Entering Link 1 = C:\G09W\l1.exe PID= 3452. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 16-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\1_5hexadiene\TS\Boat\BOAT_TS_QST2_REOPT.chk ---------------------------------------------------------------- # opt freq b3lyp/6-31g scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,116=-2/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,70=5,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- boat reopt ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.0696 1.2064 -0.17859 C -1.38966 0.0003 0.41393 C -1.07002 -1.20612 -0.17816 C 1.06955 -1.20639 -0.17857 C 1.38968 -0.00031 0.41393 C 1.07006 1.2061 -0.17818 H -1.2757 2.12398 0.33998 H -1.56675 0.00052 1.47566 H 1.56682 -0.0005 1.47564 H 1.09645 1.28102 -1.24951 H 1.27631 2.12338 0.34086 H -1.09566 1.28081 -1.24997 H -1.27649 -2.12341 0.34076 H -1.09629 -1.28097 -1.24949 H 1.09548 -1.28068 -1.24995 H 1.27586 -2.12401 0.33981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 estimate D2E/DX2 ! ! R2 R(1,6) 2.1397 estimate D2E/DX2 ! ! R3 R(1,7) 1.0739 estimate D2E/DX2 ! ! R4 R(1,10) 2.4175 estimate D2E/DX2 ! ! R5 R(1,11) 2.5718 estimate D2E/DX2 ! ! R6 R(1,12) 1.0743 estimate D2E/DX2 ! ! R7 R(2,3) 1.3814 estimate D2E/DX2 ! ! R8 R(2,5) 2.7793 estimate D2E/DX2 ! ! R9 R(2,8) 1.0764 estimate D2E/DX2 ! ! R10 R(3,4) 2.1396 estimate D2E/DX2 ! ! R11 R(3,13) 1.0739 estimate D2E/DX2 ! ! R12 R(3,14) 1.0743 estimate D2E/DX2 ! ! R13 R(3,15) 2.4174 estimate D2E/DX2 ! ! R14 R(3,16) 2.5718 estimate D2E/DX2 ! ! R15 R(4,5) 1.3814 estimate D2E/DX2 ! ! R16 R(4,13) 2.5719 estimate D2E/DX2 ! ! R17 R(4,14) 2.4173 estimate D2E/DX2 ! ! R18 R(4,15) 1.0743 estimate D2E/DX2 ! ! R19 R(4,16) 1.0739 estimate D2E/DX2 ! ! R20 R(5,6) 1.3814 estimate D2E/DX2 ! ! R21 R(5,9) 1.0764 estimate D2E/DX2 ! ! R22 R(6,7) 2.5717 estimate D2E/DX2 ! ! R23 R(6,10) 1.0743 estimate D2E/DX2 ! ! R24 R(6,11) 1.0739 estimate D2E/DX2 ! ! R25 R(6,12) 2.4176 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.3849 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6311 estimate D2E/DX2 ! ! A3 A(2,1,10) 115.1227 estimate D2E/DX2 ! ! A4 A(2,1,11) 115.8506 estimate D2E/DX2 ! ! A5 A(2,1,12) 118.8575 estimate D2E/DX2 ! ! A6 A(7,1,10) 111.0687 estimate D2E/DX2 ! ! A7 A(7,1,11) 76.8727 estimate D2E/DX2 ! ! A8 A(7,1,12) 114.6913 estimate D2E/DX2 ! ! A9 A(10,1,11) 42.3675 estimate D2E/DX2 ! ! A10 A(10,1,12) 65.0265 estimate D2E/DX2 ! ! A11 A(11,1,12) 101.4707 estimate D2E/DX2 ! ! A12 A(1,2,3) 121.6731 estimate D2E/DX2 ! ! A13 A(1,2,5) 76.6144 estimate D2E/DX2 ! ! A14 A(1,2,8) 117.4535 estimate D2E/DX2 ! ! A15 A(3,2,5) 76.6094 estimate D2E/DX2 ! ! A16 A(3,2,8) 117.4536 estimate D2E/DX2 ! ! A17 A(5,2,8) 99.4695 estimate D2E/DX2 ! ! A18 A(2,3,4) 103.3907 estimate D2E/DX2 ! ! A19 A(2,3,13) 119.6285 estimate D2E/DX2 ! ! A20 A(2,3,14) 118.8582 estimate D2E/DX2 ! ! A21 A(2,3,15) 115.1041 estimate D2E/DX2 ! ! A22 A(2,3,16) 115.8779 estimate D2E/DX2 ! ! A23 A(13,3,14) 114.6869 estimate D2E/DX2 ! ! A24 A(13,3,15) 111.107 estimate D2E/DX2 ! ! A25 A(13,3,16) 76.8912 estimate D2E/DX2 ! ! A26 A(14,3,15) 65.0133 estimate D2E/DX2 ! ! A27 A(14,3,16) 101.437 estimate D2E/DX2 ! ! A28 A(15,3,16) 42.3675 estimate D2E/DX2 ! ! A29 A(3,4,5) 103.3886 estimate D2E/DX2 ! ! A30 A(5,4,13) 115.8555 estimate D2E/DX2 ! ! A31 A(5,4,14) 115.1255 estimate D2E/DX2 ! ! A32 A(5,4,15) 118.8522 estimate D2E/DX2 ! ! A33 A(5,4,16) 119.6351 estimate D2E/DX2 ! ! A34 A(13,4,14) 42.367 estimate D2E/DX2 ! ! A35 A(13,4,15) 101.4635 estimate D2E/DX2 ! ! A36 A(13,4,16) 76.8864 estimate D2E/DX2 ! ! A37 A(14,4,15) 65.0173 estimate D2E/DX2 ! ! A38 A(14,4,16) 111.0768 estimate D2E/DX2 ! ! A39 A(15,4,16) 114.6876 estimate D2E/DX2 ! ! A40 A(2,5,4) 76.6112 estimate D2E/DX2 ! ! A41 A(2,5,6) 76.6106 estimate D2E/DX2 ! ! A42 A(2,5,9) 99.4722 estimate D2E/DX2 ! ! A43 A(4,5,6) 121.6719 estimate D2E/DX2 ! ! A44 A(4,5,9) 117.4554 estimate D2E/DX2 ! ! A45 A(6,5,9) 117.4533 estimate D2E/DX2 ! ! A46 A(1,6,5) 103.3902 estimate D2E/DX2 ! ! A47 A(5,6,7) 115.8742 estimate D2E/DX2 ! ! A48 A(5,6,10) 118.8606 estimate D2E/DX2 ! ! A49 A(5,6,11) 119.6269 estimate D2E/DX2 ! ! A50 A(5,6,12) 115.1058 estimate D2E/DX2 ! ! A51 A(7,6,10) 101.4465 estimate D2E/DX2 ! ! A52 A(7,6,11) 76.8765 estimate D2E/DX2 ! ! A53 A(7,6,12) 42.3682 estimate D2E/DX2 ! ! A54 A(10,6,11) 114.6898 estimate D2E/DX2 ! ! A55 A(10,6,12) 65.0221 estimate D2E/DX2 ! ! A56 A(11,6,12) 111.0949 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.7644 estimate D2E/DX2 ! ! D2 D(6,1,2,5) -0.0122 estimate D2E/DX2 ! ! D3 D(6,1,2,8) 93.8263 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -176.0078 estimate D2E/DX2 ! ! D5 D(7,1,2,5) -111.2556 estimate D2E/DX2 ! ! D6 D(7,1,2,8) -17.4171 estimate D2E/DX2 ! ! D7 D(10,1,2,3) -39.6634 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 25.0888 estimate D2E/DX2 ! ! D9 D(10,1,2,8) 118.9273 estimate D2E/DX2 ! ! D10 D(11,1,2,3) -86.8529 estimate D2E/DX2 ! ! D11 D(11,1,2,5) -22.1007 estimate D2E/DX2 ! ! D12 D(11,1,2,8) 71.7378 estimate D2E/DX2 ! ! D13 D(12,1,2,3) 34.4328 estimate D2E/DX2 ! ! D14 D(12,1,2,5) 99.1849 estimate D2E/DX2 ! ! D15 D(12,1,2,8) -166.9766 estimate D2E/DX2 ! ! D16 D(2,1,6,5) 0.0246 estimate D2E/DX2 ! ! D17 D(1,2,3,4) 64.7422 estimate D2E/DX2 ! ! D18 D(1,2,3,13) 176.0102 estimate D2E/DX2 ! ! D19 D(1,2,3,14) -34.4446 estimate D2E/DX2 ! ! D20 D(1,2,3,15) 39.6278 estimate D2E/DX2 ! ! D21 D(1,2,3,16) 86.8182 estimate D2E/DX2 ! ! D22 D(5,2,3,4) -0.0125 estimate D2E/DX2 ! ! D23 D(5,2,3,13) 111.2555 estimate D2E/DX2 ! ! D24 D(5,2,3,14) -99.1993 estimate D2E/DX2 ! ! D25 D(5,2,3,15) -25.1269 estimate D2E/DX2 ! ! D26 D(5,2,3,16) 22.0636 estimate D2E/DX2 ! ! D27 D(8,2,3,4) -93.8485 estimate D2E/DX2 ! ! D28 D(8,2,3,13) 17.4195 estimate D2E/DX2 ! ! D29 D(8,2,3,14) 166.9647 estimate D2E/DX2 ! ! D30 D(8,2,3,15) -118.9629 estimate D2E/DX2 ! ! D31 D(8,2,3,16) -71.7724 estimate D2E/DX2 ! ! D32 D(1,2,5,4) -127.6764 estimate D2E/DX2 ! ! D33 D(1,2,5,6) 0.019 estimate D2E/DX2 ! ! D34 D(1,2,5,9) 116.1702 estimate D2E/DX2 ! ! D35 D(3,2,5,4) 0.0194 estimate D2E/DX2 ! ! D36 D(3,2,5,6) 127.7147 estimate D2E/DX2 ! ! D37 D(3,2,5,9) -116.1341 estimate D2E/DX2 ! ! D38 D(8,2,5,4) 116.1714 estimate D2E/DX2 ! ! D39 D(8,2,5,6) -116.1333 estimate D2E/DX2 ! ! D40 D(8,2,5,9) 0.0179 estimate D2E/DX2 ! ! D41 D(2,3,4,5) 0.0252 estimate D2E/DX2 ! ! D42 D(3,4,5,2) -0.0125 estimate D2E/DX2 ! ! D43 D(3,4,5,6) -64.7643 estimate D2E/DX2 ! ! D44 D(3,4,5,9) 93.8272 estimate D2E/DX2 ! ! D45 D(13,4,5,2) -22.098 estimate D2E/DX2 ! ! D46 D(13,4,5,6) -86.8498 estimate D2E/DX2 ! ! D47 D(13,4,5,9) 71.7417 estimate D2E/DX2 ! ! D48 D(14,4,5,2) 25.0925 estimate D2E/DX2 ! ! D49 D(14,4,5,6) -39.6593 estimate D2E/DX2 ! ! D50 D(14,4,5,9) 118.9322 estimate D2E/DX2 ! ! D51 D(15,4,5,2) 99.1772 estimate D2E/DX2 ! ! D52 D(15,4,5,6) 34.4253 estimate D2E/DX2 ! ! D53 D(15,4,5,9) -166.9832 estimate D2E/DX2 ! ! D54 D(16,4,5,2) -111.2745 estimate D2E/DX2 ! ! D55 D(16,4,5,6) -176.0264 estimate D2E/DX2 ! ! D56 D(16,4,5,9) -17.4349 estimate D2E/DX2 ! ! D57 D(2,5,6,1) -0.0122 estimate D2E/DX2 ! ! D58 D(2,5,6,7) 22.0681 estimate D2E/DX2 ! ! D59 D(2,5,6,10) -99.2073 estimate D2E/DX2 ! ! D60 D(2,5,6,11) 111.2389 estimate D2E/DX2 ! ! D61 D(2,5,6,12) -25.1228 estimate D2E/DX2 ! ! D62 D(4,5,6,1) 64.7399 estimate D2E/DX2 ! ! D63 D(4,5,6,7) 86.8202 estimate D2E/DX2 ! ! D64 D(4,5,6,10) -34.4551 estimate D2E/DX2 ! ! D65 D(4,5,6,11) 175.991 estimate D2E/DX2 ! ! D66 D(4,5,6,12) 39.6293 estimate D2E/DX2 ! ! D67 D(9,5,6,1) -93.852 estimate D2E/DX2 ! ! D68 D(9,5,6,7) -71.7717 estimate D2E/DX2 ! ! D69 D(9,5,6,10) 166.9529 estimate D2E/DX2 ! ! D70 D(9,5,6,11) 17.3991 estimate D2E/DX2 ! ! D71 D(9,5,6,12) -118.9626 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069603 1.206402 -0.178587 2 6 0 -1.389661 0.000299 0.413932 3 6 0 -1.070018 -1.206120 -0.178155 4 6 0 1.069545 -1.206394 -0.178568 5 6 0 1.389676 -0.000312 0.413928 6 6 0 1.070058 1.206104 -0.178179 7 1 0 -1.275704 2.123976 0.339979 8 1 0 -1.566749 0.000519 1.475655 9 1 0 1.566817 -0.000502 1.475637 10 1 0 1.096447 1.281015 -1.249507 11 1 0 1.276307 2.123381 0.340861 12 1 0 -1.095662 1.280812 -1.249968 13 1 0 -1.276486 -2.123409 0.340755 14 1 0 -1.096286 -1.280968 -1.249493 15 1 0 1.095476 -1.280683 -1.249954 16 1 0 1.275864 -2.124014 0.339806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381376 0.000000 3 C 2.412522 1.381371 0.000000 4 C 3.224521 2.802652 2.139563 0.000000 5 C 2.802728 2.779337 2.802611 1.381365 0.000000 6 C 2.139661 2.802638 3.224709 2.412498 1.381371 7 H 1.073932 2.128018 3.376434 4.106148 3.409152 8 H 2.106614 1.076390 2.106610 3.338134 3.141292 9 H 3.338231 3.141334 3.337880 2.106620 1.076385 10 H 2.417480 3.253920 3.468026 2.708291 2.120094 11 H 2.571764 3.408842 4.106117 3.376382 2.127972 12 H 1.074278 2.120074 2.708186 3.467306 3.253726 13 H 3.376412 2.127980 1.073925 2.571862 3.409005 14 H 2.708239 2.120070 1.074271 2.417285 3.253776 15 H 3.467129 3.253512 2.417370 1.074271 2.120002 16 H 4.106290 3.409285 2.571765 1.073921 2.128041 6 7 8 9 10 6 C 0.000000 7 H 2.571687 0.000000 8 H 3.337867 2.425600 0.000000 9 H 2.106603 3.725997 3.133566 0.000000 10 H 1.074268 2.977272 4.019800 3.047941 0.000000 11 H 1.073936 2.552011 3.725221 2.425488 1.808646 12 H 2.417572 1.808666 3.047966 4.019886 2.192109 13 H 4.106241 4.247385 2.425556 3.725461 4.444080 14 H 3.467894 3.761948 3.047946 4.019707 3.372215 15 H 2.708036 4.443207 4.019685 3.047929 2.561698 16 H 3.376441 4.955393 3.726156 2.425710 3.761958 11 12 13 14 15 11 H 0.000000 12 H 2.977733 0.000000 13 H 4.954995 3.761890 0.000000 14 H 4.443874 2.561780 1.808609 0.000000 15 H 3.761787 3.370807 2.977708 2.191762 0.000000 16 H 4.247395 4.443462 2.552350 2.977196 1.808614 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069603 -1.206402 0.178587 2 6 0 -1.389661 -0.000299 -0.413932 3 6 0 -1.070018 1.206120 0.178155 4 6 0 1.069545 1.206394 0.178568 5 6 0 1.389676 0.000312 -0.413928 6 6 0 1.070058 -1.206104 0.178179 7 1 0 -1.275705 -2.123976 -0.339979 8 1 0 -1.566749 -0.000519 -1.475655 9 1 0 1.566817 0.000502 -1.475637 10 1 0 1.096447 -1.281015 1.249507 11 1 0 1.276306 -2.123381 -0.340861 12 1 0 -1.095662 -1.280812 1.249968 13 1 0 -1.276486 2.123409 -0.340755 14 1 0 -1.096286 1.280968 1.249493 15 1 0 1.095476 1.280683 1.249954 16 1 0 1.275864 2.124014 -0.339806 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5356475 3.7595793 2.3807618 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8497325470 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: E:\3rdyearcomplab\Module3\1_5hexadiene\TS\Boat\BOAT_TS_QST2_REOPT.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 -0.000086 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4912952. SCF Done: E(RB3LYP) = -234.489439182 A.U. after 10 cycles Convg = 0.5403D-08 -V/T = 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17550 -10.17548 -10.17547 -10.17546 -10.16334 Alpha occ. eigenvalues -- -10.16325 -0.80853 -0.76439 -0.69426 -0.64264 Alpha occ. eigenvalues -- -0.56998 -0.52846 -0.48602 -0.45474 -0.44303 Alpha occ. eigenvalues -- -0.40308 -0.38402 -0.37448 -0.35483 -0.34578 Alpha occ. eigenvalues -- -0.33506 -0.23537 -0.20823 Alpha virt. eigenvalues -- 0.00188 0.02361 0.09747 0.11748 0.13125 Alpha virt. eigenvalues -- 0.14489 0.14716 0.17782 0.18920 0.19648 Alpha virt. eigenvalues -- 0.20219 0.23898 0.24126 0.27104 0.33250 Alpha virt. eigenvalues -- 0.37003 0.41577 0.49888 0.53142 0.55548 Alpha virt. eigenvalues -- 0.57524 0.59229 0.59376 0.63260 0.64980 Alpha virt. eigenvalues -- 0.66561 0.66766 0.69993 0.74646 0.75357 Alpha virt. eigenvalues -- 0.80750 0.82150 0.86299 0.88637 0.88998 Alpha virt. eigenvalues -- 0.91086 0.93032 0.96400 0.96896 0.97446 Alpha virt. eigenvalues -- 0.99058 1.00556 1.01972 1.08787 1.17887 Alpha virt. eigenvalues -- 1.18363 1.29358 1.36978 1.45774 1.72156 Alpha virt. eigenvalues -- 1.84270 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.090774 0.545448 -0.051285 -0.025231 -0.031485 0.112510 2 C 0.545448 4.801634 0.545424 -0.031488 -0.057995 -0.031475 3 C -0.051285 0.545424 5.090806 0.112545 -0.031479 -0.025239 4 C -0.025231 -0.031488 0.112545 5.090769 0.545438 -0.051285 5 C -0.031485 -0.057995 -0.031479 0.545438 4.801630 0.545437 6 C 0.112510 -0.031475 -0.025239 -0.051285 0.545437 5.090808 7 H 0.366097 -0.026713 0.005871 0.000256 0.000367 -0.009586 8 H -0.053366 0.383923 -0.053367 0.000374 -0.001331 0.000374 9 H 0.000375 -0.001331 0.000372 -0.053368 0.383923 -0.053366 10 H -0.015446 -0.001654 0.001294 -0.008885 -0.041702 0.377941 11 H -0.009582 0.000366 0.000256 0.005871 -0.026718 0.366098 12 H 0.377940 -0.041712 -0.008882 0.001295 -0.001655 -0.015447 13 H 0.005871 -0.026714 0.366096 -0.009582 0.000366 0.000256 14 H -0.008883 -0.041708 0.377940 -0.015460 -0.001654 0.001295 15 H 0.001297 -0.001656 -0.015461 0.377942 -0.041722 -0.008882 16 H 0.000256 0.000367 -0.009587 0.366095 -0.026709 0.005871 7 8 9 10 11 12 1 C 0.366097 -0.053366 0.000375 -0.015446 -0.009582 0.377940 2 C -0.026713 0.383923 -0.001331 -0.001654 0.000366 -0.041712 3 C 0.005871 -0.053367 0.000372 0.001294 0.000256 -0.008882 4 C 0.000256 0.000374 -0.053368 -0.008885 0.005871 0.001295 5 C 0.000367 -0.001331 0.383923 -0.041702 -0.026718 -0.001655 6 C -0.009586 0.000374 -0.053366 0.377941 0.366098 -0.015447 7 H 0.587226 -0.007481 0.000073 0.001103 -0.002297 -0.042066 8 H -0.007481 0.619697 -0.000425 -0.000067 0.000074 0.005839 9 H 0.000073 -0.000425 0.619697 0.005839 -0.007483 -0.000067 10 H 0.001103 -0.000067 0.005839 0.592894 -0.042068 -0.005557 11 H -0.002297 0.000074 -0.007483 -0.042068 0.587239 0.001104 12 H -0.042066 0.005839 -0.000067 -0.005557 0.001104 0.592912 13 H -0.000254 -0.007482 0.000074 -0.000012 -0.000001 -0.000007 14 H -0.000007 0.005839 -0.000067 -0.000194 -0.000012 0.004974 15 H -0.000012 -0.000067 0.005840 0.004975 -0.000007 -0.000194 16 H -0.000001 0.000073 -0.007479 -0.000007 -0.000254 -0.000012 13 14 15 16 1 C 0.005871 -0.008883 0.001297 0.000256 2 C -0.026714 -0.041708 -0.001656 0.000367 3 C 0.366096 0.377940 -0.015461 -0.009587 4 C -0.009582 -0.015460 0.377942 0.366095 5 C 0.000366 -0.001654 -0.041722 -0.026709 6 C 0.000256 0.001295 -0.008882 0.005871 7 H -0.000254 -0.000007 -0.000012 -0.000001 8 H -0.007482 0.005839 -0.000067 0.000073 9 H 0.000074 -0.000067 0.005840 -0.007479 10 H -0.000012 -0.000194 0.004975 -0.000007 11 H -0.000001 -0.000012 -0.000007 -0.000254 12 H -0.000007 0.004974 -0.000194 -0.000012 13 H 0.587237 -0.042070 0.001105 -0.002297 14 H -0.042070 0.592917 -0.005560 0.001104 15 H 0.001105 -0.005560 0.592940 -0.042069 16 H -0.002297 0.001104 -0.042069 0.587225 Mulliken atomic charges: 1 1 C -0.305290 2 C -0.014714 3 C -0.305305 4 C -0.305288 5 C -0.014713 6 C -0.305310 7 H 0.127424 8 H 0.107392 9 H 0.107392 10 H 0.131547 11 H 0.127415 12 H 0.131535 13 H 0.127414 14 H 0.131545 15 H 0.131532 16 H 0.127423 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046331 2 C 0.092679 3 C -0.046346 4 C -0.046333 5 C 0.092679 6 C -0.046348 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 585.8805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0879 Tot= 0.0879 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9205 YY= -35.6565 ZZ= -35.6633 XY= -0.0009 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8404 YY= 2.4236 ZZ= 2.4168 XY= -0.0009 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0005 ZZZ= 1.0350 XYY= 0.0000 XXY= 0.0015 XXZ= -1.9444 XZZ= 0.0000 YZZ= -0.0008 YYZ= -1.3642 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -416.2908 YYYY= -312.4211 ZZZZ= -94.2682 XXXY= -0.0060 XXXZ= -0.0004 YYYX= 0.0023 YYYZ= 0.0010 ZZZX= -0.0001 ZZZY= -0.0004 XXYY= -115.9977 XXZZ= -75.8683 YYZZ= -68.8465 XXYZ= -0.0013 YYXZ= 0.0000 ZZXY= -0.0029 N-N= 2.288497325470D+02 E-N=-1.000875018951D+03 KE= 2.334474027322D+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 0.000254183 0.006220701 -0.000373343 2 6 -0.008533421 0.000018888 0.001896661 3 6 0.000253584 -0.006236161 -0.000391033 4 6 -0.000255025 -0.006231421 -0.000395465 5 6 0.008533773 0.000004543 0.001901314 6 6 -0.000251161 0.006237715 -0.000371905 7 1 -0.002198399 0.008138973 0.003583664 8 1 -0.001819944 0.000002792 0.009815081 9 1 0.001819362 -0.000004402 0.009818903 10 1 0.000309035 0.001336195 -0.009066111 11 1 0.002201436 0.008137178 0.003584589 12 1 -0.000309608 0.001334905 -0.009060165 13 1 -0.002193387 -0.008142984 0.003594607 14 1 -0.000318447 -0.001335960 -0.009065169 15 1 0.000315647 -0.001336974 -0.009067033 16 1 0.002192372 -0.008143987 0.003595405 ------------------------------------------------------------------- Cartesian Forces: Max 0.009818903 RMS 0.004959259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016960689 RMS 0.003508648 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02343 0.02799 0.03231 0.03350 0.03680 Eigenvalues --- 0.03737 0.04012 0.04211 0.04301 0.05082 Eigenvalues --- 0.05177 0.05284 0.05603 0.05792 0.06359 Eigenvalues --- 0.06460 0.07420 0.11035 0.11721 0.12498 Eigenvalues --- 0.13359 0.13377 0.14893 0.15012 0.15370 Eigenvalues --- 0.15492 0.15501 0.16388 0.28635 0.28708 Eigenvalues --- 0.28944 0.29366 0.29542 0.30350 0.31857 Eigenvalues --- 0.32314 0.36434 0.36435 0.38640 0.42839 Eigenvalues --- 0.47500 0.47645 RFO step: Lambda=-5.31870459D-03 EMin= 2.34261218D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01626003 RMS(Int)= 0.00003760 Iteration 2 RMS(Cart)= 0.00003714 RMS(Int)= 0.00001330 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.01694 0.00000 0.03486 0.03486 2.64528 R2 4.04337 -0.00099 0.00000 0.03848 0.03850 4.08188 R3 2.02944 0.00660 0.00000 0.02269 0.02270 2.05213 R4 4.56838 0.00214 0.00000 0.03852 0.03850 4.60687 R5 4.85993 0.00265 0.00000 0.04677 0.04678 4.90671 R6 2.03009 0.00684 0.00000 0.02252 0.02254 2.05264 R7 2.61041 0.01696 0.00000 0.03491 0.03491 2.64532 R8 5.25219 0.00411 0.00000 0.05837 0.05834 5.31053 R9 2.03408 0.00998 0.00000 0.02700 0.02700 2.06108 R10 4.04319 -0.00099 0.00000 0.03849 0.03851 4.08170 R11 2.02942 0.00660 0.00000 0.02270 0.02271 2.05214 R12 2.03008 0.00684 0.00000 0.02254 0.02256 2.05264 R13 4.56817 0.00214 0.00000 0.03860 0.03858 4.60675 R14 4.85993 0.00265 0.00000 0.04670 0.04671 4.90664 R15 2.61040 0.01696 0.00000 0.03490 0.03490 2.64531 R16 4.86011 0.00265 0.00000 0.04672 0.04673 4.90685 R17 4.56801 0.00214 0.00000 0.03858 0.03856 4.60656 R18 2.03008 0.00685 0.00000 0.02254 0.02256 2.05264 R19 2.02942 0.00660 0.00000 0.02271 0.02272 2.05213 R20 2.61041 0.01695 0.00000 0.03489 0.03489 2.64530 R21 2.03407 0.00998 0.00000 0.02701 0.02701 2.06108 R22 4.85978 0.00265 0.00000 0.04674 0.04675 4.90654 R23 2.03007 0.00685 0.00000 0.02254 0.02256 2.05263 R24 2.02944 0.00660 0.00000 0.02269 0.02269 2.05214 R25 4.56855 0.00214 0.00000 0.03855 0.03853 4.60708 A1 1.80441 -0.00054 0.00000 0.00075 0.00073 1.80513 A2 2.08796 0.00105 0.00000 0.00361 0.00361 2.09157 A3 2.00927 0.00035 0.00000 0.00161 0.00159 2.01086 A4 2.02197 0.00038 0.00000 0.00248 0.00246 2.02443 A5 2.07446 0.00083 0.00000 0.00190 0.00189 2.07635 A6 1.93851 -0.00038 0.00000 -0.00245 -0.00245 1.93606 A7 1.34168 -0.00139 0.00000 -0.00165 -0.00165 1.34003 A8 2.00174 -0.00155 0.00000 -0.00395 -0.00395 1.99779 A9 0.73945 0.00179 0.00000 0.00055 0.00054 0.73999 A10 1.13493 -0.00153 0.00000 -0.00494 -0.00493 1.13000 A11 1.77100 -0.00022 0.00000 -0.00490 -0.00489 1.76611 A12 2.12360 0.00173 0.00000 0.00919 0.00916 2.13276 A13 1.33717 0.00054 0.00000 -0.00074 -0.00072 1.33645 A14 2.04995 -0.00080 0.00000 -0.00515 -0.00514 2.04481 A15 1.33709 0.00054 0.00000 -0.00073 -0.00071 1.33637 A16 2.04995 -0.00080 0.00000 -0.00514 -0.00513 2.04482 A17 1.73607 -0.00034 0.00000 0.00122 0.00122 1.73729 A18 1.80451 -0.00054 0.00000 0.00073 0.00071 1.80522 A19 2.08791 0.00105 0.00000 0.00358 0.00359 2.09150 A20 2.07447 0.00083 0.00000 0.00191 0.00191 2.07638 A21 2.00895 0.00035 0.00000 0.00163 0.00161 2.01055 A22 2.02245 0.00037 0.00000 0.00243 0.00241 2.02486 A23 2.00166 -0.00155 0.00000 -0.00392 -0.00393 1.99774 A24 1.93918 -0.00038 0.00000 -0.00249 -0.00250 1.93668 A25 1.34200 -0.00139 0.00000 -0.00169 -0.00169 1.34032 A26 1.13470 -0.00153 0.00000 -0.00492 -0.00491 1.12979 A27 1.77041 -0.00022 0.00000 -0.00484 -0.00483 1.76558 A28 0.73945 0.00180 0.00000 0.00056 0.00055 0.74000 A29 1.80447 -0.00054 0.00000 0.00073 0.00071 1.80519 A30 2.02206 0.00037 0.00000 0.00245 0.00243 2.02449 A31 2.00932 0.00035 0.00000 0.00161 0.00159 2.01091 A32 2.07436 0.00084 0.00000 0.00194 0.00194 2.07630 A33 2.08803 0.00105 0.00000 0.00355 0.00356 2.09158 A34 0.73944 0.00180 0.00000 0.00056 0.00055 0.73999 A35 1.77087 -0.00022 0.00000 -0.00487 -0.00486 1.76601 A36 1.34192 -0.00139 0.00000 -0.00170 -0.00170 1.34022 A37 1.13477 -0.00153 0.00000 -0.00491 -0.00490 1.12987 A38 1.93866 -0.00038 0.00000 -0.00247 -0.00247 1.93618 A39 2.00168 -0.00155 0.00000 -0.00392 -0.00393 1.99775 A40 1.33712 0.00054 0.00000 -0.00073 -0.00071 1.33640 A41 1.33711 0.00054 0.00000 -0.00073 -0.00072 1.33639 A42 1.73612 -0.00034 0.00000 0.00122 0.00121 1.73733 A43 2.12357 0.00173 0.00000 0.00918 0.00916 2.13273 A44 2.04998 -0.00080 0.00000 -0.00516 -0.00514 2.04484 A45 2.04995 -0.00080 0.00000 -0.00513 -0.00512 2.04482 A46 1.80450 -0.00054 0.00000 0.00073 0.00071 1.80521 A47 2.02239 0.00037 0.00000 0.00245 0.00243 2.02481 A48 2.07451 0.00083 0.00000 0.00189 0.00189 2.07639 A49 2.08788 0.00106 0.00000 0.00362 0.00362 2.09151 A50 2.00897 0.00035 0.00000 0.00161 0.00159 2.01056 A51 1.77057 -0.00022 0.00000 -0.00489 -0.00488 1.76569 A52 1.34175 -0.00139 0.00000 -0.00164 -0.00164 1.34011 A53 0.73946 0.00179 0.00000 0.00055 0.00054 0.74000 A54 2.00172 -0.00155 0.00000 -0.00394 -0.00395 1.99777 A55 1.13485 -0.00153 0.00000 -0.00496 -0.00494 1.12991 A56 1.93897 -0.00038 0.00000 -0.00246 -0.00247 1.93651 D1 -1.13035 -0.00018 0.00000 0.00663 0.00665 -1.12370 D2 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00021 D3 1.63758 0.00005 0.00000 0.00209 0.00209 1.63966 D4 -3.07191 -0.00010 0.00000 0.00549 0.00551 -3.06641 D5 -1.94178 0.00007 0.00000 -0.00114 -0.00113 -1.94291 D6 -0.30399 0.00012 0.00000 0.00094 0.00094 -0.30304 D7 -0.69226 0.00106 0.00000 0.00800 0.00800 -0.68425 D8 0.43788 0.00123 0.00000 0.00137 0.00136 0.43925 D9 2.07567 0.00128 0.00000 0.00345 0.00344 2.07911 D10 -1.51587 -0.00112 0.00000 0.00654 0.00656 -1.50930 D11 -0.38573 -0.00094 0.00000 -0.00009 -0.00008 -0.38581 D12 1.25206 -0.00089 0.00000 0.00199 0.00200 1.25406 D13 0.60097 -0.00033 0.00000 0.00346 0.00347 0.60443 D14 1.73110 -0.00015 0.00000 -0.00317 -0.00317 1.72793 D15 -2.91429 -0.00011 0.00000 -0.00109 -0.00109 -2.91539 D16 0.00043 0.00000 0.00000 -0.00002 -0.00002 0.00041 D17 1.12996 0.00017 0.00000 -0.00662 -0.00664 1.12333 D18 3.07196 0.00010 0.00000 -0.00553 -0.00555 3.06641 D19 -0.60117 0.00033 0.00000 -0.00346 -0.00347 -0.60464 D20 0.69164 -0.00106 0.00000 -0.00796 -0.00796 0.68367 D21 1.51526 0.00112 0.00000 -0.00649 -0.00652 1.50875 D22 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D23 1.94177 -0.00008 0.00000 0.00110 0.00110 1.94287 D24 -1.73135 0.00015 0.00000 0.00317 0.00318 -1.72818 D25 -0.43855 -0.00123 0.00000 -0.00133 -0.00132 -0.43987 D26 0.38508 0.00094 0.00000 0.00014 0.00013 0.38521 D27 -1.63797 -0.00005 0.00000 -0.00208 -0.00207 -1.64004 D28 0.30403 -0.00012 0.00000 -0.00098 -0.00098 0.30304 D29 2.91408 0.00011 0.00000 0.00109 0.00110 2.91518 D30 -2.07629 -0.00128 0.00000 -0.00341 -0.00340 -2.07969 D31 -1.25267 0.00090 0.00000 -0.00194 -0.00195 -1.25462 D32 -2.22837 -0.00144 0.00000 -0.01116 -0.01114 -2.23951 D33 0.00033 0.00000 0.00000 -0.00001 -0.00001 0.00032 D34 2.02755 -0.00072 0.00000 -0.00558 -0.00556 2.02199 D35 0.00034 0.00000 0.00000 -0.00001 -0.00001 0.00033 D36 2.22904 0.00144 0.00000 0.01114 0.01111 2.24016 D37 -2.02692 0.00072 0.00000 0.00558 0.00556 -2.02136 D38 2.02757 -0.00072 0.00000 -0.00558 -0.00557 2.02200 D39 -2.02691 0.00072 0.00000 0.00557 0.00555 -2.02136 D40 0.00031 0.00000 0.00000 0.00000 0.00000 0.00032 D41 0.00044 0.00000 0.00000 -0.00001 -0.00001 0.00043 D42 -0.00022 0.00000 0.00000 0.00001 0.00001 -0.00021 D43 -1.13035 -0.00018 0.00000 0.00663 0.00664 -1.12371 D44 1.63759 0.00005 0.00000 0.00208 0.00208 1.63967 D45 -0.38568 -0.00094 0.00000 -0.00011 -0.00010 -0.38578 D46 -1.51581 -0.00112 0.00000 0.00651 0.00654 -1.50928 D47 1.25213 -0.00090 0.00000 0.00196 0.00198 1.25410 D48 0.43795 0.00123 0.00000 0.00135 0.00134 0.43929 D49 -0.69219 0.00106 0.00000 0.00798 0.00798 -0.68420 D50 2.07576 0.00128 0.00000 0.00343 0.00342 2.07918 D51 1.73097 -0.00015 0.00000 -0.00314 -0.00314 1.72783 D52 0.60084 -0.00033 0.00000 0.00349 0.00350 0.60434 D53 -2.91441 -0.00011 0.00000 -0.00106 -0.00106 -2.91547 D54 -1.94211 0.00008 0.00000 -0.00106 -0.00106 -1.94317 D55 -3.07224 -0.00010 0.00000 0.00556 0.00558 -3.06666 D56 -0.30430 0.00013 0.00000 0.00101 0.00102 -0.30328 D57 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00021 D58 0.38516 0.00094 0.00000 0.00011 0.00010 0.38526 D59 -1.73149 0.00016 0.00000 0.00322 0.00323 -1.72827 D60 1.94148 -0.00007 0.00000 0.00117 0.00117 1.94265 D61 -0.43848 -0.00123 0.00000 -0.00134 -0.00133 -0.43980 D62 1.12992 0.00017 0.00000 -0.00662 -0.00663 1.12329 D63 1.51530 0.00112 0.00000 -0.00651 -0.00654 1.50876 D64 -0.60136 0.00033 0.00000 -0.00340 -0.00341 -0.60477 D65 3.07162 0.00010 0.00000 -0.00545 -0.00547 3.06615 D66 0.69166 -0.00106 0.00000 -0.00796 -0.00797 0.68370 D67 -1.63803 -0.00005 0.00000 -0.00206 -0.00206 -1.64009 D68 -1.25265 0.00089 0.00000 -0.00196 -0.00197 -1.25462 D69 2.91388 0.00011 0.00000 0.00115 0.00116 2.91503 D70 0.30367 -0.00012 0.00000 -0.00090 -0.00090 0.30277 D71 -2.07629 -0.00128 0.00000 -0.00341 -0.00340 -2.07969 Item Value Threshold Converged? Maximum Force 0.016961 0.000450 NO RMS Force 0.003509 0.000300 NO Maximum Displacement 0.054403 0.001800 NO RMS Displacement 0.016272 0.001200 NO Predicted change in Energy=-2.747360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079787 1.225637 -0.179549 2 6 0 -1.405097 0.000306 0.413953 3 6 0 -1.080209 -1.225349 -0.179159 4 6 0 1.079733 -1.225627 -0.179562 5 6 0 1.405114 -0.000308 0.413952 6 6 0 1.080250 1.225344 -0.179156 7 1 0 -1.287253 2.152750 0.346465 8 1 0 -1.585845 0.000517 1.489550 9 1 0 1.585909 -0.000516 1.489541 10 1 0 1.103031 1.308249 -1.261955 11 1 0 1.287887 2.152170 0.347300 12 1 0 -1.102273 1.308073 -1.262391 13 1 0 -1.288027 -2.152180 0.347214 14 1 0 -1.102905 -1.308212 -1.261964 15 1 0 1.102112 -1.307975 -1.262416 16 1 0 1.287382 -2.152772 0.346320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399825 0.000000 3 C 2.450986 1.399844 0.000000 4 C 3.266837 2.833647 2.159942 0.000000 5 C 2.833711 2.810211 2.833608 1.399836 0.000000 6 C 2.160037 2.833628 3.267028 2.450971 1.399834 7 H 1.085943 2.156723 3.425010 4.158456 3.448051 8 H 2.131410 1.090678 2.131432 3.375600 3.178482 9 H 3.375685 3.178523 3.375345 2.131435 1.090678 10 H 2.437851 3.287870 3.515409 2.755476 2.147613 11 H 2.596519 3.447771 4.158445 3.424971 2.156697 12 H 1.086208 2.147577 2.755377 3.514727 3.287701 13 H 3.424981 2.156700 1.085944 2.596591 3.447901 14 H 2.755458 2.147612 1.086208 2.437688 3.287775 15 H 3.514609 3.287539 2.437785 1.086211 2.147560 16 H 4.158567 3.448154 2.596484 1.085941 2.156743 6 7 8 9 10 6 C 0.000000 7 H 2.596427 0.000000 8 H 3.375329 2.455179 0.000000 9 H 2.131426 3.768055 3.171754 0.000000 10 H 1.086206 3.002275 4.063373 3.084926 0.000000 11 H 1.085944 2.575140 3.767318 2.455115 1.826492 12 H 2.437960 1.826504 3.084919 4.063479 2.205303 13 H 4.158542 4.304930 2.455144 3.767503 4.503460 14 H 3.515330 3.820901 3.084937 4.063320 3.422283 15 H 2.755292 4.502686 4.063322 3.084928 2.616225 16 H 3.425011 5.016599 3.768165 2.455256 3.820890 11 12 13 14 15 11 H 0.000000 12 H 3.002743 0.000000 13 H 5.016250 3.820823 0.000000 14 H 4.503316 2.616285 1.826474 0.000000 15 H 3.820772 3.420968 3.002725 2.205017 0.000000 16 H 4.304942 4.502871 2.575410 3.002221 1.826482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079768 -1.225652 0.179126 2 6 0 -1.405098 -0.000326 -0.414376 3 6 0 -1.080229 1.225334 0.178736 4 6 0 1.079712 1.225647 0.179139 5 6 0 1.405113 0.000333 -0.414375 6 6 0 1.080269 -1.225324 0.178733 7 1 0 -1.287219 -2.152768 -0.346889 8 1 0 -1.585846 -0.000540 -1.489973 9 1 0 1.585908 0.000545 -1.489964 10 1 0 1.103051 -1.308229 1.261532 11 1 0 1.287921 -2.152146 -0.347723 12 1 0 -1.102252 -1.308088 1.261968 13 1 0 -1.288063 2.152162 -0.347637 14 1 0 -1.102927 1.308197 1.261541 15 1 0 1.102090 1.307996 1.261993 16 1 0 1.287346 2.152796 -0.346743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4063055 3.6874022 2.3215766 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0638206137 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4913536. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492167209 A.U. after 11 cycles Convg = 0.4411D-08 -V/T = 2.0061 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 -0.002588793 -0.002370564 0.001311315 2 6 -0.002533414 0.000002394 -0.001708446 3 6 -0.002586340 0.002368705 0.001301102 4 6 0.002587161 0.002367701 0.001300845 5 6 0.002532153 0.000005151 -0.001708636 6 6 0.002590604 -0.002369490 0.001309299 7 1 -0.000887302 0.000149198 0.000159750 8 1 -0.000055523 -0.000000857 -0.000052646 9 1 0.000054164 -0.000001508 -0.000052674 10 1 0.000277632 0.000140390 -0.000587024 11 1 0.000888192 0.000149955 0.000158193 12 1 -0.000278788 0.000143211 -0.000586914 13 1 -0.000879790 -0.000150904 0.000162147 14 1 -0.000286827 -0.000139926 -0.000585972 15 1 0.000286420 -0.000143585 -0.000585378 16 1 0.000880451 -0.000149871 0.000165039 ------------------------------------------------------------------- Cartesian Forces: Max 0.002590604 RMS 0.001289697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002068698 RMS 0.000460076 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-03 DEPred=-2.75D-03 R= 9.93D-01 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.4852D-01 Trust test= 9.93D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02345 0.02794 0.02795 0.03354 0.03665 Eigenvalues --- 0.03737 0.03971 0.04188 0.04268 0.05048 Eigenvalues --- 0.05142 0.05257 0.05564 0.05781 0.06336 Eigenvalues --- 0.06394 0.07415 0.11029 0.11692 0.12457 Eigenvalues --- 0.13325 0.13348 0.14882 0.15005 0.15369 Eigenvalues --- 0.15482 0.15496 0.16406 0.28723 0.28803 Eigenvalues --- 0.29045 0.29448 0.29547 0.30467 0.31919 Eigenvalues --- 0.32374 0.36434 0.36492 0.38735 0.42997 Eigenvalues --- 0.47532 0.54846 RFO step: Lambda=-4.38741975D-04 EMin= 2.34545343D-02 Quartic linear search produced a step of 0.04308. Iteration 1 RMS(Cart)= 0.00650763 RMS(Int)= 0.00000979 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64528 -0.00207 0.00150 -0.00345 -0.00195 2.64334 R2 4.08188 0.00122 0.00166 0.03432 0.03598 4.11786 R3 2.05213 -0.00010 0.00098 0.00127 0.00223 2.05437 R4 4.60687 0.00071 0.00166 0.02616 0.02782 4.63469 R5 4.90671 0.00099 0.00202 0.03206 0.03409 4.94080 R6 2.05264 0.00018 0.00097 0.00169 0.00265 2.05529 R7 2.64532 -0.00207 0.00150 -0.00344 -0.00194 2.64339 R8 5.31053 0.00151 0.00251 0.04934 0.05184 5.36237 R9 2.06108 -0.00004 0.00116 0.00054 0.00171 2.06279 R10 4.08170 0.00122 0.00166 0.03431 0.03597 4.11767 R11 2.05214 -0.00010 0.00098 0.00127 0.00223 2.05437 R12 2.05264 0.00018 0.00097 0.00169 0.00265 2.05529 R13 4.60675 0.00071 0.00166 0.02622 0.02788 4.63463 R14 4.90664 0.00099 0.00201 0.03198 0.03401 4.94065 R15 2.64531 -0.00206 0.00150 -0.00344 -0.00194 2.64337 R16 4.90685 0.00099 0.00201 0.03199 0.03402 4.94086 R17 4.60656 0.00071 0.00166 0.02621 0.02787 4.63443 R18 2.05264 0.00018 0.00097 0.00169 0.00265 2.05529 R19 2.05213 -0.00010 0.00098 0.00127 0.00223 2.05437 R20 2.64530 -0.00207 0.00150 -0.00345 -0.00195 2.64336 R21 2.06108 -0.00004 0.00116 0.00054 0.00171 2.06279 R22 4.90654 0.00099 0.00201 0.03204 0.03407 4.94061 R23 2.05263 0.00018 0.00097 0.00169 0.00265 2.05529 R24 2.05214 -0.00010 0.00098 0.00127 0.00223 2.05437 R25 4.60708 0.00071 0.00166 0.02618 0.02784 4.63491 A1 1.80513 0.00024 0.00003 0.00324 0.00327 1.80840 A2 2.09157 -0.00022 0.00016 -0.00206 -0.00191 2.08966 A3 2.01086 0.00025 0.00007 0.00195 0.00202 2.01288 A4 2.02443 0.00012 0.00011 0.00144 0.00156 2.02599 A5 2.07635 0.00014 0.00008 0.00012 0.00020 2.07655 A6 1.93606 -0.00002 -0.00011 -0.00022 -0.00033 1.93574 A7 1.34003 0.00007 -0.00007 0.00267 0.00259 1.34262 A8 1.99779 0.00011 -0.00017 0.00179 0.00161 1.99940 A9 0.73999 -0.00010 0.00002 -0.00384 -0.00380 0.73620 A10 1.13000 -0.00023 -0.00021 -0.00055 -0.00077 1.12923 A11 1.76611 -0.00027 -0.00021 -0.00332 -0.00352 1.76258 A12 2.13276 -0.00048 0.00039 -0.00206 -0.00168 2.13108 A13 1.33645 -0.00024 -0.00003 -0.00324 -0.00327 1.33319 A14 2.04481 0.00019 -0.00022 0.00010 -0.00013 2.04469 A15 1.33637 -0.00024 -0.00003 -0.00323 -0.00326 1.33311 A16 2.04482 0.00019 -0.00022 0.00008 -0.00014 2.04468 A17 1.73729 0.00015 0.00005 0.00154 0.00159 1.73888 A18 1.80522 0.00024 0.00003 0.00323 0.00326 1.80848 A19 2.09150 -0.00021 0.00015 -0.00207 -0.00192 2.08958 A20 2.07638 0.00014 0.00008 0.00012 0.00020 2.07658 A21 2.01055 0.00025 0.00007 0.00198 0.00205 2.01260 A22 2.02486 0.00012 0.00010 0.00141 0.00152 2.02638 A23 1.99774 0.00011 -0.00017 0.00180 0.00163 1.99937 A24 1.93668 -0.00003 -0.00011 -0.00027 -0.00037 1.93631 A25 1.34032 0.00007 -0.00007 0.00264 0.00255 1.34287 A26 1.12979 -0.00023 -0.00021 -0.00052 -0.00074 1.12905 A27 1.76558 -0.00026 -0.00021 -0.00325 -0.00346 1.76212 A28 0.74000 -0.00010 0.00002 -0.00383 -0.00379 0.73621 A29 1.80519 0.00024 0.00003 0.00323 0.00326 1.80845 A30 2.02449 0.00012 0.00010 0.00143 0.00155 2.02604 A31 2.01091 0.00025 0.00007 0.00195 0.00203 2.01293 A32 2.07630 0.00014 0.00008 0.00013 0.00021 2.07652 A33 2.09158 -0.00022 0.00015 -0.00209 -0.00193 2.08965 A34 0.73999 -0.00010 0.00002 -0.00383 -0.00379 0.73620 A35 1.76601 -0.00026 -0.00021 -0.00328 -0.00349 1.76253 A36 1.34022 0.00007 -0.00007 0.00263 0.00255 1.34277 A37 1.12987 -0.00023 -0.00021 -0.00051 -0.00073 1.12914 A38 1.93618 -0.00002 -0.00011 -0.00024 -0.00034 1.93584 A39 1.99775 0.00011 -0.00017 0.00180 0.00163 1.99938 A40 1.33640 -0.00024 -0.00003 -0.00323 -0.00326 1.33314 A41 1.33639 -0.00024 -0.00003 -0.00323 -0.00326 1.33314 A42 1.73733 0.00015 0.00005 0.00154 0.00159 1.73891 A43 2.13273 -0.00048 0.00039 -0.00206 -0.00167 2.13106 A44 2.04484 0.00019 -0.00022 0.00008 -0.00014 2.04470 A45 2.04482 0.00019 -0.00022 0.00010 -0.00013 2.04470 A46 1.80521 0.00024 0.00003 0.00322 0.00325 1.80846 A47 2.02481 0.00012 0.00010 0.00141 0.00153 2.02634 A48 2.07639 0.00014 0.00008 0.00011 0.00019 2.07659 A49 2.09151 -0.00021 0.00016 -0.00206 -0.00190 2.08961 A50 2.01056 0.00025 0.00007 0.00196 0.00203 2.01260 A51 1.76569 -0.00026 -0.00021 -0.00330 -0.00351 1.76219 A52 1.34011 0.00007 -0.00007 0.00268 0.00260 1.34271 A53 0.74000 -0.00010 0.00002 -0.00384 -0.00380 0.73620 A54 1.99777 0.00011 -0.00017 0.00180 0.00162 1.99939 A55 1.12991 -0.00023 -0.00021 -0.00056 -0.00078 1.12913 A56 1.93651 -0.00003 -0.00011 -0.00024 -0.00034 1.93616 D1 -1.12370 0.00024 0.00029 0.00571 0.00599 -1.11771 D2 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00019 D3 1.63966 0.00001 0.00009 0.00014 0.00023 1.63990 D4 -3.06641 0.00022 0.00024 0.00440 0.00463 -3.06178 D5 -1.94291 -0.00002 -0.00005 -0.00130 -0.00135 -1.94426 D6 -0.30304 -0.00001 0.00004 -0.00117 -0.00113 -0.30417 D7 -0.68425 0.00024 0.00034 0.00395 0.00430 -0.67995 D8 0.43925 0.00000 0.00006 -0.00175 -0.00168 0.43757 D9 2.07911 0.00001 0.00015 -0.00161 -0.00146 2.07766 D10 -1.50930 0.00028 0.00028 0.00756 0.00783 -1.50148 D11 -0.38581 0.00003 0.00000 0.00186 0.00185 -0.38396 D12 1.25406 0.00005 0.00009 0.00199 0.00207 1.25613 D13 0.60443 0.00013 0.00015 0.00419 0.00434 0.60877 D14 1.72793 -0.00012 -0.00014 -0.00151 -0.00164 1.72629 D15 -2.91539 -0.00010 -0.00005 -0.00137 -0.00142 -2.91680 D16 0.00041 0.00000 0.00000 -0.00002 -0.00002 0.00039 D17 1.12333 -0.00024 -0.00029 -0.00569 -0.00597 1.11736 D18 3.06641 -0.00023 -0.00024 -0.00441 -0.00465 3.06176 D19 -0.60464 -0.00013 -0.00015 -0.00420 -0.00435 -0.60899 D20 0.68367 -0.00024 -0.00034 -0.00391 -0.00426 0.67942 D21 1.50875 -0.00028 -0.00028 -0.00751 -0.00778 1.50097 D22 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D23 1.94287 0.00002 0.00005 0.00128 0.00133 1.94420 D24 -1.72818 0.00012 0.00014 0.00150 0.00164 -1.72654 D25 -0.43987 0.00000 -0.00006 0.00179 0.00173 -0.43814 D26 0.38521 -0.00003 0.00001 -0.00181 -0.00179 0.38341 D27 -1.64004 -0.00001 -0.00009 -0.00012 -0.00021 -1.64025 D28 0.30304 0.00001 -0.00004 0.00115 0.00111 0.30415 D29 2.91518 0.00010 0.00005 0.00137 0.00141 2.91659 D30 -2.07969 -0.00001 -0.00015 0.00166 0.00150 -2.07819 D31 -1.25462 -0.00004 -0.00008 -0.00195 -0.00202 -1.25664 D32 -2.23951 0.00030 -0.00048 -0.00086 -0.00135 -2.24086 D33 0.00032 0.00000 0.00000 -0.00002 -0.00002 0.00030 D34 2.02199 0.00015 -0.00024 -0.00043 -0.00067 2.02132 D35 0.00033 0.00000 0.00000 -0.00002 -0.00002 0.00031 D36 2.24016 -0.00030 0.00048 0.00083 0.00131 2.24147 D37 -2.02136 -0.00015 0.00024 0.00041 0.00066 -2.02070 D38 2.02200 0.00015 -0.00024 -0.00044 -0.00069 2.02132 D39 -2.02136 -0.00015 0.00024 0.00040 0.00064 -2.02071 D40 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00030 D41 0.00043 0.00000 0.00000 -0.00002 -0.00002 0.00041 D42 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00020 D43 -1.12371 0.00024 0.00029 0.00570 0.00599 -1.11772 D44 1.63967 0.00001 0.00009 0.00014 0.00023 1.63990 D45 -0.38578 0.00003 0.00000 0.00185 0.00183 -0.38395 D46 -1.50928 0.00028 0.00028 0.00754 0.00781 -1.50147 D47 1.25410 0.00005 0.00009 0.00197 0.00205 1.25615 D48 0.43929 0.00000 0.00006 -0.00176 -0.00169 0.43760 D49 -0.68420 0.00024 0.00034 0.00393 0.00429 -0.67992 D50 2.07918 0.00001 0.00015 -0.00163 -0.00147 2.07771 D51 1.72783 -0.00011 -0.00014 -0.00147 -0.00160 1.72623 D52 0.60434 0.00013 0.00015 0.00423 0.00438 0.60871 D53 -2.91547 -0.00010 -0.00005 -0.00134 -0.00138 -2.91685 D54 -1.94317 -0.00002 -0.00005 -0.00125 -0.00129 -1.94446 D55 -3.06666 0.00023 0.00024 0.00444 0.00468 -3.06198 D56 -0.30328 0.00000 0.00004 -0.00112 -0.00108 -0.30436 D57 -0.00021 0.00000 0.00000 0.00001 0.00001 -0.00019 D58 0.38526 -0.00003 0.00000 -0.00183 -0.00181 0.38345 D59 -1.72827 0.00012 0.00014 0.00155 0.00168 -1.72658 D60 1.94265 0.00002 0.00005 0.00133 0.00138 1.94403 D61 -0.43980 0.00000 -0.00006 0.00178 0.00172 -0.43809 D62 1.12329 -0.00024 -0.00029 -0.00568 -0.00597 1.11733 D63 1.50876 -0.00028 -0.00028 -0.00752 -0.00779 1.50097 D64 -0.60477 -0.00013 -0.00015 -0.00415 -0.00429 -0.60906 D65 3.06615 -0.00022 -0.00024 -0.00436 -0.00460 3.06155 D66 0.68370 -0.00024 -0.00034 -0.00391 -0.00426 0.67944 D67 -1.64009 -0.00001 -0.00009 -0.00012 -0.00021 -1.64029 D68 -1.25462 -0.00005 -0.00008 -0.00196 -0.00203 -1.25665 D69 2.91503 0.00010 0.00005 0.00142 0.00147 2.91650 D70 0.30277 0.00001 -0.00004 0.00120 0.00116 0.30393 D71 -2.07969 -0.00001 -0.00015 0.00166 0.00150 -2.07819 Item Value Threshold Converged? Maximum Force 0.002069 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.029443 0.001800 NO RMS Displacement 0.006508 0.001200 NO Predicted change in Energy=-2.218409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089307 1.224175 -0.179310 2 6 0 -1.418815 0.000305 0.412460 3 6 0 -1.089725 -1.223878 -0.178955 4 6 0 1.089252 -1.224161 -0.179339 5 6 0 1.418830 -0.000304 0.412457 6 6 0 1.089772 1.223879 -0.178940 7 1 0 -1.296963 2.151518 0.348658 8 1 0 -1.601426 0.000495 1.488659 9 1 0 1.601481 -0.000517 1.488649 10 1 0 1.109202 1.307430 -1.263163 11 1 0 1.297623 2.150947 0.349437 12 1 0 -1.108480 1.307291 -1.263573 13 1 0 -1.297719 -2.150947 0.349366 14 1 0 -1.109112 -1.307395 -1.263183 15 1 0 1.108350 -1.307205 -1.263611 16 1 0 1.297057 -2.151527 0.348531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398794 0.000000 3 C 2.448052 1.398819 0.000000 4 C 3.277266 2.853058 2.178977 0.000000 5 C 2.853119 2.837645 2.853025 1.398811 0.000000 6 C 2.179079 2.853050 3.277456 2.448040 1.398804 7 H 1.087123 2.155606 3.422663 4.167495 3.465536 8 H 2.131145 1.091581 2.131164 3.394370 3.206268 9 H 3.394452 3.206302 3.394128 2.131166 1.091581 10 H 2.452573 3.302599 3.523962 2.753911 2.147962 11 H 2.614559 3.465295 4.167502 3.422628 2.155584 12 H 1.087612 2.147930 2.753826 3.523327 3.302450 13 H 3.422628 2.155581 1.087126 2.614592 3.465384 14 H 2.753910 2.147970 1.087613 2.452437 3.302537 15 H 3.523250 3.302327 2.452541 1.087615 2.147928 16 H 4.167579 3.465606 2.614479 1.087123 2.155615 6 7 8 9 10 6 C 0.000000 7 H 2.614456 0.000000 8 H 3.394127 2.453406 0.000000 9 H 2.131161 3.785739 3.202908 0.000000 10 H 1.087611 3.016635 4.077758 3.086346 0.000000 11 H 1.087125 2.594587 3.785070 2.453352 1.829619 12 H 2.452691 1.829626 3.086339 4.077864 2.217682 13 H 4.167574 4.302465 2.453351 3.785192 4.511529 14 H 3.523921 3.820655 3.086354 4.077723 3.429028 15 H 2.753769 4.510844 4.077739 3.086348 2.614635 16 H 3.422654 5.024454 3.785802 2.453443 3.820632 11 12 13 14 15 11 H 0.000000 12 H 3.017099 0.000000 13 H 5.024152 3.820574 0.000000 14 H 4.511436 2.614686 1.829608 0.000000 15 H 3.820546 3.427816 3.017079 2.217462 0.000000 16 H 4.302475 4.510976 2.594777 3.016592 1.829615 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089317 -1.224163 0.178658 2 6 0 -1.418816 -0.000292 -0.413112 3 6 0 -1.089718 1.223889 0.178303 4 6 0 1.089259 1.224158 0.178687 5 6 0 1.418829 0.000298 -0.413109 6 6 0 1.089762 -1.223882 0.178288 7 1 0 -1.296979 -2.151506 -0.349310 8 1 0 -1.601427 -0.000480 -1.489311 9 1 0 1.601480 0.000511 -1.489301 10 1 0 1.109193 -1.307433 1.262511 11 1 0 1.297608 -2.150952 -0.350089 12 1 0 -1.108490 -1.307279 1.262921 13 1 0 -1.297706 2.150960 -0.350018 14 1 0 -1.109104 1.307407 1.262531 15 1 0 1.108358 1.307202 1.262959 16 1 0 1.297070 2.151523 -0.349183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4148614 3.6302590 2.3007001 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4853361449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4913536. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492485612 A.U. after 11 cycles Convg = 0.3142D-08 -V/T = 2.0062 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 -0.002583045 -0.000460933 0.000477729 2 6 0.000599499 -0.000000400 -0.000162622 3 6 -0.002578284 0.000462129 0.000471064 4 6 0.002578454 0.000459663 0.000472424 5 6 -0.000600637 0.000004085 -0.000163854 6 6 0.002584858 -0.000462443 0.000475480 7 1 -0.000511226 -0.000336990 -0.000460585 8 1 -0.000189423 -0.000000257 -0.000652811 9 1 0.000188362 -0.000000564 -0.000652900 10 1 -0.000139864 0.000171457 0.000393722 11 1 0.000511172 -0.000335972 -0.000462356 12 1 0.000139698 0.000173799 0.000393624 13 1 -0.000504552 0.000335122 -0.000460603 14 1 0.000132429 -0.000171016 0.000394573 15 1 -0.000132991 -0.000174059 0.000395290 16 1 0.000505551 0.000336378 -0.000458174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002584858 RMS 0.000832234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000858989 RMS 0.000258133 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.18D-04 DEPred=-2.22D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 8.4853D-01 3.5593D-01 Trust test= 1.44D+00 RLast= 1.19D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01365 0.02342 0.02795 0.03364 0.03663 Eigenvalues --- 0.03742 0.04178 0.04179 0.04264 0.05047 Eigenvalues --- 0.05140 0.05245 0.05578 0.05773 0.06315 Eigenvalues --- 0.06335 0.07396 0.11422 0.11734 0.12445 Eigenvalues --- 0.13307 0.13336 0.14867 0.14986 0.15375 Eigenvalues --- 0.15496 0.15702 0.16411 0.28787 0.28900 Eigenvalues --- 0.29092 0.29515 0.30528 0.31683 0.31968 Eigenvalues --- 0.32429 0.36434 0.37608 0.38867 0.43087 Eigenvalues --- 0.47496 0.53779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.98584221D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.79924 -0.79924 Iteration 1 RMS(Cart)= 0.00714340 RMS(Int)= 0.00002180 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001829 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64334 -0.00082 -0.00156 0.00034 -0.00122 2.64212 R2 4.11786 0.00086 0.02876 0.01484 0.04360 4.16147 R3 2.05437 -0.00052 0.00178 -0.00169 0.00005 2.05441 R4 4.63469 0.00024 0.02224 0.00706 0.02931 4.66400 R5 4.94080 0.00051 0.02725 0.01468 0.04195 4.98275 R6 2.05529 -0.00040 0.00212 -0.00213 -0.00003 2.05526 R7 2.64339 -0.00082 -0.00155 0.00034 -0.00121 2.64218 R8 5.36237 0.00047 0.04143 0.00543 0.04684 5.40921 R9 2.06279 -0.00061 0.00136 -0.00219 -0.00082 2.06197 R10 4.11767 0.00086 0.02875 0.01481 0.04355 4.16122 R11 2.05437 -0.00052 0.00179 -0.00169 0.00005 2.05442 R12 2.05529 -0.00040 0.00212 -0.00213 -0.00004 2.05525 R13 4.63463 0.00024 0.02229 0.00708 0.02938 4.66401 R14 4.94065 0.00051 0.02718 0.01461 0.04182 4.98247 R15 2.64337 -0.00082 -0.00155 0.00034 -0.00120 2.64216 R16 4.94086 0.00051 0.02719 0.01460 0.04182 4.98268 R17 4.63443 0.00024 0.02228 0.00709 0.02937 4.66381 R18 2.05529 -0.00040 0.00212 -0.00213 -0.00004 2.05526 R19 2.05437 -0.00052 0.00179 -0.00169 0.00005 2.05441 R20 2.64336 -0.00082 -0.00156 0.00033 -0.00122 2.64214 R21 2.06279 -0.00061 0.00136 -0.00219 -0.00082 2.06197 R22 4.94061 0.00051 0.02723 0.01468 0.04194 4.98254 R23 2.05529 -0.00040 0.00212 -0.00213 -0.00003 2.05525 R24 2.05437 -0.00052 0.00178 -0.00169 0.00005 2.05441 R25 4.63491 0.00024 0.02225 0.00706 0.02932 4.66423 A1 1.80840 0.00000 0.00261 -0.00186 0.00075 1.80915 A2 2.08966 0.00004 -0.00152 0.00219 0.00067 2.09033 A3 2.01288 0.00000 0.00162 -0.00209 -0.00046 2.01242 A4 2.02599 -0.00005 0.00125 -0.00173 -0.00047 2.02552 A5 2.07655 0.00016 0.00016 0.00124 0.00141 2.07795 A6 1.93574 -0.00009 -0.00026 -0.00024 -0.00050 1.93524 A7 1.34262 0.00018 0.00207 0.00305 0.00509 1.34771 A8 1.99940 -0.00012 0.00129 -0.00181 -0.00054 1.99887 A9 0.73620 -0.00027 -0.00303 -0.00306 -0.00605 0.73014 A10 1.12923 -0.00007 -0.00062 -0.00164 -0.00227 1.12696 A11 1.76258 -0.00030 -0.00282 -0.00427 -0.00708 1.75550 A12 2.13108 0.00006 -0.00134 0.00293 0.00158 2.13266 A13 1.33319 0.00000 -0.00261 0.00186 -0.00075 1.33244 A14 2.04469 -0.00002 -0.00010 -0.00045 -0.00055 2.04414 A15 1.33311 0.00000 -0.00261 0.00186 -0.00075 1.33237 A16 2.04468 -0.00002 -0.00011 -0.00045 -0.00056 2.04412 A17 1.73888 0.00007 0.00127 0.00223 0.00350 1.74238 A18 1.80848 0.00000 0.00261 -0.00186 0.00075 1.80923 A19 2.08958 0.00004 -0.00153 0.00219 0.00066 2.09024 A20 2.07658 0.00016 0.00016 0.00124 0.00140 2.07798 A21 2.01260 0.00000 0.00164 -0.00206 -0.00042 2.01218 A22 2.02638 -0.00006 0.00122 -0.00175 -0.00052 2.02586 A23 1.99937 -0.00012 0.00130 -0.00181 -0.00053 1.99884 A24 1.93631 -0.00009 -0.00030 -0.00029 -0.00058 1.93573 A25 1.34287 0.00018 0.00204 0.00302 0.00503 1.34790 A26 1.12905 -0.00007 -0.00059 -0.00161 -0.00221 1.12685 A27 1.76212 -0.00030 -0.00277 -0.00422 -0.00697 1.75514 A28 0.73621 -0.00027 -0.00303 -0.00306 -0.00604 0.73017 A29 1.80845 0.00000 0.00261 -0.00185 0.00075 1.80920 A30 2.02604 -0.00005 0.00124 -0.00172 -0.00047 2.02557 A31 2.01293 0.00000 0.00162 -0.00208 -0.00046 2.01247 A32 2.07652 0.00016 0.00017 0.00124 0.00141 2.07793 A33 2.08965 0.00004 -0.00154 0.00219 0.00065 2.09030 A34 0.73620 -0.00027 -0.00303 -0.00305 -0.00604 0.73016 A35 1.76253 -0.00030 -0.00279 -0.00424 -0.00702 1.75550 A36 1.34277 0.00018 0.00204 0.00302 0.00503 1.34780 A37 1.12914 -0.00007 -0.00058 -0.00161 -0.00221 1.12693 A38 1.93584 -0.00009 -0.00028 -0.00026 -0.00053 1.93531 A39 1.99938 -0.00012 0.00130 -0.00181 -0.00053 1.99885 A40 1.33314 0.00000 -0.00261 0.00185 -0.00075 1.33239 A41 1.33314 0.00000 -0.00260 0.00187 -0.00073 1.33240 A42 1.73891 0.00007 0.00127 0.00222 0.00349 1.74240 A43 2.13106 0.00006 -0.00134 0.00293 0.00159 2.13265 A44 2.04470 -0.00002 -0.00011 -0.00045 -0.00057 2.04413 A45 2.04470 -0.00002 -0.00010 -0.00045 -0.00055 2.04414 A46 1.80846 0.00000 0.00260 -0.00187 0.00073 1.80919 A47 2.02634 -0.00006 0.00122 -0.00176 -0.00052 2.02582 A48 2.07659 0.00016 0.00015 0.00125 0.00140 2.07799 A49 2.08961 0.00004 -0.00152 0.00219 0.00068 2.09029 A50 2.01260 0.00000 0.00163 -0.00207 -0.00044 2.01216 A51 1.76219 -0.00030 -0.00280 -0.00425 -0.00705 1.75514 A52 1.34271 0.00018 0.00208 0.00305 0.00510 1.34781 A53 0.73620 -0.00027 -0.00304 -0.00306 -0.00605 0.73015 A54 1.99939 -0.00012 0.00129 -0.00181 -0.00053 1.99886 A55 1.12913 -0.00007 -0.00062 -0.00164 -0.00228 1.12686 A56 1.93616 -0.00009 -0.00027 -0.00026 -0.00053 1.93563 D1 -1.11771 0.00003 0.00479 -0.00226 0.00253 -1.11518 D2 -0.00019 0.00000 0.00001 0.00001 0.00002 -0.00017 D3 1.63990 0.00009 0.00019 0.00358 0.00377 1.64366 D4 -3.06178 -0.00001 0.00370 -0.00356 0.00013 -3.06164 D5 -1.94426 -0.00004 -0.00108 -0.00129 -0.00238 -1.94663 D6 -0.30417 0.00005 -0.00090 0.00227 0.00137 -0.30280 D7 -0.67995 -0.00011 0.00344 -0.00393 -0.00048 -0.68043 D8 0.43757 -0.00014 -0.00134 -0.00166 -0.00298 0.43458 D9 2.07766 -0.00006 -0.00116 0.00190 0.00076 2.07842 D10 -1.50148 0.00020 0.00626 0.00033 0.00655 -1.49492 D11 -0.38396 0.00017 0.00148 0.00260 0.00405 -0.37991 D12 1.25613 0.00026 0.00165 0.00617 0.00779 1.26392 D13 0.60877 -0.00014 0.00347 -0.00639 -0.00292 0.60586 D14 1.72629 -0.00017 -0.00131 -0.00412 -0.00543 1.72087 D15 -2.91680 -0.00009 -0.00113 -0.00056 -0.00168 -2.91849 D16 0.00039 0.00000 -0.00002 -0.00003 -0.00004 0.00035 D17 1.11736 -0.00003 -0.00477 0.00229 -0.00248 1.11487 D18 3.06176 0.00001 -0.00372 0.00356 -0.00015 3.06161 D19 -0.60899 0.00014 -0.00347 0.00638 0.00290 -0.60608 D20 0.67942 0.00011 -0.00340 0.00397 0.00055 0.67997 D21 1.50097 -0.00020 -0.00622 -0.00028 -0.00646 1.49451 D22 -0.00020 0.00000 0.00001 0.00002 0.00002 -0.00018 D23 1.94420 0.00004 0.00106 0.00129 0.00236 1.94656 D24 -1.72654 0.00017 0.00131 0.00411 0.00541 -1.72113 D25 -0.43814 0.00014 0.00138 0.00170 0.00306 -0.43508 D26 0.38341 -0.00017 -0.00143 -0.00255 -0.00395 0.37946 D27 -1.64025 -0.00009 -0.00017 -0.00355 -0.00372 -1.64398 D28 0.30415 -0.00005 0.00088 -0.00227 -0.00139 0.30276 D29 2.91659 0.00009 0.00113 0.00055 0.00167 2.91826 D30 -2.07819 0.00006 0.00120 -0.00186 -0.00068 -2.07888 D31 -1.25664 -0.00025 -0.00161 -0.00612 -0.00770 -1.26434 D32 -2.24086 -0.00006 -0.00108 -0.00151 -0.00260 -2.24346 D33 0.00030 0.00000 -0.00001 -0.00002 -0.00003 0.00027 D34 2.02132 -0.00003 -0.00054 -0.00077 -0.00131 2.02001 D35 0.00031 0.00000 -0.00001 -0.00002 -0.00004 0.00028 D36 2.24147 0.00006 0.00105 0.00147 0.00253 2.24400 D37 -2.02070 0.00003 0.00053 0.00072 0.00126 -2.01945 D38 2.02132 -0.00003 -0.00055 -0.00077 -0.00132 2.01999 D39 -2.02071 0.00003 0.00051 0.00072 0.00124 -2.01947 D40 0.00030 0.00000 -0.00001 -0.00002 -0.00003 0.00027 D41 0.00041 0.00000 -0.00002 -0.00003 -0.00005 0.00036 D42 -0.00020 0.00000 0.00001 0.00002 0.00002 -0.00018 D43 -1.11772 0.00003 0.00478 -0.00226 0.00252 -1.11520 D44 1.63990 0.00009 0.00018 0.00357 0.00376 1.64366 D45 -0.38395 0.00017 0.00147 0.00260 0.00402 -0.37992 D46 -1.50147 0.00020 0.00624 0.00032 0.00652 -1.49495 D47 1.25615 0.00026 0.00164 0.00615 0.00776 1.26391 D48 0.43760 -0.00014 -0.00135 -0.00166 -0.00299 0.43461 D49 -0.67992 -0.00011 0.00343 -0.00394 -0.00050 -0.68041 D50 2.07771 -0.00006 -0.00118 0.00189 0.00074 2.07844 D51 1.72623 -0.00017 -0.00128 -0.00408 -0.00535 1.72088 D52 0.60871 -0.00014 0.00350 -0.00636 -0.00285 0.60586 D53 -2.91685 -0.00009 -0.00110 -0.00052 -0.00162 -2.91847 D54 -1.94446 -0.00004 -0.00103 -0.00126 -0.00231 -1.94677 D55 -3.06198 -0.00001 0.00374 -0.00354 0.00019 -3.06179 D56 -0.30436 0.00005 -0.00086 0.00229 0.00143 -0.30293 D57 -0.00019 0.00000 0.00001 0.00001 0.00002 -0.00017 D58 0.38345 -0.00017 -0.00145 -0.00257 -0.00398 0.37947 D59 -1.72658 0.00017 0.00135 0.00415 0.00549 -1.72109 D60 1.94403 0.00004 0.00110 0.00131 0.00242 1.94645 D61 -0.43809 0.00014 0.00137 0.00170 0.00305 -0.43504 D62 1.11733 -0.00003 -0.00477 0.00229 -0.00248 1.11484 D63 1.50097 -0.00020 -0.00623 -0.00030 -0.00649 1.49448 D64 -0.60906 0.00014 -0.00343 0.00642 0.00298 -0.60608 D65 3.06155 0.00001 -0.00367 0.00358 -0.00008 3.06147 D66 0.67944 0.00011 -0.00341 0.00397 0.00054 0.67998 D67 -1.64029 -0.00009 -0.00016 -0.00355 -0.00371 -1.64401 D68 -1.25665 -0.00026 -0.00162 -0.00613 -0.00772 -1.26437 D69 2.91650 0.00009 0.00117 0.00059 0.00175 2.91825 D70 0.30393 -0.00005 0.00093 -0.00225 -0.00132 0.30262 D71 -2.07819 0.00006 0.00120 -0.00186 -0.00069 -2.07887 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.030398 0.001800 NO RMS Displacement 0.007145 0.001200 NO Predicted change in Energy=-1.317722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100844 1.224157 -0.178578 2 6 0 -1.431208 0.000300 0.411217 3 6 0 -1.101247 -1.223844 -0.178280 4 6 0 1.100777 -1.224139 -0.178624 5 6 0 1.431221 -0.000296 0.411208 6 6 0 1.101309 1.223853 -0.178254 7 1 0 -1.309805 2.151438 0.349034 8 1 0 -1.617512 0.000460 1.486341 9 1 0 1.617555 -0.000504 1.486327 10 1 0 1.114897 1.308812 -1.262438 11 1 0 1.310503 2.150881 0.349715 12 1 0 -1.114226 1.308735 -1.262796 13 1 0 -1.310527 -2.150872 0.349656 14 1 0 -1.114859 -1.308776 -1.262467 15 1 0 1.114147 -1.308665 -1.262848 16 1 0 1.309838 -2.151433 0.348928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398150 0.000000 3 C 2.448001 1.398181 0.000000 4 C 3.292611 2.873694 2.202024 0.000000 5 C 2.873758 2.862429 2.873667 1.398173 0.000000 6 C 2.202153 2.873709 3.292791 2.447993 1.398159 7 H 1.087147 2.155458 3.422584 4.181369 3.485261 8 H 2.129868 1.091147 2.129886 3.414799 3.232752 9 H 3.414878 3.232773 3.414581 2.129884 1.091147 10 H 2.468081 3.316018 3.535680 2.755121 2.148235 11 H 2.636760 3.485077 4.181398 3.422556 2.155439 12 H 1.087595 2.148208 2.755050 3.535127 3.315894 13 H 3.422545 2.155434 1.087150 2.636722 3.485104 14 H 2.755133 2.148249 1.087594 2.467979 3.315997 15 H 3.535111 3.315828 2.468086 1.087596 2.148216 16 H 4.181418 3.485279 2.636608 1.087149 2.155459 6 7 8 9 10 6 C 0.000000 7 H 2.636649 0.000000 8 H 3.414609 2.452521 0.000000 9 H 2.129880 3.807062 3.235067 0.000000 10 H 1.087593 3.030847 4.090676 3.085884 0.000000 11 H 1.087149 2.620308 3.806508 2.452474 1.829311 12 H 2.468204 1.829316 3.085877 4.090772 2.229122 13 H 4.181437 4.302310 2.452452 3.806543 4.522272 14 H 3.535694 3.822044 3.085888 4.090664 3.438543 15 H 2.755024 4.521727 4.090698 3.085883 2.617477 16 H 3.422567 5.037581 3.807063 2.452522 3.822015 11 12 13 14 15 11 H 0.000000 12 H 3.031289 0.000000 13 H 5.037349 3.821966 0.000000 14 H 4.522250 2.617511 1.829304 0.000000 15 H 3.821960 3.437503 3.031258 2.229005 0.000000 16 H 4.302314 4.521781 2.620365 3.030812 1.829310 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100874 -1.224125 0.177960 2 6 0 -1.431210 -0.000260 -0.411834 3 6 0 -1.101219 1.223876 0.177662 4 6 0 1.100805 1.224119 0.178007 5 6 0 1.431220 0.000267 -0.411826 6 6 0 1.101279 -1.223874 0.177636 7 1 0 -1.309857 -2.151401 -0.349651 8 1 0 -1.617513 -0.000416 -1.486959 9 1 0 1.617553 0.000471 -1.486945 10 1 0 1.114864 -1.308833 1.261820 11 1 0 1.310450 -2.150907 -0.350333 12 1 0 -1.114258 -1.308703 1.262179 13 1 0 -1.310477 2.150909 -0.350274 14 1 0 -1.114829 1.308809 1.261849 15 1 0 1.114176 1.308644 1.262231 16 1 0 1.309888 2.151408 -0.349546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4166609 3.5714233 2.2762310 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8376565537 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4913536. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492659834 A.U. after 11 cycles Convg = 0.4663D-08 -V/T = 2.0063 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 -0.002313480 0.000147853 -0.000010605 2 6 0.003036630 -0.000000749 0.000362491 3 6 -0.002302720 -0.000145870 -0.000014156 4 6 0.002302659 -0.000149290 -0.000011535 5 6 -0.003037264 0.000004096 0.000361197 6 6 0.002314299 0.000145058 -0.000013025 7 1 -0.000241423 -0.000352315 -0.000374901 8 1 -0.000376606 0.000000396 -0.000363083 9 1 0.000376099 0.000000179 -0.000362965 10 1 -0.000496729 0.000074365 0.000388317 11 1 0.000240192 -0.000351476 -0.000376675 12 1 0.000497946 0.000075937 0.000388790 13 1 -0.000236502 0.000350570 -0.000376818 14 1 0.000491972 -0.000074067 0.000388640 15 1 -0.000493077 -0.000076223 0.000389323 16 1 0.000238004 0.000351535 -0.000374996 ------------------------------------------------------------------- Cartesian Forces: Max 0.003037264 RMS 0.000952514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000456702 RMS 0.000184476 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.74D-04 DEPred=-1.32D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.4853D-01 4.0004D-01 Trust test= 1.32D+00 RLast= 1.33D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00866 0.02334 0.02797 0.03369 0.03667 Eigenvalues --- 0.03740 0.04168 0.04265 0.04745 0.05041 Eigenvalues --- 0.05136 0.05233 0.05658 0.05781 0.06277 Eigenvalues --- 0.06323 0.07397 0.11752 0.12132 0.12440 Eigenvalues --- 0.13302 0.13338 0.14855 0.14983 0.15380 Eigenvalues --- 0.15497 0.15743 0.16411 0.28875 0.28996 Eigenvalues --- 0.29164 0.29615 0.30605 0.30926 0.32028 Eigenvalues --- 0.32496 0.36434 0.36778 0.38973 0.43169 Eigenvalues --- 0.47488 0.53296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.85832698D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92639 -1.31314 0.38674 Iteration 1 RMS(Cart)= 0.00525670 RMS(Int)= 0.00002115 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00001480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001480 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64212 -0.00037 -0.00037 -0.00140 -0.00178 2.64034 R2 4.16147 0.00041 0.02648 0.00932 0.03579 4.19726 R3 2.05441 -0.00042 -0.00082 0.00017 -0.00069 2.05373 R4 4.66400 -0.00004 0.01639 0.00322 0.01960 4.68360 R5 4.98275 0.00021 0.02568 0.00985 0.03555 5.01830 R6 2.05526 -0.00028 -0.00106 0.00043 -0.00063 2.05462 R7 2.64218 -0.00037 -0.00037 -0.00139 -0.00177 2.64041 R8 5.40921 -0.00046 0.02334 -0.00294 0.02042 5.42963 R9 2.06197 -0.00029 -0.00142 0.00085 -0.00057 2.06140 R10 4.16122 0.00040 0.02644 0.00925 0.03568 4.19690 R11 2.05442 -0.00042 -0.00082 0.00017 -0.00068 2.05373 R12 2.05525 -0.00028 -0.00106 0.00043 -0.00063 2.05462 R13 4.66401 -0.00004 0.01643 0.00319 0.01962 4.68363 R14 4.98247 0.00021 0.02559 0.00978 0.03538 5.01785 R15 2.64216 -0.00037 -0.00037 -0.00139 -0.00176 2.64040 R16 4.98268 0.00021 0.02558 0.00977 0.03537 5.01805 R17 4.66381 -0.00004 0.01643 0.00320 0.01963 4.68344 R18 2.05526 -0.00028 -0.00106 0.00043 -0.00063 2.05462 R19 2.05441 -0.00042 -0.00082 0.00017 -0.00068 2.05373 R20 2.64214 -0.00038 -0.00038 -0.00140 -0.00178 2.64035 R21 2.06197 -0.00029 -0.00142 0.00085 -0.00057 2.06139 R22 4.98254 0.00021 0.02568 0.00986 0.03555 5.01809 R23 2.05525 -0.00028 -0.00106 0.00043 -0.00063 2.05462 R24 2.05441 -0.00042 -0.00082 0.00017 -0.00069 2.05373 R25 4.66423 -0.00004 0.01639 0.00320 0.01959 4.68382 A1 1.80915 -0.00013 -0.00057 -0.00226 -0.00282 1.80633 A2 2.09033 0.00005 0.00136 0.00029 0.00165 2.09198 A3 2.01242 -0.00010 -0.00121 -0.00205 -0.00326 2.00916 A4 2.02552 -0.00017 -0.00104 -0.00260 -0.00364 2.02188 A5 2.07795 0.00016 0.00122 0.00134 0.00255 2.08050 A6 1.93524 -0.00003 -0.00033 0.00064 0.00030 1.93555 A7 1.34771 0.00016 0.00371 0.00164 0.00533 1.35305 A8 1.99887 -0.00010 -0.00112 0.00063 -0.00051 1.99835 A9 0.73014 -0.00017 -0.00414 -0.00089 -0.00501 0.72513 A10 1.12696 -0.00009 -0.00181 -0.00270 -0.00450 1.12245 A11 1.75550 -0.00023 -0.00520 -0.00305 -0.00824 1.74726 A12 2.13266 0.00026 0.00211 0.00064 0.00276 2.13542 A13 1.33244 0.00013 0.00057 0.00226 0.00282 1.33526 A14 2.04414 -0.00008 -0.00046 0.00094 0.00045 2.04458 A15 1.33237 0.00013 0.00057 0.00225 0.00281 1.33518 A16 2.04412 -0.00008 -0.00047 0.00094 0.00044 2.04457 A17 1.74238 0.00003 0.00263 0.00198 0.00461 1.74700 A18 1.80923 -0.00013 -0.00057 -0.00225 -0.00281 1.80641 A19 2.09024 0.00005 0.00136 0.00030 0.00165 2.09189 A20 2.07798 0.00016 0.00122 0.00133 0.00253 2.08051 A21 2.01218 -0.00010 -0.00118 -0.00202 -0.00320 2.00899 A22 2.02586 -0.00017 -0.00107 -0.00260 -0.00368 2.02219 A23 1.99884 -0.00010 -0.00112 0.00062 -0.00052 1.99833 A24 1.93573 -0.00003 -0.00039 0.00060 0.00021 1.93594 A25 1.34790 0.00016 0.00367 0.00161 0.00527 1.35317 A26 1.12685 -0.00009 -0.00176 -0.00267 -0.00443 1.12242 A27 1.75514 -0.00023 -0.00512 -0.00299 -0.00811 1.74703 A28 0.73017 -0.00017 -0.00413 -0.00088 -0.00500 0.72517 A29 1.80920 -0.00013 -0.00057 -0.00225 -0.00281 1.80640 A30 2.02557 -0.00016 -0.00103 -0.00258 -0.00362 2.02195 A31 2.01247 -0.00010 -0.00121 -0.00205 -0.00325 2.00923 A32 2.07793 0.00016 0.00123 0.00133 0.00254 2.08047 A33 2.09030 0.00005 0.00135 0.00029 0.00164 2.09194 A34 0.73016 -0.00017 -0.00413 -0.00088 -0.00500 0.72516 A35 1.75550 -0.00023 -0.00516 -0.00302 -0.00817 1.74733 A36 1.34780 0.00016 0.00367 0.00162 0.00528 1.35307 A37 1.12693 -0.00009 -0.00176 -0.00268 -0.00443 1.12250 A38 1.93531 -0.00003 -0.00036 0.00063 0.00028 1.93559 A39 1.99885 -0.00010 -0.00112 0.00062 -0.00052 1.99833 A40 1.33239 0.00013 0.00057 0.00225 0.00281 1.33519 A41 1.33240 0.00013 0.00058 0.00226 0.00284 1.33524 A42 1.74240 0.00003 0.00262 0.00197 0.00460 1.74701 A43 2.13265 0.00026 0.00212 0.00064 0.00277 2.13542 A44 2.04413 -0.00008 -0.00047 0.00094 0.00044 2.04457 A45 2.04414 -0.00008 -0.00046 0.00093 0.00044 2.04458 A46 1.80919 -0.00013 -0.00058 -0.00226 -0.00284 1.80635 A47 2.02582 -0.00017 -0.00107 -0.00262 -0.00370 2.02212 A48 2.07799 0.00016 0.00122 0.00134 0.00255 2.08053 A49 2.09029 0.00005 0.00136 0.00029 0.00165 2.09194 A50 2.01216 -0.00010 -0.00119 -0.00204 -0.00323 2.00893 A51 1.75514 -0.00023 -0.00517 -0.00302 -0.00819 1.74695 A52 1.34781 0.00016 0.00372 0.00163 0.00533 1.35314 A53 0.73015 -0.00017 -0.00414 -0.00089 -0.00501 0.72514 A54 1.99886 -0.00010 -0.00112 0.00063 -0.00051 1.99835 A55 1.12686 -0.00009 -0.00181 -0.00270 -0.00450 1.12236 A56 1.93563 -0.00003 -0.00036 0.00061 0.00026 1.93589 D1 -1.11518 -0.00014 0.00003 -0.00443 -0.00440 -1.11958 D2 -0.00017 0.00000 0.00002 0.00001 0.00003 -0.00014 D3 1.64366 0.00011 0.00340 0.00319 0.00661 1.65027 D4 -3.06164 -0.00013 -0.00167 -0.00389 -0.00556 -3.06720 D5 -1.94663 0.00001 -0.00168 0.00055 -0.00114 -1.94777 D6 -0.30280 0.00012 0.00170 0.00374 0.00544 -0.29736 D7 -0.68043 -0.00025 -0.00210 -0.00513 -0.00723 -0.68766 D8 0.43458 -0.00011 -0.00212 -0.00070 -0.00281 0.43177 D9 2.07842 0.00000 0.00127 0.00249 0.00377 2.08218 D10 -1.49492 0.00000 0.00304 -0.00318 -0.00017 -1.49509 D11 -0.37991 0.00014 0.00303 0.00126 0.00425 -0.37566 D12 1.26392 0.00026 0.00642 0.00444 0.01083 1.27475 D13 0.60586 -0.00034 -0.00438 -0.00882 -0.01320 0.59265 D14 1.72087 -0.00021 -0.00439 -0.00438 -0.00878 1.71209 D15 -2.91849 -0.00009 -0.00101 -0.00120 -0.00220 -2.92069 D16 0.00035 0.00000 -0.00003 -0.00002 -0.00006 0.00029 D17 1.11487 0.00014 0.00001 0.00446 0.00446 1.11933 D18 3.06161 0.00013 0.00166 0.00390 0.00557 3.06718 D19 -0.60608 0.00034 0.00437 0.00880 0.01318 -0.59291 D20 0.67997 0.00025 0.00216 0.00517 0.00732 0.68729 D21 1.49451 0.00000 -0.00298 0.00322 0.00028 1.49479 D22 -0.00018 0.00000 0.00002 0.00001 0.00003 -0.00014 D23 1.94656 -0.00001 0.00167 -0.00054 0.00114 1.94770 D24 -1.72113 0.00020 0.00438 0.00436 0.00875 -1.71238 D25 -0.43508 0.00011 0.00217 0.00072 0.00289 -0.43218 D26 0.37946 -0.00014 -0.00297 -0.00122 -0.00415 0.37531 D27 -1.64398 -0.00011 -0.00337 -0.00316 -0.00654 -1.65052 D28 0.30276 -0.00012 -0.00171 -0.00372 -0.00543 0.29733 D29 2.91826 0.00009 0.00100 0.00118 0.00217 2.92043 D30 -2.07888 0.00000 -0.00121 -0.00245 -0.00368 -2.08256 D31 -1.26434 -0.00025 -0.00635 -0.00440 -0.01072 -1.27506 D32 -2.24346 -0.00016 -0.00189 0.00152 -0.00038 -2.24384 D33 0.00027 0.00000 -0.00002 -0.00002 -0.00004 0.00023 D34 2.02001 -0.00008 -0.00095 0.00075 -0.00021 2.01980 D35 0.00028 0.00000 -0.00003 -0.00002 -0.00005 0.00023 D36 2.24400 0.00016 0.00184 -0.00156 0.00029 2.24429 D37 -2.01945 0.00008 0.00091 -0.00079 0.00012 -2.01932 D38 2.01999 -0.00008 -0.00096 0.00075 -0.00021 2.01978 D39 -2.01947 0.00008 0.00090 -0.00079 0.00012 -2.01934 D40 0.00027 0.00000 -0.00002 -0.00002 -0.00004 0.00023 D41 0.00036 0.00000 -0.00004 -0.00003 -0.00006 0.00030 D42 -0.00018 0.00000 0.00002 0.00001 0.00003 -0.00014 D43 -1.11520 -0.00014 0.00002 -0.00443 -0.00441 -1.11961 D44 1.64366 0.00011 0.00339 0.00318 0.00659 1.65025 D45 -0.37992 0.00014 0.00302 0.00125 0.00423 -0.37569 D46 -1.49495 0.00000 0.00302 -0.00319 -0.00021 -1.49515 D47 1.26391 0.00025 0.00639 0.00443 0.01079 1.27470 D48 0.43461 -0.00011 -0.00212 -0.00069 -0.00281 0.43180 D49 -0.68041 -0.00025 -0.00212 -0.00514 -0.00725 -0.68766 D50 2.07844 0.00000 0.00125 0.00248 0.00375 2.08219 D51 1.72088 -0.00020 -0.00434 -0.00434 -0.00869 1.71219 D52 0.60586 -0.00034 -0.00434 -0.00878 -0.01313 0.59273 D53 -2.91847 -0.00009 -0.00097 -0.00117 -0.00213 -2.92060 D54 -1.94677 0.00001 -0.00164 0.00056 -0.00109 -1.94785 D55 -3.06179 -0.00013 -0.00163 -0.00389 -0.00553 -3.06732 D56 -0.30293 0.00012 0.00174 0.00373 0.00547 -0.29746 D57 -0.00017 0.00000 0.00002 0.00001 0.00003 -0.00014 D58 0.37947 -0.00014 -0.00299 -0.00123 -0.00418 0.37528 D59 -1.72109 0.00021 0.00444 0.00439 0.00884 -1.71226 D60 1.94645 -0.00001 0.00171 -0.00054 0.00118 1.94763 D61 -0.43504 0.00011 0.00216 0.00072 0.00289 -0.43215 D62 1.11484 0.00014 0.00001 0.00445 0.00445 1.11930 D63 1.49448 0.00000 -0.00300 0.00321 0.00024 1.49472 D64 -0.60608 0.00034 0.00443 0.00883 0.01326 -0.59281 D65 3.06147 0.00013 0.00170 0.00390 0.00560 3.06707 D66 0.67998 0.00025 0.00215 0.00516 0.00731 0.68729 D67 -1.64401 -0.00011 -0.00336 -0.00317 -0.00654 -1.65055 D68 -1.26437 -0.00025 -0.00637 -0.00441 -0.01075 -1.27512 D69 2.91825 0.00009 0.00106 0.00121 0.00227 2.92052 D70 0.30262 -0.00012 -0.00167 -0.00372 -0.00539 0.29722 D71 -2.07887 0.00000 -0.00122 -0.00246 -0.00368 -2.08256 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.021606 0.001800 NO RMS Displacement 0.005261 0.001200 NO Predicted change in Energy=-5.095720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110313 1.224274 -0.178030 2 6 0 -1.436613 0.000294 0.411536 3 6 0 -1.110685 -1.223944 -0.177795 4 6 0 1.110219 -1.224256 -0.178087 5 6 0 1.436624 -0.000286 0.411522 6 6 0 1.110779 1.223959 -0.177763 7 1 0 -1.321205 2.151584 0.348014 8 1 0 -1.627821 0.000425 1.485491 9 1 0 1.627852 -0.000475 1.485472 10 1 0 1.117081 1.309400 -1.261639 11 1 0 1.321937 2.151042 0.348579 12 1 0 -1.116458 1.309393 -1.261935 13 1 0 -1.321882 -2.151032 0.348526 14 1 0 -1.117089 -1.309359 -1.261674 15 1 0 1.116426 -1.309337 -1.261996 16 1 0 1.321168 -2.151575 0.347920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397207 0.000000 3 C 2.448218 1.397247 0.000000 4 C 3.305459 2.886786 2.220904 0.000000 5 C 2.886868 2.873237 2.886766 1.397240 0.000000 6 C 2.221092 2.886839 3.305621 2.448215 1.397214 7 H 1.086785 2.155320 3.422716 4.193436 3.498600 8 H 2.129066 1.090843 2.129091 3.429898 3.247189 9 H 3.429985 3.247197 3.429712 2.129088 1.090843 10 H 2.478455 3.321842 3.543373 2.755638 2.148686 11 H 2.655570 3.498468 4.193477 3.422694 2.155302 12 H 1.087260 2.148662 2.755574 3.542908 3.321738 13 H 3.422676 2.155304 1.086788 2.655438 3.498432 14 H 2.755654 2.148702 1.087259 2.478367 3.321853 15 H 3.542956 3.321724 2.478469 1.087261 2.148675 16 H 4.193457 3.498563 2.655331 1.086786 2.155324 6 7 8 9 10 6 C 0.000000 7 H 2.655461 0.000000 8 H 3.429778 2.452622 0.000000 9 H 2.129074 3.823887 3.255674 0.000000 10 H 1.087257 3.040641 4.098125 3.085982 0.000000 11 H 1.086787 2.643142 3.823453 2.452577 1.828423 12 H 2.478571 1.828426 3.085975 4.098200 2.233539 13 H 4.193493 4.302616 2.452561 3.823411 4.529432 14 H 3.543439 3.822419 3.085984 4.098133 3.442298 15 H 2.755573 4.529034 4.098177 3.085978 2.618737 16 H 3.422695 5.049684 3.823834 2.452613 3.822392 11 12 13 14 15 11 H 0.000000 12 H 3.041036 0.000000 13 H 5.049516 3.822345 0.000000 14 H 4.529474 2.618752 1.828414 0.000000 15 H 3.822357 3.441441 3.040982 2.233515 0.000000 16 H 4.302617 4.529013 2.643050 3.040595 1.828419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.110362 -1.224224 0.177705 2 6 0 -1.436615 -0.000231 -0.411861 3 6 0 -1.110639 1.223994 0.177470 4 6 0 1.110265 1.224219 0.177763 5 6 0 1.436622 0.000237 -0.411847 6 6 0 1.110730 -1.223996 0.177438 7 1 0 -1.321291 -2.151526 -0.348339 8 1 0 -1.627823 -0.000355 -1.485816 9 1 0 1.627851 0.000418 -1.485797 10 1 0 1.117028 -1.309437 1.261314 11 1 0 1.321851 -2.151086 -0.348904 12 1 0 -1.116511 -1.309343 1.261610 13 1 0 -1.321799 2.151090 -0.348851 14 1 0 -1.117040 1.309409 1.261349 15 1 0 1.116475 1.309301 1.261671 16 1 0 1.321250 2.151530 -0.348245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4165602 3.5323754 2.2598845 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.4142074278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4913536. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492763595 A.U. after 10 cycles Convg = 0.8194D-08 -V/T = 2.0063 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 -0.001808797 0.000461101 -0.000266215 2 6 0.003344943 0.000001541 0.000492707 3 6 -0.001788770 -0.000461494 -0.000268386 4 6 0.001788647 -0.000464367 -0.000266021 5 6 -0.003345129 0.000005106 0.000491912 6 6 0.001808704 0.000458373 -0.000268089 7 1 -0.000054420 -0.000211980 -0.000110789 8 1 -0.000346575 0.000000398 -0.000175410 9 1 0.000346505 0.000000270 -0.000175315 10 1 -0.000551028 -0.000077263 0.000220366 11 1 0.000052542 -0.000211392 -0.000112471 12 1 0.000553014 -0.000075944 0.000221330 13 1 -0.000051550 0.000210853 -0.000113295 14 1 0.000548249 0.000077465 0.000220338 15 1 -0.000549648 0.000075843 0.000221131 16 1 0.000053314 0.000211489 -0.000111792 ------------------------------------------------------------------- Cartesian Forces: Max 0.003345129 RMS 0.000900404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000715171 RMS 0.000146121 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.04D-04 DEPred=-5.10D-05 R= 2.04D+00 SS= 1.41D+00 RLast= 1.13D-01 DXNew= 8.4853D-01 3.3845D-01 Trust test= 2.04D+00 RLast= 1.13D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00476 0.02324 0.02800 0.03370 0.03678 Eigenvalues --- 0.03728 0.04161 0.04274 0.04867 0.05029 Eigenvalues --- 0.05128 0.05228 0.05429 0.05806 0.06247 Eigenvalues --- 0.06303 0.07424 0.11738 0.11858 0.12449 Eigenvalues --- 0.13324 0.13424 0.14856 0.15003 0.15381 Eigenvalues --- 0.15499 0.15501 0.16399 0.28952 0.28991 Eigenvalues --- 0.29049 0.29711 0.29741 0.30663 0.32080 Eigenvalues --- 0.32558 0.36434 0.36574 0.39009 0.43193 Eigenvalues --- 0.47517 0.55366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.61934685D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.23800 -4.97785 1.98388 -0.24403 Iteration 1 RMS(Cart)= 0.00721419 RMS(Int)= 0.00010716 Iteration 2 RMS(Cart)= 0.00008941 RMS(Int)= 0.00007569 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007569 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.64034 -0.00005 -0.00412 0.00062 -0.00353 2.63681 R2 4.19726 0.00014 0.04880 0.00496 0.05373 4.25098 R3 2.05373 -0.00020 -0.00175 0.00066 -0.00113 2.05260 R4 4.68360 -0.00012 0.01928 0.00180 0.02103 4.70463 R5 5.01830 0.00007 0.05042 0.00336 0.05378 5.07208 R6 2.05462 -0.00013 -0.00134 0.00002 -0.00126 2.05336 R7 2.64041 -0.00005 -0.00409 0.00064 -0.00347 2.63694 R8 5.42963 -0.00072 -0.00270 0.00046 -0.00204 5.42760 R9 2.06140 -0.00011 -0.00001 -0.00071 -0.00073 2.06067 R10 4.19690 0.00014 0.04853 0.00478 0.05328 4.25018 R11 2.05373 -0.00020 -0.00175 0.00066 -0.00113 2.05261 R12 2.05462 -0.00013 -0.00134 0.00003 -0.00126 2.05336 R13 4.68363 -0.00012 0.01922 0.00167 0.02085 4.70448 R14 5.01785 0.00007 0.05011 0.00325 0.05336 5.07121 R15 2.64040 -0.00005 -0.00408 0.00064 -0.00347 2.63694 R16 5.01805 0.00007 0.05006 0.00323 0.05330 5.07135 R17 4.68344 -0.00012 0.01927 0.00169 0.02090 4.70434 R18 2.05462 -0.00013 -0.00134 0.00003 -0.00126 2.05337 R19 2.05373 -0.00020 -0.00175 0.00066 -0.00113 2.05260 R20 2.64035 -0.00005 -0.00413 0.00062 -0.00354 2.63682 R21 2.06139 -0.00011 -0.00001 -0.00071 -0.00073 2.06067 R22 5.01809 0.00007 0.05046 0.00337 0.05384 5.07194 R23 2.05462 -0.00013 -0.00135 0.00003 -0.00126 2.05336 R24 2.05373 -0.00020 -0.00175 0.00066 -0.00113 2.05260 R25 4.68382 -0.00012 0.01922 0.00178 0.02095 4.70477 A1 1.80633 -0.00016 -0.00964 -0.00093 -0.01053 1.79580 A2 2.09198 0.00003 0.00371 -0.00005 0.00359 2.09557 A3 2.00916 -0.00015 -0.00925 -0.00158 -0.01076 1.99840 A4 2.02188 -0.00018 -0.01060 -0.00119 -0.01179 2.01009 A5 2.08050 0.00007 0.00585 -0.00103 0.00466 2.08516 A6 1.93555 0.00002 0.00177 0.00014 0.00188 1.93743 A7 1.35305 0.00009 0.00905 -0.00084 0.00824 1.36129 A8 1.99835 0.00001 -0.00034 0.00279 0.00236 2.00071 A9 0.72513 -0.00006 -0.00662 0.00038 -0.00632 0.71881 A10 1.12245 -0.00009 -0.01082 -0.00128 -0.01202 1.11044 A11 1.74726 -0.00012 -0.01522 -0.00049 -0.01575 1.73151 A12 2.13542 0.00030 0.00577 0.00165 0.00725 2.14267 A13 1.33526 0.00016 0.00964 0.00093 0.01053 1.34579 A14 2.04458 -0.00010 0.00237 -0.00052 0.00160 2.04618 A15 1.33518 0.00016 0.00961 0.00090 0.01046 1.34564 A16 2.04457 -0.00010 0.00238 -0.00053 0.00160 2.04616 A17 1.74700 0.00000 0.00924 0.00009 0.00932 1.75632 A18 1.80641 -0.00016 -0.00961 -0.00090 -0.01046 1.79595 A19 2.09189 0.00003 0.00372 -0.00006 0.00359 2.09548 A20 2.08051 0.00007 0.00582 -0.00105 0.00461 2.08512 A21 2.00899 -0.00014 -0.00912 -0.00153 -0.01059 1.99840 A22 2.02219 -0.00018 -0.01064 -0.00116 -0.01181 2.01038 A23 1.99833 0.00001 -0.00036 0.00278 0.00232 2.00065 A24 1.93594 0.00002 0.00160 0.00014 0.00171 1.93765 A25 1.35317 0.00008 0.00893 -0.00084 0.00813 1.36129 A26 1.12242 -0.00008 -0.01067 -0.00126 -0.01185 1.11058 A27 1.74703 -0.00012 -0.01498 -0.00044 -0.01546 1.73156 A28 0.72517 -0.00006 -0.00660 0.00040 -0.00627 0.71890 A29 1.80640 -0.00016 -0.00960 -0.00090 -0.01045 1.79594 A30 2.02195 -0.00018 -0.01054 -0.00115 -0.01170 2.01025 A31 2.00923 -0.00015 -0.00922 -0.00154 -0.01069 1.99854 A32 2.08047 0.00007 0.00583 -0.00104 0.00462 2.08510 A33 2.09194 0.00003 0.00371 -0.00006 0.00357 2.09551 A34 0.72516 -0.00006 -0.00659 0.00040 -0.00627 0.71889 A35 1.74733 -0.00012 -0.01509 -0.00046 -0.01559 1.73174 A36 1.35307 0.00008 0.00896 -0.00083 0.00816 1.36123 A37 1.12250 -0.00009 -0.01069 -0.00127 -0.01187 1.11063 A38 1.93559 0.00002 0.00173 0.00016 0.00186 1.93745 A39 1.99833 0.00001 -0.00036 0.00278 0.00232 2.00065 A40 1.33519 0.00016 0.00960 0.00090 0.01045 1.34565 A41 1.33524 0.00016 0.00967 0.00093 0.01055 1.34579 A42 1.74701 0.00000 0.00922 0.00009 0.00930 1.75631 A43 2.13542 0.00030 0.00578 0.00164 0.00726 2.14268 A44 2.04457 -0.00010 0.00238 -0.00053 0.00159 2.04616 A45 2.04458 -0.00010 0.00236 -0.00052 0.00159 2.04617 A46 1.80635 -0.00016 -0.00967 -0.00093 -0.01055 1.79580 A47 2.02212 -0.00018 -0.01070 -0.00120 -0.01190 2.01022 A48 2.08053 0.00007 0.00586 -0.00104 0.00465 2.08519 A49 2.09194 0.00003 0.00372 -0.00004 0.00360 2.09554 A50 2.00893 -0.00014 -0.00919 -0.00156 -0.01068 1.99824 A51 1.74695 -0.00012 -0.01512 -0.00047 -0.01563 1.73132 A52 1.35314 0.00008 0.00903 -0.00085 0.00822 1.36136 A53 0.72514 -0.00006 -0.00662 0.00038 -0.00632 0.71882 A54 1.99835 0.00001 -0.00034 0.00279 0.00236 2.00070 A55 1.12236 -0.00009 -0.01079 -0.00127 -0.01198 1.11038 A56 1.93589 0.00002 0.00167 0.00012 0.00176 1.93765 D1 -1.11958 -0.00017 -0.01718 -0.00100 -0.01821 -1.13779 D2 -0.00014 0.00000 0.00005 0.00001 0.00006 -0.00008 D3 1.65027 0.00010 0.01489 0.00068 0.01560 1.66587 D4 -3.06720 -0.00011 -0.01711 0.00083 -0.01630 -3.08351 D5 -1.94777 0.00006 0.00012 0.00184 0.00196 -1.94581 D6 -0.29736 0.00015 0.01496 0.00251 0.01751 -0.27985 D7 -0.68766 -0.00023 -0.02154 -0.00107 -0.02267 -0.71032 D8 0.43177 -0.00005 -0.00431 -0.00006 -0.00440 0.42738 D9 2.08218 0.00004 0.01052 0.00061 0.01115 2.09333 D10 -1.49509 -0.00010 -0.01004 -0.00093 -0.01110 -1.50619 D11 -0.37566 0.00008 0.00719 0.00008 0.00717 -0.36849 D12 1.27475 0.00017 0.02202 0.00075 0.02271 1.29746 D13 0.59265 -0.00037 -0.03662 -0.00363 -0.04030 0.55235 D14 1.71209 -0.00020 -0.01939 -0.00262 -0.02203 1.69006 D15 -2.92069 -0.00010 -0.00455 -0.00195 -0.00648 -2.92717 D16 0.00029 0.00000 -0.00011 -0.00001 -0.00012 0.00017 D17 1.11933 0.00017 0.01731 0.00103 0.01837 1.13770 D18 3.06718 0.00012 0.01715 -0.00077 0.01641 3.08359 D19 -0.59291 0.00037 0.03655 0.00360 0.04020 -0.55271 D20 0.68729 0.00023 0.02170 0.00108 0.02284 0.71013 D21 1.49479 0.00010 0.01025 0.00097 0.01135 1.50614 D22 -0.00014 0.00000 0.00006 0.00001 0.00006 -0.00008 D23 1.94770 -0.00006 -0.00009 -0.00180 -0.00189 1.94581 D24 -1.71238 0.00020 0.01930 0.00258 0.02190 -1.69049 D25 -0.43218 0.00005 0.00445 0.00006 0.00453 -0.42765 D26 0.37531 -0.00008 -0.00699 -0.00005 -0.00695 0.36836 D27 -1.65052 -0.00010 -0.01476 -0.00065 -0.01544 -1.66596 D28 0.29733 -0.00015 -0.01491 -0.00245 -0.01740 0.27993 D29 2.92043 0.00010 0.00449 0.00192 0.00639 2.92682 D30 -2.08256 -0.00004 -0.01036 -0.00060 -0.01098 -2.09353 D31 -1.27506 -0.00017 -0.02181 -0.00071 -0.02246 -1.29752 D32 -2.24384 -0.00018 0.00297 -0.00098 0.00187 -2.24196 D33 0.00023 0.00000 -0.00008 -0.00001 -0.00009 0.00013 D34 2.01980 -0.00009 0.00144 -0.00049 0.00089 2.02069 D35 0.00023 0.00000 -0.00009 -0.00001 -0.00010 0.00013 D36 2.24429 0.00018 -0.00315 0.00096 -0.00206 2.24223 D37 -2.01932 0.00009 -0.00162 0.00048 -0.00108 -2.02040 D38 2.01978 -0.00009 0.00144 -0.00050 0.00088 2.02066 D39 -2.01934 0.00009 -0.00161 0.00047 -0.00108 -2.02042 D40 0.00023 0.00000 -0.00009 -0.00001 -0.00010 0.00013 D41 0.00030 0.00000 -0.00012 -0.00001 -0.00013 0.00017 D42 -0.00014 0.00000 0.00006 0.00001 0.00006 -0.00008 D43 -1.11961 -0.00017 -0.01720 -0.00101 -0.01825 -1.13786 D44 1.65025 0.00010 0.01485 0.00066 0.01555 1.66579 D45 -0.37569 0.00008 0.00715 0.00006 0.00712 -0.36857 D46 -1.49515 -0.00010 -0.01011 -0.00096 -0.01120 -1.50635 D47 1.27470 0.00017 0.02194 0.00072 0.02260 1.29730 D48 0.43180 -0.00005 -0.00430 -0.00005 -0.00436 0.42744 D49 -0.68766 -0.00023 -0.02156 -0.00107 -0.02268 -0.71034 D50 2.08219 0.00004 0.01049 0.00061 0.01112 2.09331 D51 1.71219 -0.00020 -0.01921 -0.00257 -0.02179 1.69040 D52 0.59273 -0.00037 -0.03647 -0.00359 -0.04011 0.55262 D53 -2.92060 -0.00010 -0.00442 -0.00191 -0.00631 -2.92691 D54 -1.94785 0.00006 0.00017 0.00180 0.00198 -1.94588 D55 -3.06732 -0.00012 -0.01709 0.00078 -0.01634 -3.08366 D56 -0.29746 0.00015 0.01496 0.00246 0.01746 -0.28000 D57 -0.00014 0.00000 0.00005 0.00001 0.00006 -0.00008 D58 0.37528 -0.00008 -0.00705 -0.00006 -0.00701 0.36827 D59 -1.71226 0.00020 0.01947 0.00262 0.02211 -1.69014 D60 1.94763 -0.00006 -0.00006 -0.00183 -0.00190 1.94573 D61 -0.43215 0.00005 0.00446 0.00008 0.00455 -0.42760 D62 1.11930 0.00017 0.01728 0.00101 0.01833 1.13763 D63 1.49472 0.00010 0.01018 0.00094 0.01125 1.50598 D64 -0.59281 0.00037 0.03670 0.00363 0.04038 -0.55243 D65 3.06707 0.00011 0.01717 -0.00083 0.01637 3.08344 D66 0.68729 0.00023 0.02169 0.00108 0.02282 0.71011 D67 -1.65055 -0.00010 -0.01477 -0.00067 -0.01547 -1.66603 D68 -1.27512 -0.00017 -0.02188 -0.00074 -0.02255 -1.29767 D69 2.92052 0.00010 0.00464 0.00195 0.00658 2.92710 D70 0.29722 -0.00015 -0.01489 -0.00251 -0.01743 0.27979 D71 -2.08256 -0.00004 -0.01037 -0.00059 -0.01098 -2.09354 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.032886 0.001800 NO RMS Displacement 0.007228 0.001200 NO Predicted change in Energy=-1.698491D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124530 1.225100 -0.177687 2 6 0 -1.436076 0.000282 0.413695 3 6 0 -1.124778 -1.224733 -0.177575 4 6 0 1.124321 -1.225083 -0.177754 5 6 0 1.436084 -0.000264 0.413669 6 6 0 1.124993 1.224755 -0.177544 7 1 0 -1.338566 2.152342 0.345966 8 1 0 -1.637215 0.000359 1.485443 9 1 0 1.637230 -0.000402 1.485416 10 1 0 1.115514 1.308461 -1.260863 11 1 0 1.339340 2.151826 0.346288 12 1 0 -1.114969 1.308602 -1.261023 13 1 0 -1.339118 -2.151825 0.346230 14 1 0 -1.115569 -1.308407 -1.260902 15 1 0 1.114992 -1.308570 -1.261096 16 1 0 1.338368 -2.152337 0.345880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395340 0.000000 3 C 2.449832 1.395410 0.000000 4 C 3.325767 2.899476 2.249099 0.000000 5 C 2.899649 2.872160 2.899467 1.395407 0.000000 6 C 2.249523 2.899650 3.325877 2.449838 1.395342 7 H 1.086187 2.155333 3.424096 4.212730 3.512404 8 H 2.128107 1.090459 2.128162 3.448769 3.254822 9 H 3.448926 3.254812 3.448654 2.128157 1.090459 10 H 2.489582 3.320556 3.550984 2.755367 2.149321 11 H 2.684032 3.512353 4.212773 3.424087 2.155317 12 H 1.086591 2.149301 2.755311 3.550697 3.320481 13 H 3.424055 2.155346 1.086192 2.683643 3.512194 14 H 2.755375 2.149341 1.086593 2.489430 3.320597 15 H 3.550875 3.320538 2.489501 1.086595 2.149326 16 H 4.212727 3.512252 2.683569 1.086190 2.155357 6 7 8 9 10 6 C 0.000000 7 H 2.683953 0.000000 8 H 3.448835 2.453290 0.000000 9 H 2.128105 3.845520 3.274445 0.000000 10 H 1.086589 3.052301 4.102541 3.086641 0.000000 11 H 1.086189 2.677906 3.845304 2.453251 1.828742 12 H 2.489656 1.828745 3.086635 4.102563 2.230483 13 H 4.212774 4.304167 2.453276 3.845128 4.536688 14 H 3.551153 3.822112 3.086648 4.102566 3.438856 15 H 2.755343 4.536575 4.102611 3.086643 2.617030 16 H 3.424069 5.069146 3.845361 2.453301 3.822095 11 12 13 14 15 11 H 0.000000 12 H 3.052557 0.000000 13 H 5.069077 3.822049 0.000000 14 H 4.536833 2.617009 1.828716 0.000000 15 H 3.822088 3.438359 3.052414 2.230562 0.000000 16 H 4.304164 4.536419 2.677486 3.052176 1.828719 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124625 -1.225006 0.177952 2 6 0 -1.436078 -0.000165 -0.413431 3 6 0 -1.124687 1.224826 0.177839 4 6 0 1.124411 1.225006 0.178018 5 6 0 1.436082 0.000164 -0.413405 6 6 0 1.124898 -1.224831 0.177809 7 1 0 -1.338731 -2.152233 -0.345701 8 1 0 -1.637217 -0.000227 -1.485179 9 1 0 1.637228 0.000287 -1.485152 10 1 0 1.115413 -1.308536 1.261127 11 1 0 1.339175 -2.151919 -0.346024 12 1 0 -1.115070 -1.308509 1.261288 13 1 0 -1.338957 2.151934 -0.345966 14 1 0 -1.115472 1.308500 1.261166 15 1 0 1.115089 1.308494 1.261361 16 1 0 1.338529 2.152245 -0.345615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4118783 3.4899929 2.2416916 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9457913845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 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=4913536. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.492898191 A.U. after 11 cycles Convg = 0.6569D-08 -V/T = 2.0062 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 -0.000504424 0.000441697 -0.000314345 2 6 0.001014938 0.000010070 0.000241921 3 6 -0.000456099 -0.000451802 -0.000318019 4 6 0.000456135 -0.000452785 -0.000317458 5 6 -0.001014603 0.000010536 0.000242330 6 6 0.000503368 0.000440214 -0.000314773 7 1 0.000166127 -0.000033640 0.000170675 8 1 -0.000013086 -0.000000292 0.000064322 9 1 0.000013471 -0.000000320 0.000064230 10 1 -0.000156074 -0.000165767 -0.000007269 11 1 -0.000167992 -0.000033307 0.000169421 12 1 0.000157979 -0.000164407 -0.000006085 13 1 0.000165397 0.000034128 0.000169105 14 1 0.000153631 0.000166117 -0.000007552 15 1 -0.000154891 0.000165124 -0.000006606 16 1 -0.000163877 0.000034436 0.000170102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014938 RMS 0.000314371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000260710 RMS 0.000070116 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.35D-04 DEPred=-1.70D-05 R= 7.92D+00 SS= 1.41D+00 RLast= 2.05D-01 DXNew= 8.4853D-01 6.1424D-01 Trust test= 7.92D+00 RLast= 2.05D-01 DXMaxT set to 6.14D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00428 0.02303 0.02809 0.03209 0.03444 Eigenvalues --- 0.03698 0.03712 0.04149 0.04301 0.05000 Eigenvalues --- 0.05111 0.05234 0.05416 0.05877 0.06139 Eigenvalues --- 0.06258 0.07505 0.10600 0.11658 0.12499 Eigenvalues --- 0.13417 0.13500 0.14879 0.15078 0.15391 Eigenvalues --- 0.15508 0.15900 0.16358 0.29073 0.29084 Eigenvalues --- 0.29222 0.29878 0.30133 0.30732 0.32175 Eigenvalues --- 0.32668 0.36434 0.36717 0.38973 0.43158 Eigenvalues --- 0.47625 0.55447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.57728570D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.74961 -2.48412 2.31747 -0.62344 0.04048 Iteration 1 RMS(Cart)= 0.00113907 RMS(Int)= 0.00003156 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00003141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63681 0.00019 -0.00019 0.00003 -0.00015 2.63666 R2 4.25098 -0.00002 0.00216 0.00117 0.00336 4.25434 R3 2.05260 0.00002 0.00028 -0.00045 -0.00013 2.05247 R4 4.70463 -0.00003 -0.00228 0.00102 -0.00125 4.70338 R5 5.07208 -0.00005 0.00174 -0.00022 0.00150 5.07358 R6 2.05336 0.00001 0.00002 -0.00019 -0.00017 2.05319 R7 2.63694 0.00021 -0.00016 0.00007 -0.00009 2.63685 R8 5.42760 -0.00026 -0.01175 0.00009 -0.01174 5.41585 R9 2.06067 0.00007 -0.00010 0.00024 0.00014 2.06081 R10 4.25018 -0.00003 0.00199 0.00093 0.00295 4.25313 R11 2.05261 0.00003 0.00028 -0.00045 -0.00013 2.05248 R12 2.05336 0.00001 0.00003 -0.00018 -0.00017 2.05320 R13 4.70448 -0.00003 -0.00241 0.00087 -0.00152 4.70296 R14 5.07121 -0.00006 0.00163 -0.00039 0.00122 5.07243 R15 2.63694 0.00021 -0.00016 0.00007 -0.00009 2.63685 R16 5.07135 -0.00006 0.00161 -0.00040 0.00119 5.07254 R17 4.70434 -0.00003 -0.00239 0.00088 -0.00149 4.70285 R18 2.05337 0.00001 0.00003 -0.00018 -0.00017 2.05320 R19 2.05260 0.00003 0.00028 -0.00045 -0.00013 2.05248 R20 2.63682 0.00019 -0.00019 0.00003 -0.00015 2.63667 R21 2.06067 0.00007 -0.00010 0.00024 0.00014 2.06081 R22 5.07194 -0.00005 0.00177 -0.00021 0.00153 5.07347 R23 2.05336 0.00001 0.00003 -0.00018 -0.00017 2.05318 R24 2.05260 0.00002 0.00028 -0.00045 -0.00013 2.05247 R25 4.70477 -0.00003 -0.00231 0.00101 -0.00129 4.70348 A1 1.79580 -0.00006 -0.00269 -0.00021 -0.00293 1.79288 A2 2.09557 -0.00002 0.00029 -0.00019 0.00012 2.09569 A3 1.99840 -0.00009 -0.00276 -0.00019 -0.00298 1.99541 A4 2.01009 -0.00007 -0.00286 -0.00040 -0.00325 2.00684 A5 2.08516 -0.00006 -0.00012 0.00017 0.00009 2.08525 A6 1.93743 0.00003 0.00061 -0.00043 0.00018 1.93761 A7 1.36129 -0.00004 -0.00021 -0.00059 -0.00080 1.36049 A8 2.00071 0.00014 0.00228 0.00044 0.00276 2.00347 A9 0.71881 0.00005 0.00058 -0.00005 0.00054 0.71936 A10 1.11044 -0.00001 -0.00249 0.00017 -0.00236 1.10808 A11 1.73151 0.00005 -0.00150 0.00015 -0.00134 1.73017 A12 2.14267 0.00011 0.00164 -0.00023 0.00145 2.14412 A13 1.34579 0.00006 0.00269 0.00021 0.00292 1.34871 A14 2.04618 -0.00004 0.00011 0.00012 0.00032 2.04650 A15 1.34564 0.00006 0.00266 0.00017 0.00285 1.34849 A16 2.04616 -0.00004 0.00011 0.00011 0.00031 2.04648 A17 1.75632 -0.00003 0.00096 -0.00052 0.00043 1.75675 A18 1.79595 -0.00006 -0.00266 -0.00017 -0.00285 1.79310 A19 2.09548 -0.00002 0.00029 -0.00020 0.00010 2.09558 A20 2.08512 -0.00006 -0.00013 0.00014 0.00006 2.08518 A21 1.99840 -0.00008 -0.00272 -0.00014 -0.00289 1.99552 A22 2.01038 -0.00007 -0.00283 -0.00035 -0.00318 2.00720 A23 2.00065 0.00014 0.00226 0.00042 0.00273 2.00338 A24 1.93765 0.00004 0.00059 -0.00042 0.00018 1.93783 A25 1.36129 -0.00004 -0.00022 -0.00058 -0.00080 1.36050 A26 1.11058 -0.00001 -0.00246 0.00020 -0.00230 1.10828 A27 1.73156 0.00005 -0.00144 0.00021 -0.00124 1.73033 A28 0.71890 0.00005 0.00060 -0.00003 0.00058 0.71948 A29 1.79594 -0.00006 -0.00266 -0.00017 -0.00285 1.79310 A30 2.01025 -0.00007 -0.00282 -0.00035 -0.00316 2.00709 A31 1.99854 -0.00008 -0.00273 -0.00015 -0.00291 1.99563 A32 2.08510 -0.00006 -0.00013 0.00015 0.00006 2.08516 A33 2.09551 -0.00002 0.00029 -0.00021 0.00009 2.09560 A34 0.71889 0.00005 0.00060 -0.00002 0.00058 0.71947 A35 1.73174 0.00005 -0.00146 0.00020 -0.00127 1.73047 A36 1.36123 -0.00004 -0.00021 -0.00058 -0.00078 1.36045 A37 1.11063 -0.00001 -0.00247 0.00020 -0.00231 1.10832 A38 1.93745 0.00004 0.00062 -0.00041 0.00022 1.93766 A39 2.00065 0.00014 0.00226 0.00042 0.00273 2.00338 A40 1.34565 0.00006 0.00266 0.00017 0.00285 1.34850 A41 1.34579 0.00006 0.00269 0.00021 0.00292 1.34871 A42 1.75631 -0.00003 0.00096 -0.00052 0.00043 1.75674 A43 2.14268 0.00011 0.00164 -0.00023 0.00145 2.14413 A44 2.04616 -0.00004 0.00011 0.00011 0.00031 2.04647 A45 2.04617 -0.00004 0.00011 0.00012 0.00032 2.04649 A46 1.79580 -0.00006 -0.00269 -0.00021 -0.00292 1.79288 A47 2.01022 -0.00007 -0.00287 -0.00040 -0.00327 2.00695 A48 2.08519 -0.00006 -0.00012 0.00016 0.00009 2.08528 A49 2.09554 -0.00002 0.00030 -0.00019 0.00012 2.09566 A50 1.99824 -0.00009 -0.00275 -0.00018 -0.00296 1.99528 A51 1.73132 0.00005 -0.00147 0.00017 -0.00131 1.73001 A52 1.36136 -0.00004 -0.00022 -0.00060 -0.00081 1.36054 A53 0.71882 0.00005 0.00058 -0.00005 0.00054 0.71936 A54 2.00070 0.00014 0.00228 0.00044 0.00276 2.00346 A55 1.11038 -0.00001 -0.00248 0.00018 -0.00234 1.10803 A56 1.93765 0.00003 0.00058 -0.00044 0.00014 1.93779 D1 -1.13779 -0.00007 -0.00479 -0.00052 -0.00531 -1.14309 D2 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D3 1.66587 0.00000 0.00242 -0.00051 0.00189 1.66776 D4 -3.08351 0.00002 -0.00269 0.00049 -0.00219 -3.08570 D5 -1.94581 0.00009 0.00211 0.00101 0.00313 -1.94268 D6 -0.27985 0.00009 0.00453 0.00050 0.00501 -0.27484 D7 -0.71032 -0.00006 -0.00490 -0.00073 -0.00562 -0.71594 D8 0.42738 0.00001 -0.00009 -0.00021 -0.00030 0.42708 D9 2.09333 0.00001 0.00232 -0.00073 0.00158 2.09491 D10 -1.50619 -0.00009 -0.00452 -0.00057 -0.00502 -1.51121 D11 -0.36849 -0.00001 0.00028 -0.00005 0.00030 -0.36819 D12 1.29746 -0.00001 0.00269 -0.00056 0.00218 1.29964 D13 0.55235 -0.00014 -0.00918 -0.00057 -0.00973 0.54263 D14 1.69006 -0.00006 -0.00438 -0.00005 -0.00441 1.68565 D15 -2.92717 -0.00006 -0.00196 -0.00056 -0.00253 -2.92970 D16 0.00017 0.00000 -0.00002 -0.00001 -0.00003 0.00015 D17 1.13770 0.00007 0.00483 0.00054 0.00537 1.14306 D18 3.08359 -0.00002 0.00274 -0.00041 0.00232 3.08591 D19 -0.55271 0.00013 0.00915 0.00052 0.00965 -0.54306 D20 0.71013 0.00006 0.00492 0.00074 0.00565 0.71577 D21 1.50614 0.00009 0.00457 0.00062 0.00512 1.51126 D22 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D23 1.94581 -0.00009 -0.00207 -0.00095 -0.00303 1.94278 D24 -1.69049 0.00006 0.00433 -0.00002 0.00429 -1.68619 D25 -0.42765 -0.00001 0.00010 0.00020 0.00029 -0.42736 D26 0.36836 0.00001 -0.00024 0.00008 -0.00024 0.36813 D27 -1.66596 0.00000 -0.00239 0.00054 -0.00183 -1.66779 D28 0.27993 -0.00009 -0.00447 -0.00042 -0.00488 0.27505 D29 2.92682 0.00006 0.00193 0.00051 0.00245 2.92927 D30 -2.09353 -0.00001 -0.00230 0.00073 -0.00155 -2.09509 D31 -1.29752 0.00001 -0.00264 0.00061 -0.00208 -1.29960 D32 -2.24196 -0.00007 0.00060 0.00043 0.00106 -2.24090 D33 0.00013 0.00000 -0.00001 -0.00001 -0.00002 0.00011 D34 2.02069 -0.00003 0.00029 0.00022 0.00053 2.02122 D35 0.00013 0.00000 -0.00002 -0.00001 -0.00002 0.00011 D36 2.24223 0.00007 -0.00063 -0.00044 -0.00110 2.24113 D37 -2.02040 0.00003 -0.00032 -0.00022 -0.00055 -2.02096 D38 2.02066 -0.00003 0.00029 0.00021 0.00051 2.02117 D39 -2.02042 0.00003 -0.00032 -0.00023 -0.00057 -2.02100 D40 0.00013 0.00000 -0.00002 -0.00001 -0.00002 0.00011 D41 0.00017 0.00000 -0.00002 -0.00001 -0.00003 0.00014 D42 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D43 -1.13786 -0.00007 -0.00481 -0.00054 -0.00534 -1.14320 D44 1.66579 0.00000 0.00241 -0.00053 0.00186 1.66765 D45 -0.36857 -0.00001 0.00027 -0.00007 0.00027 -0.36830 D46 -1.50635 -0.00009 -0.00455 -0.00061 -0.00509 -1.51144 D47 1.29730 -0.00001 0.00267 -0.00060 0.00211 1.29942 D48 0.42744 0.00001 -0.00008 -0.00019 -0.00026 0.42718 D49 -0.71034 -0.00006 -0.00489 -0.00073 -0.00561 -0.71595 D50 2.09331 0.00001 0.00233 -0.00072 0.00159 2.09490 D51 1.69040 -0.00006 -0.00433 0.00002 -0.00429 1.68611 D52 0.55262 -0.00013 -0.00914 -0.00052 -0.00964 0.54298 D53 -2.92691 -0.00006 -0.00192 -0.00051 -0.00244 -2.92935 D54 -1.94588 0.00009 0.00208 0.00095 0.00304 -1.94284 D55 -3.08366 0.00002 -0.00274 0.00041 -0.00232 -3.08597 D56 -0.28000 0.00009 0.00448 0.00042 0.00489 -0.27512 D57 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D58 0.36827 0.00001 -0.00026 0.00006 -0.00027 0.36800 D59 -1.69014 0.00006 0.00438 0.00005 0.00441 -1.68574 D60 1.94573 -0.00009 -0.00211 -0.00101 -0.00313 1.94260 D61 -0.42760 -0.00001 0.00012 0.00022 0.00033 -0.42726 D62 1.13763 0.00007 0.00481 0.00052 0.00533 1.14296 D63 1.50598 0.00009 0.00454 0.00058 0.00505 1.51103 D64 -0.55243 0.00014 0.00918 0.00057 0.00973 -0.54271 D65 3.08344 -0.00002 0.00269 -0.00049 0.00219 3.08563 D66 0.71011 0.00006 0.00492 0.00074 0.00565 0.71576 D67 -1.66603 0.00000 -0.00241 0.00051 -0.00187 -1.66790 D68 -1.29767 0.00001 -0.00267 0.00057 -0.00215 -1.29982 D69 2.92710 0.00006 0.00196 0.00056 0.00253 2.92963 D70 0.27979 -0.00009 -0.00453 -0.00049 -0.00501 0.27478 D71 -2.09354 -0.00001 -0.00230 0.00073 -0.00155 -2.09509 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.005871 0.001800 NO RMS Displacement 0.001139 0.001200 YES Predicted change in Energy=-1.086849D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125421 1.225533 -0.178147 2 6 0 -1.432970 0.000285 0.414252 3 6 0 -1.125557 -1.225158 -0.178053 4 6 0 1.125102 -1.225518 -0.178208 5 6 0 1.432977 -0.000256 0.414226 6 6 0 1.125879 1.225178 -0.178029 7 1 0 -1.338502 2.152421 0.346384 8 1 0 -1.634583 0.000346 1.485988 9 1 0 1.634600 -0.000389 1.485960 10 1 0 1.113934 1.307356 -1.261349 11 1 0 1.339268 2.151909 0.346656 12 1 0 -1.113394 1.307536 -1.261481 13 1 0 -1.338982 -2.151908 0.346591 14 1 0 -1.113956 -1.307306 -1.261385 15 1 0 1.113387 -1.307506 -1.261552 16 1 0 1.338236 -2.152416 0.346290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395262 0.000000 3 C 2.450691 1.395363 0.000000 4 C 3.327538 2.897815 2.250659 0.000000 5 C 2.898080 2.865947 2.897805 1.395360 0.000000 6 C 2.251301 2.898080 3.327628 2.450695 1.395264 7 H 1.086120 2.155277 3.424678 4.213670 3.509946 8 H 2.128303 1.090535 2.128379 3.447919 3.249400 9 H 3.448167 3.249391 3.447820 2.128376 1.090535 10 H 2.488922 3.317045 3.549996 2.754772 2.149229 11 H 2.684825 3.509894 4.213699 3.424669 2.155264 12 H 1.086500 2.149213 2.754724 3.549747 3.316974 13 H 3.424626 2.155306 1.086125 2.684273 3.509692 14 H 2.754780 2.149261 1.086504 2.488643 3.317065 15 H 3.549974 3.317012 2.488698 1.086506 2.149249 16 H 4.213690 3.509747 2.684217 1.086123 2.155315 6 7 8 9 10 6 C 0.000000 7 H 2.684765 0.000000 8 H 3.448089 2.453118 0.000000 9 H 2.128302 3.843509 3.269183 0.000000 10 H 1.086498 3.051784 4.100058 3.086907 0.000000 11 H 1.086122 2.677770 3.843318 2.453084 1.830225 12 H 2.488975 1.830228 3.086903 4.100070 2.227328 13 H 4.213724 4.304329 2.453120 3.843096 4.535281 14 H 3.550211 3.821656 3.086919 4.100061 3.435105 15 H 2.754753 4.535230 4.100096 3.086915 2.614862 16 H 3.424638 5.069176 3.843299 2.453141 3.821627 11 12 13 14 15 11 H 0.000000 12 H 3.051986 0.000000 13 H 5.069109 3.821588 0.000000 14 H 4.535447 2.614843 1.830185 0.000000 15 H 3.821637 3.434676 3.051762 2.227343 0.000000 16 H 4.304325 4.535051 2.677219 3.051569 1.830187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125540 -1.225416 0.178328 2 6 0 -1.432971 -0.000139 -0.414070 3 6 0 -1.125441 1.225275 0.178235 4 6 0 1.125218 1.225419 0.178389 5 6 0 1.432975 0.000129 -0.414044 6 6 0 1.125761 -1.225276 0.178210 7 1 0 -1.338709 -2.152284 -0.346202 8 1 0 -1.634584 -0.000180 -1.485806 9 1 0 1.634599 0.000242 -1.485779 10 1 0 1.113808 -1.307453 1.261530 11 1 0 1.339061 -2.152028 -0.346474 12 1 0 -1.113520 -1.307421 1.261663 13 1 0 -1.338778 2.152045 -0.346409 14 1 0 -1.113832 1.307422 1.261567 15 1 0 1.113510 1.307409 1.261734 16 1 0 1.338440 2.152297 -0.346108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4092308 3.4930858 2.2428468 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9674937474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913536. SCF Done: E(RB3LYP) = -234.492910326 A.U. after 8 cycles Convg = 0.5597D-08 -V/T = 2.0062 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 -0.000231186 -0.000016834 -0.000046758 2 6 0.000038151 0.000015372 -0.000006650 3 6 -0.000161165 0.000000950 -0.000054840 4 6 0.000161331 0.000000135 -0.000054298 5 6 -0.000037879 0.000016057 -0.000006178 6 6 0.000230521 -0.000017997 -0.000047364 7 1 0.000117661 0.000003537 0.000030812 8 1 0.000093955 -0.000000201 0.000012278 9 1 -0.000093733 -0.000000331 0.000012225 10 1 0.000053582 -0.000017102 0.000017025 11 1 -0.000118814 0.000003897 0.000029799 12 1 -0.000052593 -0.000015920 0.000017574 13 1 0.000116656 -0.000003328 0.000030387 14 1 -0.000060144 0.000017856 0.000017140 15 1 0.000059356 0.000016992 0.000017620 16 1 -0.000115698 -0.000003082 0.000031227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231186 RMS 0.000074279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050822 RMS 0.000021424 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.21D-05 DEPred=-1.09D-06 R= 1.12D+01 SS= 1.41D+00 RLast= 3.75D-02 DXNew= 1.0330D+00 1.1245D-01 Trust test= 1.12D+01 RLast= 3.75D-02 DXMaxT set to 6.14D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00443 0.01721 0.02300 0.02811 0.03361 Eigenvalues --- 0.03692 0.03722 0.04148 0.04310 0.04994 Eigenvalues --- 0.05107 0.05241 0.05276 0.05718 0.05892 Eigenvalues --- 0.06253 0.07523 0.10262 0.11634 0.12522 Eigenvalues --- 0.13421 0.13448 0.14892 0.15100 0.15157 Eigenvalues --- 0.15395 0.15512 0.16348 0.29071 0.29084 Eigenvalues --- 0.29177 0.29893 0.30178 0.30728 0.32192 Eigenvalues --- 0.32686 0.36434 0.36643 0.38941 0.43132 Eigenvalues --- 0.47654 0.53807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.97722841D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47880 -0.65520 0.48484 -0.34385 0.03541 Iteration 1 RMS(Cart)= 0.00036149 RMS(Int)= 0.00000676 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63666 -0.00004 0.00005 -0.00021 -0.00017 2.63649 R2 4.25434 0.00005 0.00163 0.00083 0.00245 4.25679 R3 2.05247 -0.00001 -0.00007 -0.00003 -0.00012 2.05235 R4 4.70338 0.00005 0.00070 0.00105 0.00175 4.70513 R5 5.07358 -0.00002 0.00071 -0.00013 0.00059 5.07418 R6 2.05319 -0.00002 -0.00005 -0.00001 -0.00007 2.05312 R7 2.63685 -0.00002 0.00007 -0.00016 -0.00009 2.63676 R8 5.41585 -0.00002 -0.00062 -0.00047 -0.00108 5.41477 R9 2.06081 -0.00001 0.00005 -0.00006 -0.00001 2.06080 R10 4.25313 0.00003 0.00148 0.00049 0.00196 4.25508 R11 2.05248 0.00000 -0.00007 -0.00003 -0.00011 2.05236 R12 2.05320 -0.00002 -0.00005 -0.00001 -0.00006 2.05313 R13 4.70296 0.00004 0.00061 0.00086 0.00146 4.70442 R14 5.07243 -0.00003 0.00061 -0.00037 0.00024 5.07267 R15 2.63685 -0.00002 0.00007 -0.00016 -0.00009 2.63675 R16 5.07254 -0.00003 0.00060 -0.00038 0.00022 5.07276 R17 4.70285 0.00004 0.00062 0.00086 0.00148 4.70433 R18 2.05320 -0.00002 -0.00005 -0.00001 -0.00007 2.05313 R19 2.05248 0.00000 -0.00007 -0.00003 -0.00011 2.05236 R20 2.63667 -0.00004 0.00005 -0.00021 -0.00017 2.63650 R21 2.06081 -0.00001 0.00005 -0.00006 -0.00001 2.06080 R22 5.07347 -0.00002 0.00072 -0.00012 0.00061 5.07408 R23 2.05318 -0.00002 -0.00005 -0.00001 -0.00007 2.05312 R24 2.05247 -0.00001 -0.00007 -0.00003 -0.00012 2.05236 R25 4.70348 0.00005 0.00069 0.00104 0.00173 4.70521 A1 1.79288 -0.00001 -0.00044 -0.00024 -0.00067 1.79221 A2 2.09569 0.00002 -0.00009 0.00018 0.00009 2.09577 A3 1.99541 -0.00002 -0.00052 -0.00021 -0.00073 1.99468 A4 2.00684 -0.00001 -0.00058 -0.00023 -0.00081 2.00603 A5 2.08525 -0.00002 -0.00004 0.00010 0.00006 2.08531 A6 1.93761 -0.00003 -0.00013 -0.00050 -0.00063 1.93697 A7 1.36049 -0.00004 -0.00037 -0.00056 -0.00094 1.35956 A8 2.00347 0.00002 0.00077 -0.00001 0.00074 2.00421 A9 0.71936 0.00000 0.00004 -0.00006 -0.00001 0.71935 A10 1.10808 0.00002 -0.00032 0.00027 -0.00004 1.10804 A11 1.73017 0.00002 -0.00016 0.00016 0.00001 1.73017 A12 2.14412 0.00001 0.00021 0.00007 0.00028 2.14440 A13 1.34871 0.00001 0.00044 0.00024 0.00067 1.34939 A14 2.04650 -0.00001 0.00003 -0.00004 -0.00003 2.04647 A15 1.34849 0.00001 0.00041 0.00017 0.00058 1.34907 A16 2.04648 -0.00001 0.00002 -0.00005 -0.00004 2.04644 A17 1.75675 -0.00002 -0.00014 -0.00054 -0.00067 1.75608 A18 1.79310 -0.00001 -0.00041 -0.00017 -0.00058 1.79252 A19 2.09558 0.00001 -0.00010 0.00016 0.00006 2.09563 A20 2.08518 -0.00002 -0.00005 0.00008 0.00002 2.08519 A21 1.99552 -0.00002 -0.00049 -0.00014 -0.00062 1.99489 A22 2.00720 -0.00001 -0.00056 -0.00016 -0.00072 2.00648 A23 2.00338 0.00002 0.00076 -0.00003 0.00071 2.00409 A24 1.93783 -0.00003 -0.00013 -0.00048 -0.00061 1.93722 A25 1.36050 -0.00004 -0.00037 -0.00055 -0.00092 1.35957 A26 1.10828 0.00002 -0.00030 0.00032 0.00003 1.10831 A27 1.73033 0.00002 -0.00012 0.00024 0.00012 1.73044 A28 0.71948 0.00000 0.00005 -0.00003 0.00003 0.71951 A29 1.79310 -0.00001 -0.00041 -0.00017 -0.00058 1.79251 A30 2.00709 -0.00001 -0.00055 -0.00016 -0.00071 2.00638 A31 1.99563 -0.00002 -0.00049 -0.00015 -0.00063 1.99499 A32 2.08516 -0.00002 -0.00005 0.00008 0.00002 2.08518 A33 2.09560 0.00001 -0.00010 0.00016 0.00005 2.09565 A34 0.71947 0.00000 0.00006 -0.00003 0.00003 0.71950 A35 1.73047 0.00002 -0.00013 0.00023 0.00010 1.73057 A36 1.36045 -0.00004 -0.00036 -0.00055 -0.00092 1.35953 A37 1.10832 0.00002 -0.00030 0.00032 0.00002 1.10835 A38 1.93766 -0.00003 -0.00012 -0.00047 -0.00059 1.93707 A39 2.00338 0.00002 0.00076 -0.00003 0.00071 2.00409 A40 1.34850 0.00001 0.00041 0.00017 0.00058 1.34908 A41 1.34871 0.00001 0.00044 0.00023 0.00067 1.34938 A42 1.75674 -0.00002 -0.00014 -0.00053 -0.00067 1.75607 A43 2.14413 0.00001 0.00021 0.00006 0.00028 2.14440 A44 2.04647 -0.00001 0.00002 -0.00005 -0.00004 2.04644 A45 2.04649 -0.00001 0.00003 -0.00004 -0.00003 2.04647 A46 1.79288 -0.00001 -0.00044 -0.00023 -0.00067 1.79221 A47 2.00695 -0.00001 -0.00059 -0.00023 -0.00082 2.00612 A48 2.08528 -0.00002 -0.00004 0.00010 0.00005 2.08533 A49 2.09566 0.00002 -0.00009 0.00018 0.00009 2.09575 A50 1.99528 -0.00002 -0.00051 -0.00020 -0.00071 1.99457 A51 1.73001 0.00002 -0.00015 0.00017 0.00003 1.73004 A52 1.36054 -0.00004 -0.00038 -0.00056 -0.00095 1.35960 A53 0.71936 0.00000 0.00004 -0.00006 -0.00001 0.71935 A54 2.00346 0.00002 0.00077 -0.00001 0.00074 2.00421 A55 1.10803 0.00002 -0.00031 0.00028 -0.00003 1.10800 A56 1.93779 -0.00003 -0.00015 -0.00051 -0.00066 1.93713 D1 -1.14309 -0.00001 -0.00077 -0.00038 -0.00115 -1.14424 D2 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00006 D3 1.66776 -0.00002 0.00006 -0.00048 -0.00042 1.66735 D4 -3.08570 0.00003 0.00011 0.00034 0.00044 -3.08525 D5 -1.94268 0.00005 0.00089 0.00072 0.00160 -1.94107 D6 -0.27484 0.00002 0.00094 0.00024 0.00118 -0.27366 D7 -0.71594 -0.00002 -0.00091 -0.00055 -0.00146 -0.71740 D8 0.42708 -0.00001 -0.00013 -0.00017 -0.00030 0.42678 D9 2.09491 -0.00003 -0.00007 -0.00066 -0.00073 2.09418 D10 -1.51121 -0.00001 -0.00073 -0.00041 -0.00115 -1.51237 D11 -0.36819 0.00000 0.00005 -0.00002 0.00000 -0.36819 D12 1.29964 -0.00002 0.00010 -0.00051 -0.00042 1.29922 D13 0.54263 -0.00001 -0.00152 -0.00029 -0.00182 0.54081 D14 1.68565 0.00000 -0.00074 0.00009 -0.00066 1.68499 D15 -2.92970 -0.00002 -0.00069 -0.00040 -0.00108 -2.93078 D16 0.00015 0.00000 -0.00001 -0.00001 -0.00001 0.00013 D17 1.14306 0.00001 0.00079 0.00042 0.00121 1.14427 D18 3.08591 -0.00003 -0.00006 -0.00023 -0.00029 3.08562 D19 -0.54306 0.00001 0.00149 0.00022 0.00171 -0.54135 D20 0.71577 0.00002 0.00091 0.00056 0.00147 0.71725 D21 1.51126 0.00002 0.00076 0.00047 0.00126 1.51252 D22 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00006 D23 1.94278 -0.00004 -0.00085 -0.00065 -0.00149 1.94128 D24 -1.68619 -0.00001 0.00070 -0.00019 0.00051 -1.68568 D25 -0.42736 0.00001 0.00012 0.00015 0.00027 -0.42709 D26 0.36813 0.00000 -0.00003 0.00006 0.00005 0.36818 D27 -1.66779 0.00002 -0.00004 0.00052 0.00047 -1.66732 D28 0.27505 -0.00002 -0.00089 -0.00013 -0.00102 0.27403 D29 2.92927 0.00002 0.00066 0.00032 0.00098 2.93025 D30 -2.09509 0.00003 0.00008 0.00067 0.00074 -2.09435 D31 -1.29960 0.00003 -0.00007 0.00058 0.00052 -1.29908 D32 -2.24090 -0.00001 0.00015 0.00011 0.00026 -2.24064 D33 0.00011 0.00000 -0.00001 -0.00001 -0.00001 0.00010 D34 2.02122 0.00000 0.00008 0.00006 0.00014 2.02135 D35 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D36 2.24113 0.00001 -0.00016 -0.00012 -0.00028 2.24084 D37 -2.02096 0.00000 -0.00008 -0.00006 -0.00014 -2.02109 D38 2.02117 0.00000 0.00007 0.00005 0.00012 2.02129 D39 -2.02100 0.00000 -0.00009 -0.00007 -0.00016 -2.02115 D40 0.00011 0.00000 -0.00001 -0.00001 -0.00001 0.00010 D41 0.00014 0.00000 -0.00001 -0.00001 -0.00001 0.00013 D42 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00006 D43 -1.14320 -0.00001 -0.00079 -0.00041 -0.00119 -1.14440 D44 1.66765 -0.00002 0.00005 -0.00051 -0.00046 1.66719 D45 -0.36830 0.00000 0.00003 -0.00005 -0.00004 -0.36834 D46 -1.51144 -0.00002 -0.00076 -0.00046 -0.00124 -1.51268 D47 1.29942 -0.00003 0.00008 -0.00057 -0.00050 1.29891 D48 0.42718 -0.00001 -0.00012 -0.00014 -0.00026 0.42693 D49 -0.71595 -0.00002 -0.00091 -0.00055 -0.00146 -0.71741 D50 2.09490 -0.00003 -0.00007 -0.00066 -0.00072 2.09418 D51 1.68611 0.00001 -0.00070 0.00019 -0.00051 1.68561 D52 0.54298 -0.00001 -0.00149 -0.00022 -0.00171 0.54127 D53 -2.92935 -0.00002 -0.00065 -0.00032 -0.00097 -2.93032 D54 -1.94284 0.00004 0.00085 0.00065 0.00150 -1.94134 D55 -3.08597 0.00003 0.00006 0.00024 0.00029 -3.08568 D56 -0.27512 0.00002 0.00090 0.00013 0.00103 -0.27409 D57 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00006 D58 0.36800 0.00000 -0.00004 0.00003 0.00001 0.36802 D59 -1.68574 0.00000 0.00074 -0.00008 0.00066 -1.68507 D60 1.94260 -0.00005 -0.00088 -0.00072 -0.00160 1.94101 D61 -0.42726 0.00001 0.00014 0.00018 0.00032 -0.42694 D62 1.14296 0.00001 0.00078 0.00039 0.00116 1.14412 D63 1.51103 0.00001 0.00074 0.00042 0.00117 1.51220 D64 -0.54271 0.00001 0.00152 0.00030 0.00182 -0.54089 D65 3.08563 -0.00003 -0.00011 -0.00034 -0.00044 3.08519 D66 0.71576 0.00002 0.00092 0.00056 0.00148 0.71724 D67 -1.66790 0.00002 -0.00005 0.00049 0.00043 -1.66746 D68 -1.29982 0.00002 -0.00009 0.00052 0.00044 -1.29938 D69 2.92963 0.00002 0.00069 0.00040 0.00109 2.93071 D70 0.27478 -0.00002 -0.00094 -0.00023 -0.00117 0.27360 D71 -2.09509 0.00003 0.00008 0.00067 0.00074 -2.09434 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001901 0.001800 NO RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-6.565014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126071 1.225566 -0.178330 2 6 0 -1.432683 0.000290 0.414285 3 6 0 -1.126073 -1.225188 -0.178246 4 6 0 1.125621 -1.225553 -0.178386 5 6 0 1.432691 -0.000249 0.414261 6 6 0 1.126525 1.225204 -0.178225 7 1 0 -1.338142 2.152354 0.346660 8 1 0 -1.633577 0.000339 1.486150 9 1 0 1.633596 -0.000383 1.486123 10 1 0 1.114327 1.307129 -1.261525 11 1 0 1.338905 2.151845 0.346902 12 1 0 -1.113792 1.307335 -1.261642 13 1 0 -1.338541 -2.151841 0.346831 14 1 0 -1.114317 -1.307087 -1.261561 15 1 0 1.113755 -1.307308 -1.261712 16 1 0 1.337797 -2.152347 0.346557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395172 0.000000 3 C 2.450754 1.395313 0.000000 4 C 3.328378 2.898080 2.251694 0.000000 5 C 2.898456 2.865374 2.898070 1.395310 0.000000 6 C 2.252596 2.898453 3.328456 2.450757 1.395175 7 H 1.086059 2.155200 3.424658 4.213793 3.509385 8 H 2.128201 1.090528 2.128306 3.447704 3.248221 9 H 3.448059 3.248215 3.447614 2.128303 1.090528 10 H 2.489848 3.317141 3.550424 2.754595 2.149151 11 H 2.685138 3.509334 4.213816 3.424651 2.155190 12 H 1.086463 2.149137 2.754555 3.550202 3.317077 13 H 3.424590 2.155245 1.086064 2.684392 3.509077 14 H 2.754607 2.149198 1.086470 2.489425 3.317145 15 H 3.550491 3.317096 2.489472 1.086471 2.149188 16 H 4.213841 3.509130 2.684343 1.086063 2.155253 6 7 8 9 10 6 C 0.000000 7 H 2.685087 0.000000 8 H 3.447985 2.452934 0.000000 9 H 2.128201 3.842379 3.267172 0.000000 10 H 1.086462 3.052092 4.099803 3.086875 0.000000 11 H 1.086060 2.677047 3.842201 2.452907 1.830578 12 H 2.489891 1.830581 3.086872 4.099815 2.228119 13 H 4.213867 4.304195 2.452951 3.841921 4.535178 14 H 3.550703 3.821545 3.086893 4.099789 3.435255 15 H 2.754583 4.535187 4.099819 3.086890 2.614437 16 H 3.424600 5.068639 3.842108 2.452969 3.821497 11 12 13 14 15 11 H 0.000000 12 H 3.052267 0.000000 13 H 5.068573 3.821466 0.000000 14 H 4.535379 2.614423 1.830522 0.000000 15 H 3.821528 3.434869 3.051951 2.228071 0.000000 16 H 4.304192 4.534975 2.676338 3.051782 1.830524 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.126207 -1.225433 0.178437 2 6 0 -1.432685 -0.000123 -0.414178 3 6 0 -1.125940 1.225321 0.178353 4 6 0 1.125754 1.225439 0.178494 5 6 0 1.432689 0.000102 -0.414153 6 6 0 1.126389 -1.225318 0.178332 7 1 0 -1.338380 -2.152197 -0.346553 8 1 0 -1.633578 -0.000149 -1.486042 9 1 0 1.633594 0.000213 -1.486016 10 1 0 1.114182 -1.307241 1.261632 11 1 0 1.338667 -2.151982 -0.346795 12 1 0 -1.113937 -1.307203 1.261749 13 1 0 -1.338307 2.151998 -0.346724 14 1 0 -1.114175 1.307220 1.261668 15 1 0 1.113897 1.307196 1.261820 16 1 0 1.338032 2.152211 -0.346450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4089339 3.4920446 2.2424884 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9574680167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913536. SCF Done: E(RB3LYP) = -234.492911887 A.U. after 8 cycles Convg = 0.2898D-08 -V/T = 2.0062 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 -0.000156932 -0.000089735 -0.000009963 2 6 -0.000045302 0.000020881 -0.000005227 3 6 -0.000060913 0.000068020 -0.000020965 4 6 0.000061026 0.000067186 -0.000020302 5 6 0.000045493 0.000021822 -0.000004902 6 6 0.000156602 -0.000090923 -0.000010618 7 1 0.000078336 0.000037373 0.000002049 8 1 0.000087199 -0.000000319 0.000015721 9 1 -0.000087069 -0.000000392 0.000015677 10 1 0.000069588 0.000022741 0.000007863 11 1 -0.000079162 0.000037713 0.000001240 12 1 -0.000068995 0.000023688 0.000008211 13 1 0.000077656 -0.000037208 0.000002163 14 1 -0.000080638 -0.000021590 0.000007939 15 1 0.000080089 -0.000022311 0.000008278 16 1 -0.000076979 -0.000036946 0.000002834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156932 RMS 0.000057489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050868 RMS 0.000017865 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.56D-06 DEPred=-6.57D-07 R= 2.38D+00 SS= 1.41D+00 RLast= 9.77D-03 DXNew= 1.0330D+00 2.9314D-02 Trust test= 2.38D+00 RLast= 9.77D-03 DXMaxT set to 6.14D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00390 0.00979 0.02300 0.02568 0.02812 Eigenvalues --- 0.03689 0.03692 0.03724 0.04170 0.04313 Eigenvalues --- 0.04992 0.05106 0.05242 0.05895 0.06099 Eigenvalues --- 0.06336 0.07526 0.10294 0.11629 0.12528 Eigenvalues --- 0.13180 0.13456 0.14896 0.15104 0.15396 Eigenvalues --- 0.15507 0.16077 0.16346 0.29073 0.29091 Eigenvalues --- 0.29235 0.29899 0.30224 0.30729 0.32200 Eigenvalues --- 0.32693 0.36434 0.36639 0.38936 0.43130 Eigenvalues --- 0.47650 0.53725 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.47210299D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.08661 -3.78993 0.85572 -0.40551 0.25310 Iteration 1 RMS(Cart)= 0.00109229 RMS(Int)= 0.00000823 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000810 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63649 -0.00003 -0.00051 0.00015 -0.00035 2.63614 R2 4.25679 0.00004 0.00432 0.00112 0.00545 4.26224 R3 2.05235 0.00001 -0.00027 0.00020 -0.00005 2.05231 R4 4.70513 0.00005 0.00452 0.00132 0.00585 4.71098 R5 5.07418 -0.00001 -0.00003 0.00065 0.00061 5.07478 R6 2.05312 -0.00001 -0.00012 0.00010 -0.00002 2.05309 R7 2.63676 0.00000 -0.00031 0.00028 -0.00003 2.63673 R8 5.41477 -0.00001 -0.00056 -0.00030 -0.00087 5.41390 R9 2.06080 0.00000 -0.00011 0.00011 0.00001 2.06081 R10 4.25508 0.00001 0.00305 0.00029 0.00335 4.25843 R11 2.05236 0.00002 -0.00026 0.00020 -0.00004 2.05232 R12 2.05313 -0.00001 -0.00011 0.00011 0.00000 2.05313 R13 4.70442 0.00004 0.00379 0.00091 0.00470 4.70912 R14 5.07267 -0.00002 -0.00094 0.00000 -0.00095 5.07172 R15 2.63675 0.00000 -0.00031 0.00028 -0.00003 2.63672 R16 5.07276 -0.00002 -0.00098 0.00000 -0.00099 5.07177 R17 4.70433 0.00004 0.00382 0.00091 0.00474 4.70907 R18 2.05313 -0.00001 -0.00011 0.00011 0.00000 2.05313 R19 2.05236 0.00002 -0.00026 0.00020 -0.00004 2.05232 R20 2.63650 -0.00003 -0.00050 0.00015 -0.00035 2.63615 R21 2.06080 0.00000 -0.00011 0.00011 0.00001 2.06081 R22 5.07408 -0.00001 0.00001 0.00066 0.00065 5.07473 R23 2.05312 -0.00001 -0.00012 0.00010 -0.00002 2.05309 R24 2.05236 0.00001 -0.00027 0.00020 -0.00005 2.05231 R25 4.70521 0.00005 0.00449 0.00132 0.00581 4.71102 A1 1.79221 -0.00001 -0.00091 -0.00029 -0.00120 1.79100 A2 2.09577 0.00003 0.00032 0.00022 0.00054 2.09631 A3 1.99468 -0.00001 -0.00096 -0.00022 -0.00118 1.99350 A4 2.00603 0.00000 -0.00110 -0.00026 -0.00136 2.00467 A5 2.08531 0.00000 0.00018 0.00022 0.00040 2.08571 A6 1.93697 -0.00004 -0.00187 -0.00039 -0.00226 1.93471 A7 1.35956 -0.00004 -0.00242 -0.00030 -0.00271 1.35684 A8 2.00421 -0.00002 0.00085 -0.00023 0.00062 2.00483 A9 0.71935 -0.00001 -0.00010 -0.00014 -0.00025 0.71909 A10 1.10804 0.00002 0.00085 0.00026 0.00110 1.10914 A11 1.73017 0.00000 0.00065 0.00005 0.00070 1.73087 A12 2.14440 0.00000 0.00024 -0.00005 0.00019 2.14459 A13 1.34939 0.00001 0.00091 0.00029 0.00120 1.35059 A14 2.04647 0.00000 -0.00018 0.00004 -0.00013 2.04634 A15 1.34907 0.00000 0.00068 0.00014 0.00082 1.34989 A16 2.04644 0.00000 -0.00020 0.00002 -0.00017 2.04627 A17 1.75608 -0.00002 -0.00212 -0.00049 -0.00261 1.75347 A18 1.79252 0.00000 -0.00068 -0.00014 -0.00082 1.79170 A19 2.09563 0.00003 0.00024 0.00016 0.00039 2.09602 A20 2.08519 0.00000 0.00007 0.00015 0.00023 2.08542 A21 1.99489 0.00000 -0.00070 -0.00006 -0.00076 1.99413 A22 2.00648 0.00001 -0.00086 -0.00009 -0.00095 2.00552 A23 2.00409 -0.00002 0.00076 -0.00029 0.00049 2.00458 A24 1.93722 -0.00003 -0.00179 -0.00033 -0.00213 1.93510 A25 1.35957 -0.00003 -0.00239 -0.00029 -0.00267 1.35691 A26 1.10831 0.00002 0.00102 0.00039 0.00141 1.10972 A27 1.73044 0.00001 0.00093 0.00024 0.00117 1.73161 A28 0.71951 0.00000 0.00001 -0.00006 -0.00006 0.71945 A29 1.79251 0.00000 -0.00068 -0.00014 -0.00082 1.79169 A30 2.00638 0.00001 -0.00084 -0.00009 -0.00093 2.00545 A31 1.99499 0.00000 -0.00072 -0.00007 -0.00079 1.99420 A32 2.08518 0.00000 0.00008 0.00015 0.00023 2.08541 A33 2.09565 0.00003 0.00023 0.00016 0.00038 2.09604 A34 0.71950 0.00000 0.00001 -0.00006 -0.00006 0.71944 A35 1.73057 0.00001 0.00090 0.00023 0.00113 1.73170 A36 1.35953 -0.00003 -0.00237 -0.00029 -0.00265 1.35688 A37 1.10835 0.00002 0.00101 0.00039 0.00139 1.10974 A38 1.93707 -0.00003 -0.00175 -0.00032 -0.00208 1.93500 A39 2.00409 -0.00002 0.00076 -0.00029 0.00049 2.00458 A40 1.34908 0.00000 0.00068 0.00014 0.00082 1.34990 A41 1.34938 0.00001 0.00090 0.00029 0.00120 1.35058 A42 1.75607 -0.00002 -0.00211 -0.00049 -0.00261 1.75347 A43 2.14440 0.00000 0.00024 -0.00005 0.00019 2.14459 A44 2.04644 0.00000 -0.00020 0.00002 -0.00017 2.04627 A45 2.04647 0.00000 -0.00017 0.00004 -0.00012 2.04634 A46 1.79221 -0.00001 -0.00090 -0.00029 -0.00120 1.79101 A47 2.00612 0.00000 -0.00112 -0.00027 -0.00139 2.00474 A48 2.08533 0.00000 0.00016 0.00022 0.00039 2.08571 A49 2.09575 0.00003 0.00033 0.00022 0.00055 2.09630 A50 1.99457 -0.00001 -0.00092 -0.00021 -0.00114 1.99344 A51 1.73004 0.00000 0.00069 0.00006 0.00075 1.73079 A52 1.35960 -0.00004 -0.00244 -0.00030 -0.00273 1.35686 A53 0.71935 -0.00001 -0.00011 -0.00014 -0.00025 0.71910 A54 2.00421 -0.00002 0.00085 -0.00023 0.00062 2.00483 A55 1.10800 0.00002 0.00086 0.00026 0.00111 1.10912 A56 1.93713 -0.00004 -0.00192 -0.00040 -0.00232 1.93481 D1 -1.14424 -0.00001 -0.00148 -0.00044 -0.00192 -1.14616 D2 -0.00006 0.00000 0.00002 0.00001 0.00002 -0.00004 D3 1.66735 -0.00002 -0.00192 -0.00041 -0.00234 1.66501 D4 -3.08525 0.00002 0.00183 0.00003 0.00186 -3.08339 D5 -1.94107 0.00003 0.00333 0.00047 0.00380 -1.93727 D6 -0.27366 0.00001 0.00140 0.00005 0.00145 -0.27222 D7 -0.71740 -0.00002 -0.00218 -0.00064 -0.00282 -0.72022 D8 0.42678 -0.00001 -0.00068 -0.00020 -0.00088 0.42590 D9 2.09418 -0.00003 -0.00261 -0.00062 -0.00324 2.09095 D10 -1.51237 -0.00001 -0.00168 -0.00040 -0.00205 -1.51442 D11 -0.36819 0.00000 -0.00018 0.00004 -0.00011 -0.36830 D12 1.29922 -0.00002 -0.00211 -0.00037 -0.00247 1.29675 D13 0.54081 0.00000 -0.00156 -0.00037 -0.00193 0.53888 D14 1.68499 0.00001 -0.00006 0.00007 0.00001 1.68500 D15 -2.93078 -0.00001 -0.00200 -0.00035 -0.00235 -2.93313 D16 0.00013 0.00000 -0.00003 -0.00001 -0.00004 0.00009 D17 1.14427 0.00001 0.00163 0.00052 0.00215 1.14642 D18 3.08562 -0.00001 -0.00144 0.00021 -0.00123 3.08439 D19 -0.54135 -0.00001 0.00130 0.00017 0.00147 -0.53988 D20 0.71725 0.00002 0.00221 0.00066 0.00286 0.72011 D21 1.51252 0.00001 0.00193 0.00056 0.00247 1.51498 D22 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D23 1.94128 -0.00002 -0.00305 -0.00030 -0.00336 1.93792 D24 -1.68568 -0.00002 -0.00032 -0.00034 -0.00066 -1.68635 D25 -0.42709 0.00001 0.00059 0.00014 0.00073 -0.42635 D26 0.36818 0.00000 0.00032 0.00004 0.00034 0.36852 D27 -1.66732 0.00002 0.00206 0.00050 0.00256 -1.66476 D28 0.27403 0.00000 -0.00101 0.00019 -0.00082 0.27321 D29 2.93025 0.00000 0.00172 0.00015 0.00188 2.93212 D30 -2.09435 0.00003 0.00264 0.00063 0.00327 -2.09107 D31 -1.29908 0.00002 0.00236 0.00053 0.00288 -1.29620 D32 -2.24064 0.00000 0.00044 0.00025 0.00069 -2.23995 D33 0.00010 0.00000 -0.00003 -0.00001 -0.00003 0.00007 D34 2.02135 0.00000 0.00023 0.00013 0.00037 2.02173 D35 0.00010 0.00000 -0.00002 -0.00001 -0.00003 0.00007 D36 2.24084 0.00000 -0.00049 -0.00026 -0.00076 2.24008 D37 -2.02109 0.00000 -0.00023 -0.00012 -0.00035 -2.02145 D38 2.02129 0.00000 0.00019 0.00010 0.00029 2.02158 D39 -2.02115 0.00000 -0.00028 -0.00015 -0.00043 -2.02159 D40 0.00010 0.00000 -0.00002 -0.00001 -0.00003 0.00007 D41 0.00013 0.00000 -0.00003 -0.00001 -0.00004 0.00009 D42 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D43 -1.14440 -0.00001 -0.00160 -0.00051 -0.00211 -1.14651 D44 1.66719 -0.00002 -0.00202 -0.00049 -0.00251 1.66468 D45 -0.36834 0.00000 -0.00028 -0.00003 -0.00029 -0.36863 D46 -1.51268 -0.00001 -0.00189 -0.00054 -0.00242 -1.51509 D47 1.29891 -0.00002 -0.00232 -0.00052 -0.00282 1.29609 D48 0.42693 -0.00001 -0.00056 -0.00013 -0.00069 0.42624 D49 -0.71741 -0.00002 -0.00217 -0.00064 -0.00281 -0.72022 D50 2.09418 -0.00003 -0.00260 -0.00062 -0.00322 2.09096 D51 1.68561 0.00002 0.00033 0.00035 0.00068 1.68628 D52 0.54127 0.00001 -0.00128 -0.00017 -0.00145 0.53982 D53 -2.93032 0.00000 -0.00171 -0.00014 -0.00185 -2.93218 D54 -1.94134 0.00002 0.00306 0.00031 0.00337 -1.93797 D55 -3.08568 0.00001 0.00145 -0.00021 0.00124 -3.08443 D56 -0.27409 0.00000 0.00102 -0.00018 0.00084 -0.27325 D57 -0.00006 0.00000 0.00002 0.00001 0.00002 -0.00004 D58 0.36802 0.00000 0.00022 -0.00003 0.00017 0.36819 D59 -1.68507 -0.00001 0.00007 -0.00006 0.00001 -1.68506 D60 1.94101 -0.00003 -0.00332 -0.00046 -0.00379 1.93722 D61 -0.42694 0.00001 0.00072 0.00022 0.00093 -0.42601 D62 1.14412 0.00001 0.00151 0.00045 0.00196 1.14608 D63 1.51220 0.00001 0.00172 0.00041 0.00211 1.51431 D64 -0.54089 0.00000 0.00157 0.00038 0.00195 -0.53894 D65 3.08519 -0.00002 -0.00182 -0.00002 -0.00185 3.08334 D66 0.71724 0.00002 0.00222 0.00066 0.00287 0.72011 D67 -1.66746 0.00002 0.00194 0.00042 0.00237 -1.66509 D68 -1.29938 0.00002 0.00215 0.00039 0.00252 -1.29686 D69 2.93071 0.00001 0.00200 0.00036 0.00236 2.93307 D70 0.27360 -0.00001 -0.00139 -0.00004 -0.00143 0.27217 D71 -2.09434 0.00003 0.00265 0.00063 0.00329 -2.09106 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005727 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-1.236323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127516 1.225545 -0.178705 2 6 0 -1.432451 0.000314 0.414433 3 6 0 -1.126956 -1.225159 -0.178645 4 6 0 1.126510 -1.225539 -0.178746 5 6 0 1.432460 -0.000220 0.414412 6 6 0 1.127962 1.225165 -0.178636 7 1 0 -1.336845 2.152477 0.347076 8 1 0 -1.630546 0.000317 1.486823 9 1 0 1.630570 -0.000364 1.486800 10 1 0 1.116305 1.307078 -1.261932 11 1 0 1.337603 2.151977 0.347233 12 1 0 -1.115792 1.307356 -1.262007 13 1 0 -1.336886 -2.151965 0.347139 14 1 0 -1.116191 -1.307067 -1.261968 15 1 0 1.115651 -1.307344 -1.262077 16 1 0 1.336144 -2.152465 0.346943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394987 0.000000 3 C 2.450704 1.395296 0.000000 4 C 3.329932 2.898769 2.253466 0.000000 5 C 2.899615 2.864911 2.898758 1.395294 0.000000 6 C 2.255478 2.899604 3.329975 2.450704 1.394989 7 H 1.086033 2.155339 3.424743 4.213739 3.508232 8 H 2.127957 1.090533 2.128187 3.446477 3.245315 9 H 3.447288 3.245315 3.446415 2.128185 1.090533 10 H 2.492942 3.318733 3.552175 2.754549 2.149212 11 H 2.685461 3.508186 4.213744 3.424737 2.155334 12 H 1.086451 2.149206 2.754529 3.552032 3.318693 13 H 3.424604 2.155450 1.086042 2.683867 3.507678 14 H 2.754579 2.149322 1.086469 2.491932 3.318692 15 H 3.552607 3.318656 2.491959 1.086469 2.149315 16 H 4.213891 3.507724 2.683840 1.086042 2.155455 6 7 8 9 10 6 C 0.000000 7 H 2.685433 0.000000 8 H 3.447226 2.452973 0.000000 9 H 2.127960 3.839173 3.261116 0.000000 10 H 1.086451 3.053121 4.099812 3.086972 0.000000 11 H 1.086033 2.674447 3.839038 2.452961 1.830912 12 H 2.492966 1.830913 3.086971 4.099826 2.232096 13 H 4.213895 4.304442 2.453046 3.838490 4.535662 14 H 3.552749 3.821800 3.087016 4.099743 3.437701 15 H 2.754559 4.535909 4.099759 3.087015 2.614422 16 H 3.424610 5.067287 3.838626 2.453059 3.821680 11 12 13 14 15 11 H 0.000000 12 H 3.053225 0.000000 13 H 5.067228 3.821667 0.000000 14 H 4.536035 2.614423 1.830788 0.000000 15 H 3.821785 3.437440 3.052522 2.231841 0.000000 16 H 4.304442 4.535534 2.673030 3.052415 1.830789 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127698 -1.225365 0.178676 2 6 0 -1.432453 -0.000089 -0.414461 3 6 0 -1.126776 1.225339 0.178617 4 6 0 1.126689 1.225386 0.178718 5 6 0 1.432459 0.000023 -0.414440 6 6 0 1.127780 -1.225317 0.178608 7 1 0 -1.337163 -2.152267 -0.347104 8 1 0 -1.630547 -0.000063 -1.486851 9 1 0 1.630569 0.000138 -1.486828 10 1 0 1.116111 -1.307229 1.261903 11 1 0 1.337284 -2.152160 -0.347261 12 1 0 -1.115986 -1.307178 1.261979 13 1 0 -1.336570 2.152175 -0.347167 14 1 0 -1.116000 1.307245 1.261940 15 1 0 1.115842 1.307194 1.262048 16 1 0 1.336460 2.152282 -0.346971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4082479 3.4893846 2.2415876 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9263053635 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913536. SCF Done: E(RB3LYP) = -234.492914415 A.U. after 8 cycles Convg = 0.9054D-08 -V/T = 2.0062 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 -0.000084172 -0.000089663 0.000027774 2 6 -0.000014794 0.000045797 0.000008971 3 6 0.000124080 0.000042129 0.000003007 4 6 -0.000124206 0.000041682 0.000003743 5 6 0.000014804 0.000046707 0.000008918 6 6 0.000084607 -0.000090275 0.000027110 7 1 -0.000009077 0.000024433 -0.000027657 8 1 0.000035974 -0.000000664 0.000004567 9 1 -0.000036040 -0.000000669 0.000004583 10 1 0.000033545 0.000035771 0.000004028 11 1 0.000008873 0.000024652 -0.000028051 12 1 -0.000033696 0.000036158 0.000004073 13 1 -0.000008591 -0.000024727 -0.000025493 14 1 -0.000061716 -0.000033198 0.000004697 15 1 0.000061649 -0.000033629 0.000004811 16 1 0.000008759 -0.000024504 -0.000025080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124206 RMS 0.000044285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035718 RMS 0.000012619 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -2.53D-06 DEPred=-1.24D-06 R= 2.05D+00 SS= 1.41D+00 RLast= 2.27D-02 DXNew= 1.0330D+00 6.8177D-02 Trust test= 2.05D+00 RLast= 2.27D-02 DXMaxT set to 6.14D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00384 0.00669 0.02039 0.02298 0.02813 Eigenvalues --- 0.03688 0.03693 0.03728 0.04237 0.04318 Eigenvalues --- 0.04988 0.05103 0.05244 0.05897 0.06083 Eigenvalues --- 0.06688 0.07529 0.10193 0.11618 0.12538 Eigenvalues --- 0.13174 0.13465 0.14905 0.15108 0.15395 Eigenvalues --- 0.15488 0.15760 0.16341 0.29046 0.29082 Eigenvalues --- 0.29109 0.29912 0.30183 0.30736 0.32216 Eigenvalues --- 0.32706 0.36434 0.36651 0.38931 0.43127 Eigenvalues --- 0.47718 0.53618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.75234264D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.76070 -2.06357 1.39761 -0.09277 -0.00197 Iteration 1 RMS(Cart)= 0.00053117 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63614 -0.00003 -0.00007 -0.00016 -0.00022 2.63592 R2 4.26224 0.00002 0.00138 0.00041 0.00179 4.26402 R3 2.05231 0.00000 0.00010 -0.00008 0.00002 2.05233 R4 4.71098 0.00003 0.00209 0.00045 0.00254 4.71352 R5 5.07478 0.00001 -0.00006 0.00027 0.00021 5.07500 R6 2.05309 0.00000 0.00005 -0.00004 0.00002 2.05311 R7 2.63673 0.00003 0.00008 0.00002 0.00011 2.63683 R8 5.41390 -0.00002 -0.00037 -0.00058 -0.00095 5.41295 R9 2.06081 0.00000 0.00004 -0.00004 -0.00001 2.06080 R10 4.25843 -0.00003 0.00038 -0.00076 -0.00037 4.25806 R11 2.05232 0.00001 0.00010 -0.00007 0.00003 2.05236 R12 2.05313 0.00000 0.00006 -0.00003 0.00004 2.05316 R13 4.70912 0.00001 0.00157 -0.00012 0.00145 4.71057 R14 5.07172 -0.00001 -0.00082 -0.00065 -0.00147 5.07026 R15 2.63672 0.00003 0.00008 0.00002 0.00011 2.63683 R16 5.07177 -0.00001 -0.00083 -0.00065 -0.00148 5.07029 R17 4.70907 0.00001 0.00158 -0.00012 0.00146 4.71053 R18 2.05313 0.00000 0.00006 -0.00003 0.00004 2.05316 R19 2.05232 0.00001 0.00010 -0.00007 0.00003 2.05236 R20 2.63615 -0.00003 -0.00007 -0.00016 -0.00022 2.63592 R21 2.06081 0.00000 0.00004 -0.00004 -0.00001 2.06080 R22 5.07473 0.00001 -0.00004 0.00027 0.00023 5.07496 R23 2.05309 0.00000 0.00005 -0.00004 0.00002 2.05311 R24 2.05231 0.00000 0.00010 -0.00008 0.00002 2.05233 R25 4.71102 0.00003 0.00208 0.00045 0.00253 4.71356 A1 1.79100 -0.00001 -0.00034 -0.00018 -0.00051 1.79049 A2 2.09631 0.00002 0.00031 0.00005 0.00036 2.09668 A3 1.99350 0.00000 -0.00026 -0.00017 -0.00042 1.99308 A4 2.00467 0.00000 -0.00030 -0.00019 -0.00049 2.00417 A5 2.08571 0.00002 0.00025 0.00005 0.00030 2.08601 A6 1.93471 -0.00002 -0.00087 -0.00005 -0.00093 1.93378 A7 1.35684 0.00000 -0.00090 0.00000 -0.00090 1.35594 A8 2.00483 -0.00004 -0.00023 -0.00003 -0.00026 2.00457 A9 0.71909 -0.00001 -0.00014 -0.00008 -0.00022 0.71887 A10 1.10914 0.00001 0.00064 0.00011 0.00075 1.10989 A11 1.73087 -0.00001 0.00037 0.00003 0.00039 1.73127 A12 2.14459 0.00000 -0.00007 0.00000 -0.00007 2.14452 A13 1.35059 0.00001 0.00033 0.00018 0.00051 1.35110 A14 2.04634 0.00000 -0.00003 0.00000 -0.00003 2.04631 A15 1.34989 0.00000 0.00015 -0.00003 0.00012 1.35001 A16 2.04627 0.00000 -0.00005 -0.00002 -0.00007 2.04620 A17 1.75347 -0.00001 -0.00105 -0.00022 -0.00128 1.75219 A18 1.79170 0.00000 -0.00015 0.00003 -0.00012 1.79158 A19 2.09602 0.00001 0.00024 -0.00003 0.00021 2.09623 A20 2.08542 0.00001 0.00017 -0.00004 0.00013 2.08555 A21 1.99413 0.00001 -0.00006 0.00005 -0.00001 1.99413 A22 2.00552 0.00001 -0.00011 0.00004 -0.00007 2.00546 A23 2.00458 -0.00004 -0.00029 -0.00011 -0.00040 2.00418 A24 1.93510 -0.00001 -0.00081 0.00003 -0.00078 1.93432 A25 1.35691 0.00000 -0.00088 0.00001 -0.00087 1.35603 A26 1.10972 0.00002 0.00079 0.00030 0.00110 1.11081 A27 1.73161 0.00001 0.00059 0.00029 0.00088 1.73249 A28 0.71945 0.00000 -0.00005 0.00003 -0.00003 0.71942 A29 1.79169 0.00000 -0.00015 0.00003 -0.00012 1.79157 A30 2.00545 0.00001 -0.00010 0.00005 -0.00005 2.00540 A31 1.99420 0.00001 -0.00007 0.00005 -0.00002 1.99418 A32 2.08541 0.00001 0.00017 -0.00004 0.00013 2.08554 A33 2.09604 0.00001 0.00024 -0.00003 0.00021 2.09624 A34 0.71944 0.00000 -0.00005 0.00003 -0.00002 0.71942 A35 1.73170 0.00001 0.00058 0.00028 0.00086 1.73256 A36 1.35688 0.00000 -0.00088 0.00001 -0.00087 1.35602 A37 1.10974 0.00002 0.00079 0.00030 0.00109 1.11083 A38 1.93500 -0.00001 -0.00079 0.00003 -0.00076 1.93424 A39 2.00458 -0.00004 -0.00029 -0.00011 -0.00040 2.00418 A40 1.34990 0.00000 0.00015 -0.00003 0.00012 1.35002 A41 1.35058 0.00001 0.00033 0.00018 0.00051 1.35109 A42 1.75347 -0.00001 -0.00105 -0.00022 -0.00127 1.75219 A43 2.14459 0.00000 -0.00007 0.00000 -0.00007 2.14452 A44 2.04627 0.00000 -0.00005 -0.00002 -0.00007 2.04620 A45 2.04634 0.00000 -0.00003 0.00000 -0.00003 2.04631 A46 1.79101 -0.00001 -0.00033 -0.00018 -0.00051 1.79050 A47 2.00474 0.00000 -0.00031 -0.00019 -0.00051 2.00423 A48 2.08571 0.00002 0.00024 0.00005 0.00030 2.08601 A49 2.09630 0.00002 0.00031 0.00005 0.00037 2.09667 A50 1.99344 0.00000 -0.00024 -0.00016 -0.00040 1.99303 A51 1.73079 -0.00001 0.00038 0.00003 0.00041 1.73120 A52 1.35686 0.00000 -0.00091 0.00000 -0.00091 1.35596 A53 0.71910 -0.00001 -0.00014 -0.00008 -0.00022 0.71887 A54 2.00483 -0.00004 -0.00023 -0.00003 -0.00026 2.00457 A55 1.10912 0.00001 0.00064 0.00011 0.00075 1.10987 A56 1.93481 -0.00002 -0.00090 -0.00006 -0.00096 1.93385 D1 -1.14616 0.00000 -0.00050 -0.00010 -0.00060 -1.14676 D2 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D3 1.66501 -0.00001 -0.00102 -0.00016 -0.00118 1.66383 D4 -3.08339 0.00000 0.00060 0.00004 0.00064 -3.08274 D5 -1.93727 0.00000 0.00111 0.00015 0.00125 -1.93601 D6 -0.27222 -0.00001 0.00008 -0.00002 0.00006 -0.27216 D7 -0.72022 -0.00001 -0.00082 -0.00020 -0.00102 -0.72124 D8 0.42590 -0.00001 -0.00031 -0.00009 -0.00041 0.42549 D9 2.09095 -0.00001 -0.00134 -0.00026 -0.00160 2.08935 D10 -1.51442 0.00000 -0.00056 -0.00004 -0.00060 -1.51502 D11 -0.36830 0.00000 -0.00005 0.00006 0.00001 -0.36829 D12 1.29675 0.00000 -0.00108 -0.00010 -0.00118 1.29557 D13 0.53888 0.00000 -0.00011 -0.00012 -0.00023 0.53865 D14 1.68500 0.00001 0.00040 -0.00002 0.00038 1.68538 D15 -2.93313 0.00000 -0.00063 -0.00019 -0.00081 -2.93395 D16 0.00009 0.00000 -0.00002 -0.00001 -0.00002 0.00007 D17 1.14642 0.00001 0.00060 0.00021 0.00081 1.14724 D18 3.08439 0.00002 -0.00030 0.00028 -0.00003 3.08437 D19 -0.53988 -0.00002 -0.00012 -0.00017 -0.00029 -0.54017 D20 0.72011 0.00001 0.00084 0.00020 0.00104 0.72116 D21 1.51498 0.00001 0.00075 0.00025 0.00100 1.51599 D22 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D23 1.93792 0.00001 -0.00090 0.00007 -0.00083 1.93710 D24 -1.68635 -0.00003 -0.00072 -0.00037 -0.00109 -1.68744 D25 -0.42635 0.00000 0.00024 0.00000 0.00024 -0.42611 D26 0.36852 0.00000 0.00015 0.00005 0.00020 0.36872 D27 -1.66476 0.00001 0.00112 0.00027 0.00139 -1.66337 D28 0.27321 0.00002 0.00022 0.00034 0.00055 0.27376 D29 2.93212 -0.00002 0.00040 -0.00011 0.00029 2.93241 D30 -2.09107 0.00001 0.00136 0.00026 0.00162 -2.08945 D31 -1.29620 0.00001 0.00127 0.00031 0.00158 -1.29462 D32 -2.23995 0.00000 0.00029 0.00006 0.00035 -2.23959 D33 0.00007 0.00000 -0.00001 0.00000 -0.00002 0.00005 D34 2.02173 0.00000 0.00016 0.00005 0.00021 2.02193 D35 0.00007 0.00000 -0.00001 0.00000 -0.00002 0.00005 D36 2.24008 0.00000 -0.00031 -0.00007 -0.00039 2.23970 D37 -2.02145 0.00000 -0.00014 -0.00002 -0.00016 -2.02161 D38 2.02158 0.00000 0.00012 0.00001 0.00013 2.02171 D39 -2.02159 0.00000 -0.00018 -0.00006 -0.00024 -2.02183 D40 0.00007 0.00000 -0.00001 0.00000 -0.00002 0.00005 D41 0.00009 0.00000 -0.00001 -0.00001 -0.00002 0.00007 D42 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D43 -1.14651 -0.00001 -0.00059 -0.00020 -0.00079 -1.14730 D44 1.66468 -0.00001 -0.00111 -0.00026 -0.00137 1.66331 D45 -0.36863 0.00000 -0.00013 -0.00004 -0.00017 -0.36880 D46 -1.51509 -0.00001 -0.00073 -0.00024 -0.00098 -1.51607 D47 1.29609 -0.00001 -0.00125 -0.00030 -0.00155 1.29454 D48 0.42624 0.00000 -0.00022 0.00001 -0.00021 0.42603 D49 -0.72022 -0.00001 -0.00082 -0.00020 -0.00102 -0.72124 D50 2.09096 -0.00001 -0.00134 -0.00026 -0.00159 2.08937 D51 1.68628 0.00003 0.00073 0.00038 0.00110 1.68739 D52 0.53982 0.00002 0.00013 0.00017 0.00030 0.54012 D53 -2.93218 0.00002 -0.00039 0.00011 -0.00027 -2.93245 D54 -1.93797 -0.00001 0.00091 -0.00007 0.00084 -1.93713 D55 -3.08443 -0.00002 0.00031 -0.00027 0.00004 -3.08440 D56 -0.27325 -0.00002 -0.00021 -0.00033 -0.00054 -0.27379 D57 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D58 0.36819 0.00000 0.00007 -0.00006 0.00001 0.36820 D59 -1.68506 -0.00001 -0.00039 0.00003 -0.00036 -1.68543 D60 1.93722 0.00000 -0.00110 -0.00014 -0.00124 1.93598 D61 -0.42601 0.00001 0.00033 0.00010 0.00043 -0.42558 D62 1.14608 0.00000 0.00051 0.00010 0.00062 1.14670 D63 1.51431 0.00000 0.00058 0.00005 0.00062 1.51494 D64 -0.53894 0.00000 0.00011 0.00013 0.00024 -0.53869 D65 3.08334 0.00000 -0.00059 -0.00004 -0.00063 3.08271 D66 0.72011 0.00001 0.00084 0.00020 0.00104 0.72116 D67 -1.66509 0.00001 0.00104 0.00017 0.00120 -1.66389 D68 -1.29686 0.00000 0.00110 0.00011 0.00121 -1.29565 D69 2.93307 0.00000 0.00064 0.00019 0.00083 2.93390 D70 0.27217 0.00001 -0.00007 0.00002 -0.00005 0.27212 D71 -2.09106 0.00001 0.00136 0.00027 0.00163 -2.08943 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003059 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-2.720990D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127990 1.225494 -0.178799 2 6 0 -1.432201 0.000338 0.414588 3 6 0 -1.126855 -1.225109 -0.178750 4 6 0 1.126413 -1.225495 -0.178830 5 6 0 1.432210 -0.000192 0.414569 6 6 0 1.128433 1.225106 -0.178750 7 1 0 -1.336417 2.152614 0.347036 8 1 0 -1.628927 0.000305 1.487226 9 1 0 1.628953 -0.000353 1.487204 10 1 0 1.117310 1.307197 -1.262047 11 1 0 1.337177 2.152118 0.347149 12 1 0 -1.116813 1.307509 -1.262101 13 1 0 -1.336069 -2.152099 0.347032 14 1 0 -1.117122 -1.307213 -1.262087 15 1 0 1.116597 -1.307518 -1.262173 16 1 0 1.335323 -2.152595 0.346877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394869 0.000000 3 C 2.450603 1.395352 0.000000 4 C 3.330117 2.898502 2.253268 0.000000 5 C 2.899830 2.864411 2.898493 1.395351 0.000000 6 C 2.256423 2.899819 3.330146 2.450602 1.394870 7 H 1.086046 2.155465 3.424818 4.213512 3.507766 8 H 2.127831 1.090529 2.128190 3.445319 3.243633 9 H 3.446593 3.243635 3.445273 2.128189 1.090529 10 H 2.494288 3.319486 3.552799 2.754627 2.149295 11 H 2.685573 3.507728 4.213512 3.424813 2.155461 12 H 1.086460 2.149291 2.754615 3.552695 3.319461 13 H 3.424606 2.155641 1.086060 2.683084 3.506940 14 H 2.754675 2.149466 1.086487 2.492704 3.319424 15 H 3.553593 3.319395 2.492724 1.086488 2.149460 16 H 4.213755 3.506978 2.683064 1.086060 2.155646 6 7 8 9 10 6 C 0.000000 7 H 2.685555 0.000000 8 H 3.446541 2.453167 0.000000 9 H 2.127834 3.837795 3.257880 0.000000 10 H 1.086459 3.053629 4.099791 3.087045 0.000000 11 H 1.086046 2.673594 3.837688 2.453159 1.830778 12 H 2.494307 1.830779 3.087045 4.099806 2.234122 13 H 4.213754 4.304712 2.453294 3.836841 4.535959 14 H 3.553699 3.822011 3.087114 4.099684 3.439160 15 H 2.754656 4.536446 4.099695 3.087113 2.614715 16 H 3.424610 5.066855 3.836946 2.453306 3.821822 11 12 13 14 15 11 H 0.000000 12 H 3.053706 0.000000 13 H 5.066806 3.821814 0.000000 14 H 4.536540 2.614721 1.830583 0.000000 15 H 3.821996 3.438965 3.052609 2.233719 0.000000 16 H 4.304713 4.535868 2.671391 3.052528 1.830584 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128189 -1.225295 0.178762 2 6 0 -1.432202 -0.000090 -0.414625 3 6 0 -1.126659 1.225308 0.178713 4 6 0 1.126608 1.225332 0.178793 5 6 0 1.432208 -0.000021 -0.414607 6 6 0 1.128234 -1.225270 0.178713 7 1 0 -1.336764 -2.152381 -0.347073 8 1 0 -1.628928 -0.000025 -1.487264 9 1 0 1.628951 0.000109 -1.487242 10 1 0 1.117098 -1.307359 1.262010 11 1 0 1.336830 -2.152315 -0.347187 12 1 0 -1.117024 -1.307311 1.262064 13 1 0 -1.335724 2.152331 -0.347069 14 1 0 -1.116914 1.307410 1.262050 15 1 0 1.116806 1.307357 1.262136 16 1 0 1.335668 2.152398 -0.346914 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4080145 3.4893227 2.2416632 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9244559316 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913536. SCF Done: E(RB3LYP) = -234.492914993 A.U. after 8 cycles Convg = 0.4402D-08 -V/T = 2.0062 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 -0.000125656 -0.000035492 0.000023786 2 6 -0.000002952 0.000072609 0.000000588 3 6 0.000200371 -0.000039871 -0.000014664 4 6 -0.000200572 -0.000040041 -0.000014122 5 6 0.000002913 0.000073258 0.000000435 6 6 0.000126162 -0.000035717 0.000023293 7 1 -0.000030347 -0.000003080 -0.000007915 8 1 0.000008959 -0.000001143 0.000002113 9 1 -0.000009056 -0.000001155 0.000002136 10 1 -0.000005159 0.000004939 -0.000000403 11 1 0.000030243 -0.000002917 -0.000008202 12 1 0.000005013 0.000005211 -0.000000382 13 1 -0.000029355 0.000002765 -0.000004116 14 1 -0.000038692 -0.000000970 0.000000557 15 1 0.000038648 -0.000001363 0.000000642 16 1 0.000029481 0.000002968 -0.000003745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200572 RMS 0.000053429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000049386 RMS 0.000012413 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -5.78D-07 DEPred=-2.72D-07 R= 2.12D+00 Trust test= 2.12D+00 RLast= 9.42D-03 DXMaxT set to 6.14D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00338 0.00485 0.01789 0.02298 0.02813 Eigenvalues --- 0.03679 0.03694 0.03729 0.04320 0.04436 Eigenvalues --- 0.04987 0.05103 0.05161 0.05268 0.05897 Eigenvalues --- 0.06673 0.07530 0.10125 0.11613 0.12540 Eigenvalues --- 0.13273 0.13464 0.14907 0.14940 0.15109 Eigenvalues --- 0.15394 0.15834 0.16340 0.28999 0.29084 Eigenvalues --- 0.29190 0.29920 0.30122 0.30738 0.32219 Eigenvalues --- 0.32707 0.36434 0.36661 0.38928 0.43125 Eigenvalues --- 0.47772 0.53681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-9.26680414D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.50484 1.43386 -2.54059 1.72641 -0.12452 Iteration 1 RMS(Cart)= 0.00042457 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63592 -0.00004 0.00003 -0.00024 -0.00021 2.63571 R2 4.26402 0.00003 0.00073 0.00093 0.00166 4.26568 R3 2.05233 -0.00001 0.00011 -0.00010 0.00002 2.05235 R4 4.71352 0.00002 0.00127 0.00086 0.00213 4.71565 R5 5.07500 0.00003 -0.00029 0.00071 0.00041 5.07541 R6 2.05311 0.00000 0.00006 -0.00005 0.00001 2.05312 R7 2.63683 0.00005 0.00006 0.00005 0.00011 2.63695 R8 5.41295 -0.00001 -0.00008 -0.00075 -0.00083 5.41212 R9 2.06080 0.00000 0.00005 -0.00005 0.00000 2.06080 R10 4.25806 -0.00005 0.00056 -0.00102 -0.00046 4.25760 R11 2.05236 0.00001 0.00011 -0.00009 0.00003 2.05238 R12 2.05316 0.00000 0.00006 -0.00003 0.00003 2.05319 R13 4.71057 -0.00001 0.00117 -0.00010 0.00106 4.71163 R14 5.07026 -0.00002 -0.00040 -0.00084 -0.00124 5.06902 R15 2.63683 0.00005 0.00006 0.00005 0.00011 2.63694 R16 5.07029 -0.00002 -0.00041 -0.00085 -0.00125 5.06904 R17 4.71053 -0.00001 0.00117 -0.00010 0.00107 4.71160 R18 2.05316 0.00000 0.00006 -0.00003 0.00003 2.05319 R19 2.05236 0.00001 0.00011 -0.00009 0.00003 2.05238 R20 2.63592 -0.00004 0.00003 -0.00024 -0.00021 2.63571 R21 2.06080 0.00000 0.00005 -0.00005 0.00000 2.06080 R22 5.07496 0.00003 -0.00028 0.00071 0.00043 5.07539 R23 2.05311 0.00000 0.00006 -0.00005 0.00001 2.05312 R24 2.05233 -0.00001 0.00011 -0.00010 0.00002 2.05235 R25 4.71356 0.00002 0.00126 0.00086 0.00213 4.71568 A1 1.79049 -0.00001 -0.00016 -0.00031 -0.00047 1.79002 A2 2.09668 0.00000 0.00020 0.00010 0.00029 2.09697 A3 1.99308 0.00000 -0.00011 -0.00029 -0.00040 1.99268 A4 2.00417 -0.00001 -0.00013 -0.00033 -0.00046 2.00371 A5 2.08601 0.00001 0.00015 0.00010 0.00025 2.08625 A6 1.93378 0.00000 -0.00063 -0.00009 -0.00072 1.93306 A7 1.35594 0.00001 -0.00070 0.00002 -0.00068 1.35526 A8 2.00457 0.00000 -0.00013 -0.00004 -0.00017 2.00440 A9 0.71887 -0.00001 -0.00004 -0.00015 -0.00020 0.71868 A10 1.10989 0.00000 0.00043 0.00012 0.00055 1.11044 A11 1.73127 -0.00001 0.00029 -0.00003 0.00026 1.73153 A12 2.14452 0.00000 -0.00005 0.00002 -0.00004 2.14448 A13 1.35110 0.00001 0.00016 0.00031 0.00047 1.35157 A14 2.04631 0.00000 -0.00002 0.00000 -0.00002 2.04629 A15 1.35001 0.00000 0.00013 -0.00005 0.00008 1.35009 A16 2.04620 0.00000 -0.00003 -0.00003 -0.00006 2.04614 A17 1.75219 0.00000 -0.00069 -0.00031 -0.00101 1.75118 A18 1.79158 0.00000 -0.00013 0.00005 -0.00008 1.79150 A19 2.09623 -0.00001 0.00018 -0.00005 0.00014 2.09637 A20 2.08555 0.00000 0.00013 -0.00005 0.00008 2.08563 A21 1.99413 0.00000 -0.00007 0.00008 0.00000 1.99413 A22 2.00546 0.00000 -0.00010 0.00006 -0.00004 2.00541 A23 2.00418 0.00000 -0.00014 -0.00017 -0.00031 2.00386 A24 1.93432 0.00001 -0.00062 0.00005 -0.00057 1.93375 A25 1.35603 0.00001 -0.00069 0.00004 -0.00065 1.35538 A26 1.11081 0.00002 0.00045 0.00045 0.00089 1.11170 A27 1.73249 0.00002 0.00032 0.00042 0.00074 1.73323 A28 0.71942 0.00000 -0.00003 0.00002 -0.00001 0.71942 A29 1.79157 0.00000 -0.00013 0.00005 -0.00008 1.79149 A30 2.00540 0.00000 -0.00010 0.00007 -0.00003 2.00537 A31 1.99418 0.00000 -0.00008 0.00007 -0.00001 1.99417 A32 2.08554 0.00000 0.00013 -0.00005 0.00008 2.08562 A33 2.09624 -0.00001 0.00018 -0.00005 0.00014 2.09638 A34 0.71942 0.00000 -0.00003 0.00002 0.00000 0.71941 A35 1.73256 0.00002 0.00031 0.00041 0.00072 1.73328 A36 1.35602 0.00001 -0.00069 0.00004 -0.00065 1.35537 A37 1.11083 0.00002 0.00044 0.00044 0.00089 1.11172 A38 1.93424 0.00001 -0.00061 0.00005 -0.00055 1.93369 A39 2.00418 0.00000 -0.00014 -0.00017 -0.00031 2.00387 A40 1.35002 0.00000 0.00013 -0.00005 0.00008 1.35010 A41 1.35109 0.00001 0.00016 0.00031 0.00047 1.35156 A42 1.75219 0.00000 -0.00069 -0.00031 -0.00101 1.75119 A43 2.14452 0.00000 -0.00005 0.00002 -0.00004 2.14448 A44 2.04620 0.00000 -0.00003 -0.00003 -0.00006 2.04614 A45 2.04631 0.00000 -0.00002 0.00000 -0.00002 2.04630 A46 1.79050 -0.00001 -0.00016 -0.00031 -0.00047 1.79003 A47 2.00423 -0.00001 -0.00014 -0.00034 -0.00048 2.00375 A48 2.08601 0.00001 0.00014 0.00010 0.00025 2.08626 A49 2.09667 0.00000 0.00020 0.00010 0.00029 2.09696 A50 1.99303 0.00000 -0.00010 -0.00028 -0.00038 1.99265 A51 1.73120 -0.00001 0.00030 -0.00002 0.00028 1.73148 A52 1.35596 0.00001 -0.00070 0.00002 -0.00068 1.35527 A53 0.71887 -0.00001 -0.00004 -0.00015 -0.00020 0.71868 A54 2.00457 0.00000 -0.00013 -0.00004 -0.00017 2.00440 A55 1.10987 0.00000 0.00043 0.00012 0.00056 1.11043 A56 1.93385 0.00000 -0.00064 -0.00010 -0.00074 1.93311 D1 -1.14676 0.00000 -0.00032 -0.00017 -0.00050 -1.14726 D2 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 D3 1.66383 0.00000 -0.00070 -0.00020 -0.00090 1.66292 D4 -3.08274 0.00000 0.00045 0.00007 0.00051 -3.08223 D5 -1.93601 0.00000 0.00077 0.00024 0.00102 -1.93500 D6 -0.27216 0.00000 0.00007 0.00004 0.00011 -0.27205 D7 -0.72124 0.00000 -0.00051 -0.00034 -0.00085 -0.72209 D8 0.42549 0.00000 -0.00018 -0.00017 -0.00034 0.42515 D9 2.08935 0.00000 -0.00088 -0.00037 -0.00126 2.08809 D10 -1.51502 0.00001 -0.00041 -0.00005 -0.00046 -1.51548 D11 -0.36829 0.00001 -0.00008 0.00012 0.00004 -0.36824 D12 1.29557 0.00001 -0.00079 -0.00008 -0.00087 1.29470 D13 0.53865 -0.00001 0.00000 -0.00030 -0.00030 0.53835 D14 1.68538 -0.00001 0.00032 -0.00012 0.00020 1.68558 D15 -2.93395 -0.00001 -0.00038 -0.00033 -0.00071 -2.93466 D16 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D17 1.14724 0.00000 0.00035 0.00036 0.00070 1.14794 D18 3.08437 0.00002 -0.00039 0.00047 0.00009 3.08445 D19 -0.54017 -0.00002 -0.00002 -0.00019 -0.00021 -0.54038 D20 0.72116 0.00000 0.00051 0.00036 0.00087 0.72203 D21 1.51599 0.00001 0.00045 0.00041 0.00086 1.51685 D22 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 D23 1.93710 0.00002 -0.00073 0.00012 -0.00061 1.93649 D24 -1.68744 -0.00002 -0.00037 -0.00054 -0.00091 -1.68834 D25 -0.42611 0.00000 0.00017 0.00001 0.00018 -0.42594 D26 0.36872 0.00000 0.00010 0.00006 0.00016 0.36888 D27 -1.66337 0.00000 0.00072 0.00038 0.00110 -1.66227 D28 0.27376 0.00002 -0.00001 0.00050 0.00049 0.27425 D29 2.93241 -0.00002 0.00035 -0.00017 0.00019 2.93260 D30 -2.08945 0.00000 0.00089 0.00038 0.00127 -2.08818 D31 -1.29462 0.00001 0.00082 0.00044 0.00126 -1.29336 D32 -2.23959 0.00000 0.00019 0.00009 0.00028 -2.23931 D33 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00004 D34 2.02193 0.00000 0.00009 0.00008 0.00017 2.02210 D35 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00004 D36 2.23970 0.00000 -0.00020 -0.00011 -0.00031 2.23939 D37 -2.02161 0.00000 -0.00010 -0.00002 -0.00012 -2.02173 D38 2.02171 0.00000 0.00009 0.00001 0.00010 2.02181 D39 -2.02183 0.00000 -0.00011 -0.00009 -0.00020 -2.02203 D40 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00004 D41 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D42 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 D43 -1.14730 0.00000 -0.00034 -0.00035 -0.00069 -1.14799 D44 1.66331 0.00000 -0.00071 -0.00037 -0.00109 1.66222 D45 -0.36880 0.00000 -0.00010 -0.00005 -0.00014 -0.36894 D46 -1.51607 -0.00001 -0.00044 -0.00040 -0.00084 -1.51691 D47 1.29454 -0.00001 -0.00081 -0.00042 -0.00124 1.29330 D48 0.42603 0.00000 -0.00016 0.00001 -0.00015 0.42587 D49 -0.72124 0.00000 -0.00050 -0.00035 -0.00085 -0.72209 D50 2.08937 0.00000 -0.00088 -0.00037 -0.00125 2.08812 D51 1.68739 0.00002 0.00037 0.00055 0.00092 1.68831 D52 0.54012 0.00002 0.00003 0.00020 0.00022 0.54035 D53 -2.93245 0.00002 -0.00035 0.00017 -0.00018 -2.93263 D54 -1.93713 -0.00002 0.00073 -0.00011 0.00062 -1.93652 D55 -3.08440 -0.00002 0.00039 -0.00047 -0.00008 -3.08448 D56 -0.27379 -0.00002 0.00001 -0.00049 -0.00048 -0.27427 D57 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 D58 0.36820 -0.00001 0.00009 -0.00011 -0.00002 0.36819 D59 -1.68543 0.00001 -0.00032 0.00013 -0.00019 -1.68562 D60 1.93598 0.00000 -0.00077 -0.00024 -0.00101 1.93497 D61 -0.42558 0.00000 0.00019 0.00018 0.00037 -0.42521 D62 1.14670 0.00000 0.00033 0.00018 0.00051 1.14721 D63 1.51494 -0.00001 0.00042 0.00007 0.00049 1.51542 D64 -0.53869 0.00001 0.00001 0.00031 0.00032 -0.53838 D65 3.08271 0.00000 -0.00044 -0.00006 -0.00050 3.08221 D66 0.72116 0.00000 0.00052 0.00036 0.00087 0.72203 D67 -1.66389 0.00000 0.00071 0.00021 0.00092 -1.66297 D68 -1.29565 -0.00001 0.00080 0.00009 0.00089 -1.29476 D69 2.93390 0.00001 0.00038 0.00034 0.00072 2.93462 D70 0.27212 0.00000 -0.00007 -0.00003 -0.00010 0.27203 D71 -2.08943 0.00000 0.00089 0.00039 0.00128 -2.08815 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002461 0.001800 NO RMS Displacement 0.000425 0.001200 YES Predicted change in Energy=-2.095808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128431 1.225458 -0.178876 2 6 0 -1.431980 0.000363 0.414712 3 6 0 -1.126732 -1.225075 -0.178836 4 6 0 1.126292 -1.225467 -0.178898 5 6 0 1.431989 -0.000163 0.414694 6 6 0 1.128871 1.225064 -0.178845 7 1 0 -1.336156 2.152717 0.347011 8 1 0 -1.627625 0.000294 1.487546 9 1 0 1.627652 -0.000344 1.487525 10 1 0 1.118111 1.307280 -1.262141 11 1 0 1.336919 2.152224 0.347088 12 1 0 -1.117627 1.307620 -1.262177 13 1 0 -1.335422 -2.152198 0.346947 14 1 0 -1.117854 -1.307322 -1.262185 15 1 0 1.117341 -1.307652 -1.262252 16 1 0 1.334673 -2.152692 0.346828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394757 0.000000 3 C 2.450534 1.395411 0.000000 4 C 3.330286 2.898238 2.253024 0.000000 5 C 2.900039 2.863969 2.898231 1.395410 0.000000 6 C 2.257301 2.900027 3.330304 2.450532 1.394758 7 H 1.086055 2.155549 3.424887 4.213354 3.507435 8 H 2.127718 1.090527 2.128204 3.444355 3.242260 9 H 3.446081 3.242264 3.444322 2.128204 1.090527 10 H 2.495417 3.320065 3.553265 2.754685 2.149350 11 H 2.685793 3.507404 4.213351 3.424882 2.155547 12 H 1.086465 2.149347 2.754678 3.553194 3.320051 13 H 3.424602 2.155791 1.086074 2.682421 3.506339 14 H 2.754750 2.149581 1.086503 2.493271 3.319983 15 H 3.554411 3.319962 2.493285 1.086503 2.149576 16 H 4.213685 3.506369 2.682408 1.086074 2.155795 6 7 8 9 10 6 C 0.000000 7 H 2.685781 0.000000 8 H 3.446039 2.453303 0.000000 9 H 2.127720 3.836743 3.255276 0.000000 10 H 1.086465 3.054105 4.099762 3.087098 0.000000 11 H 1.086055 2.673075 3.836661 2.453298 1.830690 12 H 2.495431 1.830691 3.087097 4.099778 2.235738 13 H 4.213680 4.304915 2.453481 3.835518 4.536186 14 H 3.554487 3.822177 3.087191 4.099621 3.440303 15 H 2.754733 4.536907 4.099628 3.087190 2.614933 16 H 3.424605 5.066544 3.835596 2.453492 3.821921 11 12 13 14 15 11 H 0.000000 12 H 3.054159 0.000000 13 H 5.066504 3.821918 0.000000 14 H 4.536974 2.614942 1.830426 0.000000 15 H 3.822164 3.440164 3.052675 2.235195 0.000000 16 H 4.304916 4.536125 2.670096 3.052615 1.830426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128642 -1.225243 0.178831 2 6 0 -1.431981 -0.000095 -0.414757 3 6 0 -1.126523 1.225290 0.178790 4 6 0 1.126500 1.225295 0.178852 5 6 0 1.431988 -0.000060 -0.414740 6 6 0 1.128659 -1.225235 0.178799 7 1 0 -1.336527 -2.152465 -0.347057 8 1 0 -1.627626 0.000007 -1.487591 9 1 0 1.627650 0.000087 -1.487571 10 1 0 1.117885 -1.307450 1.262095 11 1 0 1.336549 -2.152432 -0.347134 12 1 0 -1.117853 -1.307406 1.262131 13 1 0 -1.335055 2.152449 -0.346993 14 1 0 -1.117631 1.307536 1.262139 15 1 0 1.117564 1.307483 1.262206 16 1 0 1.335041 2.152484 -0.346873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078106 3.4892725 2.2417196 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9228681400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913536. SCF Done: E(RB3LYP) = -234.492915217 A.U. after 8 cycles Convg = 0.3991D-08 -V/T = 2.0062 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 -0.000169017 0.000001598 0.000023070 2 6 -0.000000455 0.000098744 -0.000005813 3 6 0.000272740 -0.000104078 -0.000028879 4 6 -0.000272989 -0.000104024 -0.000028500 5 6 0.000000381 0.000099166 -0.000006038 6 6 0.000169545 0.000001673 0.000022719 7 1 -0.000045463 -0.000023984 0.000006400 8 1 -0.000012106 -0.000001594 -0.000000322 9 1 0.000011991 -0.000001617 -0.000000295 10 1 -0.000036372 -0.000017794 -0.000003820 11 1 0.000045430 -0.000023872 0.000006201 12 1 0.000036252 -0.000017620 -0.000003811 13 1 -0.000044152 0.000023643 0.000011770 14 1 -0.000022632 0.000023144 -0.000002424 15 1 0.000022595 0.000022792 -0.000002359 16 1 0.000044252 0.000023821 0.000012101 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272989 RMS 0.000074524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000070336 RMS 0.000017730 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -2.24D-07 DEPred=-2.10D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.67D-03 DXMaxT set to 6.14D-01 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00292 0.00424 0.01712 0.02297 0.02813 Eigenvalues --- 0.03556 0.03694 0.03699 0.03730 0.04321 Eigenvalues --- 0.04919 0.04987 0.05102 0.05267 0.05898 Eigenvalues --- 0.07118 0.07532 0.10176 0.11609 0.12541 Eigenvalues --- 0.13227 0.13463 0.14908 0.15106 0.15141 Eigenvalues --- 0.15394 0.16339 0.17302 0.29013 0.29086 Eigenvalues --- 0.29331 0.29920 0.30208 0.30740 0.32221 Eigenvalues --- 0.32709 0.36434 0.36671 0.38925 0.43124 Eigenvalues --- 0.48071 0.53988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.45785927D-07. DidBck=F Rises=F RFO-DIIS coefs: -1.23044 2.94767 0.00000 -1.74472 1.02750 Iteration 1 RMS(Cart)= 0.00011000 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.63571 -0.00005 0.00023 -0.00026 -0.00003 2.63568 R2 4.26568 0.00004 -0.00103 0.00108 0.00005 4.26573 R3 2.05235 -0.00002 0.00006 -0.00004 0.00002 2.05237 R4 4.71565 0.00001 -0.00054 0.00102 0.00048 4.71614 R5 5.07541 0.00004 -0.00094 0.00089 -0.00005 5.07536 R6 2.05312 0.00000 0.00004 -0.00003 0.00002 2.05314 R7 2.63695 0.00007 -0.00010 0.00011 0.00001 2.63696 R8 5.41212 0.00000 0.00167 -0.00152 0.00015 5.41226 R9 2.06080 0.00000 0.00002 -0.00003 -0.00001 2.06079 R10 4.25760 -0.00007 0.00115 -0.00137 -0.00021 4.25738 R11 2.05238 0.00000 0.00005 -0.00003 0.00002 2.05241 R12 2.05319 0.00001 0.00002 -0.00001 0.00002 2.05321 R13 4.71163 -0.00003 0.00054 -0.00018 0.00035 4.71198 R14 5.06902 -0.00002 0.00079 -0.00105 -0.00026 5.06876 R15 2.63694 0.00007 -0.00010 0.00012 0.00001 2.63696 R16 5.06904 -0.00002 0.00079 -0.00105 -0.00026 5.06878 R17 4.71160 -0.00003 0.00054 -0.00018 0.00036 4.71195 R18 2.05319 0.00001 0.00002 -0.00001 0.00002 2.05321 R19 2.05238 0.00000 0.00005 -0.00003 0.00002 2.05241 R20 2.63571 -0.00005 0.00023 -0.00026 -0.00003 2.63568 R21 2.06080 0.00000 0.00002 -0.00003 -0.00001 2.06079 R22 5.07539 0.00004 -0.00095 0.00090 -0.00005 5.07534 R23 2.05312 0.00000 0.00004 -0.00003 0.00002 2.05314 R24 2.05235 -0.00002 0.00006 -0.00004 0.00002 2.05237 R25 4.71568 0.00001 -0.00054 0.00102 0.00049 4.71617 A1 1.79002 0.00000 0.00050 -0.00048 0.00002 1.79005 A2 2.09697 -0.00001 -0.00009 0.00018 0.00009 2.09706 A3 1.99268 -0.00001 0.00049 -0.00043 0.00006 1.99273 A4 2.00371 -0.00001 0.00054 -0.00049 0.00005 2.00376 A5 2.08625 0.00000 -0.00011 0.00018 0.00007 2.08633 A6 1.93306 0.00001 -0.00004 -0.00012 -0.00016 1.93290 A7 1.35526 0.00002 -0.00012 0.00004 -0.00008 1.35519 A8 2.00440 0.00002 -0.00012 -0.00013 -0.00025 2.00415 A9 0.71868 0.00000 0.00011 -0.00019 -0.00008 0.71860 A10 1.11044 -0.00001 0.00013 0.00014 0.00028 1.11072 A11 1.73153 -0.00001 0.00020 -0.00006 0.00014 1.73167 A12 2.14448 0.00000 -0.00012 0.00004 -0.00008 2.14440 A13 1.35157 0.00000 -0.00050 0.00048 -0.00002 1.35155 A14 2.04629 0.00000 -0.00004 0.00003 -0.00001 2.04628 A15 1.35009 -0.00001 -0.00011 0.00004 -0.00007 1.35002 A16 2.04614 0.00000 0.00000 -0.00001 -0.00002 2.04612 A17 1.75118 0.00000 0.00015 -0.00041 -0.00026 1.75092 A18 1.79150 0.00001 0.00011 -0.00004 0.00007 1.79157 A19 2.09637 -0.00002 0.00006 0.00000 0.00007 2.09644 A20 2.08563 -0.00002 0.00006 -0.00001 0.00005 2.08568 A21 1.99413 0.00000 0.00008 0.00003 0.00011 1.99424 A22 2.00541 0.00000 0.00010 0.00000 0.00011 2.00552 A23 2.00386 0.00002 0.00002 -0.00030 -0.00027 2.00359 A24 1.93375 0.00003 -0.00019 0.00005 -0.00014 1.93361 A25 1.35538 0.00002 -0.00013 0.00006 -0.00008 1.35530 A26 1.11170 0.00001 -0.00023 0.00055 0.00032 1.11203 A27 1.73323 0.00003 -0.00029 0.00050 0.00020 1.73344 A28 0.71942 0.00001 -0.00009 0.00003 -0.00005 0.71936 A29 1.79149 0.00001 0.00011 -0.00004 0.00007 1.79156 A30 2.00537 0.00000 0.00009 0.00002 0.00011 2.00548 A31 1.99417 0.00000 0.00009 0.00002 0.00011 1.99427 A32 2.08562 -0.00002 0.00006 -0.00001 0.00005 2.08567 A33 2.09638 -0.00003 0.00006 0.00000 0.00007 2.09645 A34 0.71941 0.00001 -0.00009 0.00003 -0.00005 0.71936 A35 1.73328 0.00003 -0.00028 0.00049 0.00020 1.73348 A36 1.35537 0.00002 -0.00013 0.00006 -0.00008 1.35529 A37 1.11172 0.00001 -0.00022 0.00055 0.00032 1.11204 A38 1.93369 0.00003 -0.00020 0.00006 -0.00014 1.93355 A39 2.00387 0.00002 0.00002 -0.00030 -0.00027 2.00359 A40 1.35010 -0.00001 -0.00011 0.00004 -0.00007 1.35003 A41 1.35156 0.00000 -0.00051 0.00049 -0.00002 1.35154 A42 1.75119 0.00000 0.00015 -0.00041 -0.00026 1.75093 A43 2.14448 0.00000 -0.00012 0.00004 -0.00008 2.14440 A44 2.04614 0.00000 0.00000 -0.00001 -0.00002 2.04613 A45 2.04630 0.00000 -0.00004 0.00003 -0.00001 2.04628 A46 1.79003 0.00000 0.00051 -0.00049 0.00002 1.79006 A47 2.00375 -0.00001 0.00055 -0.00050 0.00005 2.00380 A48 2.08626 0.00000 -0.00011 0.00019 0.00008 2.08633 A49 2.09696 -0.00001 -0.00010 0.00018 0.00009 2.09705 A50 1.99265 -0.00001 0.00048 -0.00042 0.00006 1.99271 A51 1.73148 -0.00001 0.00019 -0.00005 0.00014 1.73163 A52 1.35527 0.00002 -0.00012 0.00004 -0.00008 1.35520 A53 0.71868 0.00000 0.00011 -0.00019 -0.00008 0.71860 A54 2.00440 0.00002 -0.00012 -0.00013 -0.00025 2.00414 A55 1.11043 -0.00001 0.00013 0.00014 0.00028 1.11070 A56 1.93311 0.00001 -0.00003 -0.00014 -0.00016 1.93295 D1 -1.14726 0.00001 0.00048 -0.00042 0.00007 -1.14719 D2 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 D3 1.66292 0.00001 -0.00008 -0.00022 -0.00030 1.66262 D4 -3.08223 0.00001 0.00020 -0.00011 0.00009 -3.08214 D5 -1.93500 0.00000 -0.00029 0.00032 0.00003 -1.93497 D6 -0.27205 0.00001 -0.00036 0.00009 -0.00028 -0.27233 D7 -0.72209 0.00000 0.00064 -0.00064 0.00000 -0.72209 D8 0.42515 0.00000 0.00015 -0.00022 -0.00006 0.42508 D9 2.08809 0.00000 0.00008 -0.00045 -0.00037 2.08772 D10 -1.51548 0.00001 0.00032 -0.00026 0.00007 -1.51541 D11 -0.36824 0.00001 -0.00017 0.00017 0.00000 -0.36824 D12 1.29470 0.00001 -0.00024 -0.00006 -0.00031 1.29440 D13 0.53835 -0.00002 0.00099 -0.00061 0.00038 0.53872 D14 1.68558 -0.00002 0.00050 -0.00019 0.00031 1.68589 D15 -2.93466 -0.00002 0.00043 -0.00042 0.00000 -2.93465 D16 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00004 D17 1.14794 0.00000 -0.00069 0.00065 -0.00004 1.14790 D18 3.08445 0.00002 -0.00080 0.00078 -0.00002 3.08444 D19 -0.54038 -0.00002 -0.00044 0.00000 -0.00044 -0.54082 D20 0.72203 -0.00001 -0.00066 0.00066 0.00000 0.72203 D21 1.51685 0.00000 -0.00072 0.00071 -0.00001 1.51683 D22 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 D23 1.93649 0.00002 -0.00011 0.00014 0.00003 1.93651 D24 -1.68834 -0.00002 0.00024 -0.00064 -0.00040 -1.68874 D25 -0.42594 -0.00001 0.00002 0.00002 0.00005 -0.42589 D26 0.36888 0.00000 -0.00004 0.00007 0.00003 0.36891 D27 -1.66227 0.00000 -0.00012 0.00045 0.00033 -1.66194 D28 0.27425 0.00002 -0.00023 0.00058 0.00035 0.27460 D29 2.93260 -0.00002 0.00012 -0.00019 -0.00007 2.93253 D30 -2.08818 -0.00001 -0.00009 0.00046 0.00037 -2.08780 D31 -1.29336 0.00000 -0.00015 0.00051 0.00036 -1.29301 D32 -2.23931 0.00000 -0.00014 0.00019 0.00004 -2.23927 D33 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00003 D34 2.02210 0.00000 -0.00011 0.00013 0.00002 2.02213 D35 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00004 D36 2.23939 0.00000 0.00016 -0.00021 -0.00005 2.23934 D37 -2.02173 0.00000 0.00005 -0.00007 -0.00002 -2.02175 D38 2.02181 0.00000 -0.00003 0.00004 0.00002 2.02182 D39 -2.02203 0.00000 0.00012 -0.00015 -0.00003 -2.02206 D40 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00003 D41 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00005 D42 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 D43 -1.14799 0.00000 0.00068 -0.00064 0.00004 -1.14794 D44 1.66222 0.00000 0.00011 -0.00044 -0.00033 1.66190 D45 -0.36894 0.00000 0.00002 -0.00005 -0.00002 -0.36897 D46 -1.51691 0.00000 0.00071 -0.00069 0.00002 -1.51689 D47 1.29330 0.00000 0.00014 -0.00049 -0.00035 1.29295 D48 0.42587 0.00001 -0.00004 0.00000 -0.00004 0.42583 D49 -0.72209 0.00001 0.00065 -0.00065 0.00000 -0.72209 D50 2.08812 0.00001 0.00008 -0.00045 -0.00037 2.08775 D51 1.68831 0.00002 -0.00025 0.00065 0.00040 1.68871 D52 0.54035 0.00002 0.00043 0.00001 0.00044 0.54079 D53 -2.93263 0.00002 -0.00013 0.00021 0.00007 -2.93256 D54 -1.93652 -0.00002 0.00011 -0.00013 -0.00002 -1.93654 D55 -3.08448 -0.00002 0.00079 -0.00077 0.00002 -3.08446 D56 -0.27427 -0.00002 0.00022 -0.00058 -0.00035 -0.27462 D57 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00002 D58 0.36819 -0.00001 0.00015 -0.00015 0.00000 0.36819 D59 -1.68562 0.00002 -0.00051 0.00021 -0.00031 -1.68592 D60 1.93497 0.00000 0.00028 -0.00031 -0.00002 1.93495 D61 -0.42521 0.00000 -0.00017 0.00024 0.00007 -0.42514 D62 1.14721 -0.00001 -0.00049 0.00043 -0.00006 1.14715 D63 1.51542 -0.00001 -0.00033 0.00027 -0.00006 1.51536 D64 -0.53838 0.00002 -0.00100 0.00063 -0.00037 -0.53875 D65 3.08221 -0.00001 -0.00020 0.00011 -0.00009 3.08212 D66 0.72203 0.00000 -0.00065 0.00066 0.00000 0.72203 D67 -1.66297 -0.00001 0.00007 0.00024 0.00031 -1.66266 D68 -1.29476 -0.00001 0.00023 0.00008 0.00031 -1.29445 D69 2.93462 0.00002 -0.00044 0.00044 0.00000 2.93462 D70 0.27203 -0.00001 0.00036 -0.00008 0.00028 0.27231 D71 -2.08815 0.00000 -0.00009 0.00047 0.00037 -2.08778 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-7.746955D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.2573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0861 -DE/DX = 0.0 ! ! R4 R(1,10) 2.4954 -DE/DX = 0.0 ! ! R5 R(1,11) 2.6858 -DE/DX = 0.0 ! ! R6 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R7 R(2,3) 1.3954 -DE/DX = 0.0001 ! ! R8 R(2,5) 2.864 -DE/DX = 0.0 ! ! R9 R(2,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(3,4) 2.253 -DE/DX = -0.0001 ! ! R11 R(3,13) 1.0861 -DE/DX = 0.0 ! ! R12 R(3,14) 1.0865 -DE/DX = 0.0 ! ! R13 R(3,15) 2.4933 -DE/DX = 0.0 ! ! R14 R(3,16) 2.6824 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3954 -DE/DX = 0.0001 ! ! R16 R(4,13) 2.6824 -DE/DX = 0.0 ! ! R17 R(4,14) 2.4933 -DE/DX = 0.0 ! ! R18 R(4,15) 1.0865 -DE/DX = 0.0 ! ! R19 R(4,16) 1.0861 -DE/DX = 0.0 ! ! R20 R(5,6) 1.3948 -DE/DX = -0.0001 ! ! R21 R(5,9) 1.0905 -DE/DX = 0.0 ! ! R22 R(6,7) 2.6858 -DE/DX = 0.0 ! ! R23 R(6,10) 1.0865 -DE/DX = 0.0 ! ! R24 R(6,11) 1.0861 -DE/DX = 0.0 ! ! R25 R(6,12) 2.4954 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.5609 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1474 -DE/DX = 0.0 ! ! A3 A(2,1,10) 114.1721 -DE/DX = 0.0 ! ! A4 A(2,1,11) 114.8042 -DE/DX = 0.0 ! ! A5 A(2,1,12) 119.5336 -DE/DX = 0.0 ! ! A6 A(7,1,10) 110.7564 -DE/DX = 0.0 ! ! A7 A(7,1,11) 77.6509 -DE/DX = 0.0 ! ! A8 A(7,1,12) 114.8437 -DE/DX = 0.0 ! ! A9 A(10,1,11) 41.1771 -DE/DX = 0.0 ! ! A10 A(10,1,12) 63.6235 -DE/DX = 0.0 ! ! A11 A(11,1,12) 99.2092 -DE/DX = 0.0 ! ! A12 A(1,2,3) 122.8698 -DE/DX = 0.0 ! ! A13 A(1,2,5) 77.4391 -DE/DX = 0.0 ! ! A14 A(1,2,8) 117.244 -DE/DX = 0.0 ! ! A15 A(3,2,5) 77.3547 -DE/DX = 0.0 ! ! A16 A(3,2,8) 117.2352 -DE/DX = 0.0 ! ! A17 A(5,2,8) 100.3354 -DE/DX = 0.0 ! ! A18 A(2,3,4) 102.6454 -DE/DX = 0.0 ! ! A19 A(2,3,13) 120.1132 -DE/DX = 0.0 ! ! A20 A(2,3,14) 119.4976 -DE/DX = 0.0 ! ! A21 A(2,3,15) 114.2553 -DE/DX = 0.0 ! ! A22 A(2,3,16) 114.9018 -DE/DX = 0.0 ! ! A23 A(13,3,14) 114.813 -DE/DX = 0.0 ! ! A24 A(13,3,15) 110.7956 -DE/DX = 0.0 ! ! A25 A(13,3,16) 77.6576 -DE/DX = 0.0 ! ! A26 A(14,3,15) 63.696 -DE/DX = 0.0 ! ! A27 A(14,3,16) 99.3069 -DE/DX = 0.0 ! ! A28 A(15,3,16) 41.2195 -DE/DX = 0.0 ! ! A29 A(3,4,5) 102.645 -DE/DX = 0.0 ! ! A30 A(5,4,13) 114.8993 -DE/DX = 0.0 ! ! A31 A(5,4,14) 114.2574 -DE/DX = 0.0 ! ! A32 A(5,4,15) 119.4973 -DE/DX = 0.0 ! ! A33 A(5,4,16) 120.1137 -DE/DX = 0.0 ! ! A34 A(13,4,14) 41.2194 -DE/DX = 0.0 ! ! A35 A(13,4,15) 99.3098 -DE/DX = 0.0 ! ! A36 A(13,4,16) 77.6569 -DE/DX = 0.0 ! ! A37 A(14,4,15) 63.6967 -DE/DX = 0.0 ! ! A38 A(14,4,16) 110.7924 -DE/DX = 0.0 ! ! A39 A(15,4,16) 114.8131 -DE/DX = 0.0 ! ! A40 A(2,5,4) 77.355 -DE/DX = 0.0 ! ! A41 A(2,5,6) 77.4386 -DE/DX = 0.0 ! ! A42 A(2,5,9) 100.3356 -DE/DX = 0.0 ! ! A43 A(4,5,6) 122.8696 -DE/DX = 0.0 ! ! A44 A(4,5,9) 117.2353 -DE/DX = 0.0 ! ! A45 A(6,5,9) 117.2441 -DE/DX = 0.0 ! ! A46 A(1,6,5) 102.5614 -DE/DX = 0.0 ! ! A47 A(5,6,7) 114.8066 -DE/DX = 0.0 ! ! A48 A(5,6,10) 119.5337 -DE/DX = 0.0 ! ! A49 A(5,6,11) 120.1471 -DE/DX = 0.0 ! ! A50 A(5,6,12) 114.1704 -DE/DX = 0.0 ! ! A51 A(7,6,10) 99.2066 -DE/DX = 0.0 ! ! A52 A(7,6,11) 77.6515 -DE/DX = 0.0 ! ! A53 A(7,6,12) 41.1771 -DE/DX = 0.0 ! ! A54 A(10,6,11) 114.8436 -DE/DX = 0.0 ! ! A55 A(10,6,12) 63.6228 -DE/DX = 0.0 ! ! A56 A(11,6,12) 110.7592 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -65.733 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) -0.0013 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) 95.2785 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -176.5989 -DE/DX = 0.0 ! ! D5 D(7,1,2,5) -110.8672 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -15.5874 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) -41.3726 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 24.3591 -DE/DX = 0.0 ! ! D9 D(10,1,2,8) 119.6389 -DE/DX = 0.0 ! ! D10 D(11,1,2,3) -86.8306 -DE/DX = 0.0 ! ! D11 D(11,1,2,5) -21.0989 -DE/DX = 0.0 ! ! D12 D(11,1,2,8) 74.1809 -DE/DX = 0.0 ! ! D13 D(12,1,2,3) 30.845 -DE/DX = 0.0 ! ! D14 D(12,1,2,5) 96.5767 -DE/DX = 0.0 ! ! D15 D(12,1,2,8) -168.1435 -DE/DX = 0.0 ! ! D16 D(2,1,6,5) 0.0027 -DE/DX = 0.0 ! ! D17 D(1,2,3,4) 65.7722 -DE/DX = 0.0 ! ! D18 D(1,2,3,13) 176.7262 -DE/DX = 0.0 ! ! D19 D(1,2,3,14) -30.9614 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) 41.3692 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) 86.9089 -DE/DX = 0.0 ! ! D22 D(5,2,3,4) -0.0014 -DE/DX = 0.0 ! ! D23 D(5,2,3,13) 110.9526 -DE/DX = 0.0 ! ! D24 D(5,2,3,14) -96.735 -DE/DX = 0.0 ! ! D25 D(5,2,3,15) -24.4044 -DE/DX = 0.0 ! ! D26 D(5,2,3,16) 21.1353 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -95.2408 -DE/DX = 0.0 ! ! D28 D(8,2,3,13) 15.7132 -DE/DX = 0.0 ! ! D29 D(8,2,3,14) 168.0255 -DE/DX = 0.0 ! ! D30 D(8,2,3,15) -119.6438 -DE/DX = 0.0 ! ! D31 D(8,2,3,16) -74.1042 -DE/DX = 0.0 ! ! D32 D(1,2,5,4) -128.3031 -DE/DX = 0.0 ! ! D33 D(1,2,5,6) 0.0021 -DE/DX = 0.0 ! ! D34 D(1,2,5,9) 115.858 -DE/DX = 0.0 ! ! D35 D(3,2,5,4) 0.0022 -DE/DX = 0.0 ! ! D36 D(3,2,5,6) 128.3075 -DE/DX = 0.0 ! ! D37 D(3,2,5,9) -115.8367 -DE/DX = 0.0 ! ! D38 D(8,2,5,4) 115.8411 -DE/DX = 0.0 ! ! D39 D(8,2,5,6) -115.8537 -DE/DX = 0.0 ! ! D40 D(8,2,5,9) 0.0022 -DE/DX = 0.0 ! ! D41 D(2,3,4,5) 0.0029 -DE/DX = 0.0 ! ! D42 D(3,4,5,2) -0.0014 -DE/DX = 0.0 ! ! D43 D(3,4,5,6) -65.7747 -DE/DX = 0.0 ! ! D44 D(3,4,5,9) 95.2384 -DE/DX = 0.0 ! ! D45 D(13,4,5,2) -21.139 -DE/DX = 0.0 ! ! D46 D(13,4,5,6) -86.9123 -DE/DX = 0.0 ! ! D47 D(13,4,5,9) 74.1009 -DE/DX = 0.0 ! ! D48 D(14,4,5,2) 24.4006 -DE/DX = 0.0 ! ! D49 D(14,4,5,6) -41.3727 -DE/DX = 0.0 ! ! D50 D(14,4,5,9) 119.6405 -DE/DX = 0.0 ! ! D51 D(15,4,5,2) 96.7329 -DE/DX = 0.0 ! ! D52 D(15,4,5,6) 30.9596 -DE/DX = 0.0 ! ! D53 D(15,4,5,9) -168.0273 -DE/DX = 0.0 ! ! D54 D(16,4,5,2) -110.9543 -DE/DX = 0.0 ! ! D55 D(16,4,5,6) -176.7276 -DE/DX = 0.0 ! ! D56 D(16,4,5,9) -15.7145 -DE/DX = 0.0 ! ! D57 D(2,5,6,1) -0.0013 -DE/DX = 0.0 ! ! D58 D(2,5,6,7) 21.0955 -DE/DX = 0.0 ! ! D59 D(2,5,6,10) -96.5787 -DE/DX = 0.0 ! ! D60 D(2,5,6,11) 110.8658 -DE/DX = 0.0 ! ! D61 D(2,5,6,12) -24.3626 -DE/DX = 0.0 ! ! D62 D(4,5,6,1) 65.7305 -DE/DX = 0.0 ! ! D63 D(4,5,6,7) 86.8273 -DE/DX = 0.0 ! ! D64 D(4,5,6,10) -30.8468 -DE/DX = 0.0 ! ! D65 D(4,5,6,11) 176.5976 -DE/DX = 0.0 ! ! D66 D(4,5,6,12) 41.3692 -DE/DX = 0.0 ! ! D67 D(9,5,6,1) -95.2811 -DE/DX = 0.0 ! ! D68 D(9,5,6,7) -74.1843 -DE/DX = 0.0 ! ! D69 D(9,5,6,10) 168.1415 -DE/DX = 0.0 ! ! D70 D(9,5,6,11) 15.586 -DE/DX = 0.0 ! ! D71 D(9,5,6,12) -119.6424 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128431 1.225458 -0.178876 2 6 0 -1.431980 0.000363 0.414712 3 6 0 -1.126732 -1.225075 -0.178836 4 6 0 1.126292 -1.225467 -0.178898 5 6 0 1.431989 -0.000163 0.414694 6 6 0 1.128871 1.225064 -0.178845 7 1 0 -1.336156 2.152717 0.347011 8 1 0 -1.627625 0.000294 1.487546 9 1 0 1.627652 -0.000344 1.487525 10 1 0 1.118111 1.307280 -1.262141 11 1 0 1.336919 2.152224 0.347088 12 1 0 -1.117627 1.307620 -1.262177 13 1 0 -1.335422 -2.152198 0.346947 14 1 0 -1.117854 -1.307322 -1.262185 15 1 0 1.117341 -1.307652 -1.262252 16 1 0 1.334673 -2.152692 0.346828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394757 0.000000 3 C 2.450534 1.395411 0.000000 4 C 3.330286 2.898238 2.253024 0.000000 5 C 2.900039 2.863969 2.898231 1.395410 0.000000 6 C 2.257301 2.900027 3.330304 2.450532 1.394758 7 H 1.086055 2.155549 3.424887 4.213354 3.507435 8 H 2.127718 1.090527 2.128204 3.444355 3.242260 9 H 3.446081 3.242264 3.444322 2.128204 1.090527 10 H 2.495417 3.320065 3.553265 2.754685 2.149350 11 H 2.685793 3.507404 4.213351 3.424882 2.155547 12 H 1.086465 2.149347 2.754678 3.553194 3.320051 13 H 3.424602 2.155791 1.086074 2.682421 3.506339 14 H 2.754750 2.149581 1.086503 2.493271 3.319983 15 H 3.554411 3.319962 2.493285 1.086503 2.149576 16 H 4.213685 3.506369 2.682408 1.086074 2.155795 6 7 8 9 10 6 C 0.000000 7 H 2.685781 0.000000 8 H 3.446039 2.453303 0.000000 9 H 2.127720 3.836743 3.255276 0.000000 10 H 1.086465 3.054105 4.099762 3.087098 0.000000 11 H 1.086055 2.673075 3.836661 2.453298 1.830690 12 H 2.495431 1.830691 3.087097 4.099778 2.235738 13 H 4.213680 4.304915 2.453481 3.835518 4.536186 14 H 3.554487 3.822177 3.087191 4.099621 3.440303 15 H 2.754733 4.536907 4.099628 3.087190 2.614933 16 H 3.424605 5.066544 3.835596 2.453492 3.821921 11 12 13 14 15 11 H 0.000000 12 H 3.054159 0.000000 13 H 5.066504 3.821918 0.000000 14 H 4.536974 2.614942 1.830426 0.000000 15 H 3.822164 3.440164 3.052675 2.235195 0.000000 16 H 4.304916 4.536125 2.670096 3.052615 1.830426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128642 -1.225243 0.178831 2 6 0 -1.431981 -0.000095 -0.414757 3 6 0 -1.126523 1.225290 0.178790 4 6 0 1.126500 1.225295 0.178852 5 6 0 1.431988 -0.000060 -0.414740 6 6 0 1.128659 -1.225235 0.178799 7 1 0 -1.336527 -2.152465 -0.347057 8 1 0 -1.627626 0.000007 -1.487591 9 1 0 1.627650 0.000087 -1.487571 10 1 0 1.117885 -1.307450 1.262095 11 1 0 1.336549 -2.152432 -0.347134 12 1 0 -1.117853 -1.307406 1.262131 13 1 0 -1.335055 2.152449 -0.346993 14 1 0 -1.117631 1.307536 1.262139 15 1 0 1.117564 1.307483 1.262206 16 1 0 1.335041 2.152484 -0.346873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078106 3.4892725 2.2417196 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18091 -10.18088 -10.18076 -10.18073 -10.17135 Alpha occ. eigenvalues -- -10.17126 -0.79726 -0.76190 -0.68536 -0.64337 Alpha occ. eigenvalues -- -0.56379 -0.52891 -0.47848 -0.45352 -0.43831 Alpha occ. eigenvalues -- -0.40455 -0.38170 -0.36640 -0.35823 -0.33951 Alpha occ. eigenvalues -- -0.33584 -0.22215 -0.21698 Alpha virt. eigenvalues -- 0.00088 0.00733 0.09641 0.11574 0.12807 Alpha virt. eigenvalues -- 0.13153 0.13928 0.17647 0.18756 0.18864 Alpha virt. eigenvalues -- 0.19429 0.23116 0.23348 0.27300 0.33316 Alpha virt. eigenvalues -- 0.36055 0.40867 0.50314 0.52145 0.55824 Alpha virt. eigenvalues -- 0.57274 0.57887 0.60092 0.63291 0.63956 Alpha virt. eigenvalues -- 0.66448 0.67480 0.69149 0.72073 0.72502 Alpha virt. eigenvalues -- 0.81020 0.81032 0.85724 0.87392 0.87407 Alpha virt. eigenvalues -- 0.90612 0.92073 0.95489 0.95509 0.97079 Alpha virt. eigenvalues -- 0.97693 0.99721 1.00950 1.08887 1.11842 Alpha virt. eigenvalues -- 1.15916 1.25768 1.34733 1.45772 1.67403 Alpha virt. eigenvalues -- 1.77630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074407 0.538626 -0.049789 -0.019658 -0.022322 0.107045 2 C 0.538626 4.799371 0.537160 -0.022531 -0.045312 -0.022322 3 C -0.049789 0.537160 5.075046 0.108635 -0.022530 -0.019658 4 C -0.019658 -0.022531 0.108635 5.075043 0.537162 -0.049789 5 C -0.022322 -0.045312 -0.022530 0.537162 4.799371 0.538625 6 C 0.107045 -0.022322 -0.019658 -0.049789 0.538625 5.074410 7 H 0.364783 -0.026502 0.005105 0.000179 0.000282 -0.006614 8 H -0.051059 0.379433 -0.051092 0.000265 -0.000923 0.000260 9 H 0.000260 -0.000923 0.000265 -0.051092 0.379433 -0.051059 10 H -0.011846 -0.001243 0.000935 -0.008014 -0.041020 0.375195 11 H -0.006614 0.000282 0.000179 0.005105 -0.026502 0.364783 12 H 0.375195 -0.041021 -0.008014 0.000935 -0.001243 -0.011846 13 H 0.005106 -0.026515 0.364748 -0.006766 0.000286 0.000180 14 H -0.008005 -0.040995 0.375143 -0.011988 -0.001231 0.000941 15 H 0.000941 -0.001231 -0.011988 0.375143 -0.040996 -0.008005 16 H 0.000180 0.000286 -0.006766 0.364748 -0.026515 0.005106 7 8 9 10 11 12 1 C 0.364783 -0.051059 0.000260 -0.011846 -0.006614 0.375195 2 C -0.026502 0.379433 -0.000923 -0.001243 0.000282 -0.041021 3 C 0.005105 -0.051092 0.000265 0.000935 0.000179 -0.008014 4 C 0.000179 0.000265 -0.051092 -0.008014 0.005105 0.000935 5 C 0.000282 -0.000923 0.379433 -0.041020 -0.026502 -0.001243 6 C -0.006614 0.000260 -0.051059 0.375195 0.364783 -0.011846 7 H 0.585532 -0.006786 0.000043 0.000695 -0.001341 -0.041700 8 H -0.006786 0.616128 -0.000242 -0.000038 0.000043 0.005332 9 H 0.000043 -0.000242 0.616128 0.005332 -0.006786 -0.000038 10 H 0.000695 -0.000038 0.005332 0.591923 -0.041700 -0.003604 11 H -0.001341 0.000043 -0.006786 -0.041700 0.585533 0.000695 12 H -0.041700 0.005332 -0.000038 -0.003604 0.000695 0.591924 13 H -0.000212 -0.006774 0.000043 -0.000007 -0.000001 0.000000 14 H -0.000001 0.005328 -0.000039 -0.000106 -0.000007 0.004594 15 H -0.000007 -0.000039 0.005328 0.004594 -0.000001 -0.000106 16 H -0.000001 0.000043 -0.006774 0.000000 -0.000212 -0.000007 13 14 15 16 1 C 0.005106 -0.008005 0.000941 0.000180 2 C -0.026515 -0.040995 -0.001231 0.000286 3 C 0.364748 0.375143 -0.011988 -0.006766 4 C -0.006766 -0.011988 0.375143 0.364748 5 C 0.000286 -0.001231 -0.040996 -0.026515 6 C 0.000180 0.000941 -0.008005 0.005106 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006774 0.005328 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005328 -0.006774 10 H -0.000007 -0.000106 0.004594 0.000000 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H 0.000000 0.004594 -0.000106 -0.000007 13 H 0.585644 -0.041677 0.000708 -0.001360 14 H -0.041677 0.591955 -0.003646 0.000708 15 H 0.000708 -0.003646 0.591956 -0.041677 16 H -0.001360 0.000708 -0.041677 0.585643 Mulliken atomic charges: 1 1 C -0.297250 2 C -0.026565 3 C -0.297379 4 C -0.297377 5 C -0.026565 6 C -0.297252 7 H 0.126545 8 H 0.110121 9 H 0.110121 10 H 0.128905 11 H 0.126544 12 H 0.128904 13 H 0.126596 14 H 0.129027 15 H 0.129026 16 H 0.126597 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041801 2 C 0.083556 3 C -0.041755 4 C -0.041754 5 C 0.083556 6 C -0.041803 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 613.5795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0018 Z= 0.0699 Tot= 0.0699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7222 YY= -35.6232 ZZ= -35.7461 XY= 0.0000 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6917 YY= 2.4073 ZZ= 2.2844 XY= 0.0000 XZ= 0.0000 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0086 ZZZ= 1.0650 XYY= 0.0000 XXY= 0.0104 XXZ= -2.5644 XZZ= 0.0000 YZZ= -0.0007 YYZ= -1.3514 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.4643 YYYY= -321.1831 ZZZZ= -95.4659 XXXY= 0.0000 XXXZ= -0.0014 YYYX= 0.0004 YYYZ= -0.0014 ZZZX= -0.0010 ZZZY= -0.0045 XXYY= -121.5816 XXZZ= -80.6408 YYZZ= -70.6864 XXYZ= 0.0052 YYXZ= -0.0003 ZZXY= -0.0003 N-N= 2.239228681400D+02 E-N=-9.907180025341D+02 KE= 2.330404316004D+02 1|1|UNPC-CHWS-128|FOpt|RB3LYP|6-31G|C6H10|HL1910|16-Mar-2013|0||# opt freq b3lyp/6-31g scrf=check guess=tcheck geom=connectivity||boat reopt ||0,1|C,-1.1284305066,1.2254582098,-0.1788764028|C,-1.4319799639,0.000 3630245,0.4147117001|C,-1.1267319397,-1.2250748686,-0.1788357772|C,1.1 26291638,-1.2254665159,-0.1788980251|C,1.4319893197,-0.0001633986,0.41 46941237|C,1.1288707586,1.2250636796,-0.1788445486|H,-1.3361558262,2.1 527165067,0.3470111248|H,-1.6276248638,0.0002943778,1.4875456915|H,1.6 276515122,-0.0003442917,1.4875248669|H,1.1181108575,1.3072799894,-1.26 21408312|H,1.3369194716,2.1522241508,0.3470879918|H,-1.1176271887,1.30 76198548,-1.2621765771|H,-1.3354224255,-2.1521982401,0.3469474788|H,-1 .1178538648,-1.3073223904,-1.2621849801|H,1.117340813,-1.3076524172,-1 .2622516081|H,1.3346732087,-2.152691671,0.3468277727||Version=EM64W-G0 9RevC.01|State=1-A|HF=-234.4929152|RMSD=3.991e-009|RMSF=7.452e-005|Dip ole=0.0000005,-0.000722,-0.027509|Quadrupole=-3.4881331,1.7897694,1.69 83637,0.0009037,0.0000354,-0.0004496|PG=C01 [X(C6H10)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 6 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 16 17:30:50 2013. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,11=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: E:\3rdyearcomplab\Module3\1_5hexadiene\TS\Boat\BOAT_TS_QST2_REOPT.chk ---------- boat reopt ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1284305066,1.2254582098,-0.1788764028 C,0,-1.4319799639,0.0003630245,0.4147117001 C,0,-1.1267319397,-1.2250748686,-0.1788357772 C,0,1.126291638,-1.2254665159,-0.1788980251 C,0,1.4319893197,-0.0001633986,0.4146941237 C,0,1.1288707586,1.2250636796,-0.1788445486 H,0,-1.3361558262,2.1527165067,0.3470111248 H,0,-1.6276248638,0.0002943778,1.4875456915 H,0,1.6276515122,-0.0003442917,1.4875248669 H,0,1.1181108575,1.3072799894,-1.2621408312 H,0,1.3369194716,2.1522241508,0.3470879918 H,0,-1.1176271887,1.3076198548,-1.2621765771 H,0,-1.3354224255,-2.1521982401,0.3469474788 H,0,-1.1178538648,-1.3073223904,-1.2621849801 H,0,1.117340813,-1.3076524172,-1.2622516081 H,0,1.3346732087,-2.152691671,0.3468277727 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3948 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0861 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.4954 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.6858 calculate D2E/DX2 analytically ! ! R6 R(1,12) 1.0865 calculate D2E/DX2 analytically ! ! R7 R(2,3) 1.3954 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.864 calculate D2E/DX2 analytically ! ! R9 R(2,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(3,4) 2.253 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0861 calculate D2E/DX2 analytically ! ! R12 R(3,14) 1.0865 calculate D2E/DX2 analytically ! ! R13 R(3,15) 2.4933 calculate D2E/DX2 analytically ! ! R14 R(3,16) 2.6824 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3954 calculate D2E/DX2 analytically ! ! R16 R(4,13) 2.6824 calculate D2E/DX2 analytically ! ! R17 R(4,14) 2.4933 calculate D2E/DX2 analytically ! ! R18 R(4,15) 1.0865 calculate D2E/DX2 analytically ! ! R19 R(4,16) 1.0861 calculate D2E/DX2 analytically ! ! R20 R(5,6) 1.3948 calculate D2E/DX2 analytically ! ! R21 R(5,9) 1.0905 calculate D2E/DX2 analytically ! ! R22 R(6,7) 2.6858 calculate D2E/DX2 analytically ! ! R23 R(6,10) 1.0865 calculate D2E/DX2 analytically ! ! R24 R(6,11) 1.0861 calculate D2E/DX2 analytically ! ! R25 R(6,12) 2.4954 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.5609 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1474 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 114.1721 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 114.8042 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 119.5336 calculate D2E/DX2 analytically ! ! A6 A(7,1,10) 110.7564 calculate D2E/DX2 analytically ! ! A7 A(7,1,11) 77.6509 calculate D2E/DX2 analytically ! ! A8 A(7,1,12) 114.8437 calculate D2E/DX2 analytically ! ! A9 A(10,1,11) 41.1771 calculate D2E/DX2 analytically ! ! A10 A(10,1,12) 63.6235 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 99.2092 calculate D2E/DX2 analytically ! ! A12 A(1,2,3) 122.8698 calculate D2E/DX2 analytically ! ! A13 A(1,2,5) 77.4391 calculate D2E/DX2 analytically ! ! A14 A(1,2,8) 117.244 calculate D2E/DX2 analytically ! ! A15 A(3,2,5) 77.3547 calculate D2E/DX2 analytically ! ! A16 A(3,2,8) 117.2352 calculate D2E/DX2 analytically ! ! A17 A(5,2,8) 100.3354 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 102.6454 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 120.1132 calculate D2E/DX2 analytically ! ! A20 A(2,3,14) 119.4976 calculate D2E/DX2 analytically ! ! A21 A(2,3,15) 114.2553 calculate D2E/DX2 analytically ! ! A22 A(2,3,16) 114.9018 calculate D2E/DX2 analytically ! ! A23 A(13,3,14) 114.813 calculate D2E/DX2 analytically ! ! A24 A(13,3,15) 110.7956 calculate D2E/DX2 analytically ! ! A25 A(13,3,16) 77.6576 calculate D2E/DX2 analytically ! ! A26 A(14,3,15) 63.696 calculate D2E/DX2 analytically ! ! A27 A(14,3,16) 99.3069 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 41.2195 calculate D2E/DX2 analytically ! ! A29 A(3,4,5) 102.645 calculate D2E/DX2 analytically ! ! A30 A(5,4,13) 114.8993 calculate D2E/DX2 analytically ! ! A31 A(5,4,14) 114.2574 calculate D2E/DX2 analytically ! ! A32 A(5,4,15) 119.4973 calculate D2E/DX2 analytically ! ! A33 A(5,4,16) 120.1137 calculate D2E/DX2 analytically ! ! A34 A(13,4,14) 41.2194 calculate D2E/DX2 analytically ! ! A35 A(13,4,15) 99.3098 calculate D2E/DX2 analytically ! ! A36 A(13,4,16) 77.6569 calculate D2E/DX2 analytically ! ! A37 A(14,4,15) 63.6967 calculate D2E/DX2 analytically ! ! A38 A(14,4,16) 110.7924 calculate D2E/DX2 analytically ! ! A39 A(15,4,16) 114.8131 calculate D2E/DX2 analytically ! ! A40 A(2,5,4) 77.355 calculate D2E/DX2 analytically ! ! A41 A(2,5,6) 77.4386 calculate D2E/DX2 analytically ! ! A42 A(2,5,9) 100.3356 calculate D2E/DX2 analytically ! ! A43 A(4,5,6) 122.8696 calculate D2E/DX2 analytically ! ! A44 A(4,5,9) 117.2353 calculate D2E/DX2 analytically ! ! A45 A(6,5,9) 117.2441 calculate D2E/DX2 analytically ! ! A46 A(1,6,5) 102.5614 calculate D2E/DX2 analytically ! ! A47 A(5,6,7) 114.8066 calculate D2E/DX2 analytically ! ! A48 A(5,6,10) 119.5337 calculate D2E/DX2 analytically ! ! A49 A(5,6,11) 120.1471 calculate D2E/DX2 analytically ! ! A50 A(5,6,12) 114.1704 calculate D2E/DX2 analytically ! ! A51 A(7,6,10) 99.2066 calculate D2E/DX2 analytically ! ! A52 A(7,6,11) 77.6515 calculate D2E/DX2 analytically ! ! A53 A(7,6,12) 41.1771 calculate D2E/DX2 analytically ! ! A54 A(10,6,11) 114.8436 calculate D2E/DX2 analytically ! ! A55 A(10,6,12) 63.6228 calculate D2E/DX2 analytically ! ! A56 A(11,6,12) 110.7592 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -65.733 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) -0.0013 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,8) 95.2785 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -176.5989 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,5) -110.8672 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -15.5874 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) -41.3726 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 24.3591 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,8) 119.6389 calculate D2E/DX2 analytically ! ! D10 D(11,1,2,3) -86.8306 calculate D2E/DX2 analytically ! ! D11 D(11,1,2,5) -21.0989 calculate D2E/DX2 analytically ! ! D12 D(11,1,2,8) 74.1809 calculate D2E/DX2 analytically ! ! D13 D(12,1,2,3) 30.845 calculate D2E/DX2 analytically ! ! D14 D(12,1,2,5) 96.5767 calculate D2E/DX2 analytically ! ! D15 D(12,1,2,8) -168.1435 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,5) 0.0027 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,4) 65.7722 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,13) 176.7262 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,14) -30.9614 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) 41.3692 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) 86.9089 calculate D2E/DX2 analytically ! ! D22 D(5,2,3,4) -0.0014 calculate D2E/DX2 analytically ! ! D23 D(5,2,3,13) 110.9526 calculate D2E/DX2 analytically ! ! D24 D(5,2,3,14) -96.735 calculate D2E/DX2 analytically ! ! D25 D(5,2,3,15) -24.4044 calculate D2E/DX2 analytically ! ! D26 D(5,2,3,16) 21.1353 calculate D2E/DX2 analytically ! ! D27 D(8,2,3,4) -95.2408 calculate D2E/DX2 analytically ! ! D28 D(8,2,3,13) 15.7132 calculate D2E/DX2 analytically ! ! D29 D(8,2,3,14) 168.0255 calculate D2E/DX2 analytically ! ! D30 D(8,2,3,15) -119.6438 calculate D2E/DX2 analytically ! ! D31 D(8,2,3,16) -74.1042 calculate D2E/DX2 analytically ! ! D32 D(1,2,5,4) -128.3031 calculate D2E/DX2 analytically ! ! D33 D(1,2,5,6) 0.0021 calculate D2E/DX2 analytically ! ! D34 D(1,2,5,9) 115.858 calculate D2E/DX2 analytically ! ! D35 D(3,2,5,4) 0.0022 calculate D2E/DX2 analytically ! ! D36 D(3,2,5,6) 128.3075 calculate D2E/DX2 analytically ! ! D37 D(3,2,5,9) -115.8367 calculate D2E/DX2 analytically ! ! D38 D(8,2,5,4) 115.8411 calculate D2E/DX2 analytically ! ! D39 D(8,2,5,6) -115.8537 calculate D2E/DX2 analytically ! ! D40 D(8,2,5,9) 0.0022 calculate D2E/DX2 analytically ! ! D41 D(2,3,4,5) 0.0029 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,2) -0.0014 calculate D2E/DX2 analytically ! ! D43 D(3,4,5,6) -65.7747 calculate D2E/DX2 analytically ! ! D44 D(3,4,5,9) 95.2384 calculate D2E/DX2 analytically ! ! D45 D(13,4,5,2) -21.139 calculate D2E/DX2 analytically ! ! D46 D(13,4,5,6) -86.9123 calculate D2E/DX2 analytically ! ! D47 D(13,4,5,9) 74.1009 calculate D2E/DX2 analytically ! ! D48 D(14,4,5,2) 24.4006 calculate D2E/DX2 analytically ! ! D49 D(14,4,5,6) -41.3727 calculate D2E/DX2 analytically ! ! D50 D(14,4,5,9) 119.6405 calculate D2E/DX2 analytically ! ! D51 D(15,4,5,2) 96.7329 calculate D2E/DX2 analytically ! ! D52 D(15,4,5,6) 30.9596 calculate D2E/DX2 analytically ! ! D53 D(15,4,5,9) -168.0273 calculate D2E/DX2 analytically ! ! D54 D(16,4,5,2) -110.9543 calculate D2E/DX2 analytically ! ! D55 D(16,4,5,6) -176.7276 calculate D2E/DX2 analytically ! ! D56 D(16,4,5,9) -15.7145 calculate D2E/DX2 analytically ! ! D57 D(2,5,6,1) -0.0013 calculate D2E/DX2 analytically ! ! D58 D(2,5,6,7) 21.0955 calculate D2E/DX2 analytically ! ! D59 D(2,5,6,10) -96.5787 calculate D2E/DX2 analytically ! ! D60 D(2,5,6,11) 110.8658 calculate D2E/DX2 analytically ! ! D61 D(2,5,6,12) -24.3626 calculate D2E/DX2 analytically ! ! D62 D(4,5,6,1) 65.7305 calculate D2E/DX2 analytically ! ! D63 D(4,5,6,7) 86.8273 calculate D2E/DX2 analytically ! ! D64 D(4,5,6,10) -30.8468 calculate D2E/DX2 analytically ! ! D65 D(4,5,6,11) 176.5976 calculate D2E/DX2 analytically ! ! D66 D(4,5,6,12) 41.3692 calculate D2E/DX2 analytically ! ! D67 D(9,5,6,1) -95.2811 calculate D2E/DX2 analytically ! ! D68 D(9,5,6,7) -74.1843 calculate D2E/DX2 analytically ! ! D69 D(9,5,6,10) 168.1415 calculate D2E/DX2 analytically ! ! D70 D(9,5,6,11) 15.586 calculate D2E/DX2 analytically ! ! D71 D(9,5,6,12) -119.6424 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128431 1.225458 -0.178876 2 6 0 -1.431980 0.000363 0.414712 3 6 0 -1.126732 -1.225075 -0.178836 4 6 0 1.126292 -1.225467 -0.178898 5 6 0 1.431989 -0.000163 0.414694 6 6 0 1.128871 1.225064 -0.178845 7 1 0 -1.336156 2.152717 0.347011 8 1 0 -1.627625 0.000294 1.487546 9 1 0 1.627652 -0.000344 1.487525 10 1 0 1.118111 1.307280 -1.262141 11 1 0 1.336919 2.152224 0.347088 12 1 0 -1.117627 1.307620 -1.262177 13 1 0 -1.335422 -2.152198 0.346947 14 1 0 -1.117854 -1.307322 -1.262185 15 1 0 1.117341 -1.307652 -1.262252 16 1 0 1.334673 -2.152692 0.346828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394757 0.000000 3 C 2.450534 1.395411 0.000000 4 C 3.330286 2.898238 2.253024 0.000000 5 C 2.900039 2.863969 2.898231 1.395410 0.000000 6 C 2.257301 2.900027 3.330304 2.450532 1.394758 7 H 1.086055 2.155549 3.424887 4.213354 3.507435 8 H 2.127718 1.090527 2.128204 3.444355 3.242260 9 H 3.446081 3.242264 3.444322 2.128204 1.090527 10 H 2.495417 3.320065 3.553265 2.754685 2.149350 11 H 2.685793 3.507404 4.213351 3.424882 2.155547 12 H 1.086465 2.149347 2.754678 3.553194 3.320051 13 H 3.424602 2.155791 1.086074 2.682421 3.506339 14 H 2.754750 2.149581 1.086503 2.493271 3.319983 15 H 3.554411 3.319962 2.493285 1.086503 2.149576 16 H 4.213685 3.506369 2.682408 1.086074 2.155795 6 7 8 9 10 6 C 0.000000 7 H 2.685781 0.000000 8 H 3.446039 2.453303 0.000000 9 H 2.127720 3.836743 3.255276 0.000000 10 H 1.086465 3.054105 4.099762 3.087098 0.000000 11 H 1.086055 2.673075 3.836661 2.453298 1.830690 12 H 2.495431 1.830691 3.087097 4.099778 2.235738 13 H 4.213680 4.304915 2.453481 3.835518 4.536186 14 H 3.554487 3.822177 3.087191 4.099621 3.440303 15 H 2.754733 4.536907 4.099628 3.087190 2.614933 16 H 3.424605 5.066544 3.835596 2.453492 3.821921 11 12 13 14 15 11 H 0.000000 12 H 3.054159 0.000000 13 H 5.066504 3.821918 0.000000 14 H 4.536974 2.614942 1.830426 0.000000 15 H 3.822164 3.440164 3.052675 2.235195 0.000000 16 H 4.304916 4.536125 2.670096 3.052615 1.830426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128642 -1.225243 0.178831 2 6 0 -1.431981 -0.000095 -0.414757 3 6 0 -1.126523 1.225290 0.178790 4 6 0 1.126500 1.225295 0.178852 5 6 0 1.431988 -0.000060 -0.414740 6 6 0 1.128659 -1.225235 0.178799 7 1 0 -1.336527 -2.152465 -0.347057 8 1 0 -1.627626 0.000007 -1.487591 9 1 0 1.627650 0.000087 -1.487571 10 1 0 1.117885 -1.307450 1.262095 11 1 0 1.336549 -2.152432 -0.347134 12 1 0 -1.117853 -1.307406 1.262131 13 1 0 -1.335055 2.152449 -0.346993 14 1 0 -1.117631 1.307536 1.262139 15 1 0 1.117564 1.307483 1.262206 16 1 0 1.335041 2.152484 -0.346873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4078106 3.4892725 2.2417196 Standard basis: 6-31G (6D, 7F) There are 74 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9228681400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: E:\3rdyearcomplab\Module3\1_5hexadiene\TS\Boat\BOAT_TS_QST2_REOPT.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913536. SCF Done: E(RB3LYP) = -234.492915217 A.U. after 1 cycles Convg = 0.1161D-08 -V/T = 2.0062 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656098. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.16D+02 9.15D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D+01 8.48D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.19D-01 7.65D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 9.79D-05 2.25D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 3.31D-08 3.23D-05. 19 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.56D-11 1.10D-06. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.02D-15 2.18D-08. Inverted reduced A of dimension 262 with in-core refinement. Isotropic polarizability for W= 0.000000 69.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18091 -10.18088 -10.18076 -10.18073 -10.17135 Alpha occ. eigenvalues -- -10.17126 -0.79726 -0.76190 -0.68536 -0.64337 Alpha occ. eigenvalues -- -0.56379 -0.52891 -0.47848 -0.45352 -0.43831 Alpha occ. eigenvalues -- -0.40455 -0.38170 -0.36640 -0.35823 -0.33951 Alpha occ. eigenvalues -- -0.33584 -0.22215 -0.21698 Alpha virt. eigenvalues -- 0.00088 0.00733 0.09641 0.11574 0.12807 Alpha virt. eigenvalues -- 0.13153 0.13928 0.17647 0.18756 0.18864 Alpha virt. eigenvalues -- 0.19429 0.23116 0.23348 0.27300 0.33316 Alpha virt. eigenvalues -- 0.36055 0.40867 0.50314 0.52145 0.55824 Alpha virt. eigenvalues -- 0.57274 0.57887 0.60092 0.63291 0.63956 Alpha virt. eigenvalues -- 0.66448 0.67480 0.69149 0.72073 0.72502 Alpha virt. eigenvalues -- 0.81020 0.81032 0.85724 0.87392 0.87407 Alpha virt. eigenvalues -- 0.90612 0.92073 0.95489 0.95509 0.97079 Alpha virt. eigenvalues -- 0.97693 0.99721 1.00950 1.08887 1.11842 Alpha virt. eigenvalues -- 1.15916 1.25768 1.34733 1.45772 1.67403 Alpha virt. eigenvalues -- 1.77630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.074407 0.538626 -0.049789 -0.019658 -0.022322 0.107045 2 C 0.538626 4.799371 0.537160 -0.022531 -0.045312 -0.022322 3 C -0.049789 0.537160 5.075046 0.108635 -0.022530 -0.019658 4 C -0.019658 -0.022531 0.108635 5.075043 0.537161 -0.049789 5 C -0.022322 -0.045312 -0.022530 0.537161 4.799371 0.538625 6 C 0.107045 -0.022322 -0.019658 -0.049789 0.538625 5.074410 7 H 0.364783 -0.026502 0.005105 0.000179 0.000282 -0.006614 8 H -0.051059 0.379433 -0.051092 0.000265 -0.000923 0.000260 9 H 0.000260 -0.000923 0.000265 -0.051092 0.379433 -0.051059 10 H -0.011846 -0.001243 0.000935 -0.008014 -0.041020 0.375195 11 H -0.006614 0.000282 0.000179 0.005105 -0.026502 0.364783 12 H 0.375195 -0.041021 -0.008014 0.000935 -0.001243 -0.011846 13 H 0.005106 -0.026515 0.364748 -0.006766 0.000286 0.000180 14 H -0.008005 -0.040995 0.375143 -0.011988 -0.001231 0.000941 15 H 0.000941 -0.001231 -0.011988 0.375143 -0.040996 -0.008005 16 H 0.000180 0.000286 -0.006766 0.364748 -0.026515 0.005106 7 8 9 10 11 12 1 C 0.364783 -0.051059 0.000260 -0.011846 -0.006614 0.375195 2 C -0.026502 0.379433 -0.000923 -0.001243 0.000282 -0.041021 3 C 0.005105 -0.051092 0.000265 0.000935 0.000179 -0.008014 4 C 0.000179 0.000265 -0.051092 -0.008014 0.005105 0.000935 5 C 0.000282 -0.000923 0.379433 -0.041020 -0.026502 -0.001243 6 C -0.006614 0.000260 -0.051059 0.375195 0.364783 -0.011846 7 H 0.585532 -0.006786 0.000043 0.000695 -0.001341 -0.041700 8 H -0.006786 0.616128 -0.000242 -0.000038 0.000043 0.005332 9 H 0.000043 -0.000242 0.616128 0.005332 -0.006786 -0.000038 10 H 0.000695 -0.000038 0.005332 0.591923 -0.041700 -0.003604 11 H -0.001341 0.000043 -0.006786 -0.041700 0.585533 0.000695 12 H -0.041700 0.005332 -0.000038 -0.003604 0.000695 0.591924 13 H -0.000212 -0.006774 0.000043 -0.000007 -0.000001 0.000000 14 H -0.000001 0.005328 -0.000039 -0.000106 -0.000007 0.004594 15 H -0.000007 -0.000039 0.005328 0.004594 -0.000001 -0.000106 16 H -0.000001 0.000043 -0.006774 0.000000 -0.000212 -0.000007 13 14 15 16 1 C 0.005106 -0.008005 0.000941 0.000180 2 C -0.026515 -0.040995 -0.001231 0.000286 3 C 0.364748 0.375143 -0.011988 -0.006766 4 C -0.006766 -0.011988 0.375143 0.364748 5 C 0.000286 -0.001231 -0.040996 -0.026515 6 C 0.000180 0.000941 -0.008005 0.005106 7 H -0.000212 -0.000001 -0.000007 -0.000001 8 H -0.006774 0.005328 -0.000039 0.000043 9 H 0.000043 -0.000039 0.005328 -0.006774 10 H -0.000007 -0.000106 0.004594 0.000000 11 H -0.000001 -0.000007 -0.000001 -0.000212 12 H 0.000000 0.004594 -0.000106 -0.000007 13 H 0.585644 -0.041677 0.000708 -0.001360 14 H -0.041677 0.591955 -0.003646 0.000708 15 H 0.000708 -0.003646 0.591956 -0.041677 16 H -0.001360 0.000708 -0.041677 0.585643 Mulliken atomic charges: 1 1 C -0.297250 2 C -0.026565 3 C -0.297379 4 C -0.297377 5 C -0.026565 6 C -0.297252 7 H 0.126545 8 H 0.110121 9 H 0.110121 10 H 0.128905 11 H 0.126544 12 H 0.128904 13 H 0.126596 14 H 0.129027 15 H 0.129026 16 H 0.126597 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041801 2 C 0.083556 3 C -0.041755 4 C -0.041754 5 C 0.083556 6 C -0.041803 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.060644 2 C -0.111368 3 C 0.061500 4 C 0.061507 5 C -0.111368 6 C 0.060638 7 H -0.001896 8 H 0.006758 9 H 0.006759 10 H -0.006493 11 H -0.001898 12 H -0.006494 13 H -0.002366 14 H -0.006778 15 H -0.006779 16 H -0.002364 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052254 2 C -0.104610 3 C 0.052356 4 C 0.052363 5 C -0.104610 6 C 0.052247 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 613.5795 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0018 Z= 0.0699 Tot= 0.0699 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7222 YY= -35.6232 ZZ= -35.7461 XY= 0.0000 XZ= 0.0000 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6917 YY= 2.4073 ZZ= 2.2844 XY= 0.0000 XZ= 0.0000 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0086 ZZZ= 1.0650 XYY= 0.0000 XXY= 0.0104 XXZ= -2.5644 XZZ= 0.0000 YZZ= -0.0007 YYZ= -1.3514 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -448.4643 YYYY= -321.1831 ZZZZ= -95.4659 XXXY= 0.0000 XXXZ= -0.0014 YYYX= 0.0004 YYYZ= -0.0014 ZZZX= -0.0010 ZZZY= -0.0045 XXYY= -121.5816 XXZZ= -80.6408 YYZZ= -70.6864 XXYZ= 0.0052 YYXZ= -0.0003 ZZXY= -0.0003 N-N= 2.239228681400D+02 E-N=-9.907180032480D+02 KE= 2.330404318197D+02 Exact polarizability: 72.561 0.000 81.486 0.000 -0.027 54.764 Approx polarizability: 121.080 0.000 141.896 0.000 -0.112 78.709 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 --- -503.7680 -13.9394 -0.0005 0.0006 0.0009 12.6782 Low frequencies --- 20.1055 136.1011 261.3662 ****** 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 -- -503.7672 136.0599 261.3662 Red. masses -- 8.9713 2.2865 6.7502 Frc consts -- 1.3414 0.0249 0.2717 IR Inten -- 1.3365 0.0000 0.2679 Atom AN X Y Z X Y Z X Y Z 1 6 0.42 -0.03 0.01 0.01 0.04 0.16 0.34 0.01 -0.01 2 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.16 0.00 0.02 3 6 -0.42 -0.03 -0.01 -0.01 0.04 -0.16 0.34 -0.01 -0.01 4 6 0.42 -0.03 -0.01 -0.01 -0.04 0.16 -0.34 -0.01 -0.01 5 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.16 0.00 0.02 6 6 -0.42 -0.03 0.01 0.01 -0.04 -0.16 -0.34 0.01 -0.01 7 1 0.22 0.01 0.02 -0.04 -0.04 0.33 0.28 0.02 -0.01 8 1 0.00 0.00 0.00 0.00 -0.19 0.00 0.21 0.00 0.01 9 1 0.00 0.00 0.00 0.00 0.19 0.00 -0.21 0.00 0.01 10 1 0.14 -0.03 0.03 0.11 -0.22 -0.18 -0.13 -0.02 -0.01 11 1 -0.22 0.01 0.02 -0.04 0.04 -0.33 -0.28 0.02 -0.01 12 1 -0.14 -0.03 0.03 0.11 0.22 0.18 0.13 -0.02 -0.01 13 1 -0.22 0.01 -0.02 0.04 -0.04 -0.33 0.28 -0.02 -0.01 14 1 0.13 -0.03 -0.03 -0.11 0.22 -0.18 0.13 0.02 -0.01 15 1 -0.13 -0.03 -0.03 -0.11 -0.22 0.18 -0.13 0.02 -0.01 16 1 0.22 0.01 -0.02 0.04 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 331.4047 380.8204 403.5569 Red. masses -- 4.3804 2.0407 2.0688 Frc consts -- 0.2835 0.1744 0.1985 IR Inten -- 0.0013 4.2252 0.2524 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.16 -0.05 -0.07 0.00 0.08 -0.05 0.03 0.04 2 6 0.00 0.13 0.00 0.15 0.00 0.00 0.17 0.00 -0.10 3 6 -0.20 0.16 0.04 -0.08 0.00 0.08 -0.05 -0.03 0.04 4 6 -0.20 -0.16 -0.04 -0.08 0.00 -0.08 0.05 -0.03 0.04 5 6 0.00 -0.13 0.00 0.15 0.00 0.00 -0.17 0.00 -0.10 6 6 0.20 -0.16 0.05 -0.07 0.00 -0.08 0.05 0.03 0.04 7 1 0.25 0.15 -0.04 -0.01 0.00 0.06 0.07 -0.02 0.08 8 1 -0.01 0.16 0.00 0.53 0.00 -0.07 0.52 0.00 -0.16 9 1 -0.01 -0.16 0.00 0.53 0.00 0.07 -0.52 0.00 -0.16 10 1 0.22 -0.16 0.05 -0.27 -0.02 -0.09 0.20 0.14 0.06 11 1 0.25 -0.15 0.04 -0.01 0.00 -0.06 -0.07 -0.02 0.08 12 1 0.22 0.16 -0.05 -0.27 0.02 0.09 -0.20 0.14 0.06 13 1 -0.25 0.15 0.04 -0.01 0.00 0.06 0.07 0.02 0.08 14 1 -0.21 0.16 0.04 -0.27 -0.02 0.09 -0.20 -0.14 0.06 15 1 -0.21 -0.16 -0.04 -0.27 0.02 -0.09 0.20 -0.14 0.06 16 1 -0.25 -0.15 -0.04 -0.01 0.00 -0.06 -0.07 0.02 0.08 7 8 9 A A A Frequencies -- 415.9781 444.8830 751.5127 Red. masses -- 1.7328 1.8165 1.3836 Frc consts -- 0.1767 0.2118 0.4604 IR Inten -- 3.1402 0.1638 0.1138 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 0.03 0.03 0.09 0.03 0.00 0.03 0.01 2 6 -0.02 0.00 -0.12 -0.09 0.00 -0.10 -0.12 0.00 0.00 3 6 0.01 -0.09 0.03 0.03 -0.09 0.03 0.00 -0.03 0.01 4 6 0.01 0.09 -0.03 -0.03 -0.09 0.03 0.00 -0.03 0.01 5 6 -0.02 0.00 0.12 0.09 0.00 -0.10 0.12 0.00 0.00 6 6 0.01 -0.09 -0.03 -0.03 0.09 0.03 0.00 0.03 0.01 7 1 -0.02 -0.04 0.28 0.00 -0.04 0.26 0.39 0.02 -0.12 8 1 -0.08 0.00 -0.11 -0.23 0.00 -0.07 0.21 0.00 -0.06 9 1 -0.08 0.00 0.11 0.23 0.00 -0.07 -0.21 0.00 -0.06 10 1 0.07 -0.37 -0.06 -0.09 0.35 0.05 0.22 -0.07 0.01 11 1 -0.02 0.04 -0.28 0.00 -0.04 0.26 -0.39 0.02 -0.12 12 1 0.07 0.37 0.06 0.09 0.35 0.05 -0.22 -0.07 0.01 13 1 -0.02 0.04 0.28 0.00 0.04 0.26 0.39 -0.02 -0.12 14 1 0.07 -0.37 0.06 0.09 -0.35 0.05 -0.21 0.06 0.01 15 1 0.07 0.37 -0.06 -0.09 -0.35 0.05 0.21 0.06 0.01 16 1 -0.02 -0.04 -0.28 0.00 0.04 0.26 -0.39 -0.02 -0.12 10 11 12 A A A Frequencies -- 776.0480 785.2162 842.2057 Red. masses -- 1.4131 1.0951 1.0926 Frc consts -- 0.5014 0.3978 0.4566 IR Inten -- 37.0608 1.2918 15.0697 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.02 0.01 0.04 0.00 -0.02 0.02 2 6 0.12 0.00 -0.01 0.00 0.01 0.00 0.00 0.05 0.00 3 6 -0.03 0.03 -0.02 0.02 0.01 -0.04 0.00 -0.03 -0.02 4 6 -0.03 -0.03 0.02 -0.02 0.01 -0.04 0.00 -0.03 -0.02 5 6 0.12 0.00 0.01 0.00 0.01 0.00 0.00 0.05 0.00 6 6 -0.03 0.03 0.02 0.02 0.01 0.04 0.00 -0.02 0.02 7 1 -0.41 0.01 0.06 0.28 0.06 -0.18 -0.39 0.05 0.02 8 1 -0.30 0.00 0.07 0.00 -0.04 0.00 0.00 0.05 0.00 9 1 -0.30 0.00 -0.07 0.00 -0.04 0.00 0.00 0.05 0.00 10 1 0.15 -0.02 0.02 0.32 -0.16 0.03 0.30 -0.06 0.02 11 1 -0.41 -0.01 -0.06 -0.28 0.06 -0.18 0.39 0.05 0.02 12 1 0.15 0.02 -0.02 -0.32 -0.16 0.03 -0.30 -0.06 0.02 13 1 -0.41 -0.01 0.06 -0.28 0.06 0.18 0.39 0.05 -0.02 14 1 0.14 -0.02 -0.02 0.33 -0.16 -0.03 0.29 -0.06 -0.02 15 1 0.14 0.02 0.02 -0.33 -0.16 -0.03 -0.29 -0.06 -0.02 16 1 -0.41 0.01 -0.06 0.28 0.06 0.18 -0.39 0.05 -0.02 13 14 15 A A A Frequencies -- 857.2511 974.3444 991.6170 Red. masses -- 1.1375 1.1029 1.2389 Frc consts -- 0.4925 0.6169 0.7177 IR Inten -- 0.0017 0.0006 3.5906 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.05 0.01 0.02 0.04 -0.05 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.00 3 6 -0.01 -0.02 0.05 -0.01 0.02 -0.04 -0.05 -0.02 0.00 4 6 -0.01 0.02 -0.05 -0.01 -0.02 0.04 0.05 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 0.00 6 6 0.01 0.02 0.05 0.01 -0.02 -0.04 0.05 0.02 0.01 7 1 -0.32 -0.05 0.13 -0.16 0.18 -0.19 0.34 -0.01 -0.07 8 1 0.00 0.08 0.00 0.00 -0.23 0.00 -0.23 0.00 0.06 9 1 0.00 -0.08 0.00 0.00 0.23 0.00 0.23 0.00 0.06 10 1 0.32 -0.11 0.04 0.17 0.31 -0.01 -0.31 -0.02 -0.01 11 1 -0.32 0.05 -0.13 -0.16 -0.18 0.19 -0.34 -0.01 -0.07 12 1 0.32 0.11 -0.04 0.17 -0.31 0.01 0.31 -0.02 -0.01 13 1 0.33 -0.05 -0.14 0.16 0.18 0.19 0.34 0.02 -0.06 14 1 -0.32 0.11 0.05 -0.17 -0.31 -0.01 0.31 0.01 -0.01 15 1 -0.32 -0.11 -0.05 -0.17 0.31 0.01 -0.31 0.01 -0.01 16 1 0.33 0.05 0.14 0.16 -0.18 -0.19 -0.34 0.02 -0.06 16 17 18 A A A Frequencies -- 1002.0884 1029.1183 1030.3273 Red. masses -- 1.0976 1.3059 1.3612 Frc consts -- 0.6494 0.8149 0.8514 IR Inten -- 0.3028 1.0181 1.7708 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 0.10 0.02 -0.01 0.01 0.04 -0.01 2 6 0.00 0.00 0.00 -0.03 -0.01 0.02 -0.04 0.01 0.03 3 6 -0.01 0.02 -0.04 -0.02 -0.03 -0.01 0.10 -0.03 -0.01 4 6 0.01 0.02 -0.04 -0.02 0.03 0.01 0.10 0.03 0.01 5 6 0.00 0.00 0.00 -0.03 0.01 -0.02 -0.04 -0.01 -0.03 6 6 -0.01 0.02 0.04 0.10 -0.02 0.01 0.01 -0.04 0.01 7 1 -0.13 0.17 -0.18 -0.47 0.13 0.01 -0.07 0.09 -0.06 8 1 0.00 -0.26 0.00 0.09 -0.01 0.00 0.12 0.01 0.00 9 1 0.00 -0.26 0.00 0.09 0.01 0.00 0.12 -0.01 0.00 10 1 -0.22 -0.29 0.01 -0.46 -0.01 -0.01 -0.01 0.01 0.01 11 1 0.13 0.17 -0.18 -0.47 -0.13 -0.01 -0.07 -0.09 0.06 12 1 0.22 -0.29 0.01 -0.46 0.01 0.01 -0.01 -0.01 -0.01 13 1 0.13 0.17 0.18 0.08 -0.04 -0.05 -0.47 -0.16 -0.01 14 1 -0.23 -0.28 -0.01 0.13 0.01 -0.01 -0.45 0.00 0.01 15 1 0.23 -0.28 -0.01 0.13 -0.01 0.01 -0.45 0.00 -0.01 16 1 -0.13 0.17 0.18 0.08 0.04 0.05 -0.47 0.16 0.01 19 20 21 A A A Frequencies -- 1047.1657 1049.4392 1082.2926 Red. masses -- 1.4590 1.3312 1.4427 Frc consts -- 0.9426 0.8638 0.9957 IR Inten -- 0.1509 52.2213 8.5451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.01 0.01 -0.07 -0.03 0.04 -0.09 0.00 2 6 -0.06 0.00 0.00 -0.07 0.00 0.01 0.00 0.00 -0.01 3 6 -0.01 0.09 -0.01 0.01 0.07 -0.03 0.04 0.09 0.00 4 6 0.01 0.09 -0.01 0.01 -0.07 0.03 0.04 -0.09 0.00 5 6 0.06 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 0.01 6 6 0.01 -0.09 -0.01 0.01 0.07 0.03 0.04 0.09 0.00 7 1 0.09 -0.24 0.21 -0.16 -0.14 0.17 0.05 -0.21 0.19 8 1 0.37 0.00 -0.08 0.49 0.00 -0.10 -0.27 0.00 0.03 9 1 -0.37 0.00 -0.08 0.49 0.00 0.10 -0.27 0.00 -0.03 10 1 -0.23 0.08 0.00 0.20 -0.06 0.02 -0.33 -0.09 -0.03 11 1 -0.09 -0.24 0.21 -0.16 0.14 -0.17 0.05 0.21 -0.19 12 1 0.23 0.08 0.00 0.20 0.06 -0.02 -0.34 0.09 0.03 13 1 0.09 0.24 0.21 -0.16 0.14 0.17 0.04 0.21 0.19 14 1 0.23 -0.08 0.00 0.20 -0.06 -0.02 -0.34 -0.10 0.03 15 1 -0.23 -0.08 0.00 0.20 0.06 0.02 -0.34 0.10 -0.03 16 1 -0.09 0.24 0.21 -0.16 -0.14 -0.17 0.04 -0.21 -0.19 22 23 24 A A A Frequencies -- 1085.5566 1300.2379 1308.2351 Red. masses -- 1.3654 2.2225 2.0599 Frc consts -- 0.9480 2.2138 2.0772 IR Inten -- 0.1000 0.8733 0.2898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.01 -0.03 0.03 -0.09 -0.02 0.02 -0.08 2 6 -0.04 0.00 0.05 0.05 0.00 0.18 0.04 0.02 0.17 3 6 -0.01 -0.08 -0.01 -0.03 -0.03 -0.10 -0.02 -0.03 -0.10 4 6 0.01 -0.08 -0.01 -0.03 0.03 0.10 0.02 -0.03 -0.10 5 6 0.04 0.00 0.05 0.05 0.00 -0.18 -0.04 0.02 0.17 6 6 0.01 0.08 -0.01 -0.03 -0.03 0.09 0.02 0.02 -0.08 7 1 -0.14 0.17 -0.11 0.11 -0.03 0.01 0.09 -0.06 0.04 8 1 0.44 0.00 -0.04 0.06 0.01 0.18 0.04 0.10 0.18 9 1 -0.44 0.00 -0.04 0.06 -0.01 -0.18 -0.04 0.10 0.18 10 1 -0.28 -0.04 -0.03 -0.05 -0.43 0.07 0.12 0.37 -0.05 11 1 0.14 0.17 -0.11 0.11 0.03 -0.01 -0.09 -0.06 0.04 12 1 0.28 -0.04 -0.03 -0.05 0.43 -0.07 -0.12 0.37 -0.05 13 1 -0.14 -0.17 -0.11 0.11 0.03 0.01 0.07 0.03 0.02 14 1 0.28 0.04 -0.03 -0.05 -0.43 -0.07 -0.18 -0.44 -0.07 15 1 -0.28 0.04 -0.03 -0.05 0.43 0.07 0.18 -0.44 -0.07 16 1 0.14 -0.17 -0.11 0.11 -0.03 -0.01 -0.07 0.03 0.02 25 26 27 A A A Frequencies -- 1310.7264 1333.1571 1474.5937 Red. masses -- 1.4012 1.2551 1.3225 Frc consts -- 1.4183 1.3143 1.6943 IR Inten -- 0.3207 0.0000 6.9237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.06 0.02 -0.04 0.05 -0.01 -0.01 -0.03 2 6 0.00 0.09 -0.02 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.01 -0.04 -0.04 -0.02 -0.03 -0.05 0.01 -0.01 0.03 4 6 -0.01 -0.04 -0.04 -0.02 0.03 0.05 -0.01 -0.01 0.03 5 6 0.00 0.09 -0.02 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.01 -0.05 0.06 0.02 0.04 -0.05 0.01 -0.01 -0.03 7 1 0.05 -0.06 0.05 -0.01 -0.04 0.05 0.06 -0.20 0.27 8 1 0.00 0.57 -0.02 0.00 0.64 0.00 0.00 -0.40 0.00 9 1 0.00 0.57 -0.02 0.00 -0.64 0.00 0.00 -0.40 0.00 10 1 -0.18 -0.25 0.05 0.03 0.19 -0.05 0.01 -0.21 -0.03 11 1 -0.05 -0.06 0.05 -0.01 0.04 -0.05 -0.06 -0.20 0.27 12 1 0.18 -0.25 0.05 0.03 -0.19 0.05 -0.01 -0.21 -0.03 13 1 -0.07 -0.07 -0.06 0.01 -0.04 -0.05 -0.06 -0.20 -0.27 14 1 -0.14 -0.14 -0.04 -0.03 -0.18 -0.05 0.01 -0.20 0.03 15 1 0.14 -0.14 -0.04 -0.03 0.18 0.05 -0.01 -0.20 0.03 16 1 0.07 -0.07 -0.06 0.01 0.04 0.05 0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1484.0544 1551.8509 1565.2769 Red. masses -- 1.1800 1.3075 1.2705 Frc consts -- 1.5313 1.8552 1.8340 IR Inten -- 0.0001 0.0519 7.0886 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 -0.07 0.04 0.01 -0.06 0.04 2 6 0.00 -0.08 0.00 -0.02 0.00 -0.03 -0.02 0.00 -0.03 3 6 0.00 -0.01 -0.02 0.01 0.07 0.04 0.01 0.06 0.04 4 6 0.00 0.01 0.02 0.01 -0.07 -0.04 -0.01 0.06 0.04 5 6 0.00 0.08 0.00 -0.02 0.00 0.03 0.02 0.00 -0.03 6 6 0.00 0.01 -0.02 0.01 0.07 -0.04 -0.01 -0.06 0.04 7 1 -0.03 0.20 -0.31 -0.03 0.16 -0.33 -0.02 0.16 -0.33 8 1 0.00 0.25 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 9 1 0.00 -0.25 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 10 1 0.04 -0.28 -0.03 0.04 -0.31 -0.06 -0.06 0.31 0.06 11 1 -0.03 -0.20 0.31 -0.03 -0.16 0.33 0.02 0.16 -0.33 12 1 0.04 0.28 0.03 0.04 0.31 0.06 0.06 0.31 0.06 13 1 0.03 0.20 0.31 -0.03 -0.16 -0.33 -0.02 -0.16 -0.34 14 1 -0.04 0.28 -0.03 0.04 -0.32 0.07 0.06 -0.32 0.06 15 1 -0.04 -0.28 0.03 0.04 0.32 -0.07 -0.06 -0.32 0.06 16 1 0.03 -0.20 -0.31 -0.03 0.16 0.33 0.02 -0.16 -0.34 31 32 33 A A A Frequencies -- 1579.7709 1640.6939 3141.1410 Red. masses -- 1.8638 3.5186 1.0824 Frc consts -- 2.7405 5.5805 6.2922 IR Inten -- 0.0394 0.0001 7.7478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 4 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 7 1 0.04 0.06 -0.26 -0.01 0.02 0.19 0.03 0.12 0.07 8 1 0.00 -0.27 0.00 0.00 0.36 0.00 -0.12 0.00 -0.66 9 1 0.00 -0.27 0.00 0.00 -0.36 0.00 -0.12 0.00 0.66 10 1 -0.09 0.34 0.06 -0.02 0.29 0.09 0.00 0.00 0.05 11 1 -0.04 0.06 -0.26 -0.01 -0.02 -0.19 0.03 -0.12 -0.07 12 1 0.09 0.34 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.05 13 1 -0.05 0.05 0.25 0.01 0.02 -0.19 0.03 -0.12 0.07 14 1 -0.09 0.33 -0.06 0.02 -0.28 0.09 0.00 0.00 -0.05 15 1 0.09 0.33 -0.06 0.02 0.28 -0.09 0.00 0.00 0.05 16 1 0.05 0.05 0.25 0.01 -0.02 0.19 0.03 0.12 -0.07 34 35 36 A A A Frequencies -- 3144.6202 3152.1275 3155.8064 Red. masses -- 1.0843 1.0588 1.0636 Frc consts -- 6.3171 6.1985 6.2407 IR Inten -- 35.3240 0.0426 14.3884 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 -0.01 0.00 -0.06 0.00 0.01 0.00 0.00 0.00 -0.02 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.02 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.02 -0.02 5 6 0.01 0.00 -0.06 0.00 -0.01 0.00 0.00 0.00 0.02 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 -0.02 -0.11 -0.06 0.05 0.25 0.15 0.05 0.25 0.15 8 1 0.13 0.00 0.67 0.00 0.00 -0.01 0.03 0.00 0.17 9 1 -0.13 0.00 0.67 0.00 0.00 0.01 0.03 0.00 -0.17 10 1 0.00 0.00 0.03 -0.01 -0.02 0.37 -0.01 -0.03 0.41 11 1 0.02 -0.11 -0.06 0.05 -0.25 -0.15 0.05 -0.25 -0.15 12 1 0.00 0.00 0.03 -0.01 0.02 -0.37 -0.01 0.03 -0.41 13 1 -0.02 0.11 -0.06 -0.06 0.27 -0.17 0.05 -0.23 0.14 14 1 0.00 0.00 0.03 0.01 0.02 0.41 -0.01 -0.02 -0.37 15 1 0.00 0.00 0.03 0.01 -0.02 -0.41 -0.01 0.02 0.37 16 1 0.02 0.11 -0.06 -0.06 -0.27 0.17 0.05 0.23 -0.14 37 38 39 A A A Frequencies -- 3161.2322 3166.9110 3238.4753 Red. masses -- 1.0556 1.0612 1.1153 Frc consts -- 6.2151 6.2706 6.8913 IR Inten -- 30.1681 5.4887 0.0099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.02 0.00 -0.03 0.02 -0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.03 0.02 0.00 0.03 0.02 0.01 -0.03 0.04 4 6 0.00 0.03 0.02 0.00 0.03 0.02 0.01 0.03 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.00 0.03 -0.02 0.00 -0.03 0.02 -0.01 0.02 0.04 7 1 -0.06 -0.27 -0.17 0.06 0.28 0.17 0.07 0.31 0.17 8 1 0.00 0.00 0.00 0.03 0.00 0.13 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 -0.03 0.00 0.13 0.00 0.00 0.01 10 1 -0.01 -0.02 0.36 0.01 0.02 -0.38 0.01 0.02 -0.28 11 1 0.06 -0.27 -0.17 -0.06 0.28 0.17 0.07 -0.31 -0.17 12 1 0.01 -0.02 0.36 -0.01 0.02 -0.38 0.01 -0.02 0.28 13 1 0.06 -0.29 0.17 0.06 -0.26 0.16 -0.08 0.36 -0.20 14 1 -0.01 -0.02 -0.38 -0.01 -0.02 -0.36 -0.01 -0.03 -0.33 15 1 0.01 -0.02 -0.38 0.01 -0.02 -0.36 -0.01 0.03 0.33 16 1 -0.06 -0.29 0.17 -0.06 -0.26 0.16 -0.08 -0.36 0.20 40 41 42 A A A Frequencies -- 3241.0049 3250.0492 3255.5487 Red. masses -- 1.1148 1.1138 1.1136 Frc consts -- 6.8993 6.9314 6.9541 IR Inten -- 1.6799 16.2833 55.5181 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.03 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 0.02 -0.04 0.01 -0.03 0.04 0.01 -0.02 0.04 4 6 -0.01 -0.02 0.04 -0.01 -0.03 0.04 -0.01 -0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.03 0.04 7 1 0.07 0.36 0.20 0.07 0.31 0.17 -0.07 -0.32 -0.18 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.11 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.11 10 1 0.01 0.03 -0.32 -0.01 -0.03 0.32 0.01 0.03 -0.34 11 1 0.07 -0.36 -0.20 -0.07 0.31 0.17 0.07 -0.32 -0.18 12 1 0.01 -0.03 0.32 0.01 -0.03 0.32 -0.01 0.03 -0.34 13 1 0.06 -0.31 0.17 -0.07 0.33 -0.18 -0.06 0.30 -0.17 14 1 0.01 0.03 0.28 -0.01 -0.03 -0.34 -0.01 -0.03 -0.32 15 1 0.01 -0.03 -0.28 0.01 -0.03 -0.34 0.01 -0.03 -0.32 16 1 0.06 0.31 -0.17 0.07 0.33 -0.18 0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 409.44164 517.22564 805.07000 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 -0.00003 Z 0.00001 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21154 0.16746 0.10759 Rotational constants (GHZ): 4.40781 3.48927 2.24172 1 imaginary frequencies ignored. Zero-point vibrational energy 371642.4 (Joules/Mol) 88.82468 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.76 376.05 476.82 547.91 580.63 (Kelvin) 598.50 640.09 1081.26 1116.56 1129.75 1211.74 1233.39 1401.86 1426.71 1441.78 1480.67 1482.41 1506.64 1509.91 1557.18 1561.87 1870.75 1882.26 1885.84 1918.11 2121.61 2135.22 2232.76 2252.08 2272.94 2360.59 4519.40 4524.40 4535.20 4540.50 4548.30 4556.47 4659.44 4663.08 4676.09 4684.00 Zero-point correction= 0.141551 (Hartree/Particle) Thermal correction to Energy= 0.147856 Thermal correction to Enthalpy= 0.148800 Thermal correction to Gibbs Free Energy= 0.112130 Sum of electronic and zero-point Energies= -234.351364 Sum of electronic and thermal Energies= -234.345059 Sum of electronic and thermal Enthalpies= -234.344115 Sum of electronic and thermal Free Energies= -234.380786 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.781 24.317 77.180 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.636 Vibrational 91.004 18.355 11.415 Vibration 1 0.614 1.917 2.859 Vibration 2 0.669 1.743 1.653 Vibration 3 0.714 1.613 1.253 Vibration 4 0.751 1.511 1.036 Vibration 5 0.769 1.462 0.950 Vibration 6 0.779 1.436 0.906 Vibration 7 0.804 1.372 0.811 Q Log10(Q) Ln(Q) Total Bot 0.265502D-51 -51.575932 -118.757971 Total V=0 0.341139D+14 13.532931 31.160726 Vib (Bot) 0.614571D-64 -64.211428 -147.852277 Vib (Bot) 1 0.149602D+01 0.174939 0.402811 Vib (Bot) 2 0.742640D+00 -0.129222 -0.297544 Vib (Bot) 3 0.563313D+00 -0.249250 -0.573919 Vib (Bot) 4 0.474507D+00 -0.323758 -0.745479 Vib (Bot) 5 0.440511D+00 -0.356044 -0.819821 Vib (Bot) 6 0.423406D+00 -0.373243 -0.859424 Vib (Bot) 7 0.387062D+00 -0.412219 -0.949170 Vib (V=0) 0.789650D+01 0.897435 2.066420 Vib (V=0) 1 0.207737D+01 0.317513 0.731102 Vib (V=0) 2 0.139527D+01 0.144659 0.333090 Vib (V=0) 3 0.125321D+01 0.098023 0.225706 Vib (V=0) 4 0.118932D+01 0.075297 0.173378 Vib (V=0) 5 0.116637D+01 0.066837 0.153897 Vib (V=0) 6 0.115519D+01 0.062653 0.144264 Vib (V=0) 7 0.113231D+01 0.053966 0.124261 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.147808D+06 5.169699 11.903672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169019 0.000001599 0.000023078 2 6 -0.000000457 0.000098749 -0.000005803 3 6 0.000272744 -0.000104086 -0.000028871 4 6 -0.000272993 -0.000104032 -0.000028493 5 6 0.000000384 0.000099169 -0.000006028 6 6 0.000169547 0.000001675 0.000022727 7 1 -0.000045462 -0.000023985 0.000006399 8 1 -0.000012105 -0.000001594 -0.000000328 9 1 0.000011990 -0.000001617 -0.000000301 10 1 -0.000036374 -0.000017793 -0.000003828 11 1 0.000045430 -0.000023872 0.000006200 12 1 0.000036253 -0.000017619 -0.000003819 13 1 -0.000044152 0.000023647 0.000011767 14 1 -0.000022632 0.000023144 -0.000002431 15 1 0.000022595 0.000022792 -0.000002367 16 1 0.000044251 0.000023825 0.000012099 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272993 RMS 0.000074525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070342 RMS 0.000017731 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01347 0.00199 0.00363 0.00505 0.00605 Eigenvalues --- 0.01091 0.01108 0.01217 0.01346 0.01351 Eigenvalues --- 0.01365 0.01531 0.01544 0.01592 0.02056 Eigenvalues --- 0.02389 0.03211 0.04356 0.05884 0.06207 Eigenvalues --- 0.07845 0.07994 0.08407 0.09107 0.09143 Eigenvalues --- 0.09714 0.09784 0.09935 0.27088 0.27383 Eigenvalues --- 0.27694 0.27821 0.28352 0.28494 0.30743 Eigenvalues --- 0.31496 0.34710 0.35047 0.36817 0.37005 Eigenvalues --- 0.38929 0.51406 Eigenvalue 1 is -1.35D-02 should be greater than 0.000000 Eigenvector: R10 R2 R16 R14 R5 1 -0.34044 0.33795 -0.24442 -0.24442 0.24338 R22 R13 R17 R25 R4 1 0.24337 -0.13915 -0.13914 0.13799 0.13798 Angle between quadratic step and forces= 37.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054407 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63571 -0.00005 0.00000 -0.00090 -0.00090 2.63480 R2 4.26568 0.00004 0.00000 0.00280 0.00280 4.26848 R3 2.05235 -0.00002 0.00000 -0.00012 -0.00012 2.05223 R4 4.71565 0.00001 0.00000 -0.00025 -0.00025 4.71540 R5 5.07541 0.00004 0.00000 0.00333 0.00333 5.07875 R6 2.05312 0.00000 0.00000 -0.00008 -0.00008 2.05304 R7 2.63695 0.00007 0.00000 0.00108 0.00108 2.63802 R8 5.41212 0.00000 0.00000 0.00036 0.00036 5.41248 R9 2.06080 0.00000 0.00000 0.00001 0.00001 2.06081 R10 4.25760 -0.00007 0.00000 -0.00509 -0.00509 4.25250 R11 2.05238 0.00000 0.00000 0.00011 0.00011 2.05249 R12 2.05319 0.00001 0.00000 0.00008 0.00008 2.05328 R13 4.71163 -0.00003 0.00000 -0.00274 -0.00274 4.70888 R14 5.06902 -0.00002 0.00000 -0.00176 -0.00176 5.06725 R15 2.63694 0.00007 0.00000 0.00108 0.00108 2.63802 R16 5.06904 -0.00002 0.00000 -0.00179 -0.00179 5.06725 R17 4.71160 -0.00003 0.00000 -0.00272 -0.00272 4.70888 R18 2.05319 0.00001 0.00000 0.00008 0.00008 2.05328 R19 2.05238 0.00000 0.00000 0.00011 0.00011 2.05249 R20 2.63571 -0.00005 0.00000 -0.00091 -0.00091 2.63480 R21 2.06080 0.00000 0.00000 0.00001 0.00001 2.06081 R22 5.07539 0.00004 0.00000 0.00336 0.00336 5.07875 R23 2.05312 0.00000 0.00000 -0.00008 -0.00008 2.05304 R24 2.05235 -0.00002 0.00000 -0.00012 -0.00012 2.05223 R25 4.71568 0.00001 0.00000 -0.00028 -0.00028 4.71540 A1 1.79002 0.00000 0.00000 -0.00039 -0.00039 1.78963 A2 2.09697 -0.00001 0.00000 0.00011 0.00011 2.09708 A3 1.99268 -0.00001 0.00000 -0.00045 -0.00045 1.99223 A4 2.00371 -0.00001 0.00000 -0.00045 -0.00045 2.00326 A5 2.08625 0.00000 0.00000 0.00024 0.00024 2.08649 A6 1.93306 0.00001 0.00000 0.00048 0.00048 1.93354 A7 1.35526 0.00002 0.00000 0.00085 0.00085 1.35612 A8 2.00440 0.00002 0.00000 0.00027 0.00027 2.00467 A9 0.71868 0.00000 0.00000 -0.00028 -0.00028 0.71840 A10 1.11044 -0.00001 0.00000 -0.00149 -0.00149 1.10895 A11 1.73153 -0.00001 0.00000 -0.00154 -0.00154 1.72999 A12 2.14448 0.00000 0.00000 0.00004 0.00004 2.14453 A13 1.35157 0.00000 0.00000 0.00039 0.00039 1.35196 A14 2.04629 0.00000 0.00000 0.00016 0.00016 2.04645 A15 1.35009 -0.00001 0.00000 -0.00096 -0.00096 1.34913 A16 2.04614 0.00000 0.00000 -0.00014 -0.00014 2.04600 A17 1.75118 0.00000 0.00000 0.00085 0.00085 1.75203 A18 1.79150 0.00001 0.00000 0.00096 0.00096 1.79246 A19 2.09637 -0.00002 0.00000 -0.00086 -0.00086 2.09551 A20 2.08563 -0.00002 0.00000 -0.00074 -0.00074 2.08489 A21 1.99413 0.00000 0.00000 0.00086 0.00086 1.99499 A22 2.00541 0.00000 0.00000 0.00094 0.00094 2.00635 A23 2.00386 0.00002 0.00000 -0.00007 -0.00007 2.00379 A24 1.93375 0.00003 0.00000 0.00170 0.00170 1.93545 A25 1.35538 0.00002 0.00000 0.00164 0.00164 1.35702 A26 1.11170 0.00001 0.00000 0.00068 0.00068 1.11239 A27 1.73323 0.00003 0.00000 0.00105 0.00105 1.73428 A28 0.71942 0.00001 0.00000 0.00035 0.00035 0.71976 A29 1.79149 0.00001 0.00000 0.00097 0.00097 1.79246 A30 2.00537 0.00000 0.00000 0.00098 0.00098 2.00635 A31 1.99417 0.00000 0.00000 0.00082 0.00082 1.99499 A32 2.08562 -0.00002 0.00000 -0.00073 -0.00073 2.08489 A33 2.09638 -0.00003 0.00000 -0.00087 -0.00087 2.09551 A34 0.71941 0.00001 0.00000 0.00035 0.00035 0.71976 A35 1.73328 0.00003 0.00000 0.00100 0.00100 1.73428 A36 1.35537 0.00002 0.00000 0.00165 0.00165 1.35702 A37 1.11172 0.00001 0.00000 0.00067 0.00067 1.11239 A38 1.93369 0.00003 0.00000 0.00176 0.00176 1.93545 A39 2.00387 0.00002 0.00000 -0.00007 -0.00007 2.00379 A40 1.35010 -0.00001 0.00000 -0.00097 -0.00097 1.34913 A41 1.35156 0.00000 0.00000 0.00040 0.00040 1.35196 A42 1.75119 0.00000 0.00000 0.00084 0.00084 1.75203 A43 2.14448 0.00000 0.00000 0.00005 0.00005 2.14453 A44 2.04614 0.00000 0.00000 -0.00015 -0.00015 2.04600 A45 2.04630 0.00000 0.00000 0.00015 0.00015 2.04645 A46 1.79003 0.00000 0.00000 -0.00040 -0.00040 1.78963 A47 2.00375 -0.00001 0.00000 -0.00049 -0.00050 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 16 17:34:55 2013.