Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557381/Gau-19926.inp" -scrdir="/scratch/webmo-13362/557381/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 19927. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, 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, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 30-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=W ater) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=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=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- C7H13(+1) methylcyclohexylium TS3-4 cis --------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 C 4 B11 3 A10 2 D9 0 H 12 B12 4 A11 3 D10 0 H 12 B13 4 A12 3 D11 0 H 12 B14 4 A13 3 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.38945 B2 1.4947 B3 1.53707 B4 1.53499 B5 1.49168 B6 1.09494 B7 1.09453 B8 1.09445 B9 1.09088 B10 1.09699 B11 1.5285 B12 1.09187 B13 1.09232 B14 1.0936 B15 1.09206 B16 1.09856 B17 1.0861 B18 1.08592 B19 1.26326 A1 122.36641 A2 113.76175 A3 110.21575 A4 122.76998 A5 108.5543 A6 105.7305 A7 109.08073 A8 109.11857 A9 107.50292 A10 110.87433 A11 110.64853 A12 111.19116 A13 110.91247 A14 109.33862 A15 105.0018 A16 118.02948 A17 118.02917 A18 56.75463 D1 15.98853 D2 -44.20781 D3 0.44509 D4 -112.79751 D5 135.15806 D6 79.00422 D7 -164.64064 D8 73.41864 D9 -168.68008 D10 -176.41293 D11 -56.44725 D12 63.7578 D13 141.65279 D14 -105.2858 D15 -174.30633 D16 177.9726 D17 83.66681 Add virtual bond connecting atoms H20 and C1 Dist= 2.39D+00. Add virtual bond connecting atoms H20 and C2 Dist= 2.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3894 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4917 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.2633 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4947 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0861 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.2656 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5371 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0921 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0986 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.535 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.097 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.5285 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5335 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0945 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.0909 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0949 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0945 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0923 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.77 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 118.0292 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 119.1555 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 102.3414 calculate D2E/DX2 analytically ! ! A5 A(19,1,20) 108.2431 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 122.3664 calculate D2E/DX2 analytically ! ! A7 A(1,2,18) 118.0295 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 119.3983 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 102.5323 calculate D2E/DX2 analytically ! ! A10 A(18,2,20) 105.825 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 113.7618 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 109.3386 calculate D2E/DX2 analytically ! ! A13 A(2,3,17) 105.0018 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 111.72 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 110.7711 calculate D2E/DX2 analytically ! ! A16 A(16,3,17) 105.7417 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 110.2158 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 107.5029 calculate D2E/DX2 analytically ! ! A19 A(3,4,12) 110.8743 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 108.1235 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 111.91 calculate D2E/DX2 analytically ! ! A22 A(11,4,12) 108.0488 calculate D2E/DX2 analytically ! ! A23 A(4,5,6) 112.5541 calculate D2E/DX2 analytically ! ! A24 A(4,5,9) 109.0131 calculate D2E/DX2 analytically ! ! A25 A(4,5,10) 110.0868 calculate D2E/DX2 analytically ! ! A26 A(6,5,9) 109.0807 calculate D2E/DX2 analytically ! ! A27 A(6,5,10) 109.1186 calculate D2E/DX2 analytically ! ! A28 A(9,5,10) 106.8182 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 113.1977 calculate D2E/DX2 analytically ! ! A30 A(1,6,7) 108.5543 calculate D2E/DX2 analytically ! ! A31 A(1,6,8) 105.7305 calculate D2E/DX2 analytically ! ! A32 A(5,6,7) 112.3849 calculate D2E/DX2 analytically ! ! A33 A(5,6,8) 111.5816 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 104.846 calculate D2E/DX2 analytically ! ! A35 A(4,12,13) 110.6485 calculate D2E/DX2 analytically ! ! A36 A(4,12,14) 111.1912 calculate D2E/DX2 analytically ! ! A37 A(4,12,15) 110.9125 calculate D2E/DX2 analytically ! ! A38 A(13,12,14) 107.958 calculate D2E/DX2 analytically ! ! A39 A(13,12,15) 107.9949 calculate D2E/DX2 analytically ! ! A40 A(14,12,15) 108.008 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.4451 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) -174.3063 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 177.9726 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,18) 3.2212 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 12.7153 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -112.7975 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,8) 135.1581 calculate D2E/DX2 analytically ! ! D8 D(19,1,6,5) -164.7856 calculate D2E/DX2 analytically ! ! D9 D(19,1,6,7) 69.7016 calculate D2E/DX2 analytically ! ! D10 D(19,1,6,8) -42.3428 calculate D2E/DX2 analytically ! ! D11 D(20,1,6,5) -45.5106 calculate D2E/DX2 analytically ! ! D12 D(20,1,6,7) -171.0233 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,8) 76.9322 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,4) 15.9885 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,16) 141.6528 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,17) -105.2858 calculate D2E/DX2 analytically ! ! D17 D(18,2,3,4) -169.3294 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,16) -43.6651 calculate D2E/DX2 analytically ! ! D19 D(18,2,3,17) 69.3963 calculate D2E/DX2 analytically ! ! D20 D(20,2,3,4) 74.1904 calculate D2E/DX2 analytically ! ! D21 D(20,2,3,16) -160.1454 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,17) -47.084 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -44.2078 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 73.4186 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,12) -168.6801 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,5) -168.5997 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,11) -50.9733 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,12) 66.928 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,5) 73.792 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,11) -168.5816 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,12) -50.6803 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 58.2578 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -62.9077 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,10) -179.7708 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,6) -58.9845 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,9) 179.85 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,10) 62.9868 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,6) -177.8675 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,9) 60.967 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,10) -55.8962 calculate D2E/DX2 analytically ! ! D41 D(3,4,12,13) -176.4129 calculate D2E/DX2 analytically ! ! D42 D(3,4,12,14) -56.4472 calculate D2E/DX2 analytically ! ! D43 D(3,4,12,15) 63.7578 calculate D2E/DX2 analytically ! ! D44 D(5,4,12,13) 60.0826 calculate D2E/DX2 analytically ! ! D45 D(5,4,12,14) -179.9517 calculate D2E/DX2 analytically ! ! D46 D(5,4,12,15) -59.7466 calculate D2E/DX2 analytically ! ! D47 D(11,4,12,13) -58.8445 calculate D2E/DX2 analytically ! ! D48 D(11,4,12,14) 61.1212 calculate D2E/DX2 analytically ! ! D49 D(11,4,12,15) -178.6738 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,1) -42.1227 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,7) 81.3068 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,8) -161.2475 calculate D2E/DX2 analytically ! ! D53 D(9,5,6,1) 79.0042 calculate D2E/DX2 analytically ! ! D54 D(9,5,6,7) -157.5663 calculate D2E/DX2 analytically ! ! D55 D(9,5,6,8) -40.1206 calculate D2E/DX2 analytically ! ! D56 D(10,5,6,1) -164.6406 calculate D2E/DX2 analytically ! ! D57 D(10,5,6,7) -41.2112 calculate D2E/DX2 analytically ! ! D58 D(10,5,6,8) 76.2345 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 120 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.389445 3 6 0 1.262488 0.000000 2.189607 4 6 0 2.509564 0.387488 1.378905 5 6 0 2.503933 -0.329706 0.021779 6 6 0 1.254240 -0.009743 -0.807397 7 1 0 1.336932 0.946584 -1.334183 8 1 0 1.093654 -0.751422 -1.596140 9 1 0 2.555269 -1.410059 0.189208 10 1 0 3.391782 -0.056395 -0.550095 11 1 0 2.460500 1.467708 1.194210 12 6 0 3.784956 0.099874 2.170718 13 1 0 4.665060 0.434587 1.617945 14 1 0 3.776279 0.614874 3.133976 15 1 0 3.892917 -0.971589 2.361156 16 1 0 1.135317 0.639315 3.065794 17 1 0 1.352915 -1.023583 2.578122 18 1 0 -0.954684 -0.087699 1.899829 19 1 0 -0.957954 -0.033911 -0.510298 20 1 0 0.116543 -1.050055 0.692551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389445 0.000000 3 C 2.527500 1.494702 0.000000 4 C 2.889539 2.539324 1.537069 0.000000 5 C 2.525641 2.872090 2.519795 1.534988 0.000000 6 C 1.491678 2.529690 2.997031 2.552165 1.533506 7 H 2.112689 3.178295 3.649474 3.008073 2.197599 8 H 2.075663 3.267175 3.863291 3.486088 2.187326 9 H 2.924631 3.155667 2.767877 2.156071 1.094455 10 H 3.436564 3.907580 3.470308 2.167114 1.090877 11 H 3.103927 2.871645 2.140143 1.096994 2.146433 12 C 4.364388 3.866039 2.524515 1.528501 2.538404 13 H 4.956753 4.690828 3.477522 2.169222 2.793270 14 H 4.945722 4.204967 2.754823 2.176361 3.492401 15 H 4.655517 4.128318 2.809371 2.173838 2.795348 16 H 3.331181 2.123162 1.092063 2.190335 3.475362 17 H 3.086230 2.071486 1.098565 2.183364 2.888113 18 H 2.128019 1.086096 2.237747 3.535276 3.943054 19 H 1.085924 2.127875 3.495855 3.971190 3.515006 20 H 1.263259 1.265645 2.158004 2.874745 2.582339 6 7 8 9 10 6 C 0.000000 7 H 1.094944 0.000000 8 H 1.094527 1.735231 0.000000 9 H 2.155640 3.059221 2.399498 0.000000 10 H 2.153477 2.417265 2.618905 1.754631 0.000000 11 H 2.764843 2.815448 3.818227 3.049681 2.496553 12 C 3.909694 4.358218 4.707125 2.778203 2.753512 13 H 4.208730 4.478129 4.948929 3.145668 2.561777 14 H 4.720726 5.101460 5.606892 3.776623 3.764416 15 H 4.234087 4.885486 4.852271 2.588226 3.092588 16 H 3.928999 4.415299 4.865133 3.806698 4.318600 17 H 3.535442 4.380405 4.191151 2.702208 3.857224 18 H 3.494925 4.096350 4.105851 4.122454 4.989476 19 H 2.232187 2.628053 2.429603 3.837425 4.349976 20 H 2.150918 3.095734 2.506399 2.516017 3.641253 11 12 13 14 15 11 H 0.000000 12 C 2.139794 0.000000 13 H 2.471230 1.091867 0.000000 14 H 2.494253 1.092322 1.766575 0.000000 15 H 3.060024 1.093598 1.768021 1.768536 0.000000 16 H 2.438272 2.848288 3.820637 2.641955 3.270456 17 H 3.057530 2.709790 3.744130 2.977618 2.549782 18 H 3.818464 4.751079 5.650997 4.939508 4.949072 19 H 4.104393 5.449857 6.030523 6.009545 5.714494 20 H 3.476338 4.118807 4.873349 4.703851 4.129334 16 17 18 19 20 16 H 0.000000 17 H 1.746541 0.000000 18 H 2.501225 2.580886 0.000000 19 H 4.198030 3.982199 2.410730 0.000000 20 H 3.086123 2.254927 1.879142 1.906289 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.902000 0.092661 -0.100752 2 6 0 -1.174449 1.273073 -0.012130 3 6 0 0.318167 1.289150 0.065157 4 6 0 0.974023 -0.038392 -0.347235 5 6 0 0.221889 -1.219480 0.281665 6 6 0 -1.258658 -1.253061 -0.116448 7 1 0 -1.415215 -1.702609 -1.102501 8 1 0 -1.846200 -1.870874 0.569913 9 1 0 0.297906 -1.151063 1.371332 10 1 0 0.691467 -2.160224 -0.009043 11 1 0 0.890890 -0.122677 -1.437822 12 6 0 2.458516 -0.048661 0.016754 13 1 0 2.934653 -0.966444 -0.334162 14 1 0 2.981892 0.796570 -0.435827 15 1 0 2.595191 0.009920 1.100194 16 1 0 0.701546 2.128093 -0.519477 17 1 0 0.546100 1.527302 1.113095 18 1 0 -1.723559 2.204761 0.088074 19 1 0 -2.985594 0.161272 -0.119384 20 1 0 -1.494011 0.574232 0.993533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4026544 2.2638547 1.6124913 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 320.0819367725 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.902000 0.092661 -0.100752 2 C 2 1.9255 1.100 -1.174449 1.273073 -0.012130 3 C 3 1.9255 1.100 0.318167 1.289150 0.065157 4 C 4 1.9255 1.100 0.974023 -0.038392 -0.347235 5 C 5 1.9255 1.100 0.221889 -1.219480 0.281665 6 C 6 1.9255 1.100 -1.258658 -1.253061 -0.116448 7 H 7 1.4430 1.100 -1.415215 -1.702609 -1.102501 8 H 8 1.4430 1.100 -1.846200 -1.870874 0.569913 9 H 9 1.4430 1.100 0.297906 -1.151063 1.371332 10 H 10 1.4430 1.100 0.691467 -2.160224 -0.009043 11 H 11 1.4430 1.100 0.890890 -0.122677 -1.437822 12 C 12 1.9255 1.100 2.458516 -0.048661 0.016754 13 H 13 1.4430 1.100 2.934653 -0.966444 -0.334162 14 H 14 1.4430 1.100 2.981892 0.796570 -0.435827 15 H 15 1.4430 1.100 2.595191 0.009920 1.100194 16 H 16 1.4430 1.100 0.701546 2.128093 -0.519477 17 H 17 1.4430 1.100 0.546100 1.527302 1.113095 18 H 18 1.4430 1.100 -1.723559 2.204761 0.088074 19 H 19 1.4430 1.100 -2.985594 0.161272 -0.119384 20 H 20 1.4430 1.100 -1.494011 0.574232 0.993533 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.40D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5721483. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 1361. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1361 1247. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 1361. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1373 173. Error on total polarization charges = 0.00951 SCF Done: E(RB3LYP) = -274.426588162 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0049 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.99099915D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=653394921. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 57 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 1.01D-01 8.86D-02. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 7.36D-03 1.21D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 8.59D-05 1.87D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 3.00D-07 6.41D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 5.76D-10 1.95D-06. 30 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 6.39D-13 7.39D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 6.63D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 318 with 63 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.28932 -10.28730 -10.21150 -10.21074 -10.19685 Alpha occ. eigenvalues -- -10.18902 -10.16696 -0.94448 -0.82828 -0.80124 Alpha occ. eigenvalues -- -0.71956 -0.67492 -0.62307 -0.57252 -0.56334 Alpha occ. eigenvalues -- -0.51035 -0.48701 -0.47221 -0.46928 -0.43917 Alpha occ. eigenvalues -- -0.42909 -0.40303 -0.39532 -0.37476 -0.35188 Alpha occ. eigenvalues -- -0.34711 -0.34397 Alpha virt. eigenvalues -- -0.09223 -0.01765 0.01226 0.01849 0.02101 Alpha virt. eigenvalues -- 0.02497 0.03815 0.04425 0.05334 0.05929 Alpha virt. eigenvalues -- 0.05995 0.07367 0.08074 0.08673 0.09312 Alpha virt. eigenvalues -- 0.09632 0.09915 0.11494 0.12886 0.13226 Alpha virt. eigenvalues -- 0.13929 0.14103 0.14223 0.15210 0.15960 Alpha virt. eigenvalues -- 0.16565 0.17086 0.17484 0.17769 0.18395 Alpha virt. eigenvalues -- 0.18997 0.20040 0.20619 0.21069 0.21388 Alpha virt. eigenvalues -- 0.22176 0.22372 0.23189 0.23682 0.24550 Alpha virt. eigenvalues -- 0.25387 0.25866 0.27545 0.28113 0.28657 Alpha virt. eigenvalues -- 0.30186 0.31199 0.33842 0.35118 0.36501 Alpha virt. eigenvalues -- 0.37348 0.40153 0.41740 0.42923 0.43516 Alpha virt. eigenvalues -- 0.46321 0.47163 0.47960 0.48789 0.50220 Alpha virt. eigenvalues -- 0.51678 0.53131 0.53528 0.54164 0.55163 Alpha virt. eigenvalues -- 0.56515 0.56850 0.58516 0.60236 0.60652 Alpha virt. eigenvalues -- 0.61857 0.62460 0.63340 0.63586 0.65222 Alpha virt. eigenvalues -- 0.67444 0.68143 0.68306 0.69258 0.69513 Alpha virt. eigenvalues -- 0.72510 0.73217 0.73573 0.74672 0.75829 Alpha virt. eigenvalues -- 0.76713 0.78434 0.82250 0.83392 0.84996 Alpha virt. eigenvalues -- 0.87618 0.91033 0.91416 0.95700 0.96956 Alpha virt. eigenvalues -- 0.98502 1.00672 1.04288 1.05354 1.06641 Alpha virt. eigenvalues -- 1.09889 1.12816 1.14099 1.15419 1.17585 Alpha virt. eigenvalues -- 1.20415 1.23491 1.24207 1.24519 1.25707 Alpha virt. eigenvalues -- 1.26340 1.27465 1.28862 1.31010 1.31585 Alpha virt. eigenvalues -- 1.35205 1.38448 1.41077 1.42554 1.44901 Alpha virt. eigenvalues -- 1.45259 1.46760 1.47780 1.53335 1.55696 Alpha virt. eigenvalues -- 1.59645 1.64648 1.69565 1.72016 1.77147 Alpha virt. eigenvalues -- 1.78567 1.79597 1.87535 1.89626 1.91231 Alpha virt. eigenvalues -- 1.91788 1.94181 1.97737 1.99686 2.04257 Alpha virt. eigenvalues -- 2.04974 2.08537 2.10668 2.12085 2.18443 Alpha virt. eigenvalues -- 2.19632 2.21544 2.23718 2.25046 2.27929 Alpha virt. eigenvalues -- 2.30402 2.31781 2.34782 2.35819 2.38372 Alpha virt. eigenvalues -- 2.38718 2.41147 2.42163 2.43693 2.44842 Alpha virt. eigenvalues -- 2.48306 2.50934 2.57921 2.64162 2.64739 Alpha virt. eigenvalues -- 2.66237 2.68521 2.70100 2.72997 2.74707 Alpha virt. eigenvalues -- 2.75233 2.77953 2.81839 2.82878 2.84768 Alpha virt. eigenvalues -- 2.85595 2.92096 2.96621 2.98106 3.01690 Alpha virt. eigenvalues -- 3.04202 3.10070 3.17142 3.18569 3.24283 Alpha virt. eigenvalues -- 3.26570 3.27413 3.32426 3.32788 3.33809 Alpha virt. eigenvalues -- 3.36027 3.38220 3.40238 3.41661 3.42779 Alpha virt. eigenvalues -- 3.44633 3.47689 3.48995 3.50791 3.52349 Alpha virt. eigenvalues -- 3.53449 3.55041 3.56578 3.60066 3.60825 Alpha virt. eigenvalues -- 3.62062 3.63664 3.66913 3.67185 3.69632 Alpha virt. eigenvalues -- 3.71597 3.73940 3.75678 3.76492 3.82759 Alpha virt. eigenvalues -- 3.87238 3.89375 3.95780 3.98046 4.01842 Alpha virt. eigenvalues -- 4.14420 4.19246 4.21279 4.24532 4.26043 Alpha virt. eigenvalues -- 4.28412 4.37113 4.38366 4.41143 4.53224 Alpha virt. eigenvalues -- 4.54862 4.58653 4.87378 23.77881 23.84645 Alpha virt. eigenvalues -- 23.89767 23.94292 23.98531 24.07735 24.10103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.943014 0.422048 -0.028167 -0.092873 0.132632 0.071349 2 C 0.422048 5.069941 0.031362 0.078428 -0.046510 0.099539 3 C -0.028167 0.031362 5.599396 0.109435 -0.091309 -0.025349 4 C -0.092873 0.078428 0.109435 5.026408 0.090856 0.089574 5 C 0.132632 -0.046510 -0.091309 0.090856 5.545639 -0.195394 6 C 0.071349 0.099539 -0.025349 0.089574 -0.195394 5.819704 7 H -0.060239 -0.003130 0.007790 -0.000455 -0.059330 0.451578 8 H -0.042019 0.005700 0.002728 0.003603 -0.040079 0.425905 9 H 0.004272 -0.012284 0.000303 -0.070476 0.485598 -0.079671 10 H 0.015737 -0.002317 0.014862 -0.047561 0.425572 -0.030068 11 H 0.004145 -0.011972 -0.049668 0.449670 -0.034284 -0.017483 12 C 0.019491 -0.082021 0.003680 0.083737 0.076457 -0.132145 13 H 0.000489 -0.004039 0.030596 -0.050918 -0.020987 0.001006 14 H -0.001949 0.009286 -0.025661 -0.030847 0.025583 0.001585 15 H 0.000939 -0.006589 -0.022877 0.003311 -0.029525 -0.003089 16 H 0.013927 -0.042141 0.427415 -0.038914 0.005404 -0.002792 17 H -0.016786 -0.048073 0.451754 -0.033918 -0.018559 0.016803 18 H -0.025024 0.393645 -0.015389 0.003825 -0.000089 0.002074 19 H 0.403537 -0.030751 0.002898 0.005037 0.009749 -0.033168 20 H 0.185222 0.180505 -0.038347 0.013254 0.003446 -0.058860 7 8 9 10 11 12 1 C -0.060239 -0.042019 0.004272 0.015737 0.004145 0.019491 2 C -0.003130 0.005700 -0.012284 -0.002317 -0.011972 -0.082021 3 C 0.007790 0.002728 0.000303 0.014862 -0.049668 0.003680 4 C -0.000455 0.003603 -0.070476 -0.047561 0.449670 0.083737 5 C -0.059330 -0.040079 0.485598 0.425572 -0.034284 0.076457 6 C 0.451578 0.425905 -0.079671 -0.030068 -0.017483 -0.132145 7 H 0.504791 -0.027709 0.005773 -0.007757 0.000610 0.000549 8 H -0.027709 0.517003 -0.007442 -0.001900 0.000079 -0.000613 9 H 0.005773 -0.007442 0.531940 -0.030705 0.006357 0.011473 10 H -0.007757 -0.001900 -0.030705 0.546545 -0.006536 -0.013468 11 H 0.000610 0.000079 0.006357 -0.006536 0.584338 -0.018901 12 C 0.000549 -0.000613 0.011473 -0.013468 -0.018901 5.405967 13 H 0.000015 -0.000012 -0.000121 0.004214 -0.006633 0.419359 14 H -0.000005 0.000012 -0.000333 -0.000070 -0.006564 0.396192 15 H -0.000008 0.000019 0.003366 -0.000297 0.007029 0.428272 16 H 0.000161 0.000023 0.000061 -0.000223 -0.007319 -0.007618 17 H -0.000222 0.000267 0.001067 -0.000188 0.006285 -0.006647 18 H -0.000232 -0.000138 -0.000077 0.000067 -0.000089 0.001122 19 H -0.000275 -0.003677 -0.000177 -0.000210 -0.000142 0.000529 20 H 0.004539 -0.007575 0.003853 -0.000202 -0.000144 0.000767 13 14 15 16 17 18 1 C 0.000489 -0.001949 0.000939 0.013927 -0.016786 -0.025024 2 C -0.004039 0.009286 -0.006589 -0.042141 -0.048073 0.393645 3 C 0.030596 -0.025661 -0.022877 0.427415 0.451754 -0.015389 4 C -0.050918 -0.030847 0.003311 -0.038914 -0.033918 0.003825 5 C -0.020987 0.025583 -0.029525 0.005404 -0.018559 -0.000089 6 C 0.001006 0.001585 -0.003089 -0.002792 0.016803 0.002074 7 H 0.000015 -0.000005 -0.000008 0.000161 -0.000222 -0.000232 8 H -0.000012 0.000012 0.000019 0.000023 0.000267 -0.000138 9 H -0.000121 -0.000333 0.003366 0.000061 0.001067 -0.000077 10 H 0.004214 -0.000070 -0.000297 -0.000223 -0.000188 0.000067 11 H -0.006633 -0.006564 0.007029 -0.007319 0.006285 -0.000089 12 C 0.419359 0.396192 0.428272 -0.007618 -0.006647 0.001122 13 H 0.546409 -0.023838 -0.030277 -0.000241 -0.000143 0.000014 14 H -0.023838 0.550892 -0.030547 0.003431 -0.000304 -0.000016 15 H -0.030277 -0.030547 0.537936 -0.000410 0.003719 -0.000010 16 H -0.000241 0.003431 -0.000410 0.506744 -0.025268 -0.004963 17 H -0.000143 -0.000304 0.003719 -0.025268 0.496510 0.001213 18 H 0.000014 -0.000016 -0.000010 -0.004963 0.001213 0.448910 19 H -0.000002 -0.000002 -0.000003 -0.000151 -0.000199 -0.004117 20 H -0.000006 -0.000013 -0.000047 0.002746 -0.011857 -0.007141 19 20 1 C 0.403537 0.185222 2 C -0.030751 0.180505 3 C 0.002898 -0.038347 4 C 0.005037 0.013254 5 C 0.009749 0.003446 6 C -0.033168 -0.058860 7 H -0.000275 0.004539 8 H -0.003677 -0.007575 9 H -0.000177 0.003853 10 H -0.000210 -0.000202 11 H -0.000142 -0.000144 12 C 0.000529 0.000767 13 H -0.000002 -0.000006 14 H -0.000002 -0.000013 15 H -0.000003 -0.000047 16 H -0.000151 0.002746 17 H -0.000199 -0.011857 18 H -0.004117 -0.007141 19 H 0.454429 -0.004160 20 H -0.004160 0.466511 Mulliken charges: 1 1 C 0.050256 2 C -0.000627 3 C -0.385452 4 C 0.408824 5 C -0.264871 6 C -0.401098 7 H 0.183556 8 H 0.175823 9 H 0.147223 10 H 0.134506 11 H 0.101219 12 C -0.586185 13 H 0.135116 14 H 0.133165 15 H 0.139088 16 H 0.170130 17 H 0.184545 18 H 0.206415 19 H 0.200856 20 H 0.267510 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.518622 2 C 0.205788 3 C -0.030777 4 C 0.510044 5 C 0.016858 6 C -0.041719 12 C -0.178815 APT charges: 1 1 C -0.386192 2 C -0.386945 3 C -0.877229 4 C -0.228515 5 C -0.731628 6 C -0.927787 7 H 0.450133 8 H 0.526172 9 H 0.317787 10 H 0.446271 11 H 0.309503 12 C -1.203122 13 H 0.440585 14 H 0.443819 15 H 0.326343 16 H 0.479783 17 H 0.374830 18 H 0.666335 19 H 0.704203 20 H 0.255652 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.573663 2 C 0.279390 3 C -0.022616 4 C 0.080988 5 C 0.032431 6 C 0.048518 12 C 0.007625 Electronic spatial extent (au): = 803.3068 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5310 Y= 2.0802 Z= 0.7366 Tot= 5.9549 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0091 YY= -34.1581 ZZ= -40.7206 XY= -1.9812 XZ= -1.3487 YZ= 1.0392 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6202 YY= 0.4712 ZZ= -6.0913 XY= -1.9812 XZ= -1.3487 YZ= 1.0392 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.5571 YYY= 9.3642 ZZZ= 2.0200 XYY= -9.5680 XXY= 4.8655 XXZ= 0.3514 XZZ= -3.4786 YZZ= 0.6361 YYZ= -1.4518 XYZ= -1.3317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -575.0877 YYYY= -302.6986 ZZZZ= -86.3549 XXXY= -9.6099 XXXZ= -4.4640 YYYX= -10.9034 YYYZ= 0.8245 ZZZX= -0.0650 ZZZY= 3.3523 XXYY= -144.2732 XXZZ= -120.2044 YYZZ= -68.1853 XXYZ= 1.4056 YYXZ= -3.6811 ZZXY= 2.2928 N-N= 3.200819367725D+02 E-N=-1.264181585536D+03 KE= 2.730930057299D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 107.848 6.997 113.613 1.216 1.935 97.486 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 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 0.001956232 0.009197450 -0.001897942 2 6 0.003105418 0.003695475 0.002365629 3 6 0.003550623 -0.000738565 0.001588528 4 6 0.000256878 0.001868168 0.000311236 5 6 -0.000152439 0.001978872 0.000039380 6 6 0.000682868 -0.001979702 -0.005850700 7 1 -0.001666591 0.001721920 0.002571956 8 1 0.003409292 0.000902243 -0.001099005 9 1 0.000538450 -0.000737245 -0.000208713 10 1 -0.000194850 -0.000433464 0.000034967 11 1 -0.000631902 -0.000658149 -0.000252184 12 6 -0.000157394 -0.000305284 -0.000068737 13 1 -0.000027275 0.000000544 -0.000004466 14 1 -0.000034538 -0.000003627 0.000011874 15 1 0.000090305 -0.000011764 0.000121384 16 1 -0.002228208 0.000531063 -0.000768582 17 1 0.002717421 0.001931939 0.003903039 18 1 0.000252921 0.002006008 -0.000316659 19 1 0.000446642 -0.000111011 0.000835708 20 1 -0.011913854 -0.018854872 -0.001316712 ------------------------------------------------------------------- Cartesian Forces: Max 0.018854872 RMS 0.003529451 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008562655 RMS 0.002267899 Search for a saddle point. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00211 0.00264 0.00380 0.00780 0.01278 Eigenvalues --- 0.01550 0.02714 0.02788 0.03123 0.03555 Eigenvalues --- 0.03738 0.03824 0.04029 0.04195 0.04351 Eigenvalues --- 0.04496 0.04525 0.04975 0.05394 0.06231 Eigenvalues --- 0.06935 0.07299 0.07718 0.08995 0.10003 Eigenvalues --- 0.10957 0.11137 0.11705 0.12202 0.13415 Eigenvalues --- 0.14593 0.14948 0.16181 0.19269 0.20055 Eigenvalues --- 0.24650 0.24952 0.25346 0.28953 0.29377 Eigenvalues --- 0.29861 0.32205 0.32365 0.32555 0.32713 Eigenvalues --- 0.33010 0.33244 0.33742 0.33854 0.33991 Eigenvalues --- 0.34197 0.35378 0.35476 0.40496 Eigenvectors required to have negative eigenvalues: D9 D12 D6 D19 D54 1 0.19669 0.19243 0.19182 -0.18517 -0.18091 D51 D57 D10 D18 D22 1 -0.17949 -0.17945 0.17146 -0.17120 -0.17092 RFO step: Lambda0=2.168654644D-03 Lambda=-9.16810478D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06175106 RMS(Int)= 0.00614760 Iteration 2 RMS(Cart)= 0.00579035 RMS(Int)= 0.00105510 Iteration 3 RMS(Cart)= 0.00006658 RMS(Int)= 0.00105385 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00105385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62567 0.00388 0.00000 0.00218 -0.00141 2.62426 R2 2.81886 0.00468 0.00000 -0.00087 -0.00085 2.81801 R3 2.05210 -0.00078 0.00000 -0.00044 -0.00044 2.05165 R4 2.38721 0.00776 0.00000 0.08516 0.08761 2.47482 R5 2.82458 0.00473 0.00000 0.00352 0.00405 2.82863 R6 2.05242 -0.00053 0.00000 -0.00074 -0.00074 2.05169 R7 2.39172 0.00856 0.00000 0.07818 0.08008 2.47181 R8 2.90464 -0.00027 0.00000 -0.00397 -0.00401 2.90063 R9 2.06370 -0.00004 0.00000 0.00153 0.00153 2.06523 R10 2.07599 -0.00020 0.00000 -0.00375 -0.00375 2.07224 R11 2.90071 0.00066 0.00000 -0.00208 -0.00250 2.89821 R12 2.07302 -0.00058 0.00000 -0.00063 -0.00063 2.07239 R13 2.88845 -0.00002 0.00000 -0.00135 -0.00135 2.88710 R14 2.89791 0.00074 0.00000 -0.00032 -0.00085 2.89706 R15 2.06822 0.00072 0.00000 -0.00091 -0.00091 2.06731 R16 2.06146 -0.00029 0.00000 0.00018 0.00018 2.06164 R17 2.06914 0.00014 0.00000 0.00318 0.00318 2.07232 R18 2.06836 -0.00032 0.00000 -0.00206 -0.00206 2.06630 R19 2.06333 -0.00000 0.00000 0.00021 0.00021 2.06354 R20 2.06419 -0.00001 0.00000 -0.00002 -0.00002 2.06417 R21 2.06660 0.00004 0.00000 0.00034 0.00034 2.06694 A1 2.14274 -0.00156 0.00000 -0.00172 -0.00166 2.14108 A2 2.06000 0.00166 0.00000 0.00511 0.00389 2.06389 A3 2.07966 -0.00001 0.00000 -0.00065 -0.00184 2.07782 A4 1.78619 0.00600 0.00000 0.12332 0.12669 1.91289 A5 1.88920 -0.00608 0.00000 -0.09297 -0.09285 1.79634 A6 2.13570 -0.00040 0.00000 -0.00178 -0.00250 2.13319 A7 2.06000 0.00144 0.00000 0.00671 0.00417 2.06418 A8 2.08389 -0.00075 0.00000 0.00463 0.00155 2.08544 A9 1.78953 0.00722 0.00000 0.13634 0.14007 1.92960 A10 1.84699 -0.00543 0.00000 -0.07249 -0.07350 1.77349 A11 1.98552 -0.00084 0.00000 -0.01414 -0.01463 1.97089 A12 1.90832 -0.00145 0.00000 -0.03244 -0.03296 1.87536 A13 1.83263 0.00291 0.00000 0.04812 0.04872 1.88135 A14 1.94988 0.00040 0.00000 0.00242 0.00223 1.95211 A15 1.93332 0.00006 0.00000 0.00585 0.00522 1.93854 A16 1.84554 -0.00098 0.00000 -0.00703 -0.00656 1.83898 A17 1.92363 0.00272 0.00000 0.00044 -0.00091 1.92272 A18 1.87628 -0.00059 0.00000 -0.00465 -0.00446 1.87182 A19 1.93512 -0.00158 0.00000 0.00249 0.00319 1.93831 A20 1.88711 -0.00179 0.00000 -0.00991 -0.00930 1.87781 A21 1.95320 0.00010 0.00000 0.00568 0.00581 1.95901 A22 1.88581 0.00105 0.00000 0.00527 0.00494 1.89075 A23 1.96444 -0.00167 0.00000 -0.00192 -0.00223 1.96221 A24 1.90264 0.00184 0.00000 0.01103 0.01063 1.91327 A25 1.92138 -0.00061 0.00000 -0.00763 -0.00711 1.91427 A26 1.90382 0.00083 0.00000 0.00440 0.00439 1.90821 A27 1.90448 0.00020 0.00000 -0.00583 -0.00573 1.89875 A28 1.86433 -0.00052 0.00000 0.00019 0.00019 1.86451 A29 1.97567 0.00142 0.00000 0.01547 0.01443 1.99010 A30 1.89463 -0.00214 0.00000 -0.04804 -0.04815 1.84648 A31 1.84535 0.00185 0.00000 0.03708 0.03758 1.88293 A32 1.96149 -0.00078 0.00000 -0.00587 -0.00553 1.95596 A33 1.94747 -0.00086 0.00000 -0.00045 -0.00149 1.94597 A34 1.82991 0.00056 0.00000 0.00221 0.00269 1.83260 A35 1.93118 -0.00007 0.00000 0.00086 0.00086 1.93204 A36 1.94065 -0.00005 0.00000 -0.00037 -0.00037 1.94028 A37 1.93579 0.00021 0.00000 0.00073 0.00073 1.93652 A38 1.88422 0.00004 0.00000 0.00003 0.00003 1.88425 A39 1.88487 -0.00005 0.00000 -0.00087 -0.00087 1.88400 A40 1.88510 -0.00008 0.00000 -0.00044 -0.00044 1.88466 D1 0.00777 0.00041 0.00000 0.02027 0.01993 0.02770 D2 -3.04222 -0.00316 0.00000 -0.10162 -0.10121 3.13976 D3 3.10621 0.00294 0.00000 0.09484 0.09394 -3.08304 D4 0.05622 -0.00063 0.00000 -0.02705 -0.02720 0.02902 D5 0.22192 0.00098 0.00000 -0.07278 -0.07395 0.14797 D6 -1.96869 0.00262 0.00000 -0.03944 -0.04079 -2.00948 D7 2.35895 0.00203 0.00000 -0.03849 -0.03928 2.31968 D8 -2.87605 -0.00162 0.00000 -0.14828 -0.14866 -3.02471 D9 1.21652 0.00002 0.00000 -0.11495 -0.11550 1.10102 D10 -0.73902 -0.00056 0.00000 -0.11400 -0.11399 -0.85301 D11 -0.79431 -0.00481 0.00000 -0.17331 -0.17105 -0.96536 D12 -2.98492 -0.00317 0.00000 -0.13997 -0.13789 -3.12281 D13 1.34272 -0.00375 0.00000 -0.13902 -0.13638 1.20634 D14 0.27905 -0.00147 0.00000 0.04601 0.04687 0.32592 D15 2.47231 -0.00271 0.00000 0.01288 0.01455 2.48686 D16 -1.83758 -0.00303 0.00000 0.01436 0.01551 -1.82207 D17 -2.95536 0.00226 0.00000 0.16961 0.16956 -2.78580 D18 -0.76210 0.00102 0.00000 0.13649 0.13724 -0.62486 D19 1.21119 0.00070 0.00000 0.13796 0.13820 1.34940 D20 1.29487 0.00418 0.00000 0.15786 0.15478 1.44965 D21 -2.79506 0.00294 0.00000 0.12474 0.12246 -2.67260 D22 -0.82177 0.00262 0.00000 0.12622 0.12342 -0.69835 D23 -0.77157 -0.00022 0.00000 -0.05749 -0.05809 -0.82966 D24 1.28140 -0.00121 0.00000 -0.07182 -0.07226 1.20913 D25 -2.94402 -0.00118 0.00000 -0.06685 -0.06719 -3.01121 D26 -2.94262 0.00206 0.00000 -0.00472 -0.00509 -2.94771 D27 -0.88965 0.00106 0.00000 -0.01906 -0.01926 -0.90892 D28 1.16811 0.00110 0.00000 -0.01409 -0.01419 1.15392 D29 1.28791 0.00299 0.00000 -0.00126 -0.00169 1.28622 D30 -2.94230 0.00199 0.00000 -0.01560 -0.01586 -2.95817 D31 -0.88454 0.00203 0.00000 -0.01063 -0.01079 -0.89533 D32 1.01679 0.00097 0.00000 0.00242 0.00204 1.01883 D33 -1.09795 -0.00026 0.00000 -0.00954 -0.00950 -1.10745 D34 -3.13759 -0.00036 0.00000 -0.01186 -0.01183 3.13376 D35 -1.02947 0.00121 0.00000 0.01355 0.01324 -1.01624 D36 3.13897 -0.00002 0.00000 0.00158 0.00170 3.14067 D37 1.09933 -0.00012 0.00000 -0.00073 -0.00063 1.09869 D38 -3.10437 0.00100 0.00000 0.01001 0.00968 -3.09469 D39 1.06407 -0.00023 0.00000 -0.00195 -0.00186 1.06221 D40 -0.97557 -0.00034 0.00000 -0.00427 -0.00419 -0.97976 D41 -3.07899 0.00115 0.00000 -0.03985 -0.04036 -3.11935 D42 -0.98519 0.00111 0.00000 -0.03949 -0.04000 -1.02519 D43 1.11278 0.00112 0.00000 -0.03980 -0.04031 1.07247 D44 1.04864 -0.00129 0.00000 -0.04636 -0.04579 1.00285 D45 -3.14075 -0.00133 0.00000 -0.04600 -0.04543 3.09700 D46 -1.04278 -0.00132 0.00000 -0.04631 -0.04574 -1.08852 D47 -1.02703 0.00018 0.00000 -0.04091 -0.04097 -1.06800 D48 1.06677 0.00014 0.00000 -0.04055 -0.04061 1.02616 D49 -3.11845 0.00015 0.00000 -0.04086 -0.04092 3.12382 D50 -0.73518 -0.00047 0.00000 0.06196 0.06299 -0.67219 D51 1.41907 -0.00285 0.00000 0.00516 0.00578 1.42485 D52 -2.81430 -0.00322 0.00000 0.00378 0.00457 -2.80973 D53 1.37888 0.00134 0.00000 0.07772 0.07808 1.45697 D54 -2.75005 -0.00104 0.00000 0.02092 0.02087 -2.72918 D55 -0.70024 -0.00142 0.00000 0.01954 0.01966 -0.68058 D56 -2.87352 0.00129 0.00000 0.07715 0.07754 -2.79598 D57 -0.71927 -0.00108 0.00000 0.02035 0.02033 -0.69894 D58 1.33054 -0.00146 0.00000 0.01897 0.01912 1.34966 Item Value Threshold Converged? Maximum Force 0.008563 0.000450 NO RMS Force 0.002268 0.000300 NO Maximum Displacement 0.453572 0.001800 NO RMS Displacement 0.063619 0.001200 NO Predicted change in Energy=-5.104875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012828 0.006037 0.001595 2 6 0 0.011940 -0.017195 1.390097 3 6 0 1.277273 -0.064563 2.188365 4 6 0 2.509426 0.368711 1.382056 5 6 0 2.526097 -0.338337 0.021197 6 6 0 1.266714 -0.048943 -0.803705 7 1 0 1.328431 0.913303 -1.326071 8 1 0 1.125964 -0.791442 -1.593952 9 1 0 2.621855 -1.418001 0.169292 10 1 0 3.400185 -0.018870 -0.548125 11 1 0 2.413688 1.445079 1.195154 12 6 0 3.794605 0.130806 2.173165 13 1 0 4.665393 0.461711 1.603390 14 1 0 3.782903 0.677913 3.118512 15 1 0 3.923711 -0.931507 2.399381 16 1 0 1.130115 0.559763 3.073202 17 1 0 1.394866 -1.085953 2.569712 18 1 0 -0.943090 0.028094 1.904512 19 1 0 -0.939713 0.096215 -0.511488 20 1 0 -0.123477 -1.106555 0.678843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388696 0.000000 3 C 2.527008 1.496845 0.000000 4 C 2.875797 2.527137 1.534947 0.000000 5 C 2.536829 2.880626 2.516174 1.533667 0.000000 6 C 1.491228 2.527495 2.992130 2.548788 1.533056 7 H 2.077652 3.158566 3.648301 3.004211 2.194570 8 H 2.102573 3.277965 3.854500 3.480883 2.185036 9 H 2.977083 3.203790 2.777832 2.162354 1.093972 10 H 3.431763 3.903449 3.463701 2.160850 1.090970 11 H 3.042952 2.818625 2.134696 1.096662 2.138080 12 C 4.362697 3.865703 2.524948 1.527789 2.541687 13 H 4.941633 4.682891 3.478292 2.169292 2.778488 14 H 4.937616 4.206038 2.773918 2.175460 3.493663 15 H 4.682240 4.142049 2.792804 2.173872 2.821513 16 H 3.315073 2.101437 1.092874 2.190656 3.474203 17 H 3.114112 2.108606 1.096582 2.183762 2.886788 18 H 2.129639 1.085706 2.240350 3.508397 3.964393 19 H 1.085689 2.129443 3.497154 3.944150 3.533331 20 H 1.309620 1.308023 2.307923 3.098887 2.836002 6 7 8 9 10 6 C 0.000000 7 H 1.096627 0.000000 8 H 1.093437 1.737500 0.000000 9 H 2.158112 3.056800 2.395682 0.000000 10 H 2.148936 2.401314 2.619676 1.754438 0.000000 11 H 2.746469 2.795916 3.799917 3.048435 2.480997 12 C 3.909514 4.351892 4.707798 2.790996 2.753796 13 H 4.195937 4.463293 4.931627 3.125060 2.541796 14 H 4.716282 5.082731 5.605858 3.799840 3.751827 15 H 4.254212 4.900795 4.877880 2.627700 3.129661 16 H 3.926779 4.417909 4.858816 3.817006 4.313009 17 H 3.531537 4.379333 4.182719 2.716206 3.857574 18 H 3.496228 4.047230 4.146309 4.220309 4.988154 19 H 2.230422 2.544730 2.495333 3.929513 4.341578 20 H 2.291097 3.194925 2.612661 2.809535 3.886478 11 12 13 14 15 11 H 0.000000 12 C 2.142604 0.000000 13 H 2.490751 1.091976 0.000000 14 H 2.482458 1.092311 1.766671 0.000000 15 H 3.062433 1.093779 1.767697 1.768392 0.000000 16 H 2.440985 2.844922 3.829902 2.655805 3.237607 17 H 3.055083 2.719651 3.745048 3.019126 2.539276 18 H 3.712007 4.746418 5.633274 4.922506 4.985126 19 H 3.997169 5.442640 6.001958 5.984845 5.760405 20 H 3.635193 4.372120 5.123234 4.939243 4.401207 16 17 18 19 20 16 H 0.000000 17 H 1.741257 0.000000 18 H 2.438583 2.673879 0.000000 19 H 4.165221 4.042471 2.416963 0.000000 20 H 3.175069 2.425114 1.860500 1.878772 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.896364 0.080995 -0.123999 2 6 0 -1.177819 1.264148 -0.013002 3 6 0 0.313251 1.283204 0.116967 4 6 0 0.969587 -0.028688 -0.334943 5 6 0 0.238924 -1.226267 0.284791 6 6 0 -1.247660 -1.261264 -0.088175 7 1 0 -1.413488 -1.699507 -1.079656 8 1 0 -1.818426 -1.891816 0.599019 9 1 0 0.338435 -1.193935 1.373748 10 1 0 0.706577 -2.154150 -0.047699 11 1 0 0.849773 -0.094246 -1.423067 12 6 0 2.463454 -0.033845 -0.014828 13 1 0 2.928682 -0.959928 -0.358842 14 1 0 2.973978 0.800418 -0.501153 15 1 0 2.632903 0.048407 1.062611 16 1 0 0.681044 2.139634 -0.453674 17 1 0 0.555623 1.505366 1.163098 18 1 0 -1.723071 2.202280 -0.049953 19 1 0 -2.970267 0.143763 -0.270675 20 1 0 -1.722006 0.684018 1.025378 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3897695 2.2586101 1.6096608 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.4978017919 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.896364 0.080995 -0.123999 2 C 2 1.9255 1.100 -1.177819 1.264148 -0.013002 3 C 3 1.9255 1.100 0.313251 1.283204 0.116967 4 C 4 1.9255 1.100 0.969587 -0.028688 -0.334943 5 C 5 1.9255 1.100 0.238924 -1.226267 0.284791 6 C 6 1.9255 1.100 -1.247660 -1.261264 -0.088175 7 H 7 1.4430 1.100 -1.413488 -1.699507 -1.079656 8 H 8 1.4430 1.100 -1.818426 -1.891816 0.599019 9 H 9 1.4430 1.100 0.338435 -1.193935 1.373748 10 H 10 1.4430 1.100 0.706577 -2.154150 -0.047699 11 H 11 1.4430 1.100 0.849773 -0.094246 -1.423067 12 C 12 1.9255 1.100 2.463454 -0.033845 -0.014828 13 H 13 1.4430 1.100 2.928682 -0.959928 -0.358842 14 H 14 1.4430 1.100 2.973978 0.800418 -0.501153 15 H 15 1.4430 1.100 2.632903 0.048407 1.062611 16 H 16 1.4430 1.100 0.681044 2.139634 -0.453674 17 H 17 1.4430 1.100 0.555623 1.505366 1.163098 18 H 18 1.4430 1.100 -1.723071 2.202280 -0.049953 19 H 19 1.4430 1.100 -2.970267 0.143763 -0.270675 20 H 20 1.4430 1.100 -1.722006 0.684018 1.025378 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.10D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000201 0.000088 -0.002950 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1371. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1290 4. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1371. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1005 82. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -274.431755424 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000591029 0.000541459 -0.000722033 2 6 0.000905997 -0.001387895 0.000709983 3 6 -0.000027181 -0.000712322 0.000699947 4 6 0.000326959 0.001013724 -0.000141873 5 6 0.000181604 0.001323339 -0.000220213 6 6 -0.000533278 -0.001475554 -0.002105279 7 1 -0.000405704 0.000828380 0.001285740 8 1 0.000821451 0.000801516 -0.000806909 9 1 0.000281486 -0.000401007 0.000413768 10 1 0.000065895 -0.000727861 -0.000297221 11 1 0.000207111 0.000027333 0.000322942 12 6 0.000037758 -0.000365876 -0.000124314 13 1 -0.000056564 0.000156478 0.000068028 14 1 -0.000068231 -0.000119886 0.000080181 15 1 0.000065319 0.000033602 -0.000075066 16 1 -0.000600743 0.000546042 -0.000487322 17 1 0.000683897 0.000560087 0.001326098 18 1 -0.000149966 0.001082711 -0.000160304 19 1 -0.000092053 0.000312885 0.000131345 20 1 -0.002234786 -0.002037155 0.000102501 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234786 RMS 0.000764886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464974 RMS 0.000482407 Search for a saddle point. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00187 0.00264 0.00389 0.00781 0.01269 Eigenvalues --- 0.01585 0.02692 0.02787 0.03117 0.03546 Eigenvalues --- 0.03739 0.03817 0.04031 0.04193 0.04352 Eigenvalues --- 0.04496 0.04525 0.04968 0.05390 0.06229 Eigenvalues --- 0.06929 0.07296 0.07716 0.08982 0.09990 Eigenvalues --- 0.10924 0.11053 0.11682 0.12202 0.13397 Eigenvalues --- 0.14562 0.14917 0.16075 0.19184 0.19999 Eigenvalues --- 0.24605 0.24898 0.25325 0.28942 0.29341 Eigenvalues --- 0.29842 0.32204 0.32364 0.32552 0.32712 Eigenvalues --- 0.33010 0.33244 0.33741 0.33853 0.33988 Eigenvalues --- 0.34197 0.35377 0.35475 0.40419 Eigenvectors required to have negative eigenvalues: D54 D57 D51 D9 D55 1 0.21203 0.20598 0.19849 -0.19509 0.19475 D6 D12 D58 D53 D56 1 -0.19462 -0.19028 0.18870 0.18845 0.18240 RFO step: Lambda0=2.347228152D-03 Lambda=-6.80279796D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02270438 RMS(Int)= 0.00060368 Iteration 2 RMS(Cart)= 0.00054513 RMS(Int)= 0.00012029 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00012029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62426 0.00106 0.00000 -0.00039 -0.00043 2.62382 R2 2.81801 0.00097 0.00000 -0.00413 -0.00415 2.81386 R3 2.05165 0.00005 0.00000 0.00059 0.00059 2.05225 R4 2.47482 0.00129 0.00000 0.03392 0.03394 2.50877 R5 2.82863 0.00081 0.00000 0.00254 0.00268 2.83130 R6 2.05169 0.00010 0.00000 0.00005 0.00005 2.05174 R7 2.47181 0.00109 0.00000 0.00049 0.00062 2.47243 R8 2.90063 0.00078 0.00000 0.00447 0.00451 2.90514 R9 2.06523 0.00001 0.00000 0.00010 0.00010 2.06534 R10 2.07224 0.00000 0.00000 -0.00159 -0.00159 2.07064 R11 2.89821 0.00077 0.00000 0.00168 0.00156 2.89977 R12 2.07239 -0.00005 0.00000 -0.00035 -0.00035 2.07204 R13 2.88710 0.00002 0.00000 0.00048 0.00048 2.88759 R14 2.89706 0.00085 0.00000 0.00245 0.00232 2.89938 R15 2.06731 0.00049 0.00000 0.00106 0.00106 2.06837 R16 2.06164 -0.00002 0.00000 0.00026 0.00026 2.06189 R17 2.07232 0.00009 0.00000 0.00197 0.00197 2.07429 R18 2.06630 -0.00006 0.00000 -0.00079 -0.00079 2.06551 R19 2.06354 -0.00003 0.00000 0.00000 0.00000 2.06354 R20 2.06417 -0.00001 0.00000 -0.00002 -0.00002 2.06415 R21 2.06694 -0.00002 0.00000 -0.00010 -0.00010 2.06684 A1 2.14108 0.00005 0.00000 0.00287 0.00290 2.14398 A2 2.06389 0.00000 0.00000 -0.00186 -0.00204 2.06185 A3 2.07782 -0.00008 0.00000 -0.00176 -0.00196 2.07585 A4 1.91289 0.00142 0.00000 0.03733 0.03727 1.95016 A5 1.79634 -0.00086 0.00000 -0.00978 -0.00982 1.78653 A6 2.13319 0.00013 0.00000 0.00007 -0.00032 2.13288 A7 2.06418 -0.00011 0.00000 -0.00402 -0.00460 2.05958 A8 2.08544 -0.00005 0.00000 0.00237 0.00166 2.08711 A9 1.92960 0.00146 0.00000 0.03445 0.03463 1.96422 A10 1.77349 -0.00078 0.00000 -0.00220 -0.00241 1.77109 A11 1.97089 -0.00044 0.00000 -0.00516 -0.00513 1.96576 A12 1.87536 -0.00022 0.00000 -0.01063 -0.01072 1.86464 A13 1.88135 0.00076 0.00000 0.01915 0.01915 1.90050 A14 1.95211 0.00004 0.00000 -0.00324 -0.00338 1.94873 A15 1.93854 0.00012 0.00000 -0.00025 -0.00029 1.93826 A16 1.83898 -0.00022 0.00000 0.00105 0.00112 1.84010 A17 1.92272 0.00061 0.00000 0.00294 0.00284 1.92556 A18 1.87182 -0.00014 0.00000 -0.00031 -0.00032 1.87150 A19 1.93831 -0.00031 0.00000 -0.00188 -0.00182 1.93649 A20 1.87781 -0.00025 0.00000 0.00360 0.00362 1.88143 A21 1.95901 -0.00011 0.00000 -0.00432 -0.00430 1.95471 A22 1.89075 0.00020 0.00000 0.00029 0.00027 1.89102 A23 1.96221 -0.00029 0.00000 0.00689 0.00664 1.96884 A24 1.91327 0.00012 0.00000 -0.00260 -0.00257 1.91070 A25 1.91427 0.00011 0.00000 0.00040 0.00049 1.91476 A26 1.90821 0.00033 0.00000 0.00245 0.00250 1.91071 A27 1.89875 -0.00002 0.00000 -0.00245 -0.00236 1.89639 A28 1.86451 -0.00025 0.00000 -0.00530 -0.00534 1.85918 A29 1.99010 -0.00005 0.00000 0.00580 0.00544 1.99554 A30 1.84648 -0.00053 0.00000 -0.02214 -0.02207 1.82441 A31 1.88293 0.00064 0.00000 0.01629 0.01632 1.89925 A32 1.95596 -0.00017 0.00000 -0.00426 -0.00421 1.95175 A33 1.94597 0.00003 0.00000 0.00366 0.00351 1.94948 A34 1.83260 0.00009 0.00000 -0.00030 -0.00020 1.83240 A35 1.93204 -0.00004 0.00000 0.00050 0.00050 1.93253 A36 1.94028 0.00003 0.00000 0.00024 0.00024 1.94052 A37 1.93652 0.00002 0.00000 -0.00041 -0.00041 1.93611 A38 1.88425 0.00001 0.00000 -0.00008 -0.00008 1.88417 A39 1.88400 0.00001 0.00000 0.00010 0.00010 1.88410 A40 1.88466 -0.00004 0.00000 -0.00037 -0.00037 1.88429 D1 0.02770 0.00007 0.00000 0.00992 0.00987 0.03756 D2 3.13976 -0.00096 0.00000 -0.05257 -0.05247 3.08729 D3 -3.08304 0.00078 0.00000 0.03872 0.03863 -3.04441 D4 0.02902 -0.00025 0.00000 -0.02377 -0.02371 0.00531 D5 0.14797 0.00010 0.00000 -0.04040 -0.04046 0.10751 D6 -2.00948 0.00073 0.00000 -0.02268 -0.02278 -2.03226 D7 2.31968 0.00060 0.00000 -0.01920 -0.01920 2.30048 D8 -3.02471 -0.00062 0.00000 -0.06941 -0.06944 -3.09415 D9 1.10102 0.00001 0.00000 -0.05170 -0.05176 1.04926 D10 -0.85301 -0.00012 0.00000 -0.04822 -0.04818 -0.90118 D11 -0.96536 -0.00066 0.00000 -0.05321 -0.05307 -1.01842 D12 -3.12281 -0.00002 0.00000 -0.03549 -0.03538 3.12499 D13 1.20634 -0.00016 0.00000 -0.03201 -0.03180 1.17454 D14 0.32592 -0.00032 0.00000 0.01602 0.01605 0.34197 D15 2.48686 -0.00072 0.00000 0.00083 0.00090 2.48776 D16 -1.82207 -0.00072 0.00000 0.00608 0.00606 -1.81601 D17 -2.78580 0.00073 0.00000 0.07935 0.07944 -2.70635 D18 -0.62486 0.00032 0.00000 0.06416 0.06429 -0.56057 D19 1.34940 0.00032 0.00000 0.06941 0.06946 1.41885 D20 1.44965 0.00059 0.00000 0.05203 0.05194 1.50159 D21 -2.67260 0.00019 0.00000 0.03684 0.03679 -2.63581 D22 -0.69835 0.00019 0.00000 0.04208 0.04196 -0.65639 D23 -0.82966 0.00003 0.00000 -0.01077 -0.01077 -0.84043 D24 1.20913 -0.00002 0.00000 -0.00509 -0.00511 1.20403 D25 -3.01121 -0.00005 0.00000 -0.00598 -0.00599 -3.01720 D26 -2.94771 0.00061 0.00000 0.00928 0.00927 -2.93844 D27 -0.90892 0.00056 0.00000 0.01496 0.01493 -0.89398 D28 1.15392 0.00054 0.00000 0.01407 0.01405 1.16798 D29 1.28622 0.00078 0.00000 0.01021 0.01022 1.29644 D30 -2.95817 0.00073 0.00000 0.01589 0.01588 -2.94229 D31 -0.89533 0.00071 0.00000 0.01500 0.01500 -0.88033 D32 1.01883 0.00017 0.00000 -0.01838 -0.01845 1.00038 D33 -1.10745 -0.00013 0.00000 -0.02432 -0.02432 -1.13177 D34 3.13376 0.00003 0.00000 -0.01662 -0.01666 3.11710 D35 -1.01624 0.00016 0.00000 -0.02164 -0.02168 -1.03792 D36 3.14067 -0.00015 0.00000 -0.02758 -0.02755 3.11312 D37 1.09869 0.00001 0.00000 -0.01988 -0.01989 1.07880 D38 -3.09469 0.00014 0.00000 -0.02176 -0.02180 -3.11650 D39 1.06221 -0.00017 0.00000 -0.02770 -0.02768 1.03454 D40 -0.97976 -0.00000 0.00000 -0.02000 -0.02001 -0.99978 D41 -3.11935 0.00032 0.00000 -0.01536 -0.01538 -3.13473 D42 -1.02519 0.00033 0.00000 -0.01497 -0.01499 -1.04018 D43 1.07247 0.00031 0.00000 -0.01555 -0.01557 1.05691 D44 1.00285 -0.00016 0.00000 -0.01461 -0.01458 0.98827 D45 3.09700 -0.00015 0.00000 -0.01422 -0.01419 3.08281 D46 -1.08852 -0.00017 0.00000 -0.01479 -0.01477 -1.10328 D47 -1.06800 0.00009 0.00000 -0.01665 -0.01665 -1.08465 D48 1.02616 0.00009 0.00000 -0.01626 -0.01626 1.00990 D49 3.12382 0.00008 0.00000 -0.01683 -0.01684 3.10698 D50 -0.67219 0.00007 0.00000 0.04312 0.04318 -0.62900 D51 1.42485 -0.00079 0.00000 0.01504 0.01506 1.43991 D52 -2.80973 -0.00077 0.00000 0.01429 0.01435 -2.79538 D53 1.45697 0.00026 0.00000 0.04617 0.04617 1.50314 D54 -2.72918 -0.00060 0.00000 0.01808 0.01805 -2.71113 D55 -0.68058 -0.00058 0.00000 0.01734 0.01734 -0.66323 D56 -2.79598 0.00014 0.00000 0.03982 0.03985 -2.75613 D57 -0.69894 -0.00072 0.00000 0.01173 0.01173 -0.68721 D58 1.34966 -0.00070 0.00000 0.01099 0.01103 1.36069 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.121719 0.001800 NO RMS Displacement 0.022776 0.001200 NO Predicted change in Energy=-1.319720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016638 -0.000065 0.000499 2 6 0 0.013346 -0.026830 1.388705 3 6 0 1.278533 -0.083399 2.189261 4 6 0 2.508232 0.368436 1.384849 5 6 0 2.535889 -0.327498 0.017522 6 6 0 1.266537 -0.072053 -0.805593 7 1 0 1.309267 0.889157 -1.333916 8 1 0 1.136819 -0.820886 -1.591159 9 1 0 2.668485 -1.404724 0.158955 10 1 0 3.398217 0.018870 -0.554260 11 1 0 2.404244 1.445950 1.210448 12 6 0 3.794931 0.130891 2.174089 13 1 0 4.665269 0.459436 1.602265 14 1 0 3.785743 0.679716 3.118458 15 1 0 3.922868 -0.931068 2.402374 16 1 0 1.122524 0.541290 3.072392 17 1 0 1.410912 -1.101533 2.572041 18 1 0 -0.939064 0.082221 1.898449 19 1 0 -0.931788 0.133619 -0.511379 20 1 0 -0.187888 -1.115263 0.691133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388468 0.000000 3 C 2.527846 1.498262 0.000000 4 C 2.874066 2.526006 1.537333 0.000000 5 C 2.540497 2.886827 2.521305 1.534494 0.000000 6 C 1.489031 2.527345 2.994899 2.556144 1.534283 7 H 2.059676 3.151366 3.655076 3.016678 2.193452 8 H 2.112327 3.282119 3.854289 3.485955 2.188306 9 H 3.005073 3.234291 2.792849 2.161618 1.094532 10 H 3.426834 3.903146 3.468490 2.162039 1.091107 11 H 3.042301 2.813761 2.136400 1.096478 2.141383 12 C 4.360864 3.865499 2.525550 1.528045 2.538915 13 H 4.938275 4.682142 3.479829 2.169875 2.768562 14 H 4.938615 4.209778 2.780620 2.175851 3.491764 15 H 4.679145 4.138783 2.785043 2.173767 2.824097 16 H 3.309468 2.094717 1.092930 2.190404 3.476295 17 H 3.125709 2.123314 1.095738 2.185027 2.896596 18 H 2.126583 1.085733 2.242708 3.497078 3.972538 19 H 1.086003 2.128225 3.496580 3.935042 3.537958 20 H 1.327582 1.308353 2.336562 3.154627 2.914325 6 7 8 9 10 6 C 0.000000 7 H 1.097669 0.000000 8 H 1.093019 1.737861 0.000000 9 H 2.161440 3.055818 2.397867 0.000000 10 H 2.148371 2.393528 2.625694 1.751515 0.000000 11 H 2.768236 2.825381 3.820198 3.049885 2.477647 12 C 3.913115 4.365729 4.706223 2.772681 2.759315 13 H 4.199005 4.479795 4.928198 3.089560 2.539709 14 H 4.723318 5.099061 5.607949 3.788378 3.751766 15 H 4.252652 4.909581 4.870576 2.613571 3.149496 16 H 3.928829 4.423962 4.858440 3.829501 4.313271 17 H 3.533989 4.385165 4.181641 2.737955 3.870199 18 H 3.492896 4.019244 4.159598 4.272148 4.983152 19 H 2.227441 2.503943 2.521139 3.972129 4.331737 20 H 2.333201 3.218695 2.655253 2.919909 3.961996 11 12 13 14 15 11 H 0.000000 12 C 2.142893 0.000000 13 H 2.497792 1.091977 0.000000 14 H 2.477126 1.092302 1.766615 0.000000 15 H 3.062208 1.093727 1.767720 1.768107 0.000000 16 H 2.434759 2.849058 3.836537 2.667212 3.233989 17 H 3.054556 2.713075 3.737369 3.018483 2.523443 18 H 3.675706 4.742262 5.624817 4.916220 4.991901 19 H 3.976935 5.436324 5.991719 5.977377 5.761180 20 H 3.680849 4.428872 5.182950 4.990350 4.456522 16 17 18 19 20 16 H 0.000000 17 H 1.741375 0.000000 18 H 2.416409 2.716135 0.000000 19 H 4.150881 4.064643 2.410387 0.000000 20 H 3.183040 2.468636 1.858990 1.886566 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.894699 0.077897 -0.124433 2 6 0 -1.179341 1.262342 -0.009559 3 6 0 0.312111 1.283924 0.131486 4 6 0 0.969632 -0.024117 -0.337649 5 6 0 0.245541 -1.232669 0.270434 6 6 0 -1.250057 -1.263277 -0.070559 7 1 0 -1.433818 -1.697194 -1.061934 8 1 0 -1.809800 -1.895914 0.623091 9 1 0 0.371864 -1.224666 1.357623 10 1 0 0.704291 -2.155296 -0.088484 11 1 0 0.850645 -0.075118 -1.426458 12 6 0 2.463470 -0.030705 -0.016204 13 1 0 2.928039 -0.958260 -0.357131 14 1 0 2.975842 0.801597 -0.503927 15 1 0 2.631695 0.054405 1.061151 16 1 0 0.671688 2.143527 -0.439725 17 1 0 0.566665 1.500241 1.175062 18 1 0 -1.721695 2.197390 -0.111321 19 1 0 -2.961897 0.140662 -0.315615 20 1 0 -1.773452 0.728252 1.026572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788406 2.2565652 1.6067052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.2114634613 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.894699 0.077897 -0.124433 2 C 2 1.9255 1.100 -1.179341 1.262342 -0.009559 3 C 3 1.9255 1.100 0.312111 1.283924 0.131486 4 C 4 1.9255 1.100 0.969632 -0.024117 -0.337649 5 C 5 1.9255 1.100 0.245541 -1.232669 0.270434 6 C 6 1.9255 1.100 -1.250057 -1.263277 -0.070559 7 H 7 1.4430 1.100 -1.433818 -1.697194 -1.061934 8 H 8 1.4430 1.100 -1.809800 -1.895914 0.623091 9 H 9 1.4430 1.100 0.371864 -1.224666 1.357623 10 H 10 1.4430 1.100 0.704291 -2.155296 -0.088484 11 H 11 1.4430 1.100 0.850645 -0.075118 -1.426458 12 C 12 1.9255 1.100 2.463470 -0.030705 -0.016204 13 H 13 1.4430 1.100 2.928039 -0.958260 -0.357131 14 H 14 1.4430 1.100 2.975842 0.801597 -0.503927 15 H 15 1.4430 1.100 2.631695 0.054405 1.061151 16 H 16 1.4430 1.100 0.671688 2.143527 -0.439725 17 H 17 1.4430 1.100 0.566665 1.500241 1.175062 18 H 18 1.4430 1.100 -1.721695 2.197390 -0.111321 19 H 19 1.4430 1.100 -2.961897 0.140662 -0.315615 20 H 20 1.4430 1.100 -1.773452 0.728252 1.026572 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.92D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000613 -0.000296 -0.000523 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 1.54D-15 for 1380 214. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 1387 260. Error on total polarization charges = 0.00959 SCF Done: E(RB3LYP) = -274.431907021 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000186656 0.000363292 -0.000806043 2 6 0.000191506 -0.000480848 -0.000043123 3 6 -0.000029162 -0.000133469 0.000174733 4 6 0.000019436 0.000158114 -0.000217580 5 6 0.000208620 0.000112304 -0.000213522 6 6 0.000066657 -0.000395643 -0.000462139 7 1 0.000077525 0.000418954 0.000667667 8 1 0.000115098 0.000604296 -0.000584833 9 1 -0.000437839 -0.000101616 0.000398406 10 1 0.000081348 -0.000383958 -0.000144563 11 1 0.000107048 0.000040331 0.000084530 12 6 0.000014284 -0.000130248 -0.000022333 13 1 -0.000044323 0.000218269 0.000079972 14 1 -0.000092275 -0.000124409 0.000091999 15 1 0.000098506 0.000013358 -0.000161362 16 1 -0.000014712 0.000308298 -0.000246296 17 1 0.000004132 0.000140692 0.000574031 18 1 -0.000162653 -0.000279289 -0.000041013 19 1 -0.000064588 -0.000525757 0.000052507 20 1 0.000048046 0.000177332 0.000818960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818960 RMS 0.000298032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440717 RMS 0.000162992 Search for a saddle point. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- 0.00176 0.00267 0.00395 0.00790 0.01145 Eigenvalues --- 0.01630 0.02681 0.02791 0.03104 0.03563 Eigenvalues --- 0.03737 0.03822 0.04031 0.04184 0.04352 Eigenvalues --- 0.04495 0.04525 0.04934 0.05389 0.06227 Eigenvalues --- 0.06923 0.07293 0.07714 0.08964 0.09975 Eigenvalues --- 0.10890 0.10962 0.11661 0.12201 0.13395 Eigenvalues --- 0.14538 0.14897 0.16007 0.19129 0.19958 Eigenvalues --- 0.24563 0.24854 0.25311 0.28937 0.29303 Eigenvalues --- 0.29837 0.32203 0.32363 0.32550 0.32712 Eigenvalues --- 0.33010 0.33244 0.33739 0.33851 0.33986 Eigenvalues --- 0.34196 0.35376 0.35474 0.40356 Eigenvectors required to have negative eigenvalues: D6 D19 D54 D57 D51 1 -0.21411 0.20761 0.19997 0.19780 0.19303 D22 D5 D53 D56 D7 1 0.19297 -0.19155 0.18720 0.18503 -0.18392 RFO step: Lambda0=2.378595005D-03 Lambda=-8.27586355D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01548329 RMS(Int)= 0.00019300 Iteration 2 RMS(Cart)= 0.00019200 RMS(Int)= 0.00003432 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62382 0.00029 0.00000 0.00077 0.00086 2.62468 R2 2.81386 0.00027 0.00000 -0.00396 -0.00396 2.80990 R3 2.05225 -0.00003 0.00000 0.00025 0.00025 2.05250 R4 2.50877 0.00040 0.00000 0.03420 0.03415 2.54292 R5 2.83130 0.00004 0.00000 0.00518 0.00522 2.83652 R6 2.05174 0.00010 0.00000 0.00001 0.00001 2.05175 R7 2.47243 -0.00035 0.00000 -0.03086 -0.03089 2.44154 R8 2.90514 0.00015 0.00000 0.00067 0.00068 2.90582 R9 2.06534 -0.00001 0.00000 -0.00077 -0.00077 2.06457 R10 2.07064 0.00006 0.00000 -0.00061 -0.00061 2.07003 R11 2.89977 0.00021 0.00000 0.00096 0.00094 2.90071 R12 2.07204 0.00001 0.00000 0.00017 0.00017 2.07221 R13 2.88759 -0.00000 0.00000 0.00013 0.00013 2.88771 R14 2.89938 0.00014 0.00000 0.00099 0.00096 2.90034 R15 2.06837 0.00011 0.00000 0.00023 0.00023 2.06860 R16 2.06189 0.00001 0.00000 -0.00006 -0.00006 2.06183 R17 2.07429 0.00005 0.00000 0.00102 0.00102 2.07531 R18 2.06551 -0.00001 0.00000 0.00032 0.00032 2.06582 R19 2.06354 -0.00001 0.00000 -0.00003 -0.00003 2.06351 R20 2.06415 0.00000 0.00000 0.00001 0.00001 2.06416 R21 2.06684 -0.00002 0.00000 -0.00007 -0.00007 2.06678 A1 2.14398 0.00013 0.00000 0.00319 0.00310 2.14708 A2 2.06185 -0.00014 0.00000 -0.00152 -0.00155 2.06030 A3 2.07585 0.00000 0.00000 -0.00078 -0.00080 2.07505 A4 1.95016 0.00029 0.00000 0.00800 0.00793 1.95809 A5 1.78653 -0.00008 0.00000 -0.00265 -0.00264 1.78389 A6 2.13288 0.00006 0.00000 -0.00231 -0.00247 2.13041 A7 2.05958 -0.00010 0.00000 -0.00280 -0.00293 2.05665 A8 2.08711 0.00003 0.00000 0.00272 0.00261 2.08971 A9 1.96422 0.00008 0.00000 0.00232 0.00230 1.96652 A10 1.77109 -0.00018 0.00000 0.00015 0.00018 1.77127 A11 1.96576 -0.00012 0.00000 -0.00631 -0.00631 1.95945 A12 1.86464 0.00009 0.00000 0.00266 0.00266 1.86731 A13 1.90050 0.00006 0.00000 0.00537 0.00535 1.90584 A14 1.94873 -0.00004 0.00000 -0.00061 -0.00062 1.94810 A15 1.93826 0.00009 0.00000 -0.00239 -0.00236 1.93590 A16 1.84010 -0.00007 0.00000 0.00214 0.00213 1.84223 A17 1.92556 0.00015 0.00000 -0.00045 -0.00045 1.92511 A18 1.87150 0.00002 0.00000 0.00068 0.00067 1.87217 A19 1.93649 -0.00016 0.00000 -0.00001 0.00001 1.93650 A20 1.88143 -0.00006 0.00000 0.00077 0.00076 1.88219 A21 1.95471 0.00001 0.00000 -0.00122 -0.00122 1.95350 A22 1.89102 0.00003 0.00000 0.00036 0.00036 1.89138 A23 1.96884 0.00004 0.00000 0.00027 0.00017 1.96901 A24 1.91070 -0.00005 0.00000 -0.00112 -0.00108 1.90962 A25 1.91476 0.00004 0.00000 0.00099 0.00101 1.91577 A26 1.91071 -0.00004 0.00000 -0.00154 -0.00152 1.90919 A27 1.89639 -0.00005 0.00000 0.00023 0.00028 1.89666 A28 1.85918 0.00006 0.00000 0.00123 0.00121 1.86039 A29 1.99554 -0.00024 0.00000 0.00104 0.00093 1.99646 A30 1.82441 0.00004 0.00000 -0.00463 -0.00459 1.81982 A31 1.89925 0.00016 0.00000 0.00248 0.00249 1.90174 A32 1.95175 0.00001 0.00000 0.00056 0.00058 1.95233 A33 1.94948 0.00009 0.00000 0.00349 0.00352 1.95300 A34 1.83240 -0.00004 0.00000 -0.00379 -0.00380 1.82860 A35 1.93253 -0.00003 0.00000 0.00012 0.00012 1.93265 A36 1.94052 0.00001 0.00000 -0.00001 -0.00001 1.94052 A37 1.93611 0.00001 0.00000 -0.00025 -0.00025 1.93586 A38 1.88417 0.00001 0.00000 -0.00008 -0.00008 1.88409 A39 1.88410 0.00001 0.00000 0.00022 0.00022 1.88431 A40 1.88429 0.00000 0.00000 0.00001 0.00001 1.88430 D1 0.03756 0.00003 0.00000 0.01912 0.01910 0.05666 D2 3.08729 -0.00007 0.00000 -0.01095 -0.01091 3.07638 D3 -3.04441 -0.00001 0.00000 0.00165 0.00164 -3.04278 D4 0.00531 -0.00011 0.00000 -0.02841 -0.02837 -0.02306 D5 0.10751 0.00015 0.00000 -0.03243 -0.03242 0.07509 D6 -2.03226 0.00025 0.00000 -0.03050 -0.03048 -2.06274 D7 2.30048 0.00021 0.00000 -0.02505 -0.02504 2.27544 D8 -3.09415 0.00019 0.00000 -0.01485 -0.01484 -3.10899 D9 1.04926 0.00029 0.00000 -0.01292 -0.01290 1.03636 D10 -0.90118 0.00025 0.00000 -0.00747 -0.00746 -0.90864 D11 -1.01842 0.00034 0.00000 -0.01228 -0.01231 -1.03074 D12 3.12499 0.00044 0.00000 -0.01034 -0.01037 3.11461 D13 1.17454 0.00040 0.00000 -0.00489 -0.00493 1.16961 D14 0.34197 -0.00022 0.00000 0.00522 0.00520 0.34717 D15 2.48776 -0.00029 0.00000 0.00232 0.00228 2.49004 D16 -1.81601 -0.00029 0.00000 0.00871 0.00869 -1.80731 D17 -2.70635 -0.00012 0.00000 0.03603 0.03605 -2.67030 D18 -0.56057 -0.00018 0.00000 0.03313 0.03313 -0.52743 D19 1.41885 -0.00019 0.00000 0.03953 0.03955 1.45840 D20 1.50159 0.00004 0.00000 0.03164 0.03170 1.53329 D21 -2.63581 -0.00002 0.00000 0.02874 0.02878 -2.60703 D22 -0.65639 -0.00003 0.00000 0.03513 0.03519 -0.62120 D23 -0.84043 0.00017 0.00000 -0.01514 -0.01512 -0.85556 D24 1.20403 0.00019 0.00000 -0.01408 -0.01408 1.18995 D25 -3.01720 0.00015 0.00000 -0.01324 -0.01324 -3.03044 D26 -2.93844 0.00016 0.00000 -0.01372 -0.01370 -2.95214 D27 -0.89398 0.00019 0.00000 -0.01265 -0.01265 -0.90663 D28 1.16798 0.00015 0.00000 -0.01181 -0.01181 1.15616 D29 1.29644 0.00022 0.00000 -0.01447 -0.01444 1.28200 D30 -2.94229 0.00024 0.00000 -0.01340 -0.01339 -2.95568 D31 -0.88033 0.00020 0.00000 -0.01256 -0.01255 -0.89288 D32 1.00038 0.00013 0.00000 0.00263 0.00260 1.00298 D33 -1.13177 0.00019 0.00000 0.00522 0.00521 -1.12656 D34 3.11710 0.00013 0.00000 0.00381 0.00379 3.12089 D35 -1.03792 0.00006 0.00000 0.00162 0.00161 -1.03631 D36 3.11312 0.00012 0.00000 0.00421 0.00422 3.11733 D37 1.07880 0.00005 0.00000 0.00280 0.00279 1.08159 D38 -3.11650 0.00005 0.00000 0.00141 0.00140 -3.11510 D39 1.03454 0.00011 0.00000 0.00400 0.00401 1.03855 D40 -0.99978 0.00005 0.00000 0.00259 0.00258 -0.99719 D41 -3.13473 0.00017 0.00000 0.02509 0.02509 -3.10964 D42 -1.04018 0.00016 0.00000 0.02506 0.02506 -1.01512 D43 1.05691 0.00017 0.00000 0.02490 0.02491 1.08181 D44 0.98827 0.00008 0.00000 0.02657 0.02656 1.01483 D45 3.08281 0.00007 0.00000 0.02654 0.02653 3.10935 D46 -1.10328 0.00008 0.00000 0.02638 0.02638 -1.07691 D47 -1.08465 0.00012 0.00000 0.02613 0.02613 -1.05853 D48 1.00990 0.00011 0.00000 0.02610 0.02609 1.03599 D49 3.10698 0.00012 0.00000 0.02594 0.02594 3.13292 D50 -0.62900 -0.00014 0.00000 0.02169 0.02168 -0.60733 D51 1.43991 -0.00024 0.00000 0.01680 0.01678 1.45669 D52 -2.79538 -0.00023 0.00000 0.01468 0.01468 -2.78070 D53 1.50314 -0.00020 0.00000 0.01934 0.01932 1.52246 D54 -2.71113 -0.00031 0.00000 0.01444 0.01442 -2.69671 D55 -0.66323 -0.00030 0.00000 0.01232 0.01232 -0.65092 D56 -2.75613 -0.00018 0.00000 0.02009 0.02009 -2.73603 D57 -0.68721 -0.00029 0.00000 0.01520 0.01519 -0.67201 D58 1.36069 -0.00028 0.00000 0.01308 0.01309 1.37378 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.069659 0.001800 NO RMS Displacement 0.015505 0.001200 NO Predicted change in Energy= 1.030541D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021642 0.011655 -0.001109 2 6 0 0.013142 -0.026688 1.387256 3 6 0 1.279444 -0.095546 2.190254 4 6 0 2.505575 0.366515 1.385520 5 6 0 2.538425 -0.329985 0.018038 6 6 0 1.267929 -0.082366 -0.806652 7 1 0 1.312070 0.871395 -1.349289 8 1 0 1.132341 -0.839159 -1.583786 9 1 0 2.674599 -1.406650 0.161277 10 1 0 3.399529 0.019662 -0.553530 11 1 0 2.393733 1.443391 1.211477 12 6 0 3.794529 0.137422 2.173708 13 1 0 4.659774 0.496298 1.612511 14 1 0 3.771344 0.664594 3.130101 15 1 0 3.943043 -0.926594 2.378579 16 1 0 1.126944 0.519565 3.080191 17 1 0 1.416566 -1.117636 2.559658 18 1 0 -0.937993 0.111018 1.892440 19 1 0 -0.925013 0.155362 -0.513831 20 1 0 -0.207909 -1.105985 0.712317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388920 0.000000 3 C 2.528958 1.501022 0.000000 4 C 2.866808 2.523258 1.537691 0.000000 5 C 2.539937 2.888563 2.521610 1.534992 0.000000 6 C 1.486933 2.528007 2.996957 2.557124 1.534793 7 H 2.054737 3.159501 3.669388 3.026308 2.194731 8 H 2.112440 3.277164 3.849413 3.486575 2.191386 9 H 3.012663 3.238930 2.789659 2.161355 1.094655 10 H 3.422770 3.903385 3.469349 2.163187 1.091074 11 H 3.024409 2.803435 2.137282 1.096568 2.142450 12 C 4.356641 3.865789 2.525906 1.528112 2.538342 13 H 4.934665 4.681393 3.480043 2.170010 2.779426 14 H 4.928597 4.199936 2.769601 2.175910 3.492021 15 H 4.681946 4.151707 2.796582 2.173618 2.810880 16 H 3.312714 2.098803 1.092522 2.189967 3.477182 17 H 3.127082 2.129388 1.095413 2.183402 2.887697 18 H 2.125159 1.085741 2.246862 3.490044 3.974084 19 H 1.086136 2.127771 3.497808 3.926965 3.537492 20 H 1.345656 1.292009 2.327553 3.159818 2.937099 6 7 8 9 10 6 C 0.000000 7 H 1.098209 0.000000 8 H 1.093186 1.735882 0.000000 9 H 2.160865 3.054142 2.397050 0.000000 10 H 2.149000 2.390851 2.634225 1.752381 0.000000 11 H 2.769154 2.838080 3.822910 3.050334 2.480701 12 C 3.913383 4.371823 4.707411 2.772775 2.758210 13 H 4.206164 4.485542 4.943940 3.109375 2.550909 14 H 4.724729 5.114268 5.607704 3.782435 3.758101 15 H 4.244368 4.904262 4.858809 2.599198 3.128589 16 H 3.935702 4.447286 4.857864 3.824343 4.314913 17 H 3.525042 4.387144 4.162507 2.723675 3.862322 18 H 3.491216 4.018677 4.156112 4.283814 4.980483 19 H 2.225141 2.493037 2.523209 3.981565 4.326853 20 H 2.352267 3.235829 2.671994 2.950067 3.985355 11 12 13 14 15 11 H 0.000000 12 C 2.143285 0.000000 13 H 2.488525 1.091963 0.000000 14 H 2.487058 1.092307 1.766554 0.000000 15 H 3.062567 1.093691 1.767819 1.768091 0.000000 16 H 2.439324 2.843194 3.825639 2.648844 3.242538 17 H 3.054719 2.716401 3.744365 3.007777 2.540152 18 H 3.652305 4.740947 5.617989 4.900623 5.013730 19 H 3.955981 5.431139 5.985601 5.966015 5.764949 20 H 3.676550 4.438607 5.203076 4.981474 4.476496 16 17 18 19 20 16 H 0.000000 17 H 1.742201 0.000000 18 H 2.416946 2.738379 0.000000 19 H 4.154536 4.068152 2.406715 0.000000 20 H 3.167187 2.460025 1.845754 1.899651 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.890972 0.076301 -0.136025 2 6 0 -1.179787 1.262530 -0.008834 3 6 0 0.313272 1.283978 0.144075 4 6 0 0.967096 -0.022019 -0.336945 5 6 0 0.246770 -1.233562 0.270915 6 6 0 -1.251212 -1.263912 -0.061828 7 1 0 -1.442300 -1.709964 -1.047012 8 1 0 -1.812164 -1.886953 0.639749 9 1 0 0.377558 -1.227030 1.357708 10 1 0 0.704015 -2.155177 -0.092398 11 1 0 0.841088 -0.067484 -1.425300 12 6 0 2.462906 -0.031637 -0.024552 13 1 0 2.929577 -0.946189 -0.396298 14 1 0 2.968731 0.817463 -0.489639 15 1 0 2.636908 0.021517 1.053899 16 1 0 0.679181 2.147487 -0.416343 17 1 0 0.565276 1.485048 1.190973 18 1 0 -1.721254 2.194671 -0.138290 19 1 0 -2.956577 0.138734 -0.336721 20 1 0 -1.778482 0.757799 1.018833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734430 2.2577168 1.6073341 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.1826493831 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.890972 0.076301 -0.136025 2 C 2 1.9255 1.100 -1.179787 1.262530 -0.008834 3 C 3 1.9255 1.100 0.313272 1.283978 0.144075 4 C 4 1.9255 1.100 0.967096 -0.022019 -0.336945 5 C 5 1.9255 1.100 0.246770 -1.233562 0.270915 6 C 6 1.9255 1.100 -1.251212 -1.263912 -0.061828 7 H 7 1.4430 1.100 -1.442300 -1.709964 -1.047012 8 H 8 1.4430 1.100 -1.812164 -1.886953 0.639749 9 H 9 1.4430 1.100 0.377558 -1.227030 1.357708 10 H 10 1.4430 1.100 0.704015 -2.155177 -0.092398 11 H 11 1.4430 1.100 0.841088 -0.067484 -1.425300 12 C 12 1.9255 1.100 2.462906 -0.031637 -0.024552 13 H 13 1.4430 1.100 2.929577 -0.946189 -0.396298 14 H 14 1.4430 1.100 2.968731 0.817463 -0.489639 15 H 15 1.4430 1.100 2.636908 0.021517 1.053899 16 H 16 1.4430 1.100 0.679181 2.147487 -0.416343 17 H 17 1.4430 1.100 0.565276 1.485048 1.190973 18 H 18 1.4430 1.100 -1.721254 2.194671 -0.138290 19 H 19 1.4430 1.100 -2.956577 0.138734 -0.336721 20 H 20 1.4430 1.100 -1.778482 0.757799 1.018833 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.87D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000459 -0.000223 0.000132 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5804643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 822. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1373 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1375 260. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -274.431839898 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000385702 0.000453952 -0.001132414 2 6 0.000222011 -0.000316352 -0.000150459 3 6 -0.000051682 -0.000108928 -0.000310179 4 6 0.000210160 -0.000095953 -0.000124122 5 6 -0.000029962 -0.000079416 -0.000187838 6 6 0.000138403 0.000048964 0.000063880 7 1 0.000082715 0.000429190 0.000678654 8 1 0.000029901 0.000469641 -0.000487267 9 1 -0.000316171 0.000058713 0.000383256 10 1 0.000091640 -0.000409510 -0.000128471 11 1 0.000073841 0.000049808 0.000157471 12 6 -0.000006514 -0.000080446 -0.000101825 13 1 -0.000019012 0.000113836 0.000038266 14 1 -0.000062721 -0.000046154 0.000048817 15 1 0.000042522 0.000008987 -0.000074402 16 1 -0.000046733 0.000424443 -0.000299634 17 1 -0.000150035 0.000100934 0.000431781 18 1 -0.000092001 -0.000403069 0.000110029 19 1 -0.000006271 -0.000549770 -0.000019498 20 1 0.000275612 -0.000068872 0.001103954 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132414 RMS 0.000315354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652877 RMS 0.000167493 Search for a saddle point. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00042 0.00261 0.00396 0.00783 0.00936 Eigenvalues --- 0.01668 0.02674 0.02793 0.03088 0.03569 Eigenvalues --- 0.03731 0.03832 0.04029 0.04159 0.04353 Eigenvalues --- 0.04494 0.04525 0.04928 0.05390 0.06224 Eigenvalues --- 0.06922 0.07292 0.07710 0.08954 0.09966 Eigenvalues --- 0.10857 0.10945 0.11663 0.12201 0.13387 Eigenvalues --- 0.14531 0.14890 0.15995 0.19114 0.19945 Eigenvalues --- 0.24545 0.24832 0.25303 0.28935 0.29270 Eigenvalues --- 0.29835 0.32202 0.32362 0.32550 0.32711 Eigenvalues --- 0.33010 0.33244 0.33738 0.33850 0.33986 Eigenvalues --- 0.34196 0.35376 0.35473 0.40323 Eigenvectors required to have negative eigenvalues: R4 D19 D22 D6 R7 1 -0.26811 -0.26109 -0.24806 0.24228 0.23953 D5 D17 D18 D20 D4 1 0.23229 -0.23124 -0.21925 -0.21822 0.20810 RFO step: Lambda0=9.115418055D-04 Lambda=-2.60561590D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02460819 RMS(Int)= 0.00080515 Iteration 2 RMS(Cart)= 0.00069236 RMS(Int)= 0.00027275 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00027275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62468 0.00007 0.00000 0.00049 0.00143 2.62611 R2 2.80990 0.00002 0.00000 -0.01449 -0.01446 2.79544 R3 2.05250 -0.00006 0.00000 0.00040 0.00040 2.05290 R4 2.54292 0.00065 0.00000 0.10558 0.10498 2.64791 R5 2.83652 -0.00026 0.00000 0.01293 0.01304 2.84956 R6 2.05175 0.00008 0.00000 -0.00039 -0.00039 2.05136 R7 2.44154 -0.00033 0.00000 -0.09561 -0.09585 2.34570 R8 2.90582 -0.00004 0.00000 0.00049 0.00047 2.90628 R9 2.06457 0.00001 0.00000 -0.00137 -0.00137 2.06320 R10 2.07003 0.00003 0.00000 -0.00179 -0.00179 2.06825 R11 2.90071 -0.00009 0.00000 -0.00031 -0.00042 2.90029 R12 2.07221 0.00001 0.00000 0.00029 0.00029 2.07251 R13 2.88771 -0.00007 0.00000 -0.00047 -0.00047 2.88724 R14 2.90034 0.00002 0.00000 -0.00128 -0.00139 2.89895 R15 2.06860 -0.00004 0.00000 -0.00038 -0.00038 2.06822 R16 2.06183 0.00000 0.00000 -0.00013 -0.00013 2.06170 R17 2.07531 0.00004 0.00000 0.00285 0.00285 2.07817 R18 2.06582 0.00001 0.00000 0.00110 0.00110 2.06692 R19 2.06351 0.00000 0.00000 -0.00000 -0.00000 2.06351 R20 2.06416 0.00001 0.00000 0.00015 0.00015 2.06431 R21 2.06678 0.00000 0.00000 -0.00002 -0.00002 2.06676 A1 2.14708 -0.00004 0.00000 0.00274 0.00237 2.14945 A2 2.06030 0.00001 0.00000 0.00071 0.00009 2.06039 A3 2.07505 0.00003 0.00000 -0.00133 -0.00183 2.07322 A4 1.95809 0.00010 0.00000 0.01183 0.01126 1.96935 A5 1.78389 0.00008 0.00000 -0.00013 0.00008 1.78397 A6 2.13041 -0.00004 0.00000 -0.00500 -0.00597 2.12444 A7 2.05665 0.00009 0.00000 -0.00281 -0.00398 2.05267 A8 2.08971 -0.00006 0.00000 -0.00103 -0.00200 2.08772 A9 1.96652 -0.00014 0.00000 -0.00285 -0.00337 1.96316 A10 1.77127 -0.00009 0.00000 0.00732 0.00767 1.77894 A11 1.95945 0.00020 0.00000 -0.00244 -0.00214 1.95731 A12 1.86731 -0.00003 0.00000 0.00138 0.00134 1.86864 A13 1.90584 -0.00017 0.00000 0.00598 0.00579 1.91163 A14 1.94810 -0.00012 0.00000 -0.00461 -0.00481 1.94329 A15 1.93590 0.00006 0.00000 -0.00716 -0.00713 1.92877 A16 1.84223 0.00005 0.00000 0.00796 0.00798 1.85020 A17 1.92511 -0.00002 0.00000 -0.00141 -0.00124 1.92387 A18 1.87217 -0.00001 0.00000 0.00231 0.00226 1.87442 A19 1.93650 0.00001 0.00000 0.00007 -0.00001 1.93649 A20 1.88219 -0.00000 0.00000 0.00081 0.00072 1.88291 A21 1.95350 0.00003 0.00000 -0.00201 -0.00202 1.95148 A22 1.89138 -0.00001 0.00000 0.00049 0.00054 1.89192 A23 1.96901 -0.00003 0.00000 -0.00054 -0.00088 1.96813 A24 1.90962 -0.00003 0.00000 -0.00206 -0.00185 1.90777 A25 1.91577 0.00002 0.00000 0.00358 0.00357 1.91934 A26 1.90919 -0.00001 0.00000 -0.00235 -0.00227 1.90692 A27 1.89666 0.00005 0.00000 0.00071 0.00083 1.89749 A28 1.86039 0.00001 0.00000 0.00074 0.00069 1.86108 A29 1.99646 -0.00000 0.00000 0.00471 0.00465 2.00111 A30 1.81982 0.00002 0.00000 -0.01148 -0.01136 1.80846 A31 1.90174 -0.00004 0.00000 0.00349 0.00333 1.90507 A32 1.95233 0.00002 0.00000 0.00138 0.00131 1.95364 A33 1.95300 -0.00003 0.00000 0.00672 0.00677 1.95977 A34 1.82860 0.00004 0.00000 -0.00693 -0.00694 1.82166 A35 1.93265 -0.00001 0.00000 0.00092 0.00092 1.93357 A36 1.94052 -0.00002 0.00000 -0.00044 -0.00044 1.94008 A37 1.93586 -0.00001 0.00000 -0.00092 -0.00092 1.93494 A38 1.88409 0.00001 0.00000 0.00007 0.00007 1.88416 A39 1.88431 0.00001 0.00000 0.00063 0.00063 1.88495 A40 1.88430 0.00001 0.00000 -0.00024 -0.00024 1.88407 D1 0.05666 0.00003 0.00000 0.05761 0.05760 0.11426 D2 3.07638 -0.00003 0.00000 -0.02619 -0.02618 3.05021 D3 -3.04278 -0.00005 0.00000 -0.00173 -0.00171 -3.04449 D4 -0.02306 -0.00010 0.00000 -0.08553 -0.08549 -0.10854 D5 0.07509 0.00024 0.00000 -0.05353 -0.05339 0.02170 D6 -2.06274 0.00021 0.00000 -0.05000 -0.04981 -2.11255 D7 2.27544 0.00017 0.00000 -0.03819 -0.03801 2.23743 D8 -3.10899 0.00032 0.00000 0.00634 0.00638 -3.10261 D9 1.03636 0.00028 0.00000 0.00986 0.00995 1.04631 D10 -0.90864 0.00024 0.00000 0.02168 0.02176 -0.88688 D11 -1.03074 0.00054 0.00000 0.01529 0.01479 -1.01595 D12 3.11461 0.00050 0.00000 0.01881 0.01837 3.13298 D13 1.16961 0.00047 0.00000 0.03063 0.03017 1.19978 D14 0.34717 -0.00025 0.00000 -0.02734 -0.02750 0.31967 D15 2.49004 -0.00030 0.00000 -0.03370 -0.03393 2.45611 D16 -1.80731 -0.00034 0.00000 -0.02080 -0.02105 -1.82837 D17 -2.67030 -0.00020 0.00000 0.05813 0.05806 -2.61224 D18 -0.52743 -0.00025 0.00000 0.05177 0.05162 -0.47581 D19 1.45840 -0.00029 0.00000 0.06467 0.06450 1.52290 D20 1.53329 0.00009 0.00000 0.05123 0.05190 1.58519 D21 -2.60703 0.00004 0.00000 0.04488 0.04547 -2.56156 D22 -0.62120 -0.00000 0.00000 0.05777 0.05834 -0.56285 D23 -0.85556 0.00021 0.00000 -0.00124 -0.00112 -0.85668 D24 1.18995 0.00018 0.00000 0.00031 0.00036 1.19031 D25 -3.03044 0.00017 0.00000 0.00232 0.00236 -3.02808 D26 -2.95214 0.00019 0.00000 0.00194 0.00200 -2.95014 D27 -0.90663 0.00017 0.00000 0.00348 0.00349 -0.90314 D28 1.15616 0.00016 0.00000 0.00549 0.00549 1.16165 D29 1.28200 0.00017 0.00000 -0.00046 -0.00033 1.28167 D30 -2.95568 0.00015 0.00000 0.00109 0.00115 -2.95453 D31 -0.89288 0.00014 0.00000 0.00310 0.00315 -0.88973 D32 1.00298 -0.00003 0.00000 0.00220 0.00220 1.00518 D33 -1.12656 0.00003 0.00000 0.00705 0.00702 -1.11954 D34 3.12089 0.00003 0.00000 0.00529 0.00521 3.12610 D35 -1.03631 0.00001 0.00000 -0.00026 -0.00023 -1.03655 D36 3.11733 0.00007 0.00000 0.00458 0.00458 3.12192 D37 1.08159 0.00006 0.00000 0.00282 0.00278 1.08437 D38 -3.11510 0.00000 0.00000 -0.00019 -0.00016 -3.11526 D39 1.03855 0.00006 0.00000 0.00466 0.00466 1.04321 D40 -0.99719 0.00005 0.00000 0.00290 0.00286 -0.99434 D41 -3.10964 0.00007 0.00000 0.05789 0.05797 -3.05167 D42 -1.01512 0.00007 0.00000 0.05830 0.05838 -0.95674 D43 1.08181 0.00006 0.00000 0.05709 0.05717 1.13899 D44 1.01483 0.00006 0.00000 0.06113 0.06105 1.07588 D45 3.10935 0.00006 0.00000 0.06155 0.06146 -3.11238 D46 -1.07691 0.00006 0.00000 0.06034 0.06025 -1.01665 D47 -1.05853 0.00005 0.00000 0.06103 0.06103 -0.99749 D48 1.03599 0.00005 0.00000 0.06144 0.06144 1.09743 D49 3.13292 0.00005 0.00000 0.06023 0.06024 -3.09002 D50 -0.60733 -0.00026 0.00000 0.02285 0.02264 -0.58468 D51 1.45669 -0.00023 0.00000 0.01221 0.01206 1.46876 D52 -2.78070 -0.00018 0.00000 0.00878 0.00862 -2.77208 D53 1.52246 -0.00032 0.00000 0.01817 0.01806 1.54052 D54 -2.69671 -0.00029 0.00000 0.00753 0.00748 -2.68923 D55 -0.65092 -0.00025 0.00000 0.00410 0.00404 -0.64687 D56 -2.73603 -0.00030 0.00000 0.01816 0.01810 -2.71793 D57 -0.67201 -0.00027 0.00000 0.00752 0.00752 -0.66449 D58 1.37378 -0.00022 0.00000 0.00409 0.00408 1.37786 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.123640 0.001800 NO RMS Displacement 0.024601 0.001200 NO Predicted change in Energy= 2.083974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029769 0.030458 -0.008460 2 6 0 0.008973 -0.040768 1.379237 3 6 0 1.279447 -0.104053 2.189006 4 6 0 2.503528 0.365015 1.384735 5 6 0 2.540142 -0.333165 0.018455 6 6 0 1.269551 -0.090791 -0.806277 7 1 0 1.314430 0.857840 -1.360774 8 1 0 1.125740 -0.850784 -1.579617 9 1 0 2.675274 -1.409248 0.165478 10 1 0 3.401087 0.014262 -0.554571 11 1 0 2.388066 1.441528 1.209831 12 6 0 3.793473 0.139985 2.171991 13 1 0 4.650626 0.555932 1.638458 14 1 0 3.744413 0.616409 3.153786 15 1 0 3.975719 -0.927616 2.324155 16 1 0 1.125575 0.514532 3.075404 17 1 0 1.429354 -1.124439 2.555339 18 1 0 -0.936651 0.146210 1.878458 19 1 0 -0.914983 0.166302 -0.527248 20 1 0 -0.223819 -1.101341 0.777745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389679 0.000000 3 C 2.531530 1.507924 0.000000 4 C 2.858742 2.527350 1.537938 0.000000 5 C 2.536714 2.888605 2.520543 1.534769 0.000000 6 C 1.479282 2.523496 2.995329 2.555581 1.534056 7 H 2.040507 3.165340 3.677962 3.032269 2.196165 8 H 2.108620 3.264676 3.844965 3.487671 2.195973 9 H 3.016903 3.233436 2.783260 2.159652 1.094454 10 H 3.415302 3.905007 3.470241 2.165536 1.091005 11 H 3.006147 2.808199 2.139308 1.096723 2.142904 12 C 4.351073 3.870862 2.525900 1.527864 2.536223 13 H 4.933638 4.687024 3.479014 2.170450 2.805182 14 H 4.913422 4.187412 2.743342 2.175439 3.490309 15 H 4.682897 4.173062 2.822483 2.172729 2.780379 16 H 3.308373 2.105265 1.091798 2.186200 3.473402 17 H 3.140970 2.138935 1.094468 2.177760 2.880233 18 H 2.123164 1.085536 2.251702 3.482309 3.972090 19 H 1.086347 2.128675 3.502377 3.921911 3.533432 20 H 1.401211 1.241290 2.290426 3.155482 2.967506 6 7 8 9 10 6 C 0.000000 7 H 1.099719 0.000000 8 H 1.093767 1.732886 0.000000 9 H 2.158400 3.053036 2.399644 0.000000 10 H 2.148915 2.390759 2.641255 1.752614 0.000000 11 H 2.768351 2.846296 3.824811 3.049604 2.485239 12 C 3.910693 4.375089 4.708820 2.770666 2.757519 13 H 4.222161 4.496304 4.975910 3.151765 2.581497 14 H 4.723047 5.132676 5.604927 3.765147 3.772580 15 H 4.221757 4.883546 4.834017 2.565739 3.082921 16 H 3.931233 4.453448 4.851114 3.817088 4.313344 17 H 3.520572 4.390738 4.155109 2.710142 3.854337 18 H 3.483002 4.008293 4.147980 4.289493 4.975240 19 H 2.217238 2.478562 2.511274 3.981478 4.318833 20 H 2.400102 3.282966 2.727864 2.978996 4.019898 11 12 13 14 15 11 H 0.000000 12 C 2.143580 0.000000 13 H 2.467221 1.091962 0.000000 14 H 2.509871 1.092386 1.766663 0.000000 15 H 3.061895 1.093681 1.768218 1.767994 0.000000 16 H 2.435891 2.841499 3.806903 2.621990 3.281384 17 H 3.051837 2.708280 3.747121 2.957734 2.564403 18 H 3.630242 4.739227 5.607418 4.874414 5.048082 19 H 3.943827 5.427351 5.984822 5.955046 5.765945 20 H 3.670807 4.429837 5.219924 4.933873 4.478582 16 17 18 19 20 16 H 0.000000 17 H 1.746131 0.000000 18 H 2.412699 2.769602 0.000000 19 H 4.155026 4.082189 2.405888 0.000000 20 H 3.116272 2.427624 1.809996 1.946184 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.886361 0.068716 -0.154090 2 6 0 -1.187289 1.259321 0.003910 3 6 0 0.313332 1.284242 0.150031 4 6 0 0.965071 -0.020535 -0.337868 5 6 0 0.248832 -1.232447 0.273513 6 6 0 -1.249934 -1.262772 -0.052231 7 1 0 -1.448117 -1.720144 -1.032495 8 1 0 -1.815472 -1.877768 0.653654 9 1 0 0.382000 -1.221417 1.359779 10 1 0 0.704360 -2.155701 -0.087582 11 1 0 0.834222 -0.065569 -1.425826 12 6 0 2.461823 -0.031538 -0.031303 13 1 0 2.938347 -0.916367 -0.458366 14 1 0 2.955730 0.850167 -0.445985 15 1 0 2.638303 -0.040353 1.048009 16 1 0 0.676028 2.145095 -0.415131 17 1 0 0.576020 1.476739 1.194923 18 1 0 -1.724345 2.185586 -0.174950 19 1 0 -2.954135 0.124851 -0.346074 20 1 0 -1.755789 0.824959 1.018275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3747399 2.2586010 1.6091802 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.2584962944 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.886361 0.068716 -0.154090 2 C 2 1.9255 1.100 -1.187289 1.259321 0.003910 3 C 3 1.9255 1.100 0.313332 1.284242 0.150031 4 C 4 1.9255 1.100 0.965071 -0.020535 -0.337868 5 C 5 1.9255 1.100 0.248832 -1.232447 0.273513 6 C 6 1.9255 1.100 -1.249934 -1.262772 -0.052231 7 H 7 1.4430 1.100 -1.448117 -1.720144 -1.032495 8 H 8 1.4430 1.100 -1.815472 -1.877768 0.653654 9 H 9 1.4430 1.100 0.382000 -1.221417 1.359779 10 H 10 1.4430 1.100 0.704360 -2.155701 -0.087582 11 H 11 1.4430 1.100 0.834222 -0.065569 -1.425826 12 C 12 1.9255 1.100 2.461823 -0.031538 -0.031303 13 H 13 1.4430 1.100 2.938347 -0.916367 -0.458366 14 H 14 1.4430 1.100 2.955730 0.850167 -0.445985 15 H 15 1.4430 1.100 2.638303 -0.040353 1.048009 16 H 16 1.4430 1.100 0.676028 2.145095 -0.415131 17 H 17 1.4430 1.100 0.576020 1.476739 1.194923 18 H 18 1.4430 1.100 -1.724345 2.185586 -0.174950 19 H 19 1.4430 1.100 -2.954135 0.124851 -0.346074 20 H 20 1.4430 1.100 -1.755789 0.824959 1.018275 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.69D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000009 -0.000456 -0.000345 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5771307. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1368 1333. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 1375 1285. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -274.431914475 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000236655 0.001076029 -0.002937901 2 6 0.000984647 0.001841840 0.001278276 3 6 0.000059886 -0.000093060 -0.000669186 4 6 -0.000059620 -0.000113320 -0.000082500 5 6 -0.000036083 -0.000251844 -0.000250340 6 6 0.000401996 0.000587943 0.000287052 7 1 0.000091894 0.000476267 0.000344135 8 1 -0.000170805 0.000458496 -0.000509139 9 1 -0.000195859 -0.000006861 0.000293275 10 1 0.000102616 -0.000352827 -0.000101751 11 1 -0.000096131 0.000065541 0.000265076 12 6 0.000075596 -0.000002280 -0.000023522 13 1 0.000021239 -0.000109590 -0.000053622 14 1 0.000059502 0.000131434 -0.000060487 15 1 -0.000017963 0.000033728 0.000124827 16 1 0.000080855 0.000274838 -0.000123179 17 1 -0.000419035 0.000080641 0.000655577 18 1 -0.000273977 -0.000612671 0.000233838 19 1 0.000018626 -0.000246398 -0.000080477 20 1 -0.000390730 -0.003237906 0.001410048 ------------------------------------------------------------------- Cartesian Forces: Max 0.003237906 RMS 0.000732770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002519938 RMS 0.000334892 Search for a saddle point. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00020 0.00241 0.00396 0.00769 0.00873 Eigenvalues --- 0.01660 0.02669 0.02791 0.03080 0.03575 Eigenvalues --- 0.03730 0.03826 0.04029 0.04153 0.04352 Eigenvalues --- 0.04494 0.04525 0.04910 0.05388 0.06222 Eigenvalues --- 0.06918 0.07289 0.07707 0.08935 0.09923 Eigenvalues --- 0.10683 0.10938 0.11667 0.12201 0.13407 Eigenvalues --- 0.14517 0.14877 0.15980 0.19077 0.19921 Eigenvalues --- 0.24520 0.24802 0.25297 0.28933 0.29246 Eigenvalues --- 0.29830 0.32201 0.32362 0.32550 0.32711 Eigenvalues --- 0.33010 0.33243 0.33737 0.33849 0.33985 Eigenvalues --- 0.34196 0.35374 0.35472 0.40165 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D22 D19 1 -0.41352 0.29287 0.27950 -0.25625 -0.25611 D20 D17 D21 D18 D6 1 -0.23682 -0.23668 -0.21770 -0.21756 0.21632 RFO step: Lambda0=8.292589794D-07 Lambda=-3.58447054D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02065119 RMS(Int)= 0.00031186 Iteration 2 RMS(Cart)= 0.00029921 RMS(Int)= 0.00009026 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62611 0.00091 0.00000 0.00392 0.00423 2.63035 R2 2.79544 0.00001 0.00000 -0.00901 -0.00896 2.78648 R3 2.05290 -0.00001 0.00000 0.00031 0.00031 2.05321 R4 2.64791 0.00252 0.00000 0.07961 0.07936 2.72727 R5 2.84956 -0.00039 0.00000 0.00557 0.00558 2.85515 R6 2.05136 0.00024 0.00000 0.00033 0.00033 2.05170 R7 2.34570 0.00147 0.00000 -0.03707 -0.03708 2.30862 R8 2.90628 -0.00006 0.00000 -0.00073 -0.00078 2.90550 R9 2.06320 0.00004 0.00000 0.00007 0.00007 2.06327 R10 2.06825 0.00009 0.00000 -0.00063 -0.00063 2.06761 R11 2.90029 0.00014 0.00000 0.00006 0.00002 2.90031 R12 2.07251 0.00002 0.00000 0.00005 0.00005 2.07256 R13 2.88724 0.00012 0.00000 0.00046 0.00046 2.88770 R14 2.89895 0.00013 0.00000 -0.00273 -0.00275 2.89620 R15 2.06822 0.00003 0.00000 0.00019 0.00019 2.06841 R16 2.06170 0.00002 0.00000 -0.00003 -0.00003 2.06167 R17 2.07817 0.00025 0.00000 0.00273 0.00273 2.08089 R18 2.06692 0.00006 0.00000 0.00055 0.00055 2.06747 R19 2.06351 -0.00001 0.00000 -0.00005 -0.00005 2.06346 R20 2.06431 -0.00001 0.00000 0.00010 0.00010 2.06441 R21 2.06676 0.00000 0.00000 -0.00003 -0.00003 2.06673 A1 2.14945 -0.00006 0.00000 -0.00051 -0.00061 2.14884 A2 2.06039 0.00006 0.00000 0.00023 0.00014 2.06053 A3 2.07322 -0.00000 0.00000 -0.00008 -0.00017 2.07305 A4 1.96935 -0.00003 0.00000 0.00652 0.00640 1.97574 A5 1.78397 0.00019 0.00000 0.00240 0.00241 1.78638 A6 2.12444 -0.00003 0.00000 -0.00113 -0.00159 2.12284 A7 2.05267 0.00009 0.00000 -0.00323 -0.00357 2.04909 A8 2.08772 -0.00006 0.00000 -0.00445 -0.00472 2.08300 A9 1.96316 -0.00039 0.00000 -0.00285 -0.00309 1.96006 A10 1.77894 -0.00011 0.00000 0.00283 0.00293 1.78187 A11 1.95731 0.00012 0.00000 0.00466 0.00456 1.96187 A12 1.86864 0.00011 0.00000 -0.00158 -0.00152 1.86712 A13 1.91163 -0.00030 0.00000 0.00070 0.00070 1.91233 A14 1.94329 -0.00015 0.00000 -0.00493 -0.00493 1.93836 A15 1.92877 0.00029 0.00000 0.00046 0.00050 1.92927 A16 1.85020 -0.00009 0.00000 0.00043 0.00041 1.85061 A17 1.92387 0.00015 0.00000 0.00110 0.00105 1.92492 A18 1.87442 -0.00005 0.00000 0.00064 0.00063 1.87505 A19 1.93649 -0.00005 0.00000 0.00042 0.00046 1.93695 A20 1.88291 -0.00007 0.00000 -0.00153 -0.00154 1.88136 A21 1.95148 -0.00002 0.00000 -0.00045 -0.00041 1.95107 A22 1.89192 0.00003 0.00000 -0.00021 -0.00022 1.89169 A23 1.96813 -0.00004 0.00000 -0.00372 -0.00388 1.96426 A24 1.90777 0.00000 0.00000 0.00074 0.00081 1.90858 A25 1.91934 0.00000 0.00000 0.00247 0.00248 1.92182 A26 1.90692 0.00005 0.00000 -0.00087 -0.00085 1.90607 A27 1.89749 0.00000 0.00000 0.00151 0.00159 1.89908 A28 1.86108 -0.00002 0.00000 0.00006 0.00003 1.86111 A29 2.00111 -0.00007 0.00000 0.00016 0.00010 2.00122 A30 1.80846 0.00009 0.00000 -0.00622 -0.00618 1.80229 A31 1.90507 -0.00015 0.00000 0.00193 0.00189 1.90696 A32 1.95364 0.00010 0.00000 -0.00049 -0.00051 1.95313 A33 1.95977 0.00008 0.00000 0.00666 0.00669 1.96646 A34 1.82166 -0.00005 0.00000 -0.00332 -0.00332 1.81834 A35 1.93357 0.00001 0.00000 0.00059 0.00059 1.93416 A36 1.94008 0.00001 0.00000 -0.00007 -0.00007 1.94001 A37 1.93494 0.00005 0.00000 -0.00010 -0.00010 1.93484 A38 1.88416 -0.00001 0.00000 -0.00013 -0.00013 1.88402 A39 1.88495 -0.00004 0.00000 0.00011 0.00011 1.88506 A40 1.88407 -0.00002 0.00000 -0.00042 -0.00042 1.88364 D1 0.11426 -0.00012 0.00000 0.03008 0.03009 0.14435 D2 3.05021 -0.00012 0.00000 -0.01915 -0.01918 3.03103 D3 -3.04449 0.00006 0.00000 0.00451 0.00454 -3.03995 D4 -0.10854 0.00005 0.00000 -0.04472 -0.04473 -0.15327 D5 0.02170 0.00046 0.00000 0.00583 0.00586 0.02756 D6 -2.11255 0.00032 0.00000 0.01067 0.01071 -2.10185 D7 2.23743 0.00039 0.00000 0.01655 0.01658 2.25401 D8 -3.10261 0.00028 0.00000 0.03157 0.03158 -3.07104 D9 1.04631 0.00014 0.00000 0.03642 0.03643 1.08274 D10 -0.88688 0.00021 0.00000 0.04229 0.04230 -0.84459 D11 -1.01595 0.00052 0.00000 0.04052 0.04041 -0.97554 D12 3.13298 0.00037 0.00000 0.04537 0.04526 -3.10494 D13 1.19978 0.00045 0.00000 0.05124 0.05113 1.25091 D14 0.31967 -0.00027 0.00000 -0.04357 -0.04365 0.27603 D15 2.45611 -0.00031 0.00000 -0.04789 -0.04799 2.40813 D16 -1.82837 -0.00051 0.00000 -0.04788 -0.04796 -1.87633 D17 -2.61224 -0.00028 0.00000 0.00647 0.00642 -2.60583 D18 -0.47581 -0.00032 0.00000 0.00215 0.00208 -0.47373 D19 1.52290 -0.00052 0.00000 0.00216 0.00210 1.52500 D20 1.58519 0.00027 0.00000 0.00859 0.00880 1.59398 D21 -2.56156 0.00023 0.00000 0.00427 0.00446 -2.55710 D22 -0.56285 0.00003 0.00000 0.00428 0.00448 -0.55837 D23 -0.85668 0.00025 0.00000 0.02428 0.02434 -0.83235 D24 1.19031 0.00022 0.00000 0.02342 0.02342 1.21373 D25 -3.02808 0.00020 0.00000 0.02378 0.02379 -3.00429 D26 -2.95014 0.00013 0.00000 0.02654 0.02659 -2.92354 D27 -0.90314 0.00010 0.00000 0.02567 0.02568 -0.87747 D28 1.16165 0.00007 0.00000 0.02603 0.02605 1.18770 D29 1.28167 0.00015 0.00000 0.02880 0.02884 1.31050 D30 -2.95453 0.00012 0.00000 0.02793 0.02792 -2.92660 D31 -0.88973 0.00010 0.00000 0.02829 0.02829 -0.86144 D32 1.00518 0.00007 0.00000 0.00824 0.00819 1.01337 D33 -1.11954 0.00003 0.00000 0.01133 0.01129 -1.10825 D34 3.12610 0.00005 0.00000 0.00941 0.00935 3.13545 D35 -1.03655 0.00008 0.00000 0.00776 0.00776 -1.02879 D36 3.12192 0.00004 0.00000 0.01084 0.01086 3.13278 D37 1.08437 0.00006 0.00000 0.00892 0.00891 1.09328 D38 -3.11526 0.00010 0.00000 0.00926 0.00925 -3.10600 D39 1.04321 0.00006 0.00000 0.01235 0.01235 1.05556 D40 -0.99434 0.00008 0.00000 0.01043 0.01041 -0.98393 D41 -3.05167 -0.00002 0.00000 0.04183 0.04183 -3.00984 D42 -0.95674 -0.00002 0.00000 0.04201 0.04200 -0.91474 D43 1.13899 -0.00001 0.00000 0.04136 0.04136 1.18034 D44 1.07588 -0.00017 0.00000 0.04042 0.04043 1.11631 D45 -3.11238 -0.00017 0.00000 0.04060 0.04060 -3.07177 D46 -1.01665 -0.00015 0.00000 0.03996 0.03996 -0.97669 D47 -0.99749 -0.00009 0.00000 0.04272 0.04272 -0.95478 D48 1.09743 -0.00009 0.00000 0.04289 0.04289 1.14033 D49 -3.09002 -0.00008 0.00000 0.04225 0.04225 -3.04778 D50 -0.58468 -0.00034 0.00000 -0.02366 -0.02371 -0.60839 D51 1.46876 -0.00019 0.00000 -0.03200 -0.03204 1.43672 D52 -2.77208 -0.00014 0.00000 -0.03213 -0.03217 -2.80424 D53 1.54052 -0.00033 0.00000 -0.02583 -0.02587 1.51465 D54 -2.68923 -0.00018 0.00000 -0.03417 -0.03419 -2.72342 D55 -0.64687 -0.00013 0.00000 -0.03430 -0.03432 -0.68120 D56 -2.71793 -0.00032 0.00000 -0.02540 -0.02541 -2.74335 D57 -0.66449 -0.00018 0.00000 -0.03374 -0.03374 -0.69824 D58 1.37786 -0.00012 0.00000 -0.03387 -0.03387 1.34399 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.074367 0.001800 NO RMS Displacement 0.020661 0.001200 NO Predicted change in Energy=-1.888100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032301 0.028867 -0.015101 2 6 0 0.006773 -0.059404 1.373783 3 6 0 1.278334 -0.092869 2.189113 4 6 0 2.504458 0.363935 1.381693 5 6 0 2.536592 -0.340488 0.018498 6 6 0 1.271410 -0.081376 -0.806758 7 1 0 1.317919 0.881691 -1.338637 8 1 0 1.127616 -0.819697 -1.601216 9 1 0 2.653454 -1.418220 0.169777 10 1 0 3.404132 -0.009656 -0.554373 11 1 0 2.396106 1.440152 1.200363 12 6 0 3.794089 0.135212 2.168871 13 1 0 4.647662 0.579776 1.653025 14 1 0 3.732757 0.581169 3.164252 15 1 0 3.991734 -0.933550 2.290467 16 1 0 1.117883 0.550481 3.056558 17 1 0 1.433319 -1.100981 2.585113 18 1 0 -0.938326 0.139281 1.869848 19 1 0 -0.913309 0.145919 -0.537241 20 1 0 -0.215193 -1.123975 0.817098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391920 0.000000 3 C 2.534951 1.510878 0.000000 4 C 2.859172 2.533320 1.537523 0.000000 5 C 2.531606 2.883712 2.521130 1.534779 0.000000 6 C 1.474539 2.520823 2.995901 2.551084 1.532603 7 H 2.032701 3.156262 3.660103 3.012664 2.195610 8 H 2.106072 3.268785 3.862330 3.492052 2.199620 9 H 2.999781 3.209507 2.779430 2.160328 1.094553 10 H 3.414900 3.906701 3.471694 2.167334 1.090989 11 H 3.009427 2.826244 2.139438 1.096752 2.141780 12 C 4.351103 3.874765 2.526154 1.528107 2.536079 13 H 4.938391 4.693014 3.477386 2.171067 2.824036 14 H 4.909857 4.183189 2.725695 2.175643 3.489417 15 H 4.681773 4.181430 2.842456 2.172862 2.762427 16 H 3.299342 2.106718 1.091835 2.182329 3.469347 17 H 3.162360 2.141784 1.094133 2.177507 2.895354 18 H 2.123049 1.085711 2.251534 3.484469 3.966451 19 H 1.086513 2.130897 3.506184 3.925681 3.528068 20 H 1.443208 1.221670 2.275133 3.151054 2.970511 6 7 8 9 10 6 C 0.000000 7 H 1.101161 0.000000 8 H 1.094056 1.732018 0.000000 9 H 2.156576 3.057541 2.413053 0.000000 10 H 2.148801 2.400386 2.633357 1.752701 0.000000 11 H 2.758355 2.814407 3.816390 3.049365 2.489410 12 C 3.907069 4.357897 4.715452 2.776793 2.754835 13 H 4.229271 4.486467 4.993930 3.188868 2.601231 14 H 4.718698 5.118375 5.608821 3.758900 3.779582 15 H 4.209414 4.859505 4.833356 2.554061 3.048274 16 H 3.917656 4.412194 4.855136 3.816709 4.310396 17 H 3.545504 4.397741 4.206891 2.724559 3.864126 18 H 3.477908 3.992016 4.151631 4.268131 4.975537 19 H 2.212985 2.482333 2.495964 3.958309 4.320278 20 H 2.435961 3.319687 2.782798 2.955459 4.027673 11 12 13 14 15 11 H 0.000000 12 C 2.143650 0.000000 13 H 2.452480 1.091935 0.000000 14 H 2.526133 1.092438 1.766596 0.000000 15 H 3.060853 1.093665 1.768256 1.767751 0.000000 16 H 2.422979 2.850002 3.798698 2.617270 3.323893 17 H 3.049893 2.697159 3.745095 2.907309 2.580763 18 H 3.641279 4.741855 5.607523 4.867213 5.062942 19 H 3.955570 5.429803 5.992487 5.956209 5.763735 20 H 3.679745 4.414429 5.220048 4.899281 4.461537 16 17 18 19 20 16 H 0.000000 17 H 1.746164 0.000000 18 H 2.409432 2.770299 0.000000 19 H 4.147868 4.100064 2.407228 0.000000 20 H 3.097754 2.417436 1.796391 1.983490 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.886718 0.063069 -0.154004 2 6 0 -1.191794 1.256743 0.018226 3 6 0 0.314270 1.287072 0.134864 4 6 0 0.965226 -0.023137 -0.337985 5 6 0 0.246251 -1.228815 0.282467 6 6 0 -1.247281 -1.262263 -0.059758 7 1 0 -1.431640 -1.702848 -1.051954 8 1 0 -1.822678 -1.892737 0.624625 9 1 0 0.365991 -1.202242 1.370127 10 1 0 0.706423 -2.156906 -0.059798 11 1 0 0.837049 -0.079820 -1.425745 12 6 0 2.461476 -0.033729 -0.027765 13 1 0 2.945534 -0.901563 -0.480394 14 1 0 2.950452 0.863761 -0.413555 15 1 0 2.635172 -0.074250 1.051258 16 1 0 0.662978 2.134809 -0.458303 17 1 0 0.597425 1.505009 1.169008 18 1 0 -1.729261 2.180171 -0.174586 19 1 0 -2.957982 0.115810 -0.327563 20 1 0 -1.728045 0.857167 1.040601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760323 2.2584442 1.6098652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.2558194696 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.886718 0.063069 -0.154004 2 C 2 1.9255 1.100 -1.191794 1.256743 0.018226 3 C 3 1.9255 1.100 0.314270 1.287072 0.134864 4 C 4 1.9255 1.100 0.965226 -0.023137 -0.337985 5 C 5 1.9255 1.100 0.246251 -1.228815 0.282467 6 C 6 1.9255 1.100 -1.247281 -1.262263 -0.059758 7 H 7 1.4430 1.100 -1.431640 -1.702848 -1.051954 8 H 8 1.4430 1.100 -1.822678 -1.892737 0.624625 9 H 9 1.4430 1.100 0.365991 -1.202242 1.370127 10 H 10 1.4430 1.100 0.706423 -2.156906 -0.059798 11 H 11 1.4430 1.100 0.837049 -0.079820 -1.425745 12 C 12 1.9255 1.100 2.461476 -0.033729 -0.027765 13 H 13 1.4430 1.100 2.945534 -0.901563 -0.480394 14 H 14 1.4430 1.100 2.950452 0.863761 -0.413555 15 H 15 1.4430 1.100 2.635172 -0.074250 1.051258 16 H 16 1.4430 1.100 0.662978 2.134809 -0.458303 17 H 17 1.4430 1.100 0.597425 1.505009 1.169008 18 H 18 1.4430 1.100 -1.729261 2.180171 -0.174586 19 H 19 1.4430 1.100 -2.957982 0.115810 -0.327563 20 H 20 1.4430 1.100 -1.728045 0.857167 1.040601 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.64D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000855 -0.000035 -0.000117 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5804643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1370 280. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 818. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1374 257. Error on total polarization charges = 0.00962 SCF Done: E(RB3LYP) = -274.432235280 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000214427 0.001213432 -0.002877489 2 6 0.000808518 0.001994555 0.000914002 3 6 0.000100138 -0.000200610 -0.000232637 4 6 0.000032169 -0.000132493 -0.000174844 5 6 0.000079199 -0.000142917 -0.000274770 6 6 0.000363697 0.000482767 0.000194204 7 1 0.000018471 0.000380019 0.000192781 8 1 -0.000057222 0.000426035 -0.000419573 9 1 -0.000140443 0.000013619 0.000226323 10 1 0.000051086 -0.000265518 -0.000086305 11 1 -0.000169018 0.000067184 0.000311768 12 6 0.000066259 0.000043462 0.000011161 13 1 0.000044859 -0.000222219 -0.000130008 14 1 0.000114716 0.000265636 -0.000113015 15 1 -0.000114636 0.000023846 0.000240513 16 1 0.000121723 0.000160666 -0.000083049 17 1 -0.000393624 0.000046655 0.000484896 18 1 -0.000302615 -0.000708172 0.000203123 19 1 0.000028957 -0.000067252 -0.000059475 20 1 -0.000437804 -0.003378694 0.001672395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003378694 RMS 0.000735744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002666615 RMS 0.000337197 Search for a saddle point. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00080 0.00184 0.00396 0.00716 0.00828 Eigenvalues --- 0.01658 0.02666 0.02789 0.03074 0.03557 Eigenvalues --- 0.03726 0.03820 0.04024 0.04141 0.04352 Eigenvalues --- 0.04494 0.04525 0.04897 0.05387 0.06221 Eigenvalues --- 0.06916 0.07286 0.07701 0.08910 0.09875 Eigenvalues --- 0.10562 0.10924 0.11660 0.12201 0.13249 Eigenvalues --- 0.14510 0.14867 0.15975 0.19055 0.19915 Eigenvalues --- 0.24521 0.24812 0.25299 0.28931 0.29267 Eigenvalues --- 0.29824 0.32202 0.32362 0.32549 0.32711 Eigenvalues --- 0.33010 0.33243 0.33737 0.33850 0.33984 Eigenvalues --- 0.34196 0.35373 0.35471 0.40033 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D22 D20 1 -0.50882 0.31268 0.30518 -0.23867 -0.22937 D19 D1 D17 D21 D18 1 -0.21642 -0.20982 -0.20712 -0.20492 -0.18267 RFO step: Lambda0=5.279881515D-04 Lambda=-5.48118909D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.04907854 RMS(Int)= 0.00427162 Iteration 2 RMS(Cart)= 0.00325877 RMS(Int)= 0.00102952 Iteration 3 RMS(Cart)= 0.00001771 RMS(Int)= 0.00102936 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00102936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63035 0.00090 0.00000 -0.01147 -0.00810 2.62225 R2 2.78648 0.00013 0.00000 0.02836 0.02819 2.81466 R3 2.05321 -0.00000 0.00000 -0.00096 -0.00096 2.05225 R4 2.72727 0.00267 0.00000 -0.22867 -0.23106 2.49621 R5 2.85515 -0.00013 0.00000 -0.02693 -0.02626 2.82889 R6 2.05170 0.00023 0.00000 -0.00032 -0.00032 2.05137 R7 2.30862 0.00142 0.00000 0.17045 0.16978 2.47840 R8 2.90550 0.00010 0.00000 -0.00030 -0.00013 2.90537 R9 2.06327 0.00001 0.00000 0.00312 0.00312 2.06639 R10 2.06761 0.00007 0.00000 0.00291 0.00291 2.07052 R11 2.90031 0.00016 0.00000 -0.00149 -0.00192 2.89839 R12 2.07256 0.00002 0.00000 -0.00120 -0.00120 2.07136 R13 2.88770 0.00011 0.00000 0.00008 0.00008 2.88778 R14 2.89620 0.00016 0.00000 -0.00102 -0.00168 2.89452 R15 2.06841 0.00001 0.00000 0.00079 0.00079 2.06920 R16 2.06167 -0.00000 0.00000 0.00021 0.00021 2.06188 R17 2.08089 0.00025 0.00000 -0.00625 -0.00625 2.07465 R18 2.06747 0.00002 0.00000 -0.00345 -0.00345 2.06402 R19 2.06346 -0.00000 0.00000 -0.00017 -0.00017 2.06328 R20 2.06441 -0.00001 0.00000 0.00010 0.00010 2.06451 R21 2.06673 0.00001 0.00000 -0.00002 -0.00002 2.06671 A1 2.14884 0.00001 0.00000 -0.00719 -0.00902 2.13982 A2 2.06053 0.00001 0.00000 0.00293 0.00137 2.06190 A3 2.07305 -0.00001 0.00000 0.00801 0.00681 2.07987 A4 1.97574 -0.00003 0.00000 -0.02694 -0.02900 1.94675 A5 1.78638 0.00022 0.00000 -0.00231 -0.00165 1.78473 A6 2.12284 -0.00004 0.00000 0.01813 0.01421 2.13705 A7 2.04909 0.00006 0.00000 0.01476 0.01066 2.05975 A8 2.08300 -0.00000 0.00000 0.00286 -0.00055 2.08245 A9 1.96006 -0.00049 0.00000 0.01346 0.01146 1.97153 A10 1.78187 -0.00015 0.00000 -0.00886 -0.00762 1.77425 A11 1.96187 0.00002 0.00000 0.01398 0.01510 1.97697 A12 1.86712 0.00017 0.00000 -0.01219 -0.01229 1.85483 A13 1.91233 -0.00029 0.00000 -0.01075 -0.01164 1.90069 A14 1.93836 -0.00013 0.00000 0.00787 0.00717 1.94553 A15 1.92927 0.00029 0.00000 0.00961 0.00977 1.93904 A16 1.85061 -0.00009 0.00000 -0.01082 -0.01082 1.83980 A17 1.92492 0.00020 0.00000 -0.00292 -0.00248 1.92244 A18 1.87505 -0.00003 0.00000 0.00015 -0.00005 1.87500 A19 1.93695 -0.00010 0.00000 -0.00066 -0.00081 1.93614 A20 1.88136 -0.00010 0.00000 0.00107 0.00066 1.88202 A21 1.95107 -0.00001 0.00000 0.00315 0.00330 1.95437 A22 1.89169 0.00004 0.00000 -0.00081 -0.00067 1.89103 A23 1.96426 0.00000 0.00000 0.00095 -0.00139 1.96286 A24 1.90858 -0.00001 0.00000 -0.00153 -0.00047 1.90811 A25 1.92182 -0.00000 0.00000 -0.00045 -0.00012 1.92170 A26 1.90607 0.00004 0.00000 0.00137 0.00196 1.90803 A27 1.89908 -0.00002 0.00000 0.00032 0.00115 1.90024 A28 1.86111 -0.00001 0.00000 -0.00072 -0.00108 1.86003 A29 2.00122 -0.00011 0.00000 -0.01379 -0.01534 1.98588 A30 1.80229 0.00007 0.00000 0.01913 0.01991 1.82219 A31 1.90696 -0.00004 0.00000 0.00090 0.00072 1.90768 A32 1.95313 0.00015 0.00000 -0.00792 -0.00783 1.94530 A33 1.96646 0.00003 0.00000 -0.01389 -0.01319 1.95326 A34 1.81834 -0.00008 0.00000 0.02156 0.02125 1.83958 A35 1.93416 0.00002 0.00000 -0.00138 -0.00138 1.93278 A36 1.94001 0.00002 0.00000 0.00119 0.00119 1.94120 A37 1.93484 0.00001 0.00000 -0.00003 -0.00003 1.93481 A38 1.88402 -0.00002 0.00000 -0.00014 -0.00014 1.88388 A39 1.88506 -0.00002 0.00000 0.00041 0.00041 1.88547 A40 1.88364 -0.00001 0.00000 -0.00004 -0.00004 1.88361 D1 0.14435 -0.00011 0.00000 -0.10395 -0.10409 0.04026 D2 3.03103 -0.00006 0.00000 0.05469 0.05492 3.08594 D3 -3.03995 0.00006 0.00000 0.00024 0.00000 -3.03994 D4 -0.15327 0.00011 0.00000 0.15888 0.15901 0.00574 D5 0.02756 0.00039 0.00000 0.14350 0.14370 0.17126 D6 -2.10185 0.00022 0.00000 0.14790 0.14851 -1.95333 D7 2.25401 0.00030 0.00000 0.11446 0.11475 2.36876 D8 -3.07104 0.00021 0.00000 0.03872 0.03870 -3.03233 D9 1.08274 0.00005 0.00000 0.04312 0.04352 1.12626 D10 -0.84459 0.00012 0.00000 0.00968 0.00976 -0.83483 D11 -0.97554 0.00049 0.00000 0.01821 0.01659 -0.95894 D12 -3.10494 0.00032 0.00000 0.02261 0.02141 -3.08353 D13 1.25091 0.00040 0.00000 -0.01083 -0.01235 1.23856 D14 0.27603 -0.00025 0.00000 0.01016 0.00933 0.28536 D15 2.40813 -0.00028 0.00000 0.02037 0.01921 2.42734 D16 -1.87633 -0.00044 0.00000 -0.00412 -0.00526 -1.88159 D17 -2.60583 -0.00031 0.00000 -0.15322 -0.15330 -2.75913 D18 -0.47373 -0.00034 0.00000 -0.14301 -0.14341 -0.61714 D19 1.52500 -0.00049 0.00000 -0.16750 -0.16789 1.35711 D20 1.59398 0.00033 0.00000 -0.15493 -0.15231 1.44168 D21 -2.55710 0.00030 0.00000 -0.14472 -0.14242 -2.69952 D22 -0.55837 0.00014 0.00000 -0.16921 -0.16690 -0.72527 D23 -0.83235 0.00024 0.00000 0.03664 0.03727 -0.79507 D24 1.21373 0.00020 0.00000 0.03642 0.03668 1.25041 D25 -3.00429 0.00018 0.00000 0.03515 0.03539 -2.96890 D26 -2.92354 0.00009 0.00000 0.03722 0.03758 -2.88596 D27 -0.87747 0.00006 0.00000 0.03700 0.03699 -0.84048 D28 1.18770 0.00003 0.00000 0.03573 0.03570 1.22340 D29 1.31050 0.00010 0.00000 0.03969 0.04032 1.35082 D30 -2.92660 0.00006 0.00000 0.03947 0.03973 -2.88687 D31 -0.86144 0.00004 0.00000 0.03821 0.03844 -0.82300 D32 1.01337 0.00007 0.00000 0.00645 0.00629 1.01967 D33 -1.10825 0.00003 0.00000 0.00515 0.00506 -1.10319 D34 3.13545 0.00004 0.00000 0.00719 0.00672 -3.14101 D35 -1.02879 0.00006 0.00000 0.00725 0.00733 -1.02145 D36 3.13278 0.00002 0.00000 0.00595 0.00610 3.13888 D37 1.09328 0.00004 0.00000 0.00799 0.00777 1.10105 D38 -3.10600 0.00008 0.00000 0.00571 0.00578 -3.10022 D39 1.05556 0.00004 0.00000 0.00441 0.00455 1.06011 D40 -0.98393 0.00005 0.00000 0.00645 0.00622 -0.97771 D41 -3.00984 -0.00010 0.00000 0.00274 0.00300 -3.00684 D42 -0.91474 -0.00010 0.00000 0.00242 0.00269 -0.91205 D43 1.18034 -0.00009 0.00000 0.00315 0.00342 1.18376 D44 1.11631 -0.00028 0.00000 0.00473 0.00443 1.12074 D45 -3.07177 -0.00028 0.00000 0.00441 0.00412 -3.06766 D46 -0.97669 -0.00027 0.00000 0.00514 0.00484 -0.97185 D47 -0.95478 -0.00018 0.00000 0.00204 0.00207 -0.95271 D48 1.14033 -0.00017 0.00000 0.00173 0.00176 1.14208 D49 -3.04778 -0.00017 0.00000 0.00245 0.00248 -3.04529 D50 -0.60839 -0.00027 0.00000 -0.09367 -0.09428 -0.70268 D51 1.43672 -0.00015 0.00000 -0.08405 -0.08462 1.35210 D52 -2.80424 -0.00014 0.00000 -0.07120 -0.07164 -2.87589 D53 1.51465 -0.00025 0.00000 -0.09402 -0.09443 1.42022 D54 -2.72342 -0.00013 0.00000 -0.08440 -0.08477 -2.80819 D55 -0.68120 -0.00012 0.00000 -0.07155 -0.07180 -0.75299 D56 -2.74335 -0.00025 0.00000 -0.09396 -0.09401 -2.83736 D57 -0.69824 -0.00013 0.00000 -0.08433 -0.08435 -0.78258 D58 1.34399 -0.00012 0.00000 -0.07149 -0.07137 1.27262 Item Value Threshold Converged? Maximum Force 0.002667 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.244758 0.001800 NO RMS Displacement 0.049670 0.001200 NO Predicted change in Energy= 3.369426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013325 -0.022431 -0.001210 2 6 0 0.013856 -0.039961 1.386311 3 6 0 1.277469 -0.042603 2.188955 4 6 0 2.514466 0.372633 1.375821 5 6 0 2.522947 -0.347934 0.021887 6 6 0 1.267041 -0.055343 -0.804699 7 1 0 1.316904 0.936012 -1.273757 8 1 0 1.148586 -0.761037 -1.629888 9 1 0 2.605088 -1.427362 0.186364 10 1 0 3.401358 -0.053212 -0.554334 11 1 0 2.434507 1.448671 1.182891 12 6 0 3.797576 0.119694 2.166321 13 1 0 4.661207 0.538696 1.646031 14 1 0 3.747870 0.576245 3.157595 15 1 0 3.968980 -0.952417 2.297778 16 1 0 1.106822 0.633399 3.031341 17 1 0 1.412969 -1.034450 2.634350 18 1 0 -0.940413 0.039695 1.897606 19 1 0 -0.940142 0.075548 -0.511807 20 1 0 -0.150703 -1.137574 0.687577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387633 0.000000 3 C 2.528891 1.496984 0.000000 4 C 2.882359 2.534441 1.537456 0.000000 5 C 2.530748 2.872636 2.518060 1.533761 0.000000 6 C 1.489456 2.524130 2.993700 2.548313 1.531716 7 H 2.058472 3.118721 3.598558 2.961724 2.186721 8 H 2.118241 3.302275 3.887971 3.490719 2.188123 9 H 2.954022 3.174781 2.773175 2.159398 1.094972 10 H 3.433025 3.904030 3.469388 2.166430 1.091100 11 H 3.070563 2.849026 2.138878 1.096117 2.140920 12 C 4.363364 3.866580 2.525429 1.528149 2.538100 13 H 4.962970 4.690433 3.475968 2.170043 2.827740 14 H 4.927808 4.178518 2.724723 2.176571 3.491018 15 H 4.668771 4.160090 2.843209 2.172872 2.763348 16 H 3.289714 2.086650 1.093486 2.188654 3.467742 17 H 3.151089 2.122292 1.095672 2.185651 2.920328 18 H 2.125789 1.085540 2.238450 3.509886 3.957706 19 H 1.086006 2.127512 3.496552 3.947875 3.529469 20 H 1.320938 1.311512 2.343667 3.139670 2.866196 6 7 8 9 10 6 C 0.000000 7 H 1.097855 0.000000 8 H 1.092232 1.742164 0.000000 9 H 2.157547 3.062173 2.421602 0.000000 10 H 2.148953 2.416833 2.594767 1.752418 0.000000 11 H 2.752371 2.747175 3.801069 3.048561 2.491667 12 C 3.906559 4.319056 4.712116 2.781302 2.754787 13 H 4.228395 4.457284 4.975887 3.197442 2.603686 14 H 4.717329 5.067140 5.609331 3.761463 3.780834 15 H 4.210769 4.832756 4.839194 2.558093 3.043897 16 H 3.900671 4.320830 4.865516 3.819087 4.312006 17 H 3.578687 4.377813 4.281165 2.751029 3.883842 18 H 3.490607 3.994547 4.177116 4.201331 4.987146 19 H 2.230376 2.532829 2.512522 3.913417 4.343618 20 H 2.325534 3.209433 2.683389 2.815949 3.916034 11 12 13 14 15 11 H 0.000000 12 C 2.142726 0.000000 13 H 2.449642 1.091843 0.000000 14 H 2.526956 1.092490 1.766471 0.000000 15 H 3.059870 1.093656 1.768437 1.767762 0.000000 16 H 2.417474 2.872683 3.815979 2.644681 3.353338 17 H 3.052238 2.690251 3.742006 2.884421 2.579380 18 H 3.726408 4.746278 5.629426 4.884205 5.024596 19 H 4.018174 5.442453 6.020455 5.974334 5.748909 20 H 3.690163 4.399581 5.184881 4.923112 4.427055 16 17 18 19 20 16 H 0.000000 17 H 1.741565 0.000000 18 H 2.414335 2.689793 0.000000 19 H 4.129789 4.082588 2.409679 0.000000 20 H 3.195457 2.499125 1.863806 1.879735 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.898253 0.075022 -0.105961 2 6 0 -1.181958 1.258112 0.006925 3 6 0 0.312021 1.286915 0.097261 4 6 0 0.972577 -0.030442 -0.340921 5 6 0 0.238776 -1.223080 0.284839 6 6 0 -1.244270 -1.263144 -0.096110 7 1 0 -1.386849 -1.644305 -1.115754 8 1 0 -1.812478 -1.937949 0.547901 9 1 0 0.331682 -1.174399 1.374777 10 1 0 0.708459 -2.157541 -0.026095 11 1 0 0.866639 -0.104693 -1.429377 12 6 0 2.462506 -0.033499 -0.001296 13 1 0 2.955625 -0.906904 -0.432710 14 1 0 2.958502 0.859042 -0.389746 15 1 0 2.615028 -0.059012 1.081371 16 1 0 0.640434 2.125152 -0.523396 17 1 0 0.600693 1.551616 1.120539 18 1 0 -1.728401 2.193557 -0.061924 19 1 0 -2.970906 0.138764 -0.263317 20 1 0 -1.746817 0.697361 1.049305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3924869 2.2572203 1.6095615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.4243192423 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.898253 0.075022 -0.105961 2 C 2 1.9255 1.100 -1.181958 1.258112 0.006925 3 C 3 1.9255 1.100 0.312021 1.286915 0.097261 4 C 4 1.9255 1.100 0.972577 -0.030442 -0.340921 5 C 5 1.9255 1.100 0.238776 -1.223080 0.284839 6 C 6 1.9255 1.100 -1.244270 -1.263144 -0.096110 7 H 7 1.4430 1.100 -1.386849 -1.644305 -1.115754 8 H 8 1.4430 1.100 -1.812478 -1.937949 0.547901 9 H 9 1.4430 1.100 0.331682 -1.174399 1.374777 10 H 10 1.4430 1.100 0.708459 -2.157541 -0.026095 11 H 11 1.4430 1.100 0.866639 -0.104693 -1.429377 12 C 12 1.9255 1.100 2.462506 -0.033499 -0.001296 13 H 13 1.4430 1.100 2.955625 -0.906904 -0.432710 14 H 14 1.4430 1.100 2.958502 0.859042 -0.389746 15 H 15 1.4430 1.100 2.615028 -0.059012 1.081371 16 H 16 1.4430 1.100 0.640434 2.125152 -0.523396 17 H 17 1.4430 1.100 0.600693 1.551616 1.120539 18 H 18 1.4430 1.100 -1.728401 2.193557 -0.061924 19 H 19 1.4430 1.100 -2.970906 0.138764 -0.263317 20 H 20 1.4430 1.100 -1.746817 0.697361 1.049305 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.15D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.001287 0.001312 -0.000188 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5829708. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 404. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1394 1069. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1113 740. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -274.432267071 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000617392 0.000315785 -0.001645220 2 6 0.000421802 0.001064786 0.000405646 3 6 0.000248921 -0.000510892 0.000420482 4 6 -0.000043764 0.000016811 -0.000135409 5 6 0.000331297 -0.000217697 -0.000314756 6 6 0.000210907 0.000252512 -0.000417186 7 1 0.000033297 0.000234843 0.000035532 8 1 -0.000125525 0.000379560 -0.000355477 9 1 0.000033083 -0.000072978 0.000113930 10 1 0.000030098 -0.000117539 -0.000030584 11 1 -0.000232430 0.000049564 0.000270499 12 6 -0.000000587 0.000016374 0.000111221 13 1 0.000017796 -0.000242452 -0.000136486 14 1 0.000110487 0.000274789 -0.000116788 15 1 -0.000103186 0.000021065 0.000261906 16 1 0.000159005 -0.000006901 0.000043446 17 1 -0.000254765 0.000091026 0.000633043 18 1 -0.000309783 -0.000668564 0.000003544 19 1 -0.000003268 -0.000221191 0.000004618 20 1 0.000094006 -0.000658901 0.000848038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645220 RMS 0.000382050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921717 RMS 0.000221012 Search for a saddle point. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00068 0.00207 0.00394 0.00585 0.00837 Eigenvalues --- 0.01663 0.02673 0.02762 0.03073 0.03440 Eigenvalues --- 0.03719 0.03795 0.04014 0.04129 0.04352 Eigenvalues --- 0.04495 0.04525 0.04941 0.05389 0.06220 Eigenvalues --- 0.06925 0.07292 0.07692 0.08936 0.09969 Eigenvalues --- 0.10875 0.10949 0.11651 0.12201 0.13030 Eigenvalues --- 0.14543 0.14892 0.16013 0.19118 0.19961 Eigenvalues --- 0.24589 0.24874 0.25304 0.28935 0.29317 Eigenvalues --- 0.29826 0.32203 0.32363 0.32550 0.32710 Eigenvalues --- 0.33010 0.33244 0.33739 0.33851 0.33985 Eigenvalues --- 0.34196 0.35376 0.35471 0.40340 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D22 D19 1 -0.46404 0.29685 0.29214 -0.25295 -0.25264 D20 D17 D21 D18 D6 1 -0.23134 -0.23103 -0.21448 -0.21418 0.20622 RFO step: Lambda0=8.051858092D-08 Lambda=-1.90448414D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01661650 RMS(Int)= 0.00017091 Iteration 2 RMS(Cart)= 0.00018656 RMS(Int)= 0.00003525 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62225 0.00092 0.00000 0.00321 0.00329 2.62554 R2 2.81466 0.00035 0.00000 -0.00271 -0.00268 2.81198 R3 2.05225 -0.00002 0.00000 0.00019 0.00019 2.05244 R4 2.49621 0.00083 0.00000 0.03620 0.03619 2.53240 R5 2.82889 0.00039 0.00000 0.00536 0.00535 2.83424 R6 2.05137 0.00023 0.00000 0.00048 0.00048 2.05186 R7 2.47840 0.00018 0.00000 -0.02393 -0.02399 2.45441 R8 2.90537 0.00033 0.00000 0.00105 0.00103 2.90640 R9 2.06639 0.00001 0.00000 0.00017 0.00017 2.06656 R10 2.07052 0.00014 0.00000 -0.00033 -0.00033 2.07019 R11 2.89839 0.00062 0.00000 0.00205 0.00204 2.90042 R12 2.07136 0.00001 0.00000 0.00005 0.00005 2.07141 R13 2.88778 0.00008 0.00000 0.00030 0.00030 2.88808 R14 2.89452 0.00058 0.00000 0.00014 0.00014 2.89467 R15 2.06920 0.00010 0.00000 0.00048 0.00048 2.06968 R16 2.06188 0.00000 0.00000 -0.00019 -0.00019 2.06169 R17 2.07465 0.00019 0.00000 0.00158 0.00158 2.07623 R18 2.06402 0.00004 0.00000 -0.00000 -0.00000 2.06402 R19 2.06328 -0.00001 0.00000 0.00001 0.00001 2.06329 R20 2.06451 -0.00001 0.00000 -0.00002 -0.00002 2.06448 R21 2.06671 0.00001 0.00000 0.00000 0.00000 2.06671 A1 2.13982 0.00008 0.00000 0.00040 0.00024 2.14006 A2 2.06190 -0.00009 0.00000 -0.00084 -0.00085 2.06105 A3 2.07987 0.00001 0.00000 0.00158 0.00155 2.08142 A4 1.94675 0.00014 0.00000 -0.00176 -0.00177 1.94498 A5 1.78473 0.00012 0.00000 0.00110 0.00106 1.78579 A6 2.13705 0.00031 0.00000 0.00235 0.00225 2.13931 A7 2.05975 -0.00026 0.00000 -0.00337 -0.00338 2.05637 A8 2.08245 -0.00004 0.00000 -0.00022 -0.00021 2.08224 A9 1.97153 -0.00007 0.00000 -0.00473 -0.00484 1.96669 A10 1.77425 -0.00018 0.00000 -0.00184 -0.00180 1.77244 A11 1.97697 -0.00049 0.00000 -0.00180 -0.00193 1.97503 A12 1.85483 0.00030 0.00000 0.00027 0.00031 1.85514 A13 1.90069 0.00007 0.00000 0.00152 0.00155 1.90224 A14 1.94553 0.00005 0.00000 -0.00315 -0.00313 1.94241 A15 1.93904 0.00035 0.00000 0.00470 0.00475 1.94379 A16 1.83980 -0.00026 0.00000 -0.00166 -0.00168 1.83812 A17 1.92244 0.00036 0.00000 0.00321 0.00314 1.92558 A18 1.87500 -0.00001 0.00000 -0.00178 -0.00179 1.87321 A19 1.93614 -0.00029 0.00000 0.00029 0.00033 1.93647 A20 1.88202 -0.00016 0.00000 -0.00312 -0.00311 1.87891 A21 1.95437 0.00001 0.00000 0.00132 0.00134 1.95571 A22 1.89103 0.00008 0.00000 -0.00023 -0.00024 1.89079 A23 1.96286 0.00009 0.00000 -0.00464 -0.00473 1.95814 A24 1.90811 -0.00012 0.00000 0.00271 0.00274 1.91085 A25 1.92170 0.00005 0.00000 0.00033 0.00035 1.92204 A26 1.90803 0.00013 0.00000 0.00056 0.00057 1.90860 A27 1.90024 -0.00013 0.00000 0.00122 0.00126 1.90149 A28 1.86003 -0.00001 0.00000 0.00007 0.00005 1.86008 A29 1.98588 -0.00034 0.00000 -0.00460 -0.00468 1.98120 A30 1.82219 0.00005 0.00000 -0.00143 -0.00141 1.82079 A31 1.90768 0.00012 0.00000 0.00219 0.00222 1.90990 A32 1.94530 0.00021 0.00000 -0.00048 -0.00048 1.94483 A33 1.95326 0.00013 0.00000 0.00643 0.00646 1.95972 A34 1.83958 -0.00015 0.00000 -0.00249 -0.00250 1.83708 A35 1.93278 -0.00003 0.00000 0.00010 0.00010 1.93288 A36 1.94120 -0.00001 0.00000 -0.00052 -0.00052 1.94068 A37 1.93481 0.00007 0.00000 0.00072 0.00072 1.93553 A38 1.88388 0.00000 0.00000 -0.00013 -0.00013 1.88374 A39 1.88547 -0.00003 0.00000 -0.00023 -0.00023 1.88524 A40 1.88361 -0.00001 0.00000 0.00005 0.00005 1.88365 D1 0.04026 -0.00015 0.00000 0.01701 0.01703 0.05729 D2 3.08594 0.00004 0.00000 0.00188 0.00190 3.08784 D3 -3.03994 -0.00014 0.00000 -0.00479 -0.00474 -3.04468 D4 0.00574 0.00006 0.00000 -0.01992 -0.01987 -0.01413 D5 0.17126 0.00017 0.00000 0.01309 0.01313 0.18439 D6 -1.95333 0.00008 0.00000 0.01730 0.01733 -1.93600 D7 2.36876 0.00018 0.00000 0.01991 0.01993 2.38870 D8 -3.03233 0.00015 0.00000 0.03503 0.03506 -2.99727 D9 1.12626 0.00006 0.00000 0.03924 0.03926 1.16552 D10 -0.83483 0.00016 0.00000 0.04185 0.04187 -0.79296 D11 -0.95894 0.00045 0.00000 0.03623 0.03618 -0.92276 D12 -3.08353 0.00035 0.00000 0.04044 0.04038 -3.04315 D13 1.23856 0.00045 0.00000 0.04305 0.04299 1.28155 D14 0.28536 -0.00007 0.00000 -0.03331 -0.03332 0.25203 D15 2.42734 -0.00011 0.00000 -0.03820 -0.03823 2.38911 D16 -1.88159 -0.00023 0.00000 -0.03928 -0.03929 -1.92088 D17 -2.75913 -0.00026 0.00000 -0.01783 -0.01781 -2.77694 D18 -0.61714 -0.00029 0.00000 -0.02272 -0.02272 -0.63986 D19 1.35711 -0.00041 0.00000 -0.02380 -0.02378 1.33333 D20 1.44168 0.00009 0.00000 -0.01091 -0.01088 1.43079 D21 -2.69952 0.00006 0.00000 -0.01580 -0.01579 -2.71531 D22 -0.72527 -0.00006 0.00000 -0.01688 -0.01685 -0.74212 D23 -0.79507 0.00011 0.00000 0.01875 0.01878 -0.77630 D24 1.25041 0.00011 0.00000 0.01574 0.01573 1.26615 D25 -2.96890 0.00005 0.00000 0.01455 0.01455 -2.95435 D26 -2.88596 0.00003 0.00000 0.02194 0.02197 -2.86400 D27 -0.84048 0.00003 0.00000 0.01892 0.01892 -0.82156 D28 1.22340 -0.00003 0.00000 0.01773 0.01774 1.24114 D29 1.35082 0.00010 0.00000 0.02301 0.02302 1.37384 D30 -2.88687 0.00010 0.00000 0.01999 0.01997 -2.86690 D31 -0.82300 0.00004 0.00000 0.01880 0.01879 -0.80421 D32 1.01967 0.00023 0.00000 0.01121 0.01115 1.03082 D33 -1.10319 0.00009 0.00000 0.01169 0.01166 -1.09152 D34 -3.14101 0.00015 0.00000 0.00982 0.00978 -3.13123 D35 -1.02145 0.00013 0.00000 0.01338 0.01337 -1.00809 D36 3.13888 -0.00000 0.00000 0.01387 0.01388 -3.13043 D37 1.10105 0.00005 0.00000 0.01200 0.01200 1.11305 D38 -3.10022 0.00012 0.00000 0.01488 0.01486 -3.08536 D39 1.06011 -0.00001 0.00000 0.01536 0.01537 1.07549 D40 -0.97771 0.00004 0.00000 0.01350 0.01349 -0.96422 D41 -3.00684 -0.00006 0.00000 -0.00824 -0.00825 -3.01509 D42 -0.91205 -0.00008 0.00000 -0.00868 -0.00870 -0.92075 D43 1.18376 -0.00006 0.00000 -0.00849 -0.00850 1.17526 D44 1.12074 -0.00032 0.00000 -0.01358 -0.01357 1.10717 D45 -3.06766 -0.00034 0.00000 -0.01403 -0.01401 -3.08167 D46 -0.97185 -0.00031 0.00000 -0.01384 -0.01382 -0.98567 D47 -0.95271 -0.00019 0.00000 -0.01038 -0.01038 -0.96309 D48 1.14208 -0.00021 0.00000 -0.01082 -0.01082 1.13126 D49 -3.04529 -0.00018 0.00000 -0.01063 -0.01063 -3.05592 D50 -0.70268 -0.00001 0.00000 -0.02427 -0.02428 -0.72696 D51 1.35210 -0.00003 0.00000 -0.02956 -0.02956 1.32254 D52 -2.87589 0.00000 0.00000 -0.02881 -0.02880 -2.90469 D53 1.42022 -0.00001 0.00000 -0.02353 -0.02355 1.39667 D54 -2.80819 -0.00003 0.00000 -0.02881 -0.02883 -2.83702 D55 -0.75299 0.00000 0.00000 -0.02806 -0.02806 -0.78106 D56 -2.83736 -0.00003 0.00000 -0.02246 -0.02246 -2.85982 D57 -0.78258 -0.00005 0.00000 -0.02774 -0.02775 -0.81033 D58 1.27262 -0.00002 0.00000 -0.02699 -0.02698 1.24563 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.071248 0.001800 NO RMS Displacement 0.016631 0.001200 NO Predicted change in Energy=-9.819108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015060 -0.022454 -0.005405 2 6 0 0.013807 -0.053911 1.383614 3 6 0 1.276490 -0.037048 2.192809 4 6 0 2.513946 0.368775 1.374607 5 6 0 2.518761 -0.354525 0.020892 6 6 0 1.268613 -0.041218 -0.806969 7 1 0 1.322321 0.962288 -1.251057 8 1 0 1.149557 -0.723334 -1.651665 9 1 0 2.584254 -1.435480 0.184511 10 1 0 3.403120 -0.072374 -0.552322 11 1 0 2.436172 1.444089 1.176674 12 6 0 3.797926 0.116953 2.164357 13 1 0 4.662970 0.522322 1.635670 14 1 0 3.754629 0.587860 3.149181 15 1 0 3.962301 -0.954364 2.310448 16 1 0 1.101841 0.657242 3.019468 17 1 0 1.412225 -1.017550 2.662173 18 1 0 -0.943612 0.014420 1.891188 19 1 0 -0.940372 0.055256 -0.516025 20 1 0 -0.130297 -1.150680 0.702984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389375 0.000000 3 C 2.534474 1.499816 0.000000 4 C 2.881306 2.535634 1.538000 0.000000 5 C 2.525763 2.867433 2.522152 1.534839 0.000000 6 C 1.488037 2.524550 2.999791 2.545235 1.531791 7 H 2.056769 3.112292 3.586222 2.943865 2.187081 8 H 2.118606 3.309226 3.907311 3.494651 2.192758 9 H 2.938277 3.154961 2.774729 2.162547 1.095228 10 H 3.432283 3.903285 3.472686 2.167556 1.090998 11 H 3.067547 2.855640 2.138028 1.096142 2.139548 12 C 4.363184 3.867598 2.526296 1.528308 2.540275 13 H 4.959130 4.691513 3.477290 2.170261 2.823827 14 H 4.930342 4.186030 2.728797 2.176329 3.493086 15 H 4.670368 4.154569 2.840579 2.173529 2.772306 16 H 3.285260 2.089396 1.093575 2.186966 3.467389 17 H 3.171476 2.125768 1.095496 2.189409 2.939454 18 H 2.125435 1.085795 2.241088 3.513848 3.952486 19 H 1.086104 2.128616 3.501539 3.950329 3.524458 20 H 1.340088 1.298817 2.332124 3.122794 2.848967 6 7 8 9 10 6 C 0.000000 7 H 1.098691 0.000000 8 H 1.092231 1.741165 0.000000 9 H 2.158220 3.066370 2.436606 0.000000 10 H 2.149869 2.426620 2.590531 1.752576 0.000000 11 H 2.739374 2.714162 3.788483 3.049301 2.494810 12 C 3.905281 4.302123 4.720377 2.793356 2.751737 13 H 4.219682 4.436970 4.970140 3.203109 2.593875 14 H 4.714567 5.041668 5.617273 3.775308 3.776320 15 H 4.219962 4.829842 4.864488 2.578777 3.047300 16 H 3.893235 4.287079 4.871114 3.822828 4.311137 17 H 3.606771 4.386481 4.331831 2.772567 3.897435 18 H 3.489568 3.988309 4.180603 4.178611 4.987219 19 H 2.230150 2.546126 2.502736 3.890506 4.345519 20 H 2.338335 3.223819 2.713857 2.778257 3.901739 11 12 13 14 15 11 H 0.000000 12 C 2.142704 0.000000 13 H 2.453357 1.091849 0.000000 14 H 2.522349 1.092478 1.766379 0.000000 15 H 3.060571 1.093656 1.768294 1.767783 0.000000 16 H 2.407376 2.879584 3.822923 2.656863 3.358901 17 H 3.052023 2.688213 3.740622 2.881210 2.574993 18 H 3.738640 4.750507 5.635336 4.897433 5.018197 19 H 4.024318 5.444238 6.020413 5.980003 5.748433 20 H 3.680214 4.378749 5.161806 4.909078 4.401345 16 17 18 19 20 16 H 0.000000 17 H 1.740381 0.000000 18 H 2.422832 2.685023 0.000000 19 H 4.127073 4.097142 2.407562 0.000000 20 H 3.186353 2.497103 1.852233 1.896441 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.898224 0.073977 -0.106148 2 6 0 -1.181427 1.257933 0.015567 3 6 0 0.316359 1.291459 0.085996 4 6 0 0.971708 -0.033710 -0.338136 5 6 0 0.233041 -1.220602 0.295417 6 6 0 -1.244821 -1.262928 -0.105229 7 1 0 -1.371635 -1.628151 -1.133652 8 1 0 -1.823112 -1.949529 0.516966 9 1 0 0.311834 -1.159824 1.386115 10 1 0 0.706911 -2.158146 0.000911 11 1 0 0.864334 -0.117593 -1.425776 12 6 0 2.462216 -0.038957 -0.000374 13 1 0 2.949724 -0.923380 -0.415422 14 1 0 2.962469 0.842934 -0.407218 15 1 0 2.616863 -0.044201 1.082280 16 1 0 0.635356 2.116066 -0.557565 17 1 0 0.619256 1.580575 1.098309 18 1 0 -1.731594 2.192011 -0.045807 19 1 0 -2.973696 0.139056 -0.243069 20 1 0 -1.719824 0.707156 1.061368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3861152 2.2575313 1.6096949 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.3427217269 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.898224 0.073977 -0.106148 2 C 2 1.9255 1.100 -1.181427 1.257933 0.015567 3 C 3 1.9255 1.100 0.316359 1.291459 0.085996 4 C 4 1.9255 1.100 0.971708 -0.033710 -0.338136 5 C 5 1.9255 1.100 0.233041 -1.220602 0.295417 6 C 6 1.9255 1.100 -1.244821 -1.262928 -0.105229 7 H 7 1.4430 1.100 -1.371635 -1.628151 -1.133652 8 H 8 1.4430 1.100 -1.823112 -1.949529 0.516966 9 H 9 1.4430 1.100 0.311834 -1.159824 1.386115 10 H 10 1.4430 1.100 0.706911 -2.158146 0.000911 11 H 11 1.4430 1.100 0.864334 -0.117593 -1.425776 12 C 12 1.9255 1.100 2.462216 -0.038957 -0.000374 13 H 13 1.4430 1.100 2.949724 -0.923380 -0.415422 14 H 14 1.4430 1.100 2.962469 0.842934 -0.407218 15 H 15 1.4430 1.100 2.616863 -0.044201 1.082280 16 H 16 1.4430 1.100 0.635356 2.116066 -0.557565 17 H 17 1.4430 1.100 0.619256 1.580575 1.098309 18 H 18 1.4430 1.100 -1.731594 2.192011 -0.045807 19 H 19 1.4430 1.100 -2.973696 0.139056 -0.243069 20 H 20 1.4430 1.100 -1.719824 0.707156 1.061368 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.25D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001392 -0.000023 0.000751 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5812992. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1388. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1374 250. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1375 256. Error on total polarization charges = 0.00964 SCF Done: E(RB3LYP) = -274.432410073 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000392632 -0.000103891 -0.000594616 2 6 0.000198919 0.000271683 -0.000304573 3 6 -0.000089036 -0.000318048 -0.000384070 4 6 0.000185873 -0.000186964 0.000007705 5 6 0.000146832 0.000084853 -0.000159317 6 6 0.000089170 0.000235312 -0.000006397 7 1 0.000036608 0.000126611 0.000169826 8 1 -0.000004349 0.000100911 -0.000059254 9 1 -0.000041019 0.000046617 0.000094639 10 1 0.000008795 -0.000016035 -0.000021228 11 1 -0.000073935 0.000055130 0.000298532 12 6 -0.000050072 -0.000002335 -0.000010187 13 1 0.000016471 -0.000192207 -0.000125851 14 1 0.000080806 0.000218122 -0.000084125 15 1 -0.000137131 0.000023278 0.000210823 16 1 -0.000018051 0.000097341 -0.000095888 17 1 -0.000143194 0.000009245 0.000140795 18 1 -0.000049760 -0.000436767 0.000099399 19 1 0.000066848 -0.000065290 0.000052956 20 1 0.000168858 0.000052434 0.000770830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770830 RMS 0.000200816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334766 RMS 0.000102275 Search for a saddle point. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00078 0.00161 0.00351 0.00406 0.00830 Eigenvalues --- 0.01639 0.02664 0.02745 0.03039 0.03367 Eigenvalues --- 0.03709 0.03788 0.04002 0.04115 0.04352 Eigenvalues --- 0.04495 0.04525 0.04948 0.05390 0.06217 Eigenvalues --- 0.06925 0.07290 0.07680 0.08931 0.09965 Eigenvalues --- 0.10861 0.10949 0.11658 0.12201 0.13025 Eigenvalues --- 0.14544 0.14891 0.16020 0.19112 0.19963 Eigenvalues --- 0.24595 0.24869 0.25292 0.28935 0.29305 Eigenvalues --- 0.29825 0.32202 0.32364 0.32550 0.32709 Eigenvalues --- 0.33010 0.33244 0.33737 0.33849 0.33985 Eigenvalues --- 0.34196 0.35376 0.35469 0.40344 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D22 D19 1 -0.47097 0.30940 0.30008 -0.25323 -0.24890 D20 D17 D21 D18 D6 1 -0.23043 -0.22610 -0.21357 -0.20924 0.20779 RFO step: Lambda0=2.693996662D-05 Lambda=-2.42551263D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03913941 RMS(Int)= 0.00087562 Iteration 2 RMS(Cart)= 0.00098666 RMS(Int)= 0.00013539 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00013539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62554 -0.00002 0.00000 -0.00180 -0.00180 2.62374 R2 2.81198 0.00012 0.00000 0.00363 0.00363 2.81561 R3 2.05244 -0.00009 0.00000 -0.00064 -0.00064 2.05180 R4 2.53240 0.00033 0.00000 -0.02983 -0.02974 2.50266 R5 2.83424 -0.00023 0.00000 -0.00329 -0.00323 2.83101 R6 2.05186 0.00007 0.00000 0.00001 0.00001 2.05186 R7 2.45441 -0.00033 0.00000 0.00487 0.00484 2.45925 R8 2.90640 -0.00002 0.00000 0.00085 0.00082 2.90722 R9 2.06656 0.00000 0.00000 0.00121 0.00121 2.06777 R10 2.07019 0.00002 0.00000 0.00024 0.00024 2.07043 R11 2.90042 -0.00007 0.00000 -0.00030 -0.00030 2.90012 R12 2.07141 0.00000 0.00000 -0.00049 -0.00049 2.07092 R13 2.88808 -0.00008 0.00000 -0.00041 -0.00041 2.88767 R14 2.89467 0.00010 0.00000 -0.00129 -0.00138 2.89329 R15 2.06968 -0.00002 0.00000 0.00048 0.00048 2.07016 R16 2.06169 0.00001 0.00000 -0.00022 -0.00022 2.06147 R17 2.07623 0.00004 0.00000 -0.00047 -0.00047 2.07575 R18 2.06402 -0.00001 0.00000 -0.00136 -0.00136 2.06266 R19 2.06329 0.00001 0.00000 0.00010 0.00010 2.06339 R20 2.06448 0.00000 0.00000 0.00001 0.00001 2.06449 R21 2.06671 -0.00000 0.00000 -0.00006 -0.00006 2.06665 A1 2.14006 -0.00005 0.00000 -0.00533 -0.00577 2.13429 A2 2.06105 -0.00003 0.00000 0.00041 0.00064 2.06169 A3 2.08142 0.00008 0.00000 0.00481 0.00502 2.08644 A4 1.94498 0.00005 0.00000 -0.01089 -0.01087 1.93410 A5 1.78579 0.00010 0.00000 0.00362 0.00358 1.78937 A6 2.13931 -0.00000 0.00000 0.00565 0.00518 2.14449 A7 2.05637 0.00009 0.00000 0.00237 0.00242 2.05879 A8 2.08224 -0.00008 0.00000 -0.00513 -0.00511 2.07712 A9 1.96669 -0.00017 0.00000 -0.00543 -0.00540 1.96129 A10 1.77244 -0.00007 0.00000 -0.00240 -0.00247 1.76997 A11 1.97503 0.00017 0.00000 0.01028 0.00982 1.98485 A12 1.85514 -0.00003 0.00000 -0.00691 -0.00679 1.84835 A13 1.90224 -0.00016 0.00000 -0.00426 -0.00416 1.89808 A14 1.94241 -0.00008 0.00000 -0.00244 -0.00224 1.94017 A15 1.94379 0.00006 0.00000 0.00471 0.00478 1.94858 A16 1.83812 0.00002 0.00000 -0.00286 -0.00295 1.83517 A17 1.92558 -0.00005 0.00000 0.00201 0.00168 1.92726 A18 1.87321 -0.00001 0.00000 -0.00059 -0.00058 1.87263 A19 1.93647 0.00005 0.00000 -0.00054 -0.00033 1.93614 A20 1.87891 0.00000 0.00000 -0.00078 -0.00070 1.87820 A21 1.95571 0.00003 0.00000 0.00136 0.00148 1.95719 A22 1.89079 -0.00002 0.00000 -0.00164 -0.00172 1.88908 A23 1.95814 0.00001 0.00000 -0.00239 -0.00290 1.95524 A24 1.91085 -0.00003 0.00000 0.00096 0.00109 1.91194 A25 1.92204 -0.00001 0.00000 0.00100 0.00116 1.92320 A26 1.90860 -0.00003 0.00000 -0.00123 -0.00115 1.90745 A27 1.90149 0.00004 0.00000 0.00141 0.00164 1.90314 A28 1.86008 0.00002 0.00000 0.00038 0.00030 1.86038 A29 1.98120 -0.00002 0.00000 -0.00768 -0.00826 1.97294 A30 1.82079 0.00002 0.00000 0.00273 0.00286 1.82365 A31 1.90990 -0.00002 0.00000 0.00333 0.00353 1.91343 A32 1.94483 0.00006 0.00000 -0.00373 -0.00364 1.94119 A33 1.95972 -0.00005 0.00000 -0.00001 0.00021 1.95993 A34 1.83708 0.00002 0.00000 0.00663 0.00654 1.84361 A35 1.93288 -0.00002 0.00000 -0.00068 -0.00068 1.93220 A36 1.94068 0.00000 0.00000 -0.00016 -0.00016 1.94052 A37 1.93553 -0.00001 0.00000 0.00037 0.00037 1.93590 A38 1.88374 0.00001 0.00000 0.00016 0.00016 1.88390 A39 1.88524 0.00001 0.00000 0.00011 0.00011 1.88535 A40 1.88365 0.00001 0.00000 0.00023 0.00023 1.88388 D1 0.05729 -0.00006 0.00000 -0.01113 -0.01130 0.04599 D2 3.08784 0.00005 0.00000 0.01879 0.01873 3.10657 D3 -3.04468 -0.00006 0.00000 -0.00821 -0.00836 -3.05305 D4 -0.01413 0.00005 0.00000 0.02171 0.02167 0.00754 D5 0.18439 0.00011 0.00000 0.06086 0.06078 0.24516 D6 -1.93600 0.00004 0.00000 0.06797 0.06799 -1.86801 D7 2.38870 0.00001 0.00000 0.05769 0.05762 2.44632 D8 -2.99727 0.00010 0.00000 0.05781 0.05770 -2.93957 D9 1.16552 0.00003 0.00000 0.06492 0.06491 1.23044 D10 -0.79296 0.00000 0.00000 0.05464 0.05454 -0.73842 D11 -0.92276 0.00033 0.00000 0.05710 0.05708 -0.86569 D12 -3.04315 0.00026 0.00000 0.06422 0.06429 -2.97886 D13 1.28155 0.00024 0.00000 0.05393 0.05392 1.33547 D14 0.25203 -0.00004 0.00000 -0.04475 -0.04483 0.20720 D15 2.38911 -0.00006 0.00000 -0.04624 -0.04630 2.34281 D16 -1.92088 -0.00012 0.00000 -0.05496 -0.05493 -1.97581 D17 -2.77694 -0.00016 0.00000 -0.07558 -0.07563 -2.85257 D18 -0.63986 -0.00018 0.00000 -0.07706 -0.07710 -0.71696 D19 1.33333 -0.00024 0.00000 -0.08579 -0.08573 1.24760 D20 1.43079 0.00014 0.00000 -0.06347 -0.06359 1.36720 D21 -2.71531 0.00012 0.00000 -0.06496 -0.06507 -2.78038 D22 -0.74212 0.00006 0.00000 -0.07368 -0.07370 -0.81582 D23 -0.77630 0.00009 0.00000 0.04883 0.04887 -0.72743 D24 1.26615 0.00006 0.00000 0.04865 0.04860 1.31474 D25 -2.95435 0.00005 0.00000 0.04601 0.04599 -2.90836 D26 -2.86400 0.00007 0.00000 0.05238 0.05245 -2.81155 D27 -0.82156 0.00004 0.00000 0.05219 0.05217 -0.76938 D28 1.24114 0.00003 0.00000 0.04956 0.04957 1.29070 D29 1.37384 0.00006 0.00000 0.05450 0.05451 1.42835 D30 -2.86690 0.00003 0.00000 0.05431 0.05424 -2.81266 D31 -0.80421 0.00002 0.00000 0.05168 0.05163 -0.75258 D32 1.03082 -0.00010 0.00000 -0.00021 -0.00042 1.03040 D33 -1.09152 -0.00005 0.00000 0.00228 0.00221 -1.08931 D34 -3.13123 -0.00005 0.00000 0.00067 0.00052 -3.13071 D35 -1.00809 -0.00006 0.00000 -0.00015 -0.00022 -1.00831 D36 -3.13043 -0.00000 0.00000 0.00234 0.00240 -3.12802 D37 1.11305 -0.00000 0.00000 0.00073 0.00071 1.11376 D38 -3.08536 -0.00005 0.00000 0.00156 0.00147 -3.08389 D39 1.07549 0.00000 0.00000 0.00405 0.00409 1.07958 D40 -0.96422 0.00000 0.00000 0.00244 0.00240 -0.96182 D41 -3.01509 -0.00017 0.00000 -0.04414 -0.04424 -3.05933 D42 -0.92075 -0.00016 0.00000 -0.04450 -0.04460 -0.96534 D43 1.17526 -0.00016 0.00000 -0.04407 -0.04416 1.13109 D44 1.10717 -0.00016 0.00000 -0.04736 -0.04726 1.05991 D45 -3.08167 -0.00016 0.00000 -0.04772 -0.04762 -3.12929 D46 -0.98567 -0.00016 0.00000 -0.04729 -0.04719 -1.03285 D47 -0.96309 -0.00017 0.00000 -0.04616 -0.04617 -1.00926 D48 1.13126 -0.00017 0.00000 -0.04652 -0.04653 1.08473 D49 -3.05592 -0.00017 0.00000 -0.04609 -0.04610 -3.10202 D50 -0.72696 -0.00006 0.00000 -0.05457 -0.05449 -0.78145 D51 1.32254 -0.00002 0.00000 -0.05880 -0.05881 1.26373 D52 -2.90469 0.00002 0.00000 -0.05292 -0.05284 -2.95753 D53 1.39667 -0.00012 0.00000 -0.05580 -0.05582 1.34085 D54 -2.83702 -0.00007 0.00000 -0.06004 -0.06014 -2.89716 D55 -0.78106 -0.00003 0.00000 -0.05415 -0.05417 -0.83523 D56 -2.85982 -0.00009 0.00000 -0.05524 -0.05518 -2.91500 D57 -0.81033 -0.00004 0.00000 -0.05947 -0.05950 -0.86983 D58 1.24563 -0.00001 0.00000 -0.05358 -0.05353 1.19211 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.142334 0.001800 NO RMS Displacement 0.039087 0.001200 NO Predicted change in Energy=-1.210531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009736 -0.045499 -0.006909 2 6 0 0.014584 -0.070184 1.381287 3 6 0 1.273386 -0.008626 2.191194 4 6 0 2.518626 0.371754 1.371760 5 6 0 2.510786 -0.351960 0.018462 6 6 0 1.266422 -0.013124 -0.806702 7 1 0 1.316275 1.011739 -1.198803 8 1 0 1.161258 -0.657796 -1.681193 9 1 0 2.553198 -1.434419 0.181452 10 1 0 3.400643 -0.088151 -0.554763 11 1 0 2.461359 1.447876 1.172653 12 6 0 3.797112 0.099241 2.163131 13 1 0 4.673532 0.447001 1.612498 14 1 0 3.780879 0.611360 3.128006 15 1 0 3.918850 -0.971069 2.351883 16 1 0 1.084267 0.721173 2.984251 17 1 0 1.406631 -0.965299 2.708317 18 1 0 -0.942489 -0.059534 1.893985 19 1 0 -0.949219 -0.009511 -0.514846 20 1 0 -0.076122 -1.168706 0.689468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388424 0.000000 3 C 2.535712 1.498107 0.000000 4 C 2.892984 2.542759 1.538435 0.000000 5 C 2.519884 2.857922 2.523847 1.534679 0.000000 6 C 1.489959 2.521438 2.997908 2.542016 1.531061 7 H 2.060439 3.085744 3.540489 2.909127 2.183636 8 H 2.122295 3.322488 3.928025 3.496132 2.191709 9 H 2.904097 3.121747 2.776665 2.163397 1.095482 10 H 3.435144 3.900514 3.474454 2.168169 1.090884 11 H 3.103545 2.886996 2.137780 1.095885 2.138694 12 C 4.367407 3.866200 2.526185 1.528090 2.541225 13 H 4.961455 4.693265 3.479005 2.169617 2.802992 14 H 4.947796 4.207197 2.747638 2.176028 3.494337 15 H 4.658514 4.122735 2.819680 2.173578 2.794780 16 H 3.269472 2.083258 1.094218 2.186231 3.461572 17 H 3.189013 2.121329 1.095625 2.193314 2.971644 18 H 2.126106 1.085800 2.236298 3.526761 3.940585 19 H 1.085767 2.127890 3.501804 3.966181 3.517574 20 H 1.324352 1.301380 2.328549 3.093744 2.794533 6 7 8 9 10 6 C 0.000000 7 H 1.098441 0.000000 8 H 1.091510 1.744729 0.000000 9 H 2.156924 3.069002 2.451548 0.000000 10 H 2.150350 2.443182 2.570639 1.752887 0.000000 11 H 2.735004 2.669314 3.777374 3.049351 2.495115 12 C 3.903451 4.276659 4.722251 2.797586 2.753044 13 H 4.203885 4.415146 4.940146 3.175445 2.569758 14 H 4.711094 4.995583 5.621527 3.791384 3.767849 15 H 4.234347 4.828281 4.895728 2.605853 3.081667 16 H 3.865709 4.199547 4.865578 3.828840 4.306417 17 H 3.644401 4.379775 4.407104 2.814202 3.923412 18 H 3.489291 3.976804 4.191129 4.128305 4.985978 19 H 2.234784 2.577443 2.496949 3.844753 4.350757 20 H 2.318689 3.202917 2.722530 2.691097 3.847545 11 12 13 14 15 11 H 0.000000 12 C 2.141052 0.000000 13 H 2.467575 1.091901 0.000000 14 H 2.502858 1.092480 1.766525 0.000000 15 H 3.060418 1.093622 1.768377 1.767904 0.000000 16 H 2.388801 2.901821 3.852233 2.702672 3.361314 17 H 3.048628 2.672989 3.723984 2.880807 2.537385 18 H 3.791937 4.749891 5.645840 4.927790 4.967211 19 H 4.074761 5.450784 6.029041 6.002473 5.730692 20 H 3.676789 4.333741 5.101147 4.898117 4.331568 16 17 18 19 20 16 H 0.000000 17 H 1.739036 0.000000 18 H 2.430211 2.646113 0.000000 19 H 4.112499 4.105160 2.409359 0.000000 20 H 3.191265 2.513101 1.852489 1.885844 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.903182 0.075062 -0.084332 2 6 0 -1.180815 1.255713 0.025074 3 6 0 0.316588 1.293256 0.051532 4 6 0 0.976185 -0.040365 -0.339837 5 6 0 0.226076 -1.216754 0.299449 6 6 0 -1.243762 -1.260350 -0.126959 7 1 0 -1.345229 -1.583696 -1.171815 8 1 0 -1.824114 -1.974799 0.459682 9 1 0 0.284157 -1.138956 1.390621 10 1 0 0.703368 -2.159525 0.028522 11 1 0 0.886340 -0.141462 -1.427343 12 6 0 2.461452 -0.040962 0.019386 13 1 0 2.943846 -0.954432 -0.334331 14 1 0 2.977422 0.809004 -0.433214 15 1 0 2.601269 0.017940 1.102434 16 1 0 0.608572 2.094567 -0.634003 17 1 0 0.643025 1.630361 1.041578 18 1 0 -1.730958 2.191784 0.016435 19 1 0 -2.982576 0.142474 -0.180530 20 1 0 -1.680378 0.673135 1.076088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3943581 2.2568750 1.6108033 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.4618828113 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.903182 0.075062 -0.084332 2 C 2 1.9255 1.100 -1.180815 1.255713 0.025074 3 C 3 1.9255 1.100 0.316588 1.293256 0.051532 4 C 4 1.9255 1.100 0.976185 -0.040365 -0.339837 5 C 5 1.9255 1.100 0.226076 -1.216754 0.299449 6 C 6 1.9255 1.100 -1.243762 -1.260350 -0.126959 7 H 7 1.4430 1.100 -1.345229 -1.583696 -1.171815 8 H 8 1.4430 1.100 -1.824114 -1.974799 0.459682 9 H 9 1.4430 1.100 0.284157 -1.138956 1.390621 10 H 10 1.4430 1.100 0.703368 -2.159525 0.028522 11 H 11 1.4430 1.100 0.886340 -0.141462 -1.427343 12 C 12 1.9255 1.100 2.461452 -0.040962 0.019386 13 H 13 1.4430 1.100 2.943846 -0.954432 -0.334331 14 H 14 1.4430 1.100 2.977422 0.809004 -0.433214 15 H 15 1.4430 1.100 2.601269 0.017940 1.102434 16 H 16 1.4430 1.100 0.608572 2.094567 -0.634003 17 H 17 1.4430 1.100 0.643025 1.630361 1.041578 18 H 18 1.4430 1.100 -1.730958 2.191784 0.016435 19 H 19 1.4430 1.100 -2.982576 0.142474 -0.180530 20 H 20 1.4430 1.100 -1.680378 0.673135 1.076088 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.56D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.001864 0.000399 0.000361 Ang= 0.22 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5896812. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1385 252. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1264 80. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.432488542 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000078398 0.000511797 -0.001096903 2 6 0.000531194 0.000595501 0.001108059 3 6 -0.000313336 0.000198282 -0.000101781 4 6 0.000067214 -0.000007966 0.000006972 5 6 0.000268151 0.000085072 -0.000027107 6 6 -0.000037672 0.000359105 0.000031238 7 1 0.000111377 -0.000012236 -0.000223385 8 1 -0.000155785 -0.000044245 -0.000034042 9 1 0.000011591 -0.000044032 -0.000010621 10 1 0.000007873 0.000140109 0.000035223 11 1 -0.000046955 -0.000008230 0.000017974 12 6 -0.000012904 -0.000009823 0.000023474 13 1 -0.000005141 -0.000042307 -0.000011182 14 1 -0.000004720 0.000055950 -0.000017205 15 1 -0.000041604 0.000002755 0.000052399 16 1 0.000000549 -0.000010891 0.000118457 17 1 -0.000093938 -0.000065885 -0.000012529 18 1 -0.000118457 0.000221289 0.000042119 19 1 -0.000043542 0.000172803 -0.000044354 20 1 -0.000202294 -0.002097048 0.000143195 ------------------------------------------------------------------- Cartesian Forces: Max 0.002097048 RMS 0.000374407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238058 RMS 0.000177523 Search for a saddle point. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00043 0.00159 0.00347 0.00407 0.00830 Eigenvalues --- 0.01642 0.02664 0.02746 0.03041 0.03365 Eigenvalues --- 0.03709 0.03788 0.04001 0.04115 0.04352 Eigenvalues --- 0.04495 0.04525 0.04951 0.05390 0.06217 Eigenvalues --- 0.06926 0.07289 0.07679 0.08936 0.09973 Eigenvalues --- 0.10894 0.10970 0.11662 0.12201 0.13062 Eigenvalues --- 0.14552 0.14897 0.16037 0.19116 0.19970 Eigenvalues --- 0.24604 0.24868 0.25292 0.28937 0.29304 Eigenvalues --- 0.29826 0.32202 0.32364 0.32550 0.32709 Eigenvalues --- 0.33010 0.33244 0.33737 0.33849 0.33985 Eigenvalues --- 0.34197 0.35376 0.35469 0.40368 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D1 D22 1 -0.50075 0.34392 0.32293 -0.22947 -0.20918 D19 D20 D17 D5 D21 1 -0.20063 -0.19349 -0.18494 0.17532 -0.17178 RFO step: Lambda0=1.613818567D-04 Lambda=-3.53847136D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.02657055 RMS(Int)= 0.00375161 Iteration 2 RMS(Cart)= 0.00271751 RMS(Int)= 0.00101015 Iteration 3 RMS(Cart)= 0.00001408 RMS(Int)= 0.00101004 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00101004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62374 0.00058 0.00000 -0.00391 -0.00029 2.62345 R2 2.81561 0.00010 0.00000 0.02749 0.02766 2.84327 R3 2.05180 0.00007 0.00000 -0.00078 -0.00078 2.05102 R4 2.50266 0.00124 0.00000 -0.23339 -0.23505 2.26761 R5 2.83101 -0.00030 0.00000 -0.02597 -0.02587 2.80514 R6 2.05186 0.00013 0.00000 0.00028 0.00028 2.05214 R7 2.45925 0.00111 0.00000 0.17435 0.17241 2.63167 R8 2.90722 0.00016 0.00000 0.00116 0.00099 2.90821 R9 2.06777 0.00008 0.00000 0.00226 0.00226 2.07004 R10 2.07043 0.00004 0.00000 0.00340 0.00340 2.07383 R11 2.90012 0.00007 0.00000 -0.00036 -0.00058 2.89954 R12 2.07092 -0.00001 0.00000 -0.00091 -0.00091 2.07001 R13 2.88767 -0.00002 0.00000 0.00015 0.00015 2.88782 R14 2.89329 0.00021 0.00000 0.00273 0.00263 2.89592 R15 2.07016 0.00005 0.00000 0.00028 0.00028 2.07044 R16 2.06147 0.00002 0.00000 0.00046 0.00046 2.06193 R17 2.07575 0.00007 0.00000 -0.00673 -0.00673 2.06902 R18 2.06266 0.00007 0.00000 -0.00207 -0.00207 2.06059 R19 2.06339 -0.00001 0.00000 -0.00020 -0.00020 2.06320 R20 2.06449 -0.00000 0.00000 0.00003 0.00003 2.06452 R21 2.06665 0.00001 0.00000 0.00001 0.00001 2.06666 A1 2.13429 0.00001 0.00000 -0.00502 -0.00680 2.12749 A2 2.06169 -0.00001 0.00000 -0.00170 -0.00399 2.05770 A3 2.08644 -0.00001 0.00000 0.00246 0.00058 2.08701 A4 1.93410 0.00001 0.00000 -0.01887 -0.02140 1.91271 A5 1.78937 0.00003 0.00000 -0.00335 -0.00275 1.78663 A6 2.14449 0.00001 0.00000 0.00764 0.00457 2.14905 A7 2.05879 -0.00002 0.00000 0.00241 -0.00133 2.05746 A8 2.07712 -0.00000 0.00000 0.00045 -0.00258 2.07454 A9 1.96129 -0.00008 0.00000 0.01465 0.01222 1.97352 A10 1.76997 0.00001 0.00000 -0.00583 -0.00456 1.76541 A11 1.98485 0.00000 0.00000 0.00598 0.00659 1.99144 A12 1.84835 0.00008 0.00000 -0.00510 -0.00500 1.84335 A13 1.89808 -0.00013 0.00000 -0.00901 -0.00962 1.88846 A14 1.94017 -0.00004 0.00000 0.00901 0.00843 1.94860 A15 1.94858 0.00010 0.00000 0.00757 0.00783 1.95640 A16 1.83517 -0.00002 0.00000 -0.01058 -0.01057 1.82461 A17 1.92726 0.00012 0.00000 0.00101 0.00159 1.92885 A18 1.87263 -0.00002 0.00000 -0.00097 -0.00114 1.87149 A19 1.93614 -0.00009 0.00000 -0.00265 -0.00293 1.93320 A20 1.87820 -0.00006 0.00000 0.00131 0.00087 1.87907 A21 1.95719 -0.00002 0.00000 0.00053 0.00062 1.95781 A22 1.88908 0.00006 0.00000 0.00084 0.00101 1.89009 A23 1.95524 0.00002 0.00000 0.00388 0.00277 1.95801 A24 1.91194 -0.00002 0.00000 -0.00091 -0.00017 1.91177 A25 1.92320 -0.00002 0.00000 -0.00465 -0.00475 1.91845 A26 1.90745 -0.00002 0.00000 0.00383 0.00411 1.91156 A27 1.90314 0.00001 0.00000 -0.00117 -0.00078 1.90236 A28 1.86038 0.00003 0.00000 -0.00118 -0.00135 1.85903 A29 1.97294 -0.00011 0.00000 -0.00999 -0.00994 1.96299 A30 1.82365 0.00015 0.00000 0.02124 0.02164 1.84529 A31 1.91343 -0.00008 0.00000 -0.00448 -0.00526 1.90817 A32 1.94119 -0.00002 0.00000 -0.00295 -0.00330 1.93789 A33 1.95993 0.00014 0.00000 -0.01471 -0.01453 1.94540 A34 1.84361 -0.00007 0.00000 0.01502 0.01501 1.85862 A35 1.93220 0.00001 0.00000 -0.00097 -0.00097 1.93123 A36 1.94052 -0.00001 0.00000 0.00099 0.00099 1.94151 A37 1.93590 -0.00003 0.00000 -0.00038 -0.00038 1.93553 A38 1.88390 0.00001 0.00000 -0.00006 -0.00006 1.88384 A39 1.88535 0.00000 0.00000 0.00023 0.00023 1.88557 A40 1.88388 0.00001 0.00000 0.00021 0.00021 1.88409 D1 0.04599 -0.00006 0.00000 -0.11360 -0.11330 -0.06731 D2 3.10657 -0.00021 0.00000 0.03887 0.03867 -3.13794 D3 -3.05305 0.00011 0.00000 0.00319 0.00361 -3.04944 D4 0.00754 -0.00003 0.00000 0.15566 0.15558 0.16312 D5 0.24516 0.00010 0.00000 0.08374 0.08438 0.32954 D6 -1.86801 0.00008 0.00000 0.07906 0.07994 -1.78807 D7 2.44632 0.00013 0.00000 0.05327 0.05411 2.50043 D8 -2.93957 -0.00008 0.00000 -0.03476 -0.03455 -2.97412 D9 1.23044 -0.00010 0.00000 -0.03943 -0.03899 1.19145 D10 -0.73842 -0.00005 0.00000 -0.06523 -0.06481 -0.80323 D11 -0.86569 -0.00005 0.00000 -0.05366 -0.05585 -0.92154 D12 -2.97886 -0.00006 0.00000 -0.05834 -0.06029 -3.03915 D13 1.33547 -0.00002 0.00000 -0.08414 -0.08612 1.24935 D14 0.20720 -0.00007 0.00000 0.07036 0.06957 0.27677 D15 2.34281 -0.00006 0.00000 0.08177 0.08071 2.42353 D16 -1.97581 -0.00010 0.00000 0.06310 0.06204 -1.91377 D17 -2.85257 0.00007 0.00000 -0.08373 -0.08387 -2.93644 D18 -0.71696 0.00008 0.00000 -0.07232 -0.07273 -0.78969 D19 1.24760 0.00004 0.00000 -0.09098 -0.09140 1.15619 D20 1.36720 0.00012 0.00000 -0.08851 -0.08602 1.28118 D21 -2.78038 0.00013 0.00000 -0.07710 -0.07487 -2.85525 D22 -0.81582 0.00009 0.00000 -0.09577 -0.09355 -0.90936 D23 -0.72743 0.00009 0.00000 -0.00835 -0.00773 -0.73516 D24 1.31474 0.00007 0.00000 -0.00680 -0.00649 1.30825 D25 -2.90836 0.00009 0.00000 -0.00785 -0.00758 -2.91593 D26 -2.81155 0.00001 0.00000 -0.01241 -0.01203 -2.82358 D27 -0.76938 -0.00002 0.00000 -0.01086 -0.01079 -0.78017 D28 1.29070 0.00000 0.00000 -0.01191 -0.01188 1.27883 D29 1.42835 -0.00001 0.00000 -0.00981 -0.00929 1.41907 D30 -2.81266 -0.00003 0.00000 -0.00826 -0.00805 -2.82071 D31 -0.75258 -0.00001 0.00000 -0.00931 -0.00913 -0.76171 D32 1.03040 -0.00002 0.00000 -0.01310 -0.01307 1.01734 D33 -1.08931 0.00002 0.00000 -0.01990 -0.02001 -1.10933 D34 -3.13071 -0.00000 0.00000 -0.01521 -0.01550 3.13697 D35 -1.00831 -0.00003 0.00000 -0.01325 -0.01307 -1.02138 D36 -3.12802 0.00001 0.00000 -0.02005 -0.02002 3.13514 D37 1.11376 -0.00001 0.00000 -0.01536 -0.01551 1.09825 D38 -3.08389 -0.00006 0.00000 -0.01542 -0.01524 -3.09913 D39 1.07958 -0.00002 0.00000 -0.02222 -0.02219 1.05739 D40 -0.96182 -0.00004 0.00000 -0.01753 -0.01768 -0.97950 D41 -3.05933 -0.00001 0.00000 0.01579 0.01609 -3.04324 D42 -0.96534 0.00000 0.00000 0.01572 0.01602 -0.94933 D43 1.13109 -0.00000 0.00000 0.01639 0.01669 1.14778 D44 1.05991 -0.00008 0.00000 0.01607 0.01574 1.07565 D45 -3.12929 -0.00007 0.00000 0.01600 0.01567 -3.11362 D46 -1.03285 -0.00008 0.00000 0.01667 0.01634 -1.01651 D47 -1.00926 -0.00004 0.00000 0.01361 0.01365 -0.99561 D48 1.08473 -0.00003 0.00000 0.01354 0.01358 1.09830 D49 -3.10202 -0.00003 0.00000 0.01421 0.01425 -3.08778 D50 -0.78145 -0.00001 0.00000 -0.02142 -0.02224 -0.80369 D51 1.26373 0.00009 0.00000 -0.00301 -0.00357 1.26016 D52 -2.95753 0.00008 0.00000 0.00432 0.00364 -2.95388 D53 1.34085 -0.00004 0.00000 -0.01736 -0.01775 1.32310 D54 -2.89716 0.00006 0.00000 0.00104 0.00092 -2.89624 D55 -0.83523 0.00005 0.00000 0.00837 0.00813 -0.82710 D56 -2.91500 -0.00001 0.00000 -0.01729 -0.01752 -2.93252 D57 -0.86983 0.00010 0.00000 0.00111 0.00115 -0.86868 D58 1.19211 0.00009 0.00000 0.00844 0.00836 1.20047 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.228867 0.001800 NO RMS Displacement 0.027766 0.001200 NO Predicted change in Energy= 8.011750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000789 -0.084338 0.011093 2 6 0 0.019049 -0.029869 1.398153 3 6 0 1.273529 0.013514 2.190547 4 6 0 2.523147 0.377897 1.369526 5 6 0 2.510049 -0.349739 0.018720 6 6 0 1.261328 -0.017838 -0.805266 7 1 0 1.308512 1.003832 -1.196060 8 1 0 1.167171 -0.675840 -1.669659 9 1 0 2.562365 -1.431457 0.184723 10 1 0 3.397188 -0.081016 -0.556894 11 1 0 2.476664 1.453609 1.168054 12 6 0 3.796268 0.093528 2.165515 13 1 0 4.676228 0.444119 1.622584 14 1 0 3.777128 0.595910 3.135459 15 1 0 3.913486 -0.979093 2.343754 16 1 0 1.091225 0.737739 2.991920 17 1 0 1.385495 -0.947727 2.708054 18 1 0 -0.930329 -0.086844 1.922289 19 1 0 -0.963924 -0.024941 -0.485737 20 1 0 -0.064076 -1.145177 0.568357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388271 0.000000 3 C 2.526555 1.484415 0.000000 4 C 2.903318 2.537243 1.538960 0.000000 5 C 2.524837 2.865351 2.525424 1.534373 0.000000 6 C 1.504594 2.529517 2.996001 2.545292 1.532454 7 H 2.087008 3.075906 3.528606 2.906779 2.179802 8 H 2.130477 3.338702 3.922717 3.490798 2.181808 9 H 2.900799 3.147271 2.787897 2.163113 1.095631 10 H 3.445123 3.903415 3.473801 2.164634 1.091127 11 H 3.137134 2.879848 2.137030 1.095403 2.138725 12 C 4.369303 3.856352 2.524132 1.528169 2.541569 13 H 4.975003 4.686614 3.476545 2.168912 2.809790 14 H 4.949451 4.187242 2.738623 2.176814 3.494825 15 H 4.643646 4.118474 2.824556 2.173381 2.787742 16 H 3.279274 2.068545 1.095416 2.193639 3.469235 17 H 3.152907 2.103682 1.097422 2.200725 2.975689 18 H 2.125258 1.085948 2.222392 3.528177 3.940672 19 H 1.085356 2.124924 3.488577 3.970383 3.525402 20 H 1.199970 1.392617 2.400677 3.107306 2.749717 6 7 8 9 10 6 C 0.000000 7 H 1.094877 0.000000 8 H 1.090416 1.750878 0.000000 9 H 2.161271 3.067465 2.440543 0.000000 10 H 2.151181 2.438852 2.562233 1.752317 0.000000 11 H 2.745212 2.675054 3.781790 3.049244 2.485535 12 C 3.906899 4.279926 4.713028 2.787765 2.757034 13 H 4.215377 4.427137 4.940308 3.170748 2.581052 14 H 4.715427 5.002252 5.614123 3.780570 3.773069 15 H 4.227799 4.821635 4.872544 2.586808 3.080075 16 H 3.875365 4.202047 4.871785 3.840575 4.310674 17 H 3.636417 4.365388 4.391577 2.825989 3.931664 18 H 3.499668 3.990750 4.201013 4.126261 4.987363 19 H 2.248087 2.593627 2.523274 3.855193 4.362054 20 H 2.216851 3.100872 2.597107 2.669704 3.791963 11 12 13 14 15 11 H 0.000000 12 C 2.141519 0.000000 13 H 2.462468 1.091796 0.000000 14 H 2.509489 1.092495 1.766412 0.000000 15 H 3.060191 1.093629 1.768444 1.768057 0.000000 16 H 2.399666 2.900898 3.848836 2.693472 3.366421 17 H 3.054286 2.681489 3.734220 2.878437 2.554298 18 H 3.814376 4.736287 5.639613 4.908981 4.943308 19 H 4.093749 5.450009 6.039565 5.998007 5.718877 20 H 3.683569 4.357471 5.109573 4.937231 4.358970 16 17 18 19 20 16 H 0.000000 17 H 1.734350 0.000000 18 H 2.431200 2.592603 0.000000 19 H 4.110890 4.070823 2.409055 0.000000 20 H 3.279291 2.592015 1.924473 1.782069 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.906291 0.088358 -0.047506 2 6 0 -1.169358 1.263972 -0.001047 3 6 0 0.314049 1.290295 0.046919 4 6 0 0.979124 -0.041964 -0.341874 5 6 0 0.225859 -1.222274 0.285629 6 6 0 -1.246197 -1.260632 -0.138629 7 1 0 -1.345871 -1.569781 -1.184214 8 1 0 -1.813136 -1.980541 0.452402 9 1 0 0.290718 -1.159457 1.377533 10 1 0 0.702370 -2.161416 0.000131 11 1 0 0.900554 -0.138356 -1.430195 12 6 0 2.460433 -0.037898 0.033631 13 1 0 2.952665 -0.941521 -0.331323 14 1 0 2.975718 0.823493 -0.397684 15 1 0 2.587595 0.002072 1.119107 16 1 0 0.616340 2.103234 -0.622175 17 1 0 0.618777 1.627744 1.045720 18 1 0 -1.712780 2.201638 0.067930 19 1 0 -2.981935 0.167726 -0.168700 20 1 0 -1.736730 0.546022 1.048725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3891941 2.2591332 1.6094904 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.5334082878 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.906291 0.088358 -0.047506 2 C 2 1.9255 1.100 -1.169358 1.263972 -0.001047 3 C 3 1.9255 1.100 0.314049 1.290295 0.046919 4 C 4 1.9255 1.100 0.979124 -0.041964 -0.341874 5 C 5 1.9255 1.100 0.225859 -1.222274 0.285629 6 C 6 1.9255 1.100 -1.246197 -1.260632 -0.138629 7 H 7 1.4430 1.100 -1.345871 -1.569781 -1.184214 8 H 8 1.4430 1.100 -1.813136 -1.980541 0.452402 9 H 9 1.4430 1.100 0.290718 -1.159457 1.377533 10 H 10 1.4430 1.100 0.702370 -2.161416 0.000131 11 H 11 1.4430 1.100 0.900554 -0.138356 -1.430195 12 C 12 1.9255 1.100 2.460433 -0.037898 0.033631 13 H 13 1.4430 1.100 2.952665 -0.941521 -0.331323 14 H 14 1.4430 1.100 2.975718 0.823493 -0.397684 15 H 15 1.4430 1.100 2.587595 0.002072 1.119107 16 H 16 1.4430 1.100 0.616340 2.103234 -0.622175 17 H 17 1.4430 1.100 0.618777 1.627744 1.045720 18 H 18 1.4430 1.100 -1.712780 2.201638 0.067930 19 H 19 1.4430 1.100 -2.981935 0.167726 -0.168700 20 H 20 1.4430 1.100 -1.736730 0.546022 1.048725 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.16D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.003161 0.000827 0.000153 Ang= -0.37 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5829708. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 820. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1071 404. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 820. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 1381 255. Error on total polarization charges = 0.00960 SCF Done: E(RB3LYP) = -274.431739916 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.001623495 0.008822802 -0.007649364 2 6 0.001645844 0.002144235 0.005153887 3 6 -0.000091616 0.001444344 -0.001549503 4 6 0.000151740 -0.000193996 0.000452517 5 6 0.000075645 0.000080619 -0.000277765 6 6 -0.000101415 0.000922755 0.001296802 7 1 0.000199811 0.000242520 -0.000654960 8 1 -0.000462858 0.000168971 -0.000481462 9 1 -0.000196720 -0.000055410 0.000045217 10 1 0.000067995 0.000052912 0.000057876 11 1 -0.000111709 0.000105185 0.000155711 12 6 0.000051588 0.000092236 0.000007476 13 1 0.000011531 -0.000140523 -0.000041986 14 1 0.000053276 0.000114763 -0.000042435 15 1 -0.000050755 0.000006318 0.000118995 16 1 -0.000105547 0.000053721 0.000659133 17 1 -0.000275080 -0.000106953 0.000305432 18 1 -0.000431618 0.001254955 0.000397131 19 1 -0.000262839 0.000936428 -0.000418756 20 1 -0.001790767 -0.015945882 0.002466055 ------------------------------------------------------------------- Cartesian Forces: Max 0.015945882 RMS 0.002734514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010575707 RMS 0.001258567 Search for a saddle point. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00140 0.00270 0.00404 0.00469 0.00830 Eigenvalues --- 0.01668 0.02686 0.02755 0.03043 0.03394 Eigenvalues --- 0.03710 0.03789 0.04003 0.04125 0.04352 Eigenvalues --- 0.04495 0.04525 0.05032 0.05400 0.06218 Eigenvalues --- 0.06926 0.07288 0.07684 0.08966 0.09991 Eigenvalues --- 0.10795 0.11073 0.11638 0.12201 0.13980 Eigenvalues --- 0.14563 0.14928 0.16010 0.19159 0.19951 Eigenvalues --- 0.24597 0.24854 0.25288 0.28937 0.29313 Eigenvalues --- 0.29828 0.32203 0.32362 0.32550 0.32709 Eigenvalues --- 0.33010 0.33244 0.33737 0.33849 0.33985 Eigenvalues --- 0.34196 0.35373 0.35469 0.40169 Eigenvectors required to have negative eigenvalues: D19 D22 D18 D17 D6 1 0.25000 0.22400 0.21392 0.21136 -0.20449 D5 D21 D20 D7 D29 1 -0.19462 0.18792 0.18536 -0.17852 -0.17789 RFO step: Lambda0=1.432929215D-03 Lambda=-1.99454885D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04112809 RMS(Int)= 0.00111567 Iteration 2 RMS(Cart)= 0.00119812 RMS(Int)= 0.00026540 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00026540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62345 0.00275 0.00000 0.00387 0.00452 2.62798 R2 2.84327 -0.00039 0.00000 -0.01464 -0.01444 2.82883 R3 2.05102 0.00048 0.00000 0.00094 0.00094 2.05196 R4 2.26761 0.01058 0.00000 0.15545 0.15505 2.42267 R5 2.80514 -0.00054 0.00000 0.00754 0.00744 2.81258 R6 2.05214 0.00051 0.00000 0.00136 0.00136 2.05350 R7 2.63167 0.00679 0.00000 -0.03715 -0.03734 2.59432 R8 2.90821 -0.00007 0.00000 0.00070 0.00047 2.90868 R9 2.07004 0.00053 0.00000 0.00159 0.00159 2.07163 R10 2.07383 0.00022 0.00000 -0.00039 -0.00039 2.07343 R11 2.89954 0.00017 0.00000 0.00080 0.00080 2.90034 R12 2.07001 0.00008 0.00000 0.00006 0.00006 2.07007 R13 2.88782 0.00006 0.00000 -0.00005 -0.00005 2.88777 R14 2.89592 0.00022 0.00000 -0.00275 -0.00272 2.89320 R15 2.07044 0.00004 0.00000 0.00048 0.00048 2.07092 R16 2.06193 0.00004 0.00000 -0.00028 -0.00028 2.06165 R17 2.06902 0.00047 0.00000 0.00428 0.00428 2.07329 R18 2.06059 0.00031 0.00000 0.00137 0.00137 2.06195 R19 2.06320 -0.00000 0.00000 0.00006 0.00006 2.06326 R20 2.06452 0.00001 0.00000 0.00008 0.00008 2.06459 R21 2.06666 0.00000 0.00000 -0.00007 -0.00007 2.06659 A1 2.12749 -0.00000 0.00000 -0.00378 -0.00428 2.12321 A2 2.05770 0.00018 0.00000 0.00313 0.00327 2.06097 A3 2.08701 -0.00025 0.00000 0.00425 0.00429 2.09130 A4 1.91271 0.00021 0.00000 0.01695 0.01633 1.92904 A5 1.78663 0.00013 0.00000 0.00765 0.00749 1.79412 A6 2.14905 -0.00067 0.00000 0.00332 0.00186 2.15092 A7 2.05746 0.00071 0.00000 0.00348 0.00324 2.06070 A8 2.07454 0.00005 0.00000 -0.00273 -0.00298 2.07156 A9 1.97352 -0.00084 0.00000 -0.00104 -0.00159 1.97193 A10 1.76541 -0.00039 0.00000 -0.01012 -0.01014 1.75527 A11 1.99144 0.00053 0.00000 0.01027 0.00923 2.00067 A12 1.84335 0.00017 0.00000 -0.00323 -0.00287 1.84048 A13 1.88846 -0.00065 0.00000 -0.00045 -0.00017 1.88830 A14 1.94860 -0.00041 0.00000 -0.00826 -0.00794 1.94066 A15 1.95640 0.00039 0.00000 0.00420 0.00444 1.96084 A16 1.82461 -0.00011 0.00000 -0.00403 -0.00419 1.82042 A17 1.92885 0.00028 0.00000 0.00541 0.00491 1.93376 A18 1.87149 -0.00007 0.00000 -0.00093 -0.00094 1.87055 A19 1.93320 -0.00015 0.00000 0.00053 0.00087 1.93407 A20 1.87907 -0.00026 0.00000 -0.00405 -0.00395 1.87512 A21 1.95781 0.00014 0.00000 0.00102 0.00119 1.95900 A22 1.89009 0.00005 0.00000 -0.00242 -0.00253 1.88756 A23 1.95801 -0.00013 0.00000 -0.00525 -0.00581 1.95220 A24 1.91177 0.00018 0.00000 0.00283 0.00305 1.91482 A25 1.91845 -0.00014 0.00000 0.00116 0.00125 1.91970 A26 1.91156 0.00001 0.00000 -0.00327 -0.00325 1.90831 A27 1.90236 0.00004 0.00000 0.00247 0.00279 1.90515 A28 1.85903 0.00004 0.00000 0.00244 0.00235 1.86138 A29 1.96299 0.00002 0.00000 -0.00350 -0.00393 1.95906 A30 1.84529 0.00040 0.00000 -0.00362 -0.00342 1.84187 A31 1.90817 -0.00048 0.00000 0.00292 0.00298 1.91115 A32 1.93789 -0.00013 0.00000 0.00153 0.00154 1.93943 A33 1.94540 0.00042 0.00000 0.00944 0.00965 1.95505 A34 1.85862 -0.00026 0.00000 -0.00767 -0.00773 1.85089 A35 1.93123 -0.00000 0.00000 0.00065 0.00065 1.93188 A36 1.94151 -0.00000 0.00000 -0.00077 -0.00077 1.94074 A37 1.93553 0.00003 0.00000 -0.00022 -0.00022 1.93531 A38 1.88384 -0.00000 0.00000 0.00009 0.00009 1.88393 A39 1.88557 -0.00002 0.00000 0.00026 0.00026 1.88583 A40 1.88409 -0.00000 0.00000 0.00001 0.00001 1.88410 D1 -0.06731 0.00055 0.00000 0.04548 0.04545 -0.02186 D2 -3.13794 -0.00097 0.00000 -0.02225 -0.02262 3.12263 D3 -3.04944 0.00114 0.00000 0.01914 0.01928 -3.03016 D4 0.16312 -0.00038 0.00000 -0.04859 -0.04879 0.11433 D5 0.32954 0.00028 0.00000 0.02905 0.02910 0.35864 D6 -1.78807 0.00016 0.00000 0.03157 0.03170 -1.75637 D7 2.50043 0.00048 0.00000 0.04094 0.04101 2.54144 D8 -2.97412 -0.00028 0.00000 0.05570 0.05560 -2.91852 D9 1.19145 -0.00040 0.00000 0.05823 0.05821 1.24966 D10 -0.80323 -0.00008 0.00000 0.06759 0.06752 -0.73572 D11 -0.92154 -0.00011 0.00000 0.08297 0.08270 -0.83884 D12 -3.03915 -0.00022 0.00000 0.08550 0.08531 -2.95385 D13 1.24935 0.00010 0.00000 0.09486 0.09461 1.34396 D14 0.27677 -0.00101 0.00000 -0.09566 -0.09596 0.18081 D15 2.42353 -0.00107 0.00000 -0.10197 -0.10230 2.32122 D16 -1.91377 -0.00139 0.00000 -0.10825 -0.10845 -2.02223 D17 -2.93644 0.00054 0.00000 -0.02706 -0.02726 -2.96370 D18 -0.78969 0.00048 0.00000 -0.03336 -0.03360 -0.82329 D19 1.15619 0.00016 0.00000 -0.03964 -0.03975 1.11645 D20 1.28118 0.00177 0.00000 -0.01003 -0.00965 1.27153 D21 -2.85525 0.00171 0.00000 -0.01634 -0.01599 -2.87124 D22 -0.90936 0.00138 0.00000 -0.02262 -0.02214 -0.93150 D23 -0.73516 0.00052 0.00000 0.07196 0.07205 -0.66311 D24 1.30825 0.00031 0.00000 0.06950 0.06942 1.37767 D25 -2.91593 0.00025 0.00000 0.06634 0.06630 -2.84964 D26 -2.82358 0.00022 0.00000 0.07498 0.07517 -2.74841 D27 -0.78017 0.00001 0.00000 0.07252 0.07254 -0.70763 D28 1.27883 -0.00005 0.00000 0.06936 0.06942 1.34825 D29 1.41907 0.00038 0.00000 0.08275 0.08278 1.50184 D30 -2.82071 0.00017 0.00000 0.08030 0.08015 -2.74057 D31 -0.76171 0.00010 0.00000 0.07713 0.07703 -0.68468 D32 1.01734 0.00006 0.00000 -0.00402 -0.00439 1.01295 D33 -1.10933 0.00001 0.00000 0.00168 0.00150 -1.10783 D34 3.13697 -0.00007 0.00000 -0.00361 -0.00388 3.13309 D35 -1.02138 0.00015 0.00000 -0.00352 -0.00363 -1.02501 D36 3.13514 0.00010 0.00000 0.00218 0.00225 3.13740 D37 1.09825 0.00002 0.00000 -0.00310 -0.00312 1.09513 D38 -3.09913 0.00018 0.00000 0.00145 0.00131 -3.09783 D39 1.05739 0.00013 0.00000 0.00715 0.00719 1.06458 D40 -0.97950 0.00005 0.00000 0.00187 0.00182 -0.97768 D41 -3.04324 0.00008 0.00000 -0.00174 -0.00186 -3.04510 D42 -0.94933 0.00007 0.00000 -0.00171 -0.00183 -0.95116 D43 1.14778 0.00009 0.00000 -0.00235 -0.00247 1.14531 D44 1.07565 -0.00027 0.00000 -0.00995 -0.00981 1.06584 D45 -3.11362 -0.00028 0.00000 -0.00992 -0.00978 -3.12340 D46 -1.01651 -0.00026 0.00000 -0.01056 -0.01042 -1.02693 D47 -0.99561 -0.00006 0.00000 -0.00400 -0.00402 -0.99963 D48 1.09830 -0.00007 0.00000 -0.00397 -0.00399 1.09432 D49 -3.08778 -0.00005 0.00000 -0.00462 -0.00463 -3.09241 D50 -0.80369 -0.00047 0.00000 -0.04812 -0.04818 -0.85186 D51 1.26016 -0.00003 0.00000 -0.05397 -0.05405 1.20611 D52 -2.95388 -0.00017 0.00000 -0.05644 -0.05645 -3.01033 D53 1.32310 -0.00032 0.00000 -0.05033 -0.05044 1.27266 D54 -2.89624 0.00011 0.00000 -0.05619 -0.05631 -2.95255 D55 -0.82710 -0.00002 0.00000 -0.05866 -0.05871 -0.88581 D56 -2.93252 -0.00024 0.00000 -0.04783 -0.04786 -2.98038 D57 -0.86868 0.00019 0.00000 -0.05369 -0.05373 -0.92241 D58 1.20047 0.00006 0.00000 -0.05616 -0.05613 1.14433 Item Value Threshold Converged? Maximum Force 0.010576 0.000450 NO RMS Force 0.001259 0.000300 NO Maximum Displacement 0.149093 0.001800 NO RMS Displacement 0.041104 0.001200 NO Predicted change in Energy=-9.557554D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002669 -0.098336 -0.001452 2 6 0 0.019492 -0.070352 1.388830 3 6 0 1.270347 0.042644 2.187450 4 6 0 2.528024 0.377510 1.365697 5 6 0 2.504245 -0.347542 0.013168 6 6 0 1.261029 0.012468 -0.804647 7 1 0 1.300651 1.054278 -1.146373 8 1 0 1.173180 -0.597264 -1.705254 9 1 0 2.531431 -1.431192 0.174179 10 1 0 3.396426 -0.094426 -0.561442 11 1 0 2.504152 1.453532 1.161771 12 6 0 3.795129 0.072217 2.163478 13 1 0 4.682489 0.400503 1.618582 14 1 0 3.785896 0.581845 3.129826 15 1 0 3.889558 -1.001299 2.349461 16 1 0 1.069218 0.816635 2.937293 17 1 0 1.387357 -0.877971 2.772817 18 1 0 -0.929972 -0.137227 1.913130 19 1 0 -0.960899 -0.076302 -0.501574 20 1 0 -0.030712 -1.213453 0.630192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390666 0.000000 3 C 2.533412 1.488355 0.000000 4 C 2.910832 2.548303 1.539209 0.000000 5 C 2.514000 2.853643 2.530267 1.534796 0.000000 6 C 1.496953 2.521828 2.992263 2.539472 1.531017 7 H 2.079452 3.055064 3.484063 2.876622 2.181346 8 H 2.126492 3.343949 3.946146 3.495214 2.187937 9 H 2.863911 3.104368 2.795673 2.165901 1.095883 10 H 3.439650 3.899722 3.477845 2.165805 1.090978 11 H 3.165249 2.923579 2.136562 1.095436 2.136155 12 C 4.370213 3.856921 2.525069 1.528141 2.542915 13 H 4.977356 4.692338 3.477699 2.169378 2.807433 14 H 4.957857 4.200265 2.739853 2.176269 3.495704 15 H 4.631419 4.094739 2.824240 2.173173 2.793699 16 H 3.257441 2.070364 1.096257 2.188803 3.459063 17 H 3.197149 2.106828 1.097214 2.203938 3.023980 18 H 2.130013 1.086666 2.224637 3.538696 3.930386 19 H 1.085851 2.129515 3.496206 3.983118 3.513652 20 H 1.282020 1.372856 2.386542 3.101493 2.748913 6 7 8 9 10 6 C 0.000000 7 H 1.097140 0.000000 8 H 1.091139 1.748196 0.000000 9 H 2.157817 3.071846 2.464254 0.000000 10 H 2.151858 2.460475 2.550289 1.753938 0.000000 11 H 2.736571 2.633504 3.767902 3.049216 2.482296 12 C 3.903203 4.259340 4.721219 2.795440 2.758972 13 H 4.210582 4.416925 4.935451 3.173084 2.579035 14 H 4.709481 4.968451 5.620905 3.789703 3.772862 15 H 4.229099 4.811309 4.897210 2.600225 3.088520 16 H 3.832178 4.097116 4.854190 3.850402 4.299660 17 H 3.688779 4.370487 4.491970 2.892729 3.970842 18 H 3.494167 3.969373 4.210414 4.084067 4.984281 19 H 2.244259 2.609327 2.504903 3.806407 4.357774 20 H 2.286972 3.173533 2.698769 2.611500 3.797037 11 12 13 14 15 11 H 0.000000 12 C 2.139643 0.000000 13 H 2.462255 1.091829 0.000000 14 H 2.505183 1.092535 1.766528 0.000000 15 H 3.058783 1.093592 1.768608 1.768067 0.000000 16 H 2.370053 2.929768 3.868836 2.733593 3.406574 17 H 3.046081 2.659233 3.718152 2.830461 2.540758 18 H 3.858531 4.736362 5.645851 4.923091 4.915778 19 H 4.136870 5.453840 6.047333 6.012677 5.701838 20 H 3.717650 4.317519 5.078979 4.902831 4.285955 16 17 18 19 20 16 H 0.000000 17 H 1.732038 0.000000 18 H 2.440394 2.580267 0.000000 19 H 4.092007 4.108360 2.415671 0.000000 20 H 3.264019 2.591198 1.900753 1.854523 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.908648 0.081008 -0.035771 2 6 0 -1.172123 1.258996 0.026107 3 6 0 0.315685 1.292994 0.004368 4 6 0 0.983016 -0.049961 -0.342482 5 6 0 0.217950 -1.218842 0.293122 6 6 0 -1.244671 -1.255062 -0.157921 7 1 0 -1.324933 -1.527205 -1.217738 8 1 0 -1.823221 -2.000745 0.389639 9 1 0 0.259024 -1.137214 1.385189 10 1 0 0.696607 -2.163817 0.032079 11 1 0 0.922069 -0.170207 -1.429591 12 6 0 2.458946 -0.041170 0.053456 13 1 0 2.953436 -0.955411 -0.280809 14 1 0 2.982687 0.807300 -0.393117 15 1 0 2.570939 0.027125 1.139153 16 1 0 0.579515 2.066889 -0.725879 17 1 0 0.663162 1.695996 0.963914 18 1 0 -1.714452 2.198032 0.096339 19 1 0 -2.988512 0.157139 -0.120435 20 1 0 -1.677253 0.594343 1.115975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3899280 2.2570282 1.6114813 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.3725404555 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.908648 0.081008 -0.035771 2 C 2 1.9255 1.100 -1.172123 1.258996 0.026107 3 C 3 1.9255 1.100 0.315685 1.292994 0.004368 4 C 4 1.9255 1.100 0.983016 -0.049961 -0.342482 5 C 5 1.9255 1.100 0.217950 -1.218842 0.293122 6 C 6 1.9255 1.100 -1.244671 -1.255062 -0.157921 7 H 7 1.4430 1.100 -1.324933 -1.527205 -1.217738 8 H 8 1.4430 1.100 -1.823221 -2.000745 0.389639 9 H 9 1.4430 1.100 0.259024 -1.137214 1.385189 10 H 10 1.4430 1.100 0.696607 -2.163817 0.032079 11 H 11 1.4430 1.100 0.922069 -0.170207 -1.429591 12 C 12 1.9255 1.100 2.458946 -0.041170 0.053456 13 H 13 1.4430 1.100 2.953436 -0.955411 -0.280809 14 H 14 1.4430 1.100 2.982687 0.807300 -0.393117 15 H 15 1.4430 1.100 2.570939 0.027125 1.139153 16 H 16 1.4430 1.100 0.579515 2.066889 -0.725879 17 H 17 1.4430 1.100 0.663162 1.695996 0.963914 18 H 18 1.4430 1.100 -1.714452 2.198032 0.096339 19 H 19 1.4430 1.100 -2.988512 0.157139 -0.120435 20 H 20 1.4430 1.100 -1.677253 0.594343 1.115975 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.39D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.002925 0.000101 0.000520 Ang= 0.34 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1388 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1403 1394. Error on total polarization charges = 0.00970 SCF Done: E(RB3LYP) = -274.432317978 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000039048 0.000478057 0.001156230 2 6 0.000041158 -0.001596856 0.000248162 3 6 -0.000435004 -0.000444583 0.000539875 4 6 0.000165338 0.000367543 0.000064317 5 6 0.000347165 0.000467585 0.000047258 6 6 -0.000141241 -0.000953309 -0.000435175 7 1 -0.000053706 -0.000171628 0.000010869 8 1 -0.000039703 -0.000161488 0.000122877 9 1 0.000097699 -0.000053892 -0.000111274 10 1 0.000029346 0.000087770 0.000100889 11 1 -0.000119115 -0.000033004 -0.000044784 12 6 0.000033424 -0.000054448 0.000023931 13 1 0.000004444 -0.000095333 -0.000031766 14 1 0.000032506 0.000073178 -0.000047253 15 1 -0.000029394 -0.000021242 0.000118626 16 1 -0.000251170 -0.000071459 -0.000073676 17 1 0.000315739 0.000032055 -0.000464077 18 1 0.000031905 0.001141380 -0.000159156 19 1 0.000041433 -0.000570327 0.000105266 20 1 -0.000031777 0.001580003 -0.001171139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596856 RMS 0.000457991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001436775 RMS 0.000211247 Search for a saddle point. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00201 0.00300 0.00405 0.00576 0.00830 Eigenvalues --- 0.01668 0.02694 0.02784 0.03045 0.03446 Eigenvalues --- 0.03712 0.03790 0.04004 0.04132 0.04352 Eigenvalues --- 0.04496 0.04525 0.05056 0.05404 0.06220 Eigenvalues --- 0.06927 0.07287 0.07687 0.08970 0.09999 Eigenvalues --- 0.10843 0.11065 0.11645 0.12201 0.14086 Eigenvalues --- 0.14561 0.14920 0.16008 0.19116 0.19953 Eigenvalues --- 0.24584 0.24821 0.25285 0.28937 0.29263 Eigenvalues --- 0.29831 0.32202 0.32363 0.32550 0.32709 Eigenvalues --- 0.33010 0.33244 0.33736 0.33847 0.33986 Eigenvalues --- 0.34196 0.35376 0.35469 0.40359 Eigenvectors required to have negative eigenvalues: D22 D19 D21 D20 D6 1 -0.25333 -0.22783 -0.21998 -0.21209 0.21075 D18 D17 D5 D30 D29 1 -0.19448 -0.18659 0.18625 0.18555 0.18141 RFO step: Lambda0=9.176423019D-05 Lambda=-1.27482222D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02369945 RMS(Int)= 0.00036144 Iteration 2 RMS(Cart)= 0.00037679 RMS(Int)= 0.00005771 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62798 -0.00007 0.00000 0.00031 0.00050 2.62848 R2 2.82883 0.00004 0.00000 0.00687 0.00688 2.83572 R3 2.05196 -0.00010 0.00000 -0.00028 -0.00028 2.05168 R4 2.42267 -0.00144 0.00000 -0.05843 -0.05849 2.36418 R5 2.81258 -0.00013 0.00000 -0.00971 -0.00972 2.80287 R6 2.05350 -0.00017 0.00000 -0.00071 -0.00071 2.05280 R7 2.59432 -0.00039 0.00000 0.04756 0.04742 2.64174 R8 2.90868 0.00034 0.00000 0.00388 0.00387 2.91255 R9 2.07163 -0.00006 0.00000 0.00140 0.00140 2.07303 R10 2.07343 -0.00023 0.00000 -0.00056 -0.00056 2.07287 R11 2.90034 0.00010 0.00000 0.00085 0.00085 2.90120 R12 2.07007 -0.00002 0.00000 -0.00072 -0.00072 2.06935 R13 2.88777 0.00008 0.00000 0.00061 0.00061 2.88838 R14 2.89320 0.00021 0.00000 0.00075 0.00075 2.89396 R15 2.07092 0.00003 0.00000 0.00062 0.00062 2.07154 R16 2.06165 -0.00001 0.00000 -0.00010 -0.00010 2.06155 R17 2.07329 -0.00016 0.00000 -0.00151 -0.00151 2.07178 R18 2.06195 -0.00001 0.00000 -0.00128 -0.00128 2.06067 R19 2.06326 0.00000 0.00000 0.00004 0.00004 2.06330 R20 2.06459 -0.00001 0.00000 -0.00004 -0.00004 2.06456 R21 2.06659 0.00003 0.00000 0.00003 0.00003 2.06661 A1 2.12321 -0.00004 0.00000 -0.00311 -0.00329 2.11993 A2 2.06097 -0.00001 0.00000 -0.00102 -0.00097 2.06000 A3 2.09130 0.00008 0.00000 0.00239 0.00240 2.09371 A4 1.92904 -0.00016 0.00000 -0.00889 -0.00908 1.91996 A5 1.79412 -0.00022 0.00000 -0.01032 -0.01037 1.78375 A6 2.15092 0.00014 0.00000 0.00298 0.00286 2.15378 A7 2.06070 -0.00020 0.00000 -0.00136 -0.00130 2.05941 A8 2.07156 0.00006 0.00000 -0.00164 -0.00163 2.06993 A9 1.97193 0.00029 0.00000 0.01090 0.01066 1.98259 A10 1.75527 0.00028 0.00000 0.01292 0.01283 1.76810 A11 2.00067 -0.00006 0.00000 0.00673 0.00661 2.00728 A12 1.84048 -0.00025 0.00000 -0.01142 -0.01135 1.82914 A13 1.88830 0.00028 0.00000 0.00263 0.00261 1.89090 A14 1.94066 0.00015 0.00000 -0.00029 -0.00025 1.94041 A15 1.96084 -0.00021 0.00000 0.00166 0.00166 1.96250 A16 1.82042 0.00011 0.00000 -0.00070 -0.00071 1.81971 A17 1.93376 -0.00006 0.00000 0.00310 0.00303 1.93679 A18 1.87055 -0.00001 0.00000 -0.00047 -0.00045 1.87010 A19 1.93407 0.00008 0.00000 -0.00177 -0.00175 1.93232 A20 1.87512 0.00003 0.00000 0.00183 0.00182 1.87694 A21 1.95900 -0.00006 0.00000 -0.00242 -0.00236 1.95664 A22 1.88756 0.00003 0.00000 -0.00015 -0.00017 1.88739 A23 1.95220 -0.00002 0.00000 0.00224 0.00208 1.95429 A24 1.91482 -0.00003 0.00000 -0.00131 -0.00127 1.91355 A25 1.91970 0.00002 0.00000 -0.00114 -0.00110 1.91860 A26 1.90831 -0.00002 0.00000 -0.00066 -0.00060 1.90771 A27 1.90515 0.00006 0.00000 0.00126 0.00130 1.90645 A28 1.86138 -0.00002 0.00000 -0.00051 -0.00053 1.86085 A29 1.95906 0.00013 0.00000 -0.00478 -0.00486 1.95420 A30 1.84187 -0.00019 0.00000 0.00036 0.00033 1.84220 A31 1.91115 0.00002 0.00000 0.00372 0.00374 1.91489 A32 1.93943 -0.00013 0.00000 -0.00668 -0.00671 1.93272 A33 1.95505 0.00009 0.00000 0.00204 0.00209 1.95714 A34 1.85089 0.00006 0.00000 0.00588 0.00587 1.85676 A35 1.93188 -0.00001 0.00000 -0.00053 -0.00053 1.93135 A36 1.94074 -0.00002 0.00000 0.00005 0.00005 1.94079 A37 1.93531 0.00005 0.00000 0.00042 0.00042 1.93573 A38 1.88393 0.00000 0.00000 -0.00017 -0.00017 1.88376 A39 1.88583 -0.00002 0.00000 0.00001 0.00001 1.88584 A40 1.88410 -0.00001 0.00000 0.00023 0.00023 1.88433 D1 -0.02186 0.00011 0.00000 -0.01623 -0.01627 -0.03813 D2 3.12263 -0.00010 0.00000 -0.00623 -0.00631 3.11632 D3 -3.03016 -0.00019 0.00000 -0.00138 -0.00136 -3.03153 D4 0.11433 -0.00040 0.00000 0.00862 0.00860 0.12293 D5 0.35864 -0.00036 0.00000 0.03006 0.03011 0.38874 D6 -1.75637 -0.00015 0.00000 0.04074 0.04083 -1.71554 D7 2.54144 -0.00014 0.00000 0.03205 0.03212 2.57356 D8 -2.91852 -0.00006 0.00000 0.01469 0.01465 -2.90387 D9 1.24966 0.00015 0.00000 0.02537 0.02537 1.27503 D10 -0.73572 0.00017 0.00000 0.01668 0.01666 -0.71905 D11 -0.83884 -0.00044 0.00000 -0.00540 -0.00553 -0.84437 D12 -2.95385 -0.00023 0.00000 0.00528 0.00519 -2.94866 D13 1.34396 -0.00022 0.00000 -0.00341 -0.00352 1.34044 D14 0.18081 0.00021 0.00000 -0.01494 -0.01500 0.16581 D15 2.32122 0.00017 0.00000 -0.01936 -0.01942 2.30180 D16 -2.02223 0.00030 0.00000 -0.02428 -0.02433 -2.04655 D17 -2.96370 0.00042 0.00000 -0.02500 -0.02502 -2.98872 D18 -0.82329 0.00038 0.00000 -0.02942 -0.02944 -0.85273 D19 1.11645 0.00051 0.00000 -0.03434 -0.03435 1.08210 D20 1.27153 -0.00026 0.00000 -0.05057 -0.05051 1.22103 D21 -2.87124 -0.00029 0.00000 -0.05499 -0.05493 -2.92617 D22 -0.93150 -0.00017 0.00000 -0.05991 -0.05984 -0.99134 D23 -0.66311 -0.00024 0.00000 0.02898 0.02904 -0.63407 D24 1.37767 -0.00024 0.00000 0.03257 0.03260 1.41027 D25 -2.84964 -0.00017 0.00000 0.03114 0.03117 -2.81847 D26 -2.74841 0.00002 0.00000 0.03936 0.03941 -2.70900 D27 -0.70763 0.00002 0.00000 0.04296 0.04296 -0.66467 D28 1.34825 0.00009 0.00000 0.04152 0.04153 1.38978 D29 1.50184 -0.00008 0.00000 0.03937 0.03940 1.54124 D30 -2.74057 -0.00008 0.00000 0.04297 0.04296 -2.69761 D31 -0.68468 -0.00001 0.00000 0.04153 0.04153 -0.64316 D32 1.01295 -0.00008 0.00000 -0.01464 -0.01464 0.99831 D33 -1.10783 -0.00002 0.00000 -0.01440 -0.01439 -1.12222 D34 3.13309 0.00000 0.00000 -0.01234 -0.01236 3.12073 D35 -1.02501 -0.00005 0.00000 -0.01684 -0.01682 -1.04184 D36 3.13740 0.00000 0.00000 -0.01660 -0.01657 3.12082 D37 1.09513 0.00003 0.00000 -0.01454 -0.01454 1.08059 D38 -3.09783 -0.00007 0.00000 -0.01641 -0.01640 -3.11422 D39 1.06458 -0.00002 0.00000 -0.01617 -0.01615 1.04844 D40 -0.97768 0.00001 0.00000 -0.01410 -0.01411 -0.99180 D41 -3.04510 -0.00009 0.00000 -0.03517 -0.03519 -3.08029 D42 -0.95116 -0.00011 0.00000 -0.03570 -0.03572 -0.98688 D43 1.14531 -0.00010 0.00000 -0.03510 -0.03512 1.11019 D44 1.06584 -0.00002 0.00000 -0.03610 -0.03608 1.02976 D45 -3.12340 -0.00004 0.00000 -0.03663 -0.03662 3.12317 D46 -1.02693 -0.00003 0.00000 -0.03603 -0.03602 -1.06295 D47 -0.99963 -0.00005 0.00000 -0.03682 -0.03682 -1.03645 D48 1.09432 -0.00006 0.00000 -0.03736 -0.03735 1.05697 D49 -3.09241 -0.00005 0.00000 -0.03675 -0.03675 -3.12916 D50 -0.85186 0.00031 0.00000 -0.01505 -0.01504 -0.86691 D51 1.20611 0.00007 0.00000 -0.02218 -0.02218 1.18393 D52 -3.01033 0.00011 0.00000 -0.01788 -0.01789 -3.02822 D53 1.27266 0.00025 0.00000 -0.01568 -0.01568 1.25698 D54 -2.95255 0.00000 0.00000 -0.02281 -0.02282 -2.97537 D55 -0.88581 0.00005 0.00000 -0.01851 -0.01853 -0.90434 D56 -2.98038 0.00025 0.00000 -0.01594 -0.01593 -2.99631 D57 -0.92241 0.00001 0.00000 -0.02308 -0.02307 -0.94547 D58 1.14433 0.00006 0.00000 -0.01878 -0.01877 1.12556 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.107208 0.001800 NO RMS Displacement 0.023676 0.001200 NO Predicted change in Energy=-1.663973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000310 -0.120048 0.003182 2 6 0 0.021994 -0.077900 1.393307 3 6 0 1.267665 0.058826 2.186737 4 6 0 2.531150 0.382118 1.365421 5 6 0 2.504110 -0.337488 0.009537 6 6 0 1.257252 0.020473 -0.804370 7 1 0 1.287915 1.069891 -1.120190 8 1 0 1.177193 -0.572836 -1.715787 9 1 0 2.534920 -1.421853 0.167270 10 1 0 3.394718 -0.080433 -0.565665 11 1 0 2.520917 1.459128 1.167715 12 6 0 3.793060 0.056899 2.164181 13 1 0 4.686694 0.343771 1.606274 14 1 0 3.805814 0.590672 3.117342 15 1 0 3.855390 -1.014087 2.376496 16 1 0 1.052303 0.853335 2.911845 17 1 0 1.386516 -0.842382 2.800679 18 1 0 -0.923946 -0.161472 1.920796 19 1 0 -0.965710 -0.116866 -0.492336 20 1 0 -0.008551 -1.223481 0.592700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390932 0.000000 3 C 2.531026 1.483213 0.000000 4 C 2.917706 2.551128 1.541257 0.000000 5 C 2.513231 2.853612 2.534968 1.535247 0.000000 6 C 1.500596 2.522959 2.991371 2.541966 1.531415 7 H 2.082269 3.039350 3.458096 2.863027 2.176265 8 H 2.131883 3.353492 3.954349 3.498425 2.189256 9 H 2.854096 3.102285 2.806527 2.165616 1.096211 10 H 3.441970 3.900364 3.481302 2.165363 1.090925 11 H 3.194274 2.942441 2.137731 1.095054 2.137636 12 C 4.368773 3.851410 2.525497 1.528465 2.541540 13 H 4.974658 4.688559 3.479640 2.169298 2.788791 14 H 4.968397 4.211481 2.755193 2.176578 3.494906 15 H 4.614495 4.066698 2.807752 2.173769 2.808245 16 H 3.242604 2.057837 1.096999 2.190995 3.456761 17 H 3.204578 2.104055 1.096917 2.206706 3.048673 18 H 2.129133 1.086293 2.218652 3.541415 3.928799 19 H 1.085700 2.129020 3.492315 3.991024 3.512862 20 H 1.251070 1.397949 2.411222 3.102438 2.727366 6 7 8 9 10 6 C 0.000000 7 H 1.096340 0.000000 8 H 1.090461 1.750870 0.000000 9 H 2.157967 3.069424 2.471873 0.000000 10 H 2.153119 2.463607 2.546106 1.753811 0.000000 11 H 2.748763 2.627986 3.774792 3.049777 2.477577 12 C 3.904349 4.253116 4.721597 2.785189 2.762173 13 H 4.204378 4.417302 4.918623 3.133416 2.562513 14 H 4.711700 4.952387 5.623392 3.790561 3.766155 15 H 4.235391 4.812661 4.910624 2.605877 3.120936 16 H 3.813911 4.044715 4.844021 3.861001 4.295568 17 H 3.709124 4.363453 4.529342 2.930778 3.993208 18 H 3.495320 3.956789 4.220041 4.077642 4.983966 19 H 2.248953 2.623246 2.509338 3.793743 4.361197 20 H 2.258646 3.142351 2.675526 2.586423 3.772347 11 12 13 14 15 11 H 0.000000 12 C 2.139519 0.000000 13 H 2.475267 1.091850 0.000000 14 H 2.491229 1.092516 1.766419 0.000000 15 H 3.059210 1.093606 1.768640 1.768208 0.000000 16 H 2.359195 2.950434 3.895249 2.773633 3.410448 17 H 3.041445 2.646751 3.704691 2.829651 2.510927 18 H 3.880793 4.728327 5.642117 4.936403 4.876133 19 H 4.170863 5.452813 6.046985 6.024768 5.681392 20 H 3.731654 4.308268 5.052617 4.920808 4.260964 16 17 18 19 20 16 H 0.000000 17 H 1.731910 0.000000 18 H 2.432606 2.564384 0.000000 19 H 4.074569 4.111361 2.413905 0.000000 20 H 3.288922 2.639435 1.931231 1.821553 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.909371 0.084526 -0.016431 2 6 0 -1.168068 1.260498 0.031035 3 6 0 0.314106 1.293756 -0.013414 4 6 0 0.986363 -0.052573 -0.346489 5 6 0 0.216569 -1.221843 0.283757 6 6 0 -1.246804 -1.253480 -0.166546 7 1 0 -1.319732 -1.499642 -1.232401 8 1 0 -1.823789 -2.011326 0.364362 9 1 0 0.257887 -1.143830 1.376407 10 1 0 0.694157 -2.166576 0.020121 11 1 0 0.941438 -0.175668 -1.433675 12 6 0 2.456744 -0.040470 0.070688 13 1 0 2.947708 -0.970915 -0.221484 14 1 0 2.994275 0.785803 -0.400402 15 1 0 2.554054 0.068185 1.154523 16 1 0 0.554911 2.054023 -0.766683 17 1 0 0.678155 1.721882 0.928607 18 1 0 -1.706912 2.199823 0.116759 19 1 0 -2.990022 0.164984 -0.083240 20 1 0 -1.679365 0.550767 1.121502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3845524 2.2579919 1.6116565 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.3669607841 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.909371 0.084526 -0.016431 2 C 2 1.9255 1.100 -1.168068 1.260498 0.031035 3 C 3 1.9255 1.100 0.314106 1.293756 -0.013414 4 C 4 1.9255 1.100 0.986363 -0.052573 -0.346489 5 C 5 1.9255 1.100 0.216569 -1.221843 0.283757 6 C 6 1.9255 1.100 -1.246804 -1.253480 -0.166546 7 H 7 1.4430 1.100 -1.319732 -1.499642 -1.232401 8 H 8 1.4430 1.100 -1.823789 -2.011326 0.364362 9 H 9 1.4430 1.100 0.257887 -1.143830 1.376407 10 H 10 1.4430 1.100 0.694157 -2.166576 0.020121 11 H 11 1.4430 1.100 0.941438 -0.175668 -1.433675 12 C 12 1.9255 1.100 2.456744 -0.040470 0.070688 13 H 13 1.4430 1.100 2.947708 -0.970915 -0.221484 14 H 14 1.4430 1.100 2.994275 0.785803 -0.400402 15 H 15 1.4430 1.100 2.554054 0.068185 1.154523 16 H 16 1.4430 1.100 0.554911 2.054023 -0.766683 17 H 17 1.4430 1.100 0.678155 1.721882 0.928607 18 H 18 1.4430 1.100 -1.706912 2.199823 0.116759 19 H 19 1.4430 1.100 -2.990022 0.164984 -0.083240 20 H 20 1.4430 1.100 -1.679365 0.550767 1.121502 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.70D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 0.000247 0.000229 Ang= 0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1260 7. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1363 230. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -274.432246306 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000464564 0.000098070 -0.000602848 2 6 -0.000000686 0.001129862 0.000459591 3 6 0.000345069 0.000219187 -0.000183105 4 6 -0.000019926 0.000013609 0.000205151 5 6 -0.000039696 -0.000289674 0.000150046 6 6 -0.000126986 0.000640275 0.000715850 7 1 0.000016876 -0.000085969 -0.000678533 8 1 -0.000093808 -0.000398548 0.000179401 9 1 0.000184127 0.000003476 -0.000224222 10 1 0.000024238 0.000182302 0.000120083 11 1 -0.000136608 -0.000008363 -0.000316002 12 6 0.000009980 0.000165552 0.000071946 13 1 -0.000000689 0.000019192 0.000028435 14 1 -0.000052986 -0.000044573 0.000011052 15 1 0.000021815 -0.000020984 -0.000029891 16 1 0.000049255 -0.000250069 0.000468054 17 1 -0.000032501 -0.000174106 -0.000238016 18 1 -0.000173112 0.000108041 -0.000007578 19 1 -0.000052495 0.000632730 -0.000106536 20 1 -0.000386431 -0.001940008 -0.000022878 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940008 RMS 0.000388753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006516 RMS 0.000174165 Search for a saddle point. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00011 0.00323 0.00398 0.00697 0.00834 Eigenvalues --- 0.01663 0.02693 0.02785 0.03043 0.03459 Eigenvalues --- 0.03711 0.03788 0.04005 0.04131 0.04351 Eigenvalues --- 0.04495 0.04525 0.05061 0.05409 0.06220 Eigenvalues --- 0.06925 0.07285 0.07688 0.08971 0.09997 Eigenvalues --- 0.10823 0.11056 0.11639 0.12201 0.14206 Eigenvalues --- 0.14570 0.14932 0.16000 0.19098 0.19946 Eigenvalues --- 0.24568 0.24798 0.25279 0.28935 0.29247 Eigenvalues --- 0.29828 0.32201 0.32362 0.32549 0.32710 Eigenvalues --- 0.33010 0.33244 0.33735 0.33846 0.33987 Eigenvalues --- 0.34196 0.35377 0.35469 0.40286 Eigenvectors required to have negative eigenvalues: R7 D22 D19 D4 R4 1 0.32371 -0.26605 -0.26271 0.23068 -0.22322 D5 D20 D21 D6 D17 1 0.21490 -0.21204 -0.21182 0.20937 -0.20869 RFO step: Lambda0=5.116882596D-04 Lambda=-1.23856708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01105480 RMS(Int)= 0.00017932 Iteration 2 RMS(Cart)= 0.00012190 RMS(Int)= 0.00011454 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62848 0.00031 0.00000 0.00265 0.00297 2.63145 R2 2.83572 -0.00022 0.00000 0.00548 0.00554 2.84126 R3 2.05168 0.00010 0.00000 0.00036 0.00036 2.05204 R4 2.36418 0.00101 0.00000 -0.04393 -0.04389 2.32029 R5 2.80287 0.00031 0.00000 -0.00809 -0.00810 2.79477 R6 2.05280 0.00014 0.00000 0.00085 0.00085 2.05365 R7 2.64174 0.00092 0.00000 0.07597 0.07566 2.71740 R8 2.91255 -0.00005 0.00000 -0.00034 -0.00041 2.91214 R9 2.07303 0.00011 0.00000 0.00189 0.00189 2.07492 R10 2.07287 0.00002 0.00000 0.00131 0.00131 2.07418 R11 2.90120 -0.00006 0.00000 -0.00043 -0.00046 2.90073 R12 2.06935 0.00005 0.00000 0.00000 0.00000 2.06936 R13 2.88838 -0.00001 0.00000 0.00015 0.00015 2.88853 R14 2.89396 0.00000 0.00000 0.00015 0.00014 2.89410 R15 2.07154 -0.00004 0.00000 -0.00019 -0.00019 2.07135 R16 2.06155 0.00000 0.00000 0.00025 0.00025 2.06180 R17 2.07178 0.00012 0.00000 -0.00149 -0.00149 2.07030 R18 2.06067 0.00007 0.00000 0.00052 0.00052 2.06120 R19 2.06330 -0.00000 0.00000 -0.00007 -0.00007 2.06322 R20 2.06456 -0.00001 0.00000 -0.00001 -0.00001 2.06455 R21 2.06661 0.00001 0.00000 -0.00002 -0.00002 2.06659 A1 2.11993 -0.00004 0.00000 -0.00391 -0.00434 2.11559 A2 2.06000 0.00011 0.00000 -0.00111 -0.00161 2.05839 A3 2.09371 -0.00009 0.00000 -0.00214 -0.00258 2.09113 A4 1.91996 0.00009 0.00000 0.00147 0.00141 1.92137 A5 1.78375 0.00000 0.00000 0.00258 0.00261 1.78635 A6 2.15378 -0.00019 0.00000 0.00000 -0.00006 2.15372 A7 2.05941 0.00006 0.00000 -0.00001 -0.00040 2.05900 A8 2.06993 0.00013 0.00000 -0.00043 -0.00068 2.06926 A9 1.98259 -0.00004 0.00000 0.01032 0.01004 1.99263 A10 1.76810 -0.00015 0.00000 -0.01012 -0.00987 1.75822 A11 2.00728 0.00005 0.00000 0.00529 0.00528 2.01257 A12 1.82914 0.00000 0.00000 -0.00377 -0.00375 1.82539 A13 1.89090 -0.00003 0.00000 -0.00210 -0.00216 1.88874 A14 1.94041 -0.00000 0.00000 0.00135 0.00134 1.94174 A15 1.96250 0.00004 0.00000 0.00512 0.00514 1.96764 A16 1.81971 -0.00006 0.00000 -0.00779 -0.00780 1.81192 A17 1.93679 0.00003 0.00000 0.00257 0.00258 1.93936 A18 1.87010 -0.00002 0.00000 -0.00092 -0.00094 1.86916 A19 1.93232 -0.00001 0.00000 -0.00103 -0.00103 1.93129 A20 1.87694 -0.00004 0.00000 -0.00130 -0.00133 1.87561 A21 1.95664 0.00001 0.00000 0.00084 0.00086 1.95750 A22 1.88739 0.00003 0.00000 -0.00032 -0.00031 1.88708 A23 1.95429 -0.00010 0.00000 0.00040 0.00029 1.95458 A24 1.91355 0.00008 0.00000 0.00164 0.00172 1.91527 A25 1.91860 -0.00003 0.00000 -0.00314 -0.00316 1.91544 A26 1.90771 0.00005 0.00000 0.00217 0.00219 1.90990 A27 1.90645 0.00004 0.00000 -0.00042 -0.00038 1.90606 A28 1.86085 -0.00004 0.00000 -0.00067 -0.00069 1.86016 A29 1.95420 0.00021 0.00000 -0.00045 -0.00038 1.95382 A30 1.84220 0.00006 0.00000 0.00998 0.00999 1.85219 A31 1.91489 -0.00019 0.00000 -0.00504 -0.00515 1.90974 A32 1.93272 -0.00001 0.00000 0.00277 0.00267 1.93539 A33 1.95714 -0.00003 0.00000 -0.00639 -0.00639 1.95075 A34 1.85676 -0.00004 0.00000 0.00011 0.00015 1.85691 A35 1.93135 0.00001 0.00000 -0.00022 -0.00022 1.93113 A36 1.94079 -0.00004 0.00000 0.00001 0.00001 1.94081 A37 1.93573 0.00001 0.00000 0.00002 0.00002 1.93575 A38 1.88376 0.00002 0.00000 -0.00003 -0.00003 1.88373 A39 1.88584 -0.00001 0.00000 0.00009 0.00009 1.88593 A40 1.88433 0.00001 0.00000 0.00014 0.00014 1.88447 D1 -0.03813 -0.00002 0.00000 -0.03336 -0.03333 -0.07146 D2 3.11632 -0.00007 0.00000 0.00734 0.00738 3.12370 D3 -3.03153 0.00020 0.00000 0.02198 0.02204 -3.00949 D4 0.12293 0.00015 0.00000 0.06268 0.06274 0.18567 D5 0.38874 0.00002 0.00000 0.02863 0.02869 0.41744 D6 -1.71554 -0.00012 0.00000 0.01920 0.01927 -1.69628 D7 2.57356 -0.00001 0.00000 0.01625 0.01635 2.58991 D8 -2.90387 -0.00019 0.00000 -0.02768 -0.02762 -2.93148 D9 1.27503 -0.00033 0.00000 -0.03711 -0.03704 1.23799 D10 -0.71905 -0.00023 0.00000 -0.04006 -0.03996 -0.75901 D11 -0.84437 -0.00018 0.00000 -0.02447 -0.02474 -0.86911 D12 -2.94866 -0.00032 0.00000 -0.03390 -0.03416 -2.98283 D13 1.34044 -0.00021 0.00000 -0.03685 -0.03708 1.30336 D14 0.16581 0.00008 0.00000 0.01372 0.01372 0.17953 D15 2.30180 0.00011 0.00000 0.01594 0.01591 2.31772 D16 -2.04655 0.00003 0.00000 0.00457 0.00456 -2.04200 D17 -2.98872 0.00013 0.00000 -0.02720 -0.02721 -3.01593 D18 -0.85273 0.00016 0.00000 -0.02499 -0.02502 -0.87774 D19 1.08210 0.00008 0.00000 -0.03636 -0.03637 1.04573 D20 1.22103 0.00027 0.00000 -0.02169 -0.02158 1.19945 D21 -2.92617 0.00030 0.00000 -0.01947 -0.01938 -2.94555 D22 -0.99134 0.00021 0.00000 -0.03084 -0.03074 -1.02208 D23 -0.63407 -0.00013 0.00000 0.00740 0.00745 -0.62662 D24 1.41027 -0.00017 0.00000 0.00668 0.00670 1.41696 D25 -2.81847 -0.00015 0.00000 0.00519 0.00521 -2.81326 D26 -2.70900 -0.00017 0.00000 0.00760 0.00764 -2.70136 D27 -0.66467 -0.00021 0.00000 0.00689 0.00689 -0.65778 D28 1.38978 -0.00019 0.00000 0.00540 0.00540 1.39518 D29 1.54124 -0.00011 0.00000 0.01323 0.01328 1.55453 D30 -2.69761 -0.00015 0.00000 0.01251 0.01253 -2.68508 D31 -0.64316 -0.00013 0.00000 0.01102 0.01104 -0.63212 D32 0.99831 0.00002 0.00000 -0.01186 -0.01188 0.98643 D33 -1.12222 -0.00004 0.00000 -0.01601 -0.01604 -1.13826 D34 3.12073 -0.00002 0.00000 -0.01432 -0.01437 3.10637 D35 -1.04184 0.00004 0.00000 -0.01139 -0.01138 -1.05321 D36 3.12082 -0.00001 0.00000 -0.01554 -0.01554 3.10528 D37 1.08059 0.00001 0.00000 -0.01385 -0.01386 1.06673 D38 -3.11422 0.00003 0.00000 -0.01066 -0.01065 -3.12487 D39 1.04844 -0.00002 0.00000 -0.01481 -0.01481 1.03363 D40 -0.99180 -0.00000 0.00000 -0.01312 -0.01313 -1.00493 D41 -3.08029 0.00005 0.00000 0.01230 0.01232 -3.06797 D42 -0.98688 0.00005 0.00000 0.01213 0.01214 -0.97473 D43 1.11019 0.00005 0.00000 0.01233 0.01234 1.12252 D44 1.02976 0.00001 0.00000 0.00911 0.00909 1.03885 D45 3.12317 0.00001 0.00000 0.00893 0.00892 3.13209 D46 -1.06295 0.00001 0.00000 0.00913 0.00911 -1.05384 D47 -1.03645 0.00004 0.00000 0.01042 0.01042 -1.02603 D48 1.05697 0.00004 0.00000 0.01025 0.01025 1.06721 D49 -3.12916 0.00004 0.00000 0.01044 0.01044 -3.11871 D50 -0.86691 -0.00003 0.00000 -0.00642 -0.00651 -0.87342 D51 1.18393 0.00017 0.00000 0.00760 0.00754 1.19147 D52 -3.02822 0.00009 0.00000 0.00542 0.00533 -3.02289 D53 1.25698 0.00004 0.00000 -0.00258 -0.00263 1.25435 D54 -2.97537 0.00024 0.00000 0.01143 0.01143 -2.96395 D55 -0.90434 0.00016 0.00000 0.00925 0.00922 -0.89512 D56 -2.99631 0.00004 0.00000 -0.00241 -0.00244 -2.99875 D57 -0.94547 0.00025 0.00000 0.01160 0.01161 -0.93386 D58 1.12556 0.00016 0.00000 0.00942 0.00941 1.13497 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.065831 0.001800 NO RMS Displacement 0.011049 0.001200 NO Predicted change in Energy=-5.465175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001798 -0.136796 0.008499 2 6 0 0.023219 -0.069228 1.399140 3 6 0 1.268276 0.069154 2.185215 4 6 0 2.534156 0.383365 1.364470 5 6 0 2.505844 -0.334109 0.007761 6 6 0 1.254926 0.019520 -0.801942 7 1 0 1.281038 1.066355 -1.123951 8 1 0 1.177874 -0.580004 -1.709877 9 1 0 2.546038 -1.418620 0.161647 10 1 0 3.393424 -0.068306 -0.568399 11 1 0 2.530514 1.460425 1.166791 12 6 0 3.792624 0.051356 2.166020 13 1 0 4.688522 0.343005 1.614332 14 1 0 3.801277 0.577161 3.123641 15 1 0 3.854078 -1.021380 2.369514 16 1 0 1.052703 0.868747 2.906173 17 1 0 1.379883 -0.825330 2.811466 18 1 0 -0.918560 -0.172412 1.931508 19 1 0 -0.968880 -0.111831 -0.484742 20 1 0 -0.015445 -1.234803 0.557864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392506 0.000000 3 C 2.528556 1.478929 0.000000 4 C 2.922377 2.551636 1.541040 0.000000 5 C 2.515392 2.858238 2.536829 1.535002 0.000000 6 C 1.503531 2.523834 2.987599 2.542077 1.531492 7 H 2.091813 3.039349 3.456176 2.868627 2.177664 8 H 2.130933 3.355608 3.949851 3.495596 2.185005 9 H 2.856220 3.117189 2.817974 2.166582 1.096112 10 H 3.444566 3.902498 3.481026 2.162945 1.091059 11 H 3.210196 2.946244 2.136837 1.095056 2.136425 12 C 4.368974 3.848514 2.524484 1.528546 2.542139 13 H 4.980763 4.688421 3.478359 2.169182 2.793499 14 H 4.967617 4.203028 2.748601 2.176656 3.495321 15 H 4.607022 4.064935 2.812401 2.173848 2.804988 16 H 3.243394 2.052019 1.097999 2.192521 3.458219 17 H 3.199960 2.099260 1.097610 2.210676 3.061021 18 H 2.130653 1.086743 2.214717 3.542834 3.931093 19 H 1.085890 2.129574 3.488021 3.992000 3.516485 20 H 1.227846 1.437987 2.448778 3.125628 2.733269 6 7 8 9 10 6 C 0.000000 7 H 1.095553 0.000000 8 H 1.090739 1.750557 0.000000 9 H 2.159565 3.070520 2.465310 0.000000 10 H 2.153005 2.461356 2.544302 1.753390 0.000000 11 H 2.753042 2.638936 3.777328 3.049501 2.468303 12 C 3.905089 4.261713 4.717851 2.780705 2.765995 13 H 4.211009 4.430844 4.922089 3.131110 2.571142 14 H 4.712225 4.963159 5.619979 3.785785 3.770163 15 H 4.230507 4.814922 4.898807 2.596814 3.122801 16 H 3.809488 4.041421 4.839676 3.872277 4.292983 17 H 3.712964 4.367580 4.532498 2.955242 4.006360 18 H 3.497517 3.963408 4.221475 4.085203 4.985337 19 H 2.250151 2.618938 2.515689 3.805281 4.363323 20 H 2.244157 3.131245 2.644886 2.598456 3.774861 11 12 13 14 15 11 H 0.000000 12 C 2.139359 0.000000 13 H 2.471015 1.091811 0.000000 14 H 2.494845 1.092512 1.766365 0.000000 15 H 3.059039 1.093594 1.768656 1.768284 0.000000 16 H 2.357851 2.953493 3.894154 2.772539 3.421737 17 H 3.041971 2.646979 3.707455 2.815596 2.520991 18 H 3.891923 4.722322 5.639647 4.925434 4.867306 19 H 4.176758 5.452072 6.051378 6.020758 5.677585 20 H 3.757254 4.329175 5.072761 4.943055 4.277947 16 17 18 19 20 16 H 0.000000 17 H 1.727980 0.000000 18 H 2.433077 2.546266 0.000000 19 H 4.067756 4.109837 2.417533 0.000000 20 H 3.328727 2.682039 1.957342 1.804752 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.910172 0.087290 -0.001237 2 6 0 -1.165119 1.263412 0.025309 3 6 0 0.312849 1.292043 -0.019644 4 6 0 0.988259 -0.053899 -0.346854 5 6 0 0.217318 -1.225586 0.276869 6 6 0 -1.247117 -1.251471 -0.170597 7 1 0 -1.325986 -1.497525 -1.235244 8 1 0 -1.820100 -2.010182 0.363970 9 1 0 0.263439 -1.158972 1.369982 10 1 0 0.693373 -2.168054 0.002032 11 1 0 0.950211 -0.177187 -1.434283 12 6 0 2.456272 -0.038023 0.078751 13 1 0 2.953703 -0.962896 -0.219952 14 1 0 2.991974 0.795677 -0.381195 15 1 0 2.546939 0.060331 1.164133 16 1 0 0.551855 2.051512 -0.775743 17 1 0 0.676188 1.732175 0.917916 18 1 0 -1.699921 2.203272 0.133287 19 1 0 -2.989180 0.170496 -0.090548 20 1 0 -1.706238 0.518761 1.130068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3797432 2.2576052 1.6107985 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.2736100157 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.910172 0.087290 -0.001237 2 C 2 1.9255 1.100 -1.165119 1.263412 0.025309 3 C 3 1.9255 1.100 0.312849 1.292043 -0.019644 4 C 4 1.9255 1.100 0.988259 -0.053899 -0.346854 5 C 5 1.9255 1.100 0.217318 -1.225586 0.276869 6 C 6 1.9255 1.100 -1.247117 -1.251471 -0.170597 7 H 7 1.4430 1.100 -1.325986 -1.497525 -1.235244 8 H 8 1.4430 1.100 -1.820100 -2.010182 0.363970 9 H 9 1.4430 1.100 0.263439 -1.158972 1.369982 10 H 10 1.4430 1.100 0.693373 -2.168054 0.002032 11 H 11 1.4430 1.100 0.950211 -0.177187 -1.434283 12 C 12 1.9255 1.100 2.456272 -0.038023 0.078751 13 H 13 1.4430 1.100 2.953703 -0.962896 -0.219952 14 H 14 1.4430 1.100 2.991974 0.795677 -0.381195 15 H 15 1.4430 1.100 2.546939 0.060331 1.164133 16 H 16 1.4430 1.100 0.551855 2.051512 -0.775743 17 H 17 1.4430 1.100 0.676188 1.732175 0.917916 18 H 18 1.4430 1.100 -1.699921 2.203272 0.133287 19 H 19 1.4430 1.100 -2.989180 0.170496 -0.090548 20 H 20 1.4430 1.100 -1.706238 0.518761 1.130068 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.92D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000849 0.000253 -0.000064 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1391. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1360 260. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1391. Iteration 1 A^-1*A deviation from orthogonality is 5.96D-15 for 1382 255. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -274.432309698 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000395426 0.001292020 -0.000786253 2 6 0.000420698 0.000633605 0.001522358 3 6 -0.000132144 0.000458720 -0.000100607 4 6 0.000064077 0.000205085 0.000305850 5 6 0.000006778 0.000047509 0.000138313 6 6 -0.000065810 -0.000354392 -0.000015666 7 1 -0.000052603 0.000004401 -0.000297967 8 1 -0.000043588 -0.000171918 0.000114715 9 1 -0.000053905 -0.000009647 -0.000115333 10 1 0.000032275 0.000068704 0.000089201 11 1 -0.000183642 -0.000022911 -0.000206381 12 6 0.000026287 0.000181197 0.000044903 13 1 0.000004363 -0.000034943 0.000000661 14 1 0.000000109 -0.000007534 0.000000156 15 1 -0.000009753 -0.000028250 0.000008575 16 1 -0.000002611 -0.000207862 0.000478002 17 1 0.000017020 -0.000264828 -0.000405910 18 1 -0.000096527 0.000836615 0.000066820 19 1 -0.000088961 0.000232882 -0.000031810 20 1 -0.000237490 -0.002858452 -0.000809628 ------------------------------------------------------------------- Cartesian Forces: Max 0.002858452 RMS 0.000521480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001786487 RMS 0.000237685 Search for a saddle point. Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00189 0.00319 0.00380 0.00600 0.00834 Eigenvalues --- 0.01663 0.02694 0.02790 0.03049 0.03474 Eigenvalues --- 0.03711 0.03788 0.04006 0.04133 0.04351 Eigenvalues --- 0.04495 0.04525 0.05059 0.05409 0.06219 Eigenvalues --- 0.06924 0.07283 0.07686 0.08972 0.09986 Eigenvalues --- 0.10707 0.11064 0.11612 0.12201 0.14175 Eigenvalues --- 0.14566 0.14929 0.15966 0.19094 0.19925 Eigenvalues --- 0.24554 0.24771 0.25271 0.28930 0.29236 Eigenvalues --- 0.29820 0.32200 0.32361 0.32549 0.32709 Eigenvalues --- 0.33010 0.33244 0.33734 0.33846 0.33986 Eigenvalues --- 0.34196 0.35374 0.35469 0.40141 Eigenvectors required to have negative eigenvalues: R7 D4 R4 D22 D5 1 -0.51603 -0.30071 0.28374 0.20843 -0.20819 D6 D1 D13 D20 D7 1 -0.20703 0.20368 0.18293 0.17033 -0.16853 RFO step: Lambda0=9.184522811D-05 Lambda=-1.64381606D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02378883 RMS(Int)= 0.00040418 Iteration 2 RMS(Cart)= 0.00042292 RMS(Int)= 0.00013638 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63145 0.00067 0.00000 -0.00419 -0.00380 2.62765 R2 2.84126 -0.00020 0.00000 -0.00801 -0.00799 2.83327 R3 2.05204 0.00010 0.00000 -0.00015 -0.00015 2.05189 R4 2.32029 0.00125 0.00000 0.05621 0.05622 2.37652 R5 2.79477 -0.00016 0.00000 0.01119 0.01122 2.80599 R6 2.05365 0.00004 0.00000 -0.00055 -0.00055 2.05309 R7 2.71740 0.00179 0.00000 -0.08722 -0.08758 2.62982 R8 2.91214 -0.00005 0.00000 -0.00133 -0.00136 2.91079 R9 2.07492 0.00016 0.00000 -0.00254 -0.00254 2.07238 R10 2.07418 -0.00000 0.00000 -0.00112 -0.00112 2.07306 R11 2.90073 0.00018 0.00000 -0.00037 -0.00038 2.90035 R12 2.06936 0.00002 0.00000 0.00043 0.00043 2.06979 R13 2.88853 0.00001 0.00000 -0.00010 -0.00010 2.88843 R14 2.89410 0.00003 0.00000 0.00051 0.00045 2.89455 R15 2.07135 -0.00002 0.00000 -0.00044 -0.00044 2.07091 R16 2.06180 0.00000 0.00000 -0.00007 -0.00007 2.06173 R17 2.07030 0.00010 0.00000 0.00140 0.00140 2.07170 R18 2.06120 -0.00000 0.00000 0.00065 0.00065 2.06185 R19 2.06322 0.00000 0.00000 0.00007 0.00007 2.06329 R20 2.06455 -0.00000 0.00000 -0.00001 -0.00001 2.06454 R21 2.06659 0.00002 0.00000 -0.00003 -0.00003 2.06657 A1 2.11559 -0.00007 0.00000 0.00919 0.00845 2.12405 A2 2.05839 0.00004 0.00000 0.00160 0.00133 2.05972 A3 2.09113 0.00001 0.00000 -0.00129 -0.00157 2.08956 A4 1.92137 -0.00024 0.00000 0.00420 0.00409 1.92546 A5 1.78635 -0.00003 0.00000 0.00235 0.00233 1.78868 A6 2.15372 0.00003 0.00000 -0.00202 -0.00226 2.15147 A7 2.05900 0.00002 0.00000 0.00069 0.00043 2.05943 A8 2.06926 -0.00004 0.00000 0.00308 0.00294 2.07220 A9 1.99263 -0.00002 0.00000 -0.01048 -0.01088 1.98175 A10 1.75822 0.00017 0.00000 0.00147 0.00169 1.75991 A11 2.01257 -0.00002 0.00000 -0.00848 -0.00862 2.00395 A12 1.82539 0.00006 0.00000 0.00761 0.00768 1.83307 A13 1.88874 -0.00007 0.00000 0.00314 0.00307 1.89181 A14 1.94174 0.00003 0.00000 -0.00193 -0.00189 1.93986 A15 1.96764 0.00003 0.00000 -0.00584 -0.00579 1.96186 A16 1.81192 -0.00002 0.00000 0.00818 0.00813 1.82005 A17 1.93936 -0.00001 0.00000 -0.00138 -0.00146 1.93790 A18 1.86916 0.00000 0.00000 0.00089 0.00088 1.87004 A19 1.93129 0.00001 0.00000 0.00050 0.00055 1.93184 A20 1.87561 -0.00002 0.00000 0.00102 0.00099 1.87660 A21 1.95750 0.00001 0.00000 -0.00113 -0.00105 1.95645 A22 1.88708 0.00002 0.00000 0.00026 0.00025 1.88733 A23 1.95458 0.00010 0.00000 0.00361 0.00318 1.95776 A24 1.91527 0.00002 0.00000 -0.00144 -0.00126 1.91401 A25 1.91544 -0.00007 0.00000 0.00079 0.00087 1.91631 A26 1.90990 -0.00006 0.00000 -0.00117 -0.00108 1.90882 A27 1.90606 -0.00003 0.00000 -0.00236 -0.00220 1.90386 A28 1.86016 0.00003 0.00000 0.00040 0.00034 1.86050 A29 1.95382 -0.00001 0.00000 0.00806 0.00780 1.96162 A30 1.85219 0.00000 0.00000 -0.00817 -0.00806 1.84413 A31 1.90974 -0.00005 0.00000 -0.00048 -0.00048 1.90926 A32 1.93539 -0.00007 0.00000 0.00306 0.00305 1.93844 A33 1.95075 0.00014 0.00000 0.00090 0.00105 1.95180 A34 1.85691 -0.00003 0.00000 -0.00444 -0.00449 1.85242 A35 1.93113 0.00000 0.00000 0.00050 0.00050 1.93162 A36 1.94081 0.00001 0.00000 -0.00008 -0.00008 1.94073 A37 1.93575 -0.00001 0.00000 -0.00010 -0.00010 1.93565 A38 1.88373 0.00000 0.00000 -0.00003 -0.00003 1.88370 A39 1.88593 -0.00001 0.00000 -0.00016 -0.00016 1.88577 A40 1.88447 0.00000 0.00000 -0.00014 -0.00014 1.88433 D1 -0.07146 0.00005 0.00000 0.03748 0.03747 -0.03399 D2 3.12370 -0.00020 0.00000 -0.00155 -0.00152 3.12218 D3 -3.00949 0.00014 0.00000 -0.01516 -0.01518 -3.02467 D4 0.18567 -0.00012 0.00000 -0.05419 -0.05417 0.13150 D5 0.41744 -0.00012 0.00000 -0.06057 -0.06054 0.35689 D6 -1.69628 -0.00004 0.00000 -0.06372 -0.06358 -1.75985 D7 2.58991 0.00002 0.00000 -0.05409 -0.05400 2.53591 D8 -2.93148 -0.00021 0.00000 -0.00659 -0.00665 -2.93813 D9 1.23799 -0.00012 0.00000 -0.00974 -0.00968 1.22831 D10 -0.75901 -0.00007 0.00000 -0.00012 -0.00011 -0.75912 D11 -0.86911 -0.00044 0.00000 -0.00078 -0.00114 -0.87026 D12 -2.98283 -0.00035 0.00000 -0.00393 -0.00418 -2.98700 D13 1.30336 -0.00030 0.00000 0.00570 0.00540 1.30876 D14 0.17953 0.00005 0.00000 0.01098 0.01095 0.19047 D15 2.31772 0.00011 0.00000 0.00891 0.00885 2.32656 D16 -2.04200 0.00009 0.00000 0.02276 0.02276 -2.01924 D17 -3.01593 0.00031 0.00000 0.05016 0.05013 -2.96580 D18 -0.87774 0.00037 0.00000 0.04809 0.04803 -0.82971 D19 1.04573 0.00035 0.00000 0.06195 0.06194 1.10767 D20 1.19945 0.00012 0.00000 0.05467 0.05479 1.25423 D21 -2.94555 0.00018 0.00000 0.05260 0.05269 -2.89286 D22 -1.02208 0.00016 0.00000 0.06645 0.06660 -0.95548 D23 -0.62662 -0.00005 0.00000 -0.03131 -0.03120 -0.65782 D24 1.41696 -0.00008 0.00000 -0.03031 -0.03029 1.38668 D25 -2.81326 -0.00005 0.00000 -0.02921 -0.02917 -2.84243 D26 -2.70136 -0.00013 0.00000 -0.03387 -0.03378 -2.73515 D27 -0.65778 -0.00016 0.00000 -0.03286 -0.03287 -0.69065 D28 1.39518 -0.00013 0.00000 -0.03176 -0.03175 1.36342 D29 1.55453 -0.00014 0.00000 -0.03916 -0.03908 1.51545 D30 -2.68508 -0.00017 0.00000 -0.03816 -0.03816 -2.72324 D31 -0.63212 -0.00015 0.00000 -0.03706 -0.03705 -0.66916 D32 0.98643 0.00005 0.00000 0.00756 0.00749 0.99391 D33 -1.13826 0.00004 0.00000 0.00763 0.00760 -1.13066 D34 3.10637 0.00003 0.00000 0.00752 0.00742 3.11379 D35 -1.05321 0.00007 0.00000 0.00664 0.00665 -1.04657 D36 3.10528 0.00006 0.00000 0.00672 0.00676 3.11204 D37 1.06673 0.00005 0.00000 0.00661 0.00658 1.07331 D38 -3.12487 0.00006 0.00000 0.00633 0.00632 -3.11855 D39 1.03363 0.00005 0.00000 0.00640 0.00643 1.04006 D40 -1.00493 0.00004 0.00000 0.00629 0.00626 -0.99867 D41 -3.06797 -0.00002 0.00000 -0.00050 -0.00051 -3.06849 D42 -0.97473 -0.00001 0.00000 -0.00027 -0.00027 -0.97501 D43 1.12252 -0.00001 0.00000 -0.00057 -0.00058 1.12195 D44 1.03885 -0.00001 0.00000 0.00175 0.00176 1.04061 D45 3.13209 0.00000 0.00000 0.00199 0.00200 3.13409 D46 -1.05384 0.00000 0.00000 0.00169 0.00170 -1.05214 D47 -1.02603 0.00000 0.00000 0.00100 0.00100 -1.02502 D48 1.06721 0.00001 0.00000 0.00124 0.00124 1.06845 D49 -3.11871 0.00001 0.00000 0.00094 0.00094 -3.11777 D50 -0.87342 0.00005 0.00000 0.03850 0.03842 -0.83500 D51 1.19147 0.00001 0.00000 0.03547 0.03539 1.22686 D52 -3.02289 0.00002 0.00000 0.03250 0.03244 -2.99044 D53 1.25435 0.00011 0.00000 0.03826 0.03820 1.29255 D54 -2.96395 0.00006 0.00000 0.03524 0.03516 -2.92878 D55 -0.89512 0.00007 0.00000 0.03226 0.03222 -0.86290 D56 -2.99875 0.00010 0.00000 0.03675 0.03675 -2.96199 D57 -0.93386 0.00005 0.00000 0.03372 0.03372 -0.90014 D58 1.13497 0.00006 0.00000 0.03075 0.03077 1.16574 Item Value Threshold Converged? Maximum Force 0.001786 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.086778 0.001800 NO RMS Displacement 0.023818 0.001200 NO Predicted change in Energy=-3.592819D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000668 -0.106563 0.003886 2 6 0 0.020042 -0.067697 1.393701 3 6 0 1.269457 0.045073 2.188102 4 6 0 2.529184 0.380575 1.367662 5 6 0 2.508994 -0.334797 0.009927 6 6 0 1.257914 0.007062 -0.805015 7 1 0 1.289410 1.044189 -1.158903 8 1 0 1.172227 -0.615264 -1.697108 9 1 0 2.557730 -1.418773 0.163463 10 1 0 3.394965 -0.061309 -0.565038 11 1 0 2.510127 1.458236 1.172890 12 6 0 3.793620 0.063631 2.165804 13 1 0 4.684637 0.369874 1.614051 14 1 0 3.796272 0.585846 3.125416 15 1 0 3.870587 -1.008852 2.365239 16 1 0 1.063578 0.823218 2.932921 17 1 0 1.387447 -0.871251 2.779599 18 1 0 -0.928393 -0.136925 1.919109 19 1 0 -0.964015 -0.078350 -0.493685 20 1 0 -0.034739 -1.211655 0.603111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390493 0.000000 3 C 2.530537 1.484867 0.000000 4 C 2.913860 2.549004 1.540323 0.000000 5 C 2.518696 2.860254 2.534797 1.534799 0.000000 6 C 1.499300 2.524335 2.993381 2.544831 1.531731 7 H 2.082586 3.059963 3.493003 2.891531 2.180631 8 H 2.127136 3.343719 3.942125 3.496547 2.186224 9 H 2.878529 3.127100 2.810988 2.165309 1.095879 10 H 3.441944 3.902154 3.479781 2.163369 1.091020 11 H 3.180023 2.928780 2.137040 1.095286 2.137159 12 C 4.369135 3.853996 2.524330 1.528491 2.541026 13 H 4.975861 4.690253 3.478287 2.169516 2.793421 14 H 4.962862 4.205458 2.748779 2.176546 3.494416 15 H 4.622379 4.081220 2.812119 2.173714 2.802817 16 H 3.251695 2.062013 1.096654 2.189514 3.460364 17 H 3.195699 2.106232 1.097015 2.205494 3.035908 18 H 2.128886 1.086451 2.221718 3.539314 3.936973 19 H 1.085811 2.128546 3.492222 3.984678 3.518690 20 H 1.257598 1.391643 2.406759 3.113428 2.755235 6 7 8 9 10 6 C 0.000000 7 H 1.096294 0.000000 8 H 1.091082 1.748479 0.000000 9 H 2.158814 3.069767 2.454988 0.000000 10 H 2.151569 2.451155 2.555193 1.753392 0.000000 11 H 2.754279 2.664366 3.785005 3.049325 2.472317 12 C 3.906248 4.276241 4.717487 2.781063 2.762614 13 H 4.210219 4.435261 4.926590 3.134836 2.568580 14 H 4.714504 4.984961 5.620055 3.784924 3.768197 15 H 4.231862 4.826700 4.892721 2.596044 3.116180 16 H 3.830933 4.104005 4.849557 3.863795 4.295750 17 H 3.692923 4.380677 4.489182 2.917792 3.984060 18 H 3.495930 3.973392 4.209327 4.108343 4.986796 19 H 2.245259 2.603946 2.509987 3.825084 4.359597 20 H 2.266945 3.153870 2.665231 2.637628 3.801412 11 12 13 14 15 11 H 0.000000 12 C 2.139663 0.000000 13 H 2.471366 1.091846 0.000000 14 H 2.495515 1.092507 1.766370 0.000000 15 H 3.059260 1.093580 1.768573 1.768178 0.000000 16 H 2.365049 2.935740 3.880336 2.749730 3.399712 17 H 3.044410 2.653379 3.710844 2.836400 2.521232 18 H 3.863263 4.732705 5.644114 4.929507 4.897908 19 H 4.148280 5.452351 6.045719 6.016593 5.693211 20 H 3.732198 4.327204 5.078951 4.926426 4.289265 16 17 18 19 20 16 H 0.000000 17 H 1.731942 0.000000 18 H 2.432620 2.577362 0.000000 19 H 4.082351 4.107610 2.413768 0.000000 20 H 3.282532 2.622134 1.919769 1.830546 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.908564 0.084803 -0.027526 2 6 0 -1.169796 1.261667 0.024255 3 6 0 0.314576 1.293257 0.002523 4 6 0 0.984788 -0.049228 -0.345535 5 6 0 0.220983 -1.224624 0.279487 6 6 0 -1.247925 -1.255182 -0.153613 7 1 0 -1.341565 -1.533075 -1.209960 8 1 0 -1.820792 -1.995696 0.406674 9 1 0 0.276469 -1.161208 1.372122 10 1 0 0.695682 -2.165588 -0.002601 11 1 0 0.932884 -0.163510 -1.433605 12 6 0 2.457899 -0.038983 0.062049 13 1 0 2.950909 -0.961500 -0.251049 14 1 0 2.988829 0.798451 -0.396632 15 1 0 2.561942 0.049335 1.147080 16 1 0 0.571814 2.065992 -0.731889 17 1 0 0.666154 1.700705 0.958463 18 1 0 -1.711095 2.200824 0.097439 19 1 0 -2.987702 0.163660 -0.118239 20 1 0 -1.695297 0.571347 1.112362 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3820103 2.2572302 1.6093291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.2802109177 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.908564 0.084803 -0.027526 2 C 2 1.9255 1.100 -1.169796 1.261667 0.024255 3 C 3 1.9255 1.100 0.314576 1.293257 0.002523 4 C 4 1.9255 1.100 0.984788 -0.049228 -0.345535 5 C 5 1.9255 1.100 0.220983 -1.224624 0.279487 6 C 6 1.9255 1.100 -1.247925 -1.255182 -0.153613 7 H 7 1.4430 1.100 -1.341565 -1.533075 -1.209960 8 H 8 1.4430 1.100 -1.820792 -1.995696 0.406674 9 H 9 1.4430 1.100 0.276469 -1.161208 1.372122 10 H 10 1.4430 1.100 0.695682 -2.165588 -0.002601 11 H 11 1.4430 1.100 0.932884 -0.163510 -1.433605 12 C 12 1.9255 1.100 2.457899 -0.038983 0.062049 13 H 13 1.4430 1.100 2.950909 -0.961500 -0.251049 14 H 14 1.4430 1.100 2.988829 0.798451 -0.396632 15 H 15 1.4430 1.100 2.561942 0.049335 1.147080 16 H 16 1.4430 1.100 0.571814 2.065992 -0.731889 17 H 17 1.4430 1.100 0.666154 1.700705 0.958463 18 H 18 1.4430 1.100 -1.711095 2.200824 0.097439 19 H 19 1.4430 1.100 -2.987702 0.163660 -0.118239 20 H 20 1.4430 1.100 -1.695297 0.571347 1.112362 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.34D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000347 -0.000579 -0.000140 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 808. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1381 16. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 808. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1016 130. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.432380314 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000131098 0.000707904 -0.000344556 2 6 0.000281702 0.000073061 0.000752880 3 6 -0.000011228 0.000212017 -0.000026852 4 6 0.000041067 0.000233736 0.000256526 5 6 -0.000030578 -0.000051826 0.000066088 6 6 0.000104540 -0.000333718 -0.000017258 7 1 -0.000041250 0.000045641 -0.000109550 8 1 -0.000021820 -0.000039238 0.000046998 9 1 -0.000095456 -0.000035337 -0.000032536 10 1 0.000045203 -0.000042253 0.000056036 11 1 -0.000198495 -0.000029601 -0.000179038 12 6 0.000045212 0.000190302 0.000001409 13 1 0.000007044 -0.000023145 0.000003735 14 1 -0.000014907 -0.000005165 0.000001600 15 1 -0.000013833 -0.000030823 0.000009913 16 1 -0.000042270 -0.000205540 0.000351121 17 1 0.000008185 -0.000159443 -0.000343473 18 1 -0.000049440 0.000691070 0.000032553 19 1 -0.000014761 -0.000084867 -0.000019622 20 1 -0.000130013 -0.001112775 -0.000505972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112775 RMS 0.000259775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000811000 RMS 0.000120262 Search for a saddle point. Step number 14 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00099 0.00257 0.00348 0.00612 0.00836 Eigenvalues --- 0.01634 0.02697 0.02782 0.03020 0.03484 Eigenvalues --- 0.03706 0.03782 0.04007 0.04132 0.04351 Eigenvalues --- 0.04495 0.04525 0.05078 0.05413 0.06220 Eigenvalues --- 0.06927 0.07288 0.07691 0.08986 0.09999 Eigenvalues --- 0.10827 0.11058 0.11634 0.12201 0.13953 Eigenvalues --- 0.14576 0.14940 0.16003 0.19110 0.19951 Eigenvalues --- 0.24579 0.24818 0.25286 0.28931 0.29275 Eigenvalues --- 0.29821 0.32202 0.32363 0.32549 0.32709 Eigenvalues --- 0.33010 0.33244 0.33736 0.33847 0.33987 Eigenvalues --- 0.34196 0.35378 0.35469 0.40284 Eigenvectors required to have negative eigenvalues: R7 D4 R4 D22 D5 1 -0.46762 -0.29353 0.27836 0.23527 -0.20786 D19 D6 D20 D1 D21 1 0.20665 -0.19980 0.18858 0.18773 0.17118 RFO step: Lambda0=1.236333203D-06 Lambda=-1.11741018D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01483929 RMS(Int)= 0.00019305 Iteration 2 RMS(Cart)= 0.00016935 RMS(Int)= 0.00005568 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62765 0.00037 0.00000 0.00175 0.00192 2.62958 R2 2.83327 -0.00012 0.00000 0.00499 0.00505 2.83831 R3 2.05189 0.00002 0.00000 0.00008 0.00008 2.05197 R4 2.37652 0.00036 0.00000 -0.03655 -0.03653 2.33998 R5 2.80599 -0.00011 0.00000 -0.00611 -0.00615 2.79984 R6 2.05309 0.00002 0.00000 0.00021 0.00021 2.05331 R7 2.62982 0.00081 0.00000 0.05235 0.05217 2.68200 R8 2.91079 -0.00005 0.00000 -0.00157 -0.00163 2.90916 R9 2.07238 0.00009 0.00000 0.00071 0.00071 2.07308 R10 2.07306 -0.00004 0.00000 0.00101 0.00101 2.07407 R11 2.90035 0.00014 0.00000 0.00048 0.00048 2.90083 R12 2.06979 0.00001 0.00000 0.00012 0.00012 2.06991 R13 2.88843 -0.00001 0.00000 -0.00024 -0.00024 2.88819 R14 2.89455 -0.00005 0.00000 -0.00013 -0.00010 2.89445 R15 2.07091 0.00001 0.00000 0.00001 0.00001 2.07092 R16 2.06173 0.00000 0.00000 0.00020 0.00020 2.06193 R17 2.07170 0.00008 0.00000 -0.00085 -0.00085 2.07084 R18 2.06185 -0.00002 0.00000 -0.00009 -0.00009 2.06176 R19 2.06329 0.00001 0.00000 0.00000 0.00000 2.06329 R20 2.06454 -0.00000 0.00000 -0.00003 -0.00003 2.06451 R21 2.06657 0.00002 0.00000 0.00009 0.00009 2.06665 A1 2.12405 -0.00008 0.00000 -0.00100 -0.00123 2.12282 A2 2.05972 0.00005 0.00000 -0.00148 -0.00163 2.05809 A3 2.08956 0.00003 0.00000 -0.00201 -0.00216 2.08740 A4 1.92546 -0.00016 0.00000 0.00150 0.00143 1.92689 A5 1.78868 -0.00005 0.00000 -0.00263 -0.00263 1.78605 A6 2.15147 0.00006 0.00000 -0.00008 -0.00016 2.15131 A7 2.05943 -0.00002 0.00000 -0.00004 -0.00009 2.05934 A8 2.07220 -0.00004 0.00000 -0.00013 -0.00015 2.07205 A9 1.98175 0.00005 0.00000 0.00814 0.00795 1.98970 A10 1.75991 0.00015 0.00000 0.00049 0.00055 1.76046 A11 2.00395 -0.00005 0.00000 -0.00093 -0.00108 2.00287 A12 1.83307 -0.00000 0.00000 0.00084 0.00089 1.83397 A13 1.89181 -0.00001 0.00000 -0.00185 -0.00181 1.89000 A14 1.93986 0.00007 0.00000 0.00529 0.00532 1.94518 A15 1.96186 0.00001 0.00000 0.00048 0.00053 1.96238 A16 1.82005 -0.00002 0.00000 -0.00418 -0.00420 1.81584 A17 1.93790 -0.00004 0.00000 -0.00239 -0.00243 1.93547 A18 1.87004 0.00000 0.00000 -0.00022 -0.00023 1.86981 A19 1.93184 0.00004 0.00000 0.00090 0.00094 1.93278 A20 1.87660 0.00001 0.00000 0.00100 0.00100 1.87760 A21 1.95645 -0.00002 0.00000 0.00037 0.00039 1.95684 A22 1.88733 0.00000 0.00000 0.00040 0.00039 1.88772 A23 1.95776 0.00005 0.00000 0.00140 0.00135 1.95911 A24 1.91401 0.00001 0.00000 -0.00040 -0.00035 1.91365 A25 1.91631 -0.00003 0.00000 -0.00132 -0.00134 1.91497 A26 1.90882 -0.00001 0.00000 0.00178 0.00177 1.91059 A27 1.90386 -0.00004 0.00000 -0.00128 -0.00124 1.90262 A28 1.86050 0.00001 0.00000 -0.00026 -0.00027 1.86023 A29 1.96162 0.00001 0.00000 0.00119 0.00122 1.96284 A30 1.84413 -0.00003 0.00000 0.00319 0.00321 1.84734 A31 1.90926 -0.00003 0.00000 -0.00219 -0.00224 1.90702 A32 1.93844 -0.00003 0.00000 0.00059 0.00054 1.93898 A33 1.95180 0.00008 0.00000 -0.00357 -0.00355 1.94825 A34 1.85242 -0.00001 0.00000 0.00115 0.00115 1.85358 A35 1.93162 0.00000 0.00000 -0.00045 -0.00045 1.93118 A36 1.94073 -0.00001 0.00000 0.00021 0.00021 1.94093 A37 1.93565 -0.00001 0.00000 0.00013 0.00013 1.93577 A38 1.88370 0.00001 0.00000 0.00008 0.00008 1.88378 A39 1.88577 -0.00000 0.00000 -0.00017 -0.00017 1.88561 A40 1.88433 0.00001 0.00000 0.00020 0.00020 1.88453 D1 -0.03399 0.00004 0.00000 -0.02378 -0.02378 -0.05777 D2 3.12218 -0.00012 0.00000 -0.00426 -0.00428 3.11791 D3 -3.02467 0.00000 0.00000 0.01058 0.01061 -3.01406 D4 0.13150 -0.00016 0.00000 0.03009 0.03011 0.16161 D5 0.35689 -0.00010 0.00000 -0.00025 -0.00021 0.35669 D6 -1.75985 -0.00004 0.00000 -0.00373 -0.00369 -1.76354 D7 2.53591 -0.00000 0.00000 -0.00567 -0.00561 2.53029 D8 -2.93813 -0.00006 0.00000 -0.03513 -0.03511 -2.97325 D9 1.22831 -0.00000 0.00000 -0.03861 -0.03859 1.18972 D10 -0.75912 0.00004 0.00000 -0.04055 -0.04052 -0.79964 D11 -0.87026 -0.00024 0.00000 -0.03891 -0.03906 -0.90932 D12 -2.98700 -0.00019 0.00000 -0.04240 -0.04254 -3.02954 D13 1.30876 -0.00015 0.00000 -0.04433 -0.04447 1.26429 D14 0.19047 0.00008 0.00000 0.03574 0.03571 0.22619 D15 2.32656 0.00014 0.00000 0.04244 0.04241 2.36897 D16 -2.01924 0.00011 0.00000 0.03733 0.03731 -1.98193 D17 -2.96580 0.00024 0.00000 0.01609 0.01608 -2.94972 D18 -0.82971 0.00030 0.00000 0.02280 0.02278 -0.80694 D19 1.10767 0.00027 0.00000 0.01768 0.01768 1.12535 D20 1.25423 0.00003 0.00000 0.00854 0.00859 1.26282 D21 -2.89286 0.00009 0.00000 0.01524 0.01528 -2.87758 D22 -0.95548 0.00006 0.00000 0.01013 0.01018 -0.94530 D23 -0.65782 -0.00010 0.00000 -0.02357 -0.02354 -0.68136 D24 1.38668 -0.00011 0.00000 -0.02381 -0.02380 1.36287 D25 -2.84243 -0.00008 0.00000 -0.02297 -0.02296 -2.86539 D26 -2.73515 -0.00011 0.00000 -0.02796 -0.02793 -2.76307 D27 -0.69065 -0.00012 0.00000 -0.02819 -0.02819 -0.71884 D28 1.36342 -0.00009 0.00000 -0.02735 -0.02734 1.33608 D29 1.51545 -0.00014 0.00000 -0.02647 -0.02646 1.48898 D30 -2.72324 -0.00015 0.00000 -0.02670 -0.02672 -2.74996 D31 -0.66916 -0.00012 0.00000 -0.02587 -0.02588 -0.69504 D32 0.99391 0.00009 0.00000 0.00187 0.00183 0.99574 D33 -1.13066 0.00006 0.00000 -0.00105 -0.00109 -1.13175 D34 3.11379 0.00005 0.00000 0.00027 0.00023 3.11401 D35 -1.04657 0.00010 0.00000 0.00286 0.00285 -1.04371 D36 3.11204 0.00007 0.00000 -0.00006 -0.00006 3.11198 D37 1.07331 0.00006 0.00000 0.00126 0.00125 1.07456 D38 -3.11855 0.00011 0.00000 0.00152 0.00151 -3.11703 D39 1.04006 0.00008 0.00000 -0.00140 -0.00140 1.03866 D40 -0.99867 0.00007 0.00000 -0.00008 -0.00009 -0.99876 D41 -3.06849 -0.00002 0.00000 -0.00953 -0.00953 -3.07802 D42 -0.97501 -0.00002 0.00000 -0.00959 -0.00959 -0.98460 D43 1.12195 -0.00002 0.00000 -0.00911 -0.00911 1.11284 D44 1.04061 0.00001 0.00000 -0.00736 -0.00735 1.03326 D45 3.13409 0.00001 0.00000 -0.00742 -0.00741 3.12668 D46 -1.05214 0.00001 0.00000 -0.00693 -0.00693 -1.05907 D47 -1.02502 0.00001 0.00000 -0.00905 -0.00906 -1.03408 D48 1.06845 0.00001 0.00000 -0.00911 -0.00912 1.05934 D49 -3.11777 0.00001 0.00000 -0.00863 -0.00863 -3.12641 D50 -0.83500 0.00002 0.00000 0.01036 0.01030 -0.82469 D51 1.22686 -0.00003 0.00000 0.01557 0.01554 1.24240 D52 -2.99044 -0.00001 0.00000 0.01507 0.01503 -2.97541 D53 1.29255 0.00007 0.00000 0.01204 0.01200 1.30455 D54 -2.92878 0.00001 0.00000 0.01725 0.01724 -2.91155 D55 -0.86290 0.00003 0.00000 0.01674 0.01673 -0.84617 D56 -2.96199 0.00005 0.00000 0.01200 0.01197 -2.95003 D57 -0.90014 -0.00000 0.00000 0.01721 0.01720 -0.88294 D58 1.16574 0.00002 0.00000 0.01670 0.01669 1.18244 Item Value Threshold Converged? Maximum Force 0.000811 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.056669 0.001800 NO RMS Displacement 0.014865 0.001200 NO Predicted change in Energy=-5.687317D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000289 -0.107834 0.007428 2 6 0 0.021319 -0.055465 1.397786 3 6 0 1.271201 0.034992 2.188222 4 6 0 2.528208 0.380517 1.369390 5 6 0 2.511270 -0.335833 0.011838 6 6 0 1.258929 -0.002076 -0.804424 7 1 0 1.291610 1.029442 -1.172901 8 1 0 1.172795 -0.637960 -1.686804 9 1 0 2.568608 -1.419270 0.166242 10 1 0 3.395364 -0.055992 -0.563163 11 1 0 2.500623 1.458151 1.175150 12 6 0 3.795163 0.072550 2.166811 13 1 0 4.683832 0.377654 1.610653 14 1 0 3.798689 0.601244 3.122848 15 1 0 3.875897 -0.998410 2.373080 16 1 0 1.070151 0.794169 2.954187 17 1 0 1.385796 -0.895389 2.759081 18 1 0 -0.926794 -0.115248 1.925163 19 1 0 -0.964575 -0.051161 -0.488579 20 1 0 -0.058086 -1.207813 0.573124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391511 0.000000 3 C 2.528428 1.481613 0.000000 4 C 2.913198 2.544676 1.539460 0.000000 5 C 2.521890 2.863444 2.532179 1.535055 0.000000 6 C 1.501971 2.526709 2.992901 2.546157 1.531677 7 H 2.087002 3.065794 3.505210 2.900607 2.180631 8 H 2.127812 3.343635 3.934257 3.494963 2.183616 9 H 2.888653 3.140914 2.808300 2.165278 1.095885 10 H 3.443650 3.902499 3.477135 2.162698 1.091128 11 H 3.173396 2.913340 2.136159 1.095347 2.138174 12 C 4.370461 3.853529 2.524332 1.528365 2.541470 13 H 4.974637 4.687422 3.478082 2.169086 2.790215 14 H 4.963956 4.204239 2.753609 2.176570 3.494845 15 H 4.627553 4.086332 2.808297 2.173729 2.806543 16 H 3.262336 2.060172 1.097028 2.192856 3.465710 17 H 3.180104 2.102473 1.097552 2.205511 3.021115 18 H 2.129830 1.086563 2.218773 3.534360 3.940781 19 H 1.085855 2.128468 3.488750 3.979689 3.523201 20 H 1.238267 1.419253 2.433128 3.137793 2.770736 6 7 8 9 10 6 C 0.000000 7 H 1.095843 0.000000 8 H 1.091037 1.748840 0.000000 9 H 2.160067 3.069237 2.447962 0.000000 10 H 2.150691 2.444531 2.557552 1.753307 0.000000 11 H 2.755501 2.675603 3.787822 3.049929 2.472837 12 C 3.907210 4.282184 4.715081 2.780690 2.762086 13 H 4.207939 4.436234 4.922609 3.128807 2.563918 14 H 4.715702 4.992220 5.618158 3.786435 3.765807 15 H 4.235297 4.833705 4.890741 2.599281 3.120991 16 H 3.846661 4.139716 4.858017 3.862295 4.301295 17 H 3.675958 4.378850 4.458422 2.897638 3.972437 18 H 3.498691 3.978647 4.210441 4.124574 4.987618 19 H 2.246360 2.593524 2.519609 3.844982 4.360580 20 H 2.255209 3.142545 2.635730 2.666419 3.813680 11 12 13 14 15 11 H 0.000000 12 C 2.139887 0.000000 13 H 2.474578 1.091848 0.000000 14 H 2.492547 1.092491 1.766409 0.000000 15 H 3.059593 1.093627 1.768504 1.768334 0.000000 16 H 2.377413 2.926839 3.877790 2.740545 3.379828 17 H 3.048085 2.663219 3.717064 2.862566 2.521946 18 H 3.845164 4.731864 5.641009 4.927271 4.903717 19 H 4.129602 5.451743 6.041122 6.013045 5.702327 20 H 3.743901 4.361960 5.106462 4.964725 4.331272 16 17 18 19 20 16 H 0.000000 17 H 1.729827 0.000000 18 H 2.423575 2.579168 0.000000 19 H 4.087459 4.096859 2.414888 0.000000 20 H 3.309125 2.638335 1.943287 1.812947 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.908718 0.086401 -0.027958 2 6 0 -1.167736 1.263461 0.014240 3 6 0 0.313610 1.291499 0.016135 4 6 0 0.984168 -0.046464 -0.344624 5 6 0 0.223272 -1.225516 0.277684 6 6 0 -1.247421 -1.256706 -0.149073 7 1 0 -1.346666 -1.545252 -1.201576 8 1 0 -1.816591 -1.991058 0.422884 9 1 0 0.285405 -1.168568 1.370323 10 1 0 0.697636 -2.164245 -0.012709 11 1 0 0.926465 -0.153112 -1.433239 12 6 0 2.459176 -0.037879 0.055598 13 1 0 2.948747 -0.961863 -0.258576 14 1 0 2.989344 0.797826 -0.407062 15 1 0 2.568879 0.051666 1.140018 16 1 0 0.585014 2.081011 -0.695540 17 1 0 0.649493 1.680299 0.986000 18 1 0 -1.707835 2.203987 0.079983 19 1 0 -2.984911 0.167114 -0.147858 20 1 0 -1.733092 0.553419 1.105336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3814818 2.2567776 1.6082888 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.2375777852 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.908718 0.086401 -0.027958 2 C 2 1.9255 1.100 -1.167736 1.263461 0.014240 3 C 3 1.9255 1.100 0.313610 1.291499 0.016135 4 C 4 1.9255 1.100 0.984168 -0.046464 -0.344624 5 C 5 1.9255 1.100 0.223272 -1.225516 0.277684 6 C 6 1.9255 1.100 -1.247421 -1.256706 -0.149073 7 H 7 1.4430 1.100 -1.346666 -1.545252 -1.201576 8 H 8 1.4430 1.100 -1.816591 -1.991058 0.422884 9 H 9 1.4430 1.100 0.285405 -1.168568 1.370323 10 H 10 1.4430 1.100 0.697636 -2.164245 -0.012709 11 H 11 1.4430 1.100 0.926465 -0.153112 -1.433239 12 C 12 1.9255 1.100 2.459176 -0.037879 0.055598 13 H 13 1.4430 1.100 2.948747 -0.961863 -0.258576 14 H 14 1.4430 1.100 2.989344 0.797826 -0.407062 15 H 15 1.4430 1.100 2.568879 0.051666 1.140018 16 H 16 1.4430 1.100 0.585014 2.081011 -0.695540 17 H 17 1.4430 1.100 0.649493 1.680299 0.986000 18 H 18 1.4430 1.100 -1.707835 2.203987 0.079983 19 H 19 1.4430 1.100 -2.984911 0.167114 -0.147858 20 H 20 1.4430 1.100 -1.733092 0.553419 1.105336 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.32D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000815 0.000177 -0.000199 Ang= -0.10 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1367 266. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1389 1300. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -274.432476939 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000224066 0.001155306 -0.000741604 2 6 0.000180011 0.000704942 0.001098623 3 6 -0.000000197 0.000450446 0.000183758 4 6 0.000067893 0.000071317 0.000059739 5 6 0.000162087 0.000010580 0.000089153 6 6 -0.000115738 -0.000341625 0.000052023 7 1 -0.000026093 0.000022231 -0.000027928 8 1 -0.000035934 0.000085236 -0.000106196 9 1 -0.000185247 0.000032432 0.000026156 10 1 0.000074884 -0.000129311 0.000062488 11 1 -0.000169930 -0.000032278 -0.000158383 12 6 0.000021779 0.000138965 0.000024264 13 1 -0.000005949 0.000000500 0.000028964 14 1 -0.000020978 -0.000038708 0.000025571 15 1 0.000004406 -0.000009812 -0.000010241 16 1 0.000088641 -0.000121631 0.000259646 17 1 0.000002803 -0.000236745 -0.000273892 18 1 -0.000047237 0.000497577 0.000011974 19 1 -0.000080142 -0.000018530 -0.000072174 20 1 -0.000139123 -0.002240890 -0.000531938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240890 RMS 0.000409439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001422798 RMS 0.000183776 Search for a saddle point. Step number 15 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00200 0.00116 0.00381 0.00691 0.00840 Eigenvalues --- 0.01635 0.02696 0.02785 0.03012 0.03494 Eigenvalues --- 0.03705 0.03780 0.04011 0.04137 0.04351 Eigenvalues --- 0.04496 0.04525 0.05096 0.05413 0.06221 Eigenvalues --- 0.06926 0.07288 0.07693 0.08993 0.09994 Eigenvalues --- 0.10763 0.11062 0.11619 0.12201 0.14013 Eigenvalues --- 0.14579 0.14947 0.15983 0.19124 0.19937 Eigenvalues --- 0.24576 0.24825 0.25285 0.28930 0.29291 Eigenvalues --- 0.29820 0.32202 0.32362 0.32549 0.32709 Eigenvalues --- 0.33010 0.33244 0.33737 0.33848 0.33987 Eigenvalues --- 0.34196 0.35377 0.35469 0.40196 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D13 D1 1 -0.51367 0.30408 -0.30331 0.20769 0.20277 D22 D5 D6 D12 D10 1 0.20026 -0.18792 -0.17730 0.17456 0.17066 RFO step: Lambda0=4.561156866D-05 Lambda=-2.10657997D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04110972 RMS(Int)= 0.00094275 Iteration 2 RMS(Cart)= 0.00117663 RMS(Int)= 0.00016460 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00016460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62958 0.00048 0.00000 -0.00053 -0.00049 2.62909 R2 2.83831 -0.00017 0.00000 -0.00315 -0.00302 2.83529 R3 2.05197 0.00010 0.00000 0.00029 0.00029 2.05226 R4 2.33998 0.00104 0.00000 0.03160 0.03168 2.37167 R5 2.79984 0.00006 0.00000 0.00751 0.00747 2.80731 R6 2.05331 0.00002 0.00000 -0.00022 -0.00022 2.05309 R7 2.68200 0.00142 0.00000 -0.02639 -0.02644 2.65556 R8 2.90916 -0.00005 0.00000 -0.00320 -0.00334 2.90582 R9 2.07308 0.00007 0.00000 -0.00245 -0.00245 2.07063 R10 2.07407 0.00007 0.00000 0.00060 0.00060 2.07467 R11 2.90083 0.00008 0.00000 -0.00054 -0.00058 2.90025 R12 2.06991 0.00001 0.00000 0.00075 0.00075 2.07065 R13 2.88819 0.00000 0.00000 -0.00078 -0.00078 2.88741 R14 2.89445 0.00012 0.00000 0.00098 0.00100 2.89545 R15 2.07092 -0.00005 0.00000 -0.00049 -0.00049 2.07043 R16 2.06193 -0.00000 0.00000 -0.00000 -0.00000 2.06193 R17 2.07084 0.00003 0.00000 0.00081 0.00081 2.07166 R18 2.06176 0.00004 0.00000 0.00054 0.00054 2.06230 R19 2.06329 -0.00001 0.00000 -0.00004 -0.00004 2.06326 R20 2.06451 0.00000 0.00000 0.00000 0.00000 2.06451 R21 2.06665 -0.00001 0.00000 0.00001 0.00001 2.06667 A1 2.12282 -0.00007 0.00000 0.00529 0.00480 2.12762 A2 2.05809 0.00005 0.00000 -0.00009 0.00014 2.05823 A3 2.08740 0.00002 0.00000 -0.00280 -0.00266 2.08475 A4 1.92689 -0.00026 0.00000 0.00757 0.00769 1.93459 A5 1.78605 0.00001 0.00000 -0.00087 -0.00098 1.78507 A6 2.15131 0.00004 0.00000 -0.00370 -0.00420 2.14711 A7 2.05934 -0.00003 0.00000 0.00026 0.00045 2.05979 A8 2.07205 -0.00000 0.00000 0.00394 0.00413 2.07618 A9 1.98970 -0.00008 0.00000 -0.00664 -0.00678 1.98293 A10 1.76046 0.00012 0.00000 0.00145 0.00146 1.76192 A11 2.00287 -0.00007 0.00000 -0.01340 -0.01422 1.98865 A12 1.83397 0.00011 0.00000 0.01484 0.01512 1.84909 A13 1.89000 -0.00004 0.00000 -0.00150 -0.00143 1.88857 A14 1.94518 -0.00000 0.00000 0.00531 0.00567 1.95085 A15 1.96238 0.00001 0.00000 -0.00765 -0.00762 1.95476 A16 1.81584 0.00001 0.00000 0.00551 0.00540 1.82125 A17 1.93547 0.00003 0.00000 -0.00858 -0.00915 1.92631 A18 1.86981 0.00000 0.00000 0.00040 0.00047 1.87028 A19 1.93278 -0.00005 0.00000 0.00228 0.00256 1.93534 A20 1.87760 -0.00003 0.00000 0.00140 0.00149 1.87909 A21 1.95684 0.00003 0.00000 0.00300 0.00324 1.96009 A22 1.88772 0.00002 0.00000 0.00164 0.00150 1.88922 A23 1.95911 0.00004 0.00000 -0.00180 -0.00232 1.95679 A24 1.91365 0.00002 0.00000 -0.00211 -0.00202 1.91163 A25 1.91497 -0.00005 0.00000 0.00359 0.00381 1.91878 A26 1.91059 -0.00005 0.00000 0.00025 0.00036 1.91095 A27 1.90262 0.00002 0.00000 -0.00025 -0.00006 1.90256 A28 1.86023 0.00002 0.00000 0.00046 0.00038 1.86061 A29 1.96284 -0.00000 0.00000 0.00613 0.00578 1.96862 A30 1.84734 0.00000 0.00000 -0.00652 -0.00647 1.84087 A31 1.90702 -0.00004 0.00000 0.00041 0.00057 1.90759 A32 1.93898 -0.00005 0.00000 0.00103 0.00111 1.94009 A33 1.94825 0.00012 0.00000 0.00138 0.00148 1.94973 A34 1.85358 -0.00004 0.00000 -0.00335 -0.00341 1.85016 A35 1.93118 0.00000 0.00000 0.00009 0.00009 1.93127 A36 1.94093 -0.00000 0.00000 -0.00002 -0.00002 1.94091 A37 1.93577 0.00001 0.00000 0.00043 0.00043 1.93621 A38 1.88378 0.00000 0.00000 0.00008 0.00008 1.88386 A39 1.88561 -0.00000 0.00000 -0.00032 -0.00032 1.88529 A40 1.88453 -0.00001 0.00000 -0.00029 -0.00029 1.88424 D1 -0.05777 0.00003 0.00000 0.00729 0.00715 -0.05061 D2 3.11791 -0.00013 0.00000 -0.01047 -0.01059 3.10732 D3 -3.01406 0.00006 0.00000 -0.00718 -0.00724 -3.02130 D4 0.16161 -0.00010 0.00000 -0.02494 -0.02498 0.13663 D5 0.35669 -0.00003 0.00000 -0.05193 -0.05196 0.30473 D6 -1.76354 0.00004 0.00000 -0.05250 -0.05242 -1.81596 D7 2.53029 0.00010 0.00000 -0.04550 -0.04547 2.48482 D8 -2.97325 -0.00005 0.00000 -0.03693 -0.03704 -3.01029 D9 1.18972 0.00001 0.00000 -0.03749 -0.03751 1.15221 D10 -0.79964 0.00008 0.00000 -0.03049 -0.03056 -0.83020 D11 -0.90932 -0.00025 0.00000 -0.03376 -0.03381 -0.94313 D12 -3.02954 -0.00019 0.00000 -0.03433 -0.03428 -3.06382 D13 1.26429 -0.00012 0.00000 -0.02732 -0.02733 1.23696 D14 0.22619 -0.00001 0.00000 0.05593 0.05581 0.28200 D15 2.36897 0.00002 0.00000 0.06507 0.06497 2.43394 D16 -1.98193 0.00006 0.00000 0.07744 0.07746 -1.90447 D17 -2.94972 0.00014 0.00000 0.07374 0.07364 -2.87608 D18 -0.80694 0.00017 0.00000 0.08288 0.08280 -0.72414 D19 1.12535 0.00021 0.00000 0.09526 0.09529 1.22064 D20 1.26282 0.00005 0.00000 0.07430 0.07416 1.33698 D21 -2.87758 0.00008 0.00000 0.08344 0.08332 -2.79426 D22 -0.94530 0.00012 0.00000 0.09581 0.09581 -0.84949 D23 -0.68136 -0.00001 0.00000 -0.06977 -0.06966 -0.75103 D24 1.36287 -0.00003 0.00000 -0.07251 -0.07254 1.29034 D25 -2.86539 -0.00003 0.00000 -0.06905 -0.06904 -2.93444 D26 -2.76307 -0.00010 0.00000 -0.08367 -0.08355 -2.84662 D27 -0.71884 -0.00012 0.00000 -0.08641 -0.08642 -0.80526 D28 1.33608 -0.00012 0.00000 -0.08296 -0.08293 1.25315 D29 1.48898 -0.00011 0.00000 -0.08918 -0.08913 1.39985 D30 -2.74996 -0.00013 0.00000 -0.09191 -0.09201 -2.84197 D31 -0.69504 -0.00014 0.00000 -0.08846 -0.08851 -0.78356 D32 0.99574 0.00007 0.00000 0.02743 0.02725 1.02300 D33 -1.13175 0.00009 0.00000 0.02982 0.02977 -1.10198 D34 3.11401 0.00009 0.00000 0.02840 0.02827 -3.14090 D35 -1.04371 0.00007 0.00000 0.03083 0.03081 -1.01290 D36 3.11198 0.00009 0.00000 0.03322 0.03333 -3.13788 D37 1.07456 0.00008 0.00000 0.03181 0.03183 1.10639 D38 -3.11703 0.00005 0.00000 0.02617 0.02610 -3.09093 D39 1.03866 0.00007 0.00000 0.02856 0.02862 1.06727 D40 -0.99876 0.00006 0.00000 0.02714 0.02712 -0.97164 D41 -3.07802 0.00004 0.00000 0.00181 0.00163 -3.07639 D42 -0.98460 0.00004 0.00000 0.00196 0.00178 -0.98282 D43 1.11284 0.00003 0.00000 0.00187 0.00169 1.11452 D44 1.03326 0.00001 0.00000 0.00910 0.00928 1.04255 D45 3.12668 0.00002 0.00000 0.00925 0.00943 3.13611 D46 -1.05907 0.00001 0.00000 0.00916 0.00934 -1.04973 D47 -1.03408 0.00002 0.00000 0.00454 0.00454 -1.02954 D48 1.05934 0.00002 0.00000 0.00469 0.00469 1.06403 D49 -3.12641 0.00001 0.00000 0.00460 0.00460 -3.12181 D50 -0.82469 -0.00002 0.00000 0.03415 0.03434 -0.79035 D51 1.24240 -0.00006 0.00000 0.03064 0.03071 1.27311 D52 -2.97541 -0.00007 0.00000 0.02800 0.02812 -2.94730 D53 1.30455 -0.00000 0.00000 0.03042 0.03047 1.33501 D54 -2.91155 -0.00004 0.00000 0.02692 0.02683 -2.88471 D55 -0.84617 -0.00004 0.00000 0.02427 0.02424 -0.82193 D56 -2.95003 0.00000 0.00000 0.03097 0.03109 -2.91893 D57 -0.88294 -0.00003 0.00000 0.02746 0.02746 -0.85548 D58 1.18244 -0.00004 0.00000 0.02482 0.02487 1.20731 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000184 0.000300 YES Maximum Displacement 0.178611 0.001800 NO RMS Displacement 0.041258 0.001200 NO Predicted change in Energy=-9.549917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003355 -0.075810 0.005453 2 6 0 0.020579 -0.038329 1.396095 3 6 0 1.276073 -0.005882 2.189565 4 6 0 2.521456 0.374467 1.371726 5 6 0 2.514191 -0.350577 0.019058 6 6 0 1.264912 -0.021892 -0.804906 7 1 0 1.311938 0.997523 -1.205403 8 1 0 1.166656 -0.680623 -1.669430 9 1 0 2.569682 -1.432427 0.183104 10 1 0 3.400745 -0.076340 -0.554857 11 1 0 2.461301 1.450290 1.172631 12 6 0 3.798267 0.105801 2.166845 13 1 0 4.676237 0.438092 1.609314 14 1 0 3.786980 0.634279 3.122942 15 1 0 3.912746 -0.962078 2.373151 16 1 0 1.096475 0.699652 3.008462 17 1 0 1.392158 -0.977252 2.687840 18 1 0 -0.931847 -0.048439 1.918730 19 1 0 -0.956452 0.017450 -0.494035 20 1 0 -0.105740 -1.181639 0.588847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391254 0.000000 3 C 2.528842 1.485567 0.000000 4 C 2.900049 2.534834 1.537695 0.000000 5 C 2.525863 2.865629 2.522470 1.534748 0.000000 6 C 1.500372 2.528447 2.994535 2.544353 1.532204 7 H 2.081011 3.083568 3.540326 2.914228 2.182221 8 H 2.127041 3.335188 3.919067 3.492467 2.185354 9 H 2.908265 3.148457 2.781068 2.163334 1.095623 10 H 3.443284 3.902970 3.471461 2.165201 1.091128 11 H 3.119741 2.867585 2.135264 1.095742 2.139311 12 C 4.371036 3.858206 2.524768 1.527954 2.543643 13 H 4.967121 4.684825 3.477775 2.168773 2.797383 14 H 4.953664 4.197640 2.754207 2.176192 3.496288 15 H 4.655621 4.117877 2.810705 2.173682 2.805645 16 H 3.288513 2.074101 1.095731 2.194362 3.471230 17 H 3.152233 2.105091 1.097868 2.198776 2.962107 18 H 2.129784 1.086446 2.224876 3.521842 3.946546 19 H 1.086009 2.128449 3.490905 3.962874 3.527616 20 H 1.255033 1.405263 2.419526 3.152225 2.807020 6 7 8 9 10 6 C 0.000000 7 H 1.096274 0.000000 8 H 1.091321 1.747170 0.000000 9 H 2.160601 3.068310 2.442452 0.000000 10 H 2.151109 2.437110 2.568770 1.753345 0.000000 11 H 2.740314 2.679753 3.780768 3.049748 2.489452 12 C 3.907109 4.283580 4.718140 2.794780 2.756603 13 H 4.204424 4.422001 4.931413 3.157607 2.564206 14 H 4.713744 4.999235 5.617998 3.794171 3.765682 15 H 4.242055 4.838418 4.895170 2.611773 3.101598 16 H 3.884685 4.229871 4.877783 3.833895 4.313823 17 H 3.623283 4.366178 4.373173 2.804897 3.919329 18 H 3.499235 3.986078 4.204553 4.145905 4.989064 19 H 2.243356 2.571417 2.525163 3.872245 4.358630 20 H 2.272938 3.158780 2.640042 2.717610 3.850347 11 12 13 14 15 11 H 0.000000 12 C 2.140932 0.000000 13 H 2.474101 1.091828 0.000000 14 H 2.495398 1.092492 1.766448 0.000000 15 H 3.060630 1.093632 1.768287 1.768151 0.000000 16 H 2.407589 2.891481 3.852366 2.693733 3.331118 17 H 3.054813 2.689573 3.735183 2.919165 2.540202 18 H 3.783689 4.739128 5.637646 4.917679 4.950891 19 H 4.063477 5.449353 6.027288 5.996929 5.734922 20 H 3.722573 4.403277 5.150939 4.987230 4.402292 16 17 18 19 20 16 H 0.000000 17 H 1.732696 0.000000 18 H 2.421001 2.618249 0.000000 19 H 4.116722 4.077956 2.413789 0.000000 20 H 3.292281 2.586743 1.932662 1.825968 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.906017 0.084021 -0.059483 2 6 0 -1.169752 1.262992 -0.000091 3 6 0 0.314385 1.288431 0.059899 4 6 0 0.977870 -0.040213 -0.338850 5 6 0 0.227517 -1.221993 0.290292 6 6 0 -1.244908 -1.260907 -0.131729 7 1 0 -1.349293 -1.582490 -1.174563 8 1 0 -1.816386 -1.976063 0.462363 9 1 0 0.293287 -1.158148 1.382074 10 1 0 0.704330 -2.160600 0.003540 11 1 0 0.889621 -0.131793 -1.427187 12 6 0 2.462564 -0.037600 0.022147 13 1 0 2.944088 -0.955233 -0.321616 14 1 0 2.979895 0.806947 -0.438990 15 1 0 2.601404 0.032231 1.104680 16 1 0 0.627951 2.111192 -0.592303 17 1 0 0.611535 1.610706 1.066455 18 1 0 -1.713097 2.203642 0.017772 19 1 0 -2.977970 0.161098 -0.215660 20 1 0 -1.765326 0.590128 1.080329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3877557 2.2562058 1.6086912 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.2780856633 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.906017 0.084021 -0.059483 2 C 2 1.9255 1.100 -1.169752 1.262992 -0.000091 3 C 3 1.9255 1.100 0.314385 1.288431 0.059899 4 C 4 1.9255 1.100 0.977870 -0.040213 -0.338850 5 C 5 1.9255 1.100 0.227517 -1.221993 0.290292 6 C 6 1.9255 1.100 -1.244908 -1.260907 -0.131729 7 H 7 1.4430 1.100 -1.349293 -1.582490 -1.174563 8 H 8 1.4430 1.100 -1.816386 -1.976063 0.462363 9 H 9 1.4430 1.100 0.293287 -1.158148 1.382074 10 H 10 1.4430 1.100 0.704330 -2.160600 0.003540 11 H 11 1.4430 1.100 0.889621 -0.131793 -1.427187 12 C 12 1.9255 1.100 2.462564 -0.037600 0.022147 13 H 13 1.4430 1.100 2.944088 -0.955233 -0.321616 14 H 14 1.4430 1.100 2.979895 0.806947 -0.438990 15 H 15 1.4430 1.100 2.601404 0.032231 1.104680 16 H 16 1.4430 1.100 0.627951 2.111192 -0.592303 17 H 17 1.4430 1.100 0.611535 1.610706 1.066455 18 H 18 1.4430 1.100 -1.713097 2.203642 0.017772 19 H 19 1.4430 1.100 -2.977970 0.161098 -0.215660 20 H 20 1.4430 1.100 -1.765326 0.590128 1.080329 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.97D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000607 -0.000168 -0.000388 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1109 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1369. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 777 115. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.432506732 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000114228 0.000094285 0.000084509 2 6 -0.000045510 -0.000081662 0.000506350 3 6 -0.000110079 0.000015563 0.000384944 4 6 0.000139388 0.000012424 -0.000002011 5 6 0.000085099 0.000047084 -0.000083181 6 6 -0.000072380 -0.000334003 0.000048586 7 1 0.000024874 -0.000021081 0.000048487 8 1 -0.000044344 0.000135620 -0.000109618 9 1 -0.000082373 0.000045780 0.000013200 10 1 0.000010712 -0.000028926 0.000013473 11 1 0.000040366 0.000033617 0.000032542 12 6 0.000005937 -0.000090168 -0.000021382 13 1 -0.000004791 -0.000003638 0.000004991 14 1 -0.000018830 -0.000013093 -0.000005895 15 1 0.000006750 -0.000009314 0.000005951 16 1 -0.000104115 0.000088942 -0.000168495 17 1 0.000081325 0.000120132 0.000003361 18 1 -0.000024543 0.000181954 -0.000087898 19 1 0.000011579 -0.000244198 -0.000019904 20 1 0.000215163 0.000050681 -0.000648008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648008 RMS 0.000147629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000336078 RMS 0.000079651 Search for a saddle point. Step number 16 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00165 0.00183 0.00556 0.00738 0.00837 Eigenvalues --- 0.01623 0.02696 0.02827 0.03002 0.03534 Eigenvalues --- 0.03708 0.03779 0.04019 0.04165 0.04353 Eigenvalues --- 0.04496 0.04525 0.05184 0.05442 0.06234 Eigenvalues --- 0.06927 0.07291 0.07715 0.09014 0.10007 Eigenvalues --- 0.10801 0.11076 0.11623 0.12201 0.13965 Eigenvalues --- 0.14588 0.14963 0.15990 0.19154 0.19943 Eigenvalues --- 0.24589 0.24857 0.25295 0.28931 0.29326 Eigenvalues --- 0.29824 0.32203 0.32363 0.32550 0.32709 Eigenvalues --- 0.33010 0.33244 0.33739 0.33849 0.33988 Eigenvalues --- 0.34196 0.35379 0.35469 0.40255 Eigenvectors required to have negative eigenvalues: D19 D22 D30 D29 D31 1 -0.24937 -0.24852 0.23468 0.22736 0.22344 D27 D18 D21 D26 D28 1 0.21589 -0.21094 -0.21008 0.20856 0.20464 RFO step: Lambda0=1.708340924D-03 Lambda=-1.58170349D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00441637 RMS(Int)= 0.00001512 Iteration 2 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62909 0.00010 0.00000 0.00063 0.00064 2.62973 R2 2.83529 -0.00009 0.00000 0.00111 0.00111 2.83641 R3 2.05226 -0.00002 0.00000 -0.00004 -0.00004 2.05222 R4 2.37167 -0.00029 0.00000 -0.01043 -0.01043 2.36124 R5 2.80731 0.00006 0.00000 -0.00088 -0.00088 2.80643 R6 2.05309 -0.00002 0.00000 -0.00010 -0.00010 2.05299 R7 2.65556 0.00034 0.00000 0.01286 0.01285 2.66841 R8 2.90582 0.00018 0.00000 0.00064 0.00064 2.90646 R9 2.07063 -0.00005 0.00000 -0.00031 -0.00031 2.07032 R10 2.07467 -0.00009 0.00000 -0.00004 -0.00004 2.07464 R11 2.90025 0.00013 0.00000 0.00062 0.00062 2.90088 R12 2.07065 0.00002 0.00000 0.00008 0.00008 2.07073 R13 2.88741 0.00000 0.00000 -0.00011 -0.00011 2.88730 R14 2.89545 0.00006 0.00000 0.00012 0.00013 2.89557 R15 2.07043 -0.00005 0.00000 -0.00013 -0.00013 2.07030 R16 2.06193 -0.00001 0.00000 -0.00005 -0.00005 2.06189 R17 2.07166 -0.00003 0.00000 -0.00026 -0.00026 2.07139 R18 2.06230 0.00001 0.00000 0.00000 0.00000 2.06230 R19 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 R20 2.06451 -0.00002 0.00000 -0.00008 -0.00008 2.06443 R21 2.06667 0.00001 0.00000 0.00004 0.00004 2.06670 A1 2.12762 -0.00000 0.00000 0.00004 0.00003 2.12765 A2 2.05823 0.00000 0.00000 -0.00030 -0.00030 2.05792 A3 2.08475 0.00001 0.00000 -0.00033 -0.00033 2.08442 A4 1.93459 -0.00024 0.00000 -0.00223 -0.00225 1.93234 A5 1.78507 0.00002 0.00000 -0.00175 -0.00175 1.78332 A6 2.14711 0.00011 0.00000 0.00027 0.00026 2.14737 A7 2.05979 -0.00017 0.00000 -0.00122 -0.00121 2.05858 A8 2.07618 0.00006 0.00000 0.00094 0.00095 2.07712 A9 1.98293 -0.00000 0.00000 0.00104 0.00103 1.98396 A10 1.76192 0.00014 0.00000 0.00434 0.00432 1.76625 A11 1.98865 -0.00011 0.00000 -0.00149 -0.00150 1.98714 A12 1.84909 -0.00000 0.00000 0.00079 0.00079 1.84988 A13 1.88857 0.00008 0.00000 -0.00018 -0.00018 1.88839 A14 1.95085 0.00010 0.00000 0.00260 0.00260 1.95345 A15 1.95476 -0.00007 0.00000 -0.00209 -0.00209 1.95267 A16 1.82125 0.00002 0.00000 0.00067 0.00067 1.82192 A17 1.92631 0.00000 0.00000 -0.00088 -0.00088 1.92543 A18 1.87028 0.00001 0.00000 0.00008 0.00008 1.87036 A19 1.93534 0.00002 0.00000 0.00034 0.00034 1.93568 A20 1.87909 -0.00001 0.00000 0.00042 0.00042 1.87950 A21 1.96009 -0.00003 0.00000 -0.00059 -0.00059 1.95950 A22 1.88922 0.00003 0.00000 0.00070 0.00070 1.88992 A23 1.95679 0.00005 0.00000 0.00053 0.00053 1.95732 A24 1.91163 0.00000 0.00000 -0.00043 -0.00043 1.91120 A25 1.91878 -0.00003 0.00000 -0.00025 -0.00025 1.91853 A26 1.91095 -0.00006 0.00000 -0.00064 -0.00064 1.91031 A27 1.90256 0.00000 0.00000 0.00058 0.00058 1.90314 A28 1.86061 0.00002 0.00000 0.00019 0.00019 1.86080 A29 1.96862 -0.00002 0.00000 -0.00010 -0.00010 1.96852 A30 1.84087 0.00001 0.00000 0.00081 0.00081 1.84167 A31 1.90759 -0.00002 0.00000 -0.00016 -0.00016 1.90743 A32 1.94009 -0.00003 0.00000 -0.00011 -0.00011 1.93998 A33 1.94973 0.00008 0.00000 0.00048 0.00048 1.95021 A34 1.85016 -0.00004 0.00000 -0.00096 -0.00096 1.84921 A35 1.93127 -0.00001 0.00000 -0.00022 -0.00022 1.93105 A36 1.94091 -0.00000 0.00000 0.00016 0.00016 1.94107 A37 1.93621 0.00001 0.00000 0.00007 0.00007 1.93627 A38 1.88386 0.00001 0.00000 0.00013 0.00013 1.88399 A39 1.88529 -0.00001 0.00000 -0.00019 -0.00019 1.88510 A40 1.88424 -0.00000 0.00000 0.00004 0.00004 1.88428 D1 -0.05061 -0.00001 0.00000 -0.00448 -0.00448 -0.05509 D2 3.10732 -0.00002 0.00000 -0.00433 -0.00434 3.10298 D3 -3.02130 -0.00007 0.00000 -0.00046 -0.00046 -3.02177 D4 0.13663 -0.00008 0.00000 -0.00032 -0.00032 0.13631 D5 0.30473 0.00000 0.00000 -0.00174 -0.00174 0.30299 D6 -1.81596 0.00004 0.00000 -0.00208 -0.00208 -1.81804 D7 2.48482 0.00009 0.00000 -0.00131 -0.00130 2.48352 D8 -3.01029 0.00006 0.00000 -0.00581 -0.00581 -3.01610 D9 1.15221 0.00010 0.00000 -0.00615 -0.00615 1.14606 D10 -0.83020 0.00014 0.00000 -0.00537 -0.00537 -0.83557 D11 -0.94313 -0.00010 0.00000 -0.01034 -0.01034 -0.95348 D12 -3.06382 -0.00007 0.00000 -0.01067 -0.01068 -3.07450 D13 1.23696 -0.00002 0.00000 -0.00990 -0.00991 1.22705 D14 0.28200 -0.00003 0.00000 0.00863 0.00863 0.29063 D15 2.43394 0.00003 0.00000 0.01153 0.01153 2.44547 D16 -1.90447 0.00008 0.00000 0.01258 0.01258 -1.89189 D17 -2.87608 -0.00002 0.00000 0.00847 0.00847 -2.86762 D18 -0.72414 0.00004 0.00000 0.01137 0.01137 -0.71277 D19 1.22064 0.00009 0.00000 0.01242 0.01242 1.23305 D20 1.33698 -0.00026 0.00000 0.00076 0.00076 1.33774 D21 -2.79426 -0.00021 0.00000 0.00366 0.00366 -2.79060 D22 -0.84949 -0.00015 0.00000 0.00471 0.00471 -0.84478 D23 -0.75103 0.00008 0.00000 -0.00653 -0.00652 -0.75755 D24 1.29034 0.00007 0.00000 -0.00645 -0.00645 1.28388 D25 -2.93444 0.00011 0.00000 -0.00537 -0.00537 -2.93981 D26 -2.84662 0.00009 0.00000 -0.00841 -0.00841 -2.85503 D27 -0.80526 0.00008 0.00000 -0.00834 -0.00834 -0.81360 D28 1.25315 0.00012 0.00000 -0.00726 -0.00726 1.24590 D29 1.39985 0.00004 0.00000 -0.00959 -0.00958 1.39027 D30 -2.84197 0.00003 0.00000 -0.00951 -0.00951 -2.85148 D31 -0.78356 0.00007 0.00000 -0.00843 -0.00843 -0.79199 D32 1.02300 -0.00001 0.00000 0.00139 0.00139 1.02439 D33 -1.10198 0.00002 0.00000 0.00215 0.00215 -1.09983 D34 -3.14090 0.00001 0.00000 0.00232 0.00232 -3.13858 D35 -1.01290 -0.00001 0.00000 0.00153 0.00153 -1.01137 D36 -3.13788 0.00002 0.00000 0.00230 0.00230 -3.13559 D37 1.10639 0.00001 0.00000 0.00246 0.00246 1.10885 D38 -3.09093 -0.00002 0.00000 0.00075 0.00075 -3.09019 D39 1.06727 0.00002 0.00000 0.00151 0.00151 1.06878 D40 -0.97164 0.00000 0.00000 0.00167 0.00167 -0.96997 D41 -3.07639 -0.00001 0.00000 -0.00588 -0.00588 -3.08227 D42 -0.98282 -0.00001 0.00000 -0.00576 -0.00576 -0.98858 D43 1.11452 -0.00001 0.00000 -0.00555 -0.00555 1.10897 D44 1.04255 -0.00000 0.00000 -0.00455 -0.00455 1.03799 D45 3.13611 0.00000 0.00000 -0.00443 -0.00443 3.13169 D46 -1.04973 0.00001 0.00000 -0.00422 -0.00422 -1.05395 D47 -1.02954 0.00002 0.00000 -0.00517 -0.00517 -1.03471 D48 1.06403 0.00002 0.00000 -0.00504 -0.00504 1.05899 D49 -3.12181 0.00002 0.00000 -0.00484 -0.00484 -3.12665 D50 -0.79035 -0.00000 0.00000 0.00306 0.00306 -0.78729 D51 1.27311 -0.00002 0.00000 0.00395 0.00394 1.27705 D52 -2.94730 -0.00003 0.00000 0.00298 0.00298 -2.94432 D53 1.33501 -0.00000 0.00000 0.00242 0.00242 1.33744 D54 -2.88471 -0.00002 0.00000 0.00331 0.00331 -2.88141 D55 -0.82193 -0.00003 0.00000 0.00234 0.00234 -0.81959 D56 -2.91893 -0.00001 0.00000 0.00262 0.00262 -2.91631 D57 -0.85548 -0.00002 0.00000 0.00350 0.00350 -0.85197 D58 1.20731 -0.00003 0.00000 0.00253 0.00253 1.20984 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.019085 0.001800 NO RMS Displacement 0.004417 0.001200 NO Predicted change in Energy= 3.809401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003264 -0.075414 0.006527 2 6 0 0.021004 -0.035713 1.397439 3 6 0 1.276229 -0.008989 2.190671 4 6 0 2.520858 0.375023 1.372758 5 6 0 2.514515 -0.350633 0.020039 6 6 0 1.265075 -0.024205 -0.804703 7 1 0 1.312748 0.993536 -1.208982 8 1 0 1.166096 -0.685270 -1.667361 9 1 0 2.570534 -1.432260 0.184921 10 1 0 3.401289 -0.076083 -0.553337 11 1 0 2.457813 1.450748 1.173798 12 6 0 3.798677 0.108495 2.166864 13 1 0 4.675871 0.438032 1.606483 14 1 0 3.789399 0.640500 3.120979 15 1 0 3.912924 -0.958704 2.376881 16 1 0 1.097216 0.689553 3.015450 17 1 0 1.393330 -0.984706 2.680096 18 1 0 -0.931934 -0.039795 1.919115 19 1 0 -0.956294 0.021980 -0.492599 20 1 0 -0.108902 -1.179825 0.580093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391591 0.000000 3 C 2.528900 1.485100 0.000000 4 C 2.899613 2.533492 1.538034 0.000000 5 C 2.526323 2.866008 2.522244 1.535078 0.000000 6 C 1.500961 2.529283 2.995433 2.545134 1.532271 7 H 2.082033 3.085674 3.544577 2.916756 2.182092 8 H 2.127440 3.335589 3.918404 3.493125 2.185757 9 H 2.909249 3.149705 2.779201 2.163260 1.095556 10 H 3.443839 3.903010 3.471306 2.165294 1.091103 11 H 3.117130 2.863148 2.135650 1.095785 2.139941 12 C 4.371046 3.857930 2.525295 1.527896 2.543370 13 H 4.965555 4.683579 3.478313 2.168566 2.794683 14 H 4.954509 4.198649 2.757414 2.176225 3.496213 15 H 4.656632 4.118041 2.808700 2.173693 2.807135 16 H 3.291735 2.074175 1.095567 2.196388 3.473213 17 H 3.147550 2.104537 1.097850 2.197570 2.955505 18 H 2.129286 1.086395 2.225012 3.520277 3.947293 19 H 1.085986 2.128541 3.490710 3.961664 3.528194 20 H 1.249514 1.412063 2.425574 3.156186 2.807764 6 7 8 9 10 6 C 0.000000 7 H 1.096134 0.000000 8 H 1.091321 1.746427 0.000000 9 H 2.160138 3.067487 2.441595 0.000000 10 H 2.151578 2.436382 2.570651 1.753396 0.000000 11 H 2.740907 2.682882 3.781968 3.049970 2.490854 12 C 3.907296 4.284796 4.718244 2.794702 2.755265 13 H 4.202500 4.421088 4.929338 3.154564 2.560019 14 H 4.714342 5.000700 5.618504 3.795050 3.763605 15 H 4.243450 4.840514 4.896501 2.613610 3.102736 16 H 3.889884 4.240835 4.880942 3.832056 4.316387 17 H 3.617021 4.364042 4.363677 2.794998 3.913130 18 H 3.499468 3.986397 4.204899 4.148936 4.989105 19 H 2.243663 2.570151 2.526817 3.874579 4.359110 20 H 2.267363 3.153629 2.630828 2.720159 3.850242 11 12 13 14 15 11 H 0.000000 12 C 2.141434 0.000000 13 H 2.476407 1.091829 0.000000 14 H 2.494221 1.092452 1.766500 0.000000 15 H 3.061081 1.093651 1.768183 1.768161 0.000000 16 H 2.412949 2.890608 3.854247 2.694697 3.324565 17 H 3.055077 2.691503 3.735224 2.928621 2.537907 18 H 3.777248 4.739415 5.636801 4.919174 4.952434 19 H 4.058865 5.448852 6.024992 5.996843 5.736283 20 H 3.722960 4.409852 5.154124 4.996643 4.410491 16 17 18 19 20 16 H 0.000000 17 H 1.733000 0.000000 18 H 2.418956 2.622748 0.000000 19 H 4.119341 4.074328 2.412628 0.000000 20 H 3.298524 2.589361 1.941657 1.820186 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.905836 0.084595 -0.060261 2 6 0 -1.168889 1.263602 -0.002158 3 6 0 0.314526 1.288713 0.063947 4 6 0 0.977687 -0.039198 -0.339065 5 6 0 0.227898 -1.221904 0.289814 6 6 0 -1.245085 -1.261276 -0.130453 7 1 0 -1.350680 -1.585893 -1.172078 8 1 0 -1.816517 -1.974920 0.465500 9 1 0 0.294256 -1.158243 1.381504 10 1 0 0.705292 -2.159979 0.002385 11 1 0 0.887343 -0.128536 -1.427459 12 6 0 2.462748 -0.038065 0.020179 13 1 0 2.942077 -0.957641 -0.321456 14 1 0 2.981103 0.804177 -0.443918 15 1 0 2.603045 0.034456 1.102367 16 1 0 0.631373 2.116260 -0.580290 17 1 0 0.607409 1.602139 1.074519 18 1 0 -1.712814 2.203949 0.010003 19 1 0 -2.977091 0.162107 -0.220786 20 1 0 -1.773092 0.583319 1.077692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3868968 2.2561537 1.6085042 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.2625236096 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.905836 0.084595 -0.060261 2 C 2 1.9255 1.100 -1.168889 1.263602 -0.002158 3 C 3 1.9255 1.100 0.314526 1.288713 0.063947 4 C 4 1.9255 1.100 0.977687 -0.039198 -0.339065 5 C 5 1.9255 1.100 0.227898 -1.221904 0.289814 6 C 6 1.9255 1.100 -1.245085 -1.261276 -0.130453 7 H 7 1.4430 1.100 -1.350680 -1.585893 -1.172078 8 H 8 1.4430 1.100 -1.816517 -1.974920 0.465500 9 H 9 1.4430 1.100 0.294256 -1.158243 1.381504 10 H 10 1.4430 1.100 0.705292 -2.159979 0.002385 11 H 11 1.4430 1.100 0.887343 -0.128536 -1.427459 12 C 12 1.9255 1.100 2.462748 -0.038065 0.020179 13 H 13 1.4430 1.100 2.942077 -0.957641 -0.321456 14 H 14 1.4430 1.100 2.981103 0.804177 -0.443918 15 H 15 1.4430 1.100 2.603045 0.034456 1.102367 16 H 16 1.4430 1.100 0.631373 2.116260 -0.580290 17 H 17 1.4430 1.100 0.607409 1.602139 1.074519 18 H 18 1.4430 1.100 -1.712814 2.203949 0.010003 19 H 19 1.4430 1.100 -2.977091 0.162107 -0.220786 20 H 20 1.4430 1.100 -1.773092 0.583319 1.077692 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.98D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000229 0.000041 0.000029 Ang= -0.03 deg. 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. Inv3: Mode=1 IEnd= 5829708. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1385 258. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-15 for 1265 54. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.432505768 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000036707 -0.000089399 -0.000054096 2 6 -0.000017455 0.000496044 0.000404265 3 6 0.000007341 0.000000766 -0.000043302 4 6 0.000024704 -0.000063886 -0.000072949 5 6 -0.000042016 0.000003807 -0.000006745 6 6 -0.000046897 -0.000039716 -0.000027349 7 1 0.000026578 0.000046638 0.000105410 8 1 0.000009639 0.000052700 -0.000048697 9 1 -0.000001824 0.000012305 0.000047405 10 1 -0.000007944 -0.000018752 -0.000022725 11 1 0.000091643 0.000012743 0.000052845 12 6 -0.000010107 -0.000078670 -0.000001150 13 1 -0.000005176 0.000025032 0.000023555 14 1 -0.000022409 -0.000015227 0.000017959 15 1 0.000007672 -0.000002785 -0.000009681 16 1 -0.000017943 0.000147626 -0.000128056 17 1 -0.000042583 0.000080907 0.000168252 18 1 -0.000021324 -0.000179602 -0.000008205 19 1 -0.000001772 -0.000003212 -0.000031353 20 1 0.000033166 -0.000387317 -0.000365384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496044 RMS 0.000120870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412789 RMS 0.000055512 Search for a saddle point. Step number 17 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00218 0.00397 0.00689 0.00843 Eigenvalues --- 0.01627 0.02693 0.02804 0.02975 0.03528 Eigenvalues --- 0.03703 0.03776 0.04006 0.04148 0.04352 Eigenvalues --- 0.04496 0.04525 0.05186 0.05442 0.06225 Eigenvalues --- 0.06926 0.07290 0.07706 0.09015 0.10003 Eigenvalues --- 0.10791 0.11073 0.11614 0.12201 0.13609 Eigenvalues --- 0.14582 0.14951 0.15988 0.19155 0.19937 Eigenvalues --- 0.24586 0.24854 0.25289 0.28929 0.29321 Eigenvalues --- 0.29816 0.32203 0.32363 0.32549 0.32709 Eigenvalues --- 0.33010 0.33244 0.33739 0.33849 0.33987 Eigenvalues --- 0.34196 0.35379 0.35469 0.40219 Eigenvectors required to have negative eigenvalues: R7 D13 D15 D12 D10 1 -0.35693 0.25810 -0.24598 0.24483 0.23453 D16 D11 D9 R4 D8 1 -0.22921 0.22846 0.22126 0.20692 0.20489 RFO step: Lambda0=7.915726574D-04 Lambda=-6.29554724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01258405 RMS(Int)= 0.00034956 Iteration 2 RMS(Cart)= 0.00021096 RMS(Int)= 0.00018061 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00018061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62973 0.00006 0.00000 0.00356 0.00419 2.63392 R2 2.83641 -0.00004 0.00000 0.00924 0.00933 2.84573 R3 2.05222 0.00002 0.00000 0.00028 0.00028 2.05250 R4 2.36124 0.00009 0.00000 -0.06592 -0.06586 2.29538 R5 2.80643 -0.00000 0.00000 -0.01227 -0.01231 2.79412 R6 2.05299 0.00002 0.00000 0.00051 0.00051 2.05350 R7 2.66841 0.00041 0.00000 0.10500 0.10438 2.77280 R8 2.90646 0.00001 0.00000 0.00002 -0.00009 2.90637 R9 2.07032 -0.00000 0.00000 0.00142 0.00142 2.07174 R10 2.07464 0.00000 0.00000 0.00196 0.00196 2.07659 R11 2.90088 -0.00000 0.00000 0.00019 0.00019 2.90107 R12 2.07073 -0.00000 0.00000 -0.00025 -0.00025 2.07049 R13 2.88730 0.00000 0.00000 0.00010 0.00010 2.88740 R14 2.89557 0.00000 0.00000 0.00021 0.00023 2.89580 R15 2.07030 -0.00001 0.00000 0.00011 0.00011 2.07041 R16 2.06189 0.00000 0.00000 0.00018 0.00018 2.06207 R17 2.07139 0.00001 0.00000 -0.00184 -0.00184 2.06955 R18 2.06230 0.00000 0.00000 -0.00038 -0.00038 2.06192 R19 2.06326 -0.00000 0.00000 -0.00004 -0.00004 2.06321 R20 2.06443 -0.00000 0.00000 -0.00001 -0.00001 2.06443 R21 2.06670 0.00000 0.00000 0.00001 0.00001 2.06671 A1 2.12765 -0.00002 0.00000 -0.00508 -0.00577 2.12188 A2 2.05792 0.00001 0.00000 -0.00294 -0.00358 2.05434 A3 2.08442 -0.00000 0.00000 -0.00183 -0.00240 2.08202 A4 1.93234 -0.00009 0.00000 -0.00207 -0.00243 1.92990 A5 1.78332 0.00000 0.00000 -0.00333 -0.00325 1.78007 A6 2.14737 0.00001 0.00000 0.00176 0.00168 2.14905 A7 2.05858 -0.00002 0.00000 -0.00104 -0.00137 2.05720 A8 2.07712 0.00001 0.00000 -0.00125 -0.00146 2.07566 A9 1.98396 -0.00002 0.00000 0.01405 0.01353 1.99749 A10 1.76625 0.00002 0.00000 0.00088 0.00108 1.76733 A11 1.98714 0.00000 0.00000 0.00381 0.00378 1.99093 A12 1.84988 0.00001 0.00000 -0.00177 -0.00174 1.84814 A13 1.88839 -0.00001 0.00000 -0.00400 -0.00405 1.88433 A14 1.95345 -0.00000 0.00000 0.00582 0.00578 1.95922 A15 1.95267 0.00001 0.00000 0.00163 0.00169 1.95436 A16 1.82192 0.00000 0.00000 -0.00674 -0.00676 1.81516 A17 1.92543 0.00001 0.00000 0.00016 0.00023 1.92566 A18 1.87036 -0.00000 0.00000 -0.00064 -0.00068 1.86969 A19 1.93568 -0.00001 0.00000 -0.00082 -0.00084 1.93484 A20 1.87950 -0.00001 0.00000 0.00127 0.00120 1.88071 A21 1.95950 0.00000 0.00000 0.00023 0.00025 1.95975 A22 1.88992 0.00000 0.00000 -0.00018 -0.00016 1.88976 A23 1.95732 0.00001 0.00000 0.00176 0.00161 1.95893 A24 1.91120 0.00001 0.00000 -0.00052 -0.00037 1.91084 A25 1.91853 -0.00002 0.00000 -0.00234 -0.00241 1.91612 A26 1.91031 -0.00001 0.00000 0.00085 0.00087 1.91118 A27 1.90314 0.00000 0.00000 0.00020 0.00027 1.90341 A28 1.86080 0.00001 0.00000 -0.00002 -0.00005 1.86075 A29 1.96852 0.00000 0.00000 -0.00248 -0.00234 1.96618 A30 1.84167 0.00001 0.00000 0.00764 0.00770 1.84938 A31 1.90743 -0.00002 0.00000 -0.00161 -0.00179 1.90564 A32 1.93998 -0.00003 0.00000 -0.00127 -0.00142 1.93856 A33 1.95021 0.00002 0.00000 -0.00436 -0.00431 1.94590 A34 1.84921 0.00001 0.00000 0.00306 0.00308 1.85228 A35 1.93105 -0.00000 0.00000 -0.00065 -0.00065 1.93040 A36 1.94107 -0.00000 0.00000 0.00029 0.00029 1.94136 A37 1.93627 0.00000 0.00000 0.00022 0.00022 1.93649 A38 1.88399 0.00000 0.00000 -0.00008 -0.00008 1.88391 A39 1.88510 -0.00000 0.00000 -0.00006 -0.00006 1.88504 A40 1.88428 0.00000 0.00000 0.00028 0.00028 1.88456 D1 -0.05509 -0.00004 0.00000 -0.04409 -0.04408 -0.09917 D2 3.10298 0.00001 0.00000 -0.00574 -0.00575 3.09724 D3 -3.02177 0.00002 0.00000 0.02087 0.02090 -3.00086 D4 0.13631 0.00007 0.00000 0.05922 0.05924 0.19555 D5 0.30299 0.00009 0.00000 0.03336 0.03348 0.33647 D6 -1.81804 0.00011 0.00000 0.03131 0.03148 -1.78655 D7 2.48352 0.00009 0.00000 0.02468 0.02487 2.50838 D8 -3.01610 0.00002 0.00000 -0.03267 -0.03263 -3.04873 D9 1.14606 0.00004 0.00000 -0.03472 -0.03463 1.11143 D10 -0.83557 0.00003 0.00000 -0.04135 -0.04124 -0.87682 D11 -0.95348 -0.00005 0.00000 -0.04029 -0.04082 -0.99429 D12 -3.07450 -0.00003 0.00000 -0.04234 -0.04281 -3.11732 D13 1.22705 -0.00005 0.00000 -0.04897 -0.04943 1.17762 D14 0.29063 -0.00004 0.00000 0.02622 0.02617 0.31680 D15 2.44547 -0.00004 0.00000 0.03473 0.03466 2.48013 D16 -1.89189 -0.00004 0.00000 0.02447 0.02441 -1.86748 D17 -2.86762 -0.00009 0.00000 -0.01252 -0.01254 -2.88016 D18 -0.71277 -0.00009 0.00000 -0.00401 -0.00406 -0.71683 D19 1.23305 -0.00009 0.00000 -0.01427 -0.01430 1.21875 D20 1.33774 -0.00011 0.00000 -0.02508 -0.02487 1.31287 D21 -2.79060 -0.00011 0.00000 -0.01657 -0.01639 -2.80698 D22 -0.84478 -0.00011 0.00000 -0.02683 -0.02663 -0.87140 D23 -0.75755 0.00007 0.00000 -0.00076 -0.00065 -0.75820 D24 1.28388 0.00007 0.00000 0.00047 0.00052 1.28441 D25 -2.93981 0.00007 0.00000 -0.00058 -0.00054 -2.94034 D26 -2.85503 0.00006 0.00000 -0.00553 -0.00547 -2.86050 D27 -0.81360 0.00006 0.00000 -0.00430 -0.00430 -0.81790 D28 1.24590 0.00006 0.00000 -0.00536 -0.00535 1.24054 D29 1.39027 0.00006 0.00000 -0.00190 -0.00183 1.38844 D30 -2.85148 0.00006 0.00000 -0.00067 -0.00065 -2.85214 D31 -0.79199 0.00006 0.00000 -0.00172 -0.00171 -0.79370 D32 1.02439 -0.00002 0.00000 -0.00728 -0.00729 1.01710 D33 -1.09983 -0.00002 0.00000 -0.00917 -0.00921 -1.10904 D34 -3.13858 -0.00003 0.00000 -0.00748 -0.00755 3.13706 D35 -1.01137 -0.00002 0.00000 -0.00733 -0.00730 -1.01867 D36 -3.13559 -0.00002 0.00000 -0.00922 -0.00922 3.13838 D37 1.10885 -0.00002 0.00000 -0.00753 -0.00756 1.10129 D38 -3.09019 -0.00002 0.00000 -0.00805 -0.00803 -3.09821 D39 1.06878 -0.00002 0.00000 -0.00995 -0.00995 1.05883 D40 -0.96997 -0.00002 0.00000 -0.00825 -0.00829 -0.97825 D41 -3.08227 0.00002 0.00000 -0.01165 -0.01160 -3.09388 D42 -0.98858 0.00002 0.00000 -0.01198 -0.01194 -1.00052 D43 1.10897 0.00002 0.00000 -0.01129 -0.01124 1.09773 D44 1.03799 0.00001 0.00000 -0.01141 -0.01146 1.02653 D45 3.13169 0.00001 0.00000 -0.01175 -0.01179 3.11989 D46 -1.05395 0.00001 0.00000 -0.01105 -0.01110 -1.06505 D47 -1.03471 0.00002 0.00000 -0.01300 -0.01299 -1.04770 D48 1.05899 0.00002 0.00000 -0.01333 -0.01333 1.04566 D49 -3.12665 0.00002 0.00000 -0.01264 -0.01264 -3.13928 D50 -0.78729 -0.00006 0.00000 -0.00886 -0.00907 -0.79636 D51 1.27705 -0.00005 0.00000 -0.00167 -0.00180 1.27525 D52 -2.94432 -0.00004 0.00000 -0.00150 -0.00166 -2.94598 D53 1.33744 -0.00004 0.00000 -0.00775 -0.00785 1.32959 D54 -2.88141 -0.00004 0.00000 -0.00056 -0.00058 -2.88199 D55 -0.81959 -0.00003 0.00000 -0.00039 -0.00044 -0.82004 D56 -2.91631 -0.00004 0.00000 -0.00720 -0.00727 -2.92359 D57 -0.85197 -0.00004 0.00000 -0.00000 0.00000 -0.85197 D58 1.20984 -0.00003 0.00000 0.00017 0.00014 1.20998 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.104141 0.001800 NO RMS Displacement 0.012573 0.001200 NO Predicted change in Energy=-2.237831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000634 -0.096062 0.012921 2 6 0 0.024516 -0.025614 1.404723 3 6 0 1.276988 -0.002044 2.190201 4 6 0 2.523042 0.378159 1.372768 5 6 0 2.515372 -0.347491 0.019938 6 6 0 1.263133 -0.026879 -0.803063 7 1 0 1.306384 0.990702 -1.205596 8 1 0 1.170413 -0.689952 -1.664620 9 1 0 2.577680 -1.428818 0.184930 10 1 0 3.400248 -0.067993 -0.554165 11 1 0 2.463272 1.454181 1.175118 12 6 0 3.799095 0.107300 2.168348 13 1 0 4.678380 0.423351 1.603539 14 1 0 3.796152 0.648702 3.117199 15 1 0 3.903901 -0.958854 2.388379 16 1 0 1.097644 0.691115 3.020430 17 1 0 1.388665 -0.979646 2.679456 18 1 0 -0.925958 -0.039115 1.931279 19 1 0 -0.959857 0.026396 -0.481636 20 1 0 -0.118722 -1.191168 0.524984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393810 0.000000 3 C 2.526204 1.478587 0.000000 4 C 2.905686 2.531144 1.537986 0.000000 5 C 2.528548 2.868030 2.522493 1.535179 0.000000 6 C 1.505897 2.531500 2.993399 2.546698 1.532392 7 H 2.091444 3.080559 3.538056 2.916063 2.180446 8 H 2.130305 3.342946 3.917170 3.492305 2.182643 9 H 2.907495 3.158405 2.783629 2.163125 1.095615 10 H 3.447952 3.903153 3.470465 2.163703 1.091200 11 H 3.134452 2.861824 2.135006 1.095655 2.140836 12 C 4.373233 3.853341 2.524570 1.527947 2.543707 13 H 4.969208 4.679695 3.477729 2.168128 2.789371 14 H 4.960525 4.196727 2.762061 2.176475 3.496544 15 H 4.651087 4.109519 2.802754 2.173900 2.812701 16 H 3.297116 2.067804 1.096318 2.201021 3.477299 17 H 3.133892 2.096670 1.098885 2.199518 2.956708 18 H 2.130626 1.086668 2.218420 3.518758 3.948554 19 H 1.086136 2.128391 3.484681 3.961457 3.531089 20 H 1.214664 1.467301 2.476887 3.187545 2.811640 6 7 8 9 10 6 C 0.000000 7 H 1.095159 0.000000 8 H 1.091120 1.747509 0.000000 9 H 2.160925 3.066566 2.438680 0.000000 10 H 2.151952 2.435049 2.567510 1.753489 0.000000 11 H 2.747194 2.687192 3.785882 3.050449 2.487038 12 C 3.908759 4.286899 4.715636 2.790244 2.757152 13 H 4.202184 4.425323 4.922006 3.139414 2.555529 14 H 4.716042 5.000246 5.617143 3.794597 3.761556 15 H 4.245884 4.844019 4.896025 2.614367 3.115424 16 H 3.893842 4.241770 4.884908 3.837275 4.319254 17 H 3.612681 4.356910 4.359191 2.799673 3.915850 18 H 3.502700 3.985456 4.212939 4.154093 4.989422 19 H 2.246740 2.567071 2.539814 3.882799 4.361730 20 H 2.242499 3.128321 2.589875 2.728131 3.848277 11 12 13 14 15 11 H 0.000000 12 C 2.141265 0.000000 13 H 2.480496 1.091806 0.000000 14 H 2.489386 1.092448 1.766430 0.000000 15 H 3.061070 1.093655 1.768130 1.768340 0.000000 16 H 2.419170 2.892183 3.860175 2.700576 3.316167 17 H 3.056358 2.693113 3.734732 2.939240 2.532108 18 H 3.780026 4.733262 5.632930 4.917096 4.937854 19 H 4.062169 5.447623 6.024554 5.996541 5.732700 20 H 3.753297 4.442517 5.175147 5.042910 4.439336 16 17 18 19 20 16 H 0.000000 17 H 1.729855 0.000000 18 H 2.411317 2.608035 0.000000 19 H 4.115778 4.064502 2.414043 0.000000 20 H 3.354070 2.637936 1.989101 1.789764 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.907981 0.089285 -0.043531 2 6 0 -1.162941 1.266791 -0.010334 3 6 0 0.313753 1.287007 0.061656 4 6 0 0.979627 -0.039815 -0.340287 5 6 0 0.227775 -1.224281 0.283037 6 6 0 -1.246111 -1.260279 -0.134804 7 1 0 -1.352118 -1.577794 -1.177551 8 1 0 -1.812769 -1.978506 0.459831 9 1 0 0.297111 -1.167280 1.374969 10 1 0 0.704548 -2.160611 -0.011398 11 1 0 0.895246 -0.126243 -1.429263 12 6 0 2.462858 -0.037220 0.026650 13 1 0 2.941996 -0.960981 -0.303704 14 1 0 2.985162 0.799409 -0.443129 15 1 0 2.597885 0.045362 1.108792 16 1 0 0.633856 2.121337 -0.573435 17 1 0 0.599398 1.599878 1.075593 18 1 0 -1.703290 2.209290 0.013475 19 1 0 -2.974662 0.171759 -0.230836 20 1 0 -1.814238 0.535444 1.082331 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3847661 2.2554458 1.6074941 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.1857573559 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.907981 0.089285 -0.043531 2 C 2 1.9255 1.100 -1.162941 1.266791 -0.010334 3 C 3 1.9255 1.100 0.313753 1.287007 0.061656 4 C 4 1.9255 1.100 0.979627 -0.039815 -0.340287 5 C 5 1.9255 1.100 0.227775 -1.224281 0.283037 6 C 6 1.9255 1.100 -1.246111 -1.260279 -0.134804 7 H 7 1.4430 1.100 -1.352118 -1.577794 -1.177551 8 H 8 1.4430 1.100 -1.812769 -1.978506 0.459831 9 H 9 1.4430 1.100 0.297111 -1.167280 1.374969 10 H 10 1.4430 1.100 0.704548 -2.160611 -0.011398 11 H 11 1.4430 1.100 0.895246 -0.126243 -1.429263 12 C 12 1.9255 1.100 2.462858 -0.037220 0.026650 13 H 13 1.4430 1.100 2.941996 -0.960981 -0.303704 14 H 14 1.4430 1.100 2.985162 0.799409 -0.443129 15 H 15 1.4430 1.100 2.597885 0.045362 1.108792 16 H 16 1.4430 1.100 0.633856 2.121337 -0.573435 17 H 17 1.4430 1.100 0.599398 1.599878 1.075593 18 H 18 1.4430 1.100 -1.703290 2.209290 0.013475 19 H 19 1.4430 1.100 -2.974662 0.171759 -0.230836 20 H 20 1.4430 1.100 -1.814238 0.535444 1.082331 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.20D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001015 0.000497 0.000167 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1379 56. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 408. Iteration 1 A^-1*A deviation from orthogonality is 1.06D-12 for 1327 1270. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.432603637 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000486155 0.000868284 -0.001155063 2 6 0.000114668 0.001460344 0.001601326 3 6 -0.000042079 0.000593146 -0.000222666 4 6 0.000128360 -0.000165913 -0.000064802 5 6 -0.000080345 -0.000100559 0.000072534 6 6 -0.000131917 0.000065802 -0.000000683 7 1 0.000026920 0.000144465 0.000110968 8 1 0.000004196 0.000101019 -0.000103703 9 1 -0.000009806 0.000007985 0.000076364 10 1 -0.000009509 -0.000077321 -0.000047463 11 1 0.000078170 -0.000008324 -0.000014335 12 6 0.000021906 -0.000019341 -0.000014645 13 1 -0.000000408 0.000054242 0.000049216 14 1 -0.000041269 -0.000060949 0.000039503 15 1 0.000024369 -0.000008279 -0.000043396 16 1 0.000158802 0.000131425 0.000022996 17 1 -0.000266397 -0.000029356 0.000218723 18 1 -0.000018421 -0.000270255 0.000102044 19 1 -0.000094269 0.000324184 -0.000090546 20 1 -0.000349126 -0.003010601 -0.000536371 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010601 RMS 0.000539489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001828360 RMS 0.000248289 Search for a saddle point. Step number 18 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00263 0.00091 0.00342 0.00706 0.00852 Eigenvalues --- 0.01636 0.02690 0.02802 0.02972 0.03522 Eigenvalues --- 0.03703 0.03774 0.04004 0.04147 0.04353 Eigenvalues --- 0.04496 0.04525 0.05170 0.05432 0.06225 Eigenvalues --- 0.06924 0.07288 0.07703 0.09008 0.09981 Eigenvalues --- 0.10638 0.11059 0.11581 0.12201 0.13309 Eigenvalues --- 0.14569 0.14937 0.15941 0.19155 0.19906 Eigenvalues --- 0.24564 0.24836 0.25278 0.28925 0.29320 Eigenvalues --- 0.29807 0.32203 0.32361 0.32549 0.32708 Eigenvalues --- 0.33010 0.33244 0.33738 0.33849 0.33986 Eigenvalues --- 0.34196 0.35375 0.35468 0.39966 Eigenvectors required to have negative eigenvalues: R7 D4 R4 D13 D12 1 0.55300 0.29839 -0.25795 -0.25311 -0.22300 D10 D11 D1 D9 D8 1 -0.21615 -0.21520 -0.20368 -0.18604 -0.17824 RFO step: Lambda0=2.445417962D-04 Lambda=-1.35986538D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03178448 RMS(Int)= 0.00098462 Iteration 2 RMS(Cart)= 0.00079075 RMS(Int)= 0.00032631 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00032631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63392 0.00060 0.00000 -0.00707 -0.00607 2.62785 R2 2.84573 -0.00012 0.00000 -0.01169 -0.01138 2.83435 R3 2.05250 0.00016 0.00000 -0.00071 -0.00071 2.05179 R4 2.29538 0.00164 0.00000 0.07276 0.07298 2.36836 R5 2.79412 -0.00004 0.00000 0.01410 0.01390 2.80803 R6 2.05350 0.00007 0.00000 -0.00076 -0.00076 2.05274 R7 2.77280 0.00183 0.00000 -0.13926 -0.14036 2.63244 R8 2.90637 0.00005 0.00000 0.00226 0.00192 2.90829 R9 2.07174 0.00007 0.00000 -0.00043 -0.00043 2.07131 R10 2.07659 0.00010 0.00000 -0.00328 -0.00328 2.07331 R11 2.90107 0.00004 0.00000 -0.00007 -0.00004 2.90103 R12 2.07049 -0.00001 0.00000 -0.00016 -0.00016 2.07033 R13 2.88740 0.00002 0.00000 0.00014 0.00014 2.88754 R14 2.89580 0.00006 0.00000 -0.00149 -0.00137 2.89443 R15 2.07041 -0.00001 0.00000 0.00032 0.00032 2.07073 R16 2.06207 -0.00000 0.00000 -0.00040 -0.00040 2.06167 R17 2.06955 0.00010 0.00000 0.00227 0.00227 2.07183 R18 2.06192 0.00002 0.00000 -0.00003 -0.00003 2.06189 R19 2.06321 -0.00000 0.00000 0.00011 0.00011 2.06332 R20 2.06443 0.00000 0.00000 0.00000 0.00000 2.06443 R21 2.06671 -0.00001 0.00000 -0.00002 -0.00002 2.06669 A1 2.12188 -0.00003 0.00000 0.00529 0.00395 2.12583 A2 2.05434 -0.00001 0.00000 0.00661 0.00542 2.05976 A3 2.08202 -0.00001 0.00000 0.00694 0.00586 2.08787 A4 1.92990 -0.00012 0.00000 -0.00205 -0.00251 1.92739 A5 1.78007 0.00002 0.00000 0.00392 0.00402 1.78409 A6 2.14905 -0.00009 0.00000 0.00121 0.00092 2.14996 A7 2.05720 0.00013 0.00000 0.00172 0.00131 2.05852 A8 2.07566 -0.00005 0.00000 -0.00076 -0.00099 2.07468 A9 1.99749 -0.00011 0.00000 -0.01603 -0.01692 1.98057 A10 1.76733 -0.00001 0.00000 0.00020 0.00052 1.76785 A11 1.99093 0.00006 0.00000 0.00400 0.00335 1.99428 A12 1.84814 0.00015 0.00000 -0.00800 -0.00778 1.84036 A13 1.88433 -0.00022 0.00000 0.00717 0.00730 1.89163 A14 1.95922 -0.00011 0.00000 -0.01151 -0.01139 1.94783 A15 1.95436 0.00013 0.00000 0.00162 0.00177 1.95613 A16 1.81516 -0.00003 0.00000 0.00702 0.00696 1.82212 A17 1.92566 0.00006 0.00000 0.00416 0.00403 1.92969 A18 1.86969 -0.00003 0.00000 0.00056 0.00051 1.87019 A19 1.93484 -0.00001 0.00000 -0.00064 -0.00050 1.93434 A20 1.88071 -0.00003 0.00000 -0.00175 -0.00178 1.87893 A21 1.95975 0.00000 0.00000 -0.00168 -0.00159 1.95816 A22 1.88976 0.00000 0.00000 -0.00070 -0.00072 1.88904 A23 1.95893 0.00000 0.00000 -0.00256 -0.00279 1.95615 A24 1.91084 0.00005 0.00000 0.00115 0.00141 1.91225 A25 1.91612 -0.00005 0.00000 0.00272 0.00259 1.91871 A26 1.91118 0.00001 0.00000 -0.00219 -0.00222 1.90896 A27 1.90341 -0.00001 0.00000 0.00082 0.00099 1.90440 A28 1.86075 -0.00000 0.00000 0.00019 0.00015 1.86091 A29 1.96618 0.00000 0.00000 -0.00202 -0.00171 1.96446 A30 1.84938 0.00006 0.00000 -0.00852 -0.00843 1.84095 A31 1.90564 -0.00007 0.00000 0.00455 0.00422 1.90987 A32 1.93856 -0.00006 0.00000 0.00005 -0.00025 1.93831 A33 1.94590 0.00006 0.00000 0.00725 0.00733 1.95323 A34 1.85228 0.00000 0.00000 -0.00201 -0.00195 1.85033 A35 1.93040 0.00001 0.00000 0.00078 0.00078 1.93119 A36 1.94136 -0.00001 0.00000 -0.00062 -0.00062 1.94074 A37 1.93649 0.00001 0.00000 -0.00034 -0.00034 1.93616 A38 1.88391 -0.00000 0.00000 0.00018 0.00018 1.88409 A39 1.88504 -0.00000 0.00000 0.00018 0.00018 1.88522 A40 1.88456 -0.00000 0.00000 -0.00017 -0.00017 1.88439 D1 -0.09917 -0.00001 0.00000 0.05902 0.05898 -0.04019 D2 3.09724 -0.00006 0.00000 0.01251 0.01241 3.10965 D3 -3.00086 0.00023 0.00000 -0.03102 -0.03090 -3.03176 D4 0.19555 0.00018 0.00000 -0.07754 -0.07747 0.11808 D5 0.33647 0.00018 0.00000 -0.00909 -0.00885 0.32762 D6 -1.78655 0.00022 0.00000 -0.00227 -0.00197 -1.78852 D7 2.50838 0.00021 0.00000 0.00225 0.00260 2.51099 D8 -3.04873 -0.00006 0.00000 0.08230 0.08238 -2.96635 D9 1.11143 -0.00003 0.00000 0.08912 0.08925 1.20069 D10 -0.87682 -0.00003 0.00000 0.09364 0.09383 -0.78298 D11 -0.99429 -0.00014 0.00000 0.09089 0.08996 -0.90433 D12 -3.11732 -0.00011 0.00000 0.09771 0.09684 -3.02047 D13 1.17762 -0.00011 0.00000 0.10223 0.10142 1.27904 D14 0.31680 -0.00019 0.00000 -0.07610 -0.07617 0.24063 D15 2.48013 -0.00017 0.00000 -0.09400 -0.09409 2.38603 D16 -1.86748 -0.00024 0.00000 -0.08660 -0.08665 -1.95413 D17 -2.88016 -0.00013 0.00000 -0.02904 -0.02913 -2.90929 D18 -0.71683 -0.00011 0.00000 -0.04694 -0.04705 -0.76388 D19 1.21875 -0.00017 0.00000 -0.03955 -0.03961 1.17914 D20 1.31287 0.00002 0.00000 -0.01432 -0.01412 1.29876 D21 -2.80698 0.00004 0.00000 -0.03221 -0.03204 -2.83902 D22 -0.87140 -0.00003 0.00000 -0.02482 -0.02459 -0.89600 D23 -0.75820 0.00017 0.00000 0.04499 0.04515 -0.71305 D24 1.28441 0.00015 0.00000 0.04545 0.04548 1.32989 D25 -2.94034 0.00012 0.00000 0.04460 0.04464 -2.89570 D26 -2.86050 -0.00000 0.00000 0.06135 0.06149 -2.79901 D27 -0.81790 -0.00002 0.00000 0.06181 0.06183 -0.75607 D28 1.24054 -0.00005 0.00000 0.06095 0.06099 1.30153 D29 1.38844 0.00002 0.00000 0.05896 0.05902 1.44746 D30 -2.85214 0.00000 0.00000 0.05942 0.05935 -2.79279 D31 -0.79370 -0.00002 0.00000 0.05857 0.05851 -0.73519 D32 1.01710 -0.00000 0.00000 -0.00007 -0.00024 1.01686 D33 -1.10904 -0.00005 0.00000 0.00362 0.00346 -1.10558 D34 3.13706 -0.00005 0.00000 0.00115 0.00095 3.13801 D35 -1.01867 0.00002 0.00000 -0.00201 -0.00201 -1.02068 D36 3.13838 -0.00003 0.00000 0.00169 0.00169 3.14006 D37 1.10129 -0.00003 0.00000 -0.00078 -0.00082 1.10047 D38 -3.09821 0.00004 0.00000 0.00099 0.00096 -3.09725 D39 1.05883 -0.00001 0.00000 0.00468 0.00466 1.06349 D40 -0.97825 -0.00001 0.00000 0.00221 0.00216 -0.97610 D41 -3.09388 0.00009 0.00000 -0.01535 -0.01535 -3.10923 D42 -1.00052 0.00009 0.00000 -0.01502 -0.01502 -1.01554 D43 1.09773 0.00008 0.00000 -0.01588 -0.01588 1.08185 D44 1.02653 0.00001 0.00000 -0.01908 -0.01907 1.00746 D45 3.11989 0.00001 0.00000 -0.01874 -0.01873 3.10116 D46 -1.06505 0.00000 0.00000 -0.01960 -0.01959 -1.08464 D47 -1.04770 0.00005 0.00000 -0.01545 -0.01545 -1.06315 D48 1.04566 0.00005 0.00000 -0.01511 -0.01512 1.03054 D49 -3.13928 0.00004 0.00000 -0.01597 -0.01598 3.12793 D50 -0.79636 -0.00017 0.00000 -0.01808 -0.01844 -0.81480 D51 1.27525 -0.00014 0.00000 -0.03025 -0.03045 1.24480 D52 -2.94598 -0.00013 0.00000 -0.02804 -0.02831 -2.97429 D53 1.32959 -0.00010 0.00000 -0.01987 -0.02006 1.30952 D54 -2.88199 -0.00006 0.00000 -0.03203 -0.03207 -2.91406 D55 -0.82004 -0.00006 0.00000 -0.02982 -0.02993 -0.84996 D56 -2.92359 -0.00010 0.00000 -0.02041 -0.02056 -2.94415 D57 -0.85197 -0.00007 0.00000 -0.03257 -0.03257 -0.88455 D58 1.20998 -0.00006 0.00000 -0.03036 -0.03043 1.17955 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.127564 0.001800 NO RMS Displacement 0.031808 0.001200 NO Predicted change in Energy= 5.992337D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002331 -0.087660 0.003883 2 6 0 0.020137 -0.055958 1.394007 3 6 0 1.273094 0.011317 2.190000 4 6 0 2.523720 0.377197 1.371105 5 6 0 2.510771 -0.343771 0.015839 6 6 0 1.262777 -0.004596 -0.804816 7 1 0 1.304177 1.025783 -1.177129 8 1 0 1.170482 -0.639981 -1.687017 9 1 0 2.557333 -1.426799 0.175906 10 1 0 3.399231 -0.074509 -0.557221 11 1 0 2.477911 1.454104 1.175024 12 6 0 3.796795 0.089635 2.165737 13 1 0 4.680933 0.380671 1.594979 14 1 0 3.807477 0.642150 3.108106 15 1 0 3.879952 -0.975749 2.398343 16 1 0 1.078321 0.746408 2.979381 17 1 0 1.394194 -0.938548 2.725565 18 1 0 -0.931784 -0.089865 1.916183 19 1 0 -0.960282 -0.031667 -0.495231 20 1 0 -0.067857 -1.191894 0.592488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390599 0.000000 3 C 2.530561 1.485945 0.000000 4 C 2.905648 2.540881 1.539000 0.000000 5 C 2.521509 2.861021 2.526838 1.535158 0.000000 6 C 1.499873 2.526186 2.994876 2.543694 1.531667 7 H 2.080709 3.070776 3.516769 2.898525 2.180532 8 H 2.128092 3.340222 3.932681 3.495428 2.187198 9 H 2.889796 3.130549 2.788193 2.164263 1.095783 10 H 3.442955 3.902040 3.474917 2.165411 1.090991 11 H 3.142785 2.892904 2.136210 1.095570 2.139425 12 C 4.370698 3.857449 2.525033 1.528023 2.542393 13 H 4.963893 4.685516 3.479057 2.168802 2.779946 14 H 4.964670 4.215381 2.768387 2.176098 3.495082 15 H 4.643068 4.093028 2.795249 2.173717 2.819641 16 H 3.272157 2.068081 1.096092 2.193637 3.467417 17 H 3.173144 2.107141 1.097151 2.200358 2.990505 18 H 2.128255 1.086265 2.224117 3.529272 3.940427 19 H 1.085760 2.128622 3.492890 3.973494 3.522331 20 H 1.253282 1.393028 2.407885 3.128029 2.775097 6 7 8 9 10 6 C 0.000000 7 H 1.096363 0.000000 8 H 1.091105 1.747178 0.000000 9 H 2.158785 3.068593 2.452126 0.000000 10 H 2.151889 2.446259 2.561937 1.753556 0.000000 11 H 2.743013 2.663407 3.779662 3.050269 2.487199 12 C 3.905677 4.273673 4.719489 2.792000 2.756720 13 H 4.194191 4.416247 4.912891 3.128960 2.545960 14 H 4.712190 4.977642 5.620570 3.800158 3.756978 15 H 4.248879 4.839912 4.913668 2.625260 3.127089 16 H 3.862406 4.172007 4.868864 3.843146 4.309070 17 H 3.654193 4.370094 4.428326 2.844651 3.942515 18 H 3.496743 3.976528 4.207755 4.121880 4.987550 19 H 2.244676 2.590552 2.516059 3.843232 4.360165 20 H 2.265552 3.151526 2.652213 2.668398 3.819828 11 12 13 14 15 11 H 0.000000 12 C 2.140735 0.000000 13 H 2.486348 1.091864 0.000000 14 H 2.482704 1.092449 1.766592 0.000000 15 H 3.060459 1.093646 1.768287 1.768223 0.000000 16 H 2.390688 2.912639 3.876744 2.734178 3.339545 17 H 3.050148 2.672650 3.717690 2.910134 2.507479 18 H 3.815649 4.738560 5.641557 4.941368 4.916306 19 H 4.101029 5.452087 6.030117 6.014116 5.717685 20 H 3.717740 4.364971 5.101858 4.970942 4.346611 16 17 18 19 20 16 H 0.000000 17 H 1.732997 0.000000 18 H 2.422863 2.604905 0.000000 19 H 4.102954 4.091396 2.412285 0.000000 20 H 3.281463 2.598421 1.926916 1.823646 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.907301 0.083648 -0.047613 2 6 0 -1.170535 1.261541 0.011618 3 6 0 0.314906 1.291327 0.036318 4 6 0 0.980612 -0.043746 -0.341754 5 6 0 0.223925 -1.221209 0.288891 6 6 0 -1.245216 -1.258825 -0.142635 7 1 0 -1.339672 -1.557955 -1.193164 8 1 0 -1.819494 -1.988104 0.430835 9 1 0 0.280355 -1.150958 1.380962 10 1 0 0.701920 -2.161883 0.011557 11 1 0 0.905806 -0.145350 -1.430035 12 6 0 2.460838 -0.039374 0.037408 13 1 0 2.937667 -0.974989 -0.261632 14 1 0 2.991552 0.780477 -0.452115 15 1 0 2.587128 0.074405 1.117763 16 1 0 0.602244 2.094652 -0.651813 17 1 0 0.637469 1.648310 1.022348 18 1 0 -1.714649 2.200967 0.048879 19 1 0 -2.983747 0.160858 -0.166684 20 1 0 -1.729956 0.579407 1.089703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3881699 2.2567505 1.6093573 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.3320899838 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.907301 0.083648 -0.047613 2 C 2 1.9255 1.100 -1.170535 1.261541 0.011618 3 C 3 1.9255 1.100 0.314906 1.291327 0.036318 4 C 4 1.9255 1.100 0.980612 -0.043746 -0.341754 5 C 5 1.9255 1.100 0.223925 -1.221209 0.288891 6 C 6 1.9255 1.100 -1.245216 -1.258825 -0.142635 7 H 7 1.4430 1.100 -1.339672 -1.557955 -1.193164 8 H 8 1.4430 1.100 -1.819494 -1.988104 0.430835 9 H 9 1.4430 1.100 0.280355 -1.150958 1.380962 10 H 10 1.4430 1.100 0.701920 -2.161883 0.011557 11 H 11 1.4430 1.100 0.905806 -0.145350 -1.430035 12 C 12 1.9255 1.100 2.460838 -0.039374 0.037408 13 H 13 1.4430 1.100 2.937667 -0.974989 -0.261632 14 H 14 1.4430 1.100 2.991552 0.780477 -0.452115 15 H 15 1.4430 1.100 2.587128 0.074405 1.117763 16 H 16 1.4430 1.100 0.602244 2.094652 -0.651813 17 H 17 1.4430 1.100 0.637469 1.648310 1.022348 18 H 18 1.4430 1.100 -1.714649 2.200967 0.048879 19 H 19 1.4430 1.100 -2.983747 0.160858 -0.166684 20 H 20 1.4430 1.100 -1.729956 0.579407 1.089703 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.14D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002624 -0.000523 0.000078 Ang= 0.31 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1253 1123. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1369 1086. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -274.432481044 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000389362 0.000676963 -0.000686805 2 6 0.000078371 0.000836934 0.000663245 3 6 -0.000085768 0.000485047 -0.000065209 4 6 -0.000020128 -0.000066930 0.000014909 5 6 -0.000084899 -0.000116023 0.000142423 6 6 -0.000079702 0.000141306 -0.000035557 7 1 0.000014460 0.000032396 -0.000091716 8 1 -0.000020500 -0.000129630 0.000066260 9 1 0.000069598 -0.000025772 -0.000028711 10 1 -0.000007688 0.000057169 0.000014125 11 1 0.000056535 -0.000048645 -0.000195406 12 6 0.000011053 0.000030055 0.000066697 13 1 -0.000004228 0.000131494 0.000085313 14 1 -0.000070173 -0.000117657 0.000077365 15 1 0.000077037 -0.000010739 -0.000108070 16 1 0.000148980 -0.000045439 0.000127073 17 1 -0.000130370 -0.000147418 -0.000059896 18 1 -0.000052012 -0.000070753 0.000063090 19 1 -0.000059221 0.000318554 -0.000051912 20 1 -0.000230706 -0.001930911 0.000002783 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930911 RMS 0.000333911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129944 RMS 0.000152381 Search for a saddle point. Step number 19 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00119 0.00157 0.00242 0.00537 0.00839 Eigenvalues --- 0.01650 0.02690 0.02813 0.02936 0.03528 Eigenvalues --- 0.03705 0.03773 0.03990 0.04143 0.04350 Eigenvalues --- 0.04495 0.04525 0.05171 0.05436 0.06227 Eigenvalues --- 0.06924 0.07289 0.07706 0.09007 0.10001 Eigenvalues --- 0.10834 0.11052 0.11596 0.12201 0.12727 Eigenvalues --- 0.14574 0.14931 0.16006 0.19141 0.19943 Eigenvalues --- 0.24586 0.24841 0.25287 0.28928 0.29305 Eigenvalues --- 0.29811 0.32202 0.32363 0.32549 0.32708 Eigenvalues --- 0.33010 0.33244 0.33738 0.33848 0.33987 Eigenvalues --- 0.34196 0.35379 0.35468 0.40219 Eigenvectors required to have negative eigenvalues: R7 D4 R4 D13 D10 1 0.52833 0.30500 -0.28771 -0.25515 -0.23361 D12 D11 D1 D9 D8 1 -0.22582 -0.21203 -0.21002 -0.20428 -0.19048 RFO step: Lambda0=8.767192502D-05 Lambda=-1.16106165D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02760935 RMS(Int)= 0.00102772 Iteration 2 RMS(Cart)= 0.00089447 RMS(Int)= 0.00032714 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00032714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62785 0.00031 0.00000 -0.00370 -0.00258 2.62527 R2 2.83435 -0.00008 0.00000 -0.01315 -0.01301 2.82134 R3 2.05179 0.00009 0.00000 -0.00011 -0.00011 2.05168 R4 2.36836 0.00113 0.00000 0.10039 0.10021 2.46857 R5 2.80803 -0.00003 0.00000 0.01632 0.01626 2.82428 R6 2.05274 0.00008 0.00000 -0.00036 -0.00036 2.05238 R7 2.63244 0.00096 0.00000 -0.13254 -0.13346 2.49898 R8 2.90829 0.00001 0.00000 0.00036 0.00020 2.90849 R9 2.07131 0.00003 0.00000 -0.00258 -0.00258 2.06874 R10 2.07331 0.00009 0.00000 -0.00229 -0.00229 2.07102 R11 2.90103 -0.00001 0.00000 -0.00046 -0.00046 2.90057 R12 2.07033 -0.00001 0.00000 0.00027 0.00027 2.07059 R13 2.88754 0.00006 0.00000 0.00013 0.00013 2.88767 R14 2.89443 0.00003 0.00000 0.00012 0.00014 2.89457 R15 2.07073 0.00002 0.00000 -0.00035 -0.00035 2.07037 R16 2.06167 0.00000 0.00000 -0.00011 -0.00011 2.06156 R17 2.07183 0.00006 0.00000 0.00275 0.00275 2.07457 R18 2.06189 0.00002 0.00000 0.00053 0.00053 2.06242 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06443 0.00000 0.00000 0.00008 0.00008 2.06451 R21 2.06669 -0.00001 0.00000 0.00000 0.00000 2.06670 A1 2.12583 0.00004 0.00000 0.00766 0.00646 2.13229 A2 2.05976 -0.00002 0.00000 0.00267 0.00157 2.06133 A3 2.08787 -0.00004 0.00000 0.00099 -0.00003 2.08785 A4 1.92739 -0.00002 0.00000 0.00281 0.00228 1.92967 A5 1.78409 0.00002 0.00000 0.00338 0.00350 1.78759 A6 2.14996 -0.00011 0.00000 -0.00284 -0.00310 2.14686 A7 2.05852 0.00011 0.00000 0.00103 0.00038 2.05890 A8 2.07468 0.00000 0.00000 0.00220 0.00176 2.07644 A9 1.98057 -0.00012 0.00000 -0.01890 -0.01998 1.96059 A10 1.76785 -0.00004 0.00000 -0.00097 -0.00059 1.76727 A11 1.99428 0.00005 0.00000 -0.00543 -0.00544 1.98883 A12 1.84036 0.00011 0.00000 0.00564 0.00571 1.84607 A13 1.89163 -0.00014 0.00000 0.00326 0.00313 1.89476 A14 1.94783 -0.00009 0.00000 -0.00826 -0.00835 1.93948 A15 1.95613 0.00007 0.00000 -0.00373 -0.00362 1.95251 A16 1.82212 -0.00000 0.00000 0.01059 0.01056 1.83267 A17 1.92969 0.00004 0.00000 0.00089 0.00104 1.93073 A18 1.87019 -0.00001 0.00000 0.00163 0.00157 1.87176 A19 1.93434 -0.00003 0.00000 0.00082 0.00077 1.93510 A20 1.87893 -0.00003 0.00000 -0.00259 -0.00272 1.87621 A21 1.95816 0.00003 0.00000 -0.00140 -0.00137 1.95679 A22 1.88904 -0.00000 0.00000 0.00069 0.00074 1.88978 A23 1.95615 -0.00001 0.00000 -0.00052 -0.00084 1.95530 A24 1.91225 0.00002 0.00000 0.00062 0.00091 1.91316 A25 1.91871 -0.00002 0.00000 0.00211 0.00202 1.92073 A26 1.90896 0.00002 0.00000 -0.00126 -0.00120 1.90775 A27 1.90440 -0.00001 0.00000 -0.00109 -0.00095 1.90345 A28 1.86091 -0.00000 0.00000 0.00015 0.00009 1.86100 A29 1.96446 -0.00001 0.00000 0.00452 0.00471 1.96917 A30 1.84095 0.00003 0.00000 -0.01038 -0.01024 1.83071 A31 1.90987 -0.00005 0.00000 0.00127 0.00096 1.91083 A32 1.93831 -0.00002 0.00000 0.00136 0.00112 1.93943 A33 1.95323 0.00003 0.00000 0.00535 0.00545 1.95868 A34 1.85033 0.00002 0.00000 -0.00346 -0.00344 1.84689 A35 1.93119 0.00001 0.00000 0.00106 0.00106 1.93225 A36 1.94074 -0.00000 0.00000 0.00004 0.00004 1.94078 A37 1.93616 0.00002 0.00000 -0.00087 -0.00087 1.93528 A38 1.88409 -0.00001 0.00000 -0.00009 -0.00009 1.88401 A39 1.88522 -0.00001 0.00000 0.00030 0.00030 1.88552 A40 1.88439 -0.00001 0.00000 -0.00045 -0.00045 1.88393 D1 -0.04019 0.00001 0.00000 0.06134 0.06136 0.02117 D2 3.10965 -0.00004 0.00000 0.00491 0.00491 3.11455 D3 -3.03176 0.00015 0.00000 -0.02554 -0.02542 -3.05718 D4 0.11808 0.00010 0.00000 -0.08197 -0.08187 0.03620 D5 0.32762 0.00004 0.00000 -0.05032 -0.05008 0.27754 D6 -1.78852 0.00005 0.00000 -0.04780 -0.04745 -1.83598 D7 2.51099 0.00004 0.00000 -0.03913 -0.03877 2.47222 D8 -2.96635 -0.00010 0.00000 0.03808 0.03812 -2.92823 D9 1.20069 -0.00009 0.00000 0.04060 0.04075 1.24144 D10 -0.78298 -0.00010 0.00000 0.04927 0.04943 -0.73355 D11 -0.90433 -0.00011 0.00000 0.04578 0.04481 -0.85952 D12 -3.02047 -0.00010 0.00000 0.04830 0.04744 -2.97304 D13 1.27904 -0.00011 0.00000 0.05697 0.05611 1.33516 D14 0.24063 -0.00007 0.00000 -0.03468 -0.03480 0.20583 D15 2.38603 -0.00007 0.00000 -0.04442 -0.04461 2.34143 D16 -1.95413 -0.00008 0.00000 -0.02837 -0.02852 -1.98265 D17 -2.90929 -0.00001 0.00000 0.02223 0.02219 -2.88709 D18 -0.76388 -0.00002 0.00000 0.01249 0.01238 -0.75150 D19 1.17914 -0.00003 0.00000 0.02854 0.02847 1.20761 D20 1.29876 0.00014 0.00000 0.03826 0.03875 1.33751 D21 -2.83902 0.00014 0.00000 0.02852 0.02894 -2.81008 D22 -0.89600 0.00012 0.00000 0.04457 0.04503 -0.85097 D23 -0.71305 0.00004 0.00000 0.00140 0.00162 -0.71143 D24 1.32989 0.00002 0.00000 -0.00027 -0.00017 1.32972 D25 -2.89570 -0.00001 0.00000 0.00198 0.00207 -2.89363 D26 -2.79901 -0.00007 0.00000 0.00402 0.00414 -2.79487 D27 -0.75607 -0.00009 0.00000 0.00234 0.00236 -0.75371 D28 1.30153 -0.00011 0.00000 0.00459 0.00460 1.30613 D29 1.44746 -0.00005 0.00000 -0.00150 -0.00136 1.44610 D30 -2.79279 -0.00007 0.00000 -0.00318 -0.00314 -2.79593 D31 -0.73519 -0.00010 0.00000 -0.00093 -0.00090 -0.73609 D32 1.01686 -0.00000 0.00000 0.00593 0.00591 1.02277 D33 -1.10558 -0.00003 0.00000 0.00745 0.00737 -1.09821 D34 3.13801 -0.00003 0.00000 0.00568 0.00555 -3.13963 D35 -1.02068 0.00001 0.00000 0.00500 0.00505 -1.01563 D36 3.14006 -0.00003 0.00000 0.00651 0.00651 -3.13661 D37 1.10047 -0.00002 0.00000 0.00474 0.00468 1.10515 D38 -3.09725 0.00001 0.00000 0.00664 0.00669 -3.09056 D39 1.06349 -0.00002 0.00000 0.00815 0.00815 1.07164 D40 -0.97610 -0.00002 0.00000 0.00638 0.00632 -0.96978 D41 -3.10923 0.00013 0.00000 0.07293 0.07301 -3.03622 D42 -1.01554 0.00012 0.00000 0.07355 0.07364 -0.94190 D43 1.08185 0.00012 0.00000 0.07242 0.07251 1.15436 D44 1.00746 0.00008 0.00000 0.07218 0.07209 1.07955 D45 3.10116 0.00007 0.00000 0.07281 0.07271 -3.10931 D46 -1.08464 0.00007 0.00000 0.07168 0.07158 -1.01306 D47 -1.06315 0.00010 0.00000 0.07578 0.07578 -0.98737 D48 1.03054 0.00009 0.00000 0.07640 0.07641 1.10695 D49 3.12793 0.00009 0.00000 0.07527 0.07528 -3.07998 D50 -0.81480 -0.00003 0.00000 0.01812 0.01776 -0.79704 D51 1.24480 -0.00001 0.00000 0.00886 0.00863 1.25343 D52 -2.97429 0.00001 0.00000 0.00890 0.00861 -2.96568 D53 1.30952 0.00000 0.00000 0.01769 0.01752 1.32704 D54 -2.91406 0.00002 0.00000 0.00843 0.00838 -2.90567 D55 -0.84996 0.00005 0.00000 0.00846 0.00837 -0.84159 D56 -2.94415 0.00001 0.00000 0.01655 0.01642 -2.92773 D57 -0.88455 0.00002 0.00000 0.00729 0.00729 -0.87725 D58 1.17955 0.00005 0.00000 0.00732 0.00727 1.18682 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.150363 0.001800 NO RMS Displacement 0.027594 0.001200 NO Predicted change in Energy=-1.422384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006765 -0.059677 -0.004238 2 6 0 0.015716 -0.064093 1.384958 3 6 0 1.272049 0.008094 2.191238 4 6 0 2.521377 0.373652 1.370025 5 6 0 2.509668 -0.350426 0.016683 6 6 0 1.264432 -0.008470 -0.807145 7 1 0 1.313222 1.019346 -1.189787 8 1 0 1.161942 -0.648314 -1.685333 9 1 0 2.550824 -1.433223 0.178506 10 1 0 3.399572 -0.086402 -0.556462 11 1 0 2.474179 1.449623 1.168428 12 6 0 3.796400 0.090181 2.163135 13 1 0 4.674955 0.448192 1.622643 14 1 0 3.774724 0.586064 3.136361 15 1 0 3.918427 -0.983041 2.334510 16 1 0 1.082030 0.751174 2.972362 17 1 0 1.398203 -0.940034 2.726234 18 1 0 -0.940165 -0.076734 1.900405 19 1 0 -0.953896 -0.034385 -0.509449 20 1 0 -0.060710 -1.175257 0.672057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389232 0.000000 3 C 2.534886 1.494547 0.000000 4 C 2.898215 2.543655 1.539105 0.000000 5 C 2.519820 2.859014 2.527632 1.534914 0.000000 6 C 1.492987 2.523430 2.998438 2.542832 1.531743 7 H 2.068005 3.080044 3.529257 2.903308 2.182505 8 H 2.122971 3.328939 3.933293 3.496811 2.191337 9 H 2.896939 3.123590 2.786350 2.164574 1.095595 10 H 3.437558 3.901293 3.476368 2.166617 1.090932 11 H 3.121100 2.895214 2.137583 1.095711 2.137277 12 C 4.368215 3.863021 2.525842 1.528091 2.541077 13 H 4.969575 4.693340 3.478039 2.169625 2.811649 14 H 4.947510 4.197649 2.736912 2.176221 3.494249 15 H 4.650101 4.120348 2.829521 2.173153 2.785162 16 H 3.267081 2.078830 1.094729 2.186716 3.462327 17 H 3.188511 2.116025 1.095938 2.196951 2.987417 18 H 2.127118 1.086073 2.232862 3.530783 3.940135 19 H 1.085701 2.128334 3.500049 3.971956 3.517523 20 H 1.306310 1.322404 2.341896 3.090866 2.777896 6 7 8 9 10 6 C 0.000000 7 H 1.097816 0.000000 8 H 1.091384 1.746294 0.000000 9 H 2.157830 3.069035 2.453358 0.000000 10 H 2.151217 2.444716 2.568479 1.753418 0.000000 11 H 2.737227 2.663483 3.777202 3.049036 2.488166 12 C 3.904248 4.274530 4.721912 2.794813 2.754063 13 H 4.212372 4.420094 4.948363 3.183895 2.580870 14 H 4.712353 4.996227 5.621303 3.784754 3.772253 15 H 4.226520 4.818435 4.885631 2.592558 3.070975 16 H 3.859404 4.177181 4.864059 3.838564 4.304083 17 H 3.656565 4.379681 4.427509 2.839488 3.938306 18 H 3.492239 3.978496 4.195601 4.122136 4.986944 19 H 2.238364 2.590952 2.497274 3.835764 4.354032 20 H 2.303352 3.189111 2.707366 2.670253 3.829937 11 12 13 14 15 11 H 0.000000 12 C 2.141446 0.000000 13 H 2.460201 1.091862 0.000000 14 H 2.511954 1.092492 1.766570 0.000000 15 H 3.059976 1.093648 1.768479 1.767967 0.000000 16 H 2.383293 2.908533 3.850020 2.702732 3.385189 17 H 3.048761 2.670164 3.725881 2.853950 2.550848 18 H 3.810946 4.746782 5.646440 4.919052 4.961427 19 H 4.095027 5.451929 6.038432 6.003060 5.720802 20 H 3.682668 4.324575 5.095658 4.887290 4.316738 16 17 18 19 20 16 H 0.000000 17 H 1.738024 0.000000 18 H 2.433885 2.625880 0.000000 19 H 4.109148 4.101488 2.410264 0.000000 20 H 3.210669 2.530494 1.867895 1.869578 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.904964 0.077806 -0.069952 2 6 0 -1.177651 1.257794 0.022832 3 6 0 0.316365 1.294136 0.039062 4 6 0 0.978057 -0.042545 -0.340795 5 6 0 0.224565 -1.218796 0.295323 6 6 0 -1.244969 -1.259807 -0.134822 7 1 0 -1.341809 -1.571662 -1.182948 8 1 0 -1.824774 -1.980272 0.444726 9 1 0 0.280514 -1.144239 1.386945 10 1 0 0.702224 -2.160708 0.021871 11 1 0 0.895942 -0.148143 -1.428310 12 6 0 2.460493 -0.040971 0.029938 13 1 0 2.950860 -0.945477 -0.335534 14 1 0 2.975224 0.819611 -0.403639 15 1 0 2.590952 -0.000001 1.115004 16 1 0 0.602292 2.088122 -0.658263 17 1 0 0.646070 1.647939 1.022525 18 1 0 -1.726874 2.194607 0.039908 19 1 0 -2.984998 0.148078 -0.155596 20 1 0 -1.676995 0.646434 1.083797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3893770 2.2573833 1.6101632 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.4021385923 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.904964 0.077806 -0.069952 2 C 2 1.9255 1.100 -1.177651 1.257794 0.022832 3 C 3 1.9255 1.100 0.316365 1.294136 0.039062 4 C 4 1.9255 1.100 0.978057 -0.042545 -0.340795 5 C 5 1.9255 1.100 0.224565 -1.218796 0.295323 6 C 6 1.9255 1.100 -1.244969 -1.259807 -0.134822 7 H 7 1.4430 1.100 -1.341809 -1.571662 -1.182948 8 H 8 1.4430 1.100 -1.824774 -1.980272 0.444726 9 H 9 1.4430 1.100 0.280514 -1.144239 1.386945 10 H 10 1.4430 1.100 0.702224 -2.160708 0.021871 11 H 11 1.4430 1.100 0.895942 -0.148143 -1.428310 12 C 12 1.9255 1.100 2.460493 -0.040971 0.029938 13 H 13 1.4430 1.100 2.950860 -0.945477 -0.335534 14 H 14 1.4430 1.100 2.975224 0.819611 -0.403639 15 H 15 1.4430 1.100 2.590952 -0.000001 1.115004 16 H 16 1.4430 1.100 0.602292 2.088122 -0.658263 17 H 17 1.4430 1.100 0.646070 1.647939 1.022525 18 H 18 1.4430 1.100 -1.726874 2.194607 0.039908 19 H 19 1.4430 1.100 -2.984998 0.148078 -0.155596 20 H 20 1.4430 1.100 -1.676995 0.646434 1.083797 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.77D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 -0.000663 -0.000200 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1397. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1391 251. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1397. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1397 1305. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.432458410 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000304859 0.000376253 -0.000362418 2 6 0.000209999 -0.000242437 0.000292832 3 6 -0.000058909 0.000464766 -0.000245384 4 6 -0.000064499 -0.000001215 -0.000011387 5 6 0.000011644 0.000155486 -0.000042493 6 6 -0.000038121 0.000060879 0.000201921 7 1 -0.000067752 -0.000045936 -0.000185956 8 1 0.000038863 -0.000018517 -0.000010918 9 1 0.000002192 -0.000008901 0.000016982 10 1 -0.000002967 0.000035835 0.000001186 11 1 -0.000056637 0.000025827 0.000165105 12 6 0.000020326 0.000013638 0.000009106 13 1 0.000010256 -0.000120190 -0.000040671 14 1 0.000054658 0.000129717 -0.000045147 15 1 -0.000071046 0.000027177 0.000144163 16 1 -0.000022176 -0.000111192 0.000189485 17 1 0.000035307 -0.000055691 -0.000002307 18 1 -0.000013333 0.000442278 0.000014107 19 1 -0.000036446 0.000349190 -0.000045397 20 1 -0.000256216 -0.001476969 -0.000042809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001476969 RMS 0.000247495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779598 RMS 0.000122704 Search for a saddle point. Step number 20 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00040 0.00173 0.00247 0.00485 0.00840 Eigenvalues --- 0.01573 0.02685 0.02811 0.02912 0.03533 Eigenvalues --- 0.03707 0.03771 0.03981 0.04138 0.04349 Eigenvalues --- 0.04495 0.04525 0.05141 0.05426 0.06226 Eigenvalues --- 0.06925 0.07290 0.07705 0.09004 0.09997 Eigenvalues --- 0.10936 0.11012 0.11603 0.12201 0.12463 Eigenvalues --- 0.14574 0.14922 0.16047 0.19131 0.19965 Eigenvalues --- 0.24596 0.24859 0.25289 0.28931 0.29309 Eigenvalues --- 0.29814 0.32201 0.32364 0.32549 0.32708 Eigenvalues --- 0.33010 0.33244 0.33739 0.33848 0.33987 Eigenvalues --- 0.34196 0.35381 0.35468 0.40329 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D1 D5 1 0.49395 -0.34671 0.33524 -0.23105 0.19653 D13 D6 D22 D10 D19 1 -0.19501 0.18489 -0.18438 -0.17572 -0.16943 RFO step: Lambda0=1.278089332D-05 Lambda=-1.02502379D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02212941 RMS(Int)= 0.00035411 Iteration 2 RMS(Cart)= 0.00038779 RMS(Int)= 0.00011892 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62527 0.00010 0.00000 -0.00094 -0.00058 2.62468 R2 2.82134 -0.00012 0.00000 -0.00869 -0.00870 2.81264 R3 2.05168 0.00006 0.00000 0.00019 0.00019 2.05187 R4 2.46857 0.00078 0.00000 0.06282 0.06267 2.53124 R5 2.82428 -0.00002 0.00000 0.00994 0.01000 2.83429 R6 2.05238 0.00002 0.00000 -0.00050 -0.00050 2.05188 R7 2.49898 0.00076 0.00000 -0.06487 -0.06502 2.43396 R8 2.90849 -0.00008 0.00000 -0.00136 -0.00136 2.90712 R9 2.06874 0.00006 0.00000 -0.00174 -0.00174 2.06699 R10 2.07102 0.00006 0.00000 -0.00075 -0.00075 2.07028 R11 2.90057 0.00003 0.00000 0.00001 -0.00005 2.90052 R12 2.07059 -0.00001 0.00000 0.00043 0.00043 2.07103 R13 2.88767 0.00005 0.00000 -0.00003 -0.00003 2.88764 R14 2.89457 -0.00003 0.00000 -0.00080 -0.00086 2.89371 R15 2.07037 0.00001 0.00000 -0.00018 -0.00018 2.07019 R16 2.06156 0.00000 0.00000 -0.00019 -0.00019 2.06137 R17 2.07457 0.00002 0.00000 0.00201 0.00201 2.07658 R18 2.06242 0.00001 0.00000 0.00067 0.00067 2.06309 R19 2.06332 -0.00000 0.00000 0.00008 0.00008 2.06340 R20 2.06451 0.00000 0.00000 -0.00006 -0.00006 2.06445 R21 2.06670 -0.00000 0.00000 -0.00002 -0.00002 2.06668 A1 2.13229 -0.00001 0.00000 0.00391 0.00357 2.13586 A2 2.06133 0.00002 0.00000 0.00038 0.00020 2.06152 A3 2.08785 -0.00002 0.00000 -0.00211 -0.00228 2.08557 A4 1.92967 -0.00001 0.00000 0.00632 0.00616 1.93583 A5 1.78759 0.00000 0.00000 0.00087 0.00089 1.78848 A6 2.14686 -0.00001 0.00000 -0.00275 -0.00322 2.14364 A7 2.05890 0.00003 0.00000 -0.00141 -0.00192 2.05698 A8 2.07644 -0.00003 0.00000 0.00181 0.00140 2.07784 A9 1.96059 0.00003 0.00000 -0.00311 -0.00335 1.95724 A10 1.76727 0.00003 0.00000 0.00870 0.00890 1.77616 A11 1.98883 0.00001 0.00000 -0.00764 -0.00762 1.98122 A12 1.84607 0.00007 0.00000 0.00644 0.00647 1.85254 A13 1.89476 -0.00004 0.00000 0.00354 0.00342 1.89818 A14 1.93948 -0.00001 0.00000 0.00126 0.00124 1.94072 A15 1.95251 0.00002 0.00000 -0.00681 -0.00679 1.94572 A16 1.83267 -0.00005 0.00000 0.00496 0.00494 1.83762 A17 1.93073 0.00001 0.00000 -0.00364 -0.00368 1.92705 A18 1.87176 -0.00001 0.00000 0.00070 0.00070 1.87246 A19 1.93510 0.00000 0.00000 0.00110 0.00111 1.93621 A20 1.87621 -0.00000 0.00000 0.00235 0.00232 1.87853 A21 1.95679 0.00001 0.00000 -0.00024 -0.00018 1.95661 A22 1.88978 -0.00001 0.00000 -0.00010 -0.00010 1.88968 A23 1.95530 -0.00000 0.00000 0.00023 -0.00008 1.95522 A24 1.91316 0.00002 0.00000 -0.00162 -0.00150 1.91165 A25 1.92073 -0.00002 0.00000 0.00254 0.00261 1.92334 A26 1.90775 0.00000 0.00000 -0.00143 -0.00134 1.90641 A27 1.90345 -0.00001 0.00000 -0.00010 0.00001 1.90346 A28 1.86100 0.00001 0.00000 0.00036 0.00031 1.86131 A29 1.96917 0.00001 0.00000 0.00584 0.00565 1.97482 A30 1.83071 0.00002 0.00000 -0.00942 -0.00934 1.82137 A31 1.91083 -0.00003 0.00000 0.00220 0.00219 1.91302 A32 1.93943 -0.00001 0.00000 0.00236 0.00239 1.94182 A33 1.95868 0.00005 0.00000 0.00416 0.00422 1.96291 A34 1.84689 -0.00005 0.00000 -0.00680 -0.00683 1.84006 A35 1.93225 0.00001 0.00000 0.00034 0.00034 1.93259 A36 1.94078 0.00000 0.00000 -0.00045 -0.00045 1.94033 A37 1.93528 0.00001 0.00000 0.00046 0.00046 1.93575 A38 1.88401 -0.00001 0.00000 0.00007 0.00007 1.88408 A39 1.88552 -0.00001 0.00000 -0.00032 -0.00032 1.88520 A40 1.88393 -0.00001 0.00000 -0.00012 -0.00012 1.88381 D1 0.02117 0.00007 0.00000 0.03862 0.03859 0.05976 D2 3.11455 -0.00020 0.00000 -0.01867 -0.01863 3.09592 D3 -3.05718 0.00024 0.00000 -0.00132 -0.00134 -3.05852 D4 0.03620 -0.00003 0.00000 -0.05861 -0.05856 -0.02236 D5 0.27754 0.00001 0.00000 -0.05235 -0.05230 0.22525 D6 -1.83598 0.00000 0.00000 -0.05240 -0.05228 -1.88826 D7 2.47222 0.00007 0.00000 -0.04086 -0.04078 2.43143 D8 -2.92823 -0.00016 0.00000 -0.01173 -0.01174 -2.93997 D9 1.24144 -0.00017 0.00000 -0.01178 -0.01173 1.22971 D10 -0.73355 -0.00011 0.00000 -0.00024 -0.00023 -0.73378 D11 -0.85952 -0.00017 0.00000 -0.00672 -0.00695 -0.86647 D12 -2.97304 -0.00018 0.00000 -0.00677 -0.00694 -2.97998 D13 1.33516 -0.00012 0.00000 0.00476 0.00456 1.33972 D14 0.20583 -0.00010 0.00000 0.00310 0.00302 0.20885 D15 2.34143 -0.00006 0.00000 0.00451 0.00441 2.34584 D16 -1.98265 -0.00010 0.00000 0.01483 0.01476 -1.96789 D17 -2.88709 0.00017 0.00000 0.06102 0.06099 -2.82611 D18 -0.75150 0.00021 0.00000 0.06243 0.06238 -0.68912 D19 1.20761 0.00017 0.00000 0.07275 0.07272 1.28033 D20 1.33751 0.00013 0.00000 0.05033 0.05054 1.38805 D21 -2.81008 0.00017 0.00000 0.05174 0.05193 -2.75815 D22 -0.85097 0.00012 0.00000 0.06206 0.06227 -0.78870 D23 -0.71143 0.00007 0.00000 -0.02551 -0.02543 -0.73686 D24 1.32972 0.00007 0.00000 -0.02425 -0.02423 1.30549 D25 -2.89363 0.00004 0.00000 -0.02334 -0.02332 -2.91694 D26 -2.79487 -0.00002 0.00000 -0.02947 -0.02941 -2.82427 D27 -0.75371 -0.00002 0.00000 -0.02821 -0.02822 -0.78193 D28 1.30613 -0.00004 0.00000 -0.02730 -0.02730 1.27883 D29 1.44610 0.00004 0.00000 -0.03214 -0.03206 1.41405 D30 -2.79593 0.00003 0.00000 -0.03089 -0.03087 -2.82679 D31 -0.73609 0.00001 0.00000 -0.02998 -0.02995 -0.76604 D32 1.02277 0.00000 0.00000 0.01085 0.01082 1.03359 D33 -1.09821 -0.00001 0.00000 0.01363 0.01362 -1.08459 D34 -3.13963 -0.00003 0.00000 0.01266 0.01260 -3.12702 D35 -1.01563 0.00001 0.00000 0.01063 0.01064 -1.00499 D36 -3.13661 -0.00000 0.00000 0.01340 0.01344 -3.12318 D37 1.10515 -0.00002 0.00000 0.01244 0.01242 1.11758 D38 -3.09056 0.00002 0.00000 0.00938 0.00939 -3.08118 D39 1.07164 0.00001 0.00000 0.01216 0.01219 1.08382 D40 -0.96978 -0.00001 0.00000 0.01119 0.01117 -0.95861 D41 -3.03622 -0.00008 0.00000 -0.03773 -0.03773 -3.07395 D42 -0.94190 -0.00008 0.00000 -0.03771 -0.03771 -0.97961 D43 1.15436 -0.00008 0.00000 -0.03785 -0.03785 1.11650 D44 1.07955 -0.00010 0.00000 -0.03362 -0.03362 1.04593 D45 -3.10931 -0.00010 0.00000 -0.03360 -0.03360 3.14027 D46 -1.01306 -0.00010 0.00000 -0.03374 -0.03375 -1.04681 D47 -0.98737 -0.00010 0.00000 -0.03631 -0.03631 -1.02368 D48 1.10695 -0.00010 0.00000 -0.03629 -0.03629 1.07067 D49 -3.07998 -0.00010 0.00000 -0.03644 -0.03643 -3.11641 D50 -0.79704 -0.00004 0.00000 0.02744 0.02742 -0.76963 D51 1.25343 -0.00002 0.00000 0.02093 0.02089 1.27432 D52 -2.96568 -0.00005 0.00000 0.01666 0.01663 -2.94905 D53 1.32704 -0.00001 0.00000 0.02456 0.02454 1.35158 D54 -2.90567 0.00001 0.00000 0.01805 0.01801 -2.88766 D55 -0.84159 -0.00003 0.00000 0.01378 0.01375 -0.82785 D56 -2.92773 -0.00000 0.00000 0.02414 0.02416 -2.90357 D57 -0.87725 0.00002 0.00000 0.01763 0.01763 -0.85962 D58 1.18682 -0.00002 0.00000 0.01335 0.01337 1.20019 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.093630 0.001800 NO RMS Displacement 0.022147 0.001200 NO Predicted change in Energy=-4.657123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011879 -0.036607 -0.008744 2 6 0 0.014189 -0.072775 1.379706 3 6 0 1.273687 -0.018419 2.192250 4 6 0 2.516318 0.370699 1.373056 5 6 0 2.512316 -0.351460 0.018672 6 6 0 1.267572 -0.015579 -0.807545 7 1 0 1.318862 1.006564 -1.207708 8 1 0 1.158117 -0.663605 -1.679312 9 1 0 2.556494 -1.434004 0.180726 10 1 0 3.402103 -0.084547 -0.553123 11 1 0 2.452322 1.446814 1.175658 12 6 0 3.796753 0.103904 2.163192 13 1 0 4.672341 0.444268 1.606639 14 1 0 3.784116 0.625655 3.122921 15 1 0 3.916994 -0.964700 2.362378 16 1 0 1.087351 0.701627 2.994263 17 1 0 1.410330 -0.982052 2.695195 18 1 0 -0.943960 -0.042384 1.889613 19 1 0 -0.946382 -0.001174 -0.518104 20 1 0 -0.081688 -1.165958 0.705398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388923 0.000000 3 C 2.537099 1.499839 0.000000 4 C 2.889202 2.541134 1.538384 0.000000 5 C 2.520331 2.858446 2.523799 1.534889 0.000000 6 C 1.488385 2.521568 2.999803 2.542360 1.531286 7 H 2.057650 3.092225 3.551387 2.915230 2.184621 8 H 2.120799 3.318922 3.926655 3.497348 2.194183 9 H 2.909241 3.123109 2.774113 2.163381 1.095498 10 H 3.433987 3.900503 3.474421 2.168415 1.090831 11 H 3.091781 2.880152 2.137650 1.095941 2.139160 12 C 4.366042 3.866892 2.526197 1.528073 2.540886 13 H 4.955867 4.692250 3.479636 2.169887 2.796521 14 H 4.947292 4.211763 2.753767 2.175855 3.494080 15 H 4.661921 4.122264 2.812732 2.173463 2.800383 16 H 3.274093 2.087623 1.093806 2.186270 3.463186 17 H 3.187604 2.122853 1.095542 2.191164 2.962397 18 H 2.125422 1.085808 2.238330 3.522924 3.942308 19 H 1.085802 2.128264 3.503573 3.962962 3.517587 20 H 1.339473 1.287995 2.316164 3.091394 2.804257 6 7 8 9 10 6 C 0.000000 7 H 1.098879 0.000000 8 H 1.091740 1.742904 0.000000 9 H 2.156370 3.068526 2.451268 0.000000 10 H 2.150746 2.441085 2.576641 1.753460 0.000000 11 H 2.734102 2.675628 3.778847 3.049566 2.497165 12 C 3.903372 4.279919 4.724014 2.798852 2.751296 13 H 4.199071 4.413904 4.937066 3.168271 2.560805 14 H 4.710917 4.997692 5.623122 3.795492 3.763459 15 H 4.238948 4.835461 4.902787 2.613582 3.088677 16 H 3.873062 4.219377 4.869412 3.825610 4.308142 17 H 3.636432 4.381280 4.393328 2.800091 3.914619 18 H 3.488015 3.976688 4.188301 4.136433 4.985679 19 H 2.232840 2.573406 2.493219 3.848572 4.349425 20 H 2.330852 3.215800 2.734286 2.703171 3.858772 11 12 13 14 15 11 H 0.000000 12 C 2.141525 0.000000 13 H 2.473728 1.091904 0.000000 14 H 2.497962 1.092458 1.766624 0.000000 15 H 3.060878 1.093639 1.768299 1.767855 0.000000 16 H 2.392859 2.896345 3.852777 2.700901 3.344070 17 H 3.048628 2.675321 3.722911 2.898712 2.528722 18 H 3.776529 4.750853 5.644444 4.931737 4.970216 19 H 4.064072 5.449562 6.023537 6.002299 5.733933 20 H 3.670004 4.333592 5.099594 4.898850 4.333076 16 17 18 19 20 16 H 0.000000 17 H 1.740268 0.000000 18 H 2.428998 2.659815 0.000000 19 H 4.119068 4.103840 2.408070 0.000000 20 H 3.177016 2.493838 1.846157 1.897729 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.901850 0.074186 -0.092696 2 6 0 -1.181251 1.255628 0.025790 3 6 0 0.317738 1.293743 0.058886 4 6 0 0.974575 -0.039161 -0.339305 5 6 0 0.226676 -1.216784 0.300801 6 6 0 -1.244422 -1.260812 -0.122009 7 1 0 -1.349708 -1.593565 -1.163991 8 1 0 -1.827481 -1.969395 0.469471 9 1 0 0.286314 -1.138908 1.391899 10 1 0 0.704009 -2.159003 0.028243 11 1 0 0.879321 -0.137063 -1.426700 12 6 0 2.461349 -0.042125 0.013544 13 1 0 2.938702 -0.961418 -0.331839 14 1 0 2.978697 0.800761 -0.450523 15 1 0 2.605927 0.028239 1.095299 16 1 0 0.616474 2.099527 -0.617782 17 1 0 0.640003 1.618178 1.054426 18 1 0 -1.731939 2.190952 -0.004082 19 1 0 -2.981415 0.140642 -0.188040 20 1 0 -1.675796 0.693008 1.073557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3925309 2.2573508 1.6109095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.4510609061 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.901850 0.074186 -0.092696 2 C 2 1.9255 1.100 -1.181251 1.255628 0.025790 3 C 3 1.9255 1.100 0.317738 1.293743 0.058886 4 C 4 1.9255 1.100 0.974575 -0.039161 -0.339305 5 C 5 1.9255 1.100 0.226676 -1.216784 0.300801 6 C 6 1.9255 1.100 -1.244422 -1.260812 -0.122009 7 H 7 1.4430 1.100 -1.349708 -1.593565 -1.163991 8 H 8 1.4430 1.100 -1.827481 -1.969395 0.469471 9 H 9 1.4430 1.100 0.286314 -1.138908 1.391899 10 H 10 1.4430 1.100 0.704009 -2.159003 0.028243 11 H 11 1.4430 1.100 0.879321 -0.137063 -1.426700 12 C 12 1.9255 1.100 2.461349 -0.042125 0.013544 13 H 13 1.4430 1.100 2.938702 -0.961418 -0.331839 14 H 14 1.4430 1.100 2.978697 0.800761 -0.450523 15 H 15 1.4430 1.100 2.605927 0.028239 1.095299 16 H 16 1.4430 1.100 0.616474 2.099527 -0.617782 17 H 17 1.4430 1.100 0.640003 1.618178 1.054426 18 H 18 1.4430 1.100 -1.731939 2.190952 -0.004082 19 H 19 1.4430 1.100 -2.981415 0.140642 -0.188040 20 H 20 1.4430 1.100 -1.675796 0.693008 1.073557 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.46D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001045 -0.000380 0.000002 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 406. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 969 113. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 406. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1268 53. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.432498243 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000398298 0.000325986 -0.001075990 2 6 0.000231908 0.001150725 0.000805858 3 6 -0.000050108 -0.000033809 -0.000304889 4 6 0.000134590 -0.000046365 0.000070372 5 6 0.000009511 0.000013692 0.000010495 6 6 -0.000150081 0.000383064 0.000077104 7 1 0.000024773 0.000057701 -0.000074039 8 1 -0.000013902 -0.000115239 0.000045072 9 1 0.000119252 0.000021730 -0.000033889 10 1 -0.000019772 0.000095933 -0.000001537 11 1 0.000040212 0.000029139 -0.000011983 12 6 -0.000039374 -0.000021123 0.000037094 13 1 -0.000009107 0.000026171 0.000005194 14 1 -0.000019531 0.000021191 0.000003088 15 1 0.000000048 0.000009157 0.000001601 16 1 -0.000030095 0.000043418 0.000029825 17 1 -0.000095747 0.000045298 0.000080029 18 1 -0.000080835 -0.000251800 0.000022377 19 1 -0.000036741 0.000401242 -0.000041851 20 1 -0.000413299 -0.002156112 0.000356067 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156112 RMS 0.000387465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001340871 RMS 0.000174384 Search for a saddle point. Step number 21 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 16 17 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- 0.00037 0.00153 0.00237 0.00463 0.00835 Eigenvalues --- 0.01593 0.02684 0.02819 0.02904 0.03535 Eigenvalues --- 0.03707 0.03771 0.03982 0.04139 0.04348 Eigenvalues --- 0.04495 0.04525 0.05173 0.05434 0.06228 Eigenvalues --- 0.06923 0.07289 0.07708 0.08999 0.09990 Eigenvalues --- 0.10940 0.10956 0.11626 0.12201 0.12685 Eigenvalues --- 0.14577 0.14924 0.16053 0.19128 0.19964 Eigenvalues --- 0.24595 0.24866 0.25288 0.28931 0.29316 Eigenvalues --- 0.29815 0.32201 0.32364 0.32549 0.32708 Eigenvalues --- 0.33010 0.33244 0.33739 0.33849 0.33986 Eigenvalues --- 0.34196 0.35381 0.35468 0.40312 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D1 D5 1 0.46031 -0.38100 0.31855 -0.22977 0.21476 D6 D22 D20 D19 D17 1 0.20840 -0.20724 -0.18536 -0.18405 -0.16217 RFO step: Lambda0=3.829115359D-04 Lambda=-4.29119694D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00811770 RMS(Int)= 0.00006179 Iteration 2 RMS(Cart)= 0.00005381 RMS(Int)= 0.00001779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62468 0.00041 0.00000 0.00130 0.00134 2.62603 R2 2.81264 -0.00006 0.00000 -0.00455 -0.00455 2.80809 R3 2.05187 0.00007 0.00000 0.00026 0.00026 2.05213 R4 2.53124 0.00134 0.00000 0.03571 0.03567 2.56691 R5 2.83429 -0.00009 0.00000 0.00308 0.00310 2.83738 R6 2.05188 0.00008 0.00000 0.00011 0.00011 2.05199 R7 2.43396 0.00101 0.00000 -0.01712 -0.01712 2.41684 R8 2.90712 0.00008 0.00000 0.00004 0.00005 2.90717 R9 2.06699 0.00006 0.00000 -0.00033 -0.00033 2.06666 R10 2.07028 -0.00002 0.00000 -0.00055 -0.00055 2.06973 R11 2.90052 -0.00003 0.00000 -0.00002 -0.00003 2.90049 R12 2.07103 0.00002 0.00000 0.00025 0.00025 2.07128 R13 2.88764 -0.00002 0.00000 -0.00013 -0.00013 2.88751 R14 2.89371 0.00007 0.00000 0.00029 0.00028 2.89399 R15 2.07019 -0.00001 0.00000 -0.00027 -0.00027 2.06992 R16 2.06137 0.00000 0.00000 0.00000 0.00000 2.06138 R17 2.07658 0.00008 0.00000 0.00103 0.00103 2.07761 R18 2.06309 0.00003 0.00000 0.00050 0.00050 2.06359 R19 2.06340 0.00000 0.00000 0.00004 0.00004 2.06344 R20 2.06445 -0.00000 0.00000 -0.00003 -0.00003 2.06442 R21 2.06668 0.00001 0.00000 0.00001 0.00001 2.06669 A1 2.13586 0.00002 0.00000 0.00170 0.00167 2.13754 A2 2.06152 0.00001 0.00000 -0.00014 -0.00016 2.06137 A3 2.08557 -0.00003 0.00000 -0.00137 -0.00137 2.08420 A4 1.93583 0.00013 0.00000 0.00664 0.00659 1.94242 A5 1.78848 -0.00002 0.00000 -0.00004 -0.00002 1.78846 A6 2.14364 -0.00018 0.00000 -0.00216 -0.00224 2.14140 A7 2.05698 0.00012 0.00000 -0.00068 -0.00073 2.05624 A8 2.07784 0.00006 0.00000 0.00094 0.00089 2.07874 A9 1.95724 -0.00007 0.00000 0.00017 0.00016 1.95740 A10 1.77616 -0.00018 0.00000 -0.00197 -0.00197 1.77420 A11 1.98122 0.00015 0.00000 -0.00134 -0.00132 1.97989 A12 1.85254 -0.00003 0.00000 0.00134 0.00134 1.85389 A13 1.89818 -0.00012 0.00000 0.00143 0.00141 1.89960 A14 1.94072 -0.00009 0.00000 -0.00138 -0.00139 1.93933 A15 1.94572 0.00006 0.00000 -0.00120 -0.00120 1.94452 A16 1.83762 -0.00000 0.00000 0.00151 0.00151 1.83912 A17 1.92705 0.00003 0.00000 0.00042 0.00042 1.92747 A18 1.87246 -0.00002 0.00000 0.00016 0.00015 1.87261 A19 1.93621 -0.00001 0.00000 -0.00004 -0.00004 1.93617 A20 1.87853 -0.00005 0.00000 -0.00039 -0.00039 1.87813 A21 1.95661 0.00002 0.00000 -0.00033 -0.00032 1.95628 A22 1.88968 0.00002 0.00000 0.00019 0.00019 1.88986 A23 1.95522 -0.00006 0.00000 0.00107 0.00101 1.95623 A24 1.91165 0.00005 0.00000 0.00025 0.00027 1.91192 A25 1.92334 -0.00002 0.00000 -0.00038 -0.00037 1.92297 A26 1.90641 0.00001 0.00000 -0.00002 -0.00000 1.90641 A27 1.90346 0.00004 0.00000 -0.00086 -0.00084 1.90262 A28 1.86131 -0.00002 0.00000 -0.00012 -0.00013 1.86118 A29 1.97482 0.00006 0.00000 0.00388 0.00383 1.97865 A30 1.82137 0.00004 0.00000 -0.00357 -0.00356 1.81781 A31 1.91302 -0.00008 0.00000 -0.00033 -0.00033 1.91269 A32 1.94182 -0.00004 0.00000 0.00091 0.00092 1.94274 A33 1.96291 -0.00001 0.00000 0.00071 0.00072 1.96363 A34 1.84006 0.00003 0.00000 -0.00232 -0.00233 1.83773 A35 1.93259 -0.00001 0.00000 0.00017 0.00017 1.93276 A36 1.94033 -0.00001 0.00000 -0.00021 -0.00021 1.94012 A37 1.93575 -0.00000 0.00000 -0.00007 -0.00007 1.93568 A38 1.88408 0.00001 0.00000 0.00003 0.00003 1.88411 A39 1.88520 0.00000 0.00000 -0.00002 -0.00002 1.88518 A40 1.88381 0.00001 0.00000 0.00011 0.00011 1.88392 D1 0.05976 -0.00004 0.00000 0.01307 0.01306 0.07282 D2 3.09592 -0.00009 0.00000 -0.00790 -0.00790 3.08802 D3 -3.05852 0.00020 0.00000 0.00386 0.00385 -3.05467 D4 -0.02236 0.00015 0.00000 -0.01711 -0.01711 -0.03947 D5 0.22525 0.00012 0.00000 -0.02094 -0.02094 0.20430 D6 -1.88826 0.00011 0.00000 -0.02187 -0.02186 -1.91012 D7 2.43143 0.00009 0.00000 -0.01732 -0.01732 2.41411 D8 -2.93997 -0.00013 0.00000 -0.01159 -0.01160 -2.95157 D9 1.22971 -0.00014 0.00000 -0.01252 -0.01252 1.21719 D10 -0.73378 -0.00015 0.00000 -0.00797 -0.00798 -0.74176 D11 -0.86647 -0.00006 0.00000 -0.00699 -0.00700 -0.87348 D12 -2.97998 -0.00007 0.00000 -0.00792 -0.00793 -2.98790 D13 1.33972 -0.00009 0.00000 -0.00337 -0.00339 1.33633 D14 0.20885 -0.00006 0.00000 0.00132 0.00130 0.21016 D15 2.34584 -0.00010 0.00000 -0.00030 -0.00032 2.34552 D16 -1.96789 -0.00017 0.00000 0.00274 0.00273 -1.96516 D17 -2.82611 -0.00002 0.00000 0.02262 0.02262 -2.80348 D18 -0.68912 -0.00005 0.00000 0.02100 0.02100 -0.66812 D19 1.28033 -0.00012 0.00000 0.02405 0.02405 1.30438 D20 1.38805 0.00023 0.00000 0.02447 0.02451 1.41256 D21 -2.75815 0.00020 0.00000 0.02285 0.02289 -2.73527 D22 -0.78870 0.00013 0.00000 0.02589 0.02593 -0.76277 D23 -0.73686 0.00006 0.00000 -0.00623 -0.00621 -0.74307 D24 1.30549 0.00001 0.00000 -0.00637 -0.00637 1.29912 D25 -2.91694 0.00001 0.00000 -0.00608 -0.00607 -2.92302 D26 -2.82427 0.00005 0.00000 -0.00604 -0.00603 -2.83031 D27 -0.78193 -0.00000 0.00000 -0.00619 -0.00619 -0.78812 D28 1.27883 0.00000 0.00000 -0.00589 -0.00589 1.27293 D29 1.41405 0.00007 0.00000 -0.00627 -0.00626 1.40778 D30 -2.82679 0.00002 0.00000 -0.00642 -0.00642 -2.83321 D31 -0.76604 0.00002 0.00000 -0.00613 -0.00612 -0.77216 D32 1.03359 -0.00007 0.00000 -0.00281 -0.00281 1.03078 D33 -1.08459 -0.00008 0.00000 -0.00366 -0.00366 -1.08826 D34 -3.12702 -0.00007 0.00000 -0.00344 -0.00345 -3.13048 D35 -1.00499 -0.00004 0.00000 -0.00300 -0.00300 -1.00799 D36 -3.12318 -0.00005 0.00000 -0.00386 -0.00385 -3.12703 D37 1.11758 -0.00004 0.00000 -0.00364 -0.00364 1.11394 D38 -3.08118 -0.00004 0.00000 -0.00279 -0.00279 -3.08396 D39 1.08382 -0.00005 0.00000 -0.00364 -0.00364 1.08018 D40 -0.95861 -0.00005 0.00000 -0.00342 -0.00343 -0.96204 D41 -3.07395 0.00002 0.00000 -0.00233 -0.00233 -3.07628 D42 -0.97961 0.00002 0.00000 -0.00232 -0.00232 -0.98193 D43 1.11650 0.00002 0.00000 -0.00237 -0.00237 1.11413 D44 1.04593 -0.00003 0.00000 -0.00261 -0.00261 1.04331 D45 3.14027 -0.00003 0.00000 -0.00260 -0.00260 3.13767 D46 -1.04681 -0.00003 0.00000 -0.00265 -0.00265 -1.04946 D47 -1.02368 0.00000 0.00000 -0.00206 -0.00206 -1.02573 D48 1.07067 0.00000 0.00000 -0.00204 -0.00204 1.06862 D49 -3.11641 0.00001 0.00000 -0.00210 -0.00210 -3.11851 D50 -0.76963 -0.00007 0.00000 0.01556 0.01556 -0.75407 D51 1.27432 -0.00001 0.00000 0.01418 0.01418 1.28850 D52 -2.94905 -0.00000 0.00000 0.01232 0.01232 -2.93673 D53 1.35158 -0.00004 0.00000 0.01657 0.01656 1.36814 D54 -2.88766 0.00002 0.00000 0.01519 0.01518 -2.87248 D55 -0.82785 0.00003 0.00000 0.01333 0.01333 -0.81452 D56 -2.90357 -0.00003 0.00000 0.01593 0.01594 -2.88763 D57 -0.85962 0.00003 0.00000 0.01456 0.01456 -0.84507 D58 1.20019 0.00003 0.00000 0.01270 0.01270 1.21290 Item Value Threshold Converged? Maximum Force 0.001341 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.033456 0.001800 NO RMS Displacement 0.008125 0.001200 NO Predicted change in Energy=-1.605554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014039 -0.029734 -0.010564 2 6 0 0.013216 -0.074706 1.378342 3 6 0 1.274108 -0.025867 2.192101 4 6 0 2.515469 0.369717 1.374033 5 6 0 2.515170 -0.349379 0.018034 6 6 0 1.268052 -0.020624 -0.807741 7 1 0 1.317982 0.997903 -1.218653 8 1 0 1.155813 -0.675627 -1.674258 9 1 0 2.567377 -1.431840 0.177268 10 1 0 3.402577 -0.074649 -0.553762 11 1 0 2.447436 1.446074 1.178573 12 6 0 3.796625 0.106046 2.163914 13 1 0 4.671397 0.448713 1.607446 14 1 0 3.782563 0.627633 3.123695 15 1 0 3.919541 -0.962303 2.362864 16 1 0 1.089579 0.689185 2.998748 17 1 0 1.413079 -0.992811 2.687362 18 1 0 -0.945350 -0.026929 1.886258 19 1 0 -0.943164 0.013086 -0.521631 20 1 0 -0.095795 -1.167618 0.723103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389635 0.000000 3 C 2.537622 1.501479 0.000000 4 C 2.886836 2.541417 1.538408 0.000000 5 C 2.521636 2.861060 2.524176 1.534872 0.000000 6 C 1.485975 2.521210 2.999853 2.543335 1.531433 7 H 2.053237 3.097950 3.561359 2.924143 2.185823 8 H 2.118656 3.314363 3.922361 3.497640 2.195026 9 H 2.919026 3.131793 2.776483 2.163457 1.095355 10 H 3.432094 3.901384 3.474554 2.168136 1.090833 11 H 3.084392 2.877170 2.137884 1.096074 2.138947 12 C 4.365174 3.868330 2.526121 1.528003 2.540539 13 H 4.953569 4.693091 3.479744 2.169965 2.795084 14 H 4.945450 4.212779 2.754501 2.175630 3.493704 15 H 4.664310 4.125104 2.811474 2.173357 2.801100 16 H 3.275605 2.089928 1.093631 2.185160 3.463464 17 H 3.188046 2.125103 1.095252 2.190110 2.958703 18 H 2.125646 1.085868 2.240432 3.520933 3.945812 19 H 1.085939 2.128913 3.504591 3.960161 3.518906 20 H 1.358348 1.278936 2.310451 3.099324 2.825558 6 7 8 9 10 6 C 0.000000 7 H 1.099426 0.000000 8 H 1.092006 1.742004 0.000000 9 H 2.156390 3.068100 2.447962 0.000000 10 H 2.150260 2.436798 2.581595 1.753263 0.000000 11 H 2.736347 2.687604 3.782665 3.049490 2.495171 12 C 3.903903 4.287288 4.724030 2.796946 2.752033 13 H 4.199543 4.419710 4.938932 3.163667 2.560201 14 H 4.711602 5.006720 5.623046 3.794672 3.763147 15 H 4.239091 4.841258 4.900890 2.612593 3.092230 16 H 3.876215 4.234849 4.868683 3.826667 4.307404 17 H 3.630692 4.385082 4.380698 2.797449 3.912289 18 H 3.486663 3.976610 4.184850 4.151345 4.986024 19 H 2.229905 2.562906 2.491702 3.860074 4.346746 20 H 2.349289 3.233986 2.748802 2.731342 3.881181 11 12 13 14 15 11 H 0.000000 12 C 2.141701 0.000000 13 H 2.474806 1.091927 0.000000 14 H 2.497180 1.092442 1.766650 0.000000 15 H 3.061033 1.093645 1.768308 1.767915 0.000000 16 H 2.393678 2.892248 3.850061 2.696584 3.337731 17 H 3.048688 2.676336 3.723016 2.903563 2.527564 18 H 3.765840 4.751957 5.643741 4.930807 4.976870 19 H 4.054667 5.448522 6.020468 5.999881 5.737386 20 H 3.675168 4.341553 5.110842 4.901778 4.342107 16 17 18 19 20 16 H 0.000000 17 H 1.740898 0.000000 18 H 2.427218 2.671494 0.000000 19 H 4.120949 4.106257 2.408223 0.000000 20 H 3.167236 2.483057 1.837347 1.913494 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.900763 0.072218 -0.099215 2 6 0 -1.182947 1.255426 0.026657 3 6 0 0.317565 1.293561 0.064686 4 6 0 0.973982 -0.037902 -0.339076 5 6 0 0.228755 -1.218116 0.299332 6 6 0 -1.244734 -1.261002 -0.115736 7 1 0 -1.357450 -1.603216 -1.154448 8 1 0 -1.827642 -1.963332 0.483787 9 1 0 0.294263 -1.145897 1.390339 10 1 0 0.704302 -2.159107 0.019498 11 1 0 0.875822 -0.132962 -1.426599 12 6 0 2.461570 -0.041182 0.010016 13 1 0 2.938172 -0.960237 -0.337106 14 1 0 2.977591 0.802042 -0.454877 15 1 0 2.608800 0.028509 1.091463 16 1 0 0.619738 2.101580 -0.607494 17 1 0 0.638101 1.610943 1.062735 18 1 0 -1.733964 2.189874 -0.021253 19 1 0 -2.979928 0.136927 -0.201581 20 1 0 -1.678368 0.716862 1.075555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3903670 2.2568964 1.6103228 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.3912440432 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.900763 0.072218 -0.099215 2 C 2 1.9255 1.100 -1.182947 1.255426 0.026657 3 C 3 1.9255 1.100 0.317565 1.293561 0.064686 4 C 4 1.9255 1.100 0.973982 -0.037902 -0.339076 5 C 5 1.9255 1.100 0.228755 -1.218116 0.299332 6 C 6 1.9255 1.100 -1.244734 -1.261002 -0.115736 7 H 7 1.4430 1.100 -1.357450 -1.603216 -1.154448 8 H 8 1.4430 1.100 -1.827642 -1.963332 0.483787 9 H 9 1.4430 1.100 0.294263 -1.145897 1.390339 10 H 10 1.4430 1.100 0.704302 -2.159107 0.019498 11 H 11 1.4430 1.100 0.875822 -0.132962 -1.426599 12 C 12 1.9255 1.100 2.461570 -0.041182 0.010016 13 H 13 1.4430 1.100 2.938172 -0.960237 -0.337106 14 H 14 1.4430 1.100 2.977591 0.802042 -0.454877 15 H 15 1.4430 1.100 2.608800 0.028509 1.091463 16 H 16 1.4430 1.100 0.619738 2.101580 -0.607494 17 H 17 1.4430 1.100 0.638101 1.610943 1.062735 18 H 18 1.4430 1.100 -1.733964 2.189874 -0.021253 19 H 19 1.4430 1.100 -2.979928 0.136927 -0.201581 20 H 20 1.4430 1.100 -1.678368 0.716862 1.075555 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.32D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000153 -0.000186 -0.000132 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 403. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1383 251. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1400 1280. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.432527030 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000114578 0.000215200 -0.000577255 2 6 0.000093966 0.000509015 0.000177198 3 6 -0.000047090 -0.000000680 -0.000165886 4 6 -0.000006354 -0.000042635 -0.000020805 5 6 -0.000020670 -0.000008554 -0.000009804 6 6 0.000019889 0.000260496 0.000040132 7 1 -0.000002702 0.000032740 -0.000019569 8 1 0.000017225 -0.000017061 -0.000000813 9 1 0.000063638 0.000015327 -0.000002788 10 1 -0.000008056 0.000043931 -0.000013092 11 1 0.000030587 0.000015102 0.000035775 12 6 -0.000013319 -0.000011917 0.000014246 13 1 -0.000007956 0.000033371 0.000015049 14 1 -0.000012479 0.000010654 0.000012221 15 1 0.000008546 0.000017187 -0.000002194 16 1 -0.000008011 0.000011080 -0.000003259 17 1 -0.000061349 0.000010380 0.000093524 18 1 -0.000028217 -0.000211964 0.000030424 19 1 0.000002008 0.000230266 -0.000025147 20 1 -0.000134233 -0.001111939 0.000422045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111939 RMS 0.000198067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806045 RMS 0.000095057 Search for a saddle point. Step number 22 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 16 17 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00157 0.00204 0.00317 0.00451 0.00833 Eigenvalues --- 0.01580 0.02681 0.02815 0.02907 0.03527 Eigenvalues --- 0.03706 0.03771 0.03984 0.04138 0.04348 Eigenvalues --- 0.04495 0.04525 0.05113 0.05420 0.06226 Eigenvalues --- 0.06922 0.07289 0.07707 0.08978 0.09977 Eigenvalues --- 0.10869 0.10954 0.11555 0.12189 0.12207 Eigenvalues --- 0.14563 0.14906 0.16042 0.19117 0.19961 Eigenvalues --- 0.24590 0.24865 0.25286 0.28930 0.29306 Eigenvalues --- 0.29814 0.32200 0.32364 0.32549 0.32708 Eigenvalues --- 0.33010 0.33244 0.33739 0.33848 0.33986 Eigenvalues --- 0.34196 0.35380 0.35468 0.40280 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D1 D22 1 0.44511 -0.43356 0.30411 -0.23127 -0.21058 D5 D6 D20 D19 D13 1 0.20389 0.20070 -0.19469 -0.17127 -0.16253 RFO step: Lambda0=1.915976071D-05 Lambda=-1.38899326D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00814169 RMS(Int)= 0.00010163 Iteration 2 RMS(Cart)= 0.00007221 RMS(Int)= 0.00004945 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62603 0.00012 0.00000 0.00010 0.00027 2.62630 R2 2.80809 0.00002 0.00000 0.00544 0.00546 2.81354 R3 2.05213 0.00002 0.00000 0.00003 0.00003 2.05216 R4 2.56691 0.00081 0.00000 -0.03822 -0.03830 2.52861 R5 2.83738 -0.00007 0.00000 -0.00640 -0.00640 2.83098 R6 2.05199 0.00003 0.00000 0.00023 0.00023 2.05223 R7 2.41684 0.00041 0.00000 0.05207 0.05198 2.46882 R8 2.90717 0.00004 0.00000 0.00015 0.00014 2.90731 R9 2.06666 0.00002 0.00000 0.00093 0.00093 2.06759 R10 2.06973 0.00001 0.00000 0.00095 0.00095 2.07068 R11 2.90049 -0.00003 0.00000 0.00003 0.00002 2.90051 R12 2.07128 0.00000 0.00000 -0.00015 -0.00015 2.07113 R13 2.88751 0.00001 0.00000 -0.00000 -0.00000 2.88750 R14 2.89399 -0.00001 0.00000 0.00014 0.00014 2.89413 R15 2.06992 0.00000 0.00000 0.00015 0.00015 2.07007 R16 2.06138 0.00000 0.00000 0.00007 0.00007 2.06145 R17 2.07761 0.00003 0.00000 -0.00116 -0.00116 2.07646 R18 2.06359 0.00001 0.00000 -0.00029 -0.00029 2.06330 R19 2.06344 0.00000 0.00000 -0.00002 -0.00002 2.06342 R20 2.06442 0.00000 0.00000 -0.00001 -0.00001 2.06441 R21 2.06669 -0.00000 0.00000 -0.00001 -0.00001 2.06668 A1 2.13754 0.00004 0.00000 -0.00163 -0.00179 2.13575 A2 2.06137 -0.00002 0.00000 0.00018 0.00003 2.06140 A3 2.08420 -0.00003 0.00000 0.00105 0.00091 2.08511 A4 1.94242 0.00005 0.00000 -0.00153 -0.00160 1.94082 A5 1.78846 0.00005 0.00000 -0.00089 -0.00087 1.78759 A6 2.14140 -0.00010 0.00000 0.00180 0.00171 2.14311 A7 2.05624 0.00008 0.00000 0.00130 0.00116 2.05740 A8 2.07874 0.00001 0.00000 -0.00008 -0.00018 2.07855 A9 1.95740 -0.00013 0.00000 0.00630 0.00614 1.96354 A10 1.77420 -0.00007 0.00000 -0.00229 -0.00222 1.77197 A11 1.97989 0.00007 0.00000 0.00254 0.00256 1.98245 A12 1.85389 0.00001 0.00000 -0.00168 -0.00168 1.85221 A13 1.89960 -0.00007 0.00000 -0.00217 -0.00220 1.89739 A14 1.93933 -0.00005 0.00000 0.00240 0.00238 1.94171 A15 1.94452 0.00005 0.00000 0.00204 0.00206 1.94658 A16 1.83912 -0.00001 0.00000 -0.00381 -0.00381 1.83531 A17 1.92747 0.00004 0.00000 0.00002 0.00004 1.92752 A18 1.87261 -0.00001 0.00000 -0.00063 -0.00063 1.87198 A19 1.93617 -0.00001 0.00000 -0.00020 -0.00021 1.93596 A20 1.87813 -0.00002 0.00000 0.00027 0.00025 1.87839 A21 1.95628 -0.00000 0.00000 0.00076 0.00076 1.95705 A22 1.88986 0.00000 0.00000 -0.00027 -0.00027 1.88960 A23 1.95623 -0.00004 0.00000 0.00012 0.00006 1.95629 A24 1.91192 0.00002 0.00000 -0.00005 -0.00001 1.91191 A25 1.92297 0.00000 0.00000 -0.00090 -0.00091 1.92206 A26 1.90641 0.00002 0.00000 0.00066 0.00068 1.90708 A27 1.90262 0.00001 0.00000 0.00015 0.00018 1.90280 A28 1.86118 -0.00001 0.00000 0.00003 0.00002 1.86120 A29 1.97865 0.00000 0.00000 -0.00248 -0.00247 1.97617 A30 1.81781 0.00002 0.00000 0.00458 0.00460 1.82241 A31 1.91269 -0.00002 0.00000 -0.00058 -0.00062 1.91208 A32 1.94274 0.00001 0.00000 -0.00081 -0.00083 1.94191 A33 1.96363 -0.00002 0.00000 -0.00237 -0.00235 1.96128 A34 1.83773 0.00000 0.00000 0.00252 0.00252 1.84024 A35 1.93276 -0.00000 0.00000 -0.00038 -0.00038 1.93239 A36 1.94012 0.00000 0.00000 0.00008 0.00008 1.94020 A37 1.93568 0.00000 0.00000 0.00025 0.00025 1.93593 A38 1.88411 -0.00000 0.00000 -0.00003 -0.00003 1.88408 A39 1.88518 -0.00000 0.00000 -0.00004 -0.00004 1.88514 A40 1.88392 0.00000 0.00000 0.00012 0.00012 1.88404 D1 0.07282 -0.00001 0.00000 -0.02520 -0.02520 0.04763 D2 3.08802 -0.00004 0.00000 0.00272 0.00272 3.09075 D3 -3.05467 0.00011 0.00000 0.00745 0.00746 -3.04721 D4 -0.03947 0.00008 0.00000 0.03537 0.03538 -0.00409 D5 0.20430 0.00007 0.00000 0.02427 0.02430 0.22860 D6 -1.91012 0.00004 0.00000 0.02362 0.02367 -1.88645 D7 2.41411 0.00004 0.00000 0.01876 0.01880 2.43291 D8 -2.95157 -0.00005 0.00000 -0.00880 -0.00879 -2.96036 D9 1.21719 -0.00008 0.00000 -0.00944 -0.00942 1.20777 D10 -0.74176 -0.00009 0.00000 -0.01431 -0.01429 -0.75605 D11 -0.87348 0.00005 0.00000 -0.01055 -0.01068 -0.88415 D12 -2.98790 0.00002 0.00000 -0.01120 -0.01131 -2.99921 D13 1.33633 0.00001 0.00000 -0.01606 -0.01617 1.32016 D14 0.21016 -0.00007 0.00000 0.01059 0.01056 0.22072 D15 2.34552 -0.00008 0.00000 0.01400 0.01396 2.35947 D16 -1.96516 -0.00013 0.00000 0.00777 0.00774 -1.95743 D17 -2.80348 -0.00004 0.00000 -0.01777 -0.01778 -2.82126 D18 -0.66812 -0.00006 0.00000 -0.01436 -0.01438 -0.68251 D19 1.30438 -0.00010 0.00000 -0.02059 -0.02060 1.28378 D20 1.41256 0.00016 0.00000 -0.01993 -0.01983 1.39272 D21 -2.73527 0.00014 0.00000 -0.01653 -0.01644 -2.75171 D22 -0.76277 0.00010 0.00000 -0.02275 -0.02266 -0.78542 D23 -0.74307 0.00005 0.00000 0.00245 0.00248 -0.74059 D24 1.29912 0.00004 0.00000 0.00242 0.00244 1.30156 D25 -2.92302 0.00003 0.00000 0.00160 0.00162 -2.92140 D26 -2.83031 0.00003 0.00000 0.00114 0.00116 -2.82915 D27 -0.78812 0.00001 0.00000 0.00112 0.00112 -0.78700 D28 1.27293 0.00001 0.00000 0.00030 0.00030 1.27323 D29 1.40778 0.00004 0.00000 0.00306 0.00309 1.41087 D30 -2.83321 0.00003 0.00000 0.00304 0.00305 -2.83016 D31 -0.77216 0.00002 0.00000 0.00222 0.00222 -0.76994 D32 1.03078 -0.00002 0.00000 -0.00213 -0.00213 1.02865 D33 -1.08826 -0.00003 0.00000 -0.00301 -0.00302 -1.09127 D34 -3.13048 -0.00003 0.00000 -0.00249 -0.00251 -3.13298 D35 -1.00799 -0.00001 0.00000 -0.00155 -0.00154 -1.00953 D36 -3.12703 -0.00003 0.00000 -0.00243 -0.00243 -3.12946 D37 1.11394 -0.00003 0.00000 -0.00191 -0.00192 1.11202 D38 -3.08396 -0.00000 0.00000 -0.00183 -0.00182 -3.08578 D39 1.08018 -0.00002 0.00000 -0.00271 -0.00271 1.07748 D40 -0.96204 -0.00002 0.00000 -0.00219 -0.00220 -0.96423 D41 -3.07628 0.00002 0.00000 -0.01245 -0.01244 -3.08872 D42 -0.98193 0.00002 0.00000 -0.01269 -0.01268 -0.99460 D43 1.11413 0.00002 0.00000 -0.01232 -0.01230 1.10183 D44 1.04331 -0.00002 0.00000 -0.01288 -0.01290 1.03042 D45 3.13767 -0.00002 0.00000 -0.01312 -0.01313 3.12453 D46 -1.04946 -0.00002 0.00000 -0.01275 -0.01276 -1.06222 D47 -1.02573 0.00000 0.00000 -0.01349 -0.01349 -1.03922 D48 1.06862 0.00000 0.00000 -0.01373 -0.01373 1.05489 D49 -3.11851 0.00000 0.00000 -0.01336 -0.01336 -3.13186 D50 -0.75407 -0.00005 0.00000 -0.01078 -0.01083 -0.76490 D51 1.28850 -0.00001 0.00000 -0.00713 -0.00716 1.28133 D52 -2.93673 -0.00001 0.00000 -0.00605 -0.00609 -2.94281 D53 1.36814 -0.00003 0.00000 -0.01032 -0.01034 1.35780 D54 -2.87248 0.00000 0.00000 -0.00667 -0.00668 -2.87916 D55 -0.81452 0.00000 0.00000 -0.00558 -0.00560 -0.82012 D56 -2.88763 -0.00003 0.00000 -0.00983 -0.00984 -2.89747 D57 -0.84507 0.00001 0.00000 -0.00618 -0.00617 -0.85124 D58 1.21290 0.00001 0.00000 -0.00509 -0.00510 1.20780 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.054327 0.001800 NO RMS Displacement 0.008151 0.001200 NO Predicted change in Energy= 2.743757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011620 -0.040959 -0.007507 2 6 0 0.014754 -0.069782 1.381968 3 6 0 1.274220 -0.020511 2.191657 4 6 0 2.517004 0.371019 1.373661 5 6 0 2.514730 -0.348357 0.017801 6 6 0 1.267321 -0.018273 -0.807139 7 1 0 1.315646 1.002221 -1.211676 8 1 0 1.159087 -0.670543 -1.676028 9 1 0 2.566652 -1.430886 0.177217 10 1 0 3.402150 -0.073943 -0.554199 11 1 0 2.451752 1.447481 1.178272 12 6 0 3.796971 0.104549 2.164524 13 1 0 4.673692 0.432952 1.602568 14 1 0 3.789445 0.637241 3.118256 15 1 0 3.910705 -0.962523 2.375408 16 1 0 1.088954 0.694893 2.998488 17 1 0 1.409279 -0.986588 2.690790 18 1 0 -0.943019 -0.036230 1.892776 19 1 0 -0.946558 0.009730 -0.516060 20 1 0 -0.094692 -1.175223 0.694354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389777 0.000000 3 C 2.535922 1.498092 0.000000 4 C 2.890380 2.540793 1.538481 0.000000 5 C 2.522042 2.861545 2.524282 1.534882 0.000000 6 C 1.488863 2.522651 2.998805 2.543451 1.531506 7 H 2.058818 3.093299 3.553923 2.919870 2.184828 8 H 2.120618 3.319902 3.923619 3.497054 2.193314 9 H 2.914483 3.133084 2.778040 2.163517 1.095436 10 H 3.434480 3.901694 3.474286 2.167514 1.090871 11 H 3.094474 2.877941 2.137412 1.095995 2.139087 12 C 4.366666 3.866259 2.525994 1.528002 2.541198 13 H 4.954982 4.691174 3.479808 2.169686 2.789811 14 H 4.949981 4.214603 2.759997 2.175683 3.494156 15 H 4.661590 4.118537 2.805744 2.173530 2.807892 16 H 3.276909 2.086090 1.094122 2.187300 3.464925 17 H 3.182526 2.120908 1.095755 2.192026 2.962133 18 H 2.126601 1.085992 2.237348 3.522369 3.945755 19 H 1.085957 2.129074 3.502072 3.962049 3.520476 20 H 1.338083 1.306442 2.334352 3.110189 2.819666 6 7 8 9 10 6 C 0.000000 7 H 1.098814 0.000000 8 H 1.091851 1.743064 0.000000 9 H 2.157010 3.068232 2.448239 0.000000 10 H 2.150481 2.438012 2.577937 1.753374 0.000000 11 H 2.737365 2.683439 3.782068 3.049641 2.493881 12 C 3.904484 4.285034 4.723245 2.796540 2.753035 13 H 4.196862 4.418201 4.931464 3.153591 2.554487 14 H 4.711639 5.000120 5.622654 3.797642 3.760679 15 H 4.243547 4.843730 4.906198 2.618757 3.103353 16 H 3.875980 4.227448 4.870363 3.829112 4.308546 17 H 3.632258 4.381024 4.385382 2.802671 3.915917 18 H 3.489336 3.977131 4.190174 4.148011 4.986943 19 H 2.233108 2.566415 2.498407 3.859877 4.349680 20 H 2.334116 3.219203 2.728621 2.723150 3.872932 11 12 13 14 15 11 H 0.000000 12 C 2.141443 0.000000 13 H 2.479176 1.091917 0.000000 14 H 2.491877 1.092439 1.766618 0.000000 15 H 3.061013 1.093641 1.768271 1.767985 0.000000 16 H 2.395160 2.894366 3.855846 2.703760 3.331296 17 H 3.049452 2.677426 3.722326 2.912857 2.521344 18 H 3.773113 4.749860 5.643739 4.934732 4.964835 19 H 4.060345 5.449367 6.021205 6.002646 5.735753 20 H 3.687429 4.352500 5.113567 4.924109 4.349067 16 17 18 19 20 16 H 0.000000 17 H 1.739156 0.000000 18 H 2.426119 2.659570 0.000000 19 H 4.118836 4.102013 2.409277 0.000000 20 H 3.194900 2.506645 1.858273 1.896021 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.902152 0.074468 -0.089555 2 6 0 -1.180347 1.256829 0.022254 3 6 0 0.316809 1.292835 0.061087 4 6 0 0.975194 -0.038773 -0.339256 5 6 0 0.228197 -1.218793 0.297462 6 6 0 -1.244599 -1.260967 -0.120393 7 1 0 -1.354092 -1.595850 -1.161189 8 1 0 -1.825466 -1.968151 0.475109 9 1 0 0.292442 -1.147335 1.388675 10 1 0 0.704298 -2.159500 0.017466 11 1 0 0.880567 -0.134175 -1.426983 12 6 0 2.461771 -0.040425 0.014121 13 1 0 2.937086 -0.965125 -0.319479 14 1 0 2.980983 0.795296 -0.460655 15 1 0 2.606334 0.043256 1.094931 16 1 0 0.618800 2.102202 -0.610350 17 1 0 0.634947 1.614726 1.059013 18 1 0 -1.730351 2.192658 -0.010881 19 1 0 -2.980313 0.141756 -0.200657 20 1 0 -1.694473 0.689198 1.080677 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3897759 2.2565823 1.6099121 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.3508759434 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.902152 0.074468 -0.089555 2 C 2 1.9255 1.100 -1.180347 1.256829 0.022254 3 C 3 1.9255 1.100 0.316809 1.292835 0.061087 4 C 4 1.9255 1.100 0.975194 -0.038773 -0.339256 5 C 5 1.9255 1.100 0.228197 -1.218793 0.297462 6 C 6 1.9255 1.100 -1.244599 -1.260967 -0.120393 7 H 7 1.4430 1.100 -1.354092 -1.595850 -1.161189 8 H 8 1.4430 1.100 -1.825466 -1.968151 0.475109 9 H 9 1.4430 1.100 0.292442 -1.147335 1.388675 10 H 10 1.4430 1.100 0.704298 -2.159500 0.017466 11 H 11 1.4430 1.100 0.880567 -0.134175 -1.426983 12 C 12 1.9255 1.100 2.461771 -0.040425 0.014121 13 H 13 1.4430 1.100 2.937086 -0.965125 -0.319479 14 H 14 1.4430 1.100 2.980983 0.795296 -0.460655 15 H 15 1.4430 1.100 2.606334 0.043256 1.094931 16 H 16 1.4430 1.100 0.618800 2.102202 -0.610350 17 H 17 1.4430 1.100 0.634947 1.614726 1.059013 18 H 18 1.4430 1.100 -1.730351 2.192658 -0.010881 19 H 19 1.4430 1.100 -2.980313 0.141756 -0.200657 20 H 20 1.4430 1.100 -1.694473 0.689198 1.080677 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.47D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000242 0.000278 0.000004 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5863212. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 401. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1335 284. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1343 236. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.432504327 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000154256 -0.000322306 0.000325808 2 6 -0.000154995 -0.000216690 -0.000732336 3 6 0.000019572 -0.000252393 0.000077364 4 6 -0.000053830 -0.000002979 -0.000022329 5 6 -0.000034948 -0.000068222 0.000017394 6 6 0.000046499 0.000142681 -0.000107990 7 1 -0.000001761 -0.000033117 0.000026332 8 1 0.000044248 -0.000037879 0.000041261 9 1 0.000063160 0.000018175 -0.000003204 10 1 -0.000008256 0.000035471 -0.000008711 11 1 0.000052830 0.000000677 -0.000021937 12 6 -0.000024131 -0.000019193 0.000020581 13 1 -0.000011675 0.000074772 0.000035185 14 1 -0.000033805 -0.000034793 0.000035109 15 1 0.000031371 0.000007450 -0.000045763 16 1 -0.000024321 0.000023590 -0.000095081 17 1 -0.000004176 0.000049033 0.000054353 18 1 0.000012383 -0.000326077 -0.000035316 19 1 0.000048490 -0.000012672 0.000025946 20 1 0.000187600 0.000974473 0.000413335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974473 RMS 0.000194423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757397 RMS 0.000091723 Search for a saddle point. Step number 23 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 16 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00051 0.00097 0.00298 0.00420 0.00832 Eigenvalues --- 0.01673 0.02695 0.02823 0.02963 0.03547 Eigenvalues --- 0.03712 0.03783 0.03993 0.04140 0.04348 Eigenvalues --- 0.04496 0.04525 0.05165 0.05430 0.06227 Eigenvalues --- 0.06925 0.07290 0.07709 0.09000 0.09997 Eigenvalues --- 0.10937 0.10964 0.11638 0.12201 0.12999 Eigenvalues --- 0.14571 0.14920 0.16039 0.19129 0.19964 Eigenvalues --- 0.24592 0.24865 0.25285 0.28932 0.29320 Eigenvalues --- 0.29821 0.32200 0.32364 0.32549 0.32709 Eigenvalues --- 0.33010 0.33244 0.33739 0.33849 0.33987 Eigenvalues --- 0.34196 0.35381 0.35468 0.40352 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D22 D19 1 -0.40186 0.35577 0.27560 -0.25379 -0.23893 D20 D6 D5 D17 D21 1 -0.22770 0.22512 0.22463 -0.21284 -0.20731 RFO step: Lambda0=2.163582714D-05 Lambda=-2.96464051D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01889633 RMS(Int)= 0.00026580 Iteration 2 RMS(Cart)= 0.00026148 RMS(Int)= 0.00007963 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62630 -0.00028 0.00000 -0.00106 -0.00080 2.62550 R2 2.81354 0.00007 0.00000 0.00848 0.00846 2.82201 R3 2.05216 -0.00005 0.00000 -0.00027 -0.00027 2.05189 R4 2.52861 -0.00035 0.00000 -0.06657 -0.06672 2.46190 R5 2.83098 0.00002 0.00000 -0.00788 -0.00783 2.82316 R6 2.05223 -0.00004 0.00000 0.00007 0.00007 2.05230 R7 2.46882 -0.00076 0.00000 0.04818 0.04809 2.51691 R8 2.90731 0.00002 0.00000 0.00055 0.00057 2.90788 R9 2.06759 -0.00004 0.00000 0.00118 0.00118 2.06877 R10 2.07068 -0.00003 0.00000 0.00092 0.00092 2.07160 R11 2.90051 -0.00004 0.00000 0.00019 0.00016 2.90067 R12 2.07113 -0.00000 0.00000 -0.00046 -0.00046 2.07067 R13 2.88750 0.00000 0.00000 0.00017 0.00017 2.88767 R14 2.89413 -0.00001 0.00000 0.00014 0.00009 2.89421 R15 2.07007 -0.00000 0.00000 0.00037 0.00037 2.07045 R16 2.06145 -0.00000 0.00000 0.00009 0.00009 2.06154 R17 2.07646 -0.00004 0.00000 -0.00193 -0.00193 2.07453 R18 2.06330 -0.00001 0.00000 -0.00086 -0.00086 2.06244 R19 2.06342 0.00000 0.00000 -0.00012 -0.00012 2.06331 R20 2.06441 -0.00000 0.00000 0.00008 0.00008 2.06449 R21 2.06668 0.00000 0.00000 0.00001 0.00001 2.06670 A1 2.13575 0.00008 0.00000 -0.00344 -0.00363 2.13211 A2 2.06140 -0.00007 0.00000 -0.00011 -0.00017 2.06122 A3 2.08511 -0.00001 0.00000 0.00249 0.00244 2.08755 A4 1.94082 0.00006 0.00000 -0.00955 -0.00974 1.93108 A5 1.78759 0.00007 0.00000 -0.00202 -0.00199 1.78560 A6 2.14311 0.00000 0.00000 0.00391 0.00358 2.14669 A7 2.05740 -0.00000 0.00000 0.00129 0.00103 2.05843 A8 2.07855 0.00001 0.00000 -0.00155 -0.00177 2.07678 A9 1.96354 -0.00009 0.00000 0.00358 0.00343 1.96697 A10 1.77197 -0.00005 0.00000 -0.00056 -0.00048 1.77150 A11 1.98245 -0.00002 0.00000 0.00496 0.00500 1.98745 A12 1.85221 -0.00002 0.00000 -0.00453 -0.00451 1.84769 A13 1.89739 0.00003 0.00000 -0.00275 -0.00282 1.89458 A14 1.94171 -0.00000 0.00000 0.00118 0.00115 1.94286 A15 1.94658 0.00001 0.00000 0.00384 0.00385 1.95043 A16 1.83531 0.00000 0.00000 -0.00381 -0.00382 1.83149 A17 1.92752 -0.00000 0.00000 0.00075 0.00074 1.92826 A18 1.87198 0.00001 0.00000 -0.00023 -0.00023 1.87174 A19 1.93596 -0.00001 0.00000 -0.00036 -0.00035 1.93560 A20 1.87839 0.00000 0.00000 -0.00057 -0.00060 1.87778 A21 1.95705 -0.00000 0.00000 0.00023 0.00026 1.95731 A22 1.88960 0.00000 0.00000 0.00014 0.00014 1.88974 A23 1.95629 -0.00000 0.00000 -0.00090 -0.00114 1.95515 A24 1.91191 -0.00003 0.00000 -0.00009 -0.00000 1.91191 A25 1.92206 0.00003 0.00000 -0.00049 -0.00044 1.92163 A26 1.90708 0.00002 0.00000 0.00038 0.00044 1.90752 A27 1.90280 -0.00001 0.00000 0.00110 0.00118 1.90397 A28 1.86120 -0.00001 0.00000 0.00006 0.00003 1.86123 A29 1.97617 -0.00005 0.00000 -0.00664 -0.00682 1.96936 A30 1.82241 -0.00001 0.00000 0.00768 0.00774 1.83016 A31 1.91208 0.00005 0.00000 -0.00024 -0.00023 1.91185 A32 1.94191 0.00006 0.00000 -0.00237 -0.00234 1.93957 A33 1.96128 -0.00006 0.00000 -0.00230 -0.00223 1.95905 A34 1.84024 0.00001 0.00000 0.00538 0.00535 1.84559 A35 1.93239 -0.00000 0.00000 -0.00026 -0.00026 1.93213 A36 1.94020 0.00001 0.00000 0.00050 0.00050 1.94070 A37 1.93593 -0.00000 0.00000 -0.00029 -0.00029 1.93564 A38 1.88408 -0.00000 0.00000 -0.00006 -0.00006 1.88402 A39 1.88514 0.00000 0.00000 0.00025 0.00025 1.88539 A40 1.88404 -0.00000 0.00000 -0.00014 -0.00014 1.88389 D1 0.04763 -0.00001 0.00000 -0.02893 -0.02896 0.01867 D2 3.09075 0.00011 0.00000 0.01444 0.01444 3.10519 D3 -3.04721 -0.00007 0.00000 -0.00246 -0.00249 -3.04970 D4 -0.00409 0.00005 0.00000 0.04091 0.04091 0.03682 D5 0.22860 -0.00002 0.00000 0.04423 0.04425 0.27286 D6 -1.88645 -0.00006 0.00000 0.04580 0.04588 -1.84058 D7 2.43291 -0.00009 0.00000 0.03598 0.03602 2.46893 D8 -2.96036 0.00004 0.00000 0.01735 0.01732 -2.94304 D9 1.20777 0.00000 0.00000 0.01892 0.01895 1.22672 D10 -0.75605 -0.00003 0.00000 0.00909 0.00909 -0.74696 D11 -0.88415 0.00018 0.00000 0.00824 0.00809 -0.87607 D12 -2.99921 0.00014 0.00000 0.00980 0.00971 -2.98950 D13 1.32016 0.00011 0.00000 -0.00002 -0.00015 1.32001 D14 0.22072 0.00002 0.00000 -0.00403 -0.00409 0.21663 D15 2.35947 -0.00001 0.00000 -0.00264 -0.00273 2.35675 D16 -1.95743 -0.00000 0.00000 -0.01048 -0.01055 -1.96798 D17 -2.82126 -0.00010 0.00000 -0.04806 -0.04808 -2.86934 D18 -0.68251 -0.00012 0.00000 -0.04668 -0.04671 -0.72922 D19 1.28378 -0.00012 0.00000 -0.05451 -0.05454 1.22924 D20 1.39272 0.00005 0.00000 -0.04917 -0.04899 1.34374 D21 -2.75171 0.00002 0.00000 -0.04778 -0.04762 -2.79933 D22 -0.78542 0.00003 0.00000 -0.05562 -0.05545 -0.84087 D23 -0.74059 -0.00001 0.00000 0.01802 0.01808 -0.72251 D24 1.30156 -0.00001 0.00000 0.01760 0.01763 1.31919 D25 -2.92140 -0.00000 0.00000 0.01743 0.01746 -2.90394 D26 -2.82915 0.00002 0.00000 0.01957 0.01961 -2.80954 D27 -0.78700 0.00003 0.00000 0.01916 0.01915 -0.76784 D28 1.27323 0.00003 0.00000 0.01899 0.01898 1.29221 D29 1.41087 0.00002 0.00000 0.02113 0.02118 1.43205 D30 -2.83016 0.00002 0.00000 0.02071 0.02073 -2.80944 D31 -0.76994 0.00003 0.00000 0.02054 0.02056 -0.74938 D32 1.02865 -0.00001 0.00000 -0.00115 -0.00117 1.02748 D33 -1.09127 -0.00001 0.00000 -0.00097 -0.00098 -1.09225 D34 -3.13298 -0.00000 0.00000 -0.00071 -0.00075 -3.13374 D35 -1.00953 -0.00002 0.00000 -0.00096 -0.00095 -1.01048 D36 -3.12946 -0.00002 0.00000 -0.00077 -0.00075 -3.13021 D37 1.11202 -0.00001 0.00000 -0.00051 -0.00053 1.11149 D38 -3.08578 -0.00002 0.00000 -0.00089 -0.00089 -3.08667 D39 1.07748 -0.00002 0.00000 -0.00071 -0.00069 1.07678 D40 -0.96423 -0.00001 0.00000 -0.00045 -0.00047 -0.96470 D41 -3.08872 0.00003 0.00000 0.03497 0.03498 -3.05374 D42 -0.99460 0.00003 0.00000 0.03506 0.03507 -0.95953 D43 1.10183 0.00003 0.00000 0.03501 0.03502 1.13685 D44 1.03042 0.00004 0.00000 0.03409 0.03408 1.06450 D45 3.12453 0.00004 0.00000 0.03418 0.03417 -3.12449 D46 -1.06222 0.00004 0.00000 0.03413 0.03412 -1.02810 D47 -1.03922 0.00004 0.00000 0.03457 0.03457 -1.00465 D48 1.05489 0.00004 0.00000 0.03466 0.03466 1.08956 D49 -3.13186 0.00004 0.00000 0.03462 0.03462 -3.09724 D50 -0.76490 0.00003 0.00000 -0.02896 -0.02898 -0.79388 D51 1.28133 0.00003 0.00000 -0.02518 -0.02522 1.25611 D52 -2.94281 0.00005 0.00000 -0.02147 -0.02149 -2.96431 D53 1.35780 0.00001 0.00000 -0.02941 -0.02943 1.32837 D54 -2.87916 0.00001 0.00000 -0.02563 -0.02567 -2.90482 D55 -0.82012 0.00002 0.00000 -0.02192 -0.02194 -0.84206 D56 -2.89747 0.00000 0.00000 -0.02850 -0.02849 -2.92596 D57 -0.85124 0.00000 0.00000 -0.02473 -0.02473 -0.87597 D58 1.20780 0.00002 0.00000 -0.02102 -0.02100 1.18680 Item Value Threshold Converged? Maximum Force 0.000757 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.070521 0.001800 NO RMS Displacement 0.018918 0.001200 NO Predicted change in Energy=-3.731734D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007291 -0.058446 -0.003368 2 6 0 0.016639 -0.063708 1.385944 3 6 0 1.273269 0.000361 2.191340 4 6 0 2.520442 0.373548 1.370890 5 6 0 2.510190 -0.351694 0.018098 6 6 0 1.265339 -0.011259 -0.806584 7 1 0 1.314763 1.015348 -1.192309 8 1 0 1.162704 -0.652561 -1.683706 9 1 0 2.550779 -1.434201 0.182243 10 1 0 3.400571 -0.089004 -0.554893 11 1 0 2.467239 1.449450 1.170207 12 6 0 3.797288 0.096514 2.163337 13 1 0 4.675055 0.444159 1.614867 14 1 0 3.780697 0.605784 3.129714 15 1 0 3.916618 -0.974624 2.349056 16 1 0 1.084202 0.732211 2.983244 17 1 0 1.401631 -0.954683 2.713987 18 1 0 -0.939363 -0.064239 1.901234 19 1 0 -0.953258 -0.019855 -0.508197 20 1 0 -0.072383 -1.176834 0.660027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389353 0.000000 3 C 2.534344 1.493950 0.000000 4 C 2.896745 2.541741 1.538781 0.000000 5 C 2.520111 2.858625 2.525252 1.534968 0.000000 6 C 1.493341 2.523723 2.997956 2.542587 1.531551 7 H 2.067872 3.081700 3.532846 2.904403 2.182415 8 H 2.124026 3.329108 3.931222 3.496699 2.191432 9 H 2.897669 3.122341 2.779653 2.163738 1.095633 10 H 3.437945 3.901088 3.474939 2.167308 1.090919 11 H 3.114863 2.888188 2.137320 1.095751 2.138533 12 C 4.368375 3.863071 2.526006 1.528089 2.541567 13 H 4.965814 4.691607 3.478710 2.169531 2.805297 14 H 4.949343 4.202034 2.744864 2.176152 3.494726 15 H 4.653613 4.119125 2.821837 2.173404 2.792749 16 H 3.271808 2.079554 1.094744 2.188861 3.464158 17 H 3.182993 2.115594 1.096242 2.195415 2.976629 18 H 2.126898 1.086031 2.232504 3.527488 3.940590 19 H 1.085816 2.128472 3.499333 3.968920 3.518889 20 H 1.302779 1.331889 2.354036 3.103506 2.786146 6 7 8 9 10 6 C 0.000000 7 H 1.097793 0.000000 8 H 1.091396 1.745427 0.000000 9 H 2.157521 3.068782 2.453462 0.000000 10 H 2.151420 2.444686 2.569020 1.753588 0.000000 11 H 2.736044 2.664231 3.776914 3.049344 2.492774 12 C 3.904204 4.274055 4.722487 2.796714 2.753285 13 H 4.206779 4.415660 4.941658 3.176979 2.572242 14 H 4.711922 4.992840 5.621951 3.789700 3.768761 15 H 4.232660 4.823992 4.893969 2.602270 3.079537 16 H 3.866310 4.191487 4.868694 3.832728 4.307944 17 H 3.647334 4.375810 4.414529 2.821384 3.928198 18 H 3.492247 3.977008 4.197213 4.124660 4.986802 19 H 2.238589 2.585261 2.501886 3.841271 4.354629 20 H 2.301958 3.187630 2.700626 2.678711 3.836771 11 12 13 14 15 11 H 0.000000 12 C 2.141443 0.000000 13 H 2.466330 1.091856 0.000000 14 H 2.505317 1.092482 1.766568 0.000000 15 H 3.060477 1.093648 1.768390 1.767934 0.000000 16 H 2.390466 2.904685 3.853525 2.703428 3.367204 17 H 3.049366 2.673463 3.725604 2.875386 2.541404 18 H 3.798761 4.746620 5.644657 4.923115 4.960836 19 H 4.083588 5.451452 6.033292 6.003012 5.726357 20 H 3.688811 4.342316 5.106613 4.911548 4.336570 16 17 18 19 20 16 H 0.000000 17 H 1.737491 0.000000 18 H 2.428969 2.633194 0.000000 19 H 4.111813 4.099009 2.409879 0.000000 20 H 3.221720 2.537877 1.878860 1.865285 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.904475 0.078013 -0.072871 2 6 0 -1.176941 1.257932 0.020872 3 6 0 0.316379 1.293140 0.046188 4 6 0 0.977413 -0.041574 -0.340362 5 6 0 0.224998 -1.217976 0.296882 6 6 0 -1.244436 -1.260203 -0.132804 7 1 0 -1.341652 -1.575438 -1.179860 8 1 0 -1.824267 -1.979567 0.448107 9 1 0 0.280914 -1.140745 1.388358 10 1 0 0.703306 -2.160128 0.025451 11 1 0 0.891412 -0.143657 -1.427952 12 6 0 2.461180 -0.041059 0.025003 13 1 0 2.946434 -0.952461 -0.329997 14 1 0 2.977749 0.811424 -0.422151 15 1 0 2.596131 0.014018 1.108895 16 1 0 0.608490 2.095162 -0.639300 17 1 0 0.640454 1.635357 1.035941 18 1 0 -1.725695 2.195116 0.025139 19 1 0 -2.983376 0.148978 -0.172534 20 1 0 -1.694604 0.642299 1.082451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3911267 2.2570355 1.6103345 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.4003480651 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.904475 0.078013 -0.072871 2 C 2 1.9255 1.100 -1.176941 1.257932 0.020872 3 C 3 1.9255 1.100 0.316379 1.293140 0.046188 4 C 4 1.9255 1.100 0.977413 -0.041574 -0.340362 5 C 5 1.9255 1.100 0.224998 -1.217976 0.296882 6 C 6 1.9255 1.100 -1.244436 -1.260203 -0.132804 7 H 7 1.4430 1.100 -1.341652 -1.575438 -1.179860 8 H 8 1.4430 1.100 -1.824267 -1.979567 0.448107 9 H 9 1.4430 1.100 0.280914 -1.140745 1.388358 10 H 10 1.4430 1.100 0.703306 -2.160128 0.025451 11 H 11 1.4430 1.100 0.891412 -0.143657 -1.427952 12 C 12 1.9255 1.100 2.461180 -0.041059 0.025003 13 H 13 1.4430 1.100 2.946434 -0.952461 -0.329997 14 H 14 1.4430 1.100 2.977749 0.811424 -0.422151 15 H 15 1.4430 1.100 2.596131 0.014018 1.108895 16 H 16 1.4430 1.100 0.608490 2.095162 -0.639300 17 H 17 1.4430 1.100 0.640454 1.635357 1.035941 18 H 18 1.4430 1.100 -1.725695 2.195116 0.025139 19 H 19 1.4430 1.100 -2.983376 0.148978 -0.172534 20 H 20 1.4430 1.100 -1.694604 0.642299 1.082451 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.76D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000941 0.000391 0.000103 Ang= -0.12 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1386 1275. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1268 53. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.432488106 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000105981 -0.000150694 -0.000261571 2 6 0.000043389 0.000527332 0.000003305 3 6 0.000027494 -0.000154812 -0.000127802 4 6 -0.000027190 -0.000013641 -0.000007364 5 6 0.000009762 0.000016471 -0.000000160 6 6 -0.000006273 0.000296545 0.000040267 7 1 -0.000011668 -0.000038922 -0.000126990 8 1 0.000011771 -0.000122689 0.000064626 9 1 0.000096023 -0.000000417 -0.000028692 10 1 -0.000014480 0.000079496 0.000004143 11 1 0.000006735 0.000018980 0.000060340 12 6 -0.000037143 -0.000008806 0.000031203 13 1 -0.000000672 -0.000054394 -0.000024109 14 1 0.000021330 0.000078293 -0.000022949 15 1 -0.000046317 0.000017276 0.000073800 16 1 -0.000035115 -0.000016838 0.000026387 17 1 -0.000025393 0.000018731 0.000035509 18 1 -0.000023466 -0.000169490 -0.000012816 19 1 0.000023205 0.000323621 -0.000014082 20 1 -0.000117973 -0.000646041 0.000286955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646041 RMS 0.000144112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464736 RMS 0.000062274 Search for a saddle point. Step number 24 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00053 0.00204 0.00314 0.00414 0.00830 Eigenvalues --- 0.01672 0.02697 0.02752 0.02927 0.03512 Eigenvalues --- 0.03694 0.03776 0.03975 0.04123 0.04347 Eigenvalues --- 0.04496 0.04525 0.05204 0.05443 0.06214 Eigenvalues --- 0.06926 0.07289 0.07694 0.09014 0.10005 Eigenvalues --- 0.10925 0.11044 0.11650 0.12201 0.13717 Eigenvalues --- 0.14588 0.14962 0.16037 0.19144 0.19965 Eigenvalues --- 0.24592 0.24859 0.25283 0.28933 0.29304 Eigenvalues --- 0.29816 0.32200 0.32364 0.32549 0.32710 Eigenvalues --- 0.33010 0.33244 0.33739 0.33847 0.33987 Eigenvalues --- 0.34196 0.35382 0.35468 0.40392 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D22 D1 1 0.42801 -0.41029 0.30229 -0.23602 -0.21831 D5 D6 D19 D20 D21 1 0.21637 0.21301 -0.21149 -0.20711 -0.18510 RFO step: Lambda0=2.230661830D-05 Lambda=-2.35570275D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01427672 RMS(Int)= 0.00036250 Iteration 2 RMS(Cart)= 0.00024306 RMS(Int)= 0.00018755 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00018755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62550 0.00003 0.00000 0.00091 0.00157 2.62707 R2 2.82201 0.00000 0.00000 0.01048 0.01053 2.83253 R3 2.05189 -0.00000 0.00000 -0.00009 -0.00009 2.05180 R4 2.46190 0.00046 0.00000 -0.08265 -0.08284 2.37905 R5 2.82316 -0.00002 0.00000 -0.01170 -0.01169 2.81147 R6 2.05230 0.00002 0.00000 0.00038 0.00038 2.05268 R7 2.51691 0.00019 0.00000 0.09192 0.09148 2.60838 R8 2.90788 0.00001 0.00000 -0.00012 -0.00017 2.90770 R9 2.06877 0.00001 0.00000 0.00197 0.00197 2.07073 R10 2.07160 -0.00000 0.00000 0.00146 0.00146 2.07305 R11 2.90067 -0.00002 0.00000 0.00023 0.00020 2.90087 R12 2.07067 0.00000 0.00000 -0.00029 -0.00029 2.07038 R13 2.88767 -0.00002 0.00000 -0.00006 -0.00006 2.88761 R14 2.89421 0.00001 0.00000 0.00060 0.00059 2.89480 R15 2.07045 0.00000 0.00000 0.00019 0.00019 2.07064 R16 2.06154 0.00000 0.00000 0.00018 0.00018 2.06172 R17 2.07453 0.00001 0.00000 -0.00253 -0.00253 2.07200 R18 2.06244 0.00002 0.00000 -0.00039 -0.00039 2.06205 R19 2.06331 0.00000 0.00000 -0.00004 -0.00004 2.06327 R20 2.06449 0.00000 0.00000 0.00001 0.00001 2.06450 R21 2.06670 -0.00000 0.00000 -0.00002 -0.00002 2.06668 A1 2.13211 0.00004 0.00000 -0.00362 -0.00414 2.12797 A2 2.06122 -0.00002 0.00000 -0.00064 -0.00119 2.06004 A3 2.08755 -0.00003 0.00000 0.00051 0.00004 2.08758 A4 1.93108 0.00007 0.00000 -0.00526 -0.00563 1.92545 A5 1.78560 0.00006 0.00000 -0.00096 -0.00087 1.78473 A6 2.14669 -0.00006 0.00000 0.00279 0.00240 2.14909 A7 2.05843 0.00004 0.00000 0.00064 0.00001 2.05844 A8 2.07678 0.00002 0.00000 -0.00067 -0.00113 2.07565 A9 1.96697 -0.00009 0.00000 0.00983 0.00931 1.97627 A10 1.77150 -0.00008 0.00000 -0.00516 -0.00487 1.76662 A11 1.98745 0.00003 0.00000 0.00430 0.00438 1.99183 A12 1.84769 -0.00002 0.00000 -0.00545 -0.00542 1.84227 A13 1.89458 -0.00002 0.00000 -0.00229 -0.00241 1.89217 A14 1.94286 -0.00002 0.00000 0.00354 0.00346 1.94632 A15 1.95043 0.00004 0.00000 0.00514 0.00518 1.95561 A16 1.83149 -0.00002 0.00000 -0.00673 -0.00674 1.82475 A17 1.92826 0.00003 0.00000 0.00114 0.00123 1.92950 A18 1.87174 0.00000 0.00000 -0.00093 -0.00096 1.87078 A19 1.93560 -0.00002 0.00000 -0.00111 -0.00115 1.93445 A20 1.87778 -0.00002 0.00000 0.00038 0.00031 1.87809 A21 1.95731 0.00001 0.00000 0.00085 0.00088 1.95819 A22 1.88974 0.00000 0.00000 -0.00041 -0.00039 1.88935 A23 1.95515 -0.00002 0.00000 0.00106 0.00083 1.95598 A24 1.91191 0.00000 0.00000 0.00019 0.00035 1.91226 A25 1.92163 0.00001 0.00000 -0.00268 -0.00270 1.91893 A26 1.90752 0.00002 0.00000 0.00162 0.00167 1.90919 A27 1.90397 0.00000 0.00000 -0.00008 0.00000 1.90398 A28 1.86123 -0.00001 0.00000 -0.00015 -0.00018 1.86104 A29 1.96936 -0.00000 0.00000 -0.00423 -0.00419 1.96517 A30 1.83016 0.00001 0.00000 0.00987 0.00994 1.84010 A31 1.91185 -0.00001 0.00000 -0.00270 -0.00286 1.90899 A32 1.93957 0.00003 0.00000 -0.00057 -0.00066 1.93891 A33 1.95905 -0.00002 0.00000 -0.00525 -0.00521 1.95383 A34 1.84559 -0.00000 0.00000 0.00440 0.00440 1.84999 A35 1.93213 -0.00001 0.00000 -0.00060 -0.00060 1.93153 A36 1.94070 0.00000 0.00000 0.00010 0.00010 1.94080 A37 1.93564 -0.00001 0.00000 0.00022 0.00022 1.93585 A38 1.88402 0.00000 0.00000 -0.00000 -0.00000 1.88402 A39 1.88539 0.00000 0.00000 0.00004 0.00004 1.88543 A40 1.88389 0.00000 0.00000 0.00026 0.00026 1.88415 D1 0.01867 -0.00004 0.00000 -0.04802 -0.04799 -0.02932 D2 3.10519 -0.00001 0.00000 0.01109 0.01109 3.11627 D3 -3.04970 0.00009 0.00000 0.01148 0.01154 -3.03815 D4 0.03682 0.00012 0.00000 0.07058 0.07062 0.10744 D5 0.27286 0.00004 0.00000 0.04127 0.04139 0.31425 D6 -1.84058 -0.00000 0.00000 0.03791 0.03809 -1.80249 D7 2.46893 -0.00000 0.00000 0.02913 0.02931 2.49825 D8 -2.94304 -0.00009 0.00000 -0.01915 -0.01911 -2.96215 D9 1.22672 -0.00013 0.00000 -0.02250 -0.02241 1.20430 D10 -0.74696 -0.00013 0.00000 -0.03129 -0.03119 -0.77815 D11 -0.87607 0.00002 0.00000 -0.02455 -0.02503 -0.90110 D12 -2.98950 -0.00002 0.00000 -0.02791 -0.02833 -3.01783 D13 1.32001 -0.00002 0.00000 -0.03669 -0.03711 1.28290 D14 0.21663 0.00001 0.00000 0.02337 0.02326 0.23989 D15 2.35675 -0.00001 0.00000 0.02663 0.02648 2.38323 D16 -1.96798 -0.00004 0.00000 0.01530 0.01516 -1.95282 D17 -2.86934 -0.00002 0.00000 -0.03637 -0.03640 -2.90575 D18 -0.72922 -0.00004 0.00000 -0.03311 -0.03318 -0.76240 D19 1.22924 -0.00007 0.00000 -0.04444 -0.04450 1.18474 D20 1.34374 0.00015 0.00000 -0.03716 -0.03678 1.30696 D21 -2.79933 0.00013 0.00000 -0.03389 -0.03356 -2.83289 D22 -0.84087 0.00010 0.00000 -0.04522 -0.04488 -0.88575 D23 -0.72251 -0.00000 0.00000 0.00330 0.00341 -0.71910 D24 1.31919 -0.00001 0.00000 0.00383 0.00388 1.32307 D25 -2.90394 -0.00002 0.00000 0.00216 0.00221 -2.90173 D26 -2.80954 0.00001 0.00000 0.00477 0.00485 -2.80469 D27 -0.76784 0.00001 0.00000 0.00531 0.00532 -0.76252 D28 1.29221 -0.00000 0.00000 0.00364 0.00365 1.29586 D29 1.43205 0.00002 0.00000 0.00763 0.00773 1.43978 D30 -2.80944 0.00002 0.00000 0.00816 0.00820 -2.80123 D31 -0.74938 0.00001 0.00000 0.00650 0.00653 -0.74285 D32 1.02748 -0.00002 0.00000 -0.00716 -0.00716 1.02032 D33 -1.09225 -0.00003 0.00000 -0.01004 -0.01007 -1.10232 D34 -3.13374 -0.00003 0.00000 -0.00841 -0.00848 3.14097 D35 -1.01048 -0.00002 0.00000 -0.00689 -0.00686 -1.01734 D36 -3.13021 -0.00004 0.00000 -0.00977 -0.00977 -3.13997 D37 1.11149 -0.00003 0.00000 -0.00814 -0.00817 1.10332 D38 -3.08667 -0.00002 0.00000 -0.00713 -0.00709 -3.09377 D39 1.07678 -0.00003 0.00000 -0.01001 -0.01000 1.06678 D40 -0.96470 -0.00003 0.00000 -0.00838 -0.00841 -0.97311 D41 -3.05374 -0.00004 0.00000 -0.01775 -0.01770 -3.07144 D42 -0.95953 -0.00004 0.00000 -0.01808 -0.01803 -0.97757 D43 1.13685 -0.00004 0.00000 -0.01754 -0.01749 1.11936 D44 1.06450 -0.00006 0.00000 -0.01904 -0.01909 1.04540 D45 -3.12449 -0.00007 0.00000 -0.01937 -0.01943 3.13927 D46 -1.02810 -0.00006 0.00000 -0.01883 -0.01889 -1.04698 D47 -1.00465 -0.00005 0.00000 -0.01975 -0.01975 -1.02440 D48 1.08956 -0.00005 0.00000 -0.02009 -0.02008 1.06947 D49 -3.09724 -0.00005 0.00000 -0.01955 -0.01954 -3.11678 D50 -0.79388 0.00000 0.00000 -0.01408 -0.01425 -0.80813 D51 1.25611 0.00003 0.00000 -0.00473 -0.00484 1.25127 D52 -2.96431 0.00004 0.00000 -0.00300 -0.00314 -2.96745 D53 1.32837 0.00000 0.00000 -0.01202 -0.01210 1.31627 D54 -2.90482 0.00004 0.00000 -0.00267 -0.00270 -2.90752 D55 -0.84206 0.00004 0.00000 -0.00094 -0.00099 -0.84305 D56 -2.92596 0.00001 0.00000 -0.01134 -0.01139 -2.93735 D57 -0.87597 0.00004 0.00000 -0.00199 -0.00198 -0.87795 D58 1.18680 0.00004 0.00000 -0.00026 -0.00028 1.18652 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.103487 0.001800 NO RMS Displacement 0.014295 0.001200 NO Predicted change in Energy=-1.965594D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003143 -0.078886 0.003337 2 6 0 0.019329 -0.052381 1.393176 3 6 0 1.273671 0.009946 2.190790 4 6 0 2.522984 0.375893 1.370506 5 6 0 2.510145 -0.348253 0.017030 6 6 0 1.263169 -0.008939 -0.805477 7 1 0 1.308953 1.018372 -1.185942 8 1 0 1.166293 -0.650497 -1.682809 9 1 0 2.555104 -1.430913 0.179703 10 1 0 3.399223 -0.081465 -0.556270 11 1 0 2.475491 1.452128 1.171002 12 6 0 3.797105 0.092192 2.164919 13 1 0 4.678460 0.418372 1.609106 14 1 0 3.790248 0.616804 3.123178 15 1 0 3.901170 -0.977569 2.366979 16 1 0 1.082865 0.744112 2.981574 17 1 0 1.394190 -0.942272 2.722007 18 1 0 -0.933462 -0.082579 1.913921 19 1 0 -0.959066 -0.025569 -0.496862 20 1 0 -0.069300 -1.182230 0.605264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390186 0.000000 3 C 2.531221 1.487765 0.000000 4 C 2.902684 2.540122 1.538690 0.000000 5 C 2.521468 2.861028 2.526343 1.535073 0.000000 6 C 1.498912 2.526480 2.996345 2.543645 1.531862 7 H 2.079302 3.075953 3.524271 2.902081 2.181207 8 H 2.126674 3.336908 3.930965 3.495256 2.187862 9 H 2.893370 3.130978 2.786148 2.164161 1.095736 10 H 3.441878 3.901906 3.474574 2.165510 1.091013 11 H 3.133679 2.888882 2.136406 1.095600 2.138744 12 C 4.369879 3.858507 2.524907 1.528058 2.542378 13 H 4.968334 4.687828 3.478183 2.169057 2.797143 14 H 4.955760 4.202444 2.751506 2.176202 3.495448 15 H 4.646401 4.107670 2.812469 2.173526 2.802365 16 H 3.273075 2.070873 1.095785 2.192047 3.466830 17 H 3.173580 2.109014 1.097012 2.199612 2.985819 18 H 2.127810 1.086231 2.226354 3.528812 3.940458 19 H 1.085766 2.128431 3.494259 3.971512 3.521880 20 H 1.258940 1.380297 2.395569 3.119821 2.774000 6 7 8 9 10 6 C 0.000000 7 H 1.096456 0.000000 8 H 1.091188 1.747098 0.000000 9 H 2.159094 3.068693 2.450877 0.000000 10 H 2.151765 2.444454 2.564930 1.753626 0.000000 11 H 2.740604 2.665359 3.778792 3.049744 2.487701 12 C 3.905677 4.275158 4.719933 2.793474 2.755600 13 H 4.204405 4.418808 4.930974 3.157798 2.564203 14 H 4.712963 4.988647 5.620383 3.792462 3.765477 15 H 4.238133 4.829763 4.897684 2.607986 3.098441 16 H 3.865404 4.182645 4.869123 3.840404 4.308530 17 H 3.651222 4.373037 4.420347 2.837217 3.938051 18 H 3.496532 3.981164 4.203328 4.122573 4.987385 19 H 2.243624 2.590088 2.512799 3.844753 4.359053 20 H 2.267659 3.154464 2.654187 2.670289 3.819882 11 12 13 14 15 11 H 0.000000 12 C 2.141019 0.000000 13 H 2.472581 1.091837 0.000000 14 H 2.497468 1.092486 1.766553 0.000000 15 H 3.060450 1.093639 1.768390 1.768096 0.000000 16 H 2.391415 2.908440 3.862392 2.714071 3.359279 17 H 3.050899 2.674783 3.725095 2.886650 2.532240 18 H 3.811589 4.740444 5.642475 4.925938 4.937604 19 H 4.094086 5.451615 6.034392 6.006107 5.720995 20 H 3.706193 4.359560 5.109878 4.946971 4.348582 16 17 18 19 20 16 H 0.000000 17 H 1.734414 0.000000 18 H 2.426700 2.609605 0.000000 19 H 4.106264 4.091365 2.411593 0.000000 20 H 3.268811 2.584567 1.915356 1.828723 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.906336 0.083336 -0.054536 2 6 0 -1.171357 1.261481 0.011776 3 6 0 0.315822 1.291660 0.040576 4 6 0 0.979410 -0.043119 -0.340980 5 6 0 0.223982 -1.220562 0.291004 6 6 0 -1.245544 -1.259356 -0.139795 7 1 0 -1.341409 -1.565628 -1.188234 8 1 0 -1.821187 -1.983554 0.438880 9 1 0 0.281187 -1.149545 1.382939 10 1 0 0.702025 -2.161281 0.013819 11 1 0 0.900585 -0.144496 -1.429029 12 6 0 2.460915 -0.040135 0.033312 13 1 0 2.945008 -0.959486 -0.302180 14 1 0 2.982868 0.802280 -0.426501 15 1 0 2.589733 0.034250 1.116788 16 1 0 0.606739 2.095527 -0.644925 17 1 0 0.636196 1.643055 1.029170 18 1 0 -1.716695 2.200216 0.047583 19 1 0 -2.983243 0.159565 -0.170075 20 1 0 -1.723157 0.589265 1.083626 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3883375 2.2571572 1.6095491 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.3584535114 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.906336 0.083336 -0.054536 2 C 2 1.9255 1.100 -1.171357 1.261481 0.011776 3 C 3 1.9255 1.100 0.315822 1.291660 0.040576 4 C 4 1.9255 1.100 0.979410 -0.043119 -0.340980 5 C 5 1.9255 1.100 0.223982 -1.220562 0.291004 6 C 6 1.9255 1.100 -1.245544 -1.259356 -0.139795 7 H 7 1.4430 1.100 -1.341409 -1.565628 -1.188234 8 H 8 1.4430 1.100 -1.821187 -1.983554 0.438880 9 H 9 1.4430 1.100 0.281187 -1.149545 1.382939 10 H 10 1.4430 1.100 0.702025 -2.161281 0.013819 11 H 11 1.4430 1.100 0.900585 -0.144496 -1.429029 12 C 12 1.9255 1.100 2.460915 -0.040135 0.033312 13 H 13 1.4430 1.100 2.945008 -0.959486 -0.302180 14 H 14 1.4430 1.100 2.982868 0.802280 -0.426501 15 H 15 1.4430 1.100 2.589733 0.034250 1.116788 16 H 16 1.4430 1.100 0.606739 2.095527 -0.644925 17 H 17 1.4430 1.100 0.636196 1.643055 1.029170 18 H 18 1.4430 1.100 -1.716695 2.200216 0.047583 19 H 19 1.4430 1.100 -2.983243 0.159565 -0.170075 20 H 20 1.4430 1.100 -1.723157 0.589265 1.083626 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.04D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000678 0.000417 0.000228 Ang= -0.09 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1378. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1252 62. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1373. Iteration 1 A^-1*A deviation from orthogonality is 1.34D-15 for 948 84. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -274.432484191 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000325936 0.000754332 -0.000864736 2 6 0.000251622 0.000521873 0.000773023 3 6 -0.000250902 0.000430715 -0.000263196 4 6 0.000068892 -0.000042417 0.000021080 5 6 0.000000403 0.000022554 0.000016601 6 6 -0.000034014 0.000192912 0.000088567 7 1 0.000012613 0.000045307 -0.000109035 8 1 0.000022981 -0.000063329 0.000027651 9 1 0.000032042 -0.000005729 -0.000013577 10 1 -0.000001066 0.000011407 0.000002151 11 1 0.000003804 0.000002466 -0.000012162 12 6 0.000002599 0.000019089 0.000022710 13 1 0.000001069 -0.000008268 0.000013458 14 1 -0.000000796 0.000007165 0.000003398 15 1 -0.000004551 0.000001760 0.000012212 16 1 0.000054862 -0.000072887 0.000134889 17 1 -0.000094780 -0.000071231 -0.000032344 18 1 -0.000034789 0.000183192 0.000082324 19 1 -0.000037437 0.000346778 -0.000044629 20 1 -0.000318488 -0.002275691 0.000141616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275691 RMS 0.000370976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001381157 RMS 0.000177494 Search for a saddle point. Step number 25 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00063 0.00210 0.00257 0.00427 0.00827 Eigenvalues --- 0.01633 0.02691 0.02738 0.02905 0.03525 Eigenvalues --- 0.03694 0.03774 0.03970 0.04124 0.04347 Eigenvalues --- 0.04495 0.04525 0.05167 0.05437 0.06215 Eigenvalues --- 0.06925 0.07289 0.07697 0.09015 0.10000 Eigenvalues --- 0.10858 0.11081 0.11606 0.12201 0.13033 Eigenvalues --- 0.14582 0.14939 0.16023 0.19153 0.19950 Eigenvalues --- 0.24584 0.24848 0.25279 0.28933 0.29314 Eigenvalues --- 0.29812 0.32200 0.32363 0.32549 0.32708 Eigenvalues --- 0.33010 0.33244 0.33739 0.33847 0.33987 Eigenvalues --- 0.34196 0.35380 0.35468 0.40264 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D1 D13 1 0.50212 -0.35930 0.31546 -0.22814 -0.21642 D5 D10 D12 D6 D15 1 0.18355 -0.17718 -0.17610 0.17557 0.17189 RFO step: Lambda0=1.447549201D-05 Lambda=-5.26961437D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01257345 RMS(Int)= 0.00024110 Iteration 2 RMS(Cart)= 0.00017297 RMS(Int)= 0.00011267 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00011267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62707 0.00034 0.00000 -0.00145 -0.00104 2.62603 R2 2.83253 -0.00000 0.00000 -0.00882 -0.00881 2.82372 R3 2.05180 0.00007 0.00000 0.00011 0.00011 2.05192 R4 2.37905 0.00138 0.00000 0.07060 0.07046 2.44951 R5 2.81147 -0.00019 0.00000 0.00918 0.00920 2.82067 R6 2.05268 0.00007 0.00000 -0.00023 -0.00023 2.05245 R7 2.60838 0.00108 0.00000 -0.06826 -0.06852 2.53986 R8 2.90770 0.00007 0.00000 -0.00005 -0.00006 2.90764 R9 2.07073 0.00004 0.00000 -0.00157 -0.00157 2.06917 R10 2.07305 0.00004 0.00000 -0.00112 -0.00112 2.07193 R11 2.90087 -0.00002 0.00000 -0.00020 -0.00022 2.90065 R12 2.07038 0.00001 0.00000 0.00031 0.00031 2.07069 R13 2.88761 0.00002 0.00000 0.00004 0.00004 2.88765 R14 2.89480 -0.00002 0.00000 -0.00026 -0.00029 2.89451 R15 2.07064 -0.00000 0.00000 -0.00028 -0.00028 2.07037 R16 2.06172 0.00000 0.00000 -0.00010 -0.00010 2.06161 R17 2.07200 0.00008 0.00000 0.00203 0.00203 2.07403 R18 2.06205 0.00001 0.00000 0.00054 0.00054 2.06259 R19 2.06327 0.00000 0.00000 0.00006 0.00006 2.06333 R20 2.06450 -0.00000 0.00000 -0.00002 -0.00002 2.06447 R21 2.06668 -0.00000 0.00000 0.00000 0.00000 2.06668 A1 2.12797 0.00001 0.00000 0.00430 0.00399 2.13196 A2 2.06004 0.00000 0.00000 0.00113 0.00088 2.06092 A3 2.08758 -0.00003 0.00000 -0.00059 -0.00081 2.08677 A4 1.92545 0.00004 0.00000 0.00713 0.00686 1.93231 A5 1.78473 0.00001 0.00000 0.00186 0.00190 1.78663 A6 2.14909 -0.00013 0.00000 -0.00210 -0.00238 2.14671 A7 2.05844 0.00015 0.00000 0.00055 0.00018 2.05862 A8 2.07565 -0.00002 0.00000 0.00171 0.00144 2.07709 A9 1.97627 -0.00009 0.00000 -0.00655 -0.00686 1.96942 A10 1.76662 -0.00003 0.00000 0.00184 0.00200 1.76863 A11 1.99183 0.00012 0.00000 -0.00416 -0.00410 1.98773 A12 1.84227 0.00006 0.00000 0.00477 0.00478 1.84705 A13 1.89217 -0.00015 0.00000 0.00236 0.00228 1.89444 A14 1.94632 -0.00009 0.00000 -0.00257 -0.00262 1.94370 A15 1.95561 0.00006 0.00000 -0.00411 -0.00408 1.95153 A16 1.82475 -0.00001 0.00000 0.00505 0.00504 1.82979 A17 1.92950 0.00003 0.00000 -0.00059 -0.00054 1.92896 A18 1.87078 -0.00003 0.00000 0.00069 0.00067 1.87145 A19 1.93445 0.00002 0.00000 0.00076 0.00074 1.93519 A20 1.87809 -0.00002 0.00000 0.00000 -0.00005 1.87804 A21 1.95819 -0.00001 0.00000 -0.00084 -0.00083 1.95736 A22 1.88935 -0.00000 0.00000 0.00004 0.00006 1.88941 A23 1.95598 -0.00005 0.00000 0.00066 0.00047 1.95646 A24 1.91226 0.00005 0.00000 -0.00028 -0.00017 1.91208 A25 1.91893 -0.00001 0.00000 0.00137 0.00137 1.92030 A26 1.90919 0.00001 0.00000 -0.00104 -0.00099 1.90820 A27 1.90398 0.00002 0.00000 -0.00083 -0.00077 1.90321 A28 1.86104 -0.00001 0.00000 0.00008 0.00005 1.86109 A29 1.96517 0.00003 0.00000 0.00515 0.00510 1.97027 A30 1.84010 0.00004 0.00000 -0.00817 -0.00811 1.83200 A31 1.90899 -0.00004 0.00000 0.00144 0.00137 1.91036 A32 1.93891 -0.00003 0.00000 0.00156 0.00153 1.94044 A33 1.95383 0.00001 0.00000 0.00308 0.00313 1.95696 A34 1.84999 -0.00000 0.00000 -0.00424 -0.00425 1.84574 A35 1.93153 -0.00000 0.00000 0.00044 0.00044 1.93196 A36 1.94080 0.00000 0.00000 -0.00016 -0.00016 1.94065 A37 1.93585 0.00001 0.00000 -0.00008 -0.00008 1.93577 A38 1.88402 -0.00001 0.00000 -0.00002 -0.00002 1.88400 A39 1.88543 -0.00000 0.00000 -0.00010 -0.00010 1.88533 A40 1.88415 -0.00000 0.00000 -0.00009 -0.00009 1.88406 D1 -0.02932 0.00003 0.00000 0.03654 0.03654 0.00721 D2 3.11627 -0.00016 0.00000 -0.01015 -0.01016 3.10611 D3 -3.03815 0.00022 0.00000 -0.00551 -0.00548 -3.04364 D4 0.10744 0.00003 0.00000 -0.05220 -0.05218 0.05526 D5 0.31425 0.00007 0.00000 -0.03927 -0.03919 0.27506 D6 -1.80249 0.00007 0.00000 -0.03879 -0.03867 -1.84115 D7 2.49825 0.00007 0.00000 -0.03044 -0.03033 2.46792 D8 -2.96215 -0.00012 0.00000 0.00356 0.00357 -2.95858 D9 1.20430 -0.00012 0.00000 0.00404 0.00409 1.20839 D10 -0.77815 -0.00012 0.00000 0.01239 0.01243 -0.76572 D11 -0.90110 -0.00010 0.00000 0.01167 0.01137 -0.88973 D12 -3.01783 -0.00010 0.00000 0.01214 0.01190 -3.00594 D13 1.28290 -0.00010 0.00000 0.02050 0.02024 1.30313 D14 0.23989 -0.00011 0.00000 -0.01107 -0.01114 0.22875 D15 2.38323 -0.00010 0.00000 -0.01349 -0.01358 2.36965 D16 -1.95282 -0.00015 0.00000 -0.00449 -0.00458 -1.95739 D17 -2.90575 0.00008 0.00000 0.03605 0.03602 -2.86972 D18 -0.76240 0.00009 0.00000 0.03363 0.03358 -0.72882 D19 1.18474 0.00003 0.00000 0.04263 0.04259 1.22732 D20 1.30696 0.00021 0.00000 0.03779 0.03803 1.34499 D21 -2.83289 0.00022 0.00000 0.03538 0.03559 -2.79730 D22 -0.88575 0.00017 0.00000 0.04438 0.04459 -0.84116 D23 -0.71910 0.00006 0.00000 -0.00788 -0.00780 -0.72690 D24 1.32307 0.00005 0.00000 -0.00779 -0.00776 1.31531 D25 -2.90173 0.00004 0.00000 -0.00691 -0.00688 -2.90861 D26 -2.80469 -0.00003 0.00000 -0.00926 -0.00922 -2.81391 D27 -0.76252 -0.00005 0.00000 -0.00918 -0.00917 -0.77170 D28 1.29586 -0.00006 0.00000 -0.00829 -0.00829 1.28757 D29 1.43978 -0.00000 0.00000 -0.01128 -0.01121 1.42857 D30 -2.80123 -0.00002 0.00000 -0.01119 -0.01117 -2.81240 D31 -0.74285 -0.00003 0.00000 -0.01031 -0.01029 -0.75314 D32 1.02032 -0.00003 0.00000 0.00293 0.00293 1.02324 D33 -1.10232 -0.00004 0.00000 0.00400 0.00399 -1.09833 D34 3.14097 -0.00005 0.00000 0.00327 0.00323 -3.13898 D35 -1.01734 -0.00001 0.00000 0.00243 0.00244 -1.01489 D36 -3.13997 -0.00001 0.00000 0.00350 0.00351 -3.13647 D37 1.10332 -0.00002 0.00000 0.00277 0.00275 1.10607 D38 -3.09377 0.00001 0.00000 0.00287 0.00288 -3.09088 D39 1.06678 0.00000 0.00000 0.00394 0.00395 1.07073 D40 -0.97311 -0.00000 0.00000 0.00321 0.00319 -0.96992 D41 -3.07144 0.00002 0.00000 0.00363 0.00366 -3.06778 D42 -0.97757 0.00002 0.00000 0.00379 0.00382 -0.97375 D43 1.11936 0.00003 0.00000 0.00351 0.00354 1.12291 D44 1.04540 -0.00003 0.00000 0.00445 0.00441 1.04982 D45 3.13927 -0.00003 0.00000 0.00461 0.00457 -3.13934 D46 -1.04698 -0.00002 0.00000 0.00433 0.00430 -1.04269 D47 -1.02440 -0.00000 0.00000 0.00492 0.00492 -1.01947 D48 1.06947 -0.00001 0.00000 0.00508 0.00508 1.07456 D49 -3.11678 0.00000 0.00000 0.00480 0.00481 -3.11198 D50 -0.80813 -0.00006 0.00000 0.01974 0.01965 -0.78848 D51 1.25127 -0.00001 0.00000 0.01383 0.01376 1.26503 D52 -2.96745 -0.00003 0.00000 0.01153 0.01146 -2.95599 D53 1.31627 -0.00003 0.00000 0.01910 0.01905 1.33532 D54 -2.90752 0.00002 0.00000 0.01319 0.01316 -2.89436 D55 -0.84305 0.00000 0.00000 0.01089 0.01086 -0.83219 D56 -2.93735 -0.00003 0.00000 0.01815 0.01813 -2.91922 D57 -0.87795 0.00002 0.00000 0.01224 0.01224 -0.86571 D58 1.18652 0.00000 0.00000 0.00994 0.00994 1.19646 Item Value Threshold Converged? Maximum Force 0.001381 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.083448 0.001800 NO RMS Displacement 0.012578 0.001200 NO Predicted change in Energy=-1.917808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006720 -0.061216 -0.001866 2 6 0 0.017043 -0.059678 1.387731 3 6 0 1.273611 -0.001729 2.191243 4 6 0 2.520499 0.373882 1.371699 5 6 0 2.511978 -0.348542 0.017400 6 6 0 1.264930 -0.013562 -0.806488 7 1 0 1.312009 1.010464 -1.198567 8 1 0 1.162914 -0.660720 -1.679470 9 1 0 2.559922 -1.431095 0.178955 10 1 0 3.400278 -0.078673 -0.555560 11 1 0 2.466430 1.450212 1.173497 12 6 0 3.797089 0.096683 2.164481 13 1 0 4.675898 0.433089 1.610674 14 1 0 3.785726 0.616034 3.125544 15 1 0 3.910047 -0.973229 2.360886 16 1 0 1.085590 0.725872 2.987592 17 1 0 1.400263 -0.959332 2.709983 18 1 0 -0.938566 -0.061893 1.903909 19 1 0 -0.953737 -0.011636 -0.505933 20 1 0 -0.078932 -1.178664 0.649423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389636 0.000000 3 C 2.533432 1.492633 0.000000 4 C 2.897426 2.540773 1.538657 0.000000 5 C 2.521754 2.861110 2.525753 1.534958 0.000000 6 C 1.494248 2.524667 2.997767 2.543829 1.531709 7 H 2.069872 3.084003 3.537911 2.910661 2.182979 8 H 2.123804 3.328963 3.927969 3.496151 2.190159 9 H 2.903120 3.131798 2.783340 2.163824 1.095590 10 H 3.438476 3.901669 3.474702 2.166366 1.090958 11 H 3.117060 2.885335 2.136997 1.095762 2.138727 12 C 4.368625 3.862193 2.525538 1.528078 2.541593 13 H 4.964458 4.690144 3.478747 2.169414 2.798575 14 H 4.951792 4.204706 2.750503 2.176099 3.494768 15 H 4.652991 4.115469 2.814851 2.173486 2.799421 16 H 3.274192 2.078086 1.094956 2.189514 3.465688 17 H 3.178474 2.114480 1.096419 2.196222 2.976404 18 H 2.127333 1.086109 2.231571 3.526794 3.943011 19 H 1.085827 2.128541 3.497991 3.967927 3.521160 20 H 1.296226 1.344038 2.364690 3.112736 2.793094 6 7 8 9 10 6 C 0.000000 7 H 1.097529 0.000000 8 H 1.091475 1.745381 0.000000 9 H 2.158125 3.068560 2.449255 0.000000 10 H 2.151027 2.441423 2.570555 1.753498 0.000000 11 H 2.739814 2.674463 3.780821 3.049555 2.489819 12 C 3.905207 4.280269 4.721069 2.794101 2.754420 13 H 4.204388 4.420514 4.935841 3.162650 2.565477 14 H 4.712927 4.997277 5.621156 3.791532 3.765861 15 H 4.236728 4.832654 4.895802 2.606396 3.092855 16 H 3.869622 4.201926 4.869301 3.835962 4.308016 17 H 3.643949 4.377744 4.405996 2.823733 3.929299 18 H 3.493419 3.979999 4.197072 4.133956 4.987468 19 H 2.238933 2.580318 2.505736 3.850940 4.354815 20 H 2.298500 3.184660 2.689645 2.692325 3.842768 11 12 13 14 15 11 H 0.000000 12 C 2.141201 0.000000 13 H 2.471318 1.091868 0.000000 14 H 2.499376 1.092473 1.766552 0.000000 15 H 3.060554 1.093640 1.768354 1.768026 0.000000 16 H 2.392139 2.902692 3.856415 2.705887 3.355185 17 H 3.050148 2.675354 3.725198 2.888754 2.533985 18 H 3.796572 4.745469 5.643864 4.926551 4.954635 19 H 4.081058 5.450981 6.030805 6.003674 5.727103 20 H 3.696554 4.352638 5.111767 4.928255 4.345488 16 17 18 19 20 16 H 0.000000 17 H 1.736663 0.000000 18 H 2.427376 2.631591 0.000000 19 H 4.111873 4.096530 2.410414 0.000000 20 H 3.232709 2.545984 1.886765 1.860667 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.904660 0.079194 -0.070389 2 6 0 -1.175776 1.259098 0.017042 3 6 0 0.316148 1.292503 0.048659 4 6 0 0.977645 -0.041099 -0.340431 5 6 0 0.225973 -1.219734 0.293529 6 6 0 -1.245158 -1.260267 -0.131046 7 1 0 -1.347598 -1.579560 -1.176096 8 1 0 -1.822773 -1.976789 0.455704 9 1 0 0.286593 -1.148794 1.385139 10 1 0 0.703013 -2.160429 0.014758 11 1 0 0.892443 -0.140347 -1.428358 12 6 0 2.461282 -0.040240 0.025419 13 1 0 2.944079 -0.957084 -0.318789 14 1 0 2.980237 0.805487 -0.431666 15 1 0 2.596179 0.027066 1.108618 16 1 0 0.611337 2.097770 -0.632030 17 1 0 0.636379 1.631954 1.040808 18 1 0 -1.723845 2.196763 0.023162 19 1 0 -2.982418 0.151198 -0.181169 20 1 0 -1.706352 0.636038 1.083215 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3890708 2.2568432 1.6095887 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.3515342678 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.904660 0.079194 -0.070389 2 C 2 1.9255 1.100 -1.175776 1.259098 0.017042 3 C 3 1.9255 1.100 0.316148 1.292503 0.048659 4 C 4 1.9255 1.100 0.977645 -0.041099 -0.340431 5 C 5 1.9255 1.100 0.225973 -1.219734 0.293529 6 C 6 1.9255 1.100 -1.245158 -1.260267 -0.131046 7 H 7 1.4430 1.100 -1.347598 -1.579560 -1.176096 8 H 8 1.4430 1.100 -1.822773 -1.976789 0.455704 9 H 9 1.4430 1.100 0.286593 -1.148794 1.385139 10 H 10 1.4430 1.100 0.703013 -2.160429 0.014758 11 H 11 1.4430 1.100 0.892443 -0.140347 -1.428358 12 C 12 1.9255 1.100 2.461282 -0.040240 0.025419 13 H 13 1.4430 1.100 2.944079 -0.957084 -0.318789 14 H 14 1.4430 1.100 2.980237 0.805487 -0.431666 15 H 15 1.4430 1.100 2.596179 0.027066 1.108618 16 H 16 1.4430 1.100 0.611337 2.097770 -0.632030 17 H 17 1.4430 1.100 0.636379 1.631954 1.040808 18 H 18 1.4430 1.100 -1.723845 2.196763 0.023162 19 H 19 1.4430 1.100 -2.982418 0.151198 -0.181169 20 H 20 1.4430 1.100 -1.706352 0.636038 1.083215 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.76D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000573 -0.000396 -0.000196 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1380. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1384 194. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1380. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 1262 80. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.432499116 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000006532 -0.000164858 0.000087458 2 6 -0.000004853 0.000000296 -0.000166768 3 6 -0.000039279 -0.000013284 -0.000022060 4 6 0.000004887 0.000003703 -0.000004797 5 6 0.000005586 0.000010379 0.000000701 6 6 0.000013820 0.000096346 -0.000036960 7 1 0.000000121 -0.000019866 -0.000027262 8 1 0.000038130 -0.000042847 0.000030422 9 1 0.000025639 0.000008277 0.000001243 10 1 0.000002342 0.000008659 0.000002888 11 1 -0.000009796 0.000007895 0.000015559 12 6 -0.000016513 0.000004170 0.000016403 13 1 -0.000003574 -0.000009836 0.000002299 14 1 -0.000001939 0.000025716 -0.000000700 15 1 -0.000016722 0.000009301 0.000027587 16 1 -0.000011135 -0.000023843 0.000002679 17 1 -0.000011104 0.000002650 -0.000007944 18 1 0.000001737 -0.000045579 -0.000008662 19 1 0.000017488 0.000076743 0.000002439 20 1 -0.000001369 0.000065979 0.000085474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166768 RMS 0.000042011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095758 RMS 0.000017200 Search for a saddle point. Step number 26 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00070 0.00213 0.00291 0.00399 0.00827 Eigenvalues --- 0.01632 0.02695 0.02741 0.02912 0.03525 Eigenvalues --- 0.03694 0.03776 0.03970 0.04122 0.04347 Eigenvalues --- 0.04496 0.04525 0.05199 0.05447 0.06214 Eigenvalues --- 0.06927 0.07289 0.07695 0.09020 0.10003 Eigenvalues --- 0.10907 0.11057 0.11635 0.12201 0.13670 Eigenvalues --- 0.14597 0.14975 0.16038 0.19149 0.19962 Eigenvalues --- 0.24589 0.24857 0.25282 0.28938 0.29313 Eigenvalues --- 0.29815 0.32200 0.32364 0.32550 0.32708 Eigenvalues --- 0.33010 0.33244 0.33740 0.33847 0.33987 Eigenvalues --- 0.34196 0.35382 0.35468 0.40391 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D1 D13 1 0.50516 -0.36129 0.31958 -0.22784 -0.20390 D5 D6 D22 D10 D12 1 0.19147 0.18362 -0.17258 -0.16751 -0.16218 RFO step: Lambda0=1.447619842D-06 Lambda=-1.84154794D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00315888 RMS(Int)= 0.00001868 Iteration 2 RMS(Cart)= 0.00001174 RMS(Int)= 0.00001043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62603 -0.00008 0.00000 0.00026 0.00030 2.62633 R2 2.82372 0.00004 0.00000 0.00235 0.00236 2.82608 R3 2.05192 -0.00001 0.00000 0.00000 0.00000 2.05192 R4 2.44951 -0.00001 0.00000 -0.01663 -0.01664 2.43288 R5 2.82067 -0.00003 0.00000 -0.00283 -0.00283 2.81783 R6 2.05245 -0.00000 0.00000 0.00011 0.00011 2.05256 R7 2.53986 -0.00010 0.00000 0.02274 0.02271 2.56258 R8 2.90764 0.00001 0.00000 -0.00000 -0.00001 2.90763 R9 2.06917 -0.00001 0.00000 0.00033 0.00033 2.06950 R10 2.07193 -0.00001 0.00000 0.00043 0.00043 2.07236 R11 2.90065 -0.00001 0.00000 -0.00002 -0.00002 2.90063 R12 2.07069 0.00000 0.00000 -0.00002 -0.00002 2.07066 R13 2.88765 -0.00001 0.00000 -0.00004 -0.00004 2.88761 R14 2.89451 -0.00001 0.00000 0.00015 0.00015 2.89466 R15 2.07037 -0.00001 0.00000 -0.00000 -0.00000 2.07036 R16 2.06161 -0.00000 0.00000 0.00005 0.00005 2.06166 R17 2.07403 -0.00001 0.00000 -0.00055 -0.00055 2.07348 R18 2.06259 -0.00001 0.00000 -0.00007 -0.00007 2.06251 R19 2.06333 0.00000 0.00000 -0.00000 -0.00000 2.06333 R20 2.06447 -0.00000 0.00000 -0.00001 -0.00001 2.06446 R21 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 A1 2.13196 0.00003 0.00000 -0.00072 -0.00076 2.13121 A2 2.06092 -0.00002 0.00000 -0.00039 -0.00043 2.06049 A3 2.08677 -0.00000 0.00000 -0.00013 -0.00017 2.08660 A4 1.93231 0.00002 0.00000 -0.00004 -0.00006 1.93225 A5 1.78663 0.00002 0.00000 0.00011 0.00011 1.78675 A6 2.14671 -0.00001 0.00000 0.00038 0.00037 2.14708 A7 2.05862 0.00001 0.00000 0.00028 0.00025 2.05887 A8 2.07709 -0.00001 0.00000 -0.00022 -0.00024 2.07685 A9 1.96942 -0.00002 0.00000 0.00271 0.00268 1.97210 A10 1.76863 -0.00001 0.00000 -0.00128 -0.00126 1.76736 A11 1.98773 0.00001 0.00000 0.00080 0.00080 1.98853 A12 1.84705 0.00000 0.00000 -0.00033 -0.00033 1.84672 A13 1.89444 -0.00001 0.00000 -0.00094 -0.00095 1.89350 A14 1.94370 -0.00000 0.00000 0.00123 0.00123 1.94493 A15 1.95153 0.00001 0.00000 0.00071 0.00071 1.95224 A16 1.82979 -0.00000 0.00000 -0.00176 -0.00176 1.82803 A17 1.92896 0.00000 0.00000 -0.00004 -0.00004 1.92892 A18 1.87145 -0.00000 0.00000 -0.00019 -0.00020 1.87125 A19 1.93519 -0.00000 0.00000 -0.00018 -0.00018 1.93501 A20 1.87804 0.00000 0.00000 0.00023 0.00023 1.87827 A21 1.95736 -0.00000 0.00000 0.00019 0.00019 1.95755 A22 1.88941 0.00000 0.00000 -0.00001 -0.00001 1.88941 A23 1.95646 -0.00001 0.00000 0.00046 0.00045 1.95691 A24 1.91208 -0.00000 0.00000 -0.00013 -0.00012 1.91196 A25 1.92030 0.00001 0.00000 -0.00045 -0.00046 1.91984 A26 1.90820 0.00000 0.00000 0.00035 0.00036 1.90856 A27 1.90321 0.00000 0.00000 -0.00010 -0.00010 1.90311 A28 1.86109 -0.00000 0.00000 -0.00015 -0.00015 1.86094 A29 1.97027 -0.00002 0.00000 -0.00056 -0.00055 1.96972 A30 1.83200 0.00001 0.00000 0.00205 0.00205 1.83405 A31 1.91036 0.00002 0.00000 -0.00057 -0.00059 1.90977 A32 1.94044 0.00002 0.00000 0.00011 0.00011 1.94054 A33 1.95696 -0.00002 0.00000 -0.00167 -0.00167 1.95529 A34 1.84574 0.00000 0.00000 0.00097 0.00098 1.84672 A35 1.93196 -0.00000 0.00000 -0.00017 -0.00017 1.93180 A36 1.94065 0.00000 0.00000 0.00009 0.00009 1.94074 A37 1.93577 -0.00001 0.00000 0.00003 0.00003 1.93581 A38 1.88400 0.00000 0.00000 -0.00000 -0.00000 1.88399 A39 1.88533 0.00000 0.00000 -0.00004 -0.00004 1.88530 A40 1.88406 0.00000 0.00000 0.00008 0.00008 1.88414 D1 0.00721 -0.00001 0.00000 -0.01142 -0.01142 -0.00420 D2 3.10611 0.00000 0.00000 0.00084 0.00084 3.10695 D3 -3.04364 0.00002 0.00000 0.00452 0.00452 -3.03912 D4 0.05526 0.00003 0.00000 0.01677 0.01678 0.07204 D5 0.27506 0.00001 0.00000 0.00751 0.00752 0.28258 D6 -1.84115 -0.00000 0.00000 0.00635 0.00636 -1.83480 D7 2.46792 -0.00002 0.00000 0.00446 0.00447 2.47239 D8 -2.95858 -0.00002 0.00000 -0.00867 -0.00866 -2.96724 D9 1.20839 -0.00003 0.00000 -0.00983 -0.00983 1.19857 D10 -0.76572 -0.00005 0.00000 -0.01172 -0.01171 -0.77743 D11 -0.88973 0.00002 0.00000 -0.00865 -0.00868 -0.89841 D12 -3.00594 0.00001 0.00000 -0.00982 -0.00984 -3.01578 D13 1.30313 -0.00001 0.00000 -0.01170 -0.01173 1.29140 D14 0.22875 0.00000 0.00000 0.00796 0.00796 0.23671 D15 2.36965 0.00001 0.00000 0.00977 0.00977 2.37942 D16 -1.95739 -0.00000 0.00000 0.00719 0.00718 -1.95021 D17 -2.86972 -0.00001 0.00000 -0.00443 -0.00443 -2.87415 D18 -0.72882 -0.00001 0.00000 -0.00262 -0.00262 -0.73144 D19 1.22732 -0.00001 0.00000 -0.00520 -0.00521 1.22211 D20 1.34499 0.00003 0.00000 -0.00482 -0.00480 1.34019 D21 -2.79730 0.00003 0.00000 -0.00300 -0.00299 -2.80029 D22 -0.84116 0.00003 0.00000 -0.00559 -0.00558 -0.84673 D23 -0.72690 0.00000 0.00000 -0.00151 -0.00150 -0.72840 D24 1.31531 0.00000 0.00000 -0.00136 -0.00136 1.31395 D25 -2.90861 0.00001 0.00000 -0.00159 -0.00158 -2.91020 D26 -2.81391 -0.00001 0.00000 -0.00254 -0.00253 -2.81644 D27 -0.77170 -0.00001 0.00000 -0.00239 -0.00239 -0.77409 D28 1.28757 -0.00000 0.00000 -0.00262 -0.00262 1.28495 D29 1.42857 -0.00000 0.00000 -0.00159 -0.00158 1.42699 D30 -2.81240 -0.00000 0.00000 -0.00144 -0.00144 -2.81384 D31 -0.75314 0.00000 0.00000 -0.00167 -0.00166 -0.75480 D32 1.02324 -0.00001 0.00000 -0.00169 -0.00169 1.02155 D33 -1.09833 -0.00001 0.00000 -0.00235 -0.00235 -1.10069 D34 -3.13898 -0.00001 0.00000 -0.00183 -0.00183 -3.14081 D35 -1.01489 -0.00001 0.00000 -0.00157 -0.00157 -1.01646 D36 -3.13647 -0.00001 0.00000 -0.00223 -0.00223 -3.13870 D37 1.10607 -0.00001 0.00000 -0.00171 -0.00171 1.10436 D38 -3.09088 -0.00001 0.00000 -0.00182 -0.00182 -3.09270 D39 1.07073 -0.00001 0.00000 -0.00248 -0.00248 1.06824 D40 -0.96992 -0.00001 0.00000 -0.00196 -0.00196 -0.97188 D41 -3.06778 -0.00002 0.00000 -0.00489 -0.00489 -3.07267 D42 -0.97375 -0.00001 0.00000 -0.00495 -0.00494 -0.97869 D43 1.12291 -0.00001 0.00000 -0.00476 -0.00476 1.11815 D44 1.04982 -0.00001 0.00000 -0.00484 -0.00484 1.04497 D45 -3.13934 -0.00001 0.00000 -0.00489 -0.00490 3.13895 D46 -1.04269 -0.00001 0.00000 -0.00471 -0.00471 -1.04740 D47 -1.01947 -0.00002 0.00000 -0.00524 -0.00524 -1.02471 D48 1.07456 -0.00001 0.00000 -0.00529 -0.00529 1.06927 D49 -3.11198 -0.00001 0.00000 -0.00510 -0.00510 -3.11708 D50 -0.78848 0.00000 0.00000 -0.00120 -0.00121 -0.78969 D51 1.26503 0.00001 0.00000 0.00111 0.00110 1.26613 D52 -2.95599 0.00001 0.00000 0.00132 0.00131 -2.95468 D53 1.33532 -0.00000 0.00000 -0.00082 -0.00082 1.33450 D54 -2.89436 0.00001 0.00000 0.00149 0.00149 -2.89287 D55 -0.83219 0.00001 0.00000 0.00170 0.00170 -0.83049 D56 -2.91922 -0.00000 0.00000 -0.00086 -0.00086 -2.92008 D57 -0.86571 0.00000 0.00000 0.00145 0.00145 -0.86426 D58 1.19646 0.00000 0.00000 0.00166 0.00166 1.19811 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.023004 0.001800 NO RMS Displacement 0.003159 0.001200 NO Predicted change in Energy=-1.958686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005893 -0.065379 -0.000328 2 6 0 0.017659 -0.056432 1.389388 3 6 0 1.273786 -0.000859 2.190972 4 6 0 2.520954 0.374536 1.371764 5 6 0 2.512393 -0.347555 0.017298 6 6 0 1.264604 -0.014176 -0.806264 7 1 0 1.310616 1.009259 -1.199198 8 1 0 1.164030 -0.663143 -1.678020 9 1 0 2.562355 -1.430043 0.178667 10 1 0 3.400124 -0.076123 -0.555856 11 1 0 2.467182 1.450960 1.174068 12 6 0 3.797122 0.096715 2.164964 13 1 0 4.676511 0.428467 1.609277 14 1 0 3.787872 0.619830 3.124000 15 1 0 3.907173 -0.972759 2.365370 16 1 0 1.086227 0.724629 2.989594 17 1 0 1.398712 -0.959540 2.708619 18 1 0 -0.937292 -0.062591 1.906874 19 1 0 -0.954768 -0.009104 -0.503307 20 1 0 -0.081442 -1.180424 0.637250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389794 0.000000 3 C 2.532491 1.491134 0.000000 4 C 2.898567 2.540183 1.538653 0.000000 5 C 2.522394 2.862006 2.525708 1.534948 0.000000 6 C 1.495496 2.525380 2.997279 2.544271 1.531787 7 H 2.072303 3.083539 3.537647 2.911638 2.182905 8 H 2.124442 3.330354 3.926801 3.495598 2.189014 9 H 2.903419 3.134985 2.784304 2.163723 1.095589 10 H 3.439408 3.901978 3.474484 2.166045 1.090985 11 H 3.120326 2.884225 2.136836 1.095749 2.138882 12 C 4.369002 3.861258 2.525356 1.528056 2.541727 13 H 4.964814 4.689177 3.478682 2.169274 2.796429 14 H 4.953211 4.204844 2.752531 2.176139 3.494893 15 H 4.651865 4.113455 2.812424 2.173490 2.801737 16 H 3.275800 2.076669 1.095130 2.190521 3.466709 17 H 3.174564 2.112648 1.096647 2.196899 2.976242 18 H 2.127681 1.086168 2.230110 3.526597 3.943606 19 H 1.085829 2.128414 3.496521 3.967835 3.522326 20 H 1.287423 1.356057 2.375304 3.119275 2.793920 6 7 8 9 10 6 C 0.000000 7 H 1.097239 0.000000 8 H 1.091436 1.745762 0.000000 9 H 2.158454 3.068478 2.447598 0.000000 10 H 2.151043 2.440898 2.569817 1.753419 0.000000 11 H 2.741264 2.676777 3.781804 3.049600 2.488976 12 C 3.905655 4.281709 4.720073 2.793029 2.755057 13 H 4.203793 4.422002 4.933098 3.157587 2.563508 14 H 4.713365 4.997849 5.620495 3.791946 3.765108 15 H 4.238078 4.834940 4.895886 2.607549 3.097517 16 H 3.871200 4.204444 4.870173 3.837040 4.308775 17 H 3.642265 4.376638 4.402900 2.824198 3.929742 18 H 3.494540 3.981161 4.198534 4.135717 4.987825 19 H 2.239960 2.579398 2.509387 3.854129 4.355724 20 H 2.292533 3.178849 2.679413 2.694860 3.842432 11 12 13 14 15 11 H 0.000000 12 C 2.141167 0.000000 13 H 2.473062 1.091867 0.000000 14 H 2.497445 1.092467 1.766546 0.000000 15 H 3.060586 1.093640 1.768330 1.768076 0.000000 16 H 2.393895 2.902283 3.857867 2.707016 3.350898 17 H 3.050735 2.676492 3.725464 2.893966 2.531871 18 H 3.797142 4.744120 5.643092 4.926893 4.950501 19 H 4.081067 5.450810 6.030405 6.003794 5.726814 20 H 3.702410 4.359846 5.115807 4.939275 4.351847 16 17 18 19 20 16 H 0.000000 17 H 1.735805 0.000000 18 H 2.426237 2.627590 0.000000 19 H 4.111494 4.093735 2.410838 0.000000 20 H 3.244411 2.555429 1.895779 1.853526 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.905016 0.080260 -0.066838 2 6 0 -1.174623 1.259864 0.014337 3 6 0 0.315766 1.291976 0.048833 4 6 0 0.978038 -0.041132 -0.340614 5 6 0 0.226187 -1.220411 0.291910 6 6 0 -1.245317 -1.260299 -0.131711 7 1 0 -1.348659 -1.579116 -1.176513 8 1 0 -1.821307 -1.977075 0.456251 9 1 0 0.287969 -1.151389 1.383576 10 1 0 0.703000 -2.160656 0.011130 11 1 0 0.893828 -0.139396 -1.428694 12 6 0 2.461341 -0.039727 0.026493 13 1 0 2.943672 -0.958356 -0.313579 14 1 0 2.981330 0.803703 -0.433640 15 1 0 2.595392 0.031830 1.109524 16 1 0 0.612557 2.099354 -0.628933 17 1 0 0.633425 1.630747 1.042292 18 1 0 -1.721839 2.198056 0.024883 19 1 0 -2.981951 0.153463 -0.184637 20 1 0 -1.715674 0.625650 1.083883 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3883868 2.2567698 1.6093220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.3331684826 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.905016 0.080260 -0.066838 2 C 2 1.9255 1.100 -1.174623 1.259864 0.014337 3 C 3 1.9255 1.100 0.315766 1.291976 0.048833 4 C 4 1.9255 1.100 0.978038 -0.041132 -0.340614 5 C 5 1.9255 1.100 0.226187 -1.220411 0.291910 6 C 6 1.9255 1.100 -1.245317 -1.260299 -0.131711 7 H 7 1.4430 1.100 -1.348659 -1.579116 -1.176513 8 H 8 1.4430 1.100 -1.821307 -1.977075 0.456251 9 H 9 1.4430 1.100 0.287969 -1.151389 1.383576 10 H 10 1.4430 1.100 0.703000 -2.160656 0.011130 11 H 11 1.4430 1.100 0.893828 -0.139396 -1.428694 12 C 12 1.9255 1.100 2.461341 -0.039727 0.026493 13 H 13 1.4430 1.100 2.943672 -0.958356 -0.313579 14 H 14 1.4430 1.100 2.981330 0.803703 -0.433640 15 H 15 1.4430 1.100 2.595392 0.031830 1.109524 16 H 16 1.4430 1.100 0.612557 2.099354 -0.628933 17 H 17 1.4430 1.100 0.633425 1.630747 1.042292 18 H 18 1.4430 1.100 -1.721839 2.198056 0.024883 19 H 19 1.4430 1.100 -2.981951 0.153463 -0.184637 20 H 20 1.4430 1.100 -1.715674 0.625650 1.083883 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.81D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000193 0.000097 -0.000001 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 5863212. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1365 227. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-15 for 1263 80. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.432499647 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.000020571 -0.000119225 0.000098297 2 6 -0.000014529 -0.000031406 -0.000075031 3 6 0.000000240 -0.000029065 0.000021224 4 6 -0.000015243 0.000010793 -0.000000535 5 6 0.000004954 -0.000002138 0.000004310 6 6 0.000016915 -0.000001435 -0.000019886 7 1 0.000006069 -0.000012148 -0.000004448 8 1 0.000017474 -0.000007619 0.000001856 9 1 0.000005244 -0.000000167 0.000006219 10 1 0.000006979 0.000002148 0.000008182 11 1 -0.000007540 0.000000935 0.000002939 12 6 -0.000004951 0.000005190 0.000010468 13 1 -0.000004002 0.000004623 0.000012906 14 1 -0.000010431 0.000008935 0.000007955 15 1 -0.000005764 0.000007191 0.000014640 16 1 -0.000015906 -0.000000161 -0.000011278 17 1 -0.000001076 0.000001923 -0.000008552 18 1 0.000000145 -0.000008754 -0.000018546 19 1 0.000011365 -0.000024493 -0.000006831 20 1 0.000030627 0.000194876 -0.000043891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194876 RMS 0.000035995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134103 RMS 0.000016164 Search for a saddle point. Step number 27 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00110 0.00194 0.00274 0.00402 0.00826 Eigenvalues --- 0.01627 0.02693 0.02715 0.02911 0.03514 Eigenvalues --- 0.03690 0.03775 0.03966 0.04118 0.04347 Eigenvalues --- 0.04496 0.04525 0.05206 0.05449 0.06211 Eigenvalues --- 0.06927 0.07289 0.07692 0.09023 0.10002 Eigenvalues --- 0.10889 0.11069 0.11628 0.12201 0.13799 Eigenvalues --- 0.14605 0.15000 0.16032 0.19154 0.19957 Eigenvalues --- 0.24586 0.24854 0.25281 0.28937 0.29309 Eigenvalues --- 0.29813 0.32200 0.32363 0.32550 0.32708 Eigenvalues --- 0.33010 0.33244 0.33740 0.33847 0.33987 Eigenvalues --- 0.34196 0.35382 0.35468 0.40372 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D1 D13 1 0.49763 -0.37622 0.31657 -0.23039 -0.20039 D5 D6 D22 D20 D15 1 0.19570 0.18835 -0.17838 -0.16003 0.15956 RFO step: Lambda0=3.072101848D-07 Lambda=-3.11203376D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117014 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62633 -0.00004 0.00000 -0.00030 -0.00030 2.62603 R2 2.82608 0.00001 0.00000 -0.00078 -0.00078 2.82530 R3 2.05192 -0.00001 0.00000 -0.00004 -0.00004 2.05188 R4 2.43288 -0.00013 0.00000 0.00509 0.00509 2.43797 R5 2.81783 0.00000 0.00000 0.00102 0.00102 2.81885 R6 2.05256 -0.00001 0.00000 -0.00005 -0.00005 2.05251 R7 2.56258 -0.00009 0.00000 -0.00891 -0.00891 2.55366 R8 2.90763 -0.00001 0.00000 -0.00002 -0.00002 2.90762 R9 2.06950 -0.00001 0.00000 -0.00014 -0.00014 2.06935 R10 2.07236 -0.00000 0.00000 -0.00018 -0.00018 2.07219 R11 2.90063 0.00000 0.00000 -0.00000 -0.00000 2.90063 R12 2.07066 -0.00000 0.00000 0.00002 0.00002 2.07068 R13 2.88761 0.00000 0.00000 0.00002 0.00002 2.88763 R14 2.89466 -0.00000 0.00000 -0.00003 -0.00003 2.89463 R15 2.07036 0.00000 0.00000 -0.00001 -0.00001 2.07035 R16 2.06166 -0.00000 0.00000 -0.00002 -0.00002 2.06164 R17 2.07348 -0.00001 0.00000 0.00014 0.00014 2.07362 R18 2.06251 -0.00000 0.00000 0.00004 0.00004 2.06255 R19 2.06333 -0.00000 0.00000 0.00001 0.00001 2.06334 R20 2.06446 -0.00000 0.00000 -0.00001 -0.00001 2.06446 R21 2.06668 0.00000 0.00000 -0.00000 -0.00000 2.06668 A1 2.13121 0.00000 0.00000 0.00038 0.00038 2.13158 A2 2.06049 -0.00000 0.00000 0.00010 0.00010 2.06058 A3 2.08660 0.00000 0.00000 -0.00001 -0.00001 2.08659 A4 1.93225 -0.00000 0.00000 0.00027 0.00027 1.93252 A5 1.78675 -0.00000 0.00000 0.00030 0.00030 1.78704 A6 2.14708 0.00002 0.00000 -0.00013 -0.00013 2.14694 A7 2.05887 -0.00001 0.00000 -0.00006 -0.00006 2.05881 A8 2.07685 -0.00000 0.00000 0.00010 0.00010 2.07694 A9 1.97210 0.00001 0.00000 -0.00121 -0.00122 1.97088 A10 1.76736 0.00001 0.00000 0.00021 0.00021 1.76757 A11 1.98853 -0.00001 0.00000 -0.00041 -0.00041 1.98812 A12 1.84672 -0.00000 0.00000 0.00013 0.00013 1.84685 A13 1.89350 0.00001 0.00000 0.00040 0.00040 1.89390 A14 1.94493 0.00001 0.00000 -0.00036 -0.00036 1.94456 A15 1.95224 -0.00000 0.00000 -0.00027 -0.00027 1.95197 A16 1.82803 0.00000 0.00000 0.00063 0.00063 1.82866 A17 1.92892 -0.00000 0.00000 0.00001 0.00001 1.92893 A18 1.87125 0.00000 0.00000 0.00007 0.00007 1.87132 A19 1.93501 -0.00000 0.00000 -0.00001 -0.00001 1.93500 A20 1.87827 0.00000 0.00000 0.00005 0.00005 1.87832 A21 1.95755 -0.00000 0.00000 -0.00012 -0.00012 1.95743 A22 1.88941 0.00000 0.00000 0.00002 0.00002 1.88942 A23 1.95691 0.00001 0.00000 0.00005 0.00004 1.95695 A24 1.91196 -0.00001 0.00000 -0.00003 -0.00003 1.91193 A25 1.91984 0.00000 0.00000 0.00014 0.00014 1.91999 A26 1.90856 -0.00000 0.00000 -0.00014 -0.00014 1.90842 A27 1.90311 -0.00000 0.00000 -0.00004 -0.00004 1.90307 A28 1.86094 0.00000 0.00000 0.00001 0.00001 1.86096 A29 1.96972 -0.00001 0.00000 0.00031 0.00031 1.97002 A30 1.83405 -0.00000 0.00000 -0.00068 -0.00068 1.83336 A31 1.90977 0.00001 0.00000 0.00013 0.00013 1.90990 A32 1.94054 0.00001 0.00000 0.00020 0.00020 1.94074 A33 1.95529 -0.00000 0.00000 0.00028 0.00028 1.95557 A34 1.84672 -0.00000 0.00000 -0.00033 -0.00033 1.84639 A35 1.93180 0.00000 0.00000 0.00005 0.00005 1.93185 A36 1.94074 0.00000 0.00000 -0.00003 -0.00003 1.94071 A37 1.93581 0.00000 0.00000 -0.00000 -0.00000 1.93580 A38 1.88399 -0.00000 0.00000 0.00001 0.00001 1.88401 A39 1.88530 -0.00000 0.00000 -0.00002 -0.00002 1.88527 A40 1.88414 -0.00000 0.00000 -0.00001 -0.00001 1.88413 D1 -0.00420 -0.00001 0.00000 0.00345 0.00345 -0.00075 D2 3.10695 0.00001 0.00000 -0.00004 -0.00004 3.10692 D3 -3.03912 -0.00002 0.00000 -0.00168 -0.00168 -3.04080 D4 0.07204 0.00000 0.00000 -0.00517 -0.00517 0.06687 D5 0.28258 -0.00000 0.00000 -0.00323 -0.00323 0.27935 D6 -1.83480 -0.00000 0.00000 -0.00320 -0.00319 -1.83799 D7 2.47239 -0.00001 0.00000 -0.00254 -0.00254 2.46985 D8 -2.96724 0.00001 0.00000 0.00198 0.00198 -2.96526 D9 1.19857 0.00000 0.00000 0.00201 0.00201 1.20058 D10 -0.77743 0.00000 0.00000 0.00267 0.00267 -0.77476 D11 -0.89841 0.00000 0.00000 0.00261 0.00260 -0.89580 D12 -3.01578 0.00000 0.00000 0.00264 0.00264 -3.01315 D13 1.29140 -0.00000 0.00000 0.00330 0.00330 1.29470 D14 0.23671 0.00002 0.00000 -0.00157 -0.00157 0.23514 D15 2.37942 0.00002 0.00000 -0.00219 -0.00219 2.37723 D16 -1.95021 0.00002 0.00000 -0.00123 -0.00123 -1.95145 D17 -2.87415 -0.00000 0.00000 0.00195 0.00195 -2.87220 D18 -0.73144 -0.00000 0.00000 0.00133 0.00133 -0.73011 D19 1.22211 0.00000 0.00000 0.00229 0.00229 1.22440 D20 1.34019 -0.00002 0.00000 0.00263 0.00264 1.34282 D21 -2.80029 -0.00002 0.00000 0.00201 0.00202 -2.79827 D22 -0.84673 -0.00001 0.00000 0.00297 0.00297 -0.84376 D23 -0.72840 -0.00001 0.00000 -0.00021 -0.00021 -0.72862 D24 1.31395 -0.00000 0.00000 -0.00012 -0.00012 1.31384 D25 -2.91020 -0.00000 0.00000 -0.00006 -0.00006 -2.91026 D26 -2.81644 -0.00000 0.00000 0.00017 0.00017 -2.81627 D27 -0.77409 0.00000 0.00000 0.00027 0.00027 -0.77382 D28 1.28495 0.00000 0.00000 0.00032 0.00032 1.28527 D29 1.42699 -0.00001 0.00000 -0.00021 -0.00021 1.42678 D30 -2.81384 -0.00000 0.00000 -0.00011 -0.00011 -2.81395 D31 -0.75480 -0.00000 0.00000 -0.00005 -0.00005 -0.75486 D32 1.02155 0.00000 0.00000 0.00029 0.00029 1.02184 D33 -1.10069 0.00000 0.00000 0.00046 0.00046 -1.10023 D34 -3.14081 0.00000 0.00000 0.00038 0.00038 -3.14044 D35 -1.01646 0.00000 0.00000 0.00018 0.00018 -1.01628 D36 -3.13870 0.00000 0.00000 0.00035 0.00035 -3.13835 D37 1.10436 0.00000 0.00000 0.00027 0.00027 1.10462 D38 -3.09270 -0.00000 0.00000 0.00020 0.00020 -3.09250 D39 1.06824 -0.00000 0.00000 0.00037 0.00037 1.06861 D40 -0.97188 -0.00000 0.00000 0.00028 0.00028 -0.97160 D41 -3.07267 -0.00000 0.00000 -0.00246 -0.00246 -3.07512 D42 -0.97869 -0.00000 0.00000 -0.00243 -0.00243 -0.98112 D43 1.11815 -0.00000 0.00000 -0.00246 -0.00246 1.11569 D44 1.04497 0.00000 0.00000 -0.00237 -0.00237 1.04260 D45 3.13895 0.00000 0.00000 -0.00234 -0.00234 3.13661 D46 -1.04740 0.00000 0.00000 -0.00238 -0.00238 -1.04977 D47 -1.02471 -0.00000 0.00000 -0.00237 -0.00237 -1.02708 D48 1.06927 -0.00000 0.00000 -0.00234 -0.00234 1.06693 D49 -3.11708 -0.00000 0.00000 -0.00238 -0.00238 -3.11945 D50 -0.78969 0.00001 0.00000 0.00140 0.00140 -0.78829 D51 1.26613 0.00000 0.00000 0.00087 0.00087 1.26700 D52 -2.95468 0.00000 0.00000 0.00078 0.00078 -2.95391 D53 1.33450 0.00000 0.00000 0.00130 0.00130 1.33580 D54 -2.89287 0.00000 0.00000 0.00077 0.00077 -2.89210 D55 -0.83049 0.00000 0.00000 0.00067 0.00067 -0.82982 D56 -2.92008 0.00000 0.00000 0.00121 0.00121 -2.91887 D57 -0.86426 -0.00000 0.00000 0.00068 0.00068 -0.86358 D58 1.19811 0.00000 0.00000 0.00059 0.00059 1.19870 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008264 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-1.943575D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006209 -0.063797 -0.000835 2 6 0 0.017423 -0.057447 1.388741 3 6 0 1.273731 -0.001891 2.191043 4 6 0 2.520675 0.374400 1.371921 5 6 0 2.512461 -0.347268 0.017229 6 6 0 1.264717 -0.014002 -0.806415 7 1 0 1.310715 1.009303 -1.199900 8 1 0 1.163778 -0.663116 -1.678044 9 1 0 2.562514 -1.429790 0.178296 10 1 0 3.400174 -0.075586 -0.555814 11 1 0 2.466456 1.450881 1.174611 12 6 0 3.797016 0.096780 2.164935 13 1 0 4.676443 0.426874 1.608312 14 1 0 3.788649 0.621438 3.123132 15 1 0 3.906259 -0.972460 2.367017 16 1 0 1.086054 0.723504 2.989618 17 1 0 1.399347 -0.960713 2.708064 18 1 0 -0.937760 -0.062350 1.905755 19 1 0 -0.954354 -0.009310 -0.504157 20 1 0 -0.080795 -1.179182 0.641622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389635 0.000000 3 C 2.532740 1.491671 0.000000 4 C 2.898106 2.540285 1.538644 0.000000 5 C 2.522297 2.861862 2.525709 1.534948 0.000000 6 C 1.495086 2.525141 2.997495 2.544295 1.531771 7 H 2.071482 3.084091 3.538696 2.912279 2.183090 8 H 2.124189 3.329584 3.926721 3.495697 2.189213 9 H 2.903915 3.134644 2.784063 2.163699 1.095582 10 H 3.439061 3.901875 3.474538 2.166141 1.090974 11 H 3.119092 2.884210 2.136883 1.095757 2.138922 12 C 4.368817 3.861552 2.525349 1.528067 2.541633 13 H 4.963991 4.689269 3.478774 2.169325 2.795293 14 H 4.953339 4.206083 2.753569 2.176125 3.494807 15 H 4.652181 4.113067 2.811259 2.173497 2.802685 16 H 3.275472 2.077177 1.095054 2.190195 3.466452 17 H 3.175440 2.113342 1.096554 2.196629 2.975891 18 H 2.127479 1.086142 2.230636 3.526543 3.943569 19 H 1.085810 2.128317 3.496930 3.967711 3.522054 20 H 1.290118 1.351341 2.370962 3.116826 2.794088 6 7 8 9 10 6 C 0.000000 7 H 1.097315 0.000000 8 H 1.091455 1.745623 0.000000 9 H 2.158330 3.068484 2.447498 0.000000 10 H 2.150994 2.440834 2.570226 1.753414 0.000000 11 H 2.741263 2.677504 3.782009 3.049612 2.489237 12 C 3.905603 4.282114 4.720155 2.793053 2.754935 13 H 4.202994 4.421923 4.932244 3.156080 2.562181 14 H 4.713317 4.997919 5.620615 3.792493 3.764491 15 H 4.238757 4.836024 4.896878 2.608698 3.098943 16 H 3.871137 4.205260 4.869889 3.836684 4.308571 17 H 3.642245 4.377327 4.402499 2.823600 3.929333 18 H 3.494154 3.981102 4.197737 4.135932 4.987703 19 H 2.239566 2.579179 2.508377 3.853812 4.355339 20 H 2.294528 3.180719 2.682562 2.695285 3.843036 11 12 13 14 15 11 H 0.000000 12 C 2.141196 0.000000 13 H 2.474012 1.091871 0.000000 14 H 2.496578 1.092464 1.766554 0.000000 15 H 3.060629 1.093639 1.768319 1.768065 0.000000 16 H 2.393499 2.902103 3.858353 2.707815 3.349251 17 H 3.050571 2.676209 3.724810 2.895556 2.530031 18 H 3.796462 4.744534 5.643323 4.928338 4.950312 19 H 4.080730 5.450763 6.029814 6.004260 5.726854 20 H 3.699972 4.357290 5.113240 4.936873 4.349290 16 17 18 19 20 16 H 0.000000 17 H 1.736091 0.000000 18 H 2.426551 2.629226 0.000000 19 H 4.111781 4.094318 2.410554 0.000000 20 H 3.239573 2.551221 1.892019 1.855941 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.904849 0.079977 -0.068140 2 6 0 -1.175015 1.259607 0.014933 3 6 0 0.315908 1.292097 0.049220 4 6 0 0.977879 -0.041033 -0.340629 5 6 0 0.226220 -1.220302 0.292139 6 6 0 -1.245375 -1.260326 -0.131097 7 1 0 -1.349238 -1.580076 -1.175641 8 1 0 -1.821590 -1.976480 0.457438 9 1 0 0.288120 -1.151095 1.383780 10 1 0 0.702942 -2.160611 0.011461 11 1 0 0.893289 -0.139221 -1.428695 12 6 0 2.461309 -0.039857 0.026009 13 1 0 2.942934 -0.959574 -0.312133 14 1 0 2.981717 0.802193 -0.436165 15 1 0 2.595751 0.034039 1.108834 16 1 0 0.612535 2.099151 -0.628879 17 1 0 0.634033 1.630389 1.042591 18 1 0 -1.722500 2.197629 0.023857 19 1 0 -2.981997 0.152826 -0.184019 20 1 0 -1.712458 0.629849 1.082960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3886138 2.2568275 1.6093808 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.3416478884 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.904849 0.079977 -0.068140 2 C 2 1.9255 1.100 -1.175015 1.259607 0.014933 3 C 3 1.9255 1.100 0.315908 1.292097 0.049220 4 C 4 1.9255 1.100 0.977879 -0.041033 -0.340629 5 C 5 1.9255 1.100 0.226220 -1.220302 0.292139 6 C 6 1.9255 1.100 -1.245375 -1.260326 -0.131097 7 H 7 1.4430 1.100 -1.349238 -1.580076 -1.175641 8 H 8 1.4430 1.100 -1.821590 -1.976480 0.457438 9 H 9 1.4430 1.100 0.288120 -1.151095 1.383780 10 H 10 1.4430 1.100 0.702942 -2.160611 0.011461 11 H 11 1.4430 1.100 0.893289 -0.139221 -1.428695 12 C 12 1.9255 1.100 2.461309 -0.039857 0.026009 13 H 13 1.4430 1.100 2.942934 -0.959574 -0.312133 14 H 14 1.4430 1.100 2.981717 0.802193 -0.436165 15 H 15 1.4430 1.100 2.595751 0.034039 1.108834 16 H 16 1.4430 1.100 0.612535 2.099151 -0.628879 17 H 17 1.4430 1.100 0.634033 1.630389 1.042591 18 H 18 1.4430 1.100 -1.722500 2.197629 0.023857 19 H 19 1.4430 1.100 -2.981997 0.152826 -0.184019 20 H 20 1.4430 1.100 -1.712458 0.629849 1.082960 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.78D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000127 -0.000046 0.000013 Ang= 0.02 deg. 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. Inv3: Mode=1 IEnd= 5871603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1390 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1393. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1266 54. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.432499588 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000004609 -0.000002425 0.000003015 2 6 -0.000001775 -0.000041062 -0.000006889 3 6 -0.000016523 0.000024309 0.000008922 4 6 -0.000000062 0.000002172 0.000005791 5 6 0.000004066 -0.000001631 0.000009408 6 6 0.000009415 -0.000015029 -0.000008503 7 1 0.000008550 -0.000004018 -0.000003767 8 1 0.000013909 -0.000006435 0.000000159 9 1 0.000007990 0.000000948 0.000003782 10 1 0.000007243 0.000004665 0.000009217 11 1 -0.000003827 0.000000588 -0.000006980 12 6 -0.000005619 0.000008698 0.000009605 13 1 -0.000004957 0.000015321 0.000016571 14 1 -0.000015850 0.000002687 0.000011829 15 1 -0.000000652 0.000006673 0.000005486 16 1 -0.000007606 -0.000003092 -0.000002225 17 1 -0.000006399 -0.000003418 -0.000008577 18 1 -0.000004845 0.000006882 -0.000011994 19 1 0.000004206 -0.000016494 -0.000012744 20 1 0.000008127 0.000020661 -0.000022107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041062 RMS 0.000010757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020089 RMS 0.000003101 Search for a saddle point. Step number 28 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00123 0.00236 0.00302 0.00397 0.00824 Eigenvalues --- 0.01618 0.02689 0.02706 0.02909 0.03510 Eigenvalues --- 0.03687 0.03773 0.03964 0.04117 0.04347 Eigenvalues --- 0.04496 0.04525 0.05209 0.05450 0.06209 Eigenvalues --- 0.06927 0.07289 0.07691 0.09024 0.10000 Eigenvalues --- 0.10894 0.11068 0.11628 0.12201 0.13804 Eigenvalues --- 0.14608 0.15010 0.16035 0.19154 0.19957 Eigenvalues --- 0.24586 0.24855 0.25281 0.28937 0.29306 Eigenvalues --- 0.29810 0.32200 0.32363 0.32550 0.32708 Eigenvalues --- 0.33010 0.33244 0.33740 0.33847 0.33987 Eigenvalues --- 0.34196 0.35382 0.35468 0.40370 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D1 D5 1 0.48476 -0.36998 0.32406 -0.23339 0.20820 D6 D22 D13 D19 D20 1 0.19977 -0.19222 -0.18110 -0.17054 -0.16559 RFO step: Lambda0=2.761007136D-10 Lambda=-8.61970801D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048651 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62603 0.00000 0.00000 0.00004 0.00004 2.62607 R2 2.82530 0.00000 0.00000 0.00007 0.00007 2.82537 R3 2.05188 0.00000 0.00000 0.00001 0.00001 2.05190 R4 2.43797 -0.00002 0.00000 -0.00044 -0.00044 2.43753 R5 2.81885 -0.00000 0.00000 -0.00008 -0.00008 2.81877 R6 2.05251 0.00000 0.00000 0.00000 0.00000 2.05251 R7 2.55366 -0.00001 0.00000 0.00075 0.00075 2.55441 R8 2.90762 0.00000 0.00000 0.00000 0.00000 2.90762 R9 2.06935 -0.00000 0.00000 -0.00001 -0.00001 2.06934 R10 2.07219 0.00000 0.00000 0.00003 0.00003 2.07221 R11 2.90063 0.00000 0.00000 0.00000 0.00000 2.90063 R12 2.07068 -0.00000 0.00000 0.00000 0.00000 2.07068 R13 2.88763 0.00000 0.00000 -0.00000 -0.00000 2.88763 R14 2.89463 0.00000 0.00000 0.00001 0.00001 2.89464 R15 2.07035 0.00000 0.00000 -0.00000 -0.00000 2.07035 R16 2.06164 -0.00000 0.00000 0.00000 0.00000 2.06165 R17 2.07362 0.00000 0.00000 -0.00001 -0.00001 2.07362 R18 2.06255 -0.00000 0.00000 -0.00001 -0.00001 2.06255 R19 2.06334 0.00000 0.00000 -0.00000 -0.00000 2.06333 R20 2.06446 -0.00000 0.00000 0.00000 0.00000 2.06446 R21 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 A1 2.13158 -0.00000 0.00000 0.00000 0.00000 2.13159 A2 2.06058 -0.00000 0.00000 -0.00002 -0.00002 2.06056 A3 2.08659 0.00000 0.00000 -0.00000 -0.00000 2.08659 A4 1.93252 -0.00000 0.00000 -0.00006 -0.00006 1.93246 A5 1.78704 -0.00000 0.00000 -0.00011 -0.00011 1.78693 A6 2.14694 0.00000 0.00000 -0.00001 -0.00001 2.14694 A7 2.05881 -0.00000 0.00000 -0.00000 -0.00000 2.05881 A8 2.07694 -0.00000 0.00000 0.00001 0.00001 2.07695 A9 1.97088 0.00000 0.00000 0.00015 0.00015 1.97103 A10 1.76757 0.00000 0.00000 0.00013 0.00013 1.76770 A11 1.98812 -0.00000 0.00000 -0.00003 -0.00003 1.98810 A12 1.84685 0.00000 0.00000 0.00013 0.00013 1.84698 A13 1.89390 -0.00000 0.00000 -0.00010 -0.00010 1.89380 A14 1.94456 -0.00000 0.00000 0.00008 0.00008 1.94464 A15 1.95197 -0.00000 0.00000 -0.00006 -0.00006 1.95191 A16 1.82866 0.00000 0.00000 -0.00001 -0.00001 1.82865 A17 1.92893 -0.00000 0.00000 -0.00003 -0.00003 1.92890 A18 1.87132 -0.00000 0.00000 0.00001 0.00001 1.87133 A19 1.93500 0.00000 0.00000 0.00002 0.00002 1.93502 A20 1.87832 0.00000 0.00000 -0.00001 -0.00001 1.87831 A21 1.95743 -0.00000 0.00000 -0.00001 -0.00001 1.95742 A22 1.88942 0.00000 0.00000 0.00002 0.00002 1.88945 A23 1.95695 0.00000 0.00000 0.00002 0.00002 1.95697 A24 1.91193 -0.00000 0.00000 -0.00001 -0.00001 1.91192 A25 1.91999 -0.00000 0.00000 -0.00002 -0.00002 1.91997 A26 1.90842 -0.00000 0.00000 0.00002 0.00002 1.90843 A27 1.90307 -0.00000 0.00000 -0.00001 -0.00001 1.90306 A28 1.86096 0.00000 0.00000 -0.00000 -0.00000 1.86096 A29 1.97002 -0.00000 0.00000 -0.00000 -0.00000 1.97002 A30 1.83336 -0.00000 0.00000 0.00004 0.00004 1.83340 A31 1.90990 0.00000 0.00000 -0.00001 -0.00001 1.90989 A32 1.94074 -0.00000 0.00000 -0.00003 -0.00003 1.94071 A33 1.95557 0.00000 0.00000 -0.00001 -0.00001 1.95556 A34 1.84639 0.00000 0.00000 0.00002 0.00002 1.84642 A35 1.93185 0.00000 0.00000 -0.00000 -0.00000 1.93185 A36 1.94071 -0.00000 0.00000 0.00001 0.00001 1.94072 A37 1.93580 -0.00000 0.00000 -0.00001 -0.00001 1.93579 A38 1.88401 0.00000 0.00000 -0.00000 -0.00000 1.88400 A39 1.88527 -0.00000 0.00000 0.00000 0.00000 1.88528 A40 1.88413 0.00000 0.00000 -0.00000 -0.00000 1.88413 D1 -0.00075 0.00000 0.00000 -0.00015 -0.00015 -0.00091 D2 3.10692 -0.00000 0.00000 -0.00013 -0.00013 3.10678 D3 -3.04080 -0.00000 0.00000 0.00012 0.00012 -3.04068 D4 0.06687 -0.00001 0.00000 0.00013 0.00013 0.06701 D5 0.27935 -0.00000 0.00000 -0.00011 -0.00011 0.27924 D6 -1.83799 -0.00000 0.00000 -0.00010 -0.00010 -1.83810 D7 2.46985 -0.00000 0.00000 -0.00014 -0.00014 2.46971 D8 -2.96526 0.00000 0.00000 -0.00039 -0.00039 -2.96565 D9 1.20058 0.00000 0.00000 -0.00038 -0.00038 1.20020 D10 -0.77476 0.00000 0.00000 -0.00041 -0.00041 -0.77517 D11 -0.89580 -0.00000 0.00000 -0.00059 -0.00059 -0.89639 D12 -3.01315 -0.00000 0.00000 -0.00058 -0.00058 -3.01372 D13 1.29470 -0.00000 0.00000 -0.00062 -0.00062 1.29408 D14 0.23514 -0.00000 0.00000 0.00035 0.00035 0.23548 D15 2.37723 0.00000 0.00000 0.00052 0.00052 2.37774 D16 -1.95145 0.00000 0.00000 0.00052 0.00052 -1.95093 D17 -2.87220 0.00000 0.00000 0.00033 0.00033 -2.87187 D18 -0.73011 0.00000 0.00000 0.00050 0.00050 -0.72961 D19 1.22440 0.00001 0.00000 0.00050 0.00050 1.22491 D20 1.34282 -0.00001 0.00000 0.00001 0.00001 1.34283 D21 -2.79827 -0.00001 0.00000 0.00018 0.00018 -2.79809 D22 -0.84376 -0.00000 0.00000 0.00018 0.00018 -0.84358 D23 -0.72862 0.00000 0.00000 -0.00028 -0.00028 -0.72890 D24 1.31384 0.00000 0.00000 -0.00030 -0.00030 1.31354 D25 -2.91026 0.00000 0.00000 -0.00026 -0.00026 -2.91051 D26 -2.81627 -0.00000 0.00000 -0.00048 -0.00048 -2.81675 D27 -0.77382 -0.00000 0.00000 -0.00050 -0.00050 -0.77432 D28 1.28527 -0.00000 0.00000 -0.00046 -0.00046 1.28482 D29 1.42678 -0.00000 0.00000 -0.00048 -0.00048 1.42630 D30 -2.81395 -0.00000 0.00000 -0.00050 -0.00050 -2.81445 D31 -0.75486 -0.00000 0.00000 -0.00046 -0.00046 -0.75531 D32 1.02184 -0.00000 0.00000 0.00004 0.00004 1.02189 D33 -1.10023 -0.00000 0.00000 0.00001 0.00001 -1.10021 D34 -3.14044 -0.00000 0.00000 0.00003 0.00003 -3.14041 D35 -1.01628 0.00000 0.00000 0.00006 0.00006 -1.01622 D36 -3.13835 0.00000 0.00000 0.00003 0.00003 -3.13833 D37 1.10462 0.00000 0.00000 0.00004 0.00004 1.10467 D38 -3.09250 0.00000 0.00000 0.00004 0.00004 -3.09246 D39 1.06861 0.00000 0.00000 0.00001 0.00001 1.06862 D40 -0.97160 0.00000 0.00000 0.00003 0.00003 -0.97157 D41 -3.07512 0.00000 0.00000 0.00142 0.00142 -3.07370 D42 -0.98112 0.00000 0.00000 0.00143 0.00143 -0.97969 D43 1.11569 0.00000 0.00000 0.00143 0.00143 1.11711 D44 1.04260 0.00000 0.00000 0.00146 0.00146 1.04406 D45 3.13661 0.00000 0.00000 0.00146 0.00146 3.13807 D46 -1.04977 0.00000 0.00000 0.00146 0.00146 -1.04832 D47 -1.02708 0.00000 0.00000 0.00146 0.00146 -1.02562 D48 1.06693 0.00000 0.00000 0.00147 0.00147 1.06839 D49 -3.11945 0.00000 0.00000 0.00146 0.00146 -3.11799 D50 -0.78829 0.00000 0.00000 0.00016 0.00016 -0.78813 D51 1.26700 0.00000 0.00000 0.00019 0.00019 1.26719 D52 -2.95391 0.00000 0.00000 0.00019 0.00019 -2.95372 D53 1.33580 0.00000 0.00000 0.00017 0.00017 1.33597 D54 -2.89210 0.00000 0.00000 0.00020 0.00020 -2.89190 D55 -0.82982 0.00000 0.00000 0.00020 0.00020 -0.82962 D56 -2.91887 0.00000 0.00000 0.00018 0.00018 -2.91869 D57 -0.86358 0.00000 0.00000 0.00021 0.00021 -0.86337 D58 1.19870 0.00000 0.00000 0.00021 0.00021 1.19891 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002717 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-4.296051D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006196 -0.063756 -0.000773 2 6 0 0.017438 -0.057182 1.388822 3 6 0 1.273747 -0.001862 2.191063 4 6 0 2.520678 0.374405 1.371908 5 6 0 2.512462 -0.347421 0.017300 6 6 0 1.264724 -0.014267 -0.806411 7 1 0 1.310838 1.008923 -1.200169 8 1 0 1.163714 -0.663621 -1.677849 9 1 0 2.562543 -1.429919 0.178502 10 1 0 3.400177 -0.075786 -0.555767 11 1 0 2.466403 1.450859 1.174462 12 6 0 3.797048 0.096913 2.164916 13 1 0 4.676346 0.428311 1.608865 14 1 0 3.788053 0.620497 3.123695 15 1 0 3.907075 -0.972467 2.365836 16 1 0 1.086242 0.723293 2.989887 17 1 0 1.399286 -0.960876 2.707779 18 1 0 -0.937741 -0.061739 1.905852 19 1 0 -0.954371 -0.008959 -0.504067 20 1 0 -0.081144 -1.179080 0.641280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389655 0.000000 3 C 2.532717 1.491631 0.000000 4 C 2.898078 2.540229 1.538645 0.000000 5 C 2.522333 2.861898 2.525683 1.534948 0.000000 6 C 1.495123 2.525195 2.997513 2.544319 1.531777 7 H 2.071541 3.084208 3.538858 2.912371 2.183071 8 H 2.124210 3.329592 3.926641 3.495692 2.189208 9 H 2.904040 3.134779 2.784016 2.163691 1.095581 10 H 3.439080 3.901884 3.474513 2.166130 1.090976 11 H 3.118950 2.884019 2.136891 1.095757 2.138915 12 C 4.368819 3.861544 2.525370 1.528066 2.541623 13 H 4.964208 4.689301 3.478747 2.169322 2.795932 14 H 4.953074 4.205541 2.752974 2.176134 3.494809 15 H 4.652251 4.113585 2.811945 2.173489 2.802008 16 H 3.275667 2.077233 1.095047 2.190248 3.466527 17 H 3.175180 2.113247 1.096568 2.196599 2.975595 18 H 2.127496 1.086144 2.230608 3.526469 3.943622 19 H 1.085816 2.128324 3.496896 3.967645 3.522117 20 H 1.289886 1.351737 2.371371 3.117148 2.794244 6 7 8 9 10 6 C 0.000000 7 H 1.097310 0.000000 8 H 1.091452 1.745631 0.000000 9 H 2.158347 3.068461 2.447443 0.000000 10 H 2.150993 2.440735 2.570290 1.753414 0.000000 11 H 2.741256 2.677594 3.782024 3.049601 2.489231 12 C 3.905612 4.282148 4.720138 2.793038 2.754894 13 H 4.203403 4.422038 4.932889 3.157075 2.562879 14 H 4.713369 4.998326 5.620582 3.792129 3.764797 15 H 4.238315 4.835570 4.896203 2.607960 3.097861 16 H 3.871399 4.205781 4.870040 3.836623 4.308652 17 H 3.641937 4.377212 4.401997 2.823191 3.929081 18 H 3.494206 3.981180 4.197772 4.136139 4.987715 19 H 2.239603 2.579111 2.508511 3.854052 4.355368 20 H 2.294332 3.180551 2.682112 2.695583 3.843147 11 12 13 14 15 11 H 0.000000 12 C 2.141211 0.000000 13 H 2.473491 1.091870 0.000000 14 H 2.497152 1.092465 1.766553 0.000000 15 H 3.060624 1.093640 1.768322 1.768064 0.000000 16 H 2.393734 2.901965 3.857859 2.707074 3.349946 17 H 3.050617 2.676357 3.725127 2.894812 2.531020 18 H 3.796193 4.744525 5.643255 4.927648 4.951086 19 H 4.080468 5.450749 6.029980 6.003953 5.726984 20 H 3.700116 4.357752 5.114063 4.936755 4.350020 16 17 18 19 20 16 H 0.000000 17 H 1.736089 0.000000 18 H 2.426503 2.629302 0.000000 19 H 4.111935 4.094117 2.410555 0.000000 20 H 3.240027 2.551412 1.892447 1.855675 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.904840 0.079994 -0.068194 2 6 0 -1.174987 1.259638 0.014842 3 6 0 0.315891 1.292094 0.049390 4 6 0 0.977867 -0.040989 -0.340622 5 6 0 0.226255 -1.220300 0.292126 6 6 0 -1.245368 -1.260357 -0.131033 7 1 0 -1.349256 -1.580256 -1.175524 8 1 0 -1.821554 -1.976419 0.457638 9 1 0 0.288230 -1.151147 1.383765 10 1 0 0.702988 -2.160580 0.011365 11 1 0 0.893178 -0.139107 -1.428686 12 6 0 2.461320 -0.039849 0.025914 13 1 0 2.943234 -0.958900 -0.313622 14 1 0 2.981419 0.803061 -0.435038 15 1 0 2.595801 0.032488 1.108842 16 1 0 0.612773 2.099366 -0.628327 17 1 0 0.633756 1.630020 1.042984 18 1 0 -1.722459 2.197672 0.023550 19 1 0 -2.981959 0.152875 -0.184388 20 1 0 -1.712973 0.629534 1.082893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3885677 2.2568250 1.6093708 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.3405808016 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.904840 0.079994 -0.068194 2 C 2 1.9255 1.100 -1.174987 1.259638 0.014842 3 C 3 1.9255 1.100 0.315891 1.292094 0.049390 4 C 4 1.9255 1.100 0.977867 -0.040989 -0.340622 5 C 5 1.9255 1.100 0.226255 -1.220300 0.292126 6 C 6 1.9255 1.100 -1.245368 -1.260357 -0.131033 7 H 7 1.4430 1.100 -1.349256 -1.580256 -1.175524 8 H 8 1.4430 1.100 -1.821554 -1.976419 0.457638 9 H 9 1.4430 1.100 0.288230 -1.151147 1.383765 10 H 10 1.4430 1.100 0.702988 -2.160580 0.011365 11 H 11 1.4430 1.100 0.893178 -0.139107 -1.428686 12 C 12 1.9255 1.100 2.461320 -0.039849 0.025914 13 H 13 1.4430 1.100 2.943234 -0.958900 -0.313622 14 H 14 1.4430 1.100 2.981419 0.803061 -0.435038 15 H 15 1.4430 1.100 2.595801 0.032488 1.108842 16 H 16 1.4430 1.100 0.612773 2.099366 -0.628327 17 H 17 1.4430 1.100 0.633756 1.630020 1.042984 18 H 18 1.4430 1.100 -1.722459 2.197672 0.023550 19 H 19 1.4430 1.100 -2.981959 0.152875 -0.184388 20 H 20 1.4430 1.100 -1.712973 0.629534 1.082893 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.78D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000043 0.000003 -0.000006 Ang= -0.00 deg. 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. Inv3: Mode=1 IEnd= 5871603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 583. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1380 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1359. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1364 233. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.432499651 A.U. after 6 cycles NFock= 6 Conv=0.54D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000250 -0.000027610 0.000010760 2 6 -0.000005498 -0.000009441 -0.000021908 3 6 -0.000003427 -0.000007047 0.000000596 4 6 -0.000005209 0.000003916 0.000003879 5 6 0.000005387 -0.000000580 0.000004414 6 6 0.000009682 -0.000002489 -0.000003182 7 1 0.000007269 -0.000005711 -0.000004261 8 1 0.000014706 -0.000006685 -0.000000934 9 1 0.000007622 0.000001171 0.000005146 10 1 0.000007636 0.000002995 0.000008522 11 1 -0.000005321 0.000002028 -0.000000432 12 6 -0.000006644 0.000007678 0.000010021 13 1 -0.000004694 0.000010095 0.000014083 14 1 -0.000013004 0.000007502 0.000009590 15 1 -0.000003810 0.000007644 0.000010670 16 1 -0.000013386 0.000000407 -0.000005021 17 1 -0.000004204 0.000001746 -0.000002608 18 1 -0.000004201 -0.000008014 -0.000014670 19 1 0.000008210 -0.000011391 -0.000012440 20 1 0.000008635 0.000033787 -0.000012225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033787 RMS 0.000009709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025286 RMS 0.000003154 Search for a saddle point. Step number 29 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00114 0.00204 0.00276 0.00395 0.00822 Eigenvalues --- 0.01615 0.02687 0.02698 0.02920 0.03504 Eigenvalues --- 0.03685 0.03771 0.03963 0.04115 0.04347 Eigenvalues --- 0.04496 0.04525 0.05204 0.05444 0.06207 Eigenvalues --- 0.06927 0.07289 0.07688 0.09024 0.09998 Eigenvalues --- 0.10893 0.11068 0.11625 0.12201 0.13708 Eigenvalues --- 0.14601 0.14997 0.16033 0.19155 0.19955 Eigenvalues --- 0.24585 0.24854 0.25279 0.28936 0.29303 Eigenvalues --- 0.29807 0.32200 0.32363 0.32550 0.32708 Eigenvalues --- 0.33010 0.33244 0.33740 0.33846 0.33987 Eigenvalues --- 0.34196 0.35382 0.35468 0.40360 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D1 D5 1 0.49462 -0.36684 0.32535 -0.23493 0.20359 D6 D13 D22 D20 D19 1 0.19471 -0.19089 -0.18226 -0.15859 -0.15826 RFO step: Lambda0=1.677589347D-09 Lambda=-1.65846745D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023106 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62607 -0.00001 0.00000 -0.00003 -0.00003 2.62604 R2 2.82537 0.00000 0.00000 -0.00005 -0.00005 2.82533 R3 2.05190 -0.00000 0.00000 -0.00000 -0.00000 2.05189 R4 2.43753 -0.00003 0.00000 0.00022 0.00022 2.43775 R5 2.81877 0.00000 0.00000 0.00008 0.00008 2.81886 R6 2.05251 -0.00000 0.00000 -0.00000 -0.00000 2.05251 R7 2.55441 -0.00002 0.00000 -0.00067 -0.00067 2.55374 R8 2.90762 -0.00000 0.00000 -0.00001 -0.00001 2.90760 R9 2.06934 -0.00000 0.00000 -0.00002 -0.00002 2.06932 R10 2.07221 -0.00000 0.00000 -0.00001 -0.00001 2.07220 R11 2.90063 -0.00000 0.00000 -0.00000 -0.00000 2.90063 R12 2.07068 0.00000 0.00000 0.00000 0.00000 2.07068 R13 2.88763 -0.00000 0.00000 -0.00000 -0.00000 2.88763 R14 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R15 2.07035 -0.00000 0.00000 -0.00000 -0.00000 2.07034 R16 2.06165 0.00000 0.00000 0.00000 0.00000 2.06165 R17 2.07362 -0.00000 0.00000 0.00000 0.00000 2.07362 R18 2.06255 0.00000 0.00000 0.00001 0.00001 2.06255 R19 2.06333 -0.00000 0.00000 -0.00000 -0.00000 2.06333 R20 2.06446 0.00000 0.00000 0.00000 0.00000 2.06446 R21 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 A1 2.13159 0.00000 0.00000 0.00005 0.00005 2.13163 A2 2.06056 -0.00000 0.00000 0.00001 0.00001 2.06056 A3 2.08659 0.00000 0.00000 -0.00002 -0.00002 2.08657 A4 1.93246 0.00000 0.00000 0.00003 0.00003 1.93249 A5 1.78693 -0.00000 0.00000 0.00002 0.00002 1.78695 A6 2.14694 0.00000 0.00000 -0.00003 -0.00003 2.14691 A7 2.05881 -0.00000 0.00000 -0.00001 -0.00001 2.05880 A8 2.07695 0.00000 0.00000 0.00003 0.00003 2.07699 A9 1.97103 0.00000 0.00000 -0.00010 -0.00010 1.97094 A10 1.76770 0.00000 0.00000 0.00001 0.00001 1.76771 A11 1.98810 -0.00000 0.00000 -0.00008 -0.00008 1.98802 A12 1.84698 -0.00000 0.00000 0.00004 0.00004 1.84701 A13 1.89380 0.00000 0.00000 0.00004 0.00004 1.89384 A14 1.94464 0.00000 0.00000 -0.00001 -0.00001 1.94463 A15 1.95191 -0.00000 0.00000 -0.00005 -0.00005 1.95187 A16 1.82865 0.00000 0.00000 0.00007 0.00007 1.82872 A17 1.92890 -0.00000 0.00000 -0.00003 -0.00003 1.92888 A18 1.87133 0.00000 0.00000 0.00002 0.00002 1.87134 A19 1.93502 -0.00000 0.00000 0.00000 0.00000 1.93502 A20 1.87831 0.00000 0.00000 0.00000 0.00000 1.87832 A21 1.95742 0.00000 0.00000 -0.00001 -0.00001 1.95741 A22 1.88945 -0.00000 0.00000 0.00001 0.00001 1.88946 A23 1.95697 -0.00000 0.00000 0.00001 0.00001 1.95698 A24 1.91192 -0.00000 0.00000 -0.00001 -0.00001 1.91191 A25 1.91997 0.00000 0.00000 0.00001 0.00001 1.91998 A26 1.90843 0.00000 0.00000 -0.00000 -0.00000 1.90843 A27 1.90306 0.00000 0.00000 -0.00001 -0.00001 1.90306 A28 1.86096 -0.00000 0.00000 0.00000 0.00000 1.86096 A29 1.97002 -0.00000 0.00000 0.00005 0.00005 1.97007 A30 1.83340 -0.00000 0.00000 -0.00004 -0.00004 1.83336 A31 1.90989 0.00000 0.00000 -0.00002 -0.00002 1.90987 A32 1.94071 0.00000 0.00000 0.00003 0.00003 1.94074 A33 1.95556 -0.00000 0.00000 -0.00000 -0.00000 1.95555 A34 1.84642 0.00000 0.00000 -0.00003 -0.00003 1.84639 A35 1.93185 -0.00000 0.00000 0.00000 0.00000 1.93185 A36 1.94072 0.00000 0.00000 0.00000 0.00000 1.94072 A37 1.93579 -0.00000 0.00000 -0.00000 -0.00000 1.93579 A38 1.88400 0.00000 0.00000 0.00000 0.00000 1.88400 A39 1.88528 0.00000 0.00000 -0.00000 -0.00000 1.88528 A40 1.88413 0.00000 0.00000 -0.00000 -0.00000 1.88413 D1 -0.00091 -0.00000 0.00000 0.00020 0.00020 -0.00070 D2 3.10678 0.00000 0.00000 0.00002 0.00002 3.10681 D3 -3.04068 -0.00000 0.00000 -0.00015 -0.00015 -3.04083 D4 0.06701 0.00000 0.00000 -0.00033 -0.00033 0.06668 D5 0.27924 -0.00000 0.00000 -0.00044 -0.00044 0.27880 D6 -1.83810 -0.00000 0.00000 -0.00048 -0.00048 -1.83857 D7 2.46971 -0.00000 0.00000 -0.00042 -0.00042 2.46930 D8 -2.96565 0.00000 0.00000 -0.00008 -0.00008 -2.96573 D9 1.20020 0.00000 0.00000 -0.00012 -0.00012 1.20008 D10 -0.77517 0.00000 0.00000 -0.00006 -0.00006 -0.77523 D11 -0.89639 0.00000 0.00000 -0.00005 -0.00005 -0.89644 D12 -3.01372 0.00000 0.00000 -0.00009 -0.00009 -3.01381 D13 1.29408 0.00000 0.00000 -0.00003 -0.00003 1.29406 D14 0.23548 0.00000 0.00000 0.00018 0.00018 0.23567 D15 2.37774 0.00000 0.00000 0.00015 0.00015 2.37790 D16 -1.95093 0.00000 0.00000 0.00027 0.00027 -1.95066 D17 -2.87187 -0.00000 0.00000 0.00037 0.00037 -2.87150 D18 -0.72961 -0.00000 0.00000 0.00033 0.00033 -0.72927 D19 1.22491 0.00000 0.00000 0.00045 0.00045 1.22536 D20 1.34283 -0.00000 0.00000 0.00041 0.00041 1.34324 D21 -2.79809 -0.00000 0.00000 0.00038 0.00038 -2.79771 D22 -0.84358 -0.00000 0.00000 0.00049 0.00049 -0.84308 D23 -0.72890 -0.00000 0.00000 -0.00030 -0.00030 -0.72920 D24 1.31354 -0.00000 0.00000 -0.00030 -0.00030 1.31324 D25 -2.91051 -0.00000 0.00000 -0.00027 -0.00027 -2.91079 D26 -2.81675 -0.00000 0.00000 -0.00029 -0.00029 -2.81704 D27 -0.77432 0.00000 0.00000 -0.00029 -0.00029 -0.77461 D28 1.28482 0.00000 0.00000 -0.00026 -0.00026 1.28456 D29 1.42630 -0.00000 0.00000 -0.00034 -0.00034 1.42596 D30 -2.81445 -0.00000 0.00000 -0.00034 -0.00034 -2.81479 D31 -0.75531 -0.00000 0.00000 -0.00032 -0.00032 -0.75563 D32 1.02189 0.00000 0.00000 0.00007 0.00007 1.02196 D33 -1.10021 0.00000 0.00000 0.00008 0.00008 -1.10014 D34 -3.14041 0.00000 0.00000 0.00008 0.00008 -3.14033 D35 -1.01622 -0.00000 0.00000 0.00006 0.00006 -1.01616 D36 -3.13833 0.00000 0.00000 0.00007 0.00007 -3.13826 D37 1.10467 0.00000 0.00000 0.00007 0.00007 1.10473 D38 -3.09246 -0.00000 0.00000 0.00005 0.00005 -3.09241 D39 1.06862 0.00000 0.00000 0.00006 0.00006 1.06868 D40 -0.97157 0.00000 0.00000 0.00005 0.00005 -0.97152 D41 -3.07370 0.00000 0.00000 0.00030 0.00030 -3.07340 D42 -0.97969 0.00000 0.00000 0.00031 0.00031 -0.97938 D43 1.11711 0.00000 0.00000 0.00030 0.00030 1.11742 D44 1.04406 0.00000 0.00000 0.00034 0.00034 1.04440 D45 3.13807 0.00000 0.00000 0.00034 0.00034 3.13841 D46 -1.04832 0.00000 0.00000 0.00034 0.00034 -1.04798 D47 -1.02562 0.00000 0.00000 0.00033 0.00033 -1.02529 D48 1.06839 0.00000 0.00000 0.00034 0.00034 1.06873 D49 -3.11799 0.00000 0.00000 0.00033 0.00033 -3.11766 D50 -0.78813 0.00000 0.00000 0.00030 0.00030 -0.78783 D51 1.26719 0.00000 0.00000 0.00030 0.00030 1.26749 D52 -2.95372 0.00000 0.00000 0.00028 0.00028 -2.95343 D53 1.33597 0.00000 0.00000 0.00029 0.00029 1.33626 D54 -2.89190 0.00000 0.00000 0.00029 0.00029 -2.89160 D55 -0.82962 0.00000 0.00000 0.00027 0.00027 -0.82934 D56 -2.91869 0.00000 0.00000 0.00028 0.00028 -2.91841 D57 -0.86337 0.00000 0.00000 0.00029 0.00029 -0.86308 D58 1.19891 0.00000 0.00000 0.00027 0.00027 1.19918 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-7.453519D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4951 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0858 -DE/DX = 0.0 ! ! R4 R(1,20) 1.2899 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4916 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0861 -DE/DX = 0.0 ! ! R7 R(2,20) 1.3517 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5386 -DE/DX = 0.0 ! ! R9 R(3,16) 1.095 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0966 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5349 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0958 -DE/DX = 0.0 ! ! R13 R(4,12) 1.5281 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5318 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0956 -DE/DX = 0.0 ! ! R16 R(5,10) 1.091 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0973 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0915 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0925 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1308 -DE/DX = 0.0 ! ! A2 A(2,1,19) 118.0612 -DE/DX = 0.0 ! ! A3 A(6,1,19) 119.5527 -DE/DX = 0.0 ! ! A4 A(6,1,20) 110.7219 -DE/DX = 0.0 ! ! A5 A(19,1,20) 102.3836 -DE/DX = 0.0 ! ! A6 A(1,2,3) 123.0105 -DE/DX = 0.0 ! ! A7 A(1,2,18) 117.9609 -DE/DX = 0.0 ! ! A8 A(3,2,18) 119.0006 -DE/DX = 0.0 ! ! A9 A(3,2,20) 112.9319 -DE/DX = 0.0 ! ! A10 A(18,2,20) 101.2818 -DE/DX = 0.0 ! ! A11 A(2,3,4) 113.9095 -DE/DX = 0.0 ! ! A12 A(2,3,16) 105.824 -DE/DX = 0.0 ! ! A13 A(2,3,17) 108.5069 -DE/DX = 0.0 ! ! A14 A(4,3,16) 111.4196 -DE/DX = 0.0 ! ! A15 A(4,3,17) 111.8364 -DE/DX = 0.0 ! ! A16 A(16,3,17) 104.7739 -DE/DX = 0.0 ! ! A17 A(3,4,5) 110.5179 -DE/DX = 0.0 ! ! A18 A(3,4,11) 107.2191 -DE/DX = 0.0 ! ! A19 A(3,4,12) 110.8685 -DE/DX = 0.0 ! ! A20 A(5,4,11) 107.6193 -DE/DX = 0.0 ! ! A21 A(5,4,12) 112.1518 -DE/DX = 0.0 ! ! A22 A(11,4,12) 108.2572 -DE/DX = 0.0 ! ! A23 A(4,5,6) 112.1263 -DE/DX = 0.0 ! ! A24 A(4,5,9) 109.5451 -DE/DX = 0.0 ! ! A25 A(4,5,10) 110.0062 -DE/DX = 0.0 ! ! A26 A(6,5,9) 109.3451 -DE/DX = 0.0 ! ! A27 A(6,5,10) 109.0374 -DE/DX = 0.0 ! ! A28 A(9,5,10) 106.6249 -DE/DX = 0.0 ! ! A29 A(1,6,5) 112.874 -DE/DX = 0.0 ! ! A30 A(1,6,7) 105.0462 -DE/DX = 0.0 ! ! A31 A(1,6,8) 109.4284 -DE/DX = 0.0 ! ! A32 A(5,6,7) 111.1946 -DE/DX = 0.0 ! ! A33 A(5,6,8) 112.0451 -DE/DX = 0.0 ! ! A34 A(7,6,8) 105.7918 -DE/DX = 0.0 ! ! A35 A(4,12,13) 110.6869 -DE/DX = 0.0 ! ! A36 A(4,12,14) 111.1951 -DE/DX = 0.0 ! ! A37 A(4,12,15) 110.9127 -DE/DX = 0.0 ! ! A38 A(13,12,14) 107.9455 -DE/DX = 0.0 ! ! A39 A(13,12,15) 108.0184 -DE/DX = 0.0 ! ! A40 A(14,12,15) 107.9526 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0519 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 178.0055 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -174.2181 -DE/DX = 0.0 ! ! D4 D(19,1,2,18) 3.8393 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 15.9992 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -105.3151 -DE/DX = 0.0 ! ! D7 D(2,1,6,8) 141.5041 -DE/DX = 0.0 ! ! D8 D(19,1,6,5) -169.919 -DE/DX = 0.0 ! ! D9 D(19,1,6,7) 68.7667 -DE/DX = 0.0 ! ! D10 D(19,1,6,8) -44.4141 -DE/DX = 0.0 ! ! D11 D(20,1,6,5) -51.3594 -DE/DX = 0.0 ! ! D12 D(20,1,6,7) -172.6736 -DE/DX = 0.0 ! ! D13 D(20,1,6,8) 74.1456 -DE/DX = 0.0 ! ! D14 D(1,2,3,4) 13.4922 -DE/DX = 0.0 ! ! D15 D(1,2,3,16) 136.2347 -DE/DX = 0.0 ! ! D16 D(1,2,3,17) -111.7798 -DE/DX = 0.0 ! ! D17 D(18,2,3,4) -164.5459 -DE/DX = 0.0 ! ! D18 D(18,2,3,16) -41.8035 -DE/DX = 0.0 ! ! D19 D(18,2,3,17) 70.182 -DE/DX = 0.0 ! ! D20 D(20,2,3,4) 76.9386 -DE/DX = 0.0 ! ! D21 D(20,2,3,16) -160.3189 -DE/DX = 0.0 ! ! D22 D(20,2,3,17) -48.3334 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -41.7626 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 75.26 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) -166.7601 -DE/DX = 0.0 ! ! D26 D(16,3,4,5) -161.388 -DE/DX = 0.0 ! ! D27 D(16,3,4,11) -44.3653 -DE/DX = 0.0 ! ! D28 D(16,3,4,12) 73.6145 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) 81.7212 -DE/DX = 0.0 ! ! D30 D(17,3,4,11) -161.2562 -DE/DX = 0.0 ! ! D31 D(17,3,4,12) -43.2763 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 58.5498 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -63.0376 -DE/DX = 0.0 ! ! D34 D(3,4,5,10) -179.9322 -DE/DX = 0.0 ! ! D35 D(11,4,5,6) -58.2254 -DE/DX = 0.0 ! ! D36 D(11,4,5,9) -179.8128 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) 63.2927 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) -177.185 -DE/DX = 0.0 ! ! D39 D(12,4,5,9) 61.2275 -DE/DX = 0.0 ! ! D40 D(12,4,5,10) -55.667 -DE/DX = 0.0 ! ! D41 D(3,4,12,13) -176.1099 -DE/DX = 0.0 ! ! D42 D(3,4,12,14) -56.1319 -DE/DX = 0.0 ! ! D43 D(3,4,12,15) 64.0059 -DE/DX = 0.0 ! ! D44 D(5,4,12,13) 59.82 -DE/DX = 0.0 ! ! D45 D(5,4,12,14) 179.7981 -DE/DX = 0.0 ! ! D46 D(5,4,12,15) -60.0641 -DE/DX = 0.0 ! ! D47 D(11,4,12,13) -58.7636 -DE/DX = 0.0 ! ! D48 D(11,4,12,14) 61.2145 -DE/DX = 0.0 ! ! D49 D(11,4,12,15) -178.6477 -DE/DX = 0.0 ! ! D50 D(4,5,6,1) -45.1566 -DE/DX = 0.0 ! ! D51 D(4,5,6,7) 72.6046 -DE/DX = 0.0 ! ! D52 D(4,5,6,8) -169.2355 -DE/DX = 0.0 ! ! D53 D(9,5,6,1) 76.5454 -DE/DX = 0.0 ! ! D54 D(9,5,6,7) -165.6934 -DE/DX = 0.0 ! ! D55 D(9,5,6,8) -47.5335 -DE/DX = 0.0 ! ! D56 D(10,5,6,1) -167.2287 -DE/DX = 0.0 ! ! D57 D(10,5,6,7) -49.4675 -DE/DX = 0.0 ! ! D58 D(10,5,6,8) 68.6924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006196 -0.063756 -0.000773 2 6 0 0.017438 -0.057182 1.388822 3 6 0 1.273747 -0.001862 2.191063 4 6 0 2.520678 0.374405 1.371908 5 6 0 2.512462 -0.347421 0.017300 6 6 0 1.264724 -0.014267 -0.806411 7 1 0 1.310838 1.008923 -1.200169 8 1 0 1.163714 -0.663621 -1.677849 9 1 0 2.562543 -1.429919 0.178502 10 1 0 3.400177 -0.075786 -0.555767 11 1 0 2.466403 1.450859 1.174462 12 6 0 3.797048 0.096913 2.164916 13 1 0 4.676346 0.428311 1.608865 14 1 0 3.788053 0.620497 3.123695 15 1 0 3.907075 -0.972467 2.365836 16 1 0 1.086242 0.723293 2.989887 17 1 0 1.399286 -0.960876 2.707779 18 1 0 -0.937741 -0.061739 1.905852 19 1 0 -0.954371 -0.008959 -0.504067 20 1 0 -0.081144 -1.179080 0.641280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389655 0.000000 3 C 2.532717 1.491631 0.000000 4 C 2.898078 2.540229 1.538645 0.000000 5 C 2.522333 2.861898 2.525683 1.534948 0.000000 6 C 1.495123 2.525195 2.997513 2.544319 1.531777 7 H 2.071541 3.084208 3.538858 2.912371 2.183071 8 H 2.124210 3.329592 3.926641 3.495692 2.189208 9 H 2.904040 3.134779 2.784016 2.163691 1.095581 10 H 3.439080 3.901884 3.474513 2.166130 1.090976 11 H 3.118950 2.884019 2.136891 1.095757 2.138915 12 C 4.368819 3.861544 2.525370 1.528066 2.541623 13 H 4.964208 4.689301 3.478747 2.169322 2.795932 14 H 4.953074 4.205541 2.752974 2.176134 3.494809 15 H 4.652251 4.113585 2.811945 2.173489 2.802008 16 H 3.275667 2.077233 1.095047 2.190248 3.466527 17 H 3.175180 2.113247 1.096568 2.196599 2.975595 18 H 2.127496 1.086144 2.230608 3.526469 3.943622 19 H 1.085816 2.128324 3.496896 3.967645 3.522117 20 H 1.289886 1.351737 2.371371 3.117148 2.794244 6 7 8 9 10 6 C 0.000000 7 H 1.097310 0.000000 8 H 1.091452 1.745631 0.000000 9 H 2.158347 3.068461 2.447443 0.000000 10 H 2.150993 2.440735 2.570290 1.753414 0.000000 11 H 2.741256 2.677594 3.782024 3.049601 2.489231 12 C 3.905612 4.282148 4.720138 2.793038 2.754894 13 H 4.203403 4.422038 4.932889 3.157075 2.562879 14 H 4.713369 4.998326 5.620582 3.792129 3.764797 15 H 4.238315 4.835570 4.896203 2.607960 3.097861 16 H 3.871399 4.205781 4.870040 3.836623 4.308652 17 H 3.641937 4.377212 4.401997 2.823191 3.929081 18 H 3.494206 3.981180 4.197772 4.136139 4.987715 19 H 2.239603 2.579111 2.508511 3.854052 4.355368 20 H 2.294332 3.180551 2.682112 2.695583 3.843147 11 12 13 14 15 11 H 0.000000 12 C 2.141211 0.000000 13 H 2.473491 1.091870 0.000000 14 H 2.497152 1.092465 1.766553 0.000000 15 H 3.060624 1.093640 1.768322 1.768064 0.000000 16 H 2.393734 2.901965 3.857859 2.707074 3.349946 17 H 3.050617 2.676357 3.725127 2.894812 2.531020 18 H 3.796193 4.744525 5.643255 4.927648 4.951086 19 H 4.080468 5.450749 6.029980 6.003953 5.726984 20 H 3.700116 4.357752 5.114063 4.936755 4.350020 16 17 18 19 20 16 H 0.000000 17 H 1.736089 0.000000 18 H 2.426503 2.629302 0.000000 19 H 4.111935 4.094117 2.410555 0.000000 20 H 3.240027 2.551412 1.892447 1.855675 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.904840 0.079994 -0.068194 2 6 0 -1.174987 1.259638 0.014842 3 6 0 0.315891 1.292094 0.049390 4 6 0 0.977867 -0.040989 -0.340622 5 6 0 0.226255 -1.220300 0.292126 6 6 0 -1.245368 -1.260357 -0.131033 7 1 0 -1.349256 -1.580256 -1.175524 8 1 0 -1.821554 -1.976419 0.457638 9 1 0 0.288230 -1.151147 1.383765 10 1 0 0.702988 -2.160580 0.011365 11 1 0 0.893178 -0.139107 -1.428686 12 6 0 2.461320 -0.039849 0.025914 13 1 0 2.943234 -0.958900 -0.313622 14 1 0 2.981419 0.803061 -0.435038 15 1 0 2.595801 0.032488 1.108842 16 1 0 0.612773 2.099366 -0.628327 17 1 0 0.633756 1.630020 1.042984 18 1 0 -1.722459 2.197672 0.023550 19 1 0 -2.981959 0.152875 -0.184388 20 1 0 -1.712973 0.629534 1.082893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3885677 2.2568250 1.6093708 ********************************************************************** 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) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.29261 -10.28220 -10.21066 -10.20936 -10.19604 Alpha occ. eigenvalues -- -10.18715 -10.16670 -0.93148 -0.82667 -0.79872 Alpha occ. eigenvalues -- -0.72057 -0.67273 -0.62254 -0.56646 -0.56017 Alpha occ. eigenvalues -- -0.51171 -0.48425 -0.47020 -0.46553 -0.43847 Alpha occ. eigenvalues -- -0.42667 -0.40438 -0.39362 -0.37580 -0.35107 Alpha occ. eigenvalues -- -0.34618 -0.34275 Alpha virt. eigenvalues -- -0.09383 -0.01860 0.00801 0.01747 0.02088 Alpha virt. eigenvalues -- 0.02639 0.03756 0.04386 0.05462 0.05711 Alpha virt. eigenvalues -- 0.06059 0.07411 0.08017 0.08823 0.09265 Alpha virt. eigenvalues -- 0.09603 0.09831 0.11252 0.12900 0.13071 Alpha virt. eigenvalues -- 0.13868 0.14277 0.14475 0.15172 0.15710 Alpha virt. eigenvalues -- 0.16449 0.16994 0.17569 0.17648 0.18408 Alpha virt. eigenvalues -- 0.19147 0.19974 0.20770 0.20973 0.21688 Alpha virt. eigenvalues -- 0.21989 0.22485 0.23099 0.24022 0.24378 Alpha virt. eigenvalues -- 0.25279 0.26038 0.27464 0.28098 0.28910 Alpha virt. eigenvalues -- 0.29682 0.31588 0.34072 0.35203 0.36191 Alpha virt. eigenvalues -- 0.37692 0.40268 0.42106 0.42979 0.43775 Alpha virt. eigenvalues -- 0.46490 0.47186 0.47818 0.49130 0.49908 Alpha virt. eigenvalues -- 0.51033 0.53216 0.53867 0.54112 0.55522 Alpha virt. eigenvalues -- 0.56505 0.57496 0.58834 0.60001 0.60382 Alpha virt. eigenvalues -- 0.61806 0.62023 0.63140 0.64030 0.65319 Alpha virt. eigenvalues -- 0.67000 0.68214 0.68604 0.69222 0.69643 Alpha virt. eigenvalues -- 0.73007 0.73593 0.73804 0.74699 0.75626 Alpha virt. eigenvalues -- 0.76586 0.78567 0.82428 0.83231 0.84629 Alpha virt. eigenvalues -- 0.87444 0.90001 0.91192 0.95201 0.96536 Alpha virt. eigenvalues -- 0.97676 1.00764 1.03223 1.06388 1.08755 Alpha virt. eigenvalues -- 1.09805 1.12646 1.14345 1.16411 1.17343 Alpha virt. eigenvalues -- 1.21182 1.23288 1.23504 1.25012 1.25968 Alpha virt. eigenvalues -- 1.26629 1.27178 1.29429 1.31325 1.31852 Alpha virt. eigenvalues -- 1.35757 1.38322 1.39762 1.42415 1.44400 Alpha virt. eigenvalues -- 1.46288 1.47213 1.47663 1.53005 1.55096 Alpha virt. eigenvalues -- 1.59642 1.66106 1.70560 1.72001 1.77978 Alpha virt. eigenvalues -- 1.78928 1.79603 1.85751 1.86746 1.90638 Alpha virt. eigenvalues -- 1.91955 1.94762 1.98322 1.98981 2.02465 Alpha virt. eigenvalues -- 2.03721 2.08418 2.10681 2.12630 2.17954 Alpha virt. eigenvalues -- 2.20748 2.21601 2.24478 2.25025 2.28831 Alpha virt. eigenvalues -- 2.30759 2.32309 2.33433 2.36230 2.37911 Alpha virt. eigenvalues -- 2.39100 2.40854 2.42349 2.45142 2.46223 Alpha virt. eigenvalues -- 2.49271 2.50981 2.56069 2.63971 2.64364 Alpha virt. eigenvalues -- 2.66472 2.68993 2.69300 2.72450 2.72961 Alpha virt. eigenvalues -- 2.76004 2.77861 2.81865 2.83910 2.84708 Alpha virt. eigenvalues -- 2.84968 2.91837 2.96414 2.97841 3.01755 Alpha virt. eigenvalues -- 3.05233 3.11283 3.16292 3.17935 3.23129 Alpha virt. eigenvalues -- 3.26379 3.27442 3.31054 3.33397 3.33609 Alpha virt. eigenvalues -- 3.35398 3.39083 3.39906 3.40574 3.43424 Alpha virt. eigenvalues -- 3.44726 3.46390 3.49368 3.51483 3.51779 Alpha virt. eigenvalues -- 3.53065 3.54918 3.58569 3.59355 3.60996 Alpha virt. eigenvalues -- 3.61639 3.62718 3.65126 3.67766 3.68095 Alpha virt. eigenvalues -- 3.71134 3.73982 3.74453 3.75929 3.83005 Alpha virt. eigenvalues -- 3.85932 3.88735 3.95466 4.00730 4.02301 Alpha virt. eigenvalues -- 4.08929 4.19944 4.20887 4.24040 4.25695 Alpha virt. eigenvalues -- 4.27567 4.36619 4.37511 4.40658 4.51869 Alpha virt. eigenvalues -- 4.55530 4.59056 4.88508 23.74980 23.84608 Alpha virt. eigenvalues -- 23.89986 23.94774 23.98946 24.07986 24.10656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996068 0.460822 -0.026871 -0.086443 0.121242 0.032794 2 C 0.460822 5.042089 0.044560 0.075284 -0.046020 0.047107 3 C -0.026871 0.044560 5.606402 0.097312 -0.072011 -0.017820 4 C -0.086443 0.075284 0.097312 5.024864 0.101404 0.075810 5 C 0.121242 -0.046020 -0.072011 0.101404 5.516480 -0.186733 6 C 0.032794 0.047107 -0.017820 0.075810 -0.186733 5.850566 7 H -0.056925 -0.010325 0.010052 -0.003656 -0.055965 0.451330 8 H -0.039183 0.012245 0.001840 0.006334 -0.046960 0.425306 9 H 0.001798 -0.007526 -0.000962 -0.069299 0.486207 -0.069232 10 H 0.017320 -0.003693 0.014779 -0.050047 0.423765 -0.032428 11 H 0.006816 -0.008817 -0.054543 0.443454 -0.025957 -0.020016 12 C 0.018653 -0.066848 -0.010783 0.107378 0.060440 -0.120726 13 H 0.000513 -0.003839 0.030643 -0.052446 -0.019587 0.000600 14 H -0.001661 0.009024 -0.023451 -0.029767 0.024519 0.001409 15 H 0.000980 -0.007552 -0.021172 -0.006646 -0.027196 -0.004099 16 H 0.009141 -0.046766 0.432187 -0.040512 0.002857 -0.001412 17 H -0.009407 -0.039810 0.437262 -0.031306 -0.015150 0.015758 18 H -0.029203 0.394048 -0.017734 0.003587 0.000550 0.004804 19 H 0.405803 -0.036103 0.003528 0.004056 0.011524 -0.033226 20 H 0.219004 0.147956 -0.034878 0.018793 0.001432 -0.066028 7 8 9 10 11 12 1 C -0.056925 -0.039183 0.001798 0.017320 0.006816 0.018653 2 C -0.010325 0.012245 -0.007526 -0.003693 -0.008817 -0.066848 3 C 0.010052 0.001840 -0.000962 0.014779 -0.054543 -0.010783 4 C -0.003656 0.006334 -0.069299 -0.050047 0.443454 0.107378 5 C -0.055965 -0.046960 0.486207 0.423765 -0.025957 0.060440 6 C 0.451330 0.425306 -0.069232 -0.032428 -0.020016 -0.120726 7 H 0.506584 -0.027457 0.005691 -0.007427 0.000663 0.001257 8 H -0.027457 0.518304 -0.005975 -0.002579 0.000124 -0.001255 9 H 0.005691 -0.005975 0.533390 -0.032718 0.006539 0.003897 10 H -0.007427 -0.002579 -0.032718 0.552914 -0.007275 -0.008160 11 H 0.000663 0.000124 0.006539 -0.007275 0.590349 -0.021938 12 C 0.001257 -0.001255 0.003897 -0.008160 -0.021938 5.387930 13 H 0.000017 -0.000013 -0.000089 0.004138 -0.006423 0.419279 14 H -0.000010 0.000013 -0.000345 -0.000063 -0.006762 0.394650 15 H -0.000002 0.000024 0.003444 -0.000299 0.007131 0.435611 16 H 0.000203 0.000031 -0.000038 -0.000193 -0.009331 -0.003530 17 H -0.000222 0.000162 0.001011 -0.000213 0.006459 -0.011870 18 H -0.000322 -0.000112 -0.000095 0.000065 -0.000109 0.000931 19 H -0.000322 -0.002974 -0.000118 -0.000213 -0.000101 0.000467 20 H 0.003969 -0.005103 0.001899 -0.000022 -0.000380 0.002849 13 14 15 16 17 18 1 C 0.000513 -0.001661 0.000980 0.009141 -0.009407 -0.029203 2 C -0.003839 0.009024 -0.007552 -0.046766 -0.039810 0.394048 3 C 0.030643 -0.023451 -0.021172 0.432187 0.437262 -0.017734 4 C -0.052446 -0.029767 -0.006646 -0.040512 -0.031306 0.003587 5 C -0.019587 0.024519 -0.027196 0.002857 -0.015150 0.000550 6 C 0.000600 0.001409 -0.004099 -0.001412 0.015758 0.004804 7 H 0.000017 -0.000010 -0.000002 0.000203 -0.000222 -0.000322 8 H -0.000013 0.000013 0.000024 0.000031 0.000162 -0.000112 9 H -0.000089 -0.000345 0.003444 -0.000038 0.001011 -0.000095 10 H 0.004138 -0.000063 -0.000299 -0.000193 -0.000213 0.000065 11 H -0.006423 -0.006762 0.007131 -0.009331 0.006459 -0.000109 12 C 0.419279 0.394650 0.435611 -0.003530 -0.011870 0.000931 13 H 0.547140 -0.024070 -0.029970 -0.000269 -0.000072 0.000014 14 H -0.024070 0.551587 -0.030697 0.002856 -0.000440 -0.000017 15 H -0.029970 -0.030697 0.538418 -0.000421 0.004116 -0.000011 16 H -0.000269 0.002856 -0.000421 0.509276 -0.026663 -0.005082 17 H -0.000072 -0.000440 0.004116 -0.026663 0.500458 0.001064 18 H 0.000014 -0.000017 -0.000011 -0.005082 0.001064 0.447629 19 H -0.000002 -0.000002 -0.000003 -0.000231 -0.000104 -0.003856 20 H -0.000003 -0.000007 -0.000030 0.002363 -0.008312 -0.006193 19 20 1 C 0.405803 0.219004 2 C -0.036103 0.147956 3 C 0.003528 -0.034878 4 C 0.004056 0.018793 5 C 0.011524 0.001432 6 C -0.033226 -0.066028 7 H -0.000322 0.003969 8 H -0.002974 -0.005103 9 H -0.000118 0.001899 10 H -0.000213 -0.000022 11 H -0.000101 -0.000380 12 C 0.000467 0.002849 13 H -0.000002 -0.000003 14 H -0.000002 -0.000007 15 H -0.000003 -0.000030 16 H -0.000231 0.002363 17 H -0.000104 -0.008312 18 H -0.003856 -0.006193 19 H 0.450352 -0.005121 20 H -0.005121 0.448016 Mulliken charges: 1 1 C -0.041259 2 C 0.044164 3 C -0.398338 4 C 0.411845 5 C -0.254841 6 C -0.353764 7 H 0.182867 8 H 0.167227 9 H 0.142524 10 H 0.132350 11 H 0.100116 12 C -0.588234 13 H 0.134441 14 H 0.133235 15 H 0.138373 16 H 0.175536 17 H 0.177278 18 H 0.210039 19 H 0.206646 20 H 0.279795 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.445183 2 C 0.254203 3 C -0.045524 4 C 0.511960 5 C 0.020032 6 C -0.003670 12 C -0.182185 Electronic spatial extent (au): = 806.1339 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6098 Y= 2.3478 Z= 0.6553 Tot= 6.1165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8444 YY= -34.1024 ZZ= -40.5419 XY= -2.3161 XZ= -1.4466 YZ= 1.0147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6519 YY= 0.3938 ZZ= -6.0457 XY= -2.3161 XZ= -1.4466 YZ= 1.0147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.9550 YYY= 9.8969 ZZZ= 1.7772 XYY= -9.6142 XXY= 5.7049 XXZ= 0.9826 XZZ= -3.9538 YZZ= 1.3066 YYZ= -1.2839 XYZ= -1.3062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.3781 YYYY= -304.1788 ZZZZ= -86.9274 XXXY= -11.4999 XXXZ= -4.8185 YYYX= -10.9720 YYYZ= -0.9194 ZZZX= -0.7419 ZZZY= 3.6713 XXYY= -145.0310 XXZZ= -119.4759 YYZZ= -68.3766 XXYZ= 2.0820 YYXZ= -3.5094 ZZXY= 1.5614 N-N= 3.193405808016D+02 E-N=-1.262759093504D+03 KE= 2.730256934270D+02 B after Tr= -0.011120 0.049608 -0.000415 Rot= 0.999994 -0.000189 0.000509 0.003361 Ang= -0.39 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 C,4,B11,3,A10,2,D9,0 H,12,B12,4,A11,3,D10,0 H,12,B13,4,A12,3,D11,0 H,12,B14,4,A13,3,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,6,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.38965513 B2=1.4916313 B3=1.53864522 B4=1.53494769 B5=1.49512327 B6=1.09731017 B7=1.09145242 B8=1.09558064 B9=1.09097594 B10=1.09575714 B11=1.52806586 B12=1.09186975 B13=1.09246458 B14=1.09364025 B15=1.09504724 B16=1.09656838 B17=1.086144 B18=1.0858163 B19=1.28988644 A1=123.01053038 A2=113.90952672 A3=110.51791694 A4=122.13083798 A5=105.0462173 A6=109.42844621 A7=109.34510464 A8=109.03742878 A9=107.21911662 A10=110.86853055 A11=110.68685705 A12=111.19509031 A13=110.91269454 A14=105.82397665 A15=108.50685255 A16=117.9609349 A17=118.06120259 A18=60.45554933 D1=13.4922436 D2=-41.76263209 D3=-0.05189578 D4=-105.31511309 D5=141.50408996 D6=76.54539998 D7=-167.22871442 D8=75.26003751 D9=-166.76010802 D10=-176.10993877 D11=-56.13187976 D12=64.00592523 D13=136.23465782 D14=-111.77977381 D15=178.00552401 D16=-174.21809382 D17=97.08846398 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FTS\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\30-J an-2021\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PC M,Solvent=Water) Geom=Connectivity FREQ\\C7H13(+1) methylcyclohexylium TS3-4 cis\\1,1\C,0.0061963309,-0.0637562818,-0.0007725024\C,0.0174377 861,-0.0571824585,1.3888216115\C,1.2737468556,-0.0018619366,2.19106291 16\C,2.5206778015,0.3744053725,1.3719077202\C,2.5124623097,-0.34742113 45,0.0172995101\C,1.2647238622,-0.0142667555,-0.8064106603\H,1.3108384 386,1.0089231177,-1.2001688924\H,1.1637135943,-0.6636211972,-1.6778486 16\H,2.5625431914,-1.4299194297,0.1785021616\H,3.4001774257,-0.0757860 336,-0.5557665876\H,2.4664025281,1.4508593104,1.1744619486\C,3.7970484 707,0.0969134557,2.1649155549\H,4.6763455324,0.428311323,1.6088654776\ H,3.7880526544,0.6204970704,3.1236950526\H,3.907074605,-0.9724668091,2 .3658361798\H,1.0862422996,0.7232934976,2.9898871011\H,1.3992856051,-0 .9608755412,2.7077786439\H,-0.9377413458,-0.0617392683,1.9058524198\H, -0.954370578,-0.0089585497,-0.5040671034\H,-0.0811440053,-1.1790803762 ,0.6412795593\\Version=ES64L-G16RevC.01\State=1-A\HF=-274.4324997\RMSD =5.390e-09\RMSF=9.709e-06\Dipole=-2.3562478,-0.3521043,-0.3389365\Quad rupole=4.5847295,-4.3962412,-0.1884883,1.645159,0.8482355,0.2166589\PG =C01 [X(C7H13)]\\@ The archive entry for this job was punched. BREAD HAS TO MOLD IN ORDER TO GET PENICILLIN. -- JERRY BOATZ Job cpu time: 0 days 7 hours 2 minutes 34.4 seconds. Elapsed time: 0 days 0 hours 35 minutes 29.8 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 30 16:52:27 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" --------------------------------------- C7H13(+1) methylcyclohexylium TS3-4 cis --------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0061963309,-0.0637562818,-0.0007725024 C,0,0.0174377861,-0.0571824585,1.3888216115 C,0,1.2737468556,-0.0018619366,2.1910629116 C,0,2.5206778015,0.3744053725,1.3719077202 C,0,2.5124623097,-0.3474211345,0.0172995101 C,0,1.2647238622,-0.0142667555,-0.8064106603 H,0,1.3108384386,1.0089231177,-1.2001688924 H,0,1.1637135943,-0.6636211972,-1.677848616 H,0,2.5625431914,-1.4299194297,0.1785021616 H,0,3.4001774257,-0.0757860336,-0.5557665876 H,0,2.4664025281,1.4508593104,1.1744619486 C,0,3.7970484707,0.0969134557,2.1649155549 H,0,4.6763455324,0.428311323,1.6088654776 H,0,3.7880526544,0.6204970704,3.1236950526 H,0,3.907074605,-0.9724668091,2.3658361798 H,0,1.0862422996,0.7232934976,2.9898871011 H,0,1.3992856051,-0.9608755412,2.7077786439 H,0,-0.9377413458,-0.0617392683,1.9058524198 H,0,-0.954370578,-0.0089585497,-0.5040671034 H,0,-0.0811440053,-1.1790803762,0.6412795593 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4951 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0858 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.2899 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4916 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0861 calculate D2E/DX2 analytically ! ! R7 R(2,20) 1.3517 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5386 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.095 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0966 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5349 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.0958 calculate D2E/DX2 analytically ! ! R13 R(4,12) 1.5281 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5318 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(5,10) 1.091 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0973 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0915 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.0919 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0925 calculate D2E/DX2 analytically ! ! R21 R(12,15) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1308 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 118.0612 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 119.5527 calculate D2E/DX2 analytically ! ! A4 A(6,1,20) 110.7219 calculate D2E/DX2 analytically ! ! A5 A(19,1,20) 102.3836 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 123.0105 calculate D2E/DX2 analytically ! ! A7 A(1,2,18) 117.9609 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 119.0006 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 112.9319 calculate D2E/DX2 analytically ! ! A10 A(18,2,20) 101.2818 calculate D2E/DX2 analytically ! ! A11 A(2,3,4) 113.9095 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 105.824 calculate D2E/DX2 analytically ! ! A13 A(2,3,17) 108.5069 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 111.4196 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 111.8364 calculate D2E/DX2 analytically ! ! A16 A(16,3,17) 104.7739 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 110.5179 calculate D2E/DX2 analytically ! ! A18 A(3,4,11) 107.2191 calculate D2E/DX2 analytically ! ! A19 A(3,4,12) 110.8685 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 107.6193 calculate D2E/DX2 analytically ! ! A21 A(5,4,12) 112.1518 calculate D2E/DX2 analytically ! ! A22 A(11,4,12) 108.2572 calculate D2E/DX2 analytically ! ! A23 A(4,5,6) 112.1263 calculate D2E/DX2 analytically ! ! A24 A(4,5,9) 109.5451 calculate D2E/DX2 analytically ! ! A25 A(4,5,10) 110.0062 calculate D2E/DX2 analytically ! ! A26 A(6,5,9) 109.3451 calculate D2E/DX2 analytically ! ! A27 A(6,5,10) 109.0374 calculate D2E/DX2 analytically ! ! A28 A(9,5,10) 106.6249 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 112.874 calculate D2E/DX2 analytically ! ! A30 A(1,6,7) 105.0462 calculate D2E/DX2 analytically ! ! A31 A(1,6,8) 109.4284 calculate D2E/DX2 analytically ! ! A32 A(5,6,7) 111.1946 calculate D2E/DX2 analytically ! ! A33 A(5,6,8) 112.0451 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 105.7918 calculate D2E/DX2 analytically ! ! A35 A(4,12,13) 110.6869 calculate D2E/DX2 analytically ! ! A36 A(4,12,14) 111.1951 calculate D2E/DX2 analytically ! ! A37 A(4,12,15) 110.9127 calculate D2E/DX2 analytically ! ! A38 A(13,12,14) 107.9455 calculate D2E/DX2 analytically ! ! A39 A(13,12,15) 108.0184 calculate D2E/DX2 analytically ! ! A40 A(14,12,15) 107.9526 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0519 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 178.0055 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -174.2181 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,18) 3.8393 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 15.9992 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) -105.3151 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,8) 141.5041 calculate D2E/DX2 analytically ! ! D8 D(19,1,6,5) -169.919 calculate D2E/DX2 analytically ! ! D9 D(19,1,6,7) 68.7667 calculate D2E/DX2 analytically ! ! D10 D(19,1,6,8) -44.4141 calculate D2E/DX2 analytically ! ! D11 D(20,1,6,5) -51.3594 calculate D2E/DX2 analytically ! ! D12 D(20,1,6,7) -172.6736 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,8) 74.1456 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,4) 13.4922 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,16) 136.2347 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,17) -111.7798 calculate D2E/DX2 analytically ! ! D17 D(18,2,3,4) -164.5459 calculate D2E/DX2 analytically ! ! D18 D(18,2,3,16) -41.8035 calculate D2E/DX2 analytically ! ! D19 D(18,2,3,17) 70.182 calculate D2E/DX2 analytically ! ! D20 D(20,2,3,4) 76.9386 calculate D2E/DX2 analytically ! ! D21 D(20,2,3,16) -160.3189 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,17) -48.3334 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -41.7626 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 75.26 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,12) -166.7601 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,5) -161.388 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,11) -44.3653 calculate D2E/DX2 analytically ! ! D28 D(16,3,4,12) 73.6145 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,5) 81.7212 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,11) -161.2562 calculate D2E/DX2 analytically ! ! D31 D(17,3,4,12) -43.2763 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 58.5498 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -63.0376 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,10) -179.9322 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,6) -58.2254 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,9) -179.8128 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,10) 63.2927 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,6) -177.185 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,9) 61.2275 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,10) -55.667 calculate D2E/DX2 analytically ! ! D41 D(3,4,12,13) -176.1099 calculate D2E/DX2 analytically ! ! D42 D(3,4,12,14) -56.1319 calculate D2E/DX2 analytically ! ! D43 D(3,4,12,15) 64.0059 calculate D2E/DX2 analytically ! ! D44 D(5,4,12,13) 59.82 calculate D2E/DX2 analytically ! ! D45 D(5,4,12,14) 179.7981 calculate D2E/DX2 analytically ! ! D46 D(5,4,12,15) -60.0641 calculate D2E/DX2 analytically ! ! D47 D(11,4,12,13) -58.7636 calculate D2E/DX2 analytically ! ! D48 D(11,4,12,14) 61.2145 calculate D2E/DX2 analytically ! ! D49 D(11,4,12,15) -178.6477 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,1) -45.1566 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,7) 72.6046 calculate D2E/DX2 analytically ! ! D52 D(4,5,6,8) -169.2355 calculate D2E/DX2 analytically ! ! D53 D(9,5,6,1) 76.5454 calculate D2E/DX2 analytically ! ! D54 D(9,5,6,7) -165.6934 calculate D2E/DX2 analytically ! ! D55 D(9,5,6,8) -47.5335 calculate D2E/DX2 analytically ! ! D56 D(10,5,6,1) -167.2287 calculate D2E/DX2 analytically ! ! D57 D(10,5,6,7) -49.4675 calculate D2E/DX2 analytically ! ! D58 D(10,5,6,8) 68.6924 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006196 -0.063756 -0.000773 2 6 0 0.017438 -0.057182 1.388822 3 6 0 1.273747 -0.001862 2.191063 4 6 0 2.520678 0.374405 1.371908 5 6 0 2.512462 -0.347421 0.017300 6 6 0 1.264724 -0.014267 -0.806411 7 1 0 1.310838 1.008923 -1.200169 8 1 0 1.163714 -0.663621 -1.677849 9 1 0 2.562543 -1.429919 0.178502 10 1 0 3.400177 -0.075786 -0.555767 11 1 0 2.466403 1.450859 1.174462 12 6 0 3.797048 0.096913 2.164916 13 1 0 4.676346 0.428311 1.608865 14 1 0 3.788053 0.620497 3.123695 15 1 0 3.907075 -0.972467 2.365836 16 1 0 1.086242 0.723293 2.989887 17 1 0 1.399286 -0.960876 2.707779 18 1 0 -0.937741 -0.061739 1.905852 19 1 0 -0.954371 -0.008959 -0.504067 20 1 0 -0.081144 -1.179080 0.641280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389655 0.000000 3 C 2.532717 1.491631 0.000000 4 C 2.898078 2.540229 1.538645 0.000000 5 C 2.522333 2.861898 2.525683 1.534948 0.000000 6 C 1.495123 2.525195 2.997513 2.544319 1.531777 7 H 2.071541 3.084208 3.538858 2.912371 2.183071 8 H 2.124210 3.329592 3.926641 3.495692 2.189208 9 H 2.904040 3.134779 2.784016 2.163691 1.095581 10 H 3.439080 3.901884 3.474513 2.166130 1.090976 11 H 3.118950 2.884019 2.136891 1.095757 2.138915 12 C 4.368819 3.861544 2.525370 1.528066 2.541623 13 H 4.964208 4.689301 3.478747 2.169322 2.795932 14 H 4.953074 4.205541 2.752974 2.176134 3.494809 15 H 4.652251 4.113585 2.811945 2.173489 2.802008 16 H 3.275667 2.077233 1.095047 2.190248 3.466527 17 H 3.175180 2.113247 1.096568 2.196599 2.975595 18 H 2.127496 1.086144 2.230608 3.526469 3.943622 19 H 1.085816 2.128324 3.496896 3.967645 3.522117 20 H 1.289886 1.351737 2.371371 3.117148 2.794244 6 7 8 9 10 6 C 0.000000 7 H 1.097310 0.000000 8 H 1.091452 1.745631 0.000000 9 H 2.158347 3.068461 2.447443 0.000000 10 H 2.150993 2.440735 2.570290 1.753414 0.000000 11 H 2.741256 2.677594 3.782024 3.049601 2.489231 12 C 3.905612 4.282148 4.720138 2.793038 2.754894 13 H 4.203403 4.422038 4.932889 3.157075 2.562879 14 H 4.713369 4.998326 5.620582 3.792129 3.764797 15 H 4.238315 4.835570 4.896203 2.607960 3.097861 16 H 3.871399 4.205781 4.870040 3.836623 4.308652 17 H 3.641937 4.377212 4.401997 2.823191 3.929081 18 H 3.494206 3.981180 4.197772 4.136139 4.987715 19 H 2.239603 2.579111 2.508511 3.854052 4.355368 20 H 2.294332 3.180551 2.682112 2.695583 3.843147 11 12 13 14 15 11 H 0.000000 12 C 2.141211 0.000000 13 H 2.473491 1.091870 0.000000 14 H 2.497152 1.092465 1.766553 0.000000 15 H 3.060624 1.093640 1.768322 1.768064 0.000000 16 H 2.393734 2.901965 3.857859 2.707074 3.349946 17 H 3.050617 2.676357 3.725127 2.894812 2.531020 18 H 3.796193 4.744525 5.643255 4.927648 4.951086 19 H 4.080468 5.450749 6.029980 6.003953 5.726984 20 H 3.700116 4.357752 5.114063 4.936755 4.350020 16 17 18 19 20 16 H 0.000000 17 H 1.736089 0.000000 18 H 2.426503 2.629302 0.000000 19 H 4.111935 4.094117 2.410555 0.000000 20 H 3.240027 2.551412 1.892447 1.855675 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 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 -1.904840 0.079994 -0.068194 2 6 0 -1.174987 1.259638 0.014842 3 6 0 0.315891 1.292094 0.049390 4 6 0 0.977867 -0.040989 -0.340622 5 6 0 0.226255 -1.220300 0.292126 6 6 0 -1.245368 -1.260357 -0.131033 7 1 0 -1.349256 -1.580256 -1.175524 8 1 0 -1.821554 -1.976419 0.457638 9 1 0 0.288230 -1.151147 1.383765 10 1 0 0.702988 -2.160580 0.011365 11 1 0 0.893178 -0.139107 -1.428686 12 6 0 2.461320 -0.039849 0.025914 13 1 0 2.943234 -0.958900 -0.313622 14 1 0 2.981419 0.803061 -0.435038 15 1 0 2.595801 0.032488 1.108842 16 1 0 0.612773 2.099366 -0.628327 17 1 0 0.633756 1.630020 1.042984 18 1 0 -1.722459 2.197672 0.023550 19 1 0 -2.981959 0.152875 -0.184388 20 1 0 -1.712973 0.629534 1.082893 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3885677 2.2568250 1.6093708 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 319.3405808016 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.904840 0.079994 -0.068194 2 C 2 1.9255 1.100 -1.174987 1.259638 0.014842 3 C 3 1.9255 1.100 0.315891 1.292094 0.049390 4 C 4 1.9255 1.100 0.977867 -0.040989 -0.340622 5 C 5 1.9255 1.100 0.226255 -1.220300 0.292126 6 C 6 1.9255 1.100 -1.245368 -1.260357 -0.131033 7 H 7 1.4430 1.100 -1.349256 -1.580256 -1.175524 8 H 8 1.4430 1.100 -1.821554 -1.976419 0.457638 9 H 9 1.4430 1.100 0.288230 -1.151147 1.383765 10 H 10 1.4430 1.100 0.702988 -2.160580 0.011365 11 H 11 1.4430 1.100 0.893178 -0.139107 -1.428686 12 C 12 1.9255 1.100 2.461320 -0.039849 0.025914 13 H 13 1.4430 1.100 2.943234 -0.958900 -0.313622 14 H 14 1.4430 1.100 2.981419 0.803061 -0.435038 15 H 15 1.4430 1.100 2.595801 0.032488 1.108842 16 H 16 1.4430 1.100 0.612773 2.099366 -0.628327 17 H 17 1.4430 1.100 0.633756 1.630020 1.042984 18 H 18 1.4430 1.100 -1.722459 2.197672 0.023550 19 H 19 1.4430 1.100 -2.981959 0.152875 -0.184388 20 H 20 1.4430 1.100 -1.712973 0.629534 1.082893 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.78D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557381/Gau-19927.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 5871603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1380 1272. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1395 422. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.432499651 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.82623290D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=653394921. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 5.60D+01 2.75D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 2.74D+00 2.43D-01. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 3.43D-02 2.26D-02. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 5.99D-05 7.99D-04. 60 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 8.04D-08 2.87D-05. 28 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 7.93D-11 9.35D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 6.67D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 331 with 63 vectors. Isotropic polarizability for W= 0.000000 97.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -10.29261 -10.28220 -10.21066 -10.20936 -10.19604 Alpha occ. eigenvalues -- -10.18715 -10.16670 -0.93148 -0.82667 -0.79872 Alpha occ. eigenvalues -- -0.72057 -0.67273 -0.62254 -0.56646 -0.56017 Alpha occ. eigenvalues -- -0.51171 -0.48425 -0.47020 -0.46553 -0.43847 Alpha occ. eigenvalues -- -0.42667 -0.40438 -0.39362 -0.37580 -0.35107 Alpha occ. eigenvalues -- -0.34618 -0.34275 Alpha virt. eigenvalues -- -0.09383 -0.01860 0.00801 0.01747 0.02088 Alpha virt. eigenvalues -- 0.02639 0.03756 0.04386 0.05462 0.05711 Alpha virt. eigenvalues -- 0.06059 0.07411 0.08017 0.08823 0.09265 Alpha virt. eigenvalues -- 0.09603 0.09831 0.11252 0.12900 0.13071 Alpha virt. eigenvalues -- 0.13868 0.14277 0.14475 0.15172 0.15710 Alpha virt. eigenvalues -- 0.16449 0.16994 0.17569 0.17648 0.18408 Alpha virt. eigenvalues -- 0.19147 0.19974 0.20770 0.20973 0.21688 Alpha virt. eigenvalues -- 0.21989 0.22485 0.23099 0.24022 0.24378 Alpha virt. eigenvalues -- 0.25279 0.26038 0.27464 0.28098 0.28910 Alpha virt. eigenvalues -- 0.29682 0.31588 0.34072 0.35203 0.36191 Alpha virt. eigenvalues -- 0.37692 0.40268 0.42106 0.42979 0.43775 Alpha virt. eigenvalues -- 0.46490 0.47186 0.47818 0.49130 0.49908 Alpha virt. eigenvalues -- 0.51033 0.53216 0.53867 0.54112 0.55522 Alpha virt. eigenvalues -- 0.56505 0.57496 0.58834 0.60001 0.60382 Alpha virt. eigenvalues -- 0.61806 0.62023 0.63140 0.64030 0.65319 Alpha virt. eigenvalues -- 0.67000 0.68214 0.68604 0.69222 0.69643 Alpha virt. eigenvalues -- 0.73007 0.73593 0.73804 0.74699 0.75626 Alpha virt. eigenvalues -- 0.76586 0.78567 0.82428 0.83231 0.84629 Alpha virt. eigenvalues -- 0.87444 0.90001 0.91192 0.95201 0.96536 Alpha virt. eigenvalues -- 0.97676 1.00764 1.03223 1.06388 1.08755 Alpha virt. eigenvalues -- 1.09805 1.12646 1.14345 1.16411 1.17343 Alpha virt. eigenvalues -- 1.21182 1.23288 1.23504 1.25012 1.25968 Alpha virt. eigenvalues -- 1.26629 1.27178 1.29429 1.31325 1.31852 Alpha virt. eigenvalues -- 1.35757 1.38322 1.39762 1.42415 1.44400 Alpha virt. eigenvalues -- 1.46288 1.47213 1.47663 1.53005 1.55096 Alpha virt. eigenvalues -- 1.59642 1.66106 1.70560 1.72001 1.77978 Alpha virt. eigenvalues -- 1.78928 1.79603 1.85751 1.86746 1.90638 Alpha virt. eigenvalues -- 1.91955 1.94762 1.98322 1.98981 2.02465 Alpha virt. eigenvalues -- 2.03721 2.08418 2.10681 2.12630 2.17954 Alpha virt. eigenvalues -- 2.20748 2.21601 2.24478 2.25025 2.28831 Alpha virt. eigenvalues -- 2.30759 2.32309 2.33433 2.36230 2.37911 Alpha virt. eigenvalues -- 2.39100 2.40854 2.42349 2.45142 2.46223 Alpha virt. eigenvalues -- 2.49271 2.50981 2.56069 2.63971 2.64364 Alpha virt. eigenvalues -- 2.66472 2.68993 2.69300 2.72450 2.72961 Alpha virt. eigenvalues -- 2.76004 2.77861 2.81865 2.83910 2.84708 Alpha virt. eigenvalues -- 2.84968 2.91837 2.96414 2.97841 3.01755 Alpha virt. eigenvalues -- 3.05233 3.11283 3.16292 3.17935 3.23129 Alpha virt. eigenvalues -- 3.26379 3.27442 3.31054 3.33397 3.33609 Alpha virt. eigenvalues -- 3.35398 3.39083 3.39906 3.40574 3.43424 Alpha virt. eigenvalues -- 3.44726 3.46390 3.49368 3.51483 3.51779 Alpha virt. eigenvalues -- 3.53065 3.54918 3.58569 3.59355 3.60996 Alpha virt. eigenvalues -- 3.61639 3.62718 3.65126 3.67766 3.68095 Alpha virt. eigenvalues -- 3.71134 3.73982 3.74453 3.75929 3.83005 Alpha virt. eigenvalues -- 3.85932 3.88735 3.95466 4.00730 4.02301 Alpha virt. eigenvalues -- 4.08929 4.19944 4.20887 4.24040 4.25695 Alpha virt. eigenvalues -- 4.27567 4.36619 4.37511 4.40658 4.51869 Alpha virt. eigenvalues -- 4.55530 4.59056 4.88508 23.74980 23.84608 Alpha virt. eigenvalues -- 23.89986 23.94774 23.98946 24.07986 24.10656 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.996068 0.460822 -0.026871 -0.086443 0.121242 0.032794 2 C 0.460822 5.042090 0.044560 0.075284 -0.046020 0.047107 3 C -0.026871 0.044560 5.606402 0.097312 -0.072011 -0.017820 4 C -0.086443 0.075284 0.097312 5.024864 0.101404 0.075810 5 C 0.121242 -0.046020 -0.072011 0.101404 5.516480 -0.186733 6 C 0.032794 0.047107 -0.017820 0.075810 -0.186733 5.850566 7 H -0.056925 -0.010325 0.010052 -0.003656 -0.055965 0.451330 8 H -0.039183 0.012245 0.001840 0.006334 -0.046960 0.425306 9 H 0.001798 -0.007526 -0.000962 -0.069299 0.486207 -0.069232 10 H 0.017320 -0.003693 0.014779 -0.050047 0.423765 -0.032428 11 H 0.006816 -0.008817 -0.054543 0.443454 -0.025957 -0.020016 12 C 0.018653 -0.066848 -0.010783 0.107378 0.060440 -0.120726 13 H 0.000513 -0.003839 0.030643 -0.052446 -0.019587 0.000600 14 H -0.001661 0.009024 -0.023450 -0.029767 0.024519 0.001409 15 H 0.000980 -0.007552 -0.021172 -0.006646 -0.027196 -0.004099 16 H 0.009141 -0.046766 0.432187 -0.040512 0.002857 -0.001412 17 H -0.009407 -0.039810 0.437262 -0.031306 -0.015150 0.015758 18 H -0.029203 0.394048 -0.017734 0.003587 0.000550 0.004804 19 H 0.405803 -0.036103 0.003528 0.004056 0.011524 -0.033226 20 H 0.219004 0.147956 -0.034878 0.018793 0.001432 -0.066028 7 8 9 10 11 12 1 C -0.056925 -0.039183 0.001798 0.017320 0.006816 0.018653 2 C -0.010325 0.012245 -0.007526 -0.003693 -0.008817 -0.066848 3 C 0.010052 0.001840 -0.000962 0.014779 -0.054543 -0.010783 4 C -0.003656 0.006334 -0.069299 -0.050047 0.443454 0.107378 5 C -0.055965 -0.046960 0.486207 0.423765 -0.025957 0.060440 6 C 0.451330 0.425306 -0.069232 -0.032428 -0.020016 -0.120726 7 H 0.506584 -0.027457 0.005691 -0.007427 0.000663 0.001257 8 H -0.027457 0.518304 -0.005975 -0.002579 0.000124 -0.001255 9 H 0.005691 -0.005975 0.533390 -0.032718 0.006539 0.003897 10 H -0.007427 -0.002579 -0.032718 0.552914 -0.007275 -0.008160 11 H 0.000663 0.000124 0.006539 -0.007275 0.590349 -0.021938 12 C 0.001257 -0.001255 0.003897 -0.008160 -0.021938 5.387930 13 H 0.000017 -0.000013 -0.000089 0.004138 -0.006423 0.419279 14 H -0.000010 0.000013 -0.000345 -0.000063 -0.006762 0.394650 15 H -0.000002 0.000024 0.003444 -0.000299 0.007131 0.435611 16 H 0.000203 0.000031 -0.000038 -0.000193 -0.009331 -0.003530 17 H -0.000222 0.000162 0.001011 -0.000213 0.006459 -0.011870 18 H -0.000322 -0.000112 -0.000095 0.000065 -0.000109 0.000931 19 H -0.000322 -0.002974 -0.000118 -0.000213 -0.000101 0.000467 20 H 0.003969 -0.005103 0.001899 -0.000022 -0.000380 0.002849 13 14 15 16 17 18 1 C 0.000513 -0.001661 0.000980 0.009141 -0.009407 -0.029203 2 C -0.003839 0.009024 -0.007552 -0.046766 -0.039810 0.394048 3 C 0.030643 -0.023450 -0.021172 0.432187 0.437262 -0.017734 4 C -0.052446 -0.029767 -0.006646 -0.040512 -0.031306 0.003587 5 C -0.019587 0.024519 -0.027196 0.002857 -0.015150 0.000550 6 C 0.000600 0.001409 -0.004099 -0.001412 0.015758 0.004804 7 H 0.000017 -0.000010 -0.000002 0.000203 -0.000222 -0.000322 8 H -0.000013 0.000013 0.000024 0.000031 0.000162 -0.000112 9 H -0.000089 -0.000345 0.003444 -0.000038 0.001011 -0.000095 10 H 0.004138 -0.000063 -0.000299 -0.000193 -0.000213 0.000065 11 H -0.006423 -0.006762 0.007131 -0.009331 0.006459 -0.000109 12 C 0.419279 0.394650 0.435611 -0.003530 -0.011870 0.000931 13 H 0.547140 -0.024070 -0.029970 -0.000269 -0.000072 0.000014 14 H -0.024070 0.551587 -0.030697 0.002856 -0.000440 -0.000017 15 H -0.029970 -0.030697 0.538418 -0.000421 0.004116 -0.000011 16 H -0.000269 0.002856 -0.000421 0.509276 -0.026663 -0.005082 17 H -0.000072 -0.000440 0.004116 -0.026663 0.500458 0.001064 18 H 0.000014 -0.000017 -0.000011 -0.005082 0.001064 0.447629 19 H -0.000002 -0.000002 -0.000003 -0.000231 -0.000104 -0.003856 20 H -0.000003 -0.000007 -0.000030 0.002363 -0.008312 -0.006193 19 20 1 C 0.405803 0.219004 2 C -0.036103 0.147956 3 C 0.003528 -0.034878 4 C 0.004056 0.018793 5 C 0.011524 0.001432 6 C -0.033226 -0.066028 7 H -0.000322 0.003969 8 H -0.002974 -0.005103 9 H -0.000118 0.001899 10 H -0.000213 -0.000022 11 H -0.000101 -0.000380 12 C 0.000467 0.002849 13 H -0.000002 -0.000003 14 H -0.000002 -0.000007 15 H -0.000003 -0.000030 16 H -0.000231 0.002363 17 H -0.000104 -0.008312 18 H -0.003856 -0.006193 19 H 0.450352 -0.005121 20 H -0.005121 0.448016 Mulliken charges: 1 1 C -0.041258 2 C 0.044164 3 C -0.398338 4 C 0.411845 5 C -0.254841 6 C -0.353764 7 H 0.182867 8 H 0.167227 9 H 0.142524 10 H 0.132350 11 H 0.100116 12 C -0.588234 13 H 0.134441 14 H 0.133235 15 H 0.138373 16 H 0.175536 17 H 0.177278 18 H 0.210039 19 H 0.206646 20 H 0.279795 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.445183 2 C 0.254203 3 C -0.045524 4 C 0.511960 5 C 0.020032 6 C -0.003670 12 C -0.182185 APT charges: 1 1 C 0.271076 2 C 0.374269 3 C -0.082909 4 C 0.143243 5 C 0.093237 6 C -0.032369 7 H 0.043481 8 H 0.028207 9 H -0.032559 10 H -0.011955 11 H -0.058872 12 C 0.090010 13 H -0.021545 14 H -0.025962 15 H -0.023383 16 H 0.046664 17 H 0.056139 18 H 0.095991 19 H 0.104231 20 H -0.056995 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.318312 2 C 0.470260 3 C 0.019895 4 C 0.084371 5 C 0.048723 6 C 0.039319 12 C 0.019120 Electronic spatial extent (au): = 806.1339 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6098 Y= 2.3478 Z= 0.6553 Tot= 6.1165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.8444 YY= -34.1024 ZZ= -40.5419 XY= -2.3161 XZ= -1.4466 YZ= 1.0147 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6519 YY= 0.3938 ZZ= -6.0457 XY= -2.3161 XZ= -1.4466 YZ= 1.0147 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.9550 YYY= 9.8969 ZZZ= 1.7772 XYY= -9.6142 XXY= 5.7049 XXZ= 0.9827 XZZ= -3.9538 YZZ= 1.3066 YYZ= -1.2839 XYZ= -1.3062 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -578.3782 YYYY= -304.1788 ZZZZ= -86.9274 XXXY= -11.4999 XXXZ= -4.8185 YYYX= -10.9720 YYYZ= -0.9194 ZZZX= -0.7419 ZZZY= 3.6713 XXYY= -145.0310 XXZZ= -119.4759 YYZZ= -68.3766 XXYZ= 2.0820 YYXZ= -3.5094 ZZXY= 1.5614 N-N= 3.193405808016D+02 E-N=-1.262759092483D+03 KE= 2.730256931829D+02 Exact polarizability: 105.996 5.036 103.793 0.220 1.658 83.085 Approx polarizability: 108.284 6.741 113.041 -0.140 2.080 99.060 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -179.6839 -10.9381 -0.0002 0.0001 0.0004 18.9952 Low frequencies --- 33.1975 132.3463 201.7698 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 108.5281159 295.5735502 7.0479688 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 -- -178.2910 131.9958 201.6938 Red. masses -- 1.8204 1.9924 1.7460 Frc consts -- 0.0341 0.0205 0.0418 IR Inten -- 456.5475 7.6242 0.5056 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.20 0.01 0.01 -0.10 0.00 -0.01 -0.03 2 6 -0.06 -0.04 0.14 0.01 0.01 -0.09 -0.00 -0.02 0.09 3 6 0.02 0.02 0.03 -0.00 -0.02 0.18 0.00 0.01 -0.01 4 6 -0.01 0.01 -0.00 -0.03 0.02 0.05 -0.01 -0.02 0.05 5 6 0.00 0.01 0.00 0.01 0.01 0.08 -0.04 0.05 0.15 6 6 -0.01 0.01 0.05 0.01 -0.01 0.05 0.04 0.01 -0.14 7 1 -0.07 -0.06 0.06 0.03 -0.14 0.09 0.28 0.16 -0.21 8 1 -0.05 0.06 0.07 -0.01 0.06 0.13 -0.04 -0.11 -0.36 9 1 0.01 0.00 0.00 0.01 0.05 0.07 -0.25 0.23 0.15 10 1 -0.02 0.00 -0.01 0.02 0.01 0.10 0.02 0.02 0.38 11 1 -0.03 0.01 -0.00 -0.16 0.08 0.05 -0.08 -0.11 0.06 12 6 -0.00 -0.02 -0.02 0.02 -0.01 -0.15 0.01 -0.02 -0.08 13 1 -0.01 -0.02 -0.03 -0.04 0.01 -0.27 -0.07 -0.12 0.06 14 1 -0.00 -0.01 -0.01 -0.04 0.01 -0.18 0.01 -0.14 -0.31 15 1 0.01 -0.03 -0.02 0.17 -0.07 -0.17 0.13 0.20 -0.11 16 1 -0.01 -0.05 -0.06 0.15 0.11 0.40 -0.09 -0.05 -0.13 17 1 0.13 -0.02 -0.01 -0.16 -0.23 0.31 0.08 0.12 -0.08 18 1 -0.10 -0.06 -0.16 0.01 0.02 -0.20 -0.01 -0.02 0.23 19 1 -0.01 -0.10 0.12 0.04 0.01 -0.36 0.00 -0.01 0.01 20 1 0.53 0.73 -0.02 -0.28 -0.05 -0.13 0.05 -0.15 0.03 4 5 6 A A A Frequencies -- 240.3473 309.2085 410.4308 Red. masses -- 1.0659 2.3352 1.8478 Frc consts -- 0.0363 0.1315 0.1834 IR Inten -- 0.2194 0.6449 5.1198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.00 0.00 0.06 -0.03 0.00 0.01 0.04 2 6 0.00 0.00 -0.00 0.06 0.01 0.02 -0.06 0.05 -0.07 3 6 0.00 -0.01 0.03 0.05 -0.12 -0.00 -0.05 0.08 -0.01 4 6 0.00 0.00 -0.00 -0.00 -0.14 0.03 -0.01 0.01 0.18 5 6 0.01 -0.03 -0.05 -0.05 -0.12 0.03 0.03 -0.12 0.00 6 6 -0.01 0.00 0.01 -0.07 0.02 -0.02 0.02 0.02 -0.01 7 1 -0.06 -0.02 0.02 -0.05 0.06 -0.03 0.07 0.21 -0.08 8 1 0.00 0.02 0.05 -0.15 0.05 -0.07 -0.04 -0.07 -0.18 9 1 0.06 -0.11 -0.05 -0.08 -0.16 0.04 0.08 -0.48 0.02 10 1 -0.01 -0.01 -0.14 -0.13 -0.16 0.01 -0.00 -0.04 -0.34 11 1 0.01 0.02 -0.01 -0.01 -0.18 0.04 -0.03 0.01 0.18 12 6 -0.00 0.02 0.01 0.01 0.23 -0.02 0.06 -0.03 -0.04 13 1 -0.10 -0.21 0.50 0.32 0.40 -0.06 -0.06 -0.04 -0.18 14 1 0.09 -0.28 -0.44 -0.31 0.42 -0.04 -0.01 -0.05 -0.14 15 1 0.00 0.58 -0.03 0.04 0.28 -0.03 0.31 -0.07 -0.07 16 1 0.03 0.02 0.09 0.11 -0.17 -0.04 -0.04 -0.09 -0.21 17 1 -0.02 -0.07 0.06 0.10 -0.11 -0.02 -0.09 0.33 -0.08 18 1 0.01 0.01 -0.03 0.13 0.06 0.02 -0.10 0.03 -0.21 19 1 0.00 0.01 -0.01 0.00 0.11 -0.01 -0.01 -0.05 0.09 20 1 -0.01 0.03 -0.00 0.06 0.09 -0.00 0.04 0.19 -0.00 7 8 9 A A A Frequencies -- 427.9134 449.5067 511.3047 Red. masses -- 1.7733 2.3133 3.3947 Frc consts -- 0.1913 0.2754 0.5229 IR Inten -- 29.0569 2.4466 3.9221 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.09 -0.13 0.01 -0.08 -0.05 0.10 -0.07 2 6 0.07 0.04 0.08 -0.04 -0.05 0.07 -0.14 0.11 0.09 3 6 0.01 0.08 -0.01 -0.03 -0.02 -0.02 -0.13 -0.14 -0.02 4 6 -0.08 0.02 0.04 0.13 0.02 0.05 0.01 -0.11 -0.08 5 6 0.00 -0.06 -0.00 -0.03 0.05 -0.04 0.17 -0.05 0.04 6 6 0.01 -0.07 0.02 -0.10 0.02 0.02 0.18 0.17 0.05 7 1 -0.06 -0.33 0.11 -0.23 -0.25 0.12 0.28 0.17 0.04 8 1 -0.03 0.13 0.23 -0.01 0.14 0.27 0.11 0.15 -0.05 9 1 0.05 -0.16 -0.00 -0.05 0.02 -0.03 0.33 -0.05 0.03 10 1 0.07 0.01 -0.12 -0.11 0.01 -0.03 0.01 -0.10 -0.05 11 1 -0.12 0.03 0.04 0.20 0.03 0.04 0.00 -0.17 -0.08 12 6 -0.10 0.00 -0.00 0.22 -0.00 -0.00 -0.03 -0.05 0.01 13 1 -0.12 -0.00 -0.00 0.16 -0.01 -0.07 0.00 -0.06 0.07 14 1 -0.10 -0.00 -0.01 0.18 -0.02 -0.07 0.04 -0.05 0.08 15 1 -0.09 0.00 -0.00 0.35 -0.01 -0.02 -0.16 -0.06 0.03 16 1 -0.14 -0.06 -0.26 -0.24 -0.06 -0.17 -0.18 -0.15 -0.05 17 1 0.18 0.34 -0.16 0.03 0.20 -0.11 0.02 -0.13 -0.08 18 1 0.02 0.01 0.29 0.02 -0.02 0.24 -0.04 0.17 0.16 19 1 0.14 0.06 -0.33 -0.11 0.07 -0.24 -0.04 -0.10 -0.33 20 1 -0.16 -0.35 -0.03 -0.27 -0.25 -0.02 -0.40 0.01 -0.01 10 11 12 A A A Frequencies -- 670.4892 743.8131 787.2035 Red. masses -- 1.4401 2.2087 1.6626 Frc consts -- 0.3814 0.7200 0.6070 IR Inten -- 20.0193 6.0644 2.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.03 -0.10 0.00 -0.06 -0.06 0.00 -0.06 2 6 -0.07 0.12 -0.03 0.07 -0.12 -0.05 0.01 -0.02 0.02 3 6 -0.06 0.02 -0.04 0.03 -0.12 -0.03 0.04 0.10 -0.07 4 6 0.00 -0.03 0.01 -0.02 0.04 0.12 0.01 0.04 -0.07 5 6 0.01 -0.05 0.01 0.04 0.12 0.01 0.00 -0.05 0.12 6 6 0.02 -0.04 -0.05 0.04 0.11 -0.01 -0.07 -0.03 0.06 7 1 -0.12 -0.33 0.06 0.10 -0.11 0.06 0.32 0.10 -0.02 8 1 0.00 0.20 0.23 0.15 0.14 0.13 -0.24 -0.13 -0.24 9 1 -0.12 0.04 0.01 0.17 -0.21 0.02 0.28 -0.34 0.12 10 1 0.06 -0.06 0.14 -0.02 0.19 -0.34 -0.07 0.03 -0.28 11 1 0.04 -0.07 0.01 -0.03 -0.02 0.12 -0.07 -0.11 -0.05 12 6 0.04 -0.01 0.01 -0.11 0.01 -0.00 0.04 0.01 -0.01 13 1 0.02 -0.01 -0.02 -0.21 -0.01 -0.11 0.05 -0.02 0.07 14 1 0.03 -0.01 -0.02 -0.14 -0.02 -0.08 0.17 -0.00 0.11 15 1 0.10 -0.02 0.00 0.05 -0.03 -0.02 -0.13 -0.03 0.02 16 1 0.17 0.11 0.18 0.09 -0.13 -0.01 0.09 0.31 0.21 17 1 -0.23 -0.19 0.09 -0.11 -0.06 0.00 -0.05 -0.22 0.07 18 1 -0.11 0.09 0.38 0.23 -0.03 0.32 -0.02 -0.04 0.26 19 1 -0.01 -0.07 0.42 -0.14 0.04 0.31 -0.07 0.09 -0.02 20 1 0.37 -0.18 -0.02 0.33 -0.23 -0.05 0.05 -0.17 -0.03 13 14 15 A A A Frequencies -- 864.9243 895.8787 899.3584 Red. masses -- 2.4073 2.1771 1.7647 Frc consts -- 1.0610 1.0295 0.8410 IR Inten -- 5.2023 2.3703 4.5599 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.08 0.02 -0.08 -0.06 0.00 0.08 -0.01 -0.02 2 6 0.01 -0.06 0.05 -0.08 -0.00 -0.04 0.05 -0.07 -0.08 3 6 -0.07 0.01 -0.11 0.14 0.15 0.08 -0.10 -0.02 0.10 4 6 -0.02 -0.02 0.02 0.02 -0.13 -0.01 0.00 0.02 -0.06 5 6 -0.16 0.07 -0.02 -0.05 0.03 -0.02 -0.02 -0.06 0.03 6 6 0.05 0.14 0.05 0.08 0.08 -0.01 -0.02 0.11 0.03 7 1 -0.03 0.16 0.04 0.04 -0.09 0.05 0.03 0.12 0.02 8 1 -0.00 0.17 0.03 0.22 0.07 0.12 -0.18 0.18 -0.04 9 1 -0.10 -0.17 -0.01 -0.01 -0.04 -0.02 0.03 0.05 0.02 10 1 -0.30 0.06 -0.23 -0.21 -0.05 -0.07 -0.20 -0.17 0.09 11 1 0.14 -0.19 0.02 -0.14 -0.05 -0.01 -0.21 0.21 -0.06 12 6 0.03 -0.01 0.03 -0.01 -0.07 -0.03 0.05 0.01 -0.04 13 1 0.03 0.03 -0.09 0.46 0.11 0.16 0.09 -0.04 0.16 14 1 -0.12 0.01 -0.10 -0.32 0.14 0.02 0.27 -0.00 0.18 15 1 0.24 0.01 0.00 -0.22 0.17 -0.01 -0.29 -0.02 0.01 16 1 -0.02 0.25 0.21 0.15 0.03 -0.06 -0.27 -0.13 -0.12 17 1 -0.15 -0.33 0.04 0.13 0.22 0.06 -0.16 0.35 -0.01 18 1 -0.18 -0.17 -0.01 -0.23 -0.08 0.09 0.04 -0.08 0.09 19 1 0.23 -0.20 -0.26 -0.10 -0.24 0.07 0.06 -0.03 0.18 20 1 -0.08 -0.11 0.05 -0.02 -0.20 -0.03 0.32 -0.21 -0.04 16 17 18 A A A Frequencies -- 952.6307 966.6722 1001.2605 Red. masses -- 2.0181 1.5104 1.7022 Frc consts -- 1.0790 0.8316 1.0055 IR Inten -- 11.7095 2.4502 3.9838 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.04 -0.02 -0.00 -0.04 0.01 0.05 0.01 2 6 -0.02 0.11 -0.04 0.01 -0.04 -0.02 0.07 -0.06 0.03 3 6 -0.04 -0.08 0.06 -0.00 0.07 0.00 -0.12 0.06 -0.01 4 6 -0.06 -0.03 -0.02 0.07 -0.02 -0.01 -0.00 -0.07 0.01 5 6 -0.07 0.13 -0.06 0.05 -0.08 -0.05 0.09 0.05 0.02 6 6 -0.02 -0.12 0.10 -0.03 0.04 0.08 -0.04 -0.02 -0.05 7 1 0.43 0.11 -0.01 0.08 0.22 0.01 -0.09 -0.06 -0.03 8 1 -0.08 -0.32 -0.22 -0.16 -0.04 -0.15 -0.02 0.03 0.03 9 1 0.27 0.11 -0.08 0.12 0.32 -0.07 0.11 -0.01 0.02 10 1 -0.07 0.18 -0.22 -0.03 -0.22 0.29 0.22 0.14 -0.06 11 1 0.03 0.13 -0.04 0.39 0.16 -0.05 -0.07 -0.14 0.02 12 6 0.06 -0.05 0.04 -0.10 -0.02 0.04 0.01 -0.10 -0.01 13 1 0.25 0.07 -0.00 -0.15 0.05 -0.20 0.44 0.09 0.09 14 1 -0.21 0.06 -0.08 -0.33 -0.02 -0.23 -0.36 0.12 -0.03 15 1 0.18 0.10 0.01 0.30 0.03 -0.02 -0.06 0.16 -0.01 16 1 0.00 -0.24 -0.12 -0.02 0.11 0.05 -0.28 0.23 0.13 17 1 0.04 0.12 -0.04 -0.11 0.08 0.04 -0.27 0.05 0.04 18 1 0.01 0.13 0.20 -0.02 -0.06 0.19 0.10 -0.05 -0.20 19 1 0.04 0.01 0.10 -0.02 0.01 -0.02 0.03 0.36 -0.00 20 1 0.16 -0.09 -0.07 0.09 -0.13 -0.03 0.09 0.10 0.04 19 20 21 A A A Frequencies -- 1051.6234 1081.4515 1106.1062 Red. masses -- 1.7859 1.5860 1.8410 Frc consts -- 1.1637 1.0929 1.3271 IR Inten -- 3.2582 7.9183 5.9759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.06 -0.02 0.02 0.01 0.03 0.06 -0.02 -0.01 2 6 0.08 -0.02 0.03 -0.03 0.03 -0.01 -0.01 0.04 -0.00 3 6 -0.05 0.04 -0.01 -0.01 -0.01 0.08 -0.01 -0.04 -0.02 4 6 -0.01 0.01 -0.02 0.12 -0.03 -0.07 0.20 0.03 0.05 5 6 -0.13 -0.06 -0.03 -0.02 0.04 0.08 -0.03 0.03 0.01 6 6 0.15 -0.05 0.03 -0.02 -0.02 -0.07 -0.03 -0.05 0.01 7 1 0.36 -0.20 0.06 0.17 -0.29 0.00 -0.04 0.04 -0.02 8 1 0.42 -0.19 0.11 -0.03 0.10 0.07 -0.09 -0.05 -0.04 9 1 -0.18 -0.05 -0.03 0.19 -0.18 0.08 -0.12 -0.14 0.03 10 1 -0.33 -0.20 0.05 -0.26 -0.00 -0.20 -0.07 0.04 -0.06 11 1 0.04 0.09 -0.04 0.32 -0.14 -0.07 0.20 0.04 0.05 12 6 0.01 0.01 0.01 -0.07 0.03 0.01 -0.09 -0.03 -0.10 13 1 -0.03 0.00 -0.03 -0.23 -0.01 -0.12 0.08 -0.01 0.10 14 1 0.02 -0.01 -0.02 -0.04 -0.05 -0.10 -0.11 0.08 0.08 15 1 0.06 -0.01 0.00 0.08 -0.06 -0.01 -0.43 0.05 -0.06 16 1 -0.20 0.18 0.08 -0.27 0.01 -0.02 -0.05 0.03 0.04 17 1 -0.14 0.05 0.02 0.26 0.05 -0.03 -0.28 0.13 0.02 18 1 0.33 0.13 -0.07 -0.18 -0.05 -0.39 0.20 0.16 0.31 19 1 -0.09 0.17 0.12 0.02 0.13 0.12 0.02 -0.26 0.15 20 1 -0.02 0.21 -0.01 0.15 -0.16 0.04 -0.35 0.32 -0.06 22 23 24 A A A Frequencies -- 1121.2230 1166.3101 1173.6446 Red. masses -- 1.3147 1.1374 1.7150 Frc consts -- 0.9737 0.9116 1.3919 IR Inten -- 14.7719 3.7683 6.9255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.02 0.01 0.02 -0.02 0.03 0.02 2 6 -0.02 0.02 0.02 -0.01 -0.03 0.06 -0.06 0.02 0.03 3 6 -0.03 0.01 -0.01 0.01 0.00 -0.05 0.03 -0.09 -0.06 4 6 0.07 -0.06 0.07 -0.01 -0.02 0.04 0.04 0.16 0.02 5 6 0.01 0.04 -0.05 0.01 0.01 -0.02 -0.04 -0.07 0.02 6 6 -0.01 -0.02 0.05 -0.02 0.01 -0.04 0.04 0.00 0.01 7 1 -0.07 0.17 -0.01 0.34 -0.28 0.03 0.08 -0.06 0.03 8 1 0.29 -0.30 -0.00 -0.12 0.13 0.01 -0.11 0.12 0.00 9 1 -0.10 0.01 -0.03 0.29 0.18 -0.04 -0.11 -0.06 0.03 10 1 -0.13 -0.07 0.05 -0.22 -0.12 0.02 0.08 -0.02 0.06 11 1 -0.01 -0.13 0.08 -0.03 0.27 0.01 0.06 0.45 -0.00 12 6 -0.02 0.04 -0.06 0.01 0.01 -0.02 -0.01 -0.09 -0.02 13 1 -0.12 -0.07 0.08 -0.01 -0.02 0.04 0.31 0.06 0.05 14 1 0.18 -0.01 0.10 0.06 0.00 0.04 -0.27 0.10 0.02 15 1 -0.26 -0.08 -0.02 -0.06 -0.01 -0.00 -0.11 0.19 -0.03 16 1 0.16 -0.04 0.02 0.41 -0.16 -0.05 0.01 -0.03 0.01 17 1 -0.12 0.00 0.02 -0.31 0.07 0.04 0.10 -0.16 -0.05 18 1 -0.20 -0.08 -0.05 -0.20 -0.14 -0.14 -0.04 0.03 -0.33 19 1 0.06 0.35 -0.36 0.03 0.20 0.11 0.01 0.02 -0.25 20 1 0.42 -0.22 0.05 -0.25 0.08 0.06 0.34 -0.31 0.11 25 26 27 A A A Frequencies -- 1213.6672 1260.2425 1273.1787 Red. masses -- 1.3206 1.1525 1.2511 Frc consts -- 1.1461 1.0785 1.1949 IR Inten -- 9.6412 9.6603 3.0705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.03 -0.06 0.03 0.04 -0.01 0.03 -0.01 -0.08 2 6 0.02 0.01 0.05 -0.02 -0.05 -0.05 0.02 0.03 0.03 3 6 0.00 0.01 -0.02 -0.00 -0.01 0.02 -0.02 -0.02 -0.02 4 6 0.00 -0.04 0.08 0.01 0.04 0.00 -0.00 0.05 -0.02 5 6 -0.01 -0.00 -0.08 -0.00 -0.02 -0.02 0.06 0.01 0.05 6 6 -0.01 0.01 0.06 0.02 0.01 0.03 -0.04 0.00 -0.00 7 1 0.24 0.03 0.03 0.16 0.01 0.02 -0.34 0.23 -0.05 8 1 -0.18 0.05 -0.06 0.04 -0.01 0.02 0.37 -0.29 0.04 9 1 -0.11 0.12 -0.08 -0.29 -0.09 0.00 -0.00 -0.10 0.06 10 1 0.21 0.07 0.06 0.15 0.04 0.03 -0.35 -0.20 0.03 11 1 0.01 -0.16 0.09 0.08 -0.06 0.01 -0.15 0.17 -0.02 12 6 0.00 0.02 -0.04 -0.00 -0.02 -0.01 -0.00 -0.03 0.02 13 1 -0.03 -0.05 0.08 0.06 0.01 0.01 0.06 0.03 -0.04 14 1 0.11 0.02 0.08 -0.04 0.02 0.02 -0.10 0.01 -0.03 15 1 -0.15 -0.05 -0.01 -0.04 0.04 -0.01 0.07 0.07 0.01 16 1 -0.17 0.16 0.08 -0.08 -0.06 -0.06 0.11 -0.05 -0.01 17 1 0.16 -0.11 -0.03 0.27 -0.16 -0.03 0.06 -0.05 -0.03 18 1 0.02 0.01 -0.44 -0.43 -0.29 0.27 -0.07 -0.03 -0.17 19 1 -0.07 -0.21 0.44 0.04 0.49 0.22 -0.02 0.01 0.39 20 1 -0.16 -0.37 -0.01 -0.22 0.16 -0.09 -0.25 -0.23 -0.07 28 29 30 A A A Frequencies -- 1282.6673 1339.6411 1342.0806 Red. masses -- 1.3015 1.2902 1.3368 Frc consts -- 1.2616 1.3642 1.4187 IR Inten -- 1.4905 1.3727 2.8331 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 -0.00 0.03 -0.02 -0.02 -0.04 -0.00 2 6 0.00 0.02 -0.05 0.01 -0.01 -0.00 0.04 -0.01 0.01 3 6 -0.03 0.02 -0.02 0.01 0.00 -0.00 -0.11 0.07 0.04 4 6 -0.03 0.02 0.10 -0.05 -0.04 0.03 -0.05 0.04 -0.02 5 6 0.05 0.00 -0.02 -0.10 -0.04 0.06 0.03 0.01 0.01 6 6 -0.05 0.01 -0.04 0.04 -0.01 -0.03 0.00 0.01 0.01 7 1 0.09 -0.14 -0.00 -0.34 0.17 -0.05 0.03 -0.02 0.01 8 1 0.04 -0.03 0.00 0.19 -0.06 0.05 -0.08 0.05 -0.01 9 1 0.29 0.20 -0.05 0.50 0.19 0.01 -0.18 -0.10 0.03 10 1 -0.39 -0.25 0.09 0.23 0.17 -0.08 -0.05 -0.03 -0.01 11 1 -0.02 0.03 0.10 0.52 0.24 -0.03 0.56 -0.24 -0.04 12 6 0.01 -0.01 -0.03 0.01 0.01 -0.05 0.00 -0.02 -0.04 13 1 0.06 -0.03 0.10 0.04 -0.04 0.12 0.13 0.01 0.05 14 1 0.00 0.06 0.09 0.11 0.03 0.10 0.04 0.02 0.07 15 1 -0.09 0.02 -0.02 -0.08 -0.04 -0.03 -0.06 0.05 -0.03 16 1 -0.25 0.16 0.05 -0.07 0.03 0.00 0.52 -0.31 -0.11 17 1 0.49 -0.34 -0.07 0.02 -0.03 0.00 0.21 -0.07 -0.02 18 1 0.11 0.08 0.18 -0.11 -0.08 0.02 0.25 0.11 -0.06 19 1 0.03 -0.04 -0.11 -0.02 0.02 0.09 -0.02 -0.01 -0.00 20 1 0.05 0.16 -0.03 -0.04 -0.01 -0.04 -0.01 -0.07 0.02 31 32 33 A A A Frequencies -- 1374.2422 1383.3872 1401.9518 Red. masses -- 1.4406 1.3839 1.6013 Frc consts -- 1.6029 1.5604 1.8543 IR Inten -- 5.6651 3.1632 9.5284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.02 -0.00 -0.00 0.01 0.01 0.00 2 6 -0.04 -0.04 -0.00 0.01 -0.02 -0.01 -0.04 0.00 0.00 3 6 0.01 0.01 0.01 -0.05 0.06 -0.02 0.12 -0.03 0.00 4 6 0.03 0.04 0.02 0.02 -0.13 0.00 -0.14 -0.00 0.00 5 6 -0.03 0.03 -0.02 0.02 0.07 0.01 0.09 0.05 -0.00 6 6 0.14 -0.10 0.01 0.04 -0.04 0.01 -0.01 -0.03 0.00 7 1 -0.40 0.23 -0.05 -0.08 0.13 -0.03 0.04 0.10 -0.04 8 1 -0.44 0.28 -0.09 -0.24 0.18 0.00 -0.08 0.09 0.07 9 1 0.24 0.13 -0.05 -0.22 -0.26 0.05 -0.27 -0.17 0.03 10 1 -0.30 -0.12 0.00 -0.02 0.05 -0.00 -0.31 -0.17 0.03 11 1 -0.19 -0.34 0.07 -0.08 0.73 -0.07 0.52 0.00 -0.04 12 6 -0.00 -0.01 0.01 0.00 0.04 0.01 0.07 -0.00 -0.02 13 1 -0.02 -0.00 -0.02 -0.08 -0.03 0.05 -0.14 -0.12 0.01 14 1 -0.03 0.02 0.02 0.01 -0.04 -0.10 -0.13 0.12 -0.01 15 1 0.01 0.04 0.00 -0.02 -0.17 0.02 -0.23 -0.00 0.02 16 1 0.03 -0.05 -0.05 0.02 -0.01 -0.07 -0.36 0.08 -0.08 17 1 0.00 -0.04 0.03 0.21 -0.26 -0.00 -0.35 0.04 0.13 18 1 0.09 0.04 -0.02 0.10 0.04 0.02 -0.00 0.03 -0.02 19 1 -0.01 0.28 0.11 -0.02 0.07 0.01 0.01 0.03 -0.01 20 1 -0.06 -0.07 -0.01 -0.01 -0.01 -0.01 0.01 -0.03 0.01 34 35 36 A A A Frequencies -- 1415.2194 1432.6247 1444.6094 Red. masses -- 1.2386 1.1731 1.5093 Frc consts -- 1.4616 1.4185 1.8558 IR Inten -- 1.3041 18.9400 0.2863 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.03 -0.01 0.00 0.05 -0.13 -0.01 2 6 -0.03 -0.01 0.00 0.04 0.03 -0.00 -0.13 0.01 -0.00 3 6 0.04 0.01 0.00 -0.02 -0.07 -0.02 0.04 -0.01 -0.01 4 6 -0.01 -0.01 0.00 -0.04 -0.01 0.01 -0.01 -0.02 -0.00 5 6 0.02 0.01 -0.00 0.03 0.02 0.00 -0.01 -0.03 0.01 6 6 -0.01 -0.01 0.00 0.04 -0.01 0.01 -0.01 0.07 0.01 7 1 0.05 0.05 -0.02 -0.10 -0.04 0.03 -0.03 -0.10 0.06 8 1 -0.01 0.03 0.05 -0.17 0.05 -0.11 0.06 -0.06 -0.09 9 1 -0.08 -0.04 0.00 -0.13 -0.02 0.01 -0.05 0.12 0.00 10 1 -0.08 -0.04 0.00 -0.14 -0.05 -0.04 0.13 0.08 -0.11 11 1 0.05 0.02 -0.00 0.12 0.06 -0.01 0.02 0.07 -0.01 12 6 -0.12 0.00 -0.03 -0.02 0.00 -0.02 0.01 0.01 0.00 13 1 0.43 0.18 0.23 0.11 0.03 0.09 -0.02 -0.01 0.01 14 1 0.44 -0.17 0.25 0.11 -0.03 0.06 -0.01 -0.02 -0.06 15 1 0.53 -0.03 -0.10 0.11 -0.03 -0.03 -0.03 -0.07 0.01 16 1 -0.17 -0.03 -0.13 0.16 0.32 0.50 0.02 0.14 0.15 17 1 -0.16 -0.11 0.10 0.20 0.51 -0.27 0.06 0.17 -0.06 18 1 0.06 0.05 -0.01 -0.21 -0.12 0.02 0.46 0.35 -0.05 19 1 0.02 0.04 0.01 -0.04 -0.01 -0.02 0.09 0.63 0.13 20 1 -0.00 -0.03 0.01 0.02 0.07 -0.02 -0.07 -0.09 -0.01 37 38 39 A A A Frequencies -- 1451.1218 1489.8226 1491.7227 Red. masses -- 1.0933 1.0648 1.0475 Frc consts -- 1.3565 1.3924 1.3734 IR Inten -- 35.6936 4.8159 9.1190 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 2 6 -0.03 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 4 6 0.01 0.01 -0.00 -0.00 -0.04 -0.00 0.02 -0.00 -0.02 5 6 -0.01 -0.01 -0.00 -0.01 0.03 -0.02 0.01 -0.02 0.02 6 6 -0.04 -0.05 -0.03 0.00 0.01 0.00 -0.00 -0.00 0.00 7 1 0.33 0.52 -0.23 -0.01 -0.02 0.01 0.02 0.03 -0.01 8 1 0.16 0.31 0.58 -0.02 0.00 -0.03 0.01 0.01 0.03 9 1 0.07 0.00 -0.01 0.09 -0.22 -0.00 -0.11 0.14 0.01 10 1 0.03 -0.00 0.03 0.08 -0.00 0.21 -0.00 0.04 -0.18 11 1 -0.04 -0.03 0.00 -0.00 0.09 -0.01 -0.08 0.00 -0.02 12 6 0.00 -0.00 0.01 0.00 -0.05 -0.00 0.01 -0.00 -0.04 13 1 -0.00 0.01 -0.04 -0.24 -0.02 -0.35 -0.29 -0.33 0.44 14 1 0.00 -0.01 -0.01 0.17 0.12 0.46 -0.30 0.40 0.36 15 1 -0.02 0.02 0.01 0.07 0.65 -0.06 0.38 -0.04 -0.07 16 1 0.12 0.07 0.14 -0.01 0.04 0.03 0.03 -0.02 -0.01 17 1 0.11 0.14 -0.09 0.02 0.02 -0.01 -0.01 0.00 0.00 18 1 0.09 0.05 0.01 0.03 0.03 0.00 -0.00 -0.00 -0.00 19 1 0.01 0.01 -0.01 0.00 0.06 0.01 -0.00 -0.00 -0.01 20 1 0.01 0.01 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 1495.8416 1547.9270 2146.8857 Red. masses -- 1.0816 3.2804 1.0747 Frc consts -- 1.4259 4.6310 2.9185 IR Inten -- 16.2997 23.5186 29.7042 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.13 0.30 0.01 -0.00 -0.02 -0.06 2 6 -0.02 -0.01 -0.00 -0.20 -0.24 -0.04 0.02 0.02 -0.05 3 6 0.01 -0.01 0.00 0.01 0.03 0.00 -0.00 -0.00 0.01 4 6 -0.01 0.02 -0.01 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 5 6 -0.03 0.04 -0.04 0.02 0.01 0.01 -0.00 -0.00 0.00 6 6 -0.01 0.02 -0.00 -0.03 -0.03 0.01 0.00 -0.00 0.01 7 1 0.00 -0.05 0.01 -0.06 -0.22 0.08 -0.01 0.02 -0.01 8 1 0.02 -0.03 -0.04 0.14 -0.33 -0.19 0.01 -0.00 0.01 9 1 0.32 -0.54 -0.01 -0.07 0.02 0.01 0.00 0.00 0.00 10 1 0.13 -0.09 0.60 -0.08 -0.02 -0.07 0.00 -0.00 -0.00 11 1 -0.00 -0.08 -0.01 0.02 0.06 -0.01 -0.00 0.00 -0.00 12 6 0.00 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 13 1 0.02 -0.08 0.27 -0.04 -0.01 -0.02 -0.00 -0.00 -0.00 14 1 -0.14 0.07 -0.06 0.01 0.02 0.04 0.00 -0.00 0.00 15 1 0.10 -0.26 -0.00 0.01 0.04 -0.00 0.00 0.00 0.00 16 1 0.03 0.01 0.04 0.26 0.08 0.19 -0.04 0.01 -0.00 17 1 0.00 0.07 -0.02 0.27 0.17 -0.13 0.01 -0.00 -0.00 18 1 0.03 0.02 -0.00 0.35 0.05 0.06 -0.03 -0.00 0.05 19 1 0.01 0.04 0.02 0.11 -0.38 -0.02 -0.02 0.02 0.03 20 1 -0.02 -0.00 0.01 -0.00 -0.05 0.16 -0.08 0.03 0.99 43 44 45 A A A Frequencies -- 3007.2004 3017.4073 3022.5149 Red. masses -- 1.0794 1.0709 1.0398 Frc consts -- 5.7512 5.7449 5.5968 IR Inten -- 1.7246 14.7973 32.3103 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 0.02 0.01 0.01 0.02 0.01 0.01 0.01 4 6 -0.00 -0.01 -0.07 -0.00 -0.00 -0.03 0.00 -0.00 -0.00 5 6 0.01 -0.00 0.04 -0.01 0.01 -0.04 0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.01 0.01 0.02 0.04 0.00 0.01 0.01 7 1 0.01 0.03 0.09 -0.04 -0.17 -0.54 -0.02 -0.06 -0.20 8 1 -0.00 -0.01 0.01 -0.05 -0.05 0.06 -0.02 -0.03 0.03 9 1 -0.03 -0.04 -0.53 0.03 0.04 0.57 0.00 0.00 0.03 10 1 -0.04 0.08 0.03 0.07 -0.13 -0.05 -0.01 0.01 0.00 11 1 0.06 0.07 0.80 0.03 0.03 0.37 0.00 0.00 0.02 12 6 -0.00 0.00 0.01 0.01 0.00 0.01 -0.04 -0.00 -0.02 13 1 0.01 -0.03 -0.01 -0.05 0.09 0.04 0.20 -0.39 -0.15 14 1 0.01 0.03 -0.01 -0.05 -0.09 0.05 0.23 0.39 -0.22 15 1 -0.01 -0.01 -0.09 -0.02 -0.01 -0.22 0.06 0.04 0.62 16 1 0.02 0.03 -0.03 -0.02 -0.05 0.05 -0.04 -0.09 0.09 17 1 -0.06 -0.06 -0.17 -0.10 -0.09 -0.29 -0.08 -0.07 -0.23 18 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 3024.6745 3029.3153 3056.3543 Red. masses -- 1.0669 1.0657 1.0953 Frc consts -- 5.7509 5.7621 6.0283 IR Inten -- 19.8790 41.3690 4.3812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.02 0.03 0.03 -0.02 -0.03 -0.02 -0.01 -0.04 0.08 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.00 0.00 0.01 5 6 -0.01 0.01 -0.02 -0.01 0.01 -0.03 0.00 -0.00 0.00 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.02 0.00 0.00 0.00 7 1 0.05 0.20 0.64 0.02 0.10 0.31 -0.00 -0.00 -0.01 8 1 0.10 0.12 -0.12 0.07 0.09 -0.08 -0.00 -0.01 0.00 9 1 0.02 0.02 0.28 0.02 0.03 0.46 -0.00 -0.00 -0.02 10 1 0.06 -0.13 -0.04 0.09 -0.17 -0.06 -0.02 0.04 0.01 11 1 -0.00 -0.00 0.00 0.03 0.03 0.39 -0.01 -0.02 -0.17 12 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 13 1 -0.01 0.02 0.01 0.07 -0.13 -0.05 -0.01 0.03 0.01 14 1 -0.01 -0.01 0.01 0.08 0.13 -0.07 -0.01 -0.02 0.01 15 1 -0.00 -0.00 -0.03 0.02 0.01 0.13 0.00 0.00 0.05 16 1 -0.07 -0.19 0.18 0.10 0.26 -0.24 0.25 0.64 -0.54 17 1 -0.17 -0.17 -0.52 0.15 0.15 0.46 -0.14 -0.14 -0.39 18 1 -0.01 0.02 0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.00 19 1 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 20 1 -0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 3082.1147 3084.3190 3085.9088 Red. masses -- 1.1002 1.0905 1.0976 Frc consts -- 6.1579 6.1123 6.1581 IR Inten -- 38.6178 7.7430 34.7722 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 5 6 -0.01 0.03 0.02 0.01 -0.02 -0.01 0.03 -0.06 -0.04 6 6 0.00 0.00 -0.00 -0.04 -0.05 0.06 0.01 0.01 -0.03 7 1 -0.00 -0.00 -0.02 -0.02 -0.07 -0.18 0.02 0.05 0.14 8 1 -0.03 -0.04 0.03 0.48 0.60 -0.49 -0.16 -0.20 0.17 9 1 -0.01 -0.00 -0.09 -0.00 -0.00 0.01 0.02 0.01 0.27 10 1 0.17 -0.32 -0.10 -0.13 0.26 0.08 -0.35 0.69 0.21 11 1 0.01 0.01 0.10 0.00 0.00 0.04 0.01 0.01 0.11 12 6 0.03 0.01 -0.08 0.00 0.01 -0.01 0.01 0.02 -0.03 13 1 -0.12 0.24 0.07 -0.01 0.02 0.00 0.01 -0.02 -0.02 14 1 -0.27 -0.45 0.23 -0.07 -0.11 0.06 -0.14 -0.23 0.13 15 1 0.08 0.05 0.65 0.01 0.01 0.11 0.03 0.02 0.21 16 1 -0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.02 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 18 1 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 19 1 0.00 0.00 0.00 -0.03 -0.00 -0.01 0.01 -0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3092.5127 3166.8923 3176.9586 Red. masses -- 1.1019 1.0887 1.0930 Frc consts -- 6.2091 6.4334 6.4997 IR Inten -- 47.1476 4.4547 1.3557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.06 0.00 -0.01 -0.06 0.00 -0.01 2 6 -0.00 -0.00 0.00 0.03 -0.05 0.00 -0.03 0.05 -0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 5 6 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 1 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 0.01 8 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 0.02 -0.01 9 1 0.00 0.00 0.05 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.06 0.12 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 0.00 0.01 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 12 6 0.01 -0.09 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 13 1 -0.36 0.69 0.26 0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.25 0.39 -0.23 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.02 -0.01 0.18 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.02 17 1 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 18 1 -0.00 0.00 -0.00 -0.36 0.62 0.00 0.35 -0.60 -0.00 19 1 0.00 0.00 0.00 0.69 -0.05 0.08 0.71 -0.04 0.08 20 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 ------------------- - 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 6 and mass 12.00000 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 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 97.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 411.236952 799.681513 1121.395499 X 0.999990 0.003722 -0.002523 Y -0.003705 0.999971 0.006641 Z 0.002547 -0.006632 0.999975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21062 0.10831 0.07724 Rotational constants (GHZ): 4.38857 2.25682 1.60937 1 imaginary frequencies ignored. Zero-point vibrational energy 477298.0 (Joules/Mol) 114.07696 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 189.91 290.19 345.81 444.88 590.52 (Kelvin) 615.67 646.74 735.65 964.68 1070.18 1132.61 1244.43 1288.97 1293.98 1370.62 1390.83 1440.59 1513.05 1555.97 1591.44 1613.19 1678.06 1688.61 1746.20 1813.21 1831.82 1845.47 1927.44 1930.95 1977.23 1990.39 2017.10 2036.18 2061.23 2078.47 2087.84 2143.52 2146.26 2152.18 2227.12 3088.89 4326.69 4341.38 4348.72 4351.83 4358.51 4397.41 4434.48 4437.65 4439.93 4449.44 4556.45 4570.93 Zero-point correction= 0.181793 (Hartree/Particle) Thermal correction to Energy= 0.188711 Thermal correction to Enthalpy= 0.189655 Thermal correction to Gibbs Free Energy= 0.151300 Sum of electronic and zero-point Energies= -274.250706 Sum of electronic and thermal Energies= -274.243789 Sum of electronic and thermal Enthalpies= -274.242845 Sum of electronic and thermal Free Energies= -274.281200 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.418 27.245 80.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.630 Rotational 0.889 2.981 27.402 Vibrational 116.640 21.283 13.692 Vibration 1 0.612 1.921 2.917 Vibration 2 0.639 1.837 2.118 Vibration 3 0.657 1.779 1.800 Vibration 4 0.699 1.656 1.367 Vibration 5 0.775 1.448 0.925 Vibration 6 0.789 1.409 0.865 Vibration 7 0.808 1.362 0.797 Vibration 8 0.866 1.225 0.630 Q Log10(Q) Ln(Q) Total Bot 0.255208D-69 -69.593106 -160.244049 Total V=0 0.106143D+15 14.025893 32.295813 Vib (Bot) 0.312155D-82 -82.505630 -189.976234 Vib (Bot) 1 0.154370D+01 0.188564 0.434185 Vib (Bot) 2 0.987960D+00 -0.005261 -0.012113 Vib (Bot) 3 0.815693D+00 -0.088473 -0.203717 Vib (Bot) 4 0.611818D+00 -0.213378 -0.491320 Vib (Bot) 5 0.430925D+00 -0.365598 -0.841821 Vib (Bot) 6 0.407844D+00 -0.389506 -0.896872 Vib (Bot) 7 0.381653D+00 -0.418331 -0.963243 Vib (Bot) 8 0.318199D+00 -0.497301 -1.145078 Vib (V=0) 0.129828D+02 1.113369 2.563628 Vib (V=0) 1 0.212266D+01 0.326880 0.752670 Vib (V=0) 2 0.160728D+01 0.206091 0.474542 Vib (V=0) 3 0.145674D+01 0.163383 0.376202 Vib (V=0) 4 0.129014D+01 0.110637 0.254751 Vib (V=0) 5 0.116007D+01 0.064485 0.148483 Vib (V=0) 6 0.114524D+01 0.058897 0.135615 Vib (V=0) 7 0.112901D+01 0.052699 0.121345 Vib (V=0) 8 0.109266D+01 0.038487 0.088619 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.376092D+08 7.575294 17.442760 Rotational 0.217385D+06 5.337230 12.289425 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000245 -0.000027616 0.000010735 2 6 -0.000005498 -0.000009462 -0.000021937 3 6 -0.000003374 -0.000007069 0.000000617 4 6 -0.000005205 0.000003896 0.000003894 5 6 0.000005389 -0.000000588 0.000004433 6 6 0.000009668 -0.000002491 -0.000003183 7 1 0.000007270 -0.000005709 -0.000004262 8 1 0.000014706 -0.000006684 -0.000000933 9 1 0.000007622 0.000001180 0.000005145 10 1 0.000007641 0.000002997 0.000008519 11 1 -0.000005320 0.000002037 -0.000000435 12 6 -0.000006668 0.000007668 0.000010021 13 1 -0.000004690 0.000010096 0.000014080 14 1 -0.000013003 0.000007499 0.000009583 15 1 -0.000003813 0.000007659 0.000010667 16 1 -0.000013389 0.000000411 -0.000005012 17 1 -0.000004210 0.000001769 -0.000002621 18 1 -0.000004222 -0.000008004 -0.000014657 19 1 0.000008217 -0.000011388 -0.000012434 20 1 0.000008634 0.000033801 -0.000012221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033801 RMS 0.000009711 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025292 RMS 0.000003155 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00109 0.00177 0.00263 0.00387 0.00773 Eigenvalues --- 0.01576 0.02590 0.02711 0.03017 0.03305 Eigenvalues --- 0.03623 0.03691 0.03830 0.04125 0.04400 Eigenvalues --- 0.04491 0.04525 0.05083 0.05410 0.06175 Eigenvalues --- 0.06866 0.07264 0.07655 0.08925 0.09890 Eigenvalues --- 0.10402 0.10798 0.11116 0.11798 0.12196 Eigenvalues --- 0.14478 0.14868 0.15860 0.19084 0.19767 Eigenvalues --- 0.24613 0.25021 0.25277 0.28693 0.28906 Eigenvalues --- 0.29729 0.32373 0.32496 0.32520 0.32657 Eigenvalues --- 0.32981 0.33231 0.33559 0.33796 0.34017 Eigenvalues --- 0.34191 0.35396 0.35484 0.40003 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D1 D5 1 0.49196 -0.38249 0.31809 -0.23204 0.20067 D6 D13 D22 D20 D19 1 0.19351 -0.19208 -0.18696 -0.16587 -0.15543 Angle between quadratic step and forces= 79.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026548 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62607 -0.00001 0.00000 -0.00004 -0.00004 2.62603 R2 2.82537 0.00000 0.00000 -0.00007 -0.00007 2.82530 R3 2.05190 -0.00000 0.00000 -0.00000 -0.00000 2.05189 R4 2.43753 -0.00003 0.00000 0.00039 0.00039 2.43792 R5 2.81877 0.00000 0.00000 0.00012 0.00012 2.81890 R6 2.05251 -0.00000 0.00000 -0.00001 -0.00001 2.05251 R7 2.55441 -0.00002 0.00000 -0.00101 -0.00101 2.55340 R8 2.90762 -0.00000 0.00000 -0.00002 -0.00002 2.90760 R9 2.06934 -0.00000 0.00000 -0.00002 -0.00002 2.06932 R10 2.07221 -0.00000 0.00000 -0.00002 -0.00002 2.07219 R11 2.90063 -0.00000 0.00000 -0.00000 -0.00000 2.90063 R12 2.07068 0.00000 0.00000 0.00001 0.00001 2.07069 R13 2.88763 -0.00000 0.00000 -0.00000 -0.00000 2.88762 R14 2.89464 -0.00000 0.00000 0.00000 0.00000 2.89464 R15 2.07035 -0.00000 0.00000 -0.00001 -0.00001 2.07034 R16 2.06165 0.00000 0.00000 -0.00000 -0.00000 2.06164 R17 2.07362 -0.00000 0.00000 0.00001 0.00001 2.07363 R18 2.06255 0.00000 0.00000 0.00001 0.00001 2.06255 R19 2.06333 -0.00000 0.00000 0.00000 0.00000 2.06333 R20 2.06446 0.00000 0.00000 -0.00000 -0.00000 2.06446 R21 2.06668 0.00000 0.00000 0.00000 0.00000 2.06668 A1 2.13159 0.00000 0.00000 0.00006 0.00006 2.13165 A2 2.06056 -0.00000 0.00000 0.00001 0.00001 2.06057 A3 2.08659 0.00000 0.00000 -0.00002 -0.00002 2.08656 A4 1.93246 0.00000 0.00000 0.00003 0.00003 1.93249 A5 1.78693 -0.00000 0.00000 0.00002 0.00002 1.78695 A6 2.14694 0.00000 0.00000 -0.00004 -0.00004 2.14690 A7 2.05881 -0.00000 0.00000 -0.00001 -0.00001 2.05880 A8 2.07695 0.00000 0.00000 0.00004 0.00004 2.07699 A9 1.97103 0.00000 0.00000 -0.00013 -0.00013 1.97090 A10 1.76770 0.00000 0.00000 0.00003 0.00003 1.76773 A11 1.98810 -0.00000 0.00000 -0.00010 -0.00010 1.98800 A12 1.84698 -0.00000 0.00000 0.00004 0.00004 1.84702 A13 1.89380 0.00000 0.00000 0.00006 0.00006 1.89386 A14 1.94464 0.00000 0.00000 -0.00002 -0.00002 1.94462 A15 1.95191 -0.00000 0.00000 -0.00006 -0.00006 1.95186 A16 1.82865 0.00000 0.00000 0.00009 0.00009 1.82874 A17 1.92890 -0.00000 0.00000 -0.00003 -0.00003 1.92887 A18 1.87133 0.00000 0.00000 0.00002 0.00002 1.87135 A19 1.93502 -0.00000 0.00000 0.00001 0.00001 1.93503 A20 1.87831 0.00000 0.00000 0.00001 0.00001 1.87832 A21 1.95742 0.00000 0.00000 -0.00001 -0.00001 1.95741 A22 1.88945 -0.00000 0.00000 0.00001 0.00001 1.88946 A23 1.95697 -0.00000 0.00000 0.00001 0.00001 1.95698 A24 1.91192 -0.00000 0.00000 -0.00001 -0.00001 1.91191 A25 1.91997 0.00000 0.00000 0.00002 0.00002 1.91999 A26 1.90843 0.00000 0.00000 -0.00001 -0.00001 1.90842 A27 1.90306 0.00000 0.00000 -0.00001 -0.00001 1.90306 A28 1.86096 -0.00000 0.00000 0.00000 0.00000 1.86096 A29 1.97002 -0.00000 0.00000 0.00006 0.00006 1.97009 A30 1.83340 -0.00000 0.00000 -0.00007 -0.00007 1.83333 A31 1.90989 0.00000 0.00000 -0.00001 -0.00001 1.90987 A32 1.94071 0.00000 0.00000 0.00004 0.00004 1.94075 A33 1.95556 -0.00000 0.00000 0.00001 0.00001 1.95557 A34 1.84642 0.00000 0.00000 -0.00004 -0.00004 1.84637 A35 1.93185 -0.00000 0.00000 0.00001 0.00001 1.93186 A36 1.94072 0.00000 0.00000 0.00000 0.00000 1.94072 A37 1.93579 -0.00000 0.00000 -0.00000 -0.00000 1.93579 A38 1.88400 0.00000 0.00000 0.00000 0.00000 1.88401 A39 1.88528 0.00000 0.00000 -0.00000 -0.00000 1.88528 A40 1.88413 0.00000 0.00000 -0.00000 -0.00000 1.88413 D1 -0.00091 -0.00000 0.00000 0.00035 0.00035 -0.00055 D2 3.10678 0.00000 0.00000 0.00002 0.00002 3.10680 D3 -3.04068 -0.00000 0.00000 -0.00020 -0.00020 -3.04088 D4 0.06701 0.00000 0.00000 -0.00054 -0.00054 0.06647 D5 0.27924 -0.00000 0.00000 -0.00060 -0.00060 0.27864 D6 -1.83810 -0.00000 0.00000 -0.00063 -0.00063 -1.83873 D7 2.46971 -0.00000 0.00000 -0.00054 -0.00054 2.46917 D8 -2.96565 0.00000 0.00000 -0.00003 -0.00003 -2.96568 D9 1.20020 0.00000 0.00000 -0.00007 -0.00007 1.20014 D10 -0.77517 0.00000 0.00000 0.00002 0.00002 -0.77515 D11 -0.89639 0.00000 0.00000 0.00001 0.00001 -0.89638 D12 -3.01372 0.00000 0.00000 -0.00003 -0.00003 -3.01375 D13 1.29408 0.00000 0.00000 0.00006 0.00006 1.29415 D14 0.23548 0.00000 0.00000 0.00015 0.00015 0.23563 D15 2.37774 0.00000 0.00000 0.00010 0.00010 2.37784 D16 -1.95093 0.00000 0.00000 0.00025 0.00025 -1.95068 D17 -2.87187 -0.00000 0.00000 0.00049 0.00049 -2.87138 D18 -0.72961 -0.00000 0.00000 0.00044 0.00044 -0.72917 D19 1.22491 0.00000 0.00000 0.00059 0.00059 1.22549 D20 1.34283 -0.00000 0.00000 0.00053 0.00053 1.34336 D21 -2.79809 -0.00000 0.00000 0.00048 0.00048 -2.79762 D22 -0.84358 -0.00000 0.00000 0.00063 0.00063 -0.84295 D23 -0.72890 -0.00000 0.00000 -0.00035 -0.00035 -0.72925 D24 1.31354 -0.00000 0.00000 -0.00035 -0.00035 1.31318 D25 -2.91051 -0.00000 0.00000 -0.00032 -0.00032 -2.91083 D26 -2.81675 -0.00000 0.00000 -0.00033 -0.00033 -2.81708 D27 -0.77432 0.00000 0.00000 -0.00033 -0.00033 -0.77465 D28 1.28482 0.00000 0.00000 -0.00030 -0.00030 1.28452 D29 1.42630 -0.00000 0.00000 -0.00039 -0.00039 1.42591 D30 -2.81445 -0.00000 0.00000 -0.00039 -0.00039 -2.81484 D31 -0.75531 -0.00000 0.00000 -0.00036 -0.00036 -0.75567 D32 1.02189 0.00000 0.00000 0.00010 0.00010 1.02199 D33 -1.10021 0.00000 0.00000 0.00012 0.00012 -1.10010 D34 -3.14041 0.00000 0.00000 0.00011 0.00011 -3.14029 D35 -1.01622 -0.00000 0.00000 0.00010 0.00010 -1.01613 D36 -3.13833 0.00000 0.00000 0.00011 0.00011 -3.13821 D37 1.10467 0.00000 0.00000 0.00011 0.00011 1.10477 D38 -3.09246 -0.00000 0.00000 0.00008 0.00008 -3.09238 D39 1.06862 0.00000 0.00000 0.00010 0.00010 1.06872 D40 -0.97157 0.00000 0.00000 0.00009 0.00009 -0.97148 D41 -3.07370 0.00000 0.00000 0.00024 0.00024 -3.07346 D42 -0.97969 0.00000 0.00000 0.00025 0.00025 -0.97944 D43 1.11711 0.00000 0.00000 0.00024 0.00024 1.11736 D44 1.04406 0.00000 0.00000 0.00029 0.00029 1.04434 D45 3.13807 0.00000 0.00000 0.00029 0.00029 3.13836 D46 -1.04832 0.00000 0.00000 0.00029 0.00029 -1.04803 D47 -1.02562 0.00000 0.00000 0.00028 0.00028 -1.02534 D48 1.06839 0.00000 0.00000 0.00028 0.00028 1.06868 D49 -3.11799 0.00000 0.00000 0.00028 0.00028 -3.11771 D50 -0.78813 0.00000 0.00000 0.00037 0.00037 -0.78776 D51 1.26719 0.00000 0.00000 0.00035 0.00035 1.26754 D52 -2.95372 0.00000 0.00000 0.00033 0.00033 -2.95339 D53 1.33597 0.00000 0.00000 0.00035 0.00035 1.33632 D54 -2.89190 0.00000 0.00000 0.00033 0.00033 -2.89156 D55 -0.82962 0.00000 0.00000 0.00031 0.00031 -0.82931 D56 -2.91869 0.00000 0.00000 0.00034 0.00034 -2.91835 D57 -0.86337 0.00000 0.00000 0.00032 0.00032 -0.86305 D58 1.19891 0.00000 0.00000 0.00030 0.00030 1.19921 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-8.308102D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3897 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4951 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0858 -DE/DX = 0.0 ! ! R4 R(1,20) 1.2899 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4916 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0861 -DE/DX = 0.0 ! ! R7 R(2,20) 1.3517 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5386 -DE/DX = 0.0 ! ! R9 R(3,16) 1.095 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0966 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5349 -DE/DX = 0.0 ! ! R12 R(4,11) 1.0958 -DE/DX = 0.0 ! ! R13 R(4,12) 1.5281 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5318 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0956 -DE/DX = 0.0 ! ! R16 R(5,10) 1.091 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0973 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0915 -DE/DX = 0.0 ! ! R19 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0925 -DE/DX = 0.0 ! ! R21 R(12,15) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1308 -DE/DX = 0.0 ! ! A2 A(2,1,19) 118.0612 -DE/DX = 0.0 ! ! A3 A(6,1,19) 119.5527 -DE/DX = 0.0 ! ! A4 A(6,1,20) 110.7219 -DE/DX = 0.0 ! ! A5 A(19,1,20) 102.3836 -DE/DX = 0.0 ! ! A6 A(1,2,3) 123.0105 -DE/DX = 0.0 ! ! A7 A(1,2,18) 117.9609 -DE/DX = 0.0 ! ! A8 A(3,2,18) 119.0006 -DE/DX = 0.0 ! ! A9 A(3,2,20) 112.9319 -DE/DX = 0.0 ! ! A10 A(18,2,20) 101.2818 -DE/DX = 0.0 ! ! A11 A(2,3,4) 113.9095 -DE/DX = 0.0 ! ! A12 A(2,3,16) 105.824 -DE/DX = 0.0 ! ! A13 A(2,3,17) 108.5069 -DE/DX = 0.0 ! ! A14 A(4,3,16) 111.4196 -DE/DX = 0.0 ! ! A15 A(4,3,17) 111.8364 -DE/DX = 0.0 ! ! A16 A(16,3,17) 104.7739 -DE/DX = 0.0 ! ! A17 A(3,4,5) 110.5179 -DE/DX = 0.0 ! ! A18 A(3,4,11) 107.2191 -DE/DX = 0.0 ! ! A19 A(3,4,12) 110.8685 -DE/DX = 0.0 ! ! A20 A(5,4,11) 107.6193 -DE/DX = 0.0 ! ! A21 A(5,4,12) 112.1518 -DE/DX = 0.0 ! ! A22 A(11,4,12) 108.2572 -DE/DX = 0.0 ! ! A23 A(4,5,6) 112.1263 -DE/DX = 0.0 ! ! A24 A(4,5,9) 109.5451 -DE/DX = 0.0 ! ! A25 A(4,5,10) 110.0062 -DE/DX = 0.0 ! ! A26 A(6,5,9) 109.3451 -DE/DX = 0.0 ! ! A27 A(6,5,10) 109.0374 -DE/DX = 0.0 ! ! A28 A(9,5,10) 106.6249 -DE/DX = 0.0 ! ! A29 A(1,6,5) 112.874 -DE/DX = 0.0 ! ! A30 A(1,6,7) 105.0462 -DE/DX = 0.0 ! ! A31 A(1,6,8) 109.4284 -DE/DX = 0.0 ! ! A32 A(5,6,7) 111.1946 -DE/DX = 0.0 ! ! A33 A(5,6,8) 112.0451 -DE/DX = 0.0 ! ! A34 A(7,6,8) 105.7918 -DE/DX = 0.0 ! ! A35 A(4,12,13) 110.6869 -DE/DX = 0.0 ! ! A36 A(4,12,14) 111.1951 -DE/DX = 0.0 ! ! A37 A(4,12,15) 110.9127 -DE/DX = 0.0 ! ! A38 A(13,12,14) 107.9455 -DE/DX = 0.0 ! ! A39 A(13,12,15) 108.0184 -DE/DX = 0.0 ! ! A40 A(14,12,15) 107.9526 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0519 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 178.0055 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -174.2181 -DE/DX = 0.0 ! ! D4 D(19,1,2,18) 3.8393 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 15.9992 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) -105.3151 -DE/DX = 0.0 ! ! D7 D(2,1,6,8) 141.5041 -DE/DX = 0.0 ! ! D8 D(19,1,6,5) -169.919 -DE/DX = 0.0 ! ! D9 D(19,1,6,7) 68.7667 -DE/DX = 0.0 ! ! D10 D(19,1,6,8) -44.4141 -DE/DX = 0.0 ! ! D11 D(20,1,6,5) -51.3594 -DE/DX = 0.0 ! ! D12 D(20,1,6,7) -172.6736 -DE/DX = 0.0 ! ! D13 D(20,1,6,8) 74.1456 -DE/DX = 0.0 ! ! D14 D(1,2,3,4) 13.4922 -DE/DX = 0.0 ! ! D15 D(1,2,3,16) 136.2347 -DE/DX = 0.0 ! ! D16 D(1,2,3,17) -111.7798 -DE/DX = 0.0 ! ! D17 D(18,2,3,4) -164.5459 -DE/DX = 0.0 ! ! D18 D(18,2,3,16) -41.8035 -DE/DX = 0.0 ! ! D19 D(18,2,3,17) 70.182 -DE/DX = 0.0 ! ! D20 D(20,2,3,4) 76.9386 -DE/DX = 0.0 ! ! D21 D(20,2,3,16) -160.3189 -DE/DX = 0.0 ! ! D22 D(20,2,3,17) -48.3334 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -41.7626 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 75.26 -DE/DX = 0.0 ! ! D25 D(2,3,4,12) -166.7601 -DE/DX = 0.0 ! ! D26 D(16,3,4,5) -161.388 -DE/DX = 0.0 ! ! D27 D(16,3,4,11) -44.3653 -DE/DX = 0.0 ! ! D28 D(16,3,4,12) 73.6145 -DE/DX = 0.0 ! ! D29 D(17,3,4,5) 81.7212 -DE/DX = 0.0 ! ! D30 D(17,3,4,11) -161.2562 -DE/DX = 0.0 ! ! D31 D(17,3,4,12) -43.2763 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 58.5498 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -63.0376 -DE/DX = 0.0 ! ! D34 D(3,4,5,10) -179.9322 -DE/DX = 0.0 ! ! D35 D(11,4,5,6) -58.2254 -DE/DX = 0.0 ! ! D36 D(11,4,5,9) -179.8128 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) 63.2927 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) -177.185 -DE/DX = 0.0 ! ! D39 D(12,4,5,9) 61.2275 -DE/DX = 0.0 ! ! D40 D(12,4,5,10) -55.667 -DE/DX = 0.0 ! ! D41 D(3,4,12,13) -176.1099 -DE/DX = 0.0 ! ! D42 D(3,4,12,14) -56.1319 -DE/DX = 0.0 ! ! D43 D(3,4,12,15) 64.0059 -DE/DX = 0.0 ! ! D44 D(5,4,12,13) 59.82 -DE/DX = 0.0 ! ! D45 D(5,4,12,14) 179.7981 -DE/DX = 0.0 ! ! D46 D(5,4,12,15) -60.0641 -DE/DX = 0.0 ! ! D47 D(11,4,12,13) -58.7636 -DE/DX = 0.0 ! ! D48 D(11,4,12,14) 61.2145 -DE/DX = 0.0 ! ! D49 D(11,4,12,15) -178.6477 -DE/DX = 0.0 ! ! D50 D(4,5,6,1) -45.1566 -DE/DX = 0.0 ! ! D51 D(4,5,6,7) 72.6046 -DE/DX = 0.0 ! ! D52 D(4,5,6,8) -169.2355 -DE/DX = 0.0 ! ! D53 D(9,5,6,1) 76.5454 -DE/DX = 0.0 ! ! D54 D(9,5,6,7) -165.6934 -DE/DX = 0.0 ! ! D55 D(9,5,6,8) -47.5335 -DE/DX = 0.0 ! ! D56 D(10,5,6,1) -167.2287 -DE/DX = 0.0 ! ! D57 D(10,5,6,7) -49.4675 -DE/DX = 0.0 ! ! D58 D(10,5,6,8) 68.6924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.240640D+01 0.611646D+01 0.204023D+02 x -0.235625D+01 -0.598898D+01 -0.199771D+02 y -0.352105D+00 -0.894962D+00 -0.298527D+01 z -0.338936D+00 -0.861490D+00 -0.287362D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.976246D+02 0.144665D+02 0.160961D+02 aniso 0.237440D+02 0.351850D+01 0.391486D+01 xx 0.100863D+03 0.149463D+02 0.166300D+02 yx 0.142814D+01 0.211628D+00 0.235468D+00 yy 0.830653D+02 0.123090D+02 0.136956D+02 zx 0.324344D+01 0.480629D+00 0.534772D+00 zy 0.231920D+00 0.343670D-01 0.382384D-01 zz 0.108946D+03 0.161441D+02 0.179627D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01842883 0.11947779 0.00636923 6 -2.55096517 0.49418622 -0.38610897 6 -3.66957733 0.91157506 -2.93953487 6 -1.86704598 0.28329382 -5.13279413 6 0.80826652 1.24524368 -4.55745578 6 1.87699685 0.10361801 -2.12158961 1 2.37667332 -1.89157731 -2.38503058 1 3.61309072 1.04276300 -1.52319062 1 0.78198756 3.30893836 -4.39371230 1 2.07193050 0.79377495 -6.12261152 1 -1.77353555 -1.78020984 -5.27745863 6 -2.88353986 1.32001222 -7.62885882 1 -1.66808319 0.76043490 -9.19949205 1 -4.78457876 0.61212347 -8.01217977 1 -2.96834267 3.38459089 -7.59023327 1 -5.37632375 -0.25667248 -3.00571491 1 -4.36022203 2.86250539 -3.04418325 1 -3.79467593 0.41891721 1.24494429 1 0.64695831 -0.34925419 1.90255379 1 -0.93124599 2.34438516 0.30548068 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.240640D+01 0.611646D+01 0.204023D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.240640D+01 0.611646D+01 0.204023D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.976246D+02 0.144665D+02 0.160961D+02 aniso 0.237440D+02 0.351850D+01 0.391486D+01 xx 0.107318D+03 0.159028D+02 0.176943D+02 yx -0.370188D+01 -0.548561D+00 -0.610357D+00 yy 0.836007D+02 0.123884D+02 0.137839D+02 zx 0.400404D+01 0.593338D+00 0.660178D+00 zy -0.187092D+01 -0.277241D+00 -0.308473D+00 zz 0.101955D+03 0.151082D+02 0.168102D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\30- Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H13(+1) methylcyclohexylium TS3-4 cis\\1,1\C,0.0061 963309,-0.0637562818,-0.0007725024\C,0.0174377861,-0.0571824585,1.3888 216115\C,1.2737468556,-0.0018619366,2.1910629116\C,2.5206778015,0.3744 053725,1.3719077202\C,2.5124623097,-0.3474211345,0.0172995101\C,1.2647 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SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 1 hours 28 minutes 29.3 seconds. Elapsed time: 0 days 0 hours 7 minutes 23.5 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 30 16:59:50 2021.