.01 -0.04 0.08 -0.10 0.06 7 1 0.09 0.07 -0.02 -0.39 0.08 0.31 -0.16 -0.54 -0.04 8 6 -0.06 -0.02 0.03 0.02 -0.02 0.01 -0.07 -0.03 -0.05 9 1 0.45 0.01 -0.14 -0.33 0.11 0.17 -0.18 -0.25 -0.10 10 1 0.08 -0.06 -0.19 0.01 -0.03 -0.08 0.15 -0.05 -0.02 11 1 0.29 -0.13 -0.09 0.14 0.02 -0.03 0.05 -0.04 -0.02 12 6 -0.05 0.00 0.02 0.02 0.00 -0.03 -0.01 -0.01 0.00 13 1 0.28 -0.09 -0.11 -0.21 0.02 0.09 0.07 -0.04 -0.03 14 6 -0.05 0.00 0.02 -0.02 0.00 0.03 -0.01 0.01 0.00 15 1 0.28 0.09 -0.11 0.23 0.03 -0.10 0.08 0.04 -0.03 16 1 0.31 0.13 -0.10 -0.13 0.02 0.03 0.05 0.04 -0.02 22 23 24 A A A Frequencies -- 1114.5682 1255.4787 1260.4386 Red. masses -- 1.5297 1.4108 1.7935 Frc consts -- 1.1196 1.3102 1.6787 IR Inten -- 0.4987 0.0419 0.1187 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.12 0.00 0.02 0.00 0.02 0.00 -0.02 0.06 2 1 -0.22 0.21 -0.03 0.03 -0.07 0.04 0.27 -0.08 -0.01 3 1 0.38 -0.13 0.31 -0.01 0.00 0.01 0.07 -0.02 0.02 4 6 0.01 0.08 0.04 -0.01 0.00 -0.02 -0.04 0.04 -0.04 5 1 -0.12 0.31 -0.02 -0.05 0.09 -0.05 -0.09 0.26 -0.15 6 6 -0.02 0.08 -0.05 0.01 0.00 0.02 -0.04 -0.04 -0.04 7 1 0.13 0.33 0.02 0.06 0.10 0.05 -0.08 -0.26 -0.14 8 6 -0.03 -0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 0.05 9 1 0.22 0.22 0.03 -0.04 -0.07 -0.04 0.27 0.08 -0.01 10 1 -0.39 -0.13 -0.31 0.01 0.00 -0.01 0.07 0.02 0.02 11 1 0.01 0.00 0.00 0.09 -0.45 -0.15 0.00 0.36 0.10 12 6 0.00 0.00 0.00 0.04 0.00 0.13 0.02 0.16 0.00 13 1 0.01 -0.01 0.00 -0.14 0.45 -0.07 -0.07 0.37 -0.06 14 6 0.00 0.00 0.00 -0.04 0.00 -0.12 0.02 -0.16 -0.01 15 1 -0.01 -0.01 0.00 0.14 0.46 0.08 -0.07 -0.35 -0.06 16 1 -0.01 0.00 0.00 -0.09 -0.44 0.14 0.00 -0.38 0.10 25 26 27 A A A Frequencies -- 1281.3420 1326.8976 1454.9294 Red. masses -- 1.4708 1.5036 1.2177 Frc consts -- 1.4227 1.5598 1.5187 IR Inten -- 0.2750 1.5219 0.8210 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 2 1 0.25 -0.27 0.14 -0.19 0.23 -0.12 0.10 -0.36 0.10 3 1 -0.05 -0.01 0.04 0.03 0.02 -0.08 0.20 -0.04 0.40 4 6 -0.05 -0.02 -0.08 0.05 -0.01 0.06 -0.05 0.06 -0.06 5 1 -0.23 0.42 -0.24 0.21 -0.41 0.22 0.11 -0.34 0.09 6 6 0.05 -0.02 0.08 0.05 0.01 0.06 0.05 0.06 0.06 7 1 0.23 0.42 0.24 0.21 0.41 0.22 -0.11 -0.34 -0.09 8 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 9 1 -0.25 -0.27 -0.14 -0.19 -0.23 -0.12 -0.10 -0.36 -0.10 10 1 0.05 -0.01 -0.04 0.03 -0.02 -0.08 -0.20 -0.05 -0.40 11 1 -0.02 0.09 0.03 0.08 0.21 0.05 0.01 0.00 0.00 12 6 -0.01 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 0.00 13 1 0.08 -0.12 0.00 0.05 0.20 -0.09 0.01 0.00 0.00 14 6 0.01 0.00 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 15 1 -0.08 -0.12 0.00 0.05 -0.20 -0.09 -0.01 0.00 0.00 16 1 0.02 0.09 -0.03 0.08 -0.21 0.05 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4658 1514.3319 1567.9414 Red. masses -- 1.1082 1.6330 1.4337 Frc consts -- 1.4544 2.2063 2.0767 IR Inten -- 1.1756 6.8594 2.5583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.03 -0.05 0.04 2 1 0.01 0.00 0.00 0.08 -0.30 0.05 -0.03 0.32 -0.09 3 1 0.00 0.00 0.00 0.27 -0.05 0.41 -0.10 -0.02 -0.25 4 6 0.00 0.00 0.00 -0.02 0.16 -0.01 -0.02 0.05 -0.02 5 1 0.00 0.01 0.00 0.15 -0.22 0.13 0.04 -0.06 0.01 6 6 0.00 0.00 0.00 -0.02 -0.16 -0.01 -0.02 -0.05 -0.02 7 1 0.00 0.01 0.00 0.15 0.22 0.13 0.04 0.06 0.01 8 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.03 0.05 0.04 9 1 -0.01 0.00 0.00 0.07 0.30 0.05 -0.03 -0.32 -0.08 10 1 0.00 0.00 0.00 0.27 0.05 0.41 -0.10 0.02 -0.26 11 1 0.19 0.40 0.24 -0.09 -0.10 -0.06 -0.18 -0.27 -0.20 12 6 -0.01 -0.07 0.00 0.02 0.01 0.00 0.02 0.10 -0.01 13 1 0.02 0.39 -0.31 -0.03 -0.11 0.10 -0.03 -0.27 0.27 14 6 0.01 -0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 -0.01 15 1 -0.02 0.38 0.31 -0.03 0.11 0.10 -0.03 0.27 0.27 16 1 -0.19 0.40 -0.24 -0.09 0.11 -0.06 -0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1613.4408 1617.2526 3152.8319 Red. masses -- 2.4778 2.3652 1.0816 Frc consts -- 3.8004 3.6447 6.3344 IR Inten -- 1.3623 0.6236 4.0398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 2 1 0.06 -0.36 0.07 -0.06 0.39 -0.03 -0.02 -0.03 -0.06 3 1 0.07 0.06 0.21 -0.16 -0.08 -0.33 -0.01 0.20 0.02 4 6 0.06 -0.16 0.04 -0.11 0.10 -0.11 0.03 0.03 0.04 5 1 -0.10 0.14 -0.05 0.09 -0.37 0.04 -0.34 -0.31 -0.49 6 6 0.06 0.16 0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 7 1 -0.10 -0.15 -0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 8 6 -0.06 -0.09 -0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 9 1 0.06 0.36 0.07 0.05 0.38 0.03 0.02 -0.03 0.06 10 1 0.07 -0.07 0.22 0.16 -0.08 0.33 0.01 0.19 -0.02 11 1 -0.11 -0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 0.02 12 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.04 -0.21 0.23 0.01 0.00 -0.01 -0.02 -0.02 -0.03 14 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 0.21 0.23 -0.01 0.00 0.01 0.02 -0.02 0.03 16 1 -0.11 0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 34 35 36 A A A Frequencies -- 3162.1860 3163.2170 3170.4826 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2061 6.2763 6.2880 IR Inten -- 3.1175 23.2405 26.7638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.03 0.02 0.02 -0.03 0.03 2 1 -0.05 -0.06 -0.14 -0.10 -0.12 -0.29 -0.12 -0.15 -0.35 3 1 -0.01 0.16 0.02 -0.02 0.47 0.06 -0.03 0.50 0.06 4 6 0.00 0.00 -0.01 0.02 0.02 0.02 -0.01 0.00 -0.01 5 1 0.04 0.04 0.06 -0.19 -0.18 -0.28 0.09 0.08 0.13 6 6 0.01 0.00 0.01 0.02 -0.02 0.02 0.01 0.00 0.01 7 1 -0.06 0.05 -0.09 -0.19 0.18 -0.27 -0.08 0.07 -0.12 8 6 0.00 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.03 -0.03 9 1 0.04 -0.05 0.11 -0.10 0.12 -0.29 0.12 -0.15 0.35 10 1 0.01 0.12 -0.02 -0.02 -0.48 0.06 0.02 0.51 -0.06 11 1 0.05 -0.18 0.33 -0.01 0.04 -0.06 -0.02 0.07 -0.12 12 6 0.02 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.24 -0.26 -0.40 0.05 0.05 0.08 0.08 0.08 0.13 14 6 -0.02 0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 15 1 0.25 -0.27 0.41 0.02 -0.03 0.04 -0.08 0.09 -0.14 16 1 -0.05 -0.19 -0.34 0.00 -0.02 -0.03 0.02 0.07 0.13 37 38 39 A A A Frequencies -- 3174.4029 3177.5187 3239.0311 Red. masses -- 1.0665 1.0831 1.1144 Frc consts -- 6.3317 6.4429 6.8884 IR Inten -- 10.5559 7.6160 1.0166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.02 2 1 -0.01 -0.02 -0.04 -0.09 -0.11 -0.26 0.06 0.07 0.17 3 1 0.00 -0.01 0.00 -0.02 0.27 0.03 -0.01 0.16 0.02 4 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 0.10 0.09 0.14 0.28 0.26 0.40 0.01 0.01 0.02 6 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 7 1 0.09 -0.09 0.14 0.28 -0.26 0.40 -0.01 0.01 -0.02 8 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 9 1 -0.01 0.01 -0.03 -0.09 0.11 -0.26 -0.06 0.06 -0.16 10 1 0.00 0.02 0.00 -0.01 -0.28 0.03 0.01 0.15 -0.01 11 1 -0.05 0.20 -0.36 0.01 -0.05 0.10 0.06 -0.27 0.46 12 6 -0.02 -0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 13 1 0.25 0.27 0.41 -0.06 -0.07 -0.10 0.17 0.19 0.27 14 6 -0.02 0.04 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 15 1 0.24 -0.26 0.39 -0.06 0.06 -0.10 -0.17 0.20 -0.28 16 1 -0.05 -0.20 -0.35 0.01 0.05 0.09 -0.06 -0.28 -0.47 40 41 42 A A A Frequencies -- 3244.7714 3247.2284 3263.3663 Red. masses -- 1.1144 1.1141 1.1168 Frc consts -- 6.9129 6.9212 7.0073 IR Inten -- 8.1922 15.9741 22.2810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.05 -0.01 -0.04 -0.04 0.00 0.01 0.01 2 1 0.18 0.20 0.51 0.15 0.17 0.44 -0.02 -0.02 -0.06 3 1 -0.03 0.45 0.04 -0.02 0.36 0.03 0.00 -0.04 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.04 0.06 0.03 0.03 0.04 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.03 0.05 -0.04 0.03 -0.05 0.00 0.00 -0.01 8 6 -0.01 0.05 -0.04 0.01 -0.05 0.05 0.00 -0.01 0.01 9 1 0.16 -0.18 0.46 -0.18 0.19 -0.50 -0.02 0.02 -0.06 10 1 -0.02 -0.40 0.04 0.02 0.41 -0.04 0.00 0.05 0.00 11 1 -0.01 0.05 -0.08 -0.02 0.09 -0.16 -0.06 0.29 -0.48 12 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 0.07 13 1 -0.02 -0.02 -0.03 -0.07 -0.08 -0.11 -0.19 -0.22 -0.31 14 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 15 1 -0.01 0.01 -0.01 0.07 -0.08 0.12 -0.19 0.22 -0.31 16 1 -0.01 -0.03 -0.05 0.02 0.10 0.17 -0.06 -0.28 -0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.77697 521.95691 800.17345 X 0.99977 -0.00017 0.02153 Y 0.00017 1.00000 0.00005 Z -0.02153 -0.00005 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16594 0.10824 Rotational constants (GHZ): 4.34065 3.45764 2.25544 1 imaginary frequencies ignored. Zero-point vibrational energy 369072.7 (Joules/Mol) 88.21049 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.61 293.28 409.33 542.79 582.26 (Kelvin) 705.57 850.62 897.87 1002.62 1125.74 1172.73 1230.63 1309.69 1369.18 1397.74 1416.51 1427.89 1454.53 1462.92 1597.49 1603.61 1806.35 1813.49 1843.56 1909.11 2093.32 2147.32 2178.78 2255.92 2321.38 2326.86 4536.22 4549.67 4551.16 4561.61 4567.25 4571.73 4660.24 4668.50 4672.03 4695.25 Zero-point correction= 0.140572 (Hartree/Particle) Thermal correction to Energy= 0.146989 Thermal correction to Enthalpy= 0.147934 Thermal correction to Gibbs Free Energy= 0.111007 Sum of electronic and zero-point Energies= -234.403323 Sum of electronic and thermal Energies= -234.396906 Sum of electronic and thermal Enthalpies= -234.395962 Sum of electronic and thermal Free Energies= -234.432889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.237 24.804 77.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.460 18.842 11.936 Vibration 1 0.614 1.917 2.860 Vibration 2 0.640 1.834 2.098 Vibration 3 0.683 1.702 1.506 Vibration 4 0.748 1.519 1.050 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.683 Vibration 7 0.949 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.872153D-51 -51.059408 -117.568631 Total V=0 0.397426D+14 13.599256 31.313444 Vib (Bot) 0.200036D-63 -63.698891 -146.672117 Vib (Bot) 1 0.149723D+01 0.175290 0.403619 Vib (Bot) 2 0.976744D+00 -0.010219 -0.023530 Vib (Bot) 3 0.674178D+00 -0.171225 -0.394261 Vib (Bot) 4 0.480174D+00 -0.318601 -0.733607 Vib (Bot) 5 0.438907D+00 -0.357628 -0.823469 Vib (Bot) 6 0.337991D+00 -0.471095 -1.084735 Vib (Bot) 7 0.254846D+00 -0.593723 -1.367097 Vib (V=0) 0.911533D+01 0.959773 2.209958 Vib (V=0) 1 0.207851D+01 0.317753 0.731653 Vib (V=0) 2 0.159728D+01 0.203382 0.468304 Vib (V=0) 3 0.133935D+01 0.126896 0.292188 Vib (V=0) 4 0.119323D+01 0.076724 0.176664 Vib (V=0) 5 0.116531D+01 0.066442 0.152988 Vib (V=0) 6 0.110352D+01 0.042781 0.098506 Vib (V=0) 7 0.106120D+01 0.025798 0.059401 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149172D+06 5.173686 11.912852 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017650 0.000144445 -0.000030166 2 1 0.000003307 0.000013394 -0.000008818 3 1 -0.000013123 -0.000080330 -0.000014678 4 6 -0.000002710 -0.000053052 0.000010663 5 1 -0.000001018 0.000000305 -0.000000247 6 6 -0.000008700 0.000070850 0.000000324 7 1 0.000004500 -0.000024610 -0.000000550 8 6 -0.000018295 -0.000067698 0.000015559 9 1 0.000003732 0.000004790 0.000012604 10 1 0.000001246 0.000033048 0.000019942 11 1 -0.000004410 0.000008237 -0.000003941 12 6 0.000019409 -0.000062626 -0.000075833 13 1 -0.000015008 -0.000015202 0.000002522 14 6 0.000030655 0.000059036 0.000036438 15 1 -0.000024718 -0.000016984 0.000016205 16 1 0.000007483 -0.000013602 0.000019977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144445 RMS 0.000036191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035954 RMS 0.000009978 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01504 0.00080 0.00254 0.00573 0.00808 Eigenvalues --- 0.00817 0.00936 0.01036 0.01075 0.01256 Eigenvalues --- 0.01399 0.01474 0.01604 0.01764 0.01828 Eigenvalues --- 0.02530 0.02700 0.03317 0.04397 0.05225 Eigenvalues --- 0.05725 0.06554 0.07729 0.08098 0.08782 Eigenvalues --- 0.09365 0.12048 0.12706 0.26038 0.27293 Eigenvalues --- 0.28232 0.29164 0.29394 0.30313 0.30592 Eigenvalues --- 0.31804 0.33170 0.35259 0.35351 0.38912 Eigenvalues --- 0.43063 0.49810 Eigenvectors required to have negative eigenvalues: R4 R17 R8 R20 R13 1 0.36198 0.34499 0.26116 0.24443 0.19938 R5 R6 R18 R16 D59 1 0.18592 0.18038 0.17275 0.17023 0.17010 Angle between quadratic step and forces= 66.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00239322 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04857 0.00000 0.00000 -0.00005 -0.00004 2.04853 R2 2.05470 -0.00001 0.00000 0.00001 0.00002 2.05472 R3 2.61359 0.00002 0.00000 -0.00001 -0.00001 2.61358 R4 4.29209 -0.00002 0.00000 0.00201 0.00200 4.29409 R5 4.78101 0.00000 0.00000 0.00372 0.00372 4.78472 R6 4.80078 -0.00002 0.00000 -0.00109 -0.00109 4.79969 R7 4.58385 -0.00002 0.00000 -0.00151 -0.00152 4.58234 R8 5.19826 0.00002 0.00000 0.00482 0.00482 5.20308 R9 2.05808 0.00000 0.00000 0.00001 0.00001 2.05809 R10 2.65918 0.00000 0.00000 0.00002 0.00002 2.65920 R11 2.05809 0.00000 0.00000 -0.00001 -0.00001 2.05809 R12 2.61359 -0.00001 0.00000 -0.00001 0.00000 2.61359 R13 5.48422 -0.00001 0.00000 -0.00326 -0.00326 5.48095 R14 2.04847 0.00000 0.00000 0.00005 0.00005 2.04853 R15 2.05468 0.00001 0.00000 0.00003 0.00003 2.05471 R16 4.79819 0.00000 0.00000 0.00146 0.00146 4.79965 R17 4.29616 0.00001 0.00000 -0.00214 -0.00214 4.29402 R18 4.79021 -0.00001 0.00000 -0.00557 -0.00557 4.78464 R19 4.58228 0.00000 0.00000 0.00003 0.00003 4.58231 R20 5.20614 0.00000 0.00000 -0.00313 -0.00313 5.20301 R21 2.04877 0.00001 0.00000 0.00005 0.00006 2.04883 R22 2.05278 0.00001 0.00000 0.00000 0.00000 2.05278 R23 2.61918 -0.00001 0.00000 -0.00007 -0.00007 2.61911 R24 2.05281 -0.00001 0.00000 -0.00003 -0.00002 2.05278 R25 2.04891 -0.00001 0.00000 -0.00009 -0.00009 2.04883 A1 1.99816 0.00000 0.00000 0.00000 0.00000 1.99816 A2 2.10594 0.00000 0.00000 -0.00001 -0.00001 2.10593 A3 1.21659 -0.00001 0.00000 -0.00353 -0.00353 1.21306 A4 1.90850 0.00000 0.00000 -0.00219 -0.00220 1.90631 A5 2.09537 -0.00002 0.00000 -0.00052 -0.00053 2.09485 A6 1.60069 0.00004 0.00000 0.00391 0.00391 1.60461 A7 1.54670 0.00002 0.00000 -0.00013 -0.00013 1.54658 A8 1.78396 0.00001 0.00000 0.00104 0.00104 1.78500 A9 2.22267 0.00001 0.00000 0.00021 0.00019 2.22287 A10 1.63844 0.00002 0.00000 0.00333 0.00333 1.64177 A11 0.73938 0.00000 0.00000 -0.00017 -0.00017 0.73921 A12 2.07123 0.00000 0.00000 -0.00008 -0.00008 2.07115 A13 2.12963 0.00000 0.00000 0.00024 0.00024 2.12987 A14 2.05806 0.00000 0.00000 -0.00013 -0.00013 2.05793 A15 2.05793 0.00000 0.00000 0.00000 0.00000 2.05793 A16 2.12992 0.00000 0.00000 -0.00006 -0.00006 2.12986 A17 1.56677 -0.00001 0.00000 0.00038 0.00037 1.56714 A18 2.07098 0.00001 0.00000 0.00017 0.00017 2.07115 A19 2.11838 0.00001 0.00000 -0.00041 -0.00041 2.11797 A20 2.10594 0.00000 0.00000 -0.00002 -0.00002 2.10592 A21 2.09453 0.00001 0.00000 0.00032 0.00032 2.09485 A22 1.64433 -0.00001 0.00000 -0.00257 -0.00257 1.64176 A23 2.22261 -0.00001 0.00000 0.00028 0.00027 2.22289 A24 1.99827 0.00000 0.00000 -0.00011 -0.00011 1.99816 A25 1.90497 0.00000 0.00000 0.00137 0.00136 1.90633 A26 1.21069 0.00000 0.00000 0.00240 0.00241 1.21309 A27 1.54562 -0.00001 0.00000 0.00096 0.00097 1.54659 A28 1.60734 -0.00001 0.00000 -0.00275 -0.00275 1.60459 A29 0.73892 0.00000 0.00000 0.00030 0.00030 0.73922 A30 0.81187 0.00000 0.00000 0.00042 0.00042 0.81229 A31 0.77598 0.00000 0.00000 0.00057 0.00057 0.77655 A32 1.45582 -0.00001 0.00000 -0.00071 -0.00070 1.45511 A33 2.06481 -0.00001 0.00000 -0.00118 -0.00118 2.06362 A34 1.57213 0.00002 0.00000 0.00234 0.00234 1.57447 A35 1.90374 0.00002 0.00000 0.00072 0.00071 1.90446 A36 0.70966 0.00000 0.00000 0.00034 0.00034 0.71000 A37 2.03890 0.00000 0.00000 0.00244 0.00244 2.04134 A38 1.30265 -0.00001 0.00000 -0.00008 -0.00007 1.30258 A39 1.72794 0.00001 0.00000 -0.00166 -0.00166 1.72628 A40 1.35569 0.00000 0.00000 0.00301 0.00301 1.35870 A41 1.40958 -0.00002 0.00000 -0.00368 -0.00368 1.40590 A42 2.29391 0.00002 0.00000 0.00128 0.00127 2.29518 A43 2.01012 0.00000 0.00000 -0.00017 -0.00017 2.00995 A44 2.09540 0.00000 0.00000 -0.00010 -0.00010 2.09531 A45 2.09417 0.00000 0.00000 -0.00001 -0.00001 2.09416 A46 1.90501 -0.00002 0.00000 -0.00056 -0.00056 1.90444 A47 0.71047 0.00000 0.00000 -0.00048 -0.00048 0.70999 A48 1.72440 -0.00001 0.00000 0.00188 0.00188 1.72629 A49 1.30380 0.00000 0.00000 -0.00123 -0.00123 1.30257 A50 2.04345 0.00000 0.00000 -0.00213 -0.00213 2.04132 A51 2.29651 -0.00002 0.00000 -0.00134 -0.00135 2.29516 A52 1.40279 0.00002 0.00000 0.00314 0.00315 1.40594 A53 1.36150 0.00000 0.00000 -0.00282 -0.00282 1.35868 A54 2.09436 -0.00001 0.00000 -0.00021 -0.00021 2.09416 A55 2.09487 0.00002 0.00000 0.00044 0.00044 2.09531 A56 2.00970 0.00000 0.00000 0.00025 0.00025 2.00995 D1 -2.80329 0.00001 0.00000 0.00043 0.00043 -2.80285 D2 0.57823 0.00001 0.00000 0.00030 0.00030 0.57853 D3 -0.11331 -0.00003 0.00000 -0.00092 -0.00092 -0.11423 D4 -3.01498 -0.00003 0.00000 -0.00106 -0.00105 -3.01603 D5 1.88947 0.00000 0.00000 0.00185 0.00185 1.89132 D6 -1.01220 0.00000 0.00000 0.00172 0.00172 -1.01048 D7 1.96391 0.00001 0.00000 0.00518 0.00517 1.96909 D8 -0.93775 0.00001 0.00000 0.00504 0.00504 -0.93271 D9 1.46879 0.00000 0.00000 0.00081 0.00082 1.46961 D10 -1.43288 0.00000 0.00000 0.00068 0.00069 -1.43219 D11 0.86970 -0.00001 0.00000 -0.00637 -0.00637 0.86334 D12 2.90312 0.00000 0.00000 0.00042 0.00042 2.90354 D13 0.00016 -0.00001 0.00000 -0.00014 -0.00014 0.00001 D14 0.70493 -0.00001 0.00000 0.00067 0.00067 0.70560 D15 -0.00028 0.00000 0.00000 0.00028 0.00028 0.00000 D16 -2.90324 -0.00001 0.00000 -0.00028 -0.00028 -2.90352 D17 -2.19846 -0.00001 0.00000 0.00053 0.00053 -2.19793 D18 -0.57890 0.00001 0.00000 0.00035 0.00035 -0.57855 D19 3.01616 -0.00001 0.00000 -0.00011 -0.00012 3.01604 D20 1.43196 0.00000 0.00000 0.00024 0.00023 1.43219 D21 0.92895 0.00000 0.00000 0.00379 0.00379 0.93274 D22 2.80304 0.00000 0.00000 -0.00020 -0.00020 2.80284 D23 0.11491 -0.00002 0.00000 -0.00066 -0.00066 0.11425 D24 -1.46928 -0.00001 0.00000 -0.00031 -0.00032 -1.46960 D25 -1.97229 -0.00001 0.00000 0.00324 0.00324 -1.96905 D26 -1.78277 0.00000 0.00000 0.00053 0.00053 -1.78224 D27 -2.79941 0.00000 0.00000 0.00056 0.00055 -2.79886 D28 2.10321 0.00000 0.00000 -0.00451 -0.00451 2.09870 D29 -2.17121 -0.00001 0.00000 -0.00523 -0.00523 -2.17644 D30 0.00413 0.00000 0.00000 -0.00414 -0.00414 -0.00001 D31 2.35227 0.00001 0.00000 0.00042 0.00042 2.35269 D32 1.33562 0.00001 0.00000 0.00045 0.00045 1.33607 D33 -0.04494 0.00000 0.00000 -0.00462 -0.00461 -0.04955 D34 1.96382 0.00000 0.00000 -0.00534 -0.00533 1.95849 D35 -2.14402 0.00001 0.00000 -0.00425 -0.00425 -2.14827 D36 -0.36640 0.00000 0.00000 0.00442 0.00443 -0.36198 D37 -0.80465 0.00000 0.00000 0.00321 0.00322 -0.80143 D38 -0.32708 0.00001 0.00000 0.00721 0.00720 -0.31988 D39 -2.15477 0.00001 0.00000 0.00359 0.00360 -2.15117 D40 1.43689 0.00000 0.00000 0.00230 0.00230 1.43919 D41 -0.00658 0.00000 0.00000 0.00660 0.00660 0.00003 D42 -0.44483 0.00000 0.00000 0.00539 0.00540 -0.43943 D43 0.03274 0.00001 0.00000 0.00939 0.00938 0.04212 D44 -1.79495 0.00001 0.00000 0.00577 0.00578 -1.78917 D45 1.79672 0.00000 0.00000 0.00448 0.00448 1.80119 D46 0.43386 0.00000 0.00000 0.00562 0.00561 0.43948 D47 -0.00439 0.00000 0.00000 0.00441 0.00441 0.00002 D48 0.47319 0.00001 0.00000 0.00840 0.00839 0.48158 D49 -1.35451 0.00001 0.00000 0.00479 0.00478 -1.34972 D50 2.23716 0.00000 0.00000 0.00349 0.00349 2.24065 D51 -0.05139 0.00001 0.00000 0.00934 0.00934 -0.04205 D52 -0.48965 0.00001 0.00000 0.00813 0.00814 -0.48151 D53 -0.01207 0.00001 0.00000 0.01212 0.01212 0.00005 D54 -1.83976 0.00001 0.00000 0.00851 0.00852 -1.83125 D55 1.75190 0.00001 0.00000 0.00721 0.00722 1.75912 D56 -1.80503 0.00000 0.00000 0.00387 0.00387 -1.80116 D57 -2.24328 -0.00001 0.00000 0.00265 0.00266 -2.24062 D58 -1.76571 0.00000 0.00000 0.00665 0.00664 -1.75906 D59 2.68978 0.00000 0.00000 0.00304 0.00304 2.69282 D60 -0.00174 0.00000 0.00000 0.00174 0.00174 0.00000 D61 1.78461 0.00000 0.00000 0.00461 0.00461 1.78922 D62 1.34636 0.00000 0.00000 0.00340 0.00340 1.34976 D63 1.82394 0.00001 0.00000 0.00739 0.00738 1.83132 D64 -0.00376 0.00001 0.00000 0.00378 0.00378 0.00002 D65 -2.69528 0.00000 0.00000 0.00248 0.00248 -2.69280 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.011757 0.001800 NO RMS Displacement 0.002393 0.001200 NO Predicted change in Energy=-9.488445D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\15-Feb-2011 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\Title Card Required\\0,1\C,0.0045949254,-0.0359748533,0.006645615\ H,-0.0547283378,-0.0547857981,1.0889133447\H,1.013587462,-0.1145878013 ,-0.3908168008\C,-1.0761257957,-0.4210366722,-0.7657563045\H,-0.903492 5989,-0.6984373543,-1.8046789167\C,-2.4035897905,-0.1992817487,-0.3548 812458\H,-3.1929069554,-0.3157408794,-1.0961934679\C,-2.7067584421,0.4 17021762,0.8455758407\H,-2.0704290551,0.2816642624,1.7126573472\H,-3.7 364312031,0.6773991684,1.0783436953\H,-2.3860163411,2.7656868064,-0.06 43047737\C,-1.6444738513,2.4170322473,0.6455986195\H,-1.8540747425,2.6 515886066,1.6853434329\C,-0.33915784,2.1975415892,0.2345122345\H,0.474 385641,2.2635369114,0.9513359517\H,-0.0587743184,2.3728369793,-0.79807 12098\\Version=EM64L-G09RevB.01\State=1-A\HF=-234.5438956\RMSD=2.446e- 09\RMSF=3.619e-05\ZeroPoint=0.1405724\Thermal=0.1469894\Dipole=0.04123 26,0.1404148,0.0522654\DipoleDeriv=0.0814585,0.0301746,-0.0303355,-0.0 470234,0.0716657,0.0606504,0.0105775,0.0140004,0.0480727,0.018053,0.01 29761,0.042042,0.0239238,0.0552484,-0.0164107,0.0000877,0.0184898,-0.0 867544,-0.0986818,0.0242517,0.0413299,0.0728705,0.066407,-0.0295893,0. 0473976,-0.0007723,0.0386926,-0.0534233,-0.0997342,-0.0348025,0.136625 8,-0.2570505,0.0042929,-0.122236,0.0494565,0.1282369,0.0394168,0.01012 29,0.0218016,-0.0083172,0.0988345,-0.033381,0.0323596,-0.094781,-0.122 8948,0.0516711,0.0231328,0.0883445,-0.1896007,-0.2255888,0.0796314,0.1 623973,-0.0413776,-0.0075164,-0.0493034,-0.0251225,-0.0842283,0.023231 ,0.1019424,-0.0209366,-0.1108702,-0.0554527,-0.0374216,0.095278,-0.022 975,0.0160837,0.0649455,0.0617249,0.0179077,-0.0277999,0.0356558,0.043 7709,-0.0369876,0.0217068,-0.0759371,-0.0033443,0.060322,0.0148458,-0. 0270522,0.0232609,-0.036501,-0.1083704,0.039178,0.0523265,-0.0183102,0 .079119,-0.0028135,0.0506433,-0.0053998,0.0352232,-0.0147765,0.0623305 ,-0.0358212,0.0385386,0.0223141,0.015859,-0.0564024,0.0109849,-0.02212 72,0.0360238,-0.1057892,-0.0149305,-0.0177359,-0.1457834,-0.034598,0.0 779376,0.0350585,0.0836579,0.0452022,0.0466776,0.0157747,0.0581405,0.0 457607,-0.0505213,0.0274318,-0.0306945,-0.0785771,0.0365062,0.0531841, 0.0394877,-0.0665738,-0.1617053,-0.0285633,-0.038617,0.0013928,0.10163 79,-0.049373,-0.0323414,-0.056184,-0.0540773,0.0806089,0.0013459,-0.06 18764,0.0141571,-0.01758,0.0073065,-0.0377728,0.0150485,-0.0132929,0.0 461804,0.0222808,0.0360216,0.0260213,-0.0699196\Polar=79.7760699,2.072 4157,67.773491,-4.2159249,13.6891879,59.8090564\PG=C01 [X(C6H10)]\NIma g=1\\0.70813424,0.04561695,0.07831198,0.02669335,0.04424849,0.66066324 ,-0.05995145,-0.00396303,0.01892854,0.05626544,0.00353333,-0.01537285, 0.01350431,0.00234677,0.03075444,0.01890961,0.00035310,-0.34403172,-0. 02060441,0.00218851,0.36397826,-0.29894479,0.01519733,0.09795497,0.000 90864,-0.00014243,-0.00078942,0.31704341,0.02315689,-0.03297052,-0.011 39283,-0.00107324,0.00111504,-0.00015004,-0.01766739,0.02897092,0.1004 0409,-0.01158421,-0.09795124,0.02774306,-0.00294296,-0.00780182,-0.105 20240,0.01202007,0.09585595,-0.27609393,-0.01631360,-0.10902477,0.0096 5662,-0.01098743,0.00190674,-0.01824057,-0.01133417,-0.01876952,0.6765 4643,-0.07288402,-0.06628791,-0.05787368,0.00090267,-0.00045422,-0.001 15258,0.00396020,0.00344049,0.00284539,0.01429752,0.20067758,-0.141751 11,-0.04852043,-0.20914968,-0.02472175,-0.01485550,-0.01484497,0.01206 485,0.00550269,0.00961460,0.01418699,0.17353165,0.65321516,0.00582042, -0.00423789,-0.02686920,-0.00323110,-0.00244089,-0.00270172,0.00108607 ,0.00051490,0.00025339,-0.06535933,0.00724676,0.04189183,0.06832774,0. 00329334,0.00462676,-0.00737859,-0.00172183,0.00606354,-0.00039305,0.0 0038254,-0.00465824,0.00112084,0.00454311,-0.05472619,-0.07032652,-0.0 1075119,0.04712177,0.00329423,-0.00422282,-0.01567508,-0.00218467,-0.0 0342292,-0.00027591,-0.00038581,0.00185674,0.00090349,0.04389536,-0.07 401823,-0.30430959,-0.04451099,0.08154110,0.32381119,-0.05594393,-0.03 790135,-0.02039112,-0.00095863,0.00626352,0.00200757,-0.00151554,-0.00 034673,-0.00270985,-0.29037023,0.03830471,0.08767284,-0.00191689,0.004 07299,-0.00201144,0.66543367,0.00105108,0.01647963,0.00851977,0.000425 20,-0.00584158,-0.00083658,-0.00234590,0.00505994,-0.00229088,0.029548 49,-0.06438106,-0.02879220,0.00885473,0.00026136,-0.00203850,-0.053254 27,0.22352139,0.00541288,0.03442215,0.03398046,0.00183721,-0.00436189, -0.00013117,-0.00342473,-0.00568172,-0.00086917,0.01176658,-0.01881998 ,-0.13796658,0.03091782,-0.00510511,-0.00660445,0.03477604,0.19150374, 0.64150890,-0.00384079,0.00241471,0.00372314,0.00017468,0.00010993,-0. 00011390,-0.00111853,-0.00088171,-0.00085959,-0.01973298,-0.00438408,- 0.02266679,0.00108837,-0.00052136,0.00038931,-0.20011039,-0.01643706,- 0.13558270,0.21387725,0.00244201,0.00673416,-0.00164646,-0.00036813,-0 .00078846,0.00016720,0.00021924,0.00050848,0.00005859,0.00093540,0.003 48975,0.00574323,-0.00027888,-0.00327521,0.00099773,-0.01234143,-0.044 16455,-0.02842051,0.01799449,0.03344889,0.00139811,-0.00174488,0.00024 473,0.00033126,0.00012172,-0.00002004,0.00043478,0.00012665,0.00026405 ,0.00997788,0.00097919,0.00797248,-0.00018541,0.00116848,0.00086867,-0 .13834034,-0.02923755,-0.18011080,0.14604771,0.03324207,0.19195606,-0. 00796799,-0.00835194,0.00115793,-0.00149836,0.00122680,0.00081616,0.00 026093,0.00162253,-0.00022031,-0.00023133,0.01234723,0.03133766,-0.005 54392,0.00108035,0.00202425,-0.12629628,0.05149811,0.06661214,0.007633 03,-0.00998052,-0.02118618,0.60852708,-0.01535079,-0.03970678,-0.01916 154,-0.00004925,0.00676610,-0.00056428,-0.00007794,-0.00078254,-0.0007 1534,0.06122914,-0.00349034,-0.00347172,0.00083146,0.00728399,-0.00127 419,0.00669940,-0.09520241,-0.09822170,0.00078939,0.00594719,-0.001780 73,-0.17676079,0.15548101,-0.01302142,-0.01910030,-0.01301020,-0.00251 999,0.00351419,0.00097687,-0.00066359,0.00045358,-0.00127519,0.0518884 5,-0.00990492,-0.00168239,-0.00015496,-0.00047495,0.00141038,0.0274233 7,-0.12681009,-0.33006478,0.00722062,-0.00907261,-0.01881845,0.0056877 4,0.12141537,0.68308857,0.00092732,0.00194008,0.00387945,-0.00156536,0 .00040176,-0.00028811,0.00025053,-0.00014908,-0.00004725,-0.00521406,- 0.00103742,-0.00005142,0.00004419,0.00011079,-0.00029851,0.01086219,-0 .00493063,0.00031697,0.00092797,0.00282708,0.00034297,-0.15596272,0.03 455001,-0.13387684,0.16457931,0.00280105,0.00613706,0.00183479,0.00034 242,0.00066546,0.00002133,-0.00001032,-0.00062900,-0.00001585,-0.00787 401,-0.00312858,0.00052711,-0.00027160,-0.00080427,0.00035274,-0.00500 504,-0.00052070,-0.02095796,0.00180258,0.00448512,-0.00537344,0.035630 57,-0.02439198,0.03428045,-0.02812660,0.03785212,-0.00061847,-0.001051 63,-0.00078092,0.00151610,-0.00029713,0.00023915,0.00007088,-0.0000200 7,0.00067751,0.00029992,0.00012070,0.00138762,0.00009412,-0.00001079,0 .00012293,-0.01981898,0.00423029,-0.01599307,0.00180058,-0.00276893,-0 .00285099,-0.13850198,0.01981239,-0.23902288,0.14936423,-0.02246234,0. 24861071,-0.00031659,-0.00049047,0.00009641,0.00032259,-0.00028507,0.0 0013119,-0.00001493,0.00022494,0.00020368,0.00122170,0.00179547,0.0000 0755,-0.00019073,0.00006595,-0.00005446,-0.00195676,-0.00008933,-0.001 72321,0.00086457,-0.00129860,0.00090739,-0.31257619,0.07316010,0.05423 660,-0.01350913,0.00344387,0.00486128,0.32724004,-0.00129744,-0.000221 40,0.00125905,-0.00016395,-0.00058353,-0.00002693,0.00004888,0.0005850 1,0.00010048,-0.00177774,0.00453696,-0.00595076,0.00113744,0.00016999, -0.00046502,0.01690741,-0.00103999,-0.00178863,-0.00106593,-0.00411526 ,0.00214063,0.06634793,-0.04942838,-0.01676397,0.00315267,0.00020886,- 0.00165434,-0.07715438,0.04844072,-0.00082840,-0.00046179,-0.00126852, 0.00025693,0.00001556,0.00055714,0.00007058,0.00006892,0.00031771,0.00 015045,-0.00419092,-0.00307126,0.00125549,-0.00029502,-0.00032833,0.02 821335,-0.00458930,-0.00222359,0.00007846,0.00168288,0.00057814,0.0511 0649,-0.02058878,-0.06788052,-0.02300784,0.00515704,0.00752288,-0.0587 6348,0.02216473,0.06617294,-0.00090897,-0.00190259,-0.00069455,-0.0000 3275,0.00010773,-0.00002997,0.00005553,0.00015758,-0.00010438,0.001719 36,0.00012239,0.00015092,0.00003066,0.00012077,0.00001443,-0.00111730, 0.00077914,0.00249995,0.00005004,0.00012824,-0.00009403,0.00054444,-0. 00649922,0.00124210,-0.00015237,-0.00019612,-0.00010258,0.00010033,0.0 0021096,-0.00006598,0.19868360,-0.00106851,-0.00490801,-0.00241016,-0. 00006283,0.00096819,-0.00010414,0.00002500,-0.00012889,-0.00013679,0.0 0547965,0.00037215,0.00034110,0.00007779,0.00018611,-0.00007423,-0.004 00992,0.00241244,0.00549988,-0.00014186,0.00013890,-0.00017681,-0.0008 1353,-0.01572275,0.00211266,-0.00016592,-0.00005637,-0.00018833,-0.000 14826,0.00077698,-0.00009651,-0.07372670,0.06095490,0.00057578,-0.0008 8848,-0.00038036,0.00003690,0.00005369,-0.00001597,0.00002293,-0.00014 320,0.00005359,0.00011854,0.00030576,0.00013169,0.00004658,-0.00001685 ,-0.00003878,-0.00014883,-0.00125022,0.00138849,-0.00004027,0.00018146 ,0.00001610,-0.00026760,-0.00125344,-0.00069580,0.00026091,-0.00016433 ,0.00015938,0.00039496,0.00038139,-0.00013857,0.14065906,-0.06442536,0 .19003447,0.01339271,0.05702301,0.02240529,0.00089759,-0.00851937,0.00 147066,-0.00012305,-0.00066216,0.00090432,-0.05415059,-0.00231076,-0.0 0863968,-0.00060855,-0.00273337,0.00064556,0.03339164,-0.02699796,-0.0 4354918,0.00010155,-0.00274496,0.00071963,0.01248380,0.07149772,0.0226 4345,-0.00369615,-0.00970539,0.00305226,-0.00064804,-0.00617044,0.0020 7008,-0.18146044,0.08431785,-0.13268749,0.61005765,0.01177448,0.017472 95,0.00734676,0.00116013,-0.00372233,0.00033302,-0.00008031,-0.0014454 8,0.00061789,-0.02920540,-0.00133904,-0.00437782,-0.00038924,-0.000814 45,0.00036485,0.02160677,-0.02596010,-0.02896083,0.00016132,-0.0016442 6,0.00044285,0.02637190,0.03937794,0.01597113,-0.00673392,-0.01554081, 0.00354320,0.00112766,0.00194525,0.00041250,0.07384225,-0.05575627,0.0 6058971,-0.21067691,0.15464476,-0.00516916,-0.01607103,-0.00836495,-0. 00054718,0.00318804,0.00023973,-0.00008251,0.00025734,-0.00022048,0.01 440143,-0.00383059,0.00300167,0.00011475,0.00087186,-0.00005356,-0.007 53189,0.00050297,0.00740989,-0.00012554,0.00073151,-0.00048768,-0.0044 8982,-0.01268631,-0.01745937,0.00285328,0.00848389,-0.00198487,-0.0002 9252,0.00095533,-0.00030856,-0.13027876,0.05939405,-0.18761981,-0.0008 0533,0.02749890,0.65430985,-0.00113346,-0.00130167,-0.00004465,0.00002 030,0.00019837,-0.00005178,0.00005920,0.00019873,-0.00008016,0.0013920 3,-0.00067494,-0.00006827,-0.00004000,0.00012236,-0.00001453,-0.000894 21,0.00051240,0.00114853,0.00001145,0.00010975,-0.00001957,-0.00034578 ,-0.00370309,-0.00260362,0.00034040,0.00022828,-0.00024732,-0.00024588 ,-0.00000211,-0.00011493,0.00509728,-0.00616625,-0.01914720,-0.0588936 3,0.02274662,0.04427099,0.06285685,-0.00163346,-0.00521324,-0.00234145 ,0.00006588,0.00047849,-0.00004147,0.00005296,-0.00004320,0.00001999,0 .00567375,-0.00098740,0.00059087,0.00002523,0.00035174,-0.00004584,-0. 00314943,0.00108804,0.00427684,-0.00012377,0.00043460,-0.00010374,-0.0 0321746,-0.01216042,-0.00836895,0.00041236,0.00003368,-0.00095505,-0.0 0025946,0.00032677,-0.00001391,-0.00341174,0.00340548,0.01019358,0.031 79206,-0.03947850,-0.06453746,-0.01944987,0.04444361,0.00016494,0.0014 7022,0.00054300,0.00005237,-0.00025017,-0.00003355,-0.00004941,0.00000 561,0.00002180,-0.00121915,0.00002521,-0.00015975,-0.00004549,-0.00004 223,0.00004541,0.00105714,-0.00032891,-0.00047617,-0.00000407,-0.00015 795,0.00020272,-0.00025075,0.00283167,0.00073860,0.00063052,0.00019454 ,0.00098120,-0.00023092,-0.00035687,-0.00006768,0.00515392,-0.00474358 ,-0.01492616,0.04809558,-0.05934760,-0.31993455,-0.05599866,0.06258938 ,0.33657800,-0.02416687,-0.04778489,-0.01619353,-0.00097374,0.00811608 ,-0.00136768,0.00030725,0.00603755,-0.00152744,0.03873744,0.00320898,0 .01005339,0.00030502,0.00199498,-0.00082544,-0.02862541,0.01091865,0.0 2872027,0.00014040,0.00240411,-0.00033410,-0.01763549,-0.04656544,-0.0 1755655,0.00219116,0.00683417,-0.00178720,-0.00031574,0.00024730,-0.00 053709,-0.02016080,-0.00343978,0.00815500,-0.34804993,0.09106142,0.078 85044,-0.00508681,-0.00692547,0.00111562,0.69019384,0.00800571,0.06378 325,0.02994375,0.00303675,-0.02018937,0.00115015,-0.00015957,0.0000233 8,0.00136583,-0.05690977,-0.01821819,-0.01402905,-0.00050565,-0.002335 59,0.00090140,0.03096397,-0.01435742,-0.03062653,0.00024631,-0.0017967 0,0.00029257,0.00625696,0.03664348,0.01752601,-0.00261799,-0.00574342, 0.00197909,0.00010525,-0.00160113,0.00081477,0.00876509,0.00589335,-0. 00287574,0.00315294,-0.07703619,0.00139992,0.00583529,0.00613511,-0.00 150026,0.01950418,0.07519264,0.00516662,0.02474854,-0.00494410,0.00002 227,0.00333123,0.00001294,0.00017483,-0.00298593,0.00058288,-0.0200842 1,-0.00707547,-0.00593904,-0.00019472,-0.00074692,-0.00000030,0.009636 14,-0.00852661,-0.00964634,0.00010087,-0.00076593,0.00018085,0.0059346 6,0.01605238,0.00367263,0.00004716,-0.00177958,0.00094047,0.00023608,- 0.00011235,0.00015553,-0.02045729,0.00604380,0.01022783,0.07317164,-0. 02517023,-0.13292315,0.03180572,-0.00216744,-0.00597620,-0.01178429,-0 .04555819,0.65337056,0.00086210,0.00054637,-0.00058434,0.00005813,-0.0 0003375,0.00049251,0.00001383,-0.00009524,0.00003524,-0.00028422,-0.00 015856,0.00031268,0.00007736,-0.00006524,0.00005705,0.00021258,0.00019 345,0.00004958,-0.00000196,-0.00001340,0.00002700,-0.00050142,0.000459 97,-0.00004952,-0.00006366,-0.00012857,0.00003750,0.00003995,-0.000185 16,0.00004912,-0.00395529,0.00018498,0.00228772,-0.01896075,-0.0000018 0,-0.02178267,0.00153625,-0.00013231,0.00025863,-0.21196151,-0.0138732 8,-0.13968077,0.22508530,-0.00634226,-0.01267919,-0.00783953,-0.000907 75,0.00033083,-0.00064460,0.00031351,0.00026007,-0.00023590,0.00554815 ,-0.00023150,0.00176390,0.00016175,0.00042516,-0.00020882,-0.00473134, 0.00064744,0.00392092,0.00007247,0.00037572,-0.00007323,-0.00145199,-0 .00567895,-0.00249709,0.00008274,0.00055644,-0.00007239,-0.00006050,0. 00003314,0.00003024,0.00358227,0.00608043,-0.00052330,0.01330650,0.004 18989,0.00126087,-0.00183197,-0.00501318,0.00065310,-0.02477356,-0.019 63972,-0.00861917,0.01179898,0.02974587,0.00046805,0.00132830,-0.00020 596,-0.00001037,0.00041251,0.00096698,0.00008134,-0.00039329,-0.000235 75,-0.00063200,0.00014384,0.00024016,0.00004503,-0.00011731,0.00015645 ,0.00039326,-0.00046006,-0.00058258,0.00006809,-0.00002117,-0.00000585 ,0.00093234,0.00077162,0.00025109,-0.00010529,-0.00011559,-0.00000182, 0.00003110,0.00011864,-0.00004294,0.00221825,-0.00031828,0.00040388,0. 00867877,-0.00020212,0.00988712,-0.00028983,0.00022875,0.00141711,-0.1 4257543,-0.00852766,-0.18642853,0.15212591,0.01006526,0.18905710,0.000 13199,-0.00049101,-0.00103692,-0.00009262,0.00010466,0.00021254,-0.000 02799,0.00029660,-0.00002288,0.00040367,-0.00073616,0.00022031,0.00011 069,0.00000579,-0.00003434,-0.00019450,0.00027388,0.00022187,-0.000064 67,-0.00003438,-0.00002710,-0.00088980,-0.00021068,0.00010414,0.000040 39,0.00023470,-0.00002034,-0.00001518,-0.00023546,0.00006679,0.0015066 7,-0.00034171,-0.00026698,-0.00373382,-0.00276496,0.03061449,-0.004674 00,0.00028074,0.00126972,-0.07489881,-0.01180619,0.06590530,0.00784332 ,0.00523301,-0.02142923,0.07455467,-0.00309836,-0.01618588,0.00338732, 0.00003020,-0.00018974,-0.00029965,0.00028421,0.00069454,-0.00022714,0 .00714690,0.00072750,0.00232344,0.00002530,0.00012353,-0.00024401,-0.0 0407925,0.00199757,0.00332131,-0.00003545,0.00022162,-0.00002378,-0.00 180616,-0.00493518,-0.00228052,0.00028406,0.00087638,-0.00020466,-0.00 013717,-0.00003399,-0.00011042,-0.00208003,-0.00461663,-0.00016467,0.0 0943124,0.00510665,-0.00741930,0.00317809,0.00619843,-0.00104216,-0.02 083830,-0.02675351,0.05333188,0.00150356,0.00059755,-0.00291346,0.0101 9117,0.03617117,-0.00109911,-0.00292524,0.00033129,-0.00013626,-0.0001 9919,0.00018408,-0.00027728,0.00047547,0.00006207,0.00113732,-0.001085 37,0.00155987,0.00004347,0.00020504,-0.00003251,-0.00022727,0.00040412 ,0.00038096,-0.00003592,0.00004889,0.00001000,-0.00069276,-0.00116541, -0.00022855,-0.00002022,0.00001721,-0.00000730,-0.00004165,-0.00000139 ,0.00002564,-0.00011108,-0.00071730,0.00140001,0.00182444,0.00093779,- 0.00549129,0.00145528,0.00067588,0.00104621,0.06759403,0.04774394,-0.3 2328603,0.00636437,0.00301974,-0.01487644,-0.07577737,-0.04743418,0.33 892200\\-0.00001765,-0.00014444,0.00003017,-0.00000331,-0.00001339,0.0 0000882,0.00001312,0.00008033,0.00001468,0.00000271,0.00005305,-0.0000 1066,0.00000102,-0.00000030,0.00000025,0.00000870,-0.00007085,-0.00000 032,-0.00000450,0.00002461,0.00000055,0.00001829,0.00006770,-0.0000155 6,-0.00000373,-0.00000479,-0.00001260,-0.00000125,-0.00003305,-0.00001 994,0.00000441,-0.00000824,0.00000394,-0.00001941,0.00006263,0.0000758 3,0.00001501,0.00001520,-0.00000252,-0.00003066,-0.00005904,-0.0000364 4,0.00002472,0.00001698,-0.00001620,-0.00000748,0.00001360,-0.00001998 \\\@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 5 minutes 23.5 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 09:31:44 2011.