Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557387/Gau-7907.inp" -scrdir="/scratch/webmo-13362/557387/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 7908. 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 TS2-3 ----------------------------------- 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 1.50175 B2 1.39276 B3 1.49227 B4 1.53806 B5 1.53188 B6 1.09459 B7 1.09051 B8 1.09476 B9 1.09082 B10 1.09764 B11 1.54249 B12 1.09037 B13 1.09073 B14 1.09139 B15 1.42731 B16 1.08729 B17 1.08636 B18 1.09611 B19 1.09107 A1 122.07419 A2 123.94523 A3 111.9845 A4 112.40709 A5 109.36362 A6 109.24384 A7 109.40132 A8 110.47888 A9 106.27552 A10 108.43772 A11 108.74896 A12 111.51739 A13 111.1551 A14 52.69555 A15 117.57904 A16 119.36106 A17 105.66553 A18 109.29307 D1 3.14705 D2 -14.58876 D3 -18.70159 D4 -76.1676 D5 167.49154 D6 61.97126 D7 179.28937 D8 105.53843 D9 -139.76184 D10 -179.15057 D11 -59.70716 D12 61.89559 D13 -71.88198 D14 -178.07817 D15 171.95268 D16 102.59066 D17 -143.58838 Add virtual bond connecting atoms H16 and C2 Dist= 2.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5017 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5319 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0961 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0911 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3928 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.252 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0864 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4923 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5381 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0976 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.5425 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.531 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0948 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0946 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0907 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.4071 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 105.6655 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.2931 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 111.0648 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 111.9091 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 106.1304 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0742 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 89.1337 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 119.3611 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 65.0693 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 117.7374 calculate D2E/DX2 analytically ! ! A12 A(16,2,18) 107.6218 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.9452 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 117.579 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 118.4648 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.9845 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 106.2755 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 108.4377 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 109.99 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 112.8514 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 106.9711 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.6294 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 108.5764 calculate D2E/DX2 analytically ! ! A24 A(4,5,10) 108.7532 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 109.4013 calculate D2E/DX2 analytically ! ! A26 A(6,5,10) 110.4789 calculate D2E/DX2 analytically ! ! A27 A(9,5,10) 106.8158 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.3926 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 109.3636 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 109.2438 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 109.9279 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 110.176 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 106.6152 calculate D2E/DX2 analytically ! ! A34 A(4,12,13) 108.749 calculate D2E/DX2 analytically ! ! A35 A(4,12,14) 111.5174 calculate D2E/DX2 analytically ! ! A36 A(4,12,15) 111.1551 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 108.3696 calculate D2E/DX2 analytically ! ! A38 A(13,12,15) 108.151 calculate D2E/DX2 analytically ! ! A39 A(14,12,15) 108.8009 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -18.7016 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) -78.2384 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 171.9527 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 102.5907 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,16) 43.0538 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) -66.7551 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -143.5884 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,16) 156.8748 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 47.0659 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 45.5465 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -76.1676 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 167.4915 calculate D2E/DX2 analytically ! ! D13 D(19,1,6,5) -72.6045 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,7) 165.6814 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) 49.3406 calculate D2E/DX2 analytically ! ! D16 D(20,1,6,5) 168.9841 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,7) 47.27 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,8) -69.0708 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 3.147 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,17) -178.0782 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,4) 75.029 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,17) -106.1962 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,4) 172.6577 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) -8.5676 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -14.5888 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,11) 105.5384 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,12) -139.7618 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,5) 166.6466 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,11) -73.2262 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,12) 41.4735 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 41.8979 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -79.4189 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,10) 164.706 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -76.037 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,9) 162.6461 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,10) 46.771 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,6) 164.5989 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,9) 43.2821 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,10) -72.593 calculate D2E/DX2 analytically ! ! D40 D(3,4,12,13) -179.1506 calculate D2E/DX2 analytically ! ! D41 D(3,4,12,14) -59.7072 calculate D2E/DX2 analytically ! ! D42 D(3,4,12,15) 61.8956 calculate D2E/DX2 analytically ! ! D43 D(5,4,12,13) 56.1887 calculate D2E/DX2 analytically ! ! D44 D(5,4,12,14) 175.6321 calculate D2E/DX2 analytically ! ! D45 D(5,4,12,15) -62.7652 calculate D2E/DX2 analytically ! ! D46 D(11,4,12,13) -64.9071 calculate D2E/DX2 analytically ! ! D47 D(11,4,12,14) 54.5363 calculate D2E/DX2 analytically ! ! D48 D(11,4,12,15) 176.139 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) -58.8747 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,7) 62.5114 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,8) 179.7216 calculate D2E/DX2 analytically ! ! D52 D(9,5,6,1) 61.9713 calculate D2E/DX2 analytically ! ! D53 D(9,5,6,7) -176.6427 calculate D2E/DX2 analytically ! ! D54 D(9,5,6,8) -59.4325 calculate D2E/DX2 analytically ! ! D55 D(10,5,6,1) 179.2894 calculate D2E/DX2 analytically ! ! D56 D(10,5,6,7) -59.3246 calculate D2E/DX2 analytically ! ! D57 D(10,5,6,8) 57.8856 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 1.501745 3 6 0 1.180169 0.000000 2.241324 4 6 0 2.542638 0.067961 1.636408 5 6 0 2.517227 -0.222199 0.126176 6 6 0 1.341450 0.454097 -0.583931 7 1 0 1.426889 1.541635 -0.494019 8 1 0 1.364775 0.226574 -1.650182 9 1 0 2.455892 -1.305436 -0.019853 10 1 0 3.463472 0.101833 -0.309154 11 1 0 2.908751 1.086930 1.816624 12 6 0 3.470104 -0.887888 2.414503 13 1 0 4.471168 -0.830854 1.986097 14 1 0 3.531430 -0.615638 3.468931 15 1 0 3.125593 -1.920598 2.337337 16 1 0 0.634663 -1.079028 1.482816 17 1 0 1.095241 -0.032320 3.324813 18 1 0 -0.930490 -0.175049 2.034399 19 1 0 -0.230058 -1.030012 -0.295972 20 1 0 -0.828754 0.611270 -0.360490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501745 0.000000 3 C 2.533048 1.392758 0.000000 4 C 3.024476 2.547108 1.492268 0.000000 5 C 2.530163 2.877151 2.512160 1.538063 0.000000 6 C 1.531884 2.521059 2.866056 2.553793 1.531039 7 H 2.157940 2.897538 3.149541 2.820519 2.164391 8 H 2.153380 3.442178 3.902465 3.494881 2.164484 9 H 2.781360 3.170304 2.905951 2.153357 1.094755 10 H 3.478733 3.909650 3.424731 2.152741 1.090820 11 H 3.597551 3.121122 2.085613 1.097640 2.173643 12 C 4.319698 3.696362 2.462141 1.542489 2.566624 13 H 4.962484 4.573430 3.403841 2.156242 2.765439 14 H 4.988336 4.088989 2.722950 2.191611 3.515311 15 H 4.349847 3.762478 2.735432 2.187580 2.853752 16 H 1.940578 1.251981 1.427310 2.231490 2.473596 17 H 3.500711 2.127010 1.087294 2.226147 3.505621 18 H 2.243932 1.086358 2.127990 3.504293 3.940849 19 H 1.096107 2.084620 3.080184 3.553517 2.894538 20 H 1.091071 2.128005 3.343480 3.955890 3.482399 6 7 8 9 10 6 C 0.000000 7 H 1.094588 0.000000 8 H 1.090505 1.752129 0.000000 9 H 2.157805 3.064228 2.489089 0.000000 10 H 2.168541 2.500975 2.493681 1.754799 0.000000 11 H 2.935911 2.782399 3.891378 3.049778 2.407710 12 C 3.914422 4.305440 4.711274 2.670030 2.897913 13 H 4.248679 4.587735 4.897995 2.882776 2.674609 14 H 4.729274 4.978744 5.622191 3.715403 3.846208 15 H 4.166071 4.784269 4.859129 2.526513 3.347881 16 H 2.668608 3.376889 3.471792 2.371951 3.550740 17 H 3.946581 4.143767 4.989013 3.828706 4.339613 18 H 3.523235 3.859681 4.359550 4.118896 4.987565 19 H 2.180628 3.065626 2.440571 2.714117 3.863083 20 H 2.187331 2.443631 2.573492 3.818205 4.322657 11 12 13 14 15 11 H 0.000000 12 C 2.138336 0.000000 13 H 2.479468 1.090373 0.000000 14 H 2.452873 1.090734 1.768679 0.000000 15 H 3.059965 1.091391 1.766773 1.774297 0.000000 16 H 3.158209 2.990703 3.877326 3.542689 2.764630 17 H 2.610781 2.683401 3.718428 2.509193 2.943303 18 H 4.047195 4.474131 5.441537 4.707519 4.426118 19 H 4.335508 4.588908 5.229630 5.338071 4.357506 20 H 4.351439 5.331814 5.972886 5.931355 5.415301 16 17 18 19 20 16 H 0.000000 17 H 2.168106 0.000000 18 H 1.889742 2.406060 0.000000 19 H 1.978442 3.982699 2.579185 0.000000 20 H 2.897667 4.206831 2.522725 1.748257 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 -1.903048 0.151712 0.254663 2 6 0 -1.021743 1.337665 -0.013774 3 6 0 0.337426 1.202508 -0.286110 4 6 0 1.036704 -0.110300 -0.406143 5 6 0 0.189317 -1.267030 0.150228 6 6 0 -1.286203 -1.158914 -0.243765 7 1 0 -1.386912 -1.216582 -1.332183 8 1 0 -1.847532 -1.999137 0.166280 9 1 0 0.275117 -1.268671 1.241615 10 1 0 0.609928 -2.210298 -0.200799 11 1 0 1.222913 -0.262871 -1.477060 12 6 0 2.414138 0.006291 0.278223 13 1 0 2.935908 -0.946109 0.180226 14 1 0 3.025820 0.782440 -0.183446 15 1 0 2.308124 0.228046 1.341576 16 1 0 -0.316608 1.011948 0.968138 17 1 0 0.913251 2.112191 -0.438132 18 1 0 -1.403089 2.337694 0.172474 19 1 0 -2.048295 0.130732 1.340901 20 1 0 -2.888178 0.329025 -0.179520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3711764 2.2688100 1.6508544 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 320.3244034172 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 -1.903048 0.151712 0.254663 2 C 2 1.9255 1.100 -1.021743 1.337665 -0.013774 3 C 3 1.9255 1.100 0.337426 1.202508 -0.286110 4 C 4 1.9255 1.100 1.036704 -0.110300 -0.406143 5 C 5 1.9255 1.100 0.189317 -1.267030 0.150228 6 C 6 1.9255 1.100 -1.286203 -1.158914 -0.243765 7 H 7 1.4430 1.100 -1.386912 -1.216582 -1.332183 8 H 8 1.4430 1.100 -1.847532 -1.999137 0.166280 9 H 9 1.4430 1.100 0.275117 -1.268671 1.241615 10 H 10 1.4430 1.100 0.609928 -2.210298 -0.200799 11 H 11 1.4430 1.100 1.222913 -0.262871 -1.477060 12 C 12 1.9255 1.100 2.414138 0.006291 0.278223 13 H 13 1.4430 1.100 2.935908 -0.946109 0.180226 14 H 14 1.4430 1.100 3.025820 0.782440 -0.183446 15 H 15 1.4430 1.100 2.308124 0.228046 1.341576 16 H 16 1.4430 1.100 -0.316608 1.011948 0.968138 17 H 17 1.4430 1.100 0.913251 2.112191 -0.438132 18 H 18 1.4430 1.100 -1.403089 2.337694 0.172474 19 H 19 1.4430 1.100 -2.048295 0.130732 1.340901 20 H 20 1.4430 1.100 -2.888178 0.329025 -0.179520 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.16D-05 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= 5713200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1375. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1106 754. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1375. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1063 446. Error on total polarization charges = 0.00946 SCF Done: E(RB3LYP) = -274.415356874 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0050 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 0.70192336D+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= 1.05D-01 1.08D-01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 6.44D-03 1.34D-02. 57 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 7.34D-05 1.14D-03. 57 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 2.29D-07 5.96D-05. 57 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 3.42D-10 1.87D-06. 30 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 3.44D-13 6.73D-08. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 3.49D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -- -10.29390 -10.27693 -10.22091 -10.21272 -10.19120 Alpha occ. eigenvalues -- -10.18960 -10.18078 -0.93644 -0.82455 -0.80616 Alpha occ. eigenvalues -- -0.71823 -0.65830 -0.64451 -0.57441 -0.56375 Alpha occ. eigenvalues -- -0.50500 -0.49034 -0.47702 -0.45485 -0.44133 Alpha occ. eigenvalues -- -0.42858 -0.40999 -0.39386 -0.36535 -0.35867 Alpha occ. eigenvalues -- -0.35648 -0.34995 Alpha virt. eigenvalues -- -0.09521 -0.03008 0.01212 0.01745 0.02051 Alpha virt. eigenvalues -- 0.02084 0.03693 0.04295 0.04960 0.05913 Alpha virt. eigenvalues -- 0.06871 0.07357 0.08048 0.08128 0.09159 Alpha virt. eigenvalues -- 0.09719 0.10050 0.11466 0.11905 0.12990 Alpha virt. eigenvalues -- 0.13227 0.14362 0.14796 0.15060 0.16162 Alpha virt. eigenvalues -- 0.16208 0.16847 0.16971 0.17780 0.17964 Alpha virt. eigenvalues -- 0.18564 0.19952 0.20259 0.20568 0.21503 Alpha virt. eigenvalues -- 0.22138 0.22284 0.23033 0.23543 0.23887 Alpha virt. eigenvalues -- 0.24996 0.25709 0.26581 0.27885 0.28409 Alpha virt. eigenvalues -- 0.30140 0.31448 0.33954 0.35337 0.36277 Alpha virt. eigenvalues -- 0.37945 0.39865 0.40107 0.41719 0.43424 Alpha virt. eigenvalues -- 0.45264 0.46695 0.48468 0.49890 0.51154 Alpha virt. eigenvalues -- 0.51365 0.51827 0.53215 0.54325 0.55008 Alpha virt. eigenvalues -- 0.56515 0.58035 0.58567 0.59072 0.60303 Alpha virt. eigenvalues -- 0.62099 0.63002 0.63320 0.64138 0.64736 Alpha virt. eigenvalues -- 0.66877 0.67358 0.68751 0.69161 0.70699 Alpha virt. eigenvalues -- 0.71190 0.72638 0.73790 0.74146 0.75950 Alpha virt. eigenvalues -- 0.77071 0.79152 0.81267 0.83019 0.85510 Alpha virt. eigenvalues -- 0.87260 0.89494 0.92827 0.93559 0.95277 Alpha virt. eigenvalues -- 0.97652 1.01325 1.03859 1.06287 1.08332 Alpha virt. eigenvalues -- 1.10450 1.11141 1.13218 1.15275 1.19212 Alpha virt. eigenvalues -- 1.19590 1.20450 1.22976 1.24848 1.25335 Alpha virt. eigenvalues -- 1.26639 1.27814 1.28700 1.32158 1.33604 Alpha virt. eigenvalues -- 1.34872 1.36385 1.38248 1.41295 1.44540 Alpha virt. eigenvalues -- 1.45353 1.46810 1.48148 1.49277 1.52460 Alpha virt. eigenvalues -- 1.60554 1.62927 1.70277 1.74215 1.76761 Alpha virt. eigenvalues -- 1.79770 1.82422 1.83616 1.85607 1.89818 Alpha virt. eigenvalues -- 1.92491 1.96987 1.98937 2.02440 2.02823 Alpha virt. eigenvalues -- 2.04196 2.08307 2.11693 2.13008 2.15638 Alpha virt. eigenvalues -- 2.17727 2.19917 2.22648 2.26189 2.28077 Alpha virt. eigenvalues -- 2.29035 2.30382 2.31402 2.34985 2.36647 Alpha virt. eigenvalues -- 2.37310 2.39868 2.43238 2.45776 2.48595 Alpha virt. eigenvalues -- 2.51982 2.52055 2.56826 2.64050 2.65024 Alpha virt. eigenvalues -- 2.66554 2.68557 2.70452 2.71862 2.74180 Alpha virt. eigenvalues -- 2.75364 2.78698 2.80888 2.82596 2.83420 Alpha virt. eigenvalues -- 2.85334 2.87170 2.93882 2.97136 3.04027 Alpha virt. eigenvalues -- 3.06697 3.10841 3.14521 3.20301 3.24468 Alpha virt. eigenvalues -- 3.27292 3.28154 3.31560 3.31758 3.33050 Alpha virt. eigenvalues -- 3.35270 3.39125 3.40372 3.43187 3.45656 Alpha virt. eigenvalues -- 3.47716 3.48519 3.49440 3.50685 3.52172 Alpha virt. eigenvalues -- 3.54196 3.55937 3.56419 3.57841 3.60659 Alpha virt. eigenvalues -- 3.61467 3.63596 3.64780 3.66165 3.67316 Alpha virt. eigenvalues -- 3.69492 3.71313 3.74207 3.76874 3.79745 Alpha virt. eigenvalues -- 3.85021 3.87461 3.90626 3.98571 4.04604 Alpha virt. eigenvalues -- 4.13076 4.20467 4.22345 4.22658 4.24352 Alpha virt. eigenvalues -- 4.27027 4.34824 4.41297 4.42436 4.50430 Alpha virt. eigenvalues -- 4.54084 4.56297 4.81649 23.80845 23.85566 Alpha virt. eigenvalues -- 23.90965 23.92399 24.00590 24.04371 24.08729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274391 0.222976 -0.020800 -0.093989 0.025669 0.143301 2 C 0.222976 5.004098 0.316783 0.080855 -0.047282 0.005042 3 C -0.020800 0.316783 5.368282 -0.034603 0.158933 -0.114244 4 C -0.093989 0.080855 -0.034603 5.332487 -0.048686 0.083820 5 C 0.025669 -0.047282 0.158933 -0.048686 5.405911 0.110775 6 C 0.143301 0.005042 -0.114244 0.083820 0.110775 5.249486 7 H -0.049846 0.004344 -0.021929 0.023103 -0.062407 0.461405 8 H -0.039136 0.009937 0.004375 -0.005545 -0.026810 0.423159 9 H 0.002183 0.002698 -0.048426 0.011012 0.420585 -0.045282 10 H 0.009588 -0.005246 0.028123 -0.066614 0.433596 -0.025210 11 H -0.000719 0.001909 -0.087265 0.528813 -0.053788 -0.003434 12 C 0.034030 -0.071143 -0.003533 0.073203 0.052673 -0.060141 13 H 0.001582 -0.000975 0.032964 -0.049533 -0.020917 0.002650 14 H -0.001191 0.015433 -0.025164 -0.051310 0.020069 0.000140 15 H -0.001681 -0.013511 -0.030936 0.042355 -0.027054 -0.004791 16 H -0.042056 0.252257 0.093266 0.022246 -0.005751 0.002450 17 H 0.003118 -0.013403 0.391171 -0.032158 0.006890 0.001894 18 H -0.014817 0.391655 -0.016114 -0.008525 -0.000431 0.008861 19 H 0.457961 -0.051783 -0.030326 0.015998 -0.011006 -0.034901 20 H 0.433111 -0.054104 0.021705 -0.006622 0.009219 -0.047257 7 8 9 10 11 12 1 C -0.049846 -0.039136 0.002183 0.009588 -0.000719 0.034030 2 C 0.004344 0.009937 0.002698 -0.005246 0.001909 -0.071143 3 C -0.021929 0.004375 -0.048426 0.028123 -0.087265 -0.003533 4 C 0.023103 -0.005545 0.011012 -0.066614 0.528813 0.073203 5 C -0.062407 -0.026810 0.420585 0.433596 -0.053788 0.052673 6 C 0.461405 0.423159 -0.045282 -0.025210 -0.003434 -0.060141 7 H 0.540436 -0.033316 0.005539 -0.005357 -0.000418 -0.000373 8 H -0.033316 0.551526 -0.006157 -0.004305 -0.000084 0.000412 9 H 0.005539 -0.006157 0.531007 -0.029394 0.005094 -0.005815 10 H -0.005357 -0.004305 -0.029394 0.538387 -0.008256 -0.009082 11 H -0.000418 -0.000084 0.005094 -0.008256 0.526693 -0.055567 12 C -0.000373 0.000412 -0.005815 -0.009082 -0.055567 5.360925 13 H -0.000012 -0.000018 -0.000747 0.003244 -0.005635 0.408788 14 H -0.000009 0.000011 -0.000169 -0.000106 -0.005931 0.420886 15 H -0.000010 0.000016 0.002963 -0.000150 0.005552 0.411699 16 H 0.000066 -0.000368 0.004830 -0.000495 0.003826 -0.043741 17 H -0.000145 0.000078 -0.000242 -0.000200 -0.001187 -0.007171 18 H -0.000100 -0.000186 -0.000112 0.000073 -0.000278 0.002190 19 H 0.005591 -0.007856 0.000772 -0.000109 -0.000259 0.004223 20 H -0.005888 -0.002127 0.000025 -0.000225 0.000230 -0.000879 13 14 15 16 17 18 1 C 0.001582 -0.001191 -0.001681 -0.042056 0.003118 -0.014817 2 C -0.000975 0.015433 -0.013511 0.252257 -0.013403 0.391655 3 C 0.032964 -0.025164 -0.030936 0.093266 0.391171 -0.016114 4 C -0.049533 -0.051310 0.042355 0.022246 -0.032158 -0.008525 5 C -0.020917 0.020069 -0.027054 -0.005751 0.006890 -0.000431 6 C 0.002650 0.000140 -0.004791 0.002450 0.001894 0.008861 7 H -0.000012 -0.000009 -0.000010 0.000066 -0.000145 -0.000100 8 H -0.000018 0.000011 0.000016 -0.000368 0.000078 -0.000186 9 H -0.000747 -0.000169 0.002963 0.004830 -0.000242 -0.000112 10 H 0.003244 -0.000106 -0.000150 -0.000495 -0.000200 0.000073 11 H -0.005635 -0.005931 0.005552 0.003826 -0.001187 -0.000278 12 C 0.408788 0.420886 0.411699 -0.043741 -0.007171 0.002190 13 H 0.531536 -0.022011 -0.026725 0.000087 -0.000152 0.000019 14 H -0.022011 0.525538 -0.028276 -0.000195 0.003595 -0.000022 15 H -0.026725 -0.028276 0.514661 0.002812 0.000010 -0.000055 16 H 0.000087 -0.000195 0.002812 0.432226 -0.002601 -0.007235 17 H -0.000152 0.003595 0.000010 -0.002601 0.467304 -0.004612 18 H 0.000019 -0.000022 -0.000055 -0.007235 -0.004612 0.454384 19 H -0.000012 -0.000001 -0.000065 -0.014801 -0.000232 0.001281 20 H -0.000001 -0.000002 0.000006 0.003674 -0.000142 -0.005352 19 20 1 C 0.457961 0.433111 2 C -0.051783 -0.054104 3 C -0.030326 0.021705 4 C 0.015998 -0.006622 5 C -0.011006 0.009219 6 C -0.034901 -0.047257 7 H 0.005591 -0.005888 8 H -0.007856 -0.002127 9 H 0.000772 0.000025 10 H -0.000109 -0.000225 11 H -0.000259 0.000230 12 C 0.004223 -0.000879 13 H -0.000012 -0.000001 14 H -0.000001 -0.000002 15 H -0.000065 0.000006 16 H -0.014801 0.003674 17 H -0.000232 -0.000142 18 H 0.001281 -0.005352 19 H 0.505178 -0.025580 20 H -0.025580 0.516483 Mulliken charges: 1 1 C -0.343674 2 C -0.050538 3 C 0.017740 4 C 0.183692 5 C -0.340188 6 C -0.157723 7 H 0.139326 8 H 0.136396 9 H 0.149634 10 H 0.141739 11 H 0.150705 12 C -0.511585 13 H 0.145866 14 H 0.148712 15 H 0.153181 16 H 0.299502 17 H 0.188186 18 H 0.199375 19 H 0.185928 20 H 0.163727 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005981 2 C 0.448339 3 C 0.205925 4 C 0.334398 5 C -0.048815 6 C 0.117998 12 C -0.063826 APT charges: 1 1 C -0.998813 2 C -0.324598 3 C -0.248862 4 C -0.476066 5 C -0.698276 6 C -0.808719 7 H 0.360581 8 H 0.515294 9 H 0.313156 10 H 0.460715 11 H 0.410651 12 C -1.170456 13 H 0.453612 14 H 0.482687 15 H 0.306518 16 H 0.246619 17 H 0.560674 18 H 0.643091 19 H 0.397501 20 H 0.574692 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026620 2 C 0.565112 3 C 0.311812 4 C -0.065415 5 C 0.075595 6 C 0.067156 12 C 0.072361 Electronic spatial extent (au): = 798.4415 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1028 Y= 3.6334 Z= 0.3783 Tot= 3.8159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9004 YY= -32.9940 ZZ= -40.1732 XY= -1.3909 XZ= -1.8971 YZ= 0.4964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7888 YY= 2.6952 ZZ= -4.4840 XY= -1.3909 XZ= -1.8971 YZ= 0.4964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.0245 YYY= 16.3022 ZZZ= 0.9801 XYY= -3.1923 XXY= 5.3047 XXZ= -1.0046 XZZ= -0.7376 YZZ= 1.5337 YYZ= -1.1005 XYZ= -1.0301 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -599.1876 YYYY= -280.8397 ZZZZ= -93.6509 XXXY= -6.4948 XXXZ= -4.3750 YYYX= -8.0561 YYYZ= -1.2893 ZZZX= -4.4339 ZZZY= 2.3340 XXYY= -143.7586 XXZZ= -120.5516 YYZZ= -71.1168 XXYZ= -1.6802 YYXZ= -5.7619 ZZXY= 0.3036 N-N= 3.203244034172D+02 E-N=-1.264504476134D+03 KE= 2.730528293360D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.405 -1.212 103.323 -5.292 -0.828 100.200 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 -0.004006275 0.010303929 -0.013261256 2 6 0.009776705 -0.024670831 -0.002315894 3 6 -0.002137451 0.013637426 -0.008882784 4 6 0.003164510 -0.004986242 0.003953752 5 6 0.000347925 0.003067968 0.000716034 6 6 -0.000204519 0.001500529 -0.000754309 7 1 -0.000260103 -0.000620280 0.000831026 8 1 -0.000033343 -0.000421568 0.000068040 9 1 0.000630354 -0.001046333 -0.000360076 10 1 -0.000196132 -0.000720831 -0.000048127 11 1 -0.003149681 0.001427054 0.000256138 12 6 0.003586143 0.001873850 -0.003514100 13 1 0.000782098 -0.000804864 0.000808934 14 1 -0.000427846 0.000120180 -0.000102080 15 1 0.000010736 -0.000426130 0.000040751 16 1 -0.004757702 -0.000337290 0.029107720 17 1 -0.000472549 -0.006355270 -0.001201190 18 1 0.000105253 0.005148833 -0.000508899 19 1 -0.002620021 0.002715010 -0.005566681 20 1 -0.000138102 0.000594861 0.000733002 ------------------------------------------------------------------- Cartesian Forces: Max 0.029107720 RMS 0.006287666 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024725875 RMS 0.004314103 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 --- -0.00912 0.00198 0.00307 0.00389 0.00942 Eigenvalues --- 0.01608 0.02340 0.02796 0.03089 0.03725 Eigenvalues --- 0.03883 0.03894 0.03939 0.04125 0.04412 Eigenvalues --- 0.04488 0.04591 0.04889 0.05507 0.06035 Eigenvalues --- 0.07118 0.07187 0.08021 0.09093 0.10191 Eigenvalues --- 0.11061 0.12056 0.12316 0.12413 0.14956 Eigenvalues --- 0.15551 0.17605 0.18679 0.19227 0.21182 Eigenvalues --- 0.24450 0.24763 0.25661 0.27448 0.29895 Eigenvalues --- 0.30782 0.32473 0.32591 0.32731 0.32851 Eigenvalues --- 0.33486 0.33646 0.33814 0.33931 0.34217 Eigenvalues --- 0.34485 0.35112 0.35307 0.45080 Eigenvectors required to have negative eigenvalues: A10 R6 D19 D7 D21 1 0.43385 -0.35385 -0.32258 0.24597 -0.22213 D1 D4 D25 D5 D26 1 0.22150 0.20977 0.20859 -0.19357 0.19269 RFO step: Lambda0=3.187086883D-03 Lambda=-2.26065969D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.06296005 RMS(Int)= 0.00615826 Iteration 2 RMS(Cart)= 0.00571670 RMS(Int)= 0.00267338 Iteration 3 RMS(Cart)= 0.00004240 RMS(Int)= 0.00267311 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00267311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83789 0.01588 0.00000 0.03487 0.03625 2.87414 R2 2.89484 -0.00049 0.00000 -0.00063 -0.00001 2.89484 R3 2.07134 -0.00050 0.00000 -0.00820 -0.00820 2.06314 R4 2.06183 0.00020 0.00000 0.00102 0.00102 2.06285 R5 2.63193 -0.00463 0.00000 0.00056 0.00123 2.63316 R6 2.36590 -0.00257 0.00000 -0.11586 -0.11586 2.25004 R7 2.05292 -0.00117 0.00000 -0.00482 -0.00482 2.04810 R8 2.81998 0.00345 0.00000 -0.03092 -0.03147 2.78851 R9 2.05469 -0.00097 0.00000 0.00136 0.00136 2.05605 R10 2.90652 0.00132 0.00000 -0.00101 -0.00226 2.90425 R11 2.07424 0.00032 0.00000 0.00956 0.00956 2.08380 R12 2.91488 0.00051 0.00000 0.00037 0.00037 2.91525 R13 2.89324 0.00222 0.00000 -0.00030 -0.00111 2.89213 R14 2.06879 0.00106 0.00000 0.00040 0.00040 2.06918 R15 2.06135 -0.00037 0.00000 -0.00042 -0.00042 2.06093 R16 2.06847 -0.00058 0.00000 -0.00018 -0.00018 2.06829 R17 2.06076 0.00003 0.00000 0.00008 0.00008 2.06084 R18 2.06051 0.00035 0.00000 -0.00049 -0.00049 2.06002 R19 2.06119 -0.00009 0.00000 -0.00024 -0.00024 2.06094 R20 2.06243 0.00040 0.00000 0.00030 0.00030 2.06273 A1 1.96187 -0.00329 0.00000 -0.01430 -0.01382 1.94805 A2 1.84421 0.00450 0.00000 0.04191 0.04216 1.88637 A3 1.90752 0.00010 0.00000 -0.02030 -0.02121 1.88631 A4 1.93845 -0.00098 0.00000 0.00014 0.00007 1.93851 A5 1.95318 0.00166 0.00000 -0.00711 -0.00795 1.94523 A6 1.85232 -0.00176 0.00000 0.00299 0.00333 1.85565 A7 2.13060 -0.00045 0.00000 0.01023 -0.00332 2.12728 A8 1.55568 0.02473 0.00000 0.20047 0.20968 1.76535 A9 2.08324 -0.00016 0.00000 0.01282 -0.00115 2.08209 A10 1.13567 -0.01439 0.00000 0.11406 0.12130 1.25697 A11 2.05491 0.00166 0.00000 0.02506 0.01268 2.06758 A12 1.87836 -0.00714 0.00000 -0.08332 -0.08925 1.78911 A13 2.16325 0.00148 0.00000 0.00300 0.00065 2.16390 A14 2.05214 -0.00136 0.00000 -0.00288 -0.00385 2.04829 A15 2.06760 -0.00011 0.00000 0.00174 0.00056 2.06816 A16 1.95450 0.00052 0.00000 0.01435 0.01118 1.96568 A17 1.85486 -0.00288 0.00000 -0.05658 -0.05613 1.79873 A18 1.89260 0.00371 0.00000 0.03889 0.03954 1.93214 A19 1.91969 -0.00096 0.00000 -0.01277 -0.01195 1.90773 A20 1.96963 -0.00123 0.00000 0.01367 0.01282 1.98245 A21 1.86700 0.00078 0.00000 -0.00217 -0.00199 1.86501 A22 1.96575 -0.00046 0.00000 -0.01273 -0.01415 1.95160 A23 1.89502 0.00105 0.00000 0.00998 0.00999 1.90501 A24 1.89810 -0.00066 0.00000 -0.00484 -0.00401 1.89409 A25 1.90941 0.00082 0.00000 0.01222 0.01242 1.92183 A26 1.92822 -0.00029 0.00000 -0.00044 0.00010 1.92832 A27 1.86429 -0.00044 0.00000 -0.00363 -0.00384 1.86045 A28 1.94417 0.00208 0.00000 0.00543 0.00473 1.94890 A29 1.90876 0.00004 0.00000 -0.00185 -0.00214 1.90661 A30 1.90666 -0.00157 0.00000 0.00252 0.00316 1.90983 A31 1.91860 -0.00176 0.00000 -0.01530 -0.01470 1.90390 A32 1.92293 0.00044 0.00000 0.00574 0.00552 1.92845 A33 1.86079 0.00068 0.00000 0.00338 0.00329 1.86408 A34 1.89803 0.00211 0.00000 0.00554 0.00555 1.90358 A35 1.94635 -0.00097 0.00000 -0.00319 -0.00320 1.94314 A36 1.94002 0.00000 0.00000 -0.00396 -0.00397 1.93606 A37 1.89141 -0.00048 0.00000 0.00059 0.00059 1.89200 A38 1.88759 -0.00078 0.00000 0.00137 0.00137 1.88897 A39 1.89893 0.00010 0.00000 -0.00011 -0.00012 1.89881 D1 -0.32640 0.00317 0.00000 0.16876 0.16647 -0.15993 D2 -1.36552 0.00266 0.00000 -0.11644 -0.11463 -1.48015 D3 3.00114 -0.00366 0.00000 -0.14076 -0.14111 2.86003 D4 1.79054 0.00299 0.00000 0.18803 0.18616 1.97671 D5 0.75143 0.00249 0.00000 -0.09717 -0.09494 0.65649 D6 -1.16510 -0.00383 0.00000 -0.12149 -0.12142 -1.28651 D7 -2.50609 0.00329 0.00000 0.20335 0.20114 -2.30495 D8 2.73798 0.00278 0.00000 -0.08185 -0.07996 2.65803 D9 0.82145 -0.00354 0.00000 -0.10617 -0.10643 0.71502 D10 0.79494 -0.00007 0.00000 -0.03106 -0.03032 0.76462 D11 -1.32938 0.00075 0.00000 -0.01412 -0.01349 -1.34286 D12 2.92328 0.00079 0.00000 -0.01856 -0.01803 2.90525 D13 -1.26719 -0.00293 0.00000 -0.07481 -0.07464 -1.34183 D14 2.89169 -0.00212 0.00000 -0.05786 -0.05781 2.83387 D15 0.86116 -0.00208 0.00000 -0.06230 -0.06235 0.79881 D16 2.94933 -0.00115 0.00000 -0.07402 -0.07369 2.87564 D17 0.82502 -0.00034 0.00000 -0.05707 -0.05686 0.76816 D18 -1.20551 -0.00030 0.00000 -0.06151 -0.06139 -1.26691 D19 0.05493 -0.00486 0.00000 -0.24851 -0.24707 -0.19214 D20 -3.10805 -0.00421 0.00000 -0.14467 -0.14344 3.03169 D21 1.30950 0.01763 0.00000 0.11141 0.10665 1.41615 D22 -1.85347 0.01829 0.00000 0.21525 0.21027 -1.64320 D23 3.01344 0.00168 0.00000 0.05501 0.05666 3.07010 D24 -0.14953 0.00234 0.00000 0.15885 0.16028 0.01075 D25 -0.25462 0.00363 0.00000 0.16673 0.16595 -0.08867 D26 1.84199 0.00093 0.00000 0.12335 0.12303 1.96503 D27 -2.43930 0.00215 0.00000 0.11094 0.10991 -2.32939 D28 2.90853 0.00299 0.00000 0.06209 0.06128 2.96981 D29 -1.27804 0.00029 0.00000 0.01871 0.01836 -1.25968 D30 0.72385 0.00151 0.00000 0.00630 0.00524 0.72909 D31 0.73126 -0.00148 0.00000 -0.03049 -0.03128 0.69998 D32 -1.38612 -0.00294 0.00000 -0.04458 -0.04462 -1.43074 D33 2.87466 -0.00263 0.00000 -0.04307 -0.04328 2.83138 D34 -1.32710 0.00241 0.00000 0.03938 0.03888 -1.28822 D35 2.83871 0.00095 0.00000 0.02529 0.02554 2.86425 D36 0.81631 0.00126 0.00000 0.02680 0.02687 0.84318 D37 2.87279 0.00289 0.00000 0.04197 0.04134 2.91413 D38 0.75542 0.00143 0.00000 0.02788 0.02800 0.78341 D39 -1.26699 0.00174 0.00000 0.02940 0.02933 -1.23766 D40 -3.12677 0.00138 0.00000 0.03555 0.03504 -3.09172 D41 -1.04209 0.00155 0.00000 0.03789 0.03738 -1.00470 D42 1.08028 0.00101 0.00000 0.03276 0.03226 1.11254 D43 0.98068 -0.00118 0.00000 -0.02136 -0.02082 0.95986 D44 3.06536 -0.00102 0.00000 -0.01902 -0.01848 3.04688 D45 -1.09546 -0.00156 0.00000 -0.02416 -0.02360 -1.11906 D46 -1.13284 0.00023 0.00000 -0.01233 -0.01238 -1.14522 D47 0.95184 0.00040 0.00000 -0.00999 -0.01004 0.94180 D48 3.07421 -0.00014 0.00000 -0.01513 -0.01516 3.05904 D49 -1.02756 -0.00192 0.00000 -0.03419 -0.03307 -1.06063 D50 1.09103 -0.00167 0.00000 -0.04332 -0.04260 1.04843 D51 3.13673 -0.00163 0.00000 -0.04495 -0.04413 3.09260 D52 1.08160 -0.00032 0.00000 -0.02143 -0.02119 1.06041 D53 -3.08300 -0.00007 0.00000 -0.03056 -0.03072 -3.11371 D54 -1.03729 -0.00003 0.00000 -0.03218 -0.03225 -1.06955 D55 3.12919 -0.00054 0.00000 -0.01875 -0.01829 3.11090 D56 -1.03541 -0.00030 0.00000 -0.02789 -0.02781 -1.06322 D57 1.01029 -0.00025 0.00000 -0.02951 -0.02935 0.98095 Item Value Threshold Converged? Maximum Force 0.024726 0.000450 NO RMS Force 0.004314 0.000300 NO Maximum Displacement 0.317290 0.001800 NO RMS Displacement 0.062643 0.001200 NO Predicted change in Energy=-1.278223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000566 -0.016010 -0.029128 2 6 0 0.015040 -0.106289 1.489048 3 6 0 1.191059 0.032485 2.223423 4 6 0 2.540240 0.042551 1.625888 5 6 0 2.520117 -0.241409 0.115618 6 6 0 1.349451 0.457991 -0.579121 7 1 0 1.439551 1.538712 -0.431345 8 1 0 1.384203 0.282910 -1.654962 9 1 0 2.462051 -1.322856 -0.045778 10 1 0 3.468505 0.086774 -0.311302 11 1 0 2.881189 1.077028 1.797814 12 6 0 3.492959 -0.879411 2.414678 13 1 0 4.491612 -0.812907 1.982681 14 1 0 3.551226 -0.585845 3.463412 15 1 0 3.165019 -1.919001 2.358205 16 1 0 0.477640 -1.191446 1.650719 17 1 0 1.103238 0.060163 3.307534 18 1 0 -0.924561 -0.169353 2.025532 19 1 0 -0.260792 -0.999507 -0.424582 20 1 0 -0.808154 0.656700 -0.320760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520927 0.000000 3 C 2.548256 1.393408 0.000000 4 C 3.031906 2.533281 1.475614 0.000000 5 C 2.533751 2.860066 2.506841 1.536865 0.000000 6 C 1.531881 2.525151 2.839084 2.540204 1.530451 7 H 2.156297 2.902270 3.062395 2.771682 2.153049 8 H 2.155723 3.451215 3.891258 3.486857 2.167986 9 H 2.786939 3.134260 2.932855 2.159842 1.094965 10 H 3.480918 3.899353 3.408011 2.148566 1.090598 11 H 3.581961 3.116149 2.031933 1.102700 2.167588 12 C 4.349075 3.681090 2.483319 1.542685 2.576654 13 H 4.985169 4.558802 3.415595 2.160315 2.774766 14 H 5.012956 4.078320 2.736839 2.189398 3.519879 15 H 4.397101 3.736806 2.779024 2.185022 2.873919 16 H 2.105026 1.190673 1.528058 2.403682 2.725953 17 H 3.514968 2.125740 1.088015 2.212062 3.505256 18 H 2.258540 1.083809 2.134420 3.494204 3.939387 19 H 1.091768 2.129766 3.191364 3.624375 2.932573 20 H 1.091612 2.129602 3.295355 3.921525 3.474825 6 7 8 9 10 6 C 0.000000 7 H 1.094492 0.000000 8 H 1.090548 1.754235 0.000000 9 H 2.166506 3.063125 2.515892 0.000000 10 H 2.167929 2.497837 2.487610 1.752287 0.000000 11 H 2.894694 2.694555 3.846200 3.055152 2.402898 12 C 3.917410 4.261883 4.728616 2.704304 2.892244 13 H 4.248668 4.546724 4.908080 2.914415 2.668057 14 H 4.720114 4.913455 5.625697 3.747519 3.835065 15 H 4.192166 4.765984 4.911743 2.574623 3.352835 16 H 2.907384 3.565673 3.731368 2.614050 3.798506 17 H 3.914713 4.034654 4.975432 3.873475 4.323329 18 H 3.514101 3.813496 4.368177 4.134009 4.982512 19 H 2.177398 3.055121 2.421660 2.768017 3.885935 20 H 2.182085 2.417095 2.593500 3.832557 4.314477 11 12 13 14 15 11 H 0.000000 12 C 2.140663 0.000000 13 H 2.489877 1.090115 0.000000 14 H 2.447102 1.090605 1.768742 0.000000 15 H 3.061174 1.091550 1.767572 1.774245 0.000000 16 H 3.308272 3.126204 4.045425 3.619328 2.872608 17 H 2.544480 2.718595 3.741465 2.536586 3.011520 18 H 4.011116 4.491113 5.454440 4.719494 4.460560 19 H 4.372996 4.708127 5.330579 5.460686 4.508387 20 H 4.275077 5.323704 5.962642 5.904918 5.440330 16 17 18 19 20 16 H 0.000000 17 H 2.168624 0.000000 18 H 1.775197 2.410015 0.000000 19 H 2.211107 4.112440 2.670731 0.000000 20 H 2.992597 4.144127 2.490181 1.747400 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 -1.921016 0.137303 0.247219 2 6 0 -1.000528 1.333158 0.057873 3 6 0 0.327617 1.184472 -0.336471 4 6 0 1.034721 -0.109915 -0.381235 5 6 0 0.187323 -1.266017 0.173113 6 6 0 -1.276582 -1.156690 -0.259679 7 1 0 -1.329496 -1.181899 -1.352601 8 1 0 -1.846958 -2.012342 0.103400 9 1 0 0.257547 -1.271015 1.265812 10 1 0 0.617787 -2.207129 -0.171000 11 1 0 1.202070 -0.265246 -1.460038 12 6 0 2.425976 0.005657 0.275215 13 1 0 2.943912 -0.949065 0.182481 14 1 0 3.030436 0.773715 -0.208660 15 1 0 2.337641 0.244531 1.336637 16 1 0 -0.330812 1.265936 1.040046 17 1 0 0.889865 2.090837 -0.551312 18 1 0 -1.411382 2.334024 0.121960 19 1 0 -2.167030 0.063726 1.308361 20 1 0 -2.858647 0.346118 -0.271299 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3645006 2.2542808 1.6480211 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 319.6744213258 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 -1.921016 0.137303 0.247219 2 C 2 1.9255 1.100 -1.000528 1.333158 0.057873 3 C 3 1.9255 1.100 0.327617 1.184472 -0.336471 4 C 4 1.9255 1.100 1.034721 -0.109915 -0.381235 5 C 5 1.9255 1.100 0.187323 -1.266017 0.173113 6 C 6 1.9255 1.100 -1.276582 -1.156690 -0.259679 7 H 7 1.4430 1.100 -1.329496 -1.181899 -1.352601 8 H 8 1.4430 1.100 -1.846958 -2.012342 0.103400 9 H 9 1.4430 1.100 0.257547 -1.271015 1.265812 10 H 10 1.4430 1.100 0.617787 -2.207129 -0.171000 11 H 11 1.4430 1.100 1.202070 -0.265246 -1.460038 12 C 12 1.9255 1.100 2.425976 0.005657 0.275215 13 H 13 1.4430 1.100 2.943912 -0.949065 0.182481 14 H 14 1.4430 1.100 3.030436 0.773715 -0.208660 15 H 15 1.4430 1.100 2.337641 0.244531 1.336637 16 H 16 1.4430 1.100 -0.330812 1.265936 1.040046 17 H 17 1.4430 1.100 0.889865 2.090837 -0.551312 18 H 18 1.4430 1.100 -1.411382 2.334024 0.121960 19 H 19 1.4430 1.100 -2.167030 0.063726 1.308361 20 H 20 1.4430 1.100 -2.858647 0.346118 -0.271299 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.05D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999997 0.002048 0.001400 -0.000577 Ang= 0.29 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= 5696652. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1361. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1366 270. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1361. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 991 95. Error on total polarization charges = 0.00959 SCF Done: E(RB3LYP) = -274.428312281 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.000243405 0.004659702 -0.001128965 2 6 0.000364116 -0.012639555 -0.010567478 3 6 0.000835586 0.005027350 0.001686186 4 6 0.001405439 -0.001550411 -0.000157118 5 6 0.000329428 0.002096008 0.000115837 6 6 -0.000306860 0.000982632 -0.000942715 7 1 -0.000339981 -0.000020775 -0.000111851 8 1 0.000267794 -0.000226568 0.000101417 9 1 -0.000340651 -0.000471206 0.000359364 10 1 0.000064434 -0.000327458 -0.000102713 11 1 -0.000949845 0.000853475 0.000357456 12 6 0.001109122 0.000905490 -0.000457467 13 1 0.000093404 0.000029550 0.000129529 14 1 -0.000142500 -0.000220722 0.000040726 15 1 0.000100586 0.000073789 -0.000088431 16 1 -0.000888899 -0.003003260 0.010847127 17 1 0.000822081 -0.003132526 -0.000063718 18 1 -0.001039189 0.006168527 0.000822035 19 1 -0.001255572 0.000379231 -0.001712284 20 1 0.000114914 0.000416726 0.000873062 ------------------------------------------------------------------- Cartesian Forces: Max 0.012639555 RMS 0.002951416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008409836 RMS 0.001547333 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 --- -0.00723 0.00199 0.00307 0.00390 0.00919 Eigenvalues --- 0.01600 0.02209 0.02763 0.03086 0.03724 Eigenvalues --- 0.03866 0.03882 0.03930 0.04121 0.04346 Eigenvalues --- 0.04489 0.04590 0.04894 0.05505 0.06031 Eigenvalues --- 0.07112 0.07181 0.08012 0.09055 0.10138 Eigenvalues --- 0.10632 0.11889 0.12293 0.12376 0.14946 Eigenvalues --- 0.15474 0.17340 0.18568 0.19241 0.21026 Eigenvalues --- 0.24413 0.24697 0.25636 0.27432 0.29882 Eigenvalues --- 0.30727 0.32470 0.32588 0.32728 0.32841 Eigenvalues --- 0.33486 0.33645 0.33812 0.33930 0.34208 Eigenvalues --- 0.34485 0.35110 0.35303 0.45002 Eigenvectors required to have negative eigenvalues: A10 R6 D19 D7 D21 1 0.42542 -0.34327 -0.31900 0.25129 -0.23813 D1 D4 D25 D5 D26 1 0.22456 0.21651 0.19848 -0.19365 0.18574 RFO step: Lambda0=7.951632955D-04 Lambda=-6.64370671D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04616390 RMS(Int)= 0.00345509 Iteration 2 RMS(Cart)= 0.00285862 RMS(Int)= 0.00175562 Iteration 3 RMS(Cart)= 0.00000578 RMS(Int)= 0.00175561 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00175561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87414 0.00208 0.00000 0.00375 0.00478 2.87891 R2 2.89484 0.00017 0.00000 0.00175 0.00170 2.89654 R3 2.06314 0.00059 0.00000 -0.00064 -0.00064 2.06250 R4 2.06285 -0.00007 0.00000 0.00047 0.00047 2.06332 R5 2.63316 0.00312 0.00000 0.01815 0.01909 2.65225 R6 2.25004 0.00387 0.00000 -0.03125 -0.03125 2.21880 R7 2.04810 0.00095 0.00000 0.00238 0.00238 2.05048 R8 2.78851 0.00159 0.00000 -0.02024 -0.02017 2.76834 R9 2.05605 -0.00021 0.00000 0.00084 0.00084 2.05689 R10 2.90425 0.00063 0.00000 -0.00523 -0.00620 2.89806 R11 2.08380 0.00057 0.00000 0.00923 0.00923 2.09303 R12 2.91525 0.00004 0.00000 0.00057 0.00057 2.91583 R13 2.89213 0.00081 0.00000 -0.00173 -0.00267 2.88946 R14 2.06918 0.00043 0.00000 0.00091 0.00091 2.07010 R15 2.06093 -0.00000 0.00000 0.00008 0.00008 2.06102 R16 2.06829 -0.00007 0.00000 0.00044 0.00044 2.06873 R17 2.06084 -0.00005 0.00000 -0.00043 -0.00043 2.06041 R18 2.06002 0.00003 0.00000 -0.00048 -0.00048 2.05954 R19 2.06094 -0.00002 0.00000 -0.00038 -0.00038 2.06057 R20 2.06273 -0.00011 0.00000 -0.00101 -0.00101 2.06172 A1 1.94805 -0.00019 0.00000 0.00446 0.00616 1.95421 A2 1.88637 0.00067 0.00000 0.02112 0.02051 1.90688 A3 1.88631 -0.00023 0.00000 -0.01925 -0.01996 1.86635 A4 1.93851 0.00023 0.00000 0.00437 0.00370 1.94221 A5 1.94523 -0.00014 0.00000 -0.01341 -0.01414 1.93109 A6 1.85565 -0.00032 0.00000 0.00304 0.00349 1.85914 A7 2.12728 -0.00035 0.00000 -0.01014 -0.01730 2.10998 A8 1.76535 0.00841 0.00000 0.13231 0.13504 1.90039 A9 2.08209 -0.00009 0.00000 -0.00781 -0.01935 2.06274 A10 1.25697 -0.00337 0.00000 0.09350 0.09444 1.35141 A11 2.06758 0.00001 0.00000 -0.00945 -0.02106 2.04652 A12 1.78911 -0.00206 0.00000 -0.00629 -0.00671 1.78240 A13 2.16390 -0.00037 0.00000 -0.00626 -0.00476 2.15914 A14 2.04829 0.00062 0.00000 0.00769 0.00663 2.05491 A15 2.06816 -0.00024 0.00000 -0.00415 -0.00526 2.06290 A16 1.96568 -0.00004 0.00000 0.00727 0.00652 1.97220 A17 1.79873 -0.00091 0.00000 -0.03973 -0.03952 1.75921 A18 1.93214 0.00109 0.00000 0.02467 0.02446 1.95660 A19 1.90773 -0.00023 0.00000 -0.00148 -0.00137 1.90637 A20 1.98245 -0.00001 0.00000 0.01101 0.01054 1.99299 A21 1.86501 -0.00002 0.00000 -0.00819 -0.00797 1.85705 A22 1.95160 0.00033 0.00000 -0.00466 -0.00582 1.94578 A23 1.90501 -0.00014 0.00000 -0.00614 -0.00591 1.89910 A24 1.89409 -0.00022 0.00000 0.00325 0.00374 1.89784 A25 1.92183 0.00020 0.00000 0.00229 0.00261 1.92444 A26 1.92832 -0.00028 0.00000 0.00322 0.00354 1.93186 A27 1.86045 0.00008 0.00000 0.00228 0.00210 1.86255 A28 1.94890 0.00069 0.00000 0.00099 0.00092 1.94982 A29 1.90661 -0.00008 0.00000 -0.00387 -0.00398 1.90264 A30 1.90983 -0.00039 0.00000 0.00594 0.00607 1.91590 A31 1.90390 -0.00060 0.00000 -0.00342 -0.00331 1.90059 A32 1.92845 0.00020 0.00000 0.00040 0.00031 1.92877 A33 1.86408 0.00015 0.00000 -0.00020 -0.00021 1.86387 A34 1.90358 0.00014 0.00000 -0.00244 -0.00244 1.90114 A35 1.94314 0.00007 0.00000 0.00185 0.00185 1.94500 A36 1.93606 -0.00004 0.00000 -0.00324 -0.00324 1.93282 A37 1.89200 -0.00006 0.00000 0.00136 0.00136 1.89335 A38 1.88897 -0.00005 0.00000 0.00258 0.00258 1.89154 A39 1.89881 -0.00008 0.00000 0.00003 0.00003 1.89885 D1 -0.15993 0.00121 0.00000 0.09977 0.09867 -0.06126 D2 -1.48015 0.00022 0.00000 -0.08826 -0.08850 -1.56864 D3 2.86003 -0.00293 0.00000 -0.16706 -0.16649 2.69354 D4 1.97671 0.00183 0.00000 0.12237 0.12174 2.09845 D5 0.65649 0.00084 0.00000 -0.06566 -0.06543 0.59106 D6 -1.28651 -0.00231 0.00000 -0.14446 -0.14342 -1.42994 D7 -2.30495 0.00168 0.00000 0.12687 0.12581 -2.17914 D8 2.65803 0.00068 0.00000 -0.06116 -0.06136 2.59666 D9 0.71502 -0.00247 0.00000 -0.13996 -0.13936 0.57566 D10 0.76462 -0.00040 0.00000 -0.03507 -0.03488 0.72974 D11 -1.34286 -0.00003 0.00000 -0.02883 -0.02867 -1.37153 D12 2.90525 0.00006 0.00000 -0.02975 -0.02958 2.87567 D13 -1.34183 -0.00127 0.00000 -0.06804 -0.06818 -1.41001 D14 2.83387 -0.00091 0.00000 -0.06180 -0.06197 2.77191 D15 0.79881 -0.00082 0.00000 -0.06272 -0.06288 0.73592 D16 2.87564 -0.00093 0.00000 -0.06599 -0.06578 2.80986 D17 0.76816 -0.00056 0.00000 -0.05976 -0.05957 0.70859 D18 -1.26691 -0.00047 0.00000 -0.06067 -0.06049 -1.32740 D19 -0.19214 -0.00149 0.00000 -0.12825 -0.12712 -0.31926 D20 3.03169 -0.00157 0.00000 -0.08861 -0.08723 2.94446 D21 1.41615 0.00679 0.00000 0.09272 0.09119 1.50734 D22 -1.64320 0.00670 0.00000 0.13236 0.13108 -1.51212 D23 3.07010 0.00263 0.00000 0.13633 0.13557 -3.07752 D24 0.01075 0.00254 0.00000 0.17598 0.17546 0.18621 D25 -0.08867 0.00106 0.00000 0.07610 0.07596 -0.01271 D26 1.96503 0.00023 0.00000 0.05431 0.05437 2.01940 D27 -2.32939 0.00019 0.00000 0.03478 0.03453 -2.29486 D28 2.96981 0.00118 0.00000 0.03655 0.03642 3.00623 D29 -1.25968 0.00035 0.00000 0.01476 0.01483 -1.24485 D30 0.72909 0.00032 0.00000 -0.00477 -0.00501 0.72408 D31 0.69998 -0.00043 0.00000 -0.00964 -0.00963 0.69035 D32 -1.43074 -0.00081 0.00000 -0.00521 -0.00507 -1.43581 D33 2.83138 -0.00071 0.00000 -0.00639 -0.00641 2.82497 D34 -1.28822 0.00085 0.00000 0.03573 0.03572 -1.25250 D35 2.86425 0.00047 0.00000 0.04016 0.04027 2.90452 D36 0.84318 0.00056 0.00000 0.03898 0.03894 0.88212 D37 2.91413 0.00104 0.00000 0.04004 0.03998 2.95411 D38 0.78341 0.00066 0.00000 0.04447 0.04454 0.82795 D39 -1.23766 0.00075 0.00000 0.04329 0.04320 -1.19446 D40 -3.09172 0.00056 0.00000 0.03812 0.03816 -3.05356 D41 -1.00470 0.00063 0.00000 0.03938 0.03942 -0.96529 D42 1.11254 0.00055 0.00000 0.03845 0.03849 1.15103 D43 0.95986 -0.00030 0.00000 -0.00170 -0.00173 0.95813 D44 3.04688 -0.00024 0.00000 -0.00044 -0.00048 3.04640 D45 -1.11906 -0.00031 0.00000 -0.00137 -0.00141 -1.12047 D46 -1.14522 0.00000 0.00000 -0.00094 -0.00094 -1.14616 D47 0.94180 0.00007 0.00000 0.00031 0.00031 0.94211 D48 3.05904 -0.00000 0.00000 -0.00061 -0.00061 3.05843 D49 -1.06063 -0.00035 0.00000 -0.00513 -0.00488 -1.06551 D50 1.04843 -0.00041 0.00000 -0.01163 -0.01148 1.03696 D51 3.09260 -0.00048 0.00000 -0.01368 -0.01352 3.07908 D52 1.06041 -0.00016 0.00000 -0.01450 -0.01449 1.04592 D53 -3.11371 -0.00022 0.00000 -0.02100 -0.02109 -3.13480 D54 -1.06955 -0.00029 0.00000 -0.02305 -0.02313 -1.09268 D55 3.11090 -0.00010 0.00000 -0.00835 -0.00814 3.10277 D56 -1.06322 -0.00016 0.00000 -0.01484 -0.01473 -1.07795 D57 0.98095 -0.00023 0.00000 -0.01690 -0.01677 0.96417 Item Value Threshold Converged? Maximum Force 0.008410 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.238102 0.001800 NO RMS Displacement 0.045815 0.001200 NO Predicted change in Energy=-3.609273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003952 -0.024297 -0.039610 2 6 0 0.017965 -0.184319 1.475354 3 6 0 1.194886 0.023924 2.211110 4 6 0 2.535061 0.019373 1.619533 5 6 0 2.523081 -0.254836 0.110708 6 6 0 1.356778 0.454499 -0.578156 7 1 0 1.447083 1.532184 -0.408254 8 1 0 1.399643 0.300979 -1.656764 9 1 0 2.458357 -1.336312 -0.051242 10 1 0 3.474880 0.069236 -0.311855 11 1 0 2.843822 1.068107 1.797213 12 6 0 3.517913 -0.864895 2.415075 13 1 0 4.514221 -0.760587 1.985781 14 1 0 3.560730 -0.569314 3.463778 15 1 0 3.226692 -1.914738 2.357367 16 1 0 0.351642 -1.278781 1.738817 17 1 0 1.111290 0.081875 3.294808 18 1 0 -0.923164 -0.098421 2.008526 19 1 0 -0.293273 -0.968863 -0.498600 20 1 0 -0.781396 0.696467 -0.276017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523456 0.000000 3 C 2.546839 1.403512 0.000000 4 C 3.026743 2.529436 1.464941 0.000000 5 C 2.534118 2.853565 2.500700 1.533587 0.000000 6 C 1.532781 2.533260 2.826943 2.531308 1.529036 7 H 2.154335 2.921769 3.033071 2.753945 2.149542 8 H 2.160775 3.457558 3.883187 3.478880 2.166795 9 H 2.783096 3.100499 2.926575 2.152965 1.095449 10 H 3.482845 3.899828 3.400849 2.148489 1.090643 11 H 3.554170 3.107673 1.995149 1.107586 2.167337 12 C 4.368067 3.687261 2.495607 1.542989 2.583016 13 H 4.998686 4.561682 3.418219 2.158600 2.781425 14 H 5.022095 4.080837 2.741957 2.190842 3.524017 15 H 4.439067 3.750763 2.812123 2.182553 2.880594 16 H 2.203955 1.174137 1.622086 2.542980 2.900750 17 H 3.515084 2.139306 1.088461 2.199449 3.499289 18 H 2.249421 1.085069 2.131231 3.482026 3.937357 19 H 1.091430 2.146828 3.246964 3.669138 2.968660 20 H 1.091861 2.117088 3.247123 3.879491 3.460361 6 7 8 9 10 6 C 0.000000 7 H 1.094726 0.000000 8 H 1.090322 1.754108 0.000000 9 H 2.167515 3.062418 2.525728 0.000000 10 H 2.169262 2.502293 2.483766 1.754082 0.000000 11 H 2.868831 2.651477 3.821531 3.057221 2.417466 12 C 3.920553 4.243290 4.735631 2.725365 2.882810 13 H 4.244957 4.516142 4.908733 2.950848 2.654801 14 H 4.716230 4.886352 5.625626 3.762829 3.830212 15 H 4.210363 4.764130 4.935662 2.593514 3.335040 16 H 3.063155 3.702894 3.888948 2.765117 3.972029 17 H 3.898585 3.991093 4.964799 3.875810 4.312161 18 H 3.492102 3.757361 4.357672 4.148458 4.975446 19 H 2.180586 3.048317 2.412428 2.811871 3.912991 20 H 2.172930 2.383701 2.611476 3.831281 4.302393 11 12 13 14 15 11 H 0.000000 12 C 2.138375 0.000000 13 H 2.483931 1.089864 0.000000 14 H 2.443879 1.090404 1.769239 0.000000 15 H 3.059040 1.091013 1.768580 1.773667 0.000000 16 H 3.423778 3.264031 4.201974 3.711749 3.008813 17 H 2.493414 2.731692 3.742090 2.540148 3.056171 18 H 3.949129 4.525034 5.477604 4.737595 4.543347 19 H 4.388778 4.798484 5.415490 5.541969 4.630484 20 H 4.192685 5.306966 5.939891 5.868759 5.460574 16 17 18 19 20 16 H 0.000000 17 H 2.202171 0.000000 18 H 1.758159 2.413717 0.000000 19 H 2.349042 4.179329 2.727657 0.000000 20 H 3.040548 4.087881 2.423031 1.749608 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 -1.927499 0.124159 0.233471 2 6 0 -1.001492 1.327218 0.106671 3 6 0 0.318104 1.176226 -0.346883 4 6 0 1.031568 -0.103157 -0.361025 5 6 0 0.192679 -1.263150 0.189040 6 6 0 -1.264272 -1.164904 -0.264386 7 1 0 -1.297080 -1.183307 -1.358466 8 1 0 -1.831380 -2.029180 0.082338 9 1 0 0.251044 -1.253626 1.282892 10 1 0 0.636216 -2.203423 -0.140601 11 1 0 1.181238 -0.245207 -1.449220 12 6 0 2.438987 0.009981 0.261218 13 1 0 2.955198 -0.942626 0.143447 14 1 0 3.029474 0.785784 -0.227080 15 1 0 2.373438 0.236293 1.326486 16 1 0 -0.377689 1.432554 1.095799 17 1 0 0.874058 2.077895 -0.597193 18 1 0 -1.449360 2.311174 0.013823 19 1 0 -2.252003 0.027481 1.271049 20 1 0 -2.821597 0.347941 -0.351910 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3649243 2.2447179 1.6433491 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 319.2352779653 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 -1.927499 0.124159 0.233471 2 C 2 1.9255 1.100 -1.001492 1.327218 0.106671 3 C 3 1.9255 1.100 0.318104 1.176226 -0.346883 4 C 4 1.9255 1.100 1.031568 -0.103157 -0.361025 5 C 5 1.9255 1.100 0.192679 -1.263150 0.189040 6 C 6 1.9255 1.100 -1.264272 -1.164904 -0.264386 7 H 7 1.4430 1.100 -1.297080 -1.183307 -1.358466 8 H 8 1.4430 1.100 -1.831380 -2.029180 0.082338 9 H 9 1.4430 1.100 0.251044 -1.253626 1.282892 10 H 10 1.4430 1.100 0.636216 -2.203423 -0.140601 11 H 11 1.4430 1.100 1.181238 -0.245207 -1.449220 12 C 12 1.9255 1.100 2.438987 0.009981 0.261218 13 H 13 1.4430 1.100 2.955198 -0.942626 0.143447 14 H 14 1.4430 1.100 3.029474 0.785784 -0.227080 15 H 15 1.4430 1.100 2.373438 0.236293 1.326486 16 H 16 1.4430 1.100 -0.377689 1.432554 1.095799 17 H 17 1.4430 1.100 0.874058 2.077895 -0.597193 18 H 18 1.4430 1.100 -1.449360 2.311174 0.013823 19 H 19 1.4430 1.100 -2.252003 0.027481 1.271049 20 H 20 1.4430 1.100 -2.821597 0.347941 -0.351910 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.00D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.001581 0.000813 -0.002534 Ang= 0.35 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= 5729772. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1365. Iteration 1 A*A^-1 deviation from orthogonality is 1.57D-15 for 1045 921. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1365. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-14 for 1277 1271. Error on total polarization charges = 0.00962 SCF Done: E(RB3LYP) = -274.432090883 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 -0.000340416 0.000741016 -0.000544395 2 6 0.000301995 -0.004038762 -0.004013201 3 6 0.001965149 -0.000003892 0.003486492 4 6 0.000294708 0.000393537 -0.000450125 5 6 0.000607296 0.000400602 -0.000228662 6 6 -0.000279405 0.000749600 -0.000273758 7 1 0.000036048 0.000024284 -0.000373042 8 1 -0.000082859 -0.000258039 0.000060285 9 1 -0.000164718 0.000146075 -0.000048785 10 1 0.000083230 -0.000225653 0.000077717 11 1 0.000000399 0.000655245 0.000051763 12 6 0.000494280 0.000543325 0.000538429 13 1 -0.000023013 0.000144827 0.000047039 14 1 -0.000081058 -0.000160511 0.000063440 15 1 -0.000213308 0.000119614 -0.000282923 16 1 -0.002187620 -0.000704908 0.001415229 17 1 0.000464489 -0.001005351 -0.000017518 18 1 -0.000443440 0.002811864 0.000678818 19 1 -0.000302324 0.000041634 -0.000233357 20 1 -0.000129431 -0.000374507 0.000046555 ------------------------------------------------------------------- Cartesian Forces: Max 0.004038762 RMS 0.001083247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003715316 RMS 0.000569317 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 --- -0.00870 0.00199 0.00308 0.00390 0.00782 Eigenvalues --- 0.01608 0.02256 0.02744 0.03078 0.03703 Eigenvalues --- 0.03845 0.03897 0.03933 0.04131 0.04385 Eigenvalues --- 0.04491 0.04589 0.04900 0.05502 0.06032 Eigenvalues --- 0.07090 0.07174 0.07992 0.08815 0.09582 Eigenvalues --- 0.10215 0.11689 0.12273 0.12347 0.14931 Eigenvalues --- 0.15273 0.16907 0.18397 0.19215 0.20814 Eigenvalues --- 0.24362 0.24623 0.25608 0.27414 0.29867 Eigenvalues --- 0.30686 0.32466 0.32585 0.32726 0.32833 Eigenvalues --- 0.33486 0.33645 0.33811 0.33929 0.34203 Eigenvalues --- 0.34485 0.35107 0.35296 0.44821 Eigenvectors required to have negative eigenvalues: A10 R6 D19 D7 D5 1 0.43673 -0.34847 -0.29441 0.24169 -0.22269 D2 D1 D4 D21 D8 1 -0.21919 0.21389 0.21039 -0.20914 -0.19139 RFO step: Lambda0=1.090772716D-04 Lambda=-1.19888680D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03539783 RMS(Int)= 0.00100311 Iteration 2 RMS(Cart)= 0.00116913 RMS(Int)= 0.00016059 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00016058 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87891 0.00071 0.00000 -0.01169 -0.01174 2.86717 R2 2.89654 0.00053 0.00000 0.00144 0.00152 2.89806 R3 2.06250 0.00015 0.00000 0.00106 0.00106 2.06357 R4 2.06332 -0.00017 0.00000 -0.00104 -0.00104 2.06228 R5 2.65225 0.00372 0.00000 0.00863 0.00852 2.66077 R6 2.21880 0.00036 0.00000 0.04590 0.04590 2.26470 R7 2.05048 0.00094 0.00000 0.00371 0.00371 2.05420 R8 2.76834 0.00069 0.00000 0.00552 0.00548 2.77381 R9 2.05689 -0.00011 0.00000 -0.00161 -0.00161 2.05528 R10 2.89806 0.00095 0.00000 0.00077 0.00086 2.89892 R11 2.09303 0.00063 0.00000 0.00359 0.00359 2.09662 R12 2.91583 -0.00009 0.00000 -0.00479 -0.00479 2.91103 R13 2.88946 0.00068 0.00000 0.00174 0.00178 2.89124 R14 2.07010 -0.00013 0.00000 -0.00157 -0.00157 2.06853 R15 2.06102 -0.00003 0.00000 0.00018 0.00018 2.06120 R16 2.06873 -0.00004 0.00000 -0.00063 -0.00063 2.06810 R17 2.06041 -0.00002 0.00000 0.00013 0.00013 2.06054 R18 2.05954 -0.00002 0.00000 -0.00010 -0.00010 2.05944 R19 2.06057 0.00002 0.00000 0.00028 0.00028 2.06085 R20 2.06172 -0.00006 0.00000 0.00022 0.00022 2.06194 A1 1.95421 -0.00012 0.00000 0.01177 0.01134 1.96555 A2 1.90688 -0.00025 0.00000 -0.00613 -0.00607 1.90081 A3 1.86635 0.00030 0.00000 -0.00105 -0.00089 1.86546 A4 1.94221 0.00057 0.00000 -0.00047 -0.00025 1.94197 A5 1.93109 -0.00032 0.00000 0.00055 0.00056 1.93165 A6 1.85914 -0.00020 0.00000 -0.00563 -0.00571 1.85343 A7 2.10998 0.00008 0.00000 0.00651 0.00588 2.11586 A8 1.90039 0.00076 0.00000 0.05357 0.05334 1.95374 A9 2.06274 0.00012 0.00000 -0.00300 -0.00308 2.05966 A10 1.35141 0.00070 0.00000 -0.03569 -0.03556 1.31585 A11 2.04652 -0.00063 0.00000 -0.01308 -0.01276 2.03376 A12 1.78240 -0.00045 0.00000 0.00143 0.00085 1.78324 A13 2.15914 -0.00050 0.00000 0.00043 -0.00058 2.15856 A14 2.05491 0.00060 0.00000 0.00330 0.00323 2.05814 A15 2.06290 -0.00004 0.00000 0.00165 0.00157 2.06447 A16 1.97220 0.00003 0.00000 0.00591 0.00555 1.97775 A17 1.75921 -0.00008 0.00000 -0.01793 -0.01787 1.74135 A18 1.95660 -0.00008 0.00000 0.00787 0.00799 1.96459 A19 1.90637 0.00004 0.00000 -0.00462 -0.00454 1.90183 A20 1.99299 0.00020 0.00000 0.00189 0.00191 1.99490 A21 1.85705 -0.00015 0.00000 0.00372 0.00370 1.86074 A22 1.94578 0.00037 0.00000 0.00866 0.00842 1.95420 A23 1.89910 -0.00010 0.00000 -0.00194 -0.00188 1.89722 A24 1.89784 -0.00011 0.00000 -0.00130 -0.00122 1.89662 A25 1.92444 -0.00018 0.00000 -0.00456 -0.00451 1.91993 A26 1.93186 -0.00002 0.00000 -0.00109 -0.00101 1.93085 A27 1.86255 0.00003 0.00000 -0.00014 -0.00019 1.86236 A28 1.94982 0.00059 0.00000 0.00330 0.00317 1.95300 A29 1.90264 -0.00004 0.00000 0.00054 0.00053 1.90317 A30 1.91590 -0.00034 0.00000 -0.00248 -0.00243 1.91347 A31 1.90059 -0.00040 0.00000 0.00518 0.00514 1.90573 A32 1.92877 0.00009 0.00000 -0.00570 -0.00560 1.92317 A33 1.86387 0.00007 0.00000 -0.00088 -0.00089 1.86298 A34 1.90114 -0.00004 0.00000 0.00406 0.00406 1.90520 A35 1.94500 0.00021 0.00000 0.00127 0.00126 1.94626 A36 1.93282 -0.00053 0.00000 -0.00710 -0.00710 1.92571 A37 1.89335 0.00000 0.00000 -0.00013 -0.00014 1.89321 A38 1.89154 0.00024 0.00000 0.00264 0.00265 1.89419 A39 1.89885 0.00014 0.00000 -0.00056 -0.00057 1.89828 D1 -0.06126 0.00022 0.00000 -0.04771 -0.04788 -0.10914 D2 -1.56864 -0.00109 0.00000 -0.03765 -0.03751 -1.60615 D3 2.69354 -0.00115 0.00000 -0.07834 -0.07858 2.61496 D4 2.09845 0.00069 0.00000 -0.04459 -0.04476 2.05369 D5 0.59106 -0.00062 0.00000 -0.03453 -0.03439 0.55668 D6 -1.42994 -0.00068 0.00000 -0.07522 -0.07546 -1.50540 D7 -2.17914 0.00049 0.00000 -0.05478 -0.05487 -2.23401 D8 2.59666 -0.00082 0.00000 -0.04472 -0.04450 2.55216 D9 0.57566 -0.00088 0.00000 -0.08541 -0.08558 0.49008 D10 0.72974 -0.00047 0.00000 -0.00608 -0.00622 0.72352 D11 -1.37153 -0.00032 0.00000 -0.01501 -0.01504 -1.38657 D12 2.87567 -0.00019 0.00000 -0.01285 -0.01290 2.86277 D13 -1.41001 -0.00047 0.00000 -0.00628 -0.00635 -1.41636 D14 2.77191 -0.00033 0.00000 -0.01520 -0.01517 2.75673 D15 0.73592 -0.00019 0.00000 -0.01304 -0.01304 0.72289 D16 2.80986 -0.00038 0.00000 0.00069 0.00056 2.81042 D17 0.70859 -0.00023 0.00000 -0.00823 -0.00826 0.70033 D18 -1.32740 -0.00010 0.00000 -0.00608 -0.00612 -1.33352 D19 -0.31926 0.00038 0.00000 0.08632 0.08623 -0.23303 D20 2.94446 -0.00015 0.00000 0.03370 0.03360 2.97807 D21 1.50734 0.00164 0.00000 0.12839 0.12836 1.63570 D22 -1.51212 0.00112 0.00000 0.07577 0.07573 -1.43639 D23 -3.07752 0.00157 0.00000 0.11458 0.11452 -2.96300 D24 0.18621 0.00105 0.00000 0.06195 0.06189 0.24809 D25 -0.01271 -0.00045 0.00000 -0.05987 -0.05987 -0.07258 D26 2.01940 -0.00044 0.00000 -0.07294 -0.07296 1.94644 D27 -2.29486 -0.00068 0.00000 -0.07504 -0.07510 -2.36997 D28 3.00623 0.00011 0.00000 -0.00692 -0.00695 2.99927 D29 -1.24485 0.00013 0.00000 -0.01999 -0.02004 -1.26489 D30 0.72408 -0.00012 0.00000 -0.02209 -0.02219 0.70189 D31 0.69035 -0.00003 0.00000 0.00462 0.00454 0.69489 D32 -1.43581 0.00003 0.00000 0.00606 0.00603 -1.42978 D33 2.82497 0.00011 0.00000 0.00799 0.00793 2.83290 D34 -1.25250 0.00003 0.00000 0.02590 0.02589 -1.22661 D35 2.90452 0.00009 0.00000 0.02734 0.02738 2.93191 D36 0.88212 0.00017 0.00000 0.02927 0.02928 0.91140 D37 2.95411 0.00007 0.00000 0.02319 0.02316 2.97727 D38 0.82795 0.00013 0.00000 0.02463 0.02465 0.85260 D39 -1.19446 0.00020 0.00000 0.02657 0.02655 -1.16791 D40 -3.05356 0.00015 0.00000 0.03103 0.03094 -3.02262 D41 -0.96529 0.00026 0.00000 0.03428 0.03419 -0.93109 D42 1.15103 0.00021 0.00000 0.02954 0.02946 1.18049 D43 0.95813 0.00001 0.00000 0.01356 0.01365 0.97177 D44 3.04640 0.00011 0.00000 0.01681 0.01690 3.06329 D45 -1.12047 0.00006 0.00000 0.01207 0.01216 -1.10831 D46 -1.14616 -0.00006 0.00000 0.01561 0.01560 -1.13056 D47 0.94211 0.00005 0.00000 0.01885 0.01885 0.96096 D48 3.05843 -0.00000 0.00000 0.01411 0.01412 3.07255 D49 -1.06551 0.00006 0.00000 0.03004 0.03013 -1.03539 D50 1.03696 0.00012 0.00000 0.03624 0.03626 1.07322 D51 3.07908 0.00002 0.00000 0.03497 0.03500 3.11408 D52 1.04592 0.00005 0.00000 0.03026 0.03027 1.07619 D53 -3.13480 0.00011 0.00000 0.03646 0.03641 -3.09839 D54 -1.09268 0.00001 0.00000 0.03519 0.03515 -1.05753 D55 3.10277 -0.00003 0.00000 0.02657 0.02663 3.12940 D56 -1.07795 0.00003 0.00000 0.03277 0.03277 -1.04518 D57 0.96417 -0.00007 0.00000 0.03150 0.03151 0.99568 Item Value Threshold Converged? Maximum Force 0.003715 0.000450 NO RMS Force 0.000569 0.000300 NO Maximum Displacement 0.188004 0.001800 NO RMS Displacement 0.035352 0.001200 NO Predicted change in Energy=-6.093281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005665 -0.018025 -0.040662 2 6 0 0.005168 -0.168969 1.469054 3 6 0 1.188556 -0.022235 2.217772 4 6 0 2.530393 0.000025 1.623190 5 6 0 2.528449 -0.253988 0.110328 6 6 0 1.361039 0.447873 -0.586362 7 1 0 1.452304 1.528652 -0.440485 8 1 0 1.403376 0.271377 -1.661541 9 1 0 2.474554 -1.333241 -0.064304 10 1 0 3.480533 0.083105 -0.301513 11 1 0 2.801870 1.059326 1.810634 12 6 0 3.539354 -0.858859 2.408880 13 1 0 4.536182 -0.707902 1.995080 14 1 0 3.558805 -0.587250 3.464890 15 1 0 3.284815 -1.916412 2.323116 16 1 0 0.288605 -1.283040 1.807786 17 1 0 1.104410 0.013655 3.301526 18 1 0 -0.928699 0.001067 1.998791 19 1 0 -0.298244 -0.965229 -0.491097 20 1 0 -0.776976 0.701350 -0.287511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517244 0.000000 3 C 2.549466 1.408019 0.000000 4 C 3.023736 2.535562 1.467838 0.000000 5 C 2.538289 2.867108 2.508055 1.534040 0.000000 6 C 1.533586 2.538427 2.848494 2.539700 1.529977 7 H 2.155188 2.936403 3.088874 2.785270 2.153900 8 H 2.159768 3.456807 3.896335 3.483282 2.163634 9 H 2.797457 3.131227 2.929231 2.151360 1.094618 10 H 3.486112 3.908530 3.407499 2.148057 1.090738 11 H 3.522321 3.073585 1.984519 1.109483 2.165778 12 C 4.381120 3.721516 2.502541 1.540452 2.582855 13 H 5.014555 4.593173 3.424373 2.159318 2.790936 14 H 5.023716 4.097152 2.737266 2.189608 3.525023 15 H 4.465887 3.813012 2.827243 2.175266 2.869177 16 H 2.257671 1.198428 1.602382 2.589584 2.992860 17 H 3.518305 2.144677 1.087608 2.202368 3.504749 18 H 2.243384 1.087033 2.128677 3.479424 3.947558 19 H 1.091993 2.137354 3.230756 3.661026 2.976200 20 H 1.091312 2.110622 3.265476 3.883468 3.463636 6 7 8 9 10 6 C 0.000000 7 H 1.094392 0.000000 8 H 1.090391 1.753315 0.000000 9 H 2.164446 3.062179 2.504673 0.000000 10 H 2.169435 2.494521 2.489920 1.753368 0.000000 11 H 2.862771 2.666295 3.825264 3.057271 2.423790 12 C 3.927349 4.263199 4.733725 2.734131 2.870015 13 H 4.252199 4.521555 4.913689 2.980339 2.648477 14 H 4.723801 4.915928 5.627025 3.766605 3.826395 15 H 4.213765 4.781637 4.919728 2.587738 3.305307 16 H 3.142947 3.783454 3.961710 2.878474 4.062499 17 H 3.920469 4.052024 4.978738 3.875595 4.316558 18 H 3.482176 3.735340 4.348525 4.197483 4.973877 19 H 2.181549 3.047364 2.407207 2.829487 3.926080 20 H 2.173630 2.382754 2.612808 3.842113 4.302186 11 12 13 14 15 11 H 0.000000 12 C 2.140377 0.000000 13 H 2.482933 1.089809 0.000000 14 H 2.453717 1.090554 1.769227 0.000000 15 H 3.057923 1.091129 1.770317 1.773524 0.000000 16 H 3.435576 3.332958 4.290428 3.731531 3.105479 17 H 2.489489 2.736247 3.742259 2.532158 3.071906 18 H 3.882326 4.568494 5.510678 4.757441 4.640648 19 H 4.359759 4.811272 5.442332 5.538008 4.654338 20 H 4.163952 5.323107 5.951963 5.877074 5.492377 16 17 18 19 20 16 H 0.000000 17 H 2.139676 0.000000 18 H 1.779674 2.414707 0.000000 19 H 2.393796 4.160486 2.744220 0.000000 20 H 3.076286 4.110198 2.395954 1.745886 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 -1.928772 0.111755 0.228526 2 6 0 -1.026291 1.323770 0.092228 3 6 0 0.317286 1.192205 -0.307782 4 6 0 1.032489 -0.088938 -0.349086 5 6 0 0.203513 -1.264571 0.183796 6 6 0 -1.259177 -1.179732 -0.256850 7 1 0 -1.308573 -1.218748 -1.349431 8 1 0 -1.814436 -2.041922 0.113648 9 1 0 0.265593 -1.270994 1.276634 10 1 0 0.655488 -2.195307 -0.161394 11 1 0 1.154114 -0.201421 -1.446131 12 6 0 2.451061 0.006675 0.243791 13 1 0 2.972885 -0.935342 0.076495 14 1 0 3.026056 0.807695 -0.222102 15 1 0 2.401400 0.189477 1.318352 16 1 0 -0.392940 1.524886 1.089549 17 1 0 0.871193 2.099343 -0.538389 18 1 0 -1.492322 2.290234 -0.082135 19 1 0 -2.249757 0.024748 1.268645 20 1 0 -2.829349 0.320360 -0.351480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3531815 2.2366846 1.6289310 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 318.6723779121 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 -1.928772 0.111755 0.228526 2 C 2 1.9255 1.100 -1.026291 1.323770 0.092228 3 C 3 1.9255 1.100 0.317286 1.192205 -0.307782 4 C 4 1.9255 1.100 1.032489 -0.088938 -0.349086 5 C 5 1.9255 1.100 0.203513 -1.264571 0.183796 6 C 6 1.9255 1.100 -1.259177 -1.179732 -0.256850 7 H 7 1.4430 1.100 -1.308573 -1.218748 -1.349431 8 H 8 1.4430 1.100 -1.814436 -2.041922 0.113648 9 H 9 1.4430 1.100 0.265593 -1.270994 1.276634 10 H 10 1.4430 1.100 0.655488 -2.195307 -0.161394 11 H 11 1.4430 1.100 1.154114 -0.201421 -1.446131 12 C 12 1.9255 1.100 2.451061 0.006675 0.243791 13 H 13 1.4430 1.100 2.972885 -0.935342 0.076495 14 H 14 1.4430 1.100 3.026056 0.807695 -0.222102 15 H 15 1.4430 1.100 2.401400 0.189477 1.318352 16 H 16 1.4430 1.100 -0.392940 1.524886 1.089549 17 H 17 1.4430 1.100 0.871193 2.099343 -0.538389 18 H 18 1.4430 1.100 -1.492322 2.290234 -0.082135 19 H 19 1.4430 1.100 -2.249757 0.024748 1.268645 20 H 20 1.4430 1.100 -2.829349 0.320360 -0.351480 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.04D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.000985 -0.000775 -0.002841 Ang= -0.36 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 3.44D-15 for 1397. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 919 783. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 402. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 872 636. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.432426820 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000678476 -0.001579423 -0.001279226 2 6 0.004992352 -0.004095862 0.004639146 3 6 -0.000608898 0.003041334 -0.001888336 4 6 -0.000329599 -0.001375423 0.001007511 5 6 -0.000072352 0.000235359 -0.000245940 6 6 0.000145416 0.000622656 0.000544970 7 1 0.000184050 -0.000001804 -0.000015361 8 1 -0.000177194 -0.000051420 0.000035455 9 1 0.000122237 -0.000305445 0.000030399 10 1 0.000003210 -0.000094824 0.000036632 11 1 -0.000433313 0.000260576 0.000078507 12 6 0.000057326 0.000277098 -0.000252183 13 1 0.000035763 -0.000131107 0.000075485 14 1 -0.000082220 -0.000038435 -0.000001924 15 1 0.000267145 -0.000057615 -0.000060712 16 1 -0.003213853 0.004792213 -0.002619989 17 1 -0.000197779 -0.000890767 0.000199213 18 1 0.000204977 -0.000613036 0.000382073 19 1 -0.000050748 0.000074896 -0.000584486 20 1 -0.000168043 -0.000068972 -0.000081233 ------------------------------------------------------------------- Cartesian Forces: Max 0.004992352 RMS 0.001457913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005953804 RMS 0.000670204 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00759 0.00205 0.00306 0.00373 0.00535 Eigenvalues --- 0.01688 0.02518 0.02760 0.03207 0.03693 Eigenvalues --- 0.03847 0.03909 0.03938 0.04133 0.04474 Eigenvalues --- 0.04589 0.04612 0.04907 0.05502 0.06041 Eigenvalues --- 0.07087 0.07174 0.07994 0.08754 0.09549 Eigenvalues --- 0.10206 0.11721 0.12276 0.12366 0.14938 Eigenvalues --- 0.15279 0.16940 0.18405 0.19434 0.20793 Eigenvalues --- 0.24395 0.24636 0.25635 0.27418 0.29870 Eigenvalues --- 0.30691 0.32466 0.32588 0.32727 0.32835 Eigenvalues --- 0.33486 0.33645 0.33812 0.33930 0.34205 Eigenvalues --- 0.34485 0.35108 0.35295 0.44918 Eigenvectors required to have negative eigenvalues: A10 D5 R6 D8 D2 1 0.36903 -0.31502 -0.29760 -0.29734 -0.29675 D24 D6 D9 D3 D23 1 0.25656 -0.24531 -0.22763 -0.22704 0.20061 RFO step: Lambda0=1.375430819D-03 Lambda=-5.99904908D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03822013 RMS(Int)= 0.00197652 Iteration 2 RMS(Cart)= 0.00180663 RMS(Int)= 0.00050906 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00050904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86717 0.00132 0.00000 -0.02190 -0.02159 2.84559 R2 2.89806 0.00019 0.00000 0.00017 0.00010 2.89816 R3 2.06357 0.00020 0.00000 0.00077 0.00077 2.06433 R4 2.06228 0.00009 0.00000 0.00158 0.00158 2.06386 R5 2.66077 -0.00153 0.00000 -0.00953 -0.00919 2.65158 R6 2.26470 -0.00595 0.00000 0.05993 0.05993 2.32463 R7 2.05420 -0.00009 0.00000 -0.00051 -0.00051 2.05368 R8 2.77381 -0.00076 0.00000 0.02017 0.02023 2.79405 R9 2.05528 0.00018 0.00000 -0.00069 -0.00069 2.05459 R10 2.89892 0.00018 0.00000 0.00360 0.00329 2.90220 R11 2.09662 0.00016 0.00000 -0.00710 -0.00710 2.08952 R12 2.91103 0.00002 0.00000 -0.00091 -0.00091 2.91012 R13 2.89124 0.00002 0.00000 -0.00066 -0.00095 2.89028 R14 2.06853 0.00029 0.00000 0.00158 0.00158 2.07011 R15 2.06120 -0.00004 0.00000 -0.00025 -0.00025 2.06095 R16 2.06810 0.00000 0.00000 0.00049 0.00049 2.06859 R17 2.06054 -0.00003 0.00000 -0.00032 -0.00032 2.06022 R18 2.05944 -0.00001 0.00000 0.00055 0.00055 2.05999 R19 2.06085 -0.00001 0.00000 0.00026 0.00026 2.06111 R20 2.06194 -0.00001 0.00000 0.00051 0.00051 2.06244 A1 1.96555 -0.00088 0.00000 -0.00755 -0.00677 1.95878 A2 1.90081 0.00061 0.00000 -0.00772 -0.00789 1.89292 A3 1.86546 0.00026 0.00000 0.00033 -0.00001 1.86545 A4 1.94197 0.00023 0.00000 0.01851 0.01825 1.96022 A5 1.93165 0.00008 0.00000 -0.00480 -0.00502 1.92663 A6 1.85343 -0.00025 0.00000 0.00093 0.00103 1.85447 A7 2.11586 0.00023 0.00000 0.01182 0.01025 2.12611 A8 1.95374 -0.00107 0.00000 -0.00275 -0.00248 1.95126 A9 2.05966 0.00035 0.00000 0.01824 0.01521 2.07487 A10 1.31585 0.00137 0.00000 -0.10087 -0.10073 1.21512 A11 2.03376 -0.00051 0.00000 0.01871 0.01514 2.04890 A12 1.78324 -0.00043 0.00000 -0.01921 -0.01800 1.76524 A13 2.15856 0.00059 0.00000 0.00155 0.00244 2.16100 A14 2.05814 -0.00054 0.00000 -0.00584 -0.00629 2.05185 A15 2.06447 -0.00008 0.00000 0.00395 0.00349 2.06796 A16 1.97775 -0.00013 0.00000 -0.01492 -0.01510 1.96265 A17 1.74135 -0.00035 0.00000 0.03198 0.03207 1.77342 A18 1.96459 0.00055 0.00000 -0.01288 -0.01332 1.95127 A19 1.90183 0.00020 0.00000 0.00791 0.00801 1.90984 A20 1.99490 -0.00031 0.00000 -0.00817 -0.00862 1.98629 A21 1.86074 0.00004 0.00000 0.00412 0.00428 1.86502 A22 1.95420 -0.00018 0.00000 -0.00282 -0.00304 1.95117 A23 1.89722 -0.00001 0.00000 -0.00221 -0.00214 1.89508 A24 1.89662 0.00004 0.00000 0.00401 0.00407 1.90069 A25 1.91993 0.00020 0.00000 0.00344 0.00350 1.92344 A26 1.93085 0.00004 0.00000 -0.00155 -0.00149 1.92936 A27 1.86236 -0.00008 0.00000 -0.00079 -0.00082 1.86154 A28 1.95300 0.00036 0.00000 0.00229 0.00224 1.95524 A29 1.90317 0.00009 0.00000 -0.00803 -0.00804 1.89513 A30 1.91347 -0.00032 0.00000 0.00487 0.00483 1.91830 A31 1.90573 -0.00031 0.00000 -0.00626 -0.00622 1.89951 A32 1.92317 0.00008 0.00000 0.00749 0.00741 1.93058 A33 1.86298 0.00007 0.00000 -0.00075 -0.00072 1.86227 A34 1.90520 0.00016 0.00000 -0.00025 -0.00025 1.90495 A35 1.94626 -0.00012 0.00000 -0.00065 -0.00066 1.94560 A36 1.92571 0.00026 0.00000 0.00741 0.00741 1.93312 A37 1.89321 -0.00002 0.00000 -0.00129 -0.00130 1.89192 A38 1.89419 -0.00024 0.00000 -0.00495 -0.00495 1.88924 A39 1.89828 -0.00005 0.00000 -0.00055 -0.00056 1.89772 D1 -0.10914 0.00001 0.00000 -0.00955 -0.00964 -0.11878 D2 -1.60615 -0.00112 0.00000 0.11120 0.11102 -1.49513 D3 2.61496 0.00008 0.00000 0.12593 0.12625 2.74120 D4 2.05369 0.00014 0.00000 0.00337 0.00334 2.05703 D5 0.55668 -0.00100 0.00000 0.12412 0.12400 0.68068 D6 -1.50540 0.00021 0.00000 0.13885 0.13923 -1.36617 D7 -2.23401 0.00028 0.00000 0.00085 0.00070 -2.23331 D8 2.55216 -0.00085 0.00000 0.12160 0.12137 2.67353 D9 0.49008 0.00035 0.00000 0.13633 0.13659 0.62668 D10 0.72352 0.00005 0.00000 0.00827 0.00835 0.73187 D11 -1.38657 0.00014 0.00000 0.02007 0.02009 -1.36648 D12 2.86277 0.00018 0.00000 0.02281 0.02284 2.88561 D13 -1.41636 -0.00028 0.00000 0.01008 0.01009 -1.40627 D14 2.75673 -0.00019 0.00000 0.02188 0.02183 2.77856 D15 0.72289 -0.00015 0.00000 0.02462 0.02458 0.74746 D16 2.81042 -0.00016 0.00000 0.00029 0.00043 2.81085 D17 0.70033 -0.00007 0.00000 0.01210 0.01217 0.71250 D18 -1.33352 -0.00003 0.00000 0.01483 0.01492 -1.31860 D19 -0.23303 -0.00005 0.00000 0.01921 0.01932 -0.21371 D20 2.97807 0.00041 0.00000 0.02498 0.02507 3.00314 D21 1.63570 -0.00057 0.00000 -0.04095 -0.04066 1.59504 D22 -1.43639 -0.00011 0.00000 -0.03518 -0.03490 -1.47130 D23 -2.96300 -0.00031 0.00000 -0.11429 -0.11469 -3.07769 D24 0.24809 0.00015 0.00000 -0.10852 -0.10893 0.13916 D25 -0.07258 0.00010 0.00000 -0.02262 -0.02251 -0.09509 D26 1.94644 0.00008 0.00000 -0.00145 -0.00143 1.94501 D27 -2.36997 0.00015 0.00000 0.01531 0.01522 -2.35474 D28 2.99927 -0.00038 0.00000 -0.02877 -0.02868 2.97059 D29 -1.26489 -0.00039 0.00000 -0.00760 -0.00760 -1.27249 D30 0.70189 -0.00033 0.00000 0.00916 0.00905 0.71094 D31 0.69489 -0.00016 0.00000 0.01523 0.01520 0.71009 D32 -1.42978 -0.00028 0.00000 0.01423 0.01421 -1.41557 D33 2.83290 -0.00021 0.00000 0.01419 0.01414 2.84704 D34 -1.22661 0.00021 0.00000 -0.02022 -0.02023 -1.24685 D35 2.93191 0.00009 0.00000 -0.02122 -0.02122 2.91069 D36 0.91140 0.00016 0.00000 -0.02126 -0.02129 0.89011 D37 2.97727 0.00021 0.00000 -0.02580 -0.02574 2.95153 D38 0.85260 0.00009 0.00000 -0.02679 -0.02673 0.82587 D39 -1.16791 0.00017 0.00000 -0.02683 -0.02680 -1.19471 D40 -3.02262 0.00010 0.00000 -0.07877 -0.07868 -3.10130 D41 -0.93109 0.00010 0.00000 -0.08096 -0.08087 -1.01197 D42 1.18049 0.00014 0.00000 -0.07703 -0.07694 1.10354 D43 0.97177 0.00005 0.00000 -0.03704 -0.03712 0.93465 D44 3.06329 0.00005 0.00000 -0.03922 -0.03931 3.02399 D45 -1.10831 0.00009 0.00000 -0.03530 -0.03538 -1.14369 D46 -1.13056 -0.00004 0.00000 -0.04486 -0.04486 -1.17542 D47 0.96096 -0.00004 0.00000 -0.04704 -0.04705 0.91391 D48 3.07255 0.00000 0.00000 -0.04312 -0.04312 3.02942 D49 -1.03539 -0.00011 0.00000 -0.01516 -0.01518 -1.05056 D50 1.07322 0.00003 0.00000 -0.02800 -0.02799 1.04523 D51 3.11408 -0.00001 0.00000 -0.02827 -0.02827 3.08581 D52 1.07619 -0.00011 0.00000 -0.01747 -0.01750 1.05869 D53 -3.09839 0.00003 0.00000 -0.03031 -0.03031 -3.12870 D54 -1.05753 -0.00002 0.00000 -0.03058 -0.03060 -1.08812 D55 3.12940 -0.00006 0.00000 -0.01726 -0.01726 3.11214 D56 -1.04518 0.00008 0.00000 -0.03010 -0.03007 -1.07525 D57 0.99568 0.00004 0.00000 -0.03037 -0.03035 0.96533 Item Value Threshold Converged? Maximum Force 0.005954 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.247003 0.001800 NO RMS Displacement 0.038370 0.001200 NO Predicted change in Energy= 4.824347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002847 -0.013564 -0.043628 2 6 0 0.004300 -0.150108 1.455987 3 6 0 1.178690 -0.008007 2.210610 4 6 0 2.535296 0.023459 1.623477 5 6 0 2.526834 -0.250102 0.112282 6 6 0 1.360287 0.451280 -0.585227 7 1 0 1.449268 1.530314 -0.423905 8 1 0 1.404810 0.290871 -1.662661 9 1 0 2.466926 -1.332377 -0.046192 10 1 0 3.477650 0.075704 -0.311065 11 1 0 2.832284 1.072873 1.805576 12 6 0 3.519525 -0.862104 2.409976 13 1 0 4.511527 -0.775169 1.966481 14 1 0 3.582077 -0.558265 3.455624 15 1 0 3.216594 -1.909734 2.366931 16 1 0 0.419313 -1.251391 1.814010 17 1 0 1.081684 0.011490 3.293343 18 1 0 -0.941586 -0.098840 1.988645 19 1 0 -0.312830 -0.965231 -0.477234 20 1 0 -0.775334 0.710181 -0.295458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505819 0.000000 3 C 2.542484 1.403154 0.000000 4 C 3.032146 2.542464 1.478545 0.000000 5 C 2.539836 2.859846 2.505810 1.535780 0.000000 6 C 1.533640 2.523276 2.839124 2.538119 1.529472 7 H 2.149489 2.906157 3.062730 2.764388 2.149075 8 H 2.163204 3.447007 3.891361 3.485429 2.168412 9 H 2.794810 3.117504 2.916619 2.151920 1.095456 10 H 3.486222 3.903540 3.413366 2.152490 1.090607 11 H 3.550438 3.100869 2.016613 1.105727 2.170439 12 C 4.371180 3.711312 2.499747 1.539970 2.576699 13 H 4.994875 4.578909 3.428694 2.158923 2.766362 14 H 5.035112 4.118936 2.762085 2.188816 3.519437 15 H 4.442345 3.774247 2.791783 2.180396 2.883330 16 H 2.270788 1.230139 1.509950 2.477686 2.887923 17 H 3.507120 2.136059 1.087245 2.213952 3.503718 18 H 2.242623 1.086762 2.133797 3.498144 3.946334 19 H 1.092399 2.121872 3.219536 3.674550 2.987077 20 H 1.092149 2.101305 3.257972 3.887694 3.463048 6 7 8 9 10 6 C 0.000000 7 H 1.094649 0.000000 8 H 1.090220 1.752916 0.000000 9 H 2.167174 3.061584 2.525074 0.000000 10 H 2.167821 2.498591 2.483903 1.753400 0.000000 11 H 2.875602 2.663187 3.831172 3.057410 2.427141 12 C 3.918995 4.247412 4.731569 2.713278 2.878420 13 H 4.236237 4.517369 4.894773 2.922623 2.641988 14 H 4.720594 4.895077 5.626577 3.755732 3.821095 15 H 4.211354 4.769291 4.935873 2.592008 3.343916 16 H 3.088828 3.715771 3.928997 2.767603 3.953549 17 H 3.913354 4.032354 4.974379 3.857119 4.328572 18 H 3.496579 3.767058 4.357693 4.156938 4.984855 19 H 2.194877 3.055418 2.435840 2.836836 3.934323 20 H 2.170685 2.374441 2.607315 3.840107 4.300078 11 12 13 14 15 11 H 0.000000 12 C 2.140499 0.000000 13 H 2.502201 1.090098 0.000000 14 H 2.438332 1.090693 1.768749 0.000000 15 H 3.059209 1.091397 1.767612 1.773498 0.000000 16 H 3.350329 3.180885 4.122651 3.630206 2.926417 17 H 2.530729 2.736161 3.760748 2.569616 3.017811 18 H 3.955821 4.545504 5.494939 4.777722 4.551143 19 H 4.388260 4.799329 5.411311 5.550072 4.630140 20 H 4.190560 5.313874 5.939152 5.887835 5.466970 16 17 18 19 20 16 H 0.000000 17 H 2.054758 0.000000 18 H 1.791904 2.409986 0.000000 19 H 2.422338 4.137137 2.688220 0.000000 20 H 3.118462 4.100753 2.428843 1.747557 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 -1.928545 0.118368 0.232261 2 6 0 -1.028875 1.316319 0.080605 3 6 0 0.310951 1.189708 -0.316479 4 6 0 1.035623 -0.098023 -0.368399 5 6 0 0.202531 -1.262651 0.186774 6 6 0 -1.260056 -1.174266 -0.251759 7 1 0 -1.303366 -1.201105 -1.345221 8 1 0 -1.820725 -2.038413 0.105285 9 1 0 0.271100 -1.250840 1.280018 10 1 0 0.645148 -2.202882 -0.144101 11 1 0 1.174498 -0.231459 -1.457224 12 6 0 2.441286 0.011410 0.250992 13 1 0 2.950666 -0.947389 0.153267 14 1 0 3.040518 0.772287 -0.250605 15 1 0 2.378253 0.258257 1.312237 16 1 0 -0.280858 1.451207 1.047826 17 1 0 0.860313 2.102925 -0.531738 18 1 0 -1.476517 2.304863 0.021867 19 1 0 -2.247278 0.055065 1.275207 20 1 0 -2.829242 0.322304 -0.350787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3712185 2.2420079 1.6363724 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 319.1180289834 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 -1.928545 0.118368 0.232261 2 C 2 1.9255 1.100 -1.028875 1.316319 0.080605 3 C 3 1.9255 1.100 0.310951 1.189708 -0.316479 4 C 4 1.9255 1.100 1.035623 -0.098023 -0.368399 5 C 5 1.9255 1.100 0.202531 -1.262651 0.186774 6 C 6 1.9255 1.100 -1.260056 -1.174266 -0.251759 7 H 7 1.4430 1.100 -1.303366 -1.201105 -1.345221 8 H 8 1.4430 1.100 -1.820725 -2.038413 0.105285 9 H 9 1.4430 1.100 0.271100 -1.250840 1.280018 10 H 10 1.4430 1.100 0.645148 -2.202882 -0.144101 11 H 11 1.4430 1.100 1.174498 -0.231459 -1.457224 12 C 12 1.9255 1.100 2.441286 0.011410 0.250992 13 H 13 1.4430 1.100 2.950666 -0.947389 0.153267 14 H 14 1.4430 1.100 3.040518 0.772287 -0.250605 15 H 15 1.4430 1.100 2.378253 0.258257 1.312237 16 H 16 1.4430 1.100 -0.280858 1.451207 1.047826 17 H 17 1.4430 1.100 0.860313 2.102925 -0.531738 18 H 18 1.4430 1.100 -1.476517 2.304863 0.021867 19 H 19 1.4430 1.100 -2.247278 0.055065 1.275207 20 H 20 1.4430 1.100 -2.829242 0.322304 -0.350787 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.06D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001735 -0.000375 0.000898 Ang= 0.23 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= 5779632. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 826. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 904 768. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 826. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1152 742. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -274.431580376 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 0.000055452 -0.000684624 -0.002209310 2 6 0.005924177 -0.003872060 0.006203659 3 6 -0.003268575 -0.000625055 -0.001273132 4 6 -0.000202704 -0.000472910 0.000683738 5 6 -0.000087744 -0.000075975 0.000152283 6 6 0.000122456 0.000939994 0.000275597 7 1 0.000082357 -0.000013716 -0.000540068 8 1 -0.000256223 -0.000591689 0.000100121 9 1 -0.000128274 0.000021862 -0.000235748 10 1 0.000105757 -0.000006573 0.000292880 11 1 -0.000765544 -0.000071993 -0.000634998 12 6 0.000241739 0.000325437 -0.000306914 13 1 0.000123156 0.000140810 0.000196330 14 1 -0.000247082 -0.000158768 0.000032508 15 1 0.000253950 -0.000202783 -0.000103442 16 1 -0.001922783 0.005283067 -0.001454647 17 1 0.000080326 -0.000770727 0.000259702 18 1 0.000436880 0.001166413 -0.000038808 19 1 0.000253534 0.000325771 -0.001835672 20 1 -0.000800856 -0.000656481 0.000435923 ------------------------------------------------------------------- Cartesian Forces: Max 0.006203659 RMS 0.001589218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005800421 RMS 0.000795578 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 --- -0.00565 0.00027 0.00298 0.00345 0.00443 Eigenvalues --- 0.01700 0.02465 0.02760 0.03197 0.03708 Eigenvalues --- 0.03852 0.03913 0.03932 0.04143 0.04482 Eigenvalues --- 0.04589 0.04869 0.04940 0.05503 0.06036 Eigenvalues --- 0.07106 0.07181 0.08006 0.08991 0.09927 Eigenvalues --- 0.10266 0.11770 0.12290 0.12371 0.14945 Eigenvalues --- 0.15389 0.17147 0.18453 0.19710 0.20845 Eigenvalues --- 0.24413 0.24665 0.25652 0.27427 0.29878 Eigenvalues --- 0.30769 0.32472 0.32597 0.32732 0.32835 Eigenvalues --- 0.33486 0.33645 0.33812 0.33932 0.34216 Eigenvalues --- 0.34486 0.35112 0.35296 0.45190 Eigenvectors required to have negative eigenvalues: A10 D19 D5 D2 D8 1 -0.36558 0.27823 0.26011 0.24611 0.22988 D6 D26 D25 D3 D9 1 0.22927 -0.22273 -0.21961 0.21526 0.19904 RFO step: Lambda0=4.538248384D-05 Lambda=-2.16610739D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10361333 RMS(Int)= 0.00572665 Iteration 2 RMS(Cart)= 0.00738289 RMS(Int)= 0.00061663 Iteration 3 RMS(Cart)= 0.00003364 RMS(Int)= 0.00061574 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00061574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84559 0.00321 0.00000 0.04291 0.04295 2.88854 R2 2.89816 -0.00039 0.00000 0.00090 0.00106 2.89922 R3 2.06433 0.00038 0.00000 0.00098 0.00098 2.06532 R4 2.06386 0.00003 0.00000 -0.00073 -0.00073 2.06314 R5 2.65158 -0.00392 0.00000 -0.01165 -0.01183 2.63974 R6 2.32463 -0.00580 0.00000 -0.14541 -0.14541 2.17922 R7 2.05368 -0.00034 0.00000 -0.00019 -0.00019 2.05350 R8 2.79405 -0.00019 0.00000 -0.02235 -0.02269 2.77136 R9 2.05459 0.00024 0.00000 0.00224 0.00224 2.05683 R10 2.90220 0.00024 0.00000 0.00066 0.00034 2.90254 R11 2.08952 -0.00037 0.00000 0.00864 0.00864 2.09816 R12 2.91012 0.00007 0.00000 -0.01090 -0.01090 2.89922 R13 2.89028 0.00004 0.00000 0.00434 0.00495 2.89523 R14 2.07011 0.00002 0.00000 -0.00002 -0.00002 2.07009 R15 2.06095 -0.00003 0.00000 -0.00036 -0.00036 2.06058 R16 2.06859 -0.00010 0.00000 -0.00241 -0.00241 2.06617 R17 2.06022 -0.00002 0.00000 0.00066 0.00066 2.06088 R18 2.05999 0.00005 0.00000 -0.00014 -0.00014 2.05984 R19 2.06111 -0.00003 0.00000 0.00023 0.00023 2.06134 R20 2.06244 0.00012 0.00000 0.00049 0.00049 2.06293 A1 1.95878 -0.00099 0.00000 0.00567 0.00435 1.96313 A2 1.89292 0.00149 0.00000 0.01908 0.01980 1.91271 A3 1.86545 -0.00022 0.00000 -0.00444 -0.00429 1.86116 A4 1.96022 -0.00051 0.00000 -0.02009 -0.01998 1.94024 A5 1.92663 0.00076 0.00000 0.01114 0.01172 1.93835 A6 1.85447 -0.00047 0.00000 -0.01146 -0.01164 1.84283 A7 2.12611 0.00110 0.00000 0.01797 0.01644 2.14255 A8 1.95126 0.00028 0.00000 -0.03797 -0.04024 1.91102 A9 2.07487 -0.00035 0.00000 -0.01405 -0.01411 2.06076 A10 1.21512 -0.00072 0.00000 0.10078 0.10186 1.31698 A11 2.04890 -0.00070 0.00000 -0.01900 -0.01903 2.02987 A12 1.76524 0.00023 0.00000 0.00077 0.00121 1.76645 A13 2.16100 -0.00033 0.00000 -0.01070 -0.01283 2.14817 A14 2.05185 0.00022 0.00000 0.00104 0.00203 2.05388 A15 2.06796 0.00011 0.00000 0.01049 0.01156 2.07952 A16 1.96265 0.00036 0.00000 0.00503 0.00201 1.96465 A17 1.77342 -0.00034 0.00000 -0.05819 -0.05816 1.71526 A18 1.95127 0.00018 0.00000 0.03996 0.04001 1.99129 A19 1.90984 -0.00016 0.00000 -0.03141 -0.03203 1.87781 A20 1.98629 -0.00032 0.00000 0.01302 0.01339 1.99968 A21 1.86502 0.00028 0.00000 0.02206 0.02255 1.88757 A22 1.95117 0.00011 0.00000 0.00585 0.00479 1.95596 A23 1.89508 0.00001 0.00000 0.00147 0.00139 1.89648 A24 1.90069 -0.00011 0.00000 -0.00984 -0.00911 1.89158 A25 1.92344 0.00001 0.00000 0.00096 0.00148 1.92492 A26 1.92936 -0.00006 0.00000 -0.00092 -0.00083 1.92853 A27 1.86154 0.00003 0.00000 0.00221 0.00204 1.86359 A28 1.95524 -0.00032 0.00000 0.00213 0.00163 1.95686 A29 1.89513 0.00023 0.00000 0.01734 0.01700 1.91214 A30 1.91830 -0.00014 0.00000 -0.01573 -0.01526 1.90305 A31 1.89951 -0.00002 0.00000 0.00593 0.00614 1.90565 A32 1.93058 0.00029 0.00000 -0.00894 -0.00914 1.92145 A33 1.86227 -0.00003 0.00000 -0.00003 0.00002 1.86229 A34 1.90495 0.00009 0.00000 0.00850 0.00850 1.91345 A35 1.94560 -0.00015 0.00000 -0.00301 -0.00302 1.94258 A36 1.93312 0.00029 0.00000 -0.00153 -0.00154 1.93158 A37 1.89192 -0.00001 0.00000 -0.00098 -0.00097 1.89094 A38 1.88924 -0.00014 0.00000 0.00070 0.00070 1.88994 A39 1.89772 -0.00009 0.00000 -0.00362 -0.00363 1.89409 D1 -0.11878 -0.00043 0.00000 0.01365 0.01367 -0.10512 D2 -1.49513 -0.00003 0.00000 -0.09250 -0.09169 -1.58682 D3 2.74120 -0.00032 0.00000 -0.05184 -0.05186 2.68935 D4 2.05703 -0.00069 0.00000 0.00570 0.00553 2.06256 D5 0.68068 -0.00029 0.00000 -0.10045 -0.09982 0.58085 D6 -1.36617 -0.00058 0.00000 -0.05978 -0.06000 -1.42617 D7 -2.23331 -0.00063 0.00000 -0.00061 -0.00064 -2.23395 D8 2.67353 -0.00022 0.00000 -0.10676 -0.10599 2.56754 D9 0.62668 -0.00051 0.00000 -0.06610 -0.06616 0.56052 D10 0.73187 0.00013 0.00000 -0.07483 -0.07460 0.65727 D11 -1.36648 0.00020 0.00000 -0.09507 -0.09490 -1.46138 D12 2.88561 0.00018 0.00000 -0.09621 -0.09599 2.78962 D13 -1.40627 -0.00070 0.00000 -0.08913 -0.08883 -1.49511 D14 2.77856 -0.00064 0.00000 -0.10937 -0.10913 2.66943 D15 0.74746 -0.00066 0.00000 -0.11051 -0.11023 0.63724 D16 2.81085 -0.00028 0.00000 -0.06920 -0.06914 2.74170 D17 0.71250 -0.00022 0.00000 -0.08944 -0.08944 0.62305 D18 -1.31860 -0.00024 0.00000 -0.09058 -0.09053 -1.40914 D19 -0.21371 0.00033 0.00000 0.10244 0.10213 -0.11158 D20 3.00314 0.00042 0.00000 0.08880 0.08859 3.09173 D21 1.59504 0.00002 0.00000 0.10799 0.10966 1.70470 D22 -1.47130 0.00011 0.00000 0.09435 0.09612 -1.37518 D23 -3.07769 0.00017 0.00000 0.16635 0.16596 -2.91173 D24 0.13916 0.00026 0.00000 0.15271 0.15241 0.29157 D25 -0.09509 -0.00004 0.00000 -0.14709 -0.14640 -0.24149 D26 1.94501 -0.00026 0.00000 -0.21459 -0.21380 1.73121 D27 -2.35474 -0.00006 0.00000 -0.20393 -0.20413 -2.55887 D28 2.97059 -0.00012 0.00000 -0.13372 -0.13306 2.83753 D29 -1.27249 -0.00035 0.00000 -0.20122 -0.20047 -1.47296 D30 0.71094 -0.00014 0.00000 -0.19056 -0.19079 0.52015 D31 0.71009 0.00007 0.00000 0.08869 0.08891 0.79899 D32 -1.41557 -0.00002 0.00000 0.08272 0.08298 -1.33258 D33 2.84704 -0.00001 0.00000 0.08460 0.08470 2.93175 D34 -1.24685 0.00038 0.00000 0.17505 0.17528 -1.07157 D35 2.91069 0.00029 0.00000 0.16907 0.16936 3.08004 D36 0.89011 0.00030 0.00000 0.17095 0.17108 1.06118 D37 2.95153 0.00036 0.00000 0.16060 0.16073 3.11225 D38 0.82587 0.00027 0.00000 0.15462 0.15481 0.98068 D39 -1.19471 0.00028 0.00000 0.15650 0.15653 -1.03818 D40 -3.10130 0.00039 0.00000 -0.01179 -0.01207 -3.11337 D41 -1.01197 0.00034 0.00000 -0.00934 -0.00963 -1.02160 D42 1.10354 0.00033 0.00000 -0.01705 -0.01734 1.08621 D43 0.93465 0.00001 0.00000 -0.06552 -0.06542 0.86923 D44 3.02399 -0.00004 0.00000 -0.06308 -0.06298 2.96101 D45 -1.14369 -0.00005 0.00000 -0.07079 -0.07069 -1.21437 D46 -1.17542 0.00022 0.00000 -0.04948 -0.04929 -1.22471 D47 0.91391 0.00017 0.00000 -0.04703 -0.04685 0.86707 D48 3.02942 0.00016 0.00000 -0.05474 -0.05455 2.97487 D49 -1.05056 -0.00001 0.00000 0.02330 0.02406 -1.02651 D50 1.04523 0.00007 0.00000 0.05023 0.05063 1.09586 D51 3.08581 0.00019 0.00000 0.04860 0.04903 3.13485 D52 1.05869 0.00009 0.00000 0.02974 0.03007 1.08876 D53 -3.12870 0.00017 0.00000 0.05667 0.05665 -3.07205 D54 -1.08812 0.00029 0.00000 0.05504 0.05505 -1.03307 D55 3.11214 0.00009 0.00000 0.03249 0.03299 -3.13806 D56 -1.07525 0.00017 0.00000 0.05942 0.05957 -1.01569 D57 0.96533 0.00030 0.00000 0.05779 0.05797 1.02330 Item Value Threshold Converged? Maximum Force 0.005800 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.484486 0.001800 NO RMS Displacement 0.103715 0.001200 NO Predicted change in Energy=-1.791988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002206 0.051076 -0.046743 2 6 0 0.002474 -0.159381 1.467241 3 6 0 1.172080 -0.132356 2.230525 4 6 0 2.511128 -0.036391 1.640202 5 6 0 2.509884 -0.309321 0.128689 6 6 0 1.380191 0.435562 -0.589812 7 1 0 1.531204 1.512552 -0.476898 8 1 0 1.413418 0.224853 -1.659318 9 1 0 2.415816 -1.388753 -0.032481 10 1 0 3.478944 -0.014139 -0.274789 11 1 0 2.671694 1.052732 1.784382 12 6 0 3.596022 -0.787183 2.423202 13 1 0 4.562133 -0.644450 1.939048 14 1 0 3.668715 -0.422453 3.448661 15 1 0 3.381128 -1.857142 2.450081 16 1 0 0.221305 -1.267208 1.701086 17 1 0 1.074869 -0.244889 3.308748 18 1 0 -0.928500 -0.009383 2.007265 19 1 0 -0.384553 -0.846001 -0.540236 20 1 0 -0.735581 0.833556 -0.251281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528549 0.000000 3 C 2.568763 1.396893 0.000000 4 C 3.028248 2.517615 1.466540 0.000000 5 C 2.543868 2.846280 2.497749 1.535958 0.000000 6 C 1.534202 2.546277 2.884465 2.544548 1.532091 7 H 2.161548 2.985306 3.188233 2.800284 2.154942 8 H 2.152809 3.451633 3.913657 3.487126 2.164382 9 H 2.814275 3.095924 2.871691 2.153100 1.095444 10 H 3.489221 3.891222 3.407667 2.145776 1.090414 11 H 3.392061 2.948649 1.962733 1.110297 2.150045 12 C 4.444159 3.771151 2.518217 1.534201 2.583184 13 H 5.025964 4.609596 3.440880 2.160015 2.757070 14 H 5.090947 4.175710 2.793063 2.181645 3.518225 15 H 4.617616 3.906875 2.811225 2.174382 2.922957 16 H 2.200622 1.153192 1.572312 2.600366 2.937273 17 H 3.536525 2.132719 1.088430 2.211415 3.489441 18 H 2.254024 1.086664 2.115988 3.459264 3.929567 19 H 1.092920 2.156665 3.257224 3.714129 3.018817 20 H 1.091764 2.117538 3.275899 3.856895 3.461733 6 7 8 9 10 6 C 0.000000 7 H 1.093371 0.000000 8 H 1.090571 1.752186 0.000000 9 H 2.170545 3.065553 2.501025 0.000000 10 H 2.169386 2.483008 2.498087 1.754571 0.000000 11 H 2.772305 2.574013 3.758685 3.054066 2.455616 12 C 3.934878 4.238259 4.738665 2.790189 2.808996 13 H 4.205509 4.435762 4.859869 3.007921 2.543946 14 H 4.720466 4.870649 5.621105 3.823852 3.750575 15 H 4.301301 4.831590 5.009366 2.704502 3.291070 16 H 3.080691 3.766499 3.865190 2.799269 4.010795 17 H 3.969258 4.198566 5.001695 3.777616 4.321407 18 H 3.503261 3.812807 4.356980 4.153032 4.963200 19 H 2.181556 3.039229 2.373136 2.897320 3.960943 20 H 2.179333 2.377026 2.640319 3.862362 4.298996 11 12 13 14 15 11 H 0.000000 12 C 2.155867 0.000000 13 H 2.545212 1.090023 0.000000 14 H 2.437221 1.090815 1.768166 0.000000 15 H 3.068195 1.091656 1.768205 1.771497 0.000000 16 H 3.375421 3.484335 4.391724 3.956294 3.300530 17 H 2.560735 2.726625 3.767856 2.603679 2.942024 18 H 3.760208 4.609694 5.527659 4.835560 4.709904 19 H 4.283654 4.962903 5.536892 5.702603 4.913732 20 H 3.975109 5.342513 5.920119 5.887696 5.611106 16 17 18 19 20 16 H 0.000000 17 H 2.087651 0.000000 18 H 1.731451 2.400586 0.000000 19 H 2.359662 4.160040 2.735977 0.000000 20 H 3.023339 4.136978 2.418428 1.740008 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 -1.956899 0.092688 0.156326 2 6 0 -1.042519 1.314636 0.071377 3 6 0 0.322096 1.219356 -0.211568 4 6 0 1.029967 -0.060578 -0.318461 5 6 0 0.211402 -1.235120 0.237927 6 6 0 -1.242063 -1.203946 -0.245573 7 1 0 -1.261165 -1.310305 -1.333591 8 1 0 -1.790780 -2.053694 0.162081 9 1 0 0.248528 -1.200964 1.332209 10 1 0 0.694531 -2.164703 -0.064504 11 1 0 1.034149 -0.148978 -1.425225 12 6 0 2.485997 -0.013077 0.162676 13 1 0 2.949287 -0.990079 0.024914 14 1 0 3.064466 0.723146 -0.396993 15 1 0 2.533331 0.241981 1.223062 16 1 0 -0.523822 1.478559 1.088202 17 1 0 0.886203 2.146074 -0.299076 18 1 0 -1.501222 2.286289 -0.090859 19 1 0 -2.374887 0.017080 1.163323 20 1 0 -2.806511 0.291843 -0.499757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4163842 2.2132965 1.6060342 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 318.5451073551 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 -1.956899 0.092688 0.156326 2 C 2 1.9255 1.100 -1.042519 1.314636 0.071377 3 C 3 1.9255 1.100 0.322096 1.219356 -0.211568 4 C 4 1.9255 1.100 1.029967 -0.060578 -0.318461 5 C 5 1.9255 1.100 0.211402 -1.235120 0.237927 6 C 6 1.9255 1.100 -1.242063 -1.203946 -0.245573 7 H 7 1.4430 1.100 -1.261165 -1.310305 -1.333591 8 H 8 1.4430 1.100 -1.790780 -2.053694 0.162081 9 H 9 1.4430 1.100 0.248528 -1.200964 1.332209 10 H 10 1.4430 1.100 0.694531 -2.164703 -0.064504 11 H 11 1.4430 1.100 1.034149 -0.148978 -1.425225 12 C 12 1.9255 1.100 2.485997 -0.013077 0.162676 13 H 13 1.4430 1.100 2.949287 -0.990079 0.024914 14 H 14 1.4430 1.100 3.064466 0.723146 -0.396993 15 H 15 1.4430 1.100 2.533331 0.241981 1.223062 16 H 16 1.4430 1.100 -0.523822 1.478559 1.088202 17 H 17 1.4430 1.100 0.886203 2.146074 -0.299076 18 H 18 1.4430 1.100 -1.501222 2.286289 -0.090859 19 H 19 1.4430 1.100 -2.374887 0.017080 1.163323 20 H 20 1.4430 1.100 -2.806511 0.291843 -0.499757 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.02D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.000656 0.000962 -0.003661 Ang= -0.44 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= 5754675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1370. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1080 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1370. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-12 for 1347 1325. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.431146604 A.U. after 10 cycles NFock= 10 Conv=0.68D-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 -0.000090383 0.003336272 0.004069745 2 6 -0.007290808 0.002885384 -0.007518402 3 6 0.006189845 0.007627449 0.001283016 4 6 -0.000016232 -0.003682266 -0.000210162 5 6 -0.000370294 0.000710734 -0.001490650 6 6 0.000059806 -0.000606973 -0.000835313 7 1 0.000015833 0.000028498 0.000534308 8 1 0.000761976 0.000299516 -0.000069357 9 1 0.000261457 0.000115823 0.000301728 10 1 -0.000153837 0.000094799 -0.000221716 11 1 0.001160432 0.000671728 0.000771144 12 6 -0.000410865 -0.000156547 0.000595231 13 1 -0.000152964 0.000318520 0.000182840 14 1 -0.000196608 -0.000324922 0.000075638 15 1 0.000496437 0.000259326 -0.000515826 16 1 -0.000675203 -0.013743844 0.001215093 17 1 0.000012251 0.001736178 0.000003393 18 1 -0.000849717 0.000395426 -0.000035404 19 1 0.000529193 -0.000465214 0.002338932 20 1 0.000719683 0.000500114 -0.000474240 ------------------------------------------------------------------- Cartesian Forces: Max 0.013743844 RMS 0.002793174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013319028 RMS 0.001688569 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00649 0.00138 0.00332 0.00392 0.00616 Eigenvalues --- 0.01699 0.02475 0.02760 0.03202 0.03707 Eigenvalues --- 0.03849 0.03915 0.03929 0.04143 0.04482 Eigenvalues --- 0.04589 0.04876 0.05021 0.05500 0.06034 Eigenvalues --- 0.07103 0.07184 0.08002 0.08941 0.09832 Eigenvalues --- 0.10243 0.11763 0.12281 0.12366 0.14934 Eigenvalues --- 0.15403 0.17190 0.18445 0.20136 0.20811 Eigenvalues --- 0.24410 0.24692 0.25684 0.27405 0.29864 Eigenvalues --- 0.30820 0.32476 0.32605 0.32737 0.32835 Eigenvalues --- 0.33487 0.33645 0.33813 0.33933 0.34223 Eigenvalues --- 0.34487 0.35113 0.35297 0.45345 Eigenvectors required to have negative eigenvalues: A10 D5 D2 D8 D24 1 0.40673 -0.27989 -0.26149 -0.25455 0.24563 D19 D6 D3 D9 D7 1 -0.23925 -0.23737 -0.21896 -0.21203 0.19653 RFO step: Lambda0=1.125074957D-03 Lambda=-2.37768754D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05683528 RMS(Int)= 0.00361860 Iteration 2 RMS(Cart)= 0.00371664 RMS(Int)= 0.00056985 Iteration 3 RMS(Cart)= 0.00003266 RMS(Int)= 0.00056897 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00056897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88854 -0.00399 0.00000 -0.03905 -0.03895 2.84959 R2 2.89922 0.00126 0.00000 0.00082 0.00063 2.89986 R3 2.06532 -0.00087 0.00000 0.00049 0.00049 2.06581 R4 2.06314 -0.00003 0.00000 0.00133 0.00133 2.06446 R5 2.63974 0.00687 0.00000 -0.00599 -0.00577 2.63398 R6 2.17922 0.01332 0.00000 0.14693 0.14693 2.32614 R7 2.05350 0.00077 0.00000 -0.00024 -0.00024 2.05326 R8 2.77136 0.00022 0.00000 0.03022 0.03032 2.80168 R9 2.05683 -0.00018 0.00000 -0.00170 -0.00170 2.05513 R10 2.90254 0.00022 0.00000 0.00320 0.00300 2.90554 R11 2.09816 0.00092 0.00000 -0.00904 -0.00904 2.08911 R12 2.89922 -0.00005 0.00000 -0.00023 -0.00023 2.89899 R13 2.89523 -0.00067 0.00000 -0.00288 -0.00290 2.89234 R14 2.07009 -0.00018 0.00000 0.00031 0.00031 2.07040 R15 2.06058 -0.00003 0.00000 0.00011 0.00011 2.06070 R16 2.06617 0.00009 0.00000 0.00066 0.00066 2.06683 R17 2.06088 0.00003 0.00000 -0.00039 -0.00039 2.06049 R18 2.05984 -0.00017 0.00000 0.00050 0.00050 2.06035 R19 2.06134 -0.00006 0.00000 0.00026 0.00026 2.06161 R20 2.06293 -0.00035 0.00000 0.00048 0.00048 2.06341 A1 1.96313 0.00251 0.00000 0.00305 0.00317 1.96630 A2 1.91271 -0.00234 0.00000 -0.01389 -0.01380 1.89891 A3 1.86116 -0.00004 0.00000 -0.00243 -0.00262 1.85854 A4 1.94024 0.00012 0.00000 0.01235 0.01219 1.95242 A5 1.93835 -0.00126 0.00000 -0.00138 -0.00126 1.93710 A6 1.84283 0.00087 0.00000 0.00139 0.00135 1.84418 A7 2.14255 -0.00358 0.00000 -0.00099 -0.00212 2.14043 A8 1.91102 -0.00092 0.00000 0.04012 0.03832 1.94934 A9 2.06076 0.00081 0.00000 0.01449 0.01161 2.07236 A10 1.31698 0.00388 0.00000 -0.15389 -0.15303 1.16395 A11 2.02987 0.00199 0.00000 0.02502 0.02164 2.05151 A12 1.76645 -0.00061 0.00000 -0.00733 -0.00572 1.76073 A13 2.14817 0.00146 0.00000 0.00705 0.00757 2.15574 A14 2.05388 -0.00064 0.00000 -0.00256 -0.00289 2.05098 A15 2.07952 -0.00084 0.00000 -0.00359 -0.00390 2.07562 A16 1.96465 -0.00027 0.00000 -0.00808 -0.00855 1.95610 A17 1.71526 0.00001 0.00000 0.04047 0.04062 1.75588 A18 1.99129 -0.00002 0.00000 -0.02089 -0.02137 1.96992 A19 1.87781 -0.00002 0.00000 0.01235 0.01223 1.89004 A20 1.99968 0.00062 0.00000 -0.00986 -0.01022 1.98946 A21 1.88757 -0.00045 0.00000 -0.00351 -0.00322 1.88435 A22 1.95596 -0.00056 0.00000 -0.00082 -0.00085 1.95510 A23 1.89648 0.00004 0.00000 0.00048 0.00038 1.89685 A24 1.89158 0.00027 0.00000 0.00372 0.00384 1.89542 A25 1.92492 0.00024 0.00000 -0.00145 -0.00134 1.92358 A26 1.92853 0.00013 0.00000 -0.00027 -0.00037 1.92816 A27 1.86359 -0.00010 0.00000 -0.00160 -0.00161 1.86198 A28 1.95686 0.00047 0.00000 -0.00193 -0.00207 1.95480 A29 1.91214 -0.00031 0.00000 -0.00808 -0.00817 1.90397 A30 1.90305 0.00045 0.00000 0.00669 0.00683 1.90988 A31 1.90565 -0.00005 0.00000 -0.00155 -0.00141 1.90424 A32 1.92145 -0.00068 0.00000 0.00424 0.00413 1.92557 A33 1.86229 0.00010 0.00000 0.00069 0.00069 1.86298 A34 1.91345 -0.00027 0.00000 -0.00210 -0.00210 1.91135 A35 1.94258 0.00020 0.00000 0.00084 0.00083 1.94342 A36 1.93158 0.00013 0.00000 0.00698 0.00698 1.93856 A37 1.89094 0.00003 0.00000 -0.00194 -0.00194 1.88901 A38 1.88994 -0.00008 0.00000 -0.00386 -0.00385 1.88609 A39 1.89409 -0.00003 0.00000 -0.00023 -0.00024 1.89385 D1 -0.10512 0.00184 0.00000 -0.04005 -0.03997 -0.14509 D2 -1.58682 -0.00129 0.00000 0.12424 0.12465 -1.46217 D3 2.68935 -0.00031 0.00000 0.09429 0.09433 2.78368 D4 2.06256 0.00204 0.00000 -0.03219 -0.03222 2.03034 D5 0.58085 -0.00109 0.00000 0.13210 0.13240 0.71326 D6 -1.42617 -0.00011 0.00000 0.10214 0.10209 -1.32408 D7 -2.23395 0.00190 0.00000 -0.03856 -0.03857 -2.27252 D8 2.56754 -0.00123 0.00000 0.12573 0.12605 2.69359 D9 0.56052 -0.00025 0.00000 0.09577 0.09573 0.65625 D10 0.65727 -0.00035 0.00000 0.04033 0.04058 0.69785 D11 -1.46138 -0.00038 0.00000 0.04918 0.04931 -1.41207 D12 2.78962 -0.00058 0.00000 0.04909 0.04922 2.83884 D13 -1.49511 0.00078 0.00000 0.04700 0.04715 -1.44795 D14 2.66943 0.00075 0.00000 0.05585 0.05588 2.72531 D15 0.63724 0.00055 0.00000 0.05576 0.05580 0.69304 D16 2.74170 0.00042 0.00000 0.03834 0.03850 2.78020 D17 0.62305 0.00039 0.00000 0.04718 0.04723 0.67028 D18 -1.40914 0.00019 0.00000 0.04710 0.04715 -1.36199 D19 -0.11158 -0.00211 0.00000 0.00755 0.00732 -0.10426 D20 3.09173 -0.00177 0.00000 -0.00943 -0.00969 3.08204 D21 1.70470 -0.00051 0.00000 -0.03652 -0.03486 1.66984 D22 -1.37518 -0.00017 0.00000 -0.05350 -0.05187 -1.42705 D23 -2.91173 0.00020 0.00000 -0.12275 -0.12369 -3.03542 D24 0.29157 0.00054 0.00000 -0.13973 -0.14070 0.15088 D25 -0.24149 0.00118 0.00000 0.02673 0.02694 -0.21455 D26 1.73121 0.00106 0.00000 0.05881 0.05903 1.79025 D27 -2.55887 0.00055 0.00000 0.06972 0.06965 -2.48922 D28 2.83753 0.00083 0.00000 0.04399 0.04422 2.88175 D29 -1.47296 0.00072 0.00000 0.07607 0.07631 -1.39665 D30 0.52015 0.00020 0.00000 0.08698 0.08692 0.60707 D31 0.79899 -0.00036 0.00000 -0.02991 -0.02974 0.76925 D32 -1.33258 -0.00032 0.00000 -0.02787 -0.02776 -1.36034 D33 2.93175 -0.00037 0.00000 -0.02823 -0.02812 2.90363 D34 -1.07157 -0.00024 0.00000 -0.08040 -0.08032 -1.15188 D35 3.08004 -0.00020 0.00000 -0.07836 -0.07833 3.00171 D36 1.06118 -0.00025 0.00000 -0.07872 -0.07869 0.98249 D37 3.11225 -0.00004 0.00000 -0.07852 -0.07841 3.03385 D38 0.98068 -0.00001 0.00000 -0.07648 -0.07642 0.90425 D39 -1.03818 -0.00006 0.00000 -0.07683 -0.07678 -1.11496 D40 -3.11337 0.00039 0.00000 -0.00244 -0.00233 -3.11569 D41 -1.02160 0.00038 0.00000 -0.00570 -0.00558 -1.02718 D42 1.08621 0.00057 0.00000 -0.00069 -0.00056 1.08565 D43 0.86923 0.00018 0.00000 0.04073 0.04058 0.90981 D44 2.96101 0.00017 0.00000 0.03747 0.03732 2.99833 D45 -1.21437 0.00036 0.00000 0.04249 0.04235 -1.17203 D46 -1.22471 0.00014 0.00000 0.03385 0.03387 -1.19083 D47 0.86707 0.00013 0.00000 0.03059 0.03062 0.89768 D48 2.97487 0.00032 0.00000 0.03561 0.03564 3.01051 D49 -1.02651 0.00015 0.00000 -0.00728 -0.00713 -1.03364 D50 1.09586 0.00003 0.00000 -0.01984 -0.01974 1.07612 D51 3.13485 -0.00027 0.00000 -0.01748 -0.01736 3.11749 D52 1.08876 -0.00001 0.00000 -0.00824 -0.00816 1.08060 D53 -3.07205 -0.00013 0.00000 -0.02080 -0.02077 -3.09282 D54 -1.03307 -0.00043 0.00000 -0.01844 -0.01838 -1.05145 D55 -3.13806 0.00010 0.00000 -0.01128 -0.01119 3.13394 D56 -1.01569 -0.00002 0.00000 -0.02384 -0.02380 -1.03948 D57 1.02330 -0.00032 0.00000 -0.02147 -0.02141 1.00189 Item Value Threshold Converged? Maximum Force 0.013319 0.000450 NO RMS Force 0.001689 0.000300 NO Maximum Displacement 0.334718 0.001800 NO RMS Displacement 0.057686 0.001200 NO Predicted change in Energy=-6.867783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000488 0.031831 -0.043707 2 6 0 -0.003760 -0.126113 1.455934 3 6 0 1.161704 -0.081013 2.219118 4 6 0 2.521390 -0.003348 1.633211 5 6 0 2.515804 -0.281737 0.121090 6 6 0 1.372279 0.444050 -0.591787 7 1 0 1.498812 1.522985 -0.464864 8 1 0 1.408769 0.247487 -1.663667 9 1 0 2.434432 -1.362907 -0.036394 10 1 0 3.477674 0.023323 -0.292283 11 1 0 2.748779 1.067389 1.788041 12 6 0 3.555083 -0.824410 2.414702 13 1 0 4.536385 -0.707827 1.954066 14 1 0 3.623393 -0.493242 3.451932 15 1 0 3.300904 -1.886287 2.405887 16 1 0 0.398430 -1.238350 1.797098 17 1 0 1.057574 -0.147699 3.299595 18 1 0 -0.952223 -0.080079 1.984012 19 1 0 -0.357515 -0.896888 -0.496539 20 1 0 -0.757267 0.784117 -0.277871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507939 0.000000 3 C 2.546331 1.393840 0.000000 4 C 3.028722 2.534341 1.482587 0.000000 5 C 2.541104 2.855561 2.505114 1.537544 0.000000 6 C 1.534538 2.532140 2.867267 2.543862 1.530558 7 H 2.156111 2.943928 3.144870 2.788777 2.152820 8 H 2.157957 3.444811 3.904481 3.488588 2.165863 9 H 2.806097 3.114720 2.889710 2.154888 1.095606 10 H 3.487044 3.898587 3.417856 2.150051 1.090474 11 H 3.462102 3.018478 2.005856 1.105511 2.157114 12 C 4.406701 3.751296 2.513793 1.534077 2.575898 13 H 5.012125 4.604285 3.442618 2.158574 2.761177 14 H 5.062382 4.156325 2.783824 2.182236 3.516532 15 H 4.536395 3.862826 2.805365 2.179479 2.900218 16 H 2.271796 1.230943 1.449178 2.461513 2.864853 17 H 3.511324 2.127436 1.087530 2.222708 3.499614 18 H 2.242759 1.086540 2.126961 3.492125 3.941872 19 H 1.093180 2.128706 3.216904 3.690846 3.002639 20 H 1.092466 2.098183 3.265862 3.875813 3.465286 6 7 8 9 10 6 C 0.000000 7 H 1.093719 0.000000 8 H 1.090364 1.752749 0.000000 9 H 2.168346 3.063877 2.508660 0.000000 10 H 2.167810 2.488908 2.492251 1.753701 0.000000 11 H 2.819022 2.616403 3.792381 3.055113 2.439080 12 C 3.925889 4.246223 4.731673 2.748401 2.837677 13 H 4.221344 4.478235 4.876740 2.968041 2.588731 14 H 4.722043 4.890839 5.623397 3.786603 3.782488 15 H 4.258652 4.807482 4.969350 2.643754 3.310284 16 H 3.079874 3.735275 3.899408 2.742720 3.929259 17 H 3.948679 4.142104 4.991341 3.808056 4.334481 18 H 3.508955 3.817641 4.357424 4.146941 4.981587 19 H 2.190747 3.050039 2.406561 2.867730 3.949327 20 H 2.179256 2.381341 2.626806 3.854215 4.302760 11 12 13 14 15 11 H 0.000000 12 C 2.149822 0.000000 13 H 2.524775 1.090289 0.000000 14 H 2.443164 1.090955 1.767258 0.000000 15 H 3.067699 1.091910 1.766161 1.771661 0.000000 16 H 3.292514 3.243029 4.174777 3.700547 3.035589 17 H 2.573209 2.734689 3.771779 2.593460 2.975555 18 H 3.879755 4.588609 5.524471 4.823045 4.639984 19 H 4.327441 4.877397 5.476446 5.621475 4.773575 20 H 4.079288 5.332324 5.935502 5.893493 5.549988 16 17 18 19 20 16 H 0.000000 17 H 1.970149 0.000000 18 H 1.789076 2.403043 0.000000 19 H 2.439020 4.120000 2.678431 0.000000 20 H 3.119536 4.118276 2.429189 1.741665 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 -1.941322 0.104846 0.191954 2 6 0 -1.047135 1.311774 0.059159 3 6 0 0.308773 1.212608 -0.248201 4 6 0 1.033256 -0.077025 -0.348388 5 6 0 0.209888 -1.247571 0.213686 6 6 0 -1.249835 -1.194037 -0.243427 7 1 0 -1.286528 -1.270658 -1.333841 8 1 0 -1.801570 -2.048177 0.150183 9 1 0 0.265173 -1.222141 1.307601 10 1 0 0.674291 -2.182483 -0.101595 11 1 0 1.094235 -0.191357 -1.446280 12 6 0 2.464097 -0.001138 0.199633 13 1 0 2.953349 -0.967546 0.075467 14 1 0 3.052671 0.749868 -0.329286 15 1 0 2.464471 0.244347 1.263590 16 1 0 -0.314472 1.445166 1.039277 17 1 0 0.863158 2.138945 -0.379647 18 1 0 -1.503104 2.296699 0.008337 19 1 0 -2.304847 0.047279 1.221312 20 1 0 -2.823155 0.303318 -0.421611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993303 2.2298490 1.6191259 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 318.9593283844 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 -1.941322 0.104846 0.191954 2 C 2 1.9255 1.100 -1.047135 1.311774 0.059159 3 C 3 1.9255 1.100 0.308773 1.212608 -0.248201 4 C 4 1.9255 1.100 1.033256 -0.077025 -0.348388 5 C 5 1.9255 1.100 0.209888 -1.247571 0.213686 6 C 6 1.9255 1.100 -1.249835 -1.194037 -0.243427 7 H 7 1.4430 1.100 -1.286528 -1.270658 -1.333841 8 H 8 1.4430 1.100 -1.801570 -2.048177 0.150183 9 H 9 1.4430 1.100 0.265173 -1.222141 1.307601 10 H 10 1.4430 1.100 0.674291 -2.182483 -0.101595 11 H 11 1.4430 1.100 1.094235 -0.191357 -1.446280 12 C 12 1.9255 1.100 2.464097 -0.001138 0.199633 13 H 13 1.4430 1.100 2.953349 -0.967546 0.075467 14 H 14 1.4430 1.100 3.052671 0.749868 -0.329286 15 H 15 1.4430 1.100 2.464471 0.244347 1.263590 16 H 16 1.4430 1.100 -0.314472 1.445166 1.039277 17 H 17 1.4430 1.100 0.863158 2.138945 -0.379647 18 H 18 1.4430 1.100 -1.503104 2.296699 0.008337 19 H 19 1.4430 1.100 -2.304847 0.047279 1.221312 20 H 20 1.4430 1.100 -2.823155 0.303318 -0.421611 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.07D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.000123 -0.001560 0.001198 Ang= 0.23 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= 5738067. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 106. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1355 172. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 229. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1368 217. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.431622146 A.U. after 10 cycles NFock= 10 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 -0.000111050 0.001022621 -0.000030001 2 6 -0.000375532 -0.001828363 -0.000034536 3 6 0.000179784 0.000763078 0.001176279 4 6 -0.000867420 -0.000644795 -0.000971687 5 6 -0.000133052 -0.000051364 0.000283607 6 6 -0.000008048 0.000015537 0.000056022 7 1 -0.000040679 0.000025503 0.000058162 8 1 0.000066461 -0.000087444 0.000024017 9 1 -0.000043725 0.000004934 0.000105672 10 1 0.000010945 0.000091440 -0.000057903 11 1 0.000662246 -0.000235785 0.000121686 12 6 0.000267157 -0.000210658 0.000294785 13 1 0.000006918 0.000327827 0.000157032 14 1 -0.000211425 -0.000216886 0.000130019 15 1 0.000020867 0.000094178 -0.000454796 16 1 0.000242576 -0.000792660 -0.001126388 17 1 0.000161938 0.001515292 0.000207448 18 1 0.000094395 0.000320419 0.000027043 19 1 0.000156572 -0.000093867 0.000076298 20 1 -0.000078927 -0.000019006 -0.000042761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001828363 RMS 0.000490780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000966314 RMS 0.000250362 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 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00384 0.00101 0.00318 0.00387 0.00640 Eigenvalues --- 0.01709 0.02482 0.02763 0.03212 0.03711 Eigenvalues --- 0.03851 0.03916 0.03935 0.04151 0.04483 Eigenvalues --- 0.04589 0.04879 0.05095 0.05503 0.06037 Eigenvalues --- 0.07111 0.07189 0.08010 0.09044 0.10093 Eigenvalues --- 0.10374 0.11816 0.12292 0.12385 0.14957 Eigenvalues --- 0.15460 0.17368 0.18490 0.20138 0.20866 Eigenvalues --- 0.24430 0.24711 0.25693 0.27429 0.29880 Eigenvalues --- 0.30839 0.32477 0.32607 0.32738 0.32839 Eigenvalues --- 0.33487 0.33646 0.33813 0.33933 0.34226 Eigenvalues --- 0.34487 0.35115 0.35298 0.45393 Eigenvectors required to have negative eigenvalues: A10 D5 D2 D24 D8 1 0.38126 -0.30709 -0.29426 0.29332 -0.28085 D6 D3 D9 D19 D23 1 -0.26079 -0.24796 -0.23454 -0.19620 0.19268 RFO step: Lambda0=1.797140695D-04 Lambda=-4.70954543D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03738201 RMS(Int)= 0.00110113 Iteration 2 RMS(Cart)= 0.00119342 RMS(Int)= 0.00013380 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00013379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84959 -0.00003 0.00000 -0.00904 -0.00899 2.84060 R2 2.89986 -0.00012 0.00000 -0.00198 -0.00203 2.89783 R3 2.06581 -0.00000 0.00000 0.00083 0.00083 2.06664 R4 2.06446 0.00005 0.00000 0.00091 0.00091 2.06537 R5 2.63398 0.00072 0.00000 -0.00591 -0.00581 2.62816 R6 2.32614 0.00048 0.00000 0.03290 0.03290 2.35904 R7 2.05326 -0.00006 0.00000 -0.00145 -0.00145 2.05181 R8 2.80168 -0.00008 0.00000 0.01349 0.01356 2.81524 R9 2.05513 0.00010 0.00000 -0.00053 -0.00053 2.05461 R10 2.90554 -0.00036 0.00000 -0.00246 -0.00248 2.90305 R11 2.08911 -0.00007 0.00000 -0.00688 -0.00688 2.08223 R12 2.89899 0.00012 0.00000 0.00505 0.00505 2.90404 R13 2.89234 -0.00007 0.00000 0.00021 0.00008 2.89242 R14 2.07040 -0.00001 0.00000 0.00050 0.00050 2.07089 R15 2.06070 0.00006 0.00000 0.00030 0.00030 2.06099 R16 2.06683 0.00002 0.00000 0.00023 0.00023 2.06706 R17 2.06049 -0.00000 0.00000 -0.00021 -0.00021 2.06028 R18 2.06035 -0.00002 0.00000 0.00014 0.00014 2.06049 R19 2.06161 0.00005 0.00000 0.00029 0.00029 2.06189 R20 2.06341 -0.00010 0.00000 0.00020 0.00020 2.06361 A1 1.96630 0.00004 0.00000 -0.00513 -0.00499 1.96131 A2 1.89891 -0.00013 0.00000 -0.00146 -0.00150 1.89741 A3 1.85854 0.00008 0.00000 -0.00480 -0.00484 1.85370 A4 1.95242 -0.00005 0.00000 0.00720 0.00718 1.95960 A5 1.93710 0.00003 0.00000 0.00320 0.00310 1.94019 A6 1.84418 0.00004 0.00000 0.00076 0.00075 1.84493 A7 2.14043 -0.00000 0.00000 0.00689 0.00645 2.14688 A8 1.94934 -0.00066 0.00000 -0.00916 -0.00877 1.94057 A9 2.07236 0.00005 0.00000 0.00068 0.00001 2.07237 A10 1.16395 0.00077 0.00000 -0.06114 -0.06117 1.10278 A11 2.05151 -0.00014 0.00000 0.00406 0.00336 2.05487 A12 1.76073 0.00033 0.00000 0.01435 0.01442 1.77515 A13 2.15574 -0.00036 0.00000 -0.00349 -0.00321 2.15253 A14 2.05098 0.00045 0.00000 0.00570 0.00550 2.05648 A15 2.07562 -0.00009 0.00000 -0.00158 -0.00179 2.07383 A16 1.95610 0.00022 0.00000 -0.00330 -0.00357 1.95254 A17 1.75588 0.00008 0.00000 0.03162 0.03156 1.78743 A18 1.96992 -0.00018 0.00000 -0.01772 -0.01792 1.95199 A19 1.89004 0.00000 0.00000 0.01290 0.01283 1.90287 A20 1.98946 0.00000 0.00000 -0.01048 -0.01082 1.97864 A21 1.88435 -0.00013 0.00000 -0.00629 -0.00605 1.87829 A22 1.95510 0.00003 0.00000 0.00166 0.00169 1.95679 A23 1.89685 -0.00001 0.00000 -0.00046 -0.00046 1.89639 A24 1.89542 -0.00004 0.00000 0.00296 0.00295 1.89837 A25 1.92358 0.00001 0.00000 -0.00250 -0.00252 1.92105 A26 1.92816 -0.00004 0.00000 -0.00114 -0.00115 1.92701 A27 1.86198 0.00005 0.00000 -0.00054 -0.00054 1.86144 A28 1.95480 -0.00001 0.00000 -0.00271 -0.00274 1.95205 A29 1.90397 0.00005 0.00000 -0.00363 -0.00362 1.90035 A30 1.90988 -0.00003 0.00000 0.00236 0.00237 1.91224 A31 1.90424 -0.00001 0.00000 0.00029 0.00028 1.90452 A32 1.92557 -0.00002 0.00000 0.00242 0.00243 1.92800 A33 1.86298 0.00004 0.00000 0.00139 0.00138 1.86436 A34 1.91135 -0.00009 0.00000 -0.00153 -0.00153 1.90982 A35 1.94342 0.00013 0.00000 0.00080 0.00080 1.94422 A36 1.93856 -0.00035 0.00000 -0.00223 -0.00223 1.93632 A37 1.88901 0.00002 0.00000 0.00020 0.00020 1.88921 A38 1.88609 0.00017 0.00000 0.00169 0.00169 1.88777 A39 1.89385 0.00014 0.00000 0.00118 0.00118 1.89503 D1 -0.14509 0.00043 0.00000 -0.00418 -0.00419 -0.14928 D2 -1.46217 -0.00014 0.00000 0.07338 0.07327 -1.38890 D3 2.78368 -0.00008 0.00000 0.06098 0.06096 2.84464 D4 2.03034 0.00029 0.00000 0.00043 0.00046 2.03080 D5 0.71326 -0.00028 0.00000 0.07799 0.07792 0.79118 D6 -1.32408 -0.00022 0.00000 0.06559 0.06561 -1.25847 D7 -2.27252 0.00031 0.00000 -0.00178 -0.00178 -2.27429 D8 2.69359 -0.00026 0.00000 0.07577 0.07568 2.76927 D9 0.65625 -0.00020 0.00000 0.06337 0.06337 0.71962 D10 0.69785 -0.00013 0.00000 0.01452 0.01453 0.71238 D11 -1.41207 -0.00014 0.00000 0.01836 0.01837 -1.39370 D12 2.83884 -0.00019 0.00000 0.01743 0.01743 2.85627 D13 -1.44795 0.00006 0.00000 0.01483 0.01483 -1.43312 D14 2.72531 0.00004 0.00000 0.01868 0.01867 2.74398 D15 0.69304 -0.00001 0.00000 0.01774 0.01773 0.71077 D16 2.78020 0.00003 0.00000 0.00715 0.00715 2.78735 D17 0.67028 0.00001 0.00000 0.01099 0.01098 0.68127 D18 -1.36199 -0.00004 0.00000 0.01006 0.01005 -1.35194 D19 -0.10426 -0.00055 0.00000 -0.01571 -0.01564 -0.11990 D20 3.08204 -0.00060 0.00000 -0.03210 -0.03205 3.04999 D21 1.66984 -0.00092 0.00000 -0.06361 -0.06378 1.60606 D22 -1.42705 -0.00097 0.00000 -0.08000 -0.08020 -1.50725 D23 -3.03542 -0.00006 0.00000 -0.07973 -0.07978 -3.11521 D24 0.15088 -0.00011 0.00000 -0.09612 -0.09620 0.05468 D25 -0.21455 0.00026 0.00000 0.02260 0.02250 -0.19205 D26 1.79025 0.00040 0.00000 0.05299 0.05309 1.84333 D27 -2.48922 0.00022 0.00000 0.05603 0.05592 -2.43330 D28 2.88175 0.00033 0.00000 0.03938 0.03924 2.92099 D29 -1.39665 0.00046 0.00000 0.06977 0.06983 -1.32681 D30 0.60707 0.00028 0.00000 0.07281 0.07267 0.67974 D31 0.76925 0.00009 0.00000 -0.01074 -0.01072 0.75853 D32 -1.36034 0.00007 0.00000 -0.00835 -0.00832 -1.36866 D33 2.90363 0.00004 0.00000 -0.00906 -0.00902 2.89461 D34 -1.15188 -0.00012 0.00000 -0.05383 -0.05390 -1.20578 D35 3.00171 -0.00015 0.00000 -0.05144 -0.05149 2.95022 D36 0.98249 -0.00018 0.00000 -0.05214 -0.05219 0.93030 D37 3.03385 0.00005 0.00000 -0.04825 -0.04826 2.98558 D38 0.90425 0.00002 0.00000 -0.04586 -0.04586 0.85839 D39 -1.11496 -0.00001 0.00000 -0.04656 -0.04656 -1.16152 D40 -3.11569 0.00026 0.00000 0.02711 0.02722 -3.08847 D41 -1.02718 0.00031 0.00000 0.02687 0.02698 -1.00020 D42 1.08565 0.00033 0.00000 0.02739 0.02750 1.11315 D43 0.90981 0.00011 0.00000 0.05766 0.05756 0.96738 D44 2.99833 0.00015 0.00000 0.05742 0.05732 3.05565 D45 -1.17203 0.00017 0.00000 0.05794 0.05784 -1.11419 D46 -1.19083 0.00019 0.00000 0.05244 0.05243 -1.13840 D47 0.89768 0.00024 0.00000 0.05220 0.05219 0.94987 D48 3.01051 0.00026 0.00000 0.05272 0.05271 3.06322 D49 -1.03364 -0.00013 0.00000 -0.00986 -0.00987 -1.04351 D50 1.07612 -0.00009 0.00000 -0.01597 -0.01598 1.06015 D51 3.11749 -0.00006 0.00000 -0.01272 -0.01272 3.10477 D52 1.08060 -0.00011 0.00000 -0.01107 -0.01108 1.06952 D53 -3.09282 -0.00007 0.00000 -0.01718 -0.01719 -3.11001 D54 -1.05145 -0.00004 0.00000 -0.01393 -0.01393 -1.06539 D55 3.13394 -0.00007 0.00000 -0.01397 -0.01398 3.11996 D56 -1.03948 -0.00003 0.00000 -0.02008 -0.02009 -1.05957 D57 1.00189 -0.00000 0.00000 -0.01683 -0.01684 0.98505 Item Value Threshold Converged? Maximum Force 0.000966 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.208553 0.001800 NO RMS Displacement 0.037562 0.001200 NO Predicted change in Energy=-1.593490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001135 0.017785 -0.042986 2 6 0 0.001135 -0.116697 1.454165 3 6 0 1.160259 -0.045862 2.219434 4 6 0 2.527067 0.021332 1.630615 5 6 0 2.515177 -0.268354 0.121992 6 6 0 1.365091 0.445215 -0.592752 7 1 0 1.477124 1.525407 -0.461908 8 1 0 1.403968 0.251591 -1.664970 9 1 0 2.435973 -1.351236 -0.026397 10 1 0 3.473167 0.035873 -0.301300 11 1 0 2.802778 1.075913 1.791730 12 6 0 3.528530 -0.845533 2.409861 13 1 0 4.523356 -0.725513 1.979971 14 1 0 3.573165 -0.555033 3.460637 15 1 0 3.257980 -1.901930 2.352157 16 1 0 0.508792 -1.200557 1.809011 17 1 0 1.056133 -0.066859 3.301485 18 1 0 -0.949732 -0.136798 1.977950 19 1 0 -0.347606 -0.923283 -0.479283 20 1 0 -0.771061 0.755819 -0.281840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503180 0.000000 3 C 2.543901 1.390763 0.000000 4 C 3.031957 2.535847 1.489761 0.000000 5 C 2.537897 2.849226 2.506904 1.536230 0.000000 6 C 1.533465 2.523091 2.862081 2.544254 1.530600 7 H 2.152596 2.923420 3.123922 2.782674 2.153153 8 H 2.158660 3.439852 3.903392 3.489306 2.167571 9 H 2.795352 3.105574 2.893995 2.153586 1.095868 10 H 3.483939 3.893577 3.422035 2.151189 1.090631 11 H 3.513936 3.063572 2.034497 1.101869 2.162821 12 C 4.384098 3.726536 2.506880 1.536752 2.567949 13 H 5.011574 4.593214 3.439432 2.159861 2.773782 14 H 5.037769 4.120372 2.760789 2.185291 3.513983 15 H 4.477036 3.821059 2.804112 2.180320 2.862510 16 H 2.274703 1.248353 1.387868 2.366067 2.782196 17 H 3.508627 2.127932 1.087251 2.227830 3.504080 18 H 2.237837 1.085773 2.125710 3.497681 3.932871 19 H 1.093621 2.123775 3.213503 3.688864 2.997664 20 H 1.092946 2.090761 3.260224 3.882603 3.465742 6 7 8 9 10 6 C 0.000000 7 H 1.093839 0.000000 8 H 1.090254 1.753658 0.000000 9 H 2.166745 3.063354 2.513765 0.000000 10 H 2.167138 2.495735 2.487512 1.753686 0.000000 11 H 2.854905 2.652978 3.819026 3.054699 2.431436 12 C 3.919462 4.251668 4.724584 2.717494 2.851374 13 H 4.238413 4.506545 4.896010 2.962130 2.624272 14 H 4.722928 4.909988 5.623870 3.753206 3.809375 15 H 4.214809 4.778813 4.920603 2.576137 3.292753 16 H 3.034845 3.677719 3.870222 2.665606 3.843136 17 H 3.939893 4.108001 4.988795 3.824706 4.339661 18 H 3.507942 3.821709 4.354494 4.117677 4.978637 19 H 2.195221 3.053854 2.419545 2.852466 3.943345 20 H 2.180892 2.383071 2.626413 3.845777 4.304901 11 12 13 14 15 11 H 0.000000 12 C 2.144937 0.000000 13 H 2.498191 1.090362 0.000000 14 H 2.457383 1.091106 1.767569 0.000000 15 H 3.064121 1.092018 1.767387 1.772626 0.000000 16 H 3.231871 3.099336 4.046186 3.540474 2.888766 17 H 2.576054 2.741181 3.768535 2.568870 3.019410 18 H 3.947996 4.554523 5.504660 4.778062 4.578271 19 H 4.367975 4.835042 5.460158 5.570550 4.687756 20 H 4.144211 5.319404 5.944829 5.881902 5.498613 16 17 18 19 20 16 H 0.000000 17 H 1.952520 0.000000 18 H 1.813123 2.404190 0.000000 19 H 2.458981 4.122881 2.649360 0.000000 20 H 3.136413 4.105563 2.436254 1.742894 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 -1.934799 0.116268 0.211118 2 6 0 -1.035825 1.311516 0.060191 3 6 0 0.310521 1.209591 -0.273258 4 6 0 1.033926 -0.089174 -0.369593 5 6 0 0.203805 -1.250165 0.198739 6 6 0 -1.259729 -1.183103 -0.244326 7 1 0 -1.306851 -1.242879 -1.335514 8 1 0 -1.814758 -2.037966 0.142722 9 1 0 0.267166 -1.223896 1.292459 10 1 0 0.654289 -2.191588 -0.117904 11 1 0 1.138651 -0.221751 -1.458433 12 6 0 2.447684 -0.001725 0.226434 13 1 0 2.959509 -0.954360 0.087115 14 1 0 3.037187 0.777081 -0.259839 15 1 0 2.407540 0.209721 1.297032 16 1 0 -0.216248 1.381060 0.999256 17 1 0 0.861813 2.130690 -0.445795 18 1 0 -1.477910 2.303022 0.079685 19 1 0 -2.277692 0.063855 1.248269 20 1 0 -2.826194 0.327764 -0.384880 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3969334 2.2406635 1.6304130 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 319.4129183446 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 -1.934799 0.116268 0.211118 2 C 2 1.9255 1.100 -1.035825 1.311516 0.060191 3 C 3 1.9255 1.100 0.310521 1.209591 -0.273258 4 C 4 1.9255 1.100 1.033926 -0.089174 -0.369593 5 C 5 1.9255 1.100 0.203805 -1.250165 0.198739 6 C 6 1.9255 1.100 -1.259729 -1.183103 -0.244326 7 H 7 1.4430 1.100 -1.306851 -1.242879 -1.335514 8 H 8 1.4430 1.100 -1.814758 -2.037966 0.142722 9 H 9 1.4430 1.100 0.267166 -1.223896 1.292459 10 H 10 1.4430 1.100 0.654289 -2.191588 -0.117904 11 H 11 1.4430 1.100 1.138651 -0.221751 -1.458433 12 C 12 1.9255 1.100 2.447684 -0.001725 0.226434 13 H 13 1.4430 1.100 2.959509 -0.954360 0.087115 14 H 14 1.4430 1.100 3.037187 0.777081 -0.259839 15 H 15 1.4430 1.100 2.407540 0.209721 1.297032 16 H 16 1.4430 1.100 -0.216248 1.381060 0.999256 17 H 17 1.4430 1.100 0.861813 2.130690 -0.445795 18 H 18 1.4430 1.100 -1.477910 2.303022 0.079685 19 H 19 1.4430 1.100 -2.277692 0.063855 1.248269 20 H 20 1.4430 1.100 -2.826194 0.327764 -0.384880 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.08D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 -0.000936 -0.000197 0.002456 Ang= -0.30 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= 5871603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1376. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 1393 185. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1167 1138. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.431569346 A.U. after 10 cycles NFock= 10 Conv=0.24D-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 0.000783873 0.000481493 0.000165007 2 6 -0.001977484 0.001001930 -0.001096592 3 6 0.001606939 0.001124565 -0.000296909 4 6 0.000352868 -0.000664752 0.000515560 5 6 -0.000112215 0.000161743 -0.000269966 6 6 0.000047523 0.000436823 -0.000091195 7 1 0.000070781 0.000025212 -0.000226091 8 1 0.000010003 -0.000182425 0.000041353 9 1 0.000005285 0.000049180 -0.000121099 10 1 0.000036019 -0.000036705 0.000114939 11 1 -0.000230192 0.000291943 -0.000160123 12 6 0.000035118 0.000434412 -0.000142995 13 1 0.000041482 0.000059890 0.000110935 14 1 -0.000147562 -0.000123246 0.000012355 15 1 0.000191115 -0.000042750 -0.000075319 16 1 -0.000264280 -0.003489059 0.001688214 17 1 -0.000218930 -0.000385656 -0.000155895 18 1 -0.000048456 0.000899250 0.000229093 19 1 0.000141425 0.000139700 -0.000313413 20 1 -0.000323313 -0.000181548 0.000072142 ------------------------------------------------------------------- Cartesian Forces: Max 0.003489059 RMS 0.000696740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003407352 RMS 0.000439630 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 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00260 0.00098 0.00222 0.00388 0.00810 Eigenvalues --- 0.01688 0.02476 0.02755 0.03207 0.03714 Eigenvalues --- 0.03851 0.03916 0.03935 0.04154 0.04483 Eigenvalues --- 0.04589 0.04883 0.05095 0.05505 0.06037 Eigenvalues --- 0.07114 0.07194 0.08013 0.09073 0.10138 Eigenvalues --- 0.10505 0.11850 0.12299 0.12395 0.14964 Eigenvalues --- 0.15503 0.17530 0.18512 0.20407 0.20945 Eigenvalues --- 0.24437 0.24710 0.25711 0.27443 0.29889 Eigenvalues --- 0.30843 0.32477 0.32611 0.32739 0.32839 Eigenvalues --- 0.33487 0.33646 0.33813 0.33933 0.34225 Eigenvalues --- 0.34487 0.35117 0.35299 0.45480 Eigenvectors required to have negative eigenvalues: A10 D5 D2 D24 R6 1 0.35129 -0.29844 -0.27259 0.26930 -0.26397 D8 D6 D3 D19 D9 1 -0.25543 -0.25541 -0.22956 -0.21837 -0.21240 RFO step: Lambda0=4.474144320D-05 Lambda=-5.73733346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05864725 RMS(Int)= 0.00215743 Iteration 2 RMS(Cart)= 0.00254900 RMS(Int)= 0.00012522 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00012514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84060 0.00045 0.00000 0.00224 0.00224 2.84284 R2 2.89783 0.00019 0.00000 0.00262 0.00256 2.90039 R3 2.06664 -0.00004 0.00000 -0.00044 -0.00044 2.06620 R4 2.06537 0.00009 0.00000 0.00119 0.00119 2.06656 R5 2.62816 0.00121 0.00000 0.00983 0.00988 2.63804 R6 2.35904 0.00341 0.00000 0.01875 0.01875 2.37779 R7 2.05181 0.00014 0.00000 0.00134 0.00134 2.05316 R8 2.81524 0.00028 0.00000 -0.00810 -0.00804 2.80720 R9 2.05461 -0.00013 0.00000 0.00016 0.00016 2.05476 R10 2.90305 0.00019 0.00000 -0.00059 -0.00059 2.90246 R11 2.08223 0.00020 0.00000 0.00553 0.00553 2.08776 R12 2.90404 -0.00016 0.00000 -0.00587 -0.00587 2.89817 R13 2.89242 -0.00009 0.00000 -0.00070 -0.00074 2.89167 R14 2.07089 -0.00003 0.00000 -0.00007 -0.00007 2.07083 R15 2.06099 -0.00002 0.00000 -0.00014 -0.00014 2.06086 R16 2.06706 0.00000 0.00000 -0.00075 -0.00075 2.06630 R17 2.06028 -0.00001 0.00000 0.00018 0.00018 2.06046 R18 2.06049 0.00001 0.00000 -0.00030 -0.00030 2.06019 R19 2.06189 -0.00003 0.00000 0.00007 0.00007 2.06197 R20 2.06361 -0.00001 0.00000 0.00001 0.00001 2.06363 A1 1.96131 0.00055 0.00000 0.01491 0.01448 1.97580 A2 1.89741 -0.00003 0.00000 0.00016 0.00023 1.89765 A3 1.85370 -0.00025 0.00000 -0.00241 -0.00222 1.85147 A4 1.95960 -0.00019 0.00000 -0.00294 -0.00287 1.95673 A5 1.94019 -0.00012 0.00000 -0.00521 -0.00512 1.93507 A6 1.84493 0.00000 0.00000 -0.00564 -0.00573 1.83920 A7 2.14688 -0.00113 0.00000 -0.00984 -0.01044 2.13644 A8 1.94057 0.00019 0.00000 0.01183 0.01209 1.95266 A9 2.07237 0.00055 0.00000 0.00457 0.00448 2.07685 A10 1.10278 0.00082 0.00000 0.03889 0.03905 1.14183 A11 2.05487 0.00049 0.00000 0.00008 0.00002 2.05488 A12 1.77515 -0.00053 0.00000 -0.01679 -0.01688 1.75827 A13 2.15253 0.00056 0.00000 0.00197 0.00170 2.15422 A14 2.05648 -0.00054 0.00000 -0.00330 -0.00319 2.05329 A15 2.07383 -0.00002 0.00000 0.00161 0.00172 2.07555 A16 1.95254 -0.00002 0.00000 -0.00324 -0.00371 1.94882 A17 1.78743 -0.00017 0.00000 -0.01574 -0.01580 1.77163 A18 1.95199 0.00020 0.00000 0.01476 0.01481 1.96680 A19 1.90287 -0.00010 0.00000 -0.01375 -0.01384 1.88903 A20 1.97864 0.00006 0.00000 0.01127 0.01133 1.98997 A21 1.87829 -0.00001 0.00000 0.00313 0.00322 1.88151 A22 1.95679 -0.00014 0.00000 -0.00605 -0.00648 1.95031 A23 1.89639 0.00006 0.00000 0.00224 0.00235 1.89873 A24 1.89837 0.00003 0.00000 0.00071 0.00087 1.89924 A25 1.92105 0.00010 0.00000 0.00117 0.00128 1.92233 A26 1.92701 -0.00001 0.00000 0.00214 0.00228 1.92929 A27 1.86144 -0.00004 0.00000 0.00010 0.00003 1.86147 A28 1.95205 0.00022 0.00000 0.00337 0.00292 1.95498 A29 1.90035 -0.00003 0.00000 0.00704 0.00712 1.90748 A30 1.91224 -0.00006 0.00000 -0.00738 -0.00722 1.90502 A31 1.90452 -0.00010 0.00000 0.00200 0.00204 1.90656 A32 1.92800 -0.00006 0.00000 -0.00464 -0.00448 1.92352 A33 1.86436 0.00002 0.00000 -0.00032 -0.00037 1.86400 A34 1.90982 0.00004 0.00000 0.00309 0.00309 1.91291 A35 1.94422 -0.00006 0.00000 0.00021 0.00021 1.94443 A36 1.93632 0.00017 0.00000 -0.00269 -0.00269 1.93363 A37 1.88921 0.00000 0.00000 -0.00088 -0.00088 1.88833 A38 1.88777 -0.00010 0.00000 0.00237 0.00237 1.89014 A39 1.89503 -0.00006 0.00000 -0.00202 -0.00203 1.89300 D1 -0.14928 0.00026 0.00000 0.05391 0.05388 -0.09540 D2 -1.38890 -0.00063 0.00000 0.00226 0.00230 -1.38660 D3 2.84464 -0.00046 0.00000 0.01193 0.01195 2.85659 D4 2.03080 0.00038 0.00000 0.06068 0.06061 2.09141 D5 0.79118 -0.00050 0.00000 0.00903 0.00903 0.80021 D6 -1.25847 -0.00034 0.00000 0.01870 0.01868 -1.23978 D7 -2.27429 0.00025 0.00000 0.05305 0.05302 -2.22127 D8 2.76927 -0.00064 0.00000 0.00140 0.00145 2.77072 D9 0.71962 -0.00047 0.00000 0.01108 0.01110 0.73072 D10 0.71238 -0.00001 0.00000 -0.05094 -0.05104 0.66134 D11 -1.39370 -0.00000 0.00000 -0.06029 -0.06031 -1.45401 D12 2.85627 0.00002 0.00000 -0.05977 -0.05984 2.79644 D13 -1.43312 -0.00025 0.00000 -0.06017 -0.06019 -1.49331 D14 2.74398 -0.00024 0.00000 -0.06952 -0.06946 2.67452 D15 0.71077 -0.00022 0.00000 -0.06901 -0.06898 0.64179 D16 2.78735 -0.00004 0.00000 -0.04759 -0.04770 2.73965 D17 0.68127 -0.00003 0.00000 -0.05694 -0.05696 0.62430 D18 -1.35194 -0.00001 0.00000 -0.05642 -0.05649 -1.40843 D19 -0.11990 -0.00021 0.00000 -0.00360 -0.00342 -0.12331 D20 3.04999 -0.00034 0.00000 -0.01540 -0.01519 3.03479 D21 1.60606 0.00097 0.00000 0.03784 0.03771 1.64376 D22 -1.50725 0.00084 0.00000 0.02605 0.02593 -1.48132 D23 -3.11521 0.00049 0.00000 0.03761 0.03764 -3.07757 D24 0.05468 0.00036 0.00000 0.02581 0.02586 0.08054 D25 -0.19205 0.00009 0.00000 -0.04752 -0.04748 -0.23952 D26 1.84333 -0.00013 0.00000 -0.07381 -0.07375 1.76959 D27 -2.43330 -0.00015 0.00000 -0.07241 -0.07242 -2.50572 D28 2.92099 0.00021 0.00000 -0.03569 -0.03563 2.88536 D29 -1.32681 -0.00001 0.00000 -0.06198 -0.06190 -1.38872 D30 0.67974 -0.00002 0.00000 -0.06058 -0.06058 0.61916 D31 0.75853 -0.00003 0.00000 0.04610 0.04606 0.80459 D32 -1.36866 -0.00011 0.00000 0.04702 0.04705 -1.32161 D33 2.89461 -0.00011 0.00000 0.04531 0.04527 2.93988 D34 -1.20578 0.00024 0.00000 0.07476 0.07472 -1.13106 D35 2.95022 0.00016 0.00000 0.07568 0.07571 3.02592 D36 0.93030 0.00016 0.00000 0.07397 0.07393 1.00423 D37 2.98558 0.00028 0.00000 0.07309 0.07307 3.05865 D38 0.85839 0.00020 0.00000 0.07401 0.07406 0.93245 D39 -1.16152 0.00020 0.00000 0.07230 0.07228 -1.08924 D40 -3.08847 0.00021 0.00000 0.11490 0.11491 -2.97357 D41 -1.00020 0.00020 0.00000 0.11595 0.11596 -0.88423 D42 1.11315 0.00021 0.00000 0.11167 0.11168 1.22483 D43 0.96738 0.00001 0.00000 0.09728 0.09727 1.06464 D44 3.05565 0.00000 0.00000 0.09834 0.09832 -3.12921 D45 -1.11419 0.00001 0.00000 0.09406 0.09404 -1.02015 D46 -1.13840 0.00010 0.00000 0.10534 0.10535 -1.03306 D47 0.94987 0.00009 0.00000 0.10640 0.10640 1.05627 D48 3.06322 0.00010 0.00000 0.10212 0.10212 -3.11785 D49 -1.04351 0.00004 0.00000 0.00588 0.00596 -1.03755 D50 1.06015 0.00007 0.00000 0.01819 0.01818 1.07833 D51 3.10477 0.00000 0.00000 0.01629 0.01635 3.12112 D52 1.06952 0.00009 0.00000 0.00547 0.00548 1.07500 D53 -3.11001 0.00012 0.00000 0.01778 0.01770 -3.09230 D54 -1.06539 0.00005 0.00000 0.01589 0.01587 -1.04952 D55 3.11996 0.00010 0.00000 0.00760 0.00768 3.12764 D56 -1.05957 0.00013 0.00000 0.01991 0.01990 -1.03967 D57 0.98505 0.00006 0.00000 0.01802 0.01807 1.00312 Item Value Threshold Converged? Maximum Force 0.003407 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.280656 0.001800 NO RMS Displacement 0.058633 0.001200 NO Predicted change in Energy=-3.210942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004496 0.059184 -0.035507 2 6 0 -0.007391 -0.129054 1.457030 3 6 0 1.161462 -0.084761 2.219011 4 6 0 2.521480 -0.001896 1.627228 5 6 0 2.504756 -0.310057 0.122637 6 6 0 1.375182 0.431570 -0.595406 7 1 0 1.528431 1.509196 -0.491257 8 1 0 1.399171 0.211588 -1.663065 9 1 0 2.393356 -1.391498 -0.014939 10 1 0 3.471598 -0.038823 -0.302765 11 1 0 2.753750 1.070269 1.757928 12 6 0 3.560619 -0.806534 2.417682 13 1 0 4.559934 -0.576997 2.047239 14 1 0 3.527398 -0.563955 3.481002 15 1 0 3.390112 -1.878962 2.302160 16 1 0 0.444323 -1.255724 1.788425 17 1 0 1.060495 -0.128834 3.300749 18 1 0 -0.956309 -0.127711 1.986179 19 1 0 -0.409112 -0.842193 -0.503799 20 1 0 -0.734599 0.846473 -0.242960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504364 0.000000 3 C 2.542249 1.395992 0.000000 4 C 3.024727 2.537779 1.485504 0.000000 5 C 2.541200 2.850307 2.499997 1.535916 0.000000 6 C 1.534819 2.537380 2.869358 2.538108 1.530207 7 H 2.158729 2.972951 3.165583 2.785233 2.154009 8 H 2.154635 3.439396 3.900621 3.482985 2.164062 9 H 2.802605 3.086105 2.866296 2.155022 1.095834 10 H 3.487731 3.899793 3.420262 2.151502 1.090558 11 H 3.441893 3.025362 2.020414 1.104794 2.154409 12 C 4.413349 3.756664 2.513241 1.533646 2.574601 13 H 5.057329 4.627035 3.438228 2.159269 2.828269 14 H 5.022790 4.096381 2.723950 2.182719 3.519784 15 H 4.554608 3.914006 2.862333 2.175645 2.827656 16 H 2.292848 1.258274 1.439044 2.431595 2.813276 17 H 3.507159 2.130653 1.087334 2.225143 3.495588 18 H 2.242341 1.086484 2.130965 3.498527 3.935101 19 H 1.093385 2.124806 3.233280 3.719643 3.027576 20 H 1.093577 2.090562 3.244001 3.849595 3.458995 6 7 8 9 10 6 C 0.000000 7 H 1.093440 0.000000 8 H 1.090350 1.753176 0.000000 9 H 2.167301 3.064147 2.504917 0.000000 10 H 2.168379 2.491544 2.491601 1.753618 0.000000 11 H 2.801173 2.598634 3.778282 3.055035 2.447826 12 C 3.922720 4.237254 4.728734 2.760856 2.828098 13 H 4.259510 4.470590 4.937474 3.100008 2.645114 14 H 4.715952 4.906391 5.620698 3.767291 3.820441 15 H 4.218339 4.769554 4.904819 2.569064 3.190358 16 H 3.065307 3.743932 3.870081 2.658813 3.875348 17 H 3.948811 4.157093 4.986988 3.790069 4.336685 18 H 3.523241 3.871833 4.356650 4.101450 4.985332 19 H 2.194212 3.046844 2.392538 2.897334 3.968089 20 H 2.178885 2.371109 2.640597 3.852871 4.298770 11 12 13 14 15 11 H 0.000000 12 C 2.146789 0.000000 13 H 2.461602 1.090204 0.000000 14 H 2.497640 1.091145 1.766911 0.000000 15 H 3.065796 1.092025 1.768779 1.771372 0.000000 16 H 3.277900 3.210770 4.179224 3.584511 3.054508 17 H 2.585586 2.736733 3.744090 2.511460 3.080137 18 H 3.905355 4.587989 5.534846 4.746413 4.696605 19 H 4.333200 4.929005 5.591917 5.608223 4.835534 20 H 4.027681 5.316046 5.941663 5.832823 5.560474 16 17 18 19 20 16 H 0.000000 17 H 1.984106 0.000000 18 H 1.809224 2.407404 0.000000 19 H 2.480655 4.140437 2.647622 0.000000 20 H 3.152081 4.090411 2.442796 1.739418 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 -1.944907 0.105424 0.163294 2 6 0 -1.050977 1.311722 0.069251 3 6 0 0.307491 1.214216 -0.237096 4 6 0 1.030511 -0.078667 -0.348540 5 6 0 0.210392 -1.238926 0.234763 6 6 0 -1.244095 -1.199451 -0.238990 7 1 0 -1.271539 -1.303610 -1.327112 8 1 0 -1.797326 -2.044132 0.172489 9 1 0 0.252554 -1.186100 1.328510 10 1 0 0.680477 -2.180553 -0.051027 11 1 0 1.082170 -0.208537 -1.444457 12 6 0 2.467122 -0.000774 0.182640 13 1 0 3.002742 -0.914421 -0.076021 14 1 0 3.006137 0.843985 -0.249153 15 1 0 2.473302 0.104209 1.269589 16 1 0 -0.282754 1.404540 1.061455 17 1 0 0.858948 2.139549 -0.385250 18 1 0 -1.499969 2.301091 0.067536 19 1 0 -2.361017 0.054726 1.173132 20 1 0 -2.796943 0.307990 -0.491620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4115481 2.2288928 1.6186508 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 318.9849759694 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 -1.944907 0.105424 0.163294 2 C 2 1.9255 1.100 -1.050977 1.311722 0.069251 3 C 3 1.9255 1.100 0.307491 1.214216 -0.237096 4 C 4 1.9255 1.100 1.030511 -0.078667 -0.348540 5 C 5 1.9255 1.100 0.210392 -1.238926 0.234763 6 C 6 1.9255 1.100 -1.244095 -1.199451 -0.238990 7 H 7 1.4430 1.100 -1.271539 -1.303610 -1.327112 8 H 8 1.4430 1.100 -1.797326 -2.044132 0.172489 9 H 9 1.4430 1.100 0.252554 -1.186100 1.328510 10 H 10 1.4430 1.100 0.680477 -2.180553 -0.051027 11 H 11 1.4430 1.100 1.082170 -0.208537 -1.444457 12 C 12 1.9255 1.100 2.467122 -0.000774 0.182640 13 H 13 1.4430 1.100 3.002742 -0.914421 -0.076021 14 H 14 1.4430 1.100 3.006137 0.843985 -0.249153 15 H 15 1.4430 1.100 2.473302 0.104209 1.269589 16 H 16 1.4430 1.100 -0.282754 1.404540 1.061455 17 H 17 1.4430 1.100 0.858948 2.139549 -0.385250 18 H 18 1.4430 1.100 -1.499969 2.301091 0.067536 19 H 19 1.4430 1.100 -2.361017 0.054726 1.173132 20 H 20 1.4430 1.100 -2.796943 0.307990 -0.491620 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.02D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000363 0.000490 -0.003216 Ang= -0.38 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= 5779632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 409. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1381 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 409. Iteration 1 A^-1*A deviation from orthogonality is 5.34D-11 for 1363 1328. Error on total polarization charges = 0.00974 SCF Done: E(RB3LYP) = -274.431536219 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 -0.001410002 0.000004687 -0.000610585 2 6 0.003912389 -0.004182605 0.001731866 3 6 -0.002683565 -0.000044505 -0.000247739 4 6 -0.000454239 0.000059358 -0.000338048 5 6 0.000194013 0.000248668 -0.000081049 6 6 0.000008417 -0.000562532 -0.000572838 7 1 -0.000059094 -0.000079460 0.000245506 8 1 0.000136047 0.000246486 -0.000062886 9 1 0.000149105 0.000001527 0.000149158 10 1 -0.000039551 0.000203872 -0.000059645 11 1 -0.000102990 -0.000391222 0.000518009 12 6 0.000005919 -0.000338583 0.000007237 13 1 -0.000053310 -0.000283005 -0.000145374 14 1 0.000123485 0.000146817 0.000010737 15 1 0.000044619 0.000090955 0.000096862 16 1 -0.000194317 0.004434497 -0.000543715 17 1 -0.000058813 -0.000466316 -0.000027125 18 1 0.000204375 0.001206892 -0.000201112 19 1 0.000380358 -0.000052997 -0.000060732 20 1 -0.000102844 -0.000242534 0.000191474 ------------------------------------------------------------------- Cartesian Forces: Max 0.004434497 RMS 0.001076016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004172937 RMS 0.000581995 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 --- -0.00290 0.00141 0.00263 0.00390 0.00810 Eigenvalues --- 0.01701 0.02517 0.02755 0.03203 0.03713 Eigenvalues --- 0.03854 0.03916 0.03932 0.04153 0.04483 Eigenvalues --- 0.04589 0.04885 0.05098 0.05506 0.06036 Eigenvalues --- 0.07114 0.07195 0.08010 0.09048 0.10121 Eigenvalues --- 0.10420 0.11832 0.12298 0.12394 0.14959 Eigenvalues --- 0.15499 0.17493 0.18492 0.20524 0.20930 Eigenvalues --- 0.24424 0.24700 0.25708 0.27430 0.29879 Eigenvalues --- 0.30833 0.32476 0.32610 0.32738 0.32839 Eigenvalues --- 0.33487 0.33646 0.33813 0.33932 0.34223 Eigenvalues --- 0.34487 0.35117 0.35299 0.45538 Eigenvectors required to have negative eigenvalues: A10 D5 D2 D8 D24 1 -0.37284 0.29424 0.26742 0.25533 -0.25307 R6 D6 D19 D3 D9 1 0.24432 0.23292 0.22838 0.20610 0.19401 RFO step: Lambda0=7.727756912D-06 Lambda=-3.99253985D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03741901 RMS(Int)= 0.00065031 Iteration 2 RMS(Cart)= 0.00081737 RMS(Int)= 0.00011702 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00011702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84284 0.00044 0.00000 -0.00741 -0.00744 2.83539 R2 2.90039 0.00009 0.00000 0.00016 0.00010 2.90049 R3 2.06620 -0.00007 0.00000 0.00030 0.00030 2.06650 R4 2.06656 -0.00014 0.00000 -0.00064 -0.00064 2.06592 R5 2.63804 -0.00274 0.00000 -0.01014 -0.01012 2.62793 R6 2.37779 -0.00417 0.00000 0.00839 0.00839 2.38619 R7 2.05316 -0.00027 0.00000 -0.00075 -0.00075 2.05240 R8 2.80720 -0.00009 0.00000 0.00869 0.00874 2.81594 R9 2.05476 0.00000 0.00000 -0.00088 -0.00088 2.05389 R10 2.90246 0.00027 0.00000 0.00269 0.00271 2.90517 R11 2.08776 -0.00034 0.00000 -0.00385 -0.00385 2.08391 R12 2.89817 0.00027 0.00000 0.00081 0.00081 2.89899 R13 2.89167 0.00009 0.00000 0.00078 0.00078 2.89245 R14 2.07083 -0.00004 0.00000 -0.00065 -0.00065 2.07018 R15 2.06086 0.00004 0.00000 0.00037 0.00037 2.06123 R16 2.06630 -0.00006 0.00000 0.00028 0.00028 2.06658 R17 2.06046 0.00001 0.00000 -0.00016 -0.00016 2.06031 R18 2.06019 -0.00005 0.00000 0.00012 0.00012 2.06030 R19 2.06197 0.00003 0.00000 0.00025 0.00025 2.06222 R20 2.06363 -0.00011 0.00000 0.00011 0.00011 2.06374 A1 1.97580 -0.00080 0.00000 -0.00750 -0.00791 1.96788 A2 1.89765 0.00046 0.00000 0.00037 0.00047 1.89811 A3 1.85147 0.00001 0.00000 -0.00272 -0.00253 1.84895 A4 1.95673 0.00006 0.00000 0.00429 0.00442 1.96115 A5 1.93507 0.00039 0.00000 0.00357 0.00364 1.93870 A6 1.83920 -0.00007 0.00000 0.00228 0.00220 1.84140 A7 2.13644 0.00165 0.00000 0.01107 0.01042 2.14686 A8 1.95266 0.00084 0.00000 0.00922 0.00932 1.96198 A9 2.07685 -0.00083 0.00000 -0.00184 -0.00198 2.07487 A10 1.14183 -0.00157 0.00000 -0.05801 -0.05786 1.08398 A11 2.05488 -0.00078 0.00000 -0.00192 -0.00204 2.05285 A12 1.75827 0.00059 0.00000 0.00791 0.00787 1.76614 A13 2.15422 -0.00068 0.00000 -0.00010 -0.00040 2.15382 A14 2.05329 0.00025 0.00000 -0.00156 -0.00143 2.05186 A15 2.07555 0.00042 0.00000 0.00178 0.00191 2.07747 A16 1.94882 0.00015 0.00000 0.00432 0.00404 1.95286 A17 1.77163 -0.00026 0.00000 0.00502 0.00504 1.77667 A18 1.96680 0.00026 0.00000 -0.00487 -0.00482 1.96198 A19 1.88903 0.00020 0.00000 0.00836 0.00829 1.89732 A20 1.98997 -0.00039 0.00000 -0.00978 -0.00962 1.98036 A21 1.88151 0.00005 0.00000 -0.00071 -0.00072 1.88079 A22 1.95031 0.00030 0.00000 0.01037 0.00995 1.96026 A23 1.89873 -0.00022 0.00000 -0.00236 -0.00227 1.89647 A24 1.89924 -0.00002 0.00000 -0.00219 -0.00201 1.89722 A25 1.92233 -0.00006 0.00000 -0.00135 -0.00120 1.92113 A26 1.92929 -0.00009 0.00000 -0.00421 -0.00412 1.92517 A27 1.86147 0.00008 0.00000 -0.00080 -0.00088 1.86059 A28 1.95498 -0.00040 0.00000 0.00125 0.00095 1.95593 A29 1.90748 -0.00008 0.00000 -0.00663 -0.00657 1.90090 A30 1.90502 0.00035 0.00000 0.00513 0.00525 1.91026 A31 1.90656 0.00011 0.00000 -0.00039 -0.00037 1.90620 A32 1.92352 0.00011 0.00000 0.00048 0.00061 1.92414 A33 1.86400 -0.00007 0.00000 0.00002 -0.00002 1.86398 A34 1.91291 0.00003 0.00000 0.00057 0.00057 1.91348 A35 1.94443 0.00002 0.00000 0.00075 0.00075 1.94518 A36 1.93363 0.00008 0.00000 0.00035 0.00035 1.93398 A37 1.88833 0.00000 0.00000 -0.00002 -0.00002 1.88832 A38 1.89014 -0.00014 0.00000 -0.00234 -0.00234 1.88780 A39 1.89300 -0.00000 0.00000 0.00058 0.00058 1.89358 D1 -0.09540 -0.00046 0.00000 -0.06454 -0.06462 -0.16002 D2 -1.38660 0.00058 0.00000 -0.00211 -0.00205 -1.38865 D3 2.85659 -0.00030 0.00000 -0.01911 -0.01908 2.83751 D4 2.09141 -0.00061 0.00000 -0.06405 -0.06418 2.02723 D5 0.80021 0.00043 0.00000 -0.00163 -0.00162 0.79860 D6 -1.23978 -0.00045 0.00000 -0.01863 -0.01865 -1.25843 D7 -2.22127 -0.00048 0.00000 -0.06259 -0.06267 -2.28395 D8 2.77072 0.00056 0.00000 -0.00017 -0.00011 2.77061 D9 0.73072 -0.00032 0.00000 -0.01716 -0.01714 0.71358 D10 0.66134 0.00006 0.00000 0.03629 0.03614 0.69748 D11 -1.45401 0.00023 0.00000 0.04050 0.04046 -1.41355 D12 2.79644 0.00016 0.00000 0.04132 0.04125 2.83768 D13 -1.49331 0.00002 0.00000 0.03821 0.03817 -1.45514 D14 2.67452 0.00019 0.00000 0.04243 0.04250 2.71702 D15 0.64179 0.00012 0.00000 0.04324 0.04328 0.68506 D16 2.73965 -0.00019 0.00000 0.03026 0.03012 2.76978 D17 0.62430 -0.00001 0.00000 0.03447 0.03445 0.65875 D18 -1.40843 -0.00008 0.00000 0.03529 0.03523 -1.37320 D19 -0.12331 0.00025 0.00000 0.03912 0.03924 -0.08408 D20 3.03479 0.00052 0.00000 0.03118 0.03134 3.06613 D21 1.64376 -0.00014 0.00000 0.01445 0.01440 1.65817 D22 -1.48132 0.00013 0.00000 0.00651 0.00650 -1.47481 D23 -3.07757 0.00011 0.00000 -0.00575 -0.00574 -3.08331 D24 0.08054 0.00037 0.00000 -0.01369 -0.01364 0.06690 D25 -0.23952 0.00021 0.00000 0.01705 0.01719 -0.22233 D26 1.76959 0.00037 0.00000 0.03113 0.03119 1.80078 D27 -2.50572 0.00039 0.00000 0.03105 0.03112 -2.47460 D28 2.88536 -0.00007 0.00000 0.02506 0.02517 2.91053 D29 -1.38872 0.00009 0.00000 0.03914 0.03917 -1.34955 D30 0.61916 0.00012 0.00000 0.03906 0.03910 0.65826 D31 0.80459 -0.00027 0.00000 -0.04232 -0.04230 0.76229 D32 -1.32161 -0.00024 0.00000 -0.04574 -0.04570 -1.36732 D33 2.93988 -0.00020 0.00000 -0.04232 -0.04235 2.89753 D34 -1.13106 -0.00015 0.00000 -0.05506 -0.05502 -1.18609 D35 3.02592 -0.00012 0.00000 -0.05848 -0.05843 2.96750 D36 1.00423 -0.00008 0.00000 -0.05507 -0.05508 0.94916 D37 3.05865 -0.00012 0.00000 -0.05381 -0.05378 3.00487 D38 0.93245 -0.00008 0.00000 -0.05724 -0.05718 0.87527 D39 -1.08924 -0.00005 0.00000 -0.05382 -0.05383 -1.14306 D40 -2.97357 -0.00008 0.00000 0.00009 0.00005 -2.97351 D41 -0.88423 -0.00004 0.00000 0.00092 0.00088 -0.88335 D42 1.22483 0.00003 0.00000 0.00240 0.00237 1.22720 D43 1.06464 -0.00018 0.00000 0.00711 0.00714 1.07178 D44 -3.12921 -0.00014 0.00000 0.00794 0.00796 -3.12125 D45 -1.02015 -0.00008 0.00000 0.00942 0.00945 -1.01070 D46 -1.03306 -0.00023 0.00000 0.00322 0.00323 -1.02983 D47 1.05627 -0.00019 0.00000 0.00405 0.00406 1.06033 D48 -3.11785 -0.00012 0.00000 0.00554 0.00555 -3.11230 D49 -1.03755 0.00029 0.00000 0.01386 0.01395 -1.02360 D50 1.07833 -0.00001 0.00000 0.00605 0.00603 1.08436 D51 3.12112 0.00004 0.00000 0.00612 0.00615 3.12727 D52 1.07500 0.00016 0.00000 0.01688 0.01691 1.09191 D53 -3.09230 -0.00013 0.00000 0.00907 0.00900 -3.08330 D54 -1.04952 -0.00008 0.00000 0.00913 0.00912 -1.04040 D55 3.12764 0.00017 0.00000 0.01250 0.01261 3.14025 D56 -1.03967 -0.00012 0.00000 0.00469 0.00469 -1.03497 D57 1.00312 -0.00008 0.00000 0.00476 0.00481 1.00793 Item Value Threshold Converged? Maximum Force 0.004173 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.119490 0.001800 NO RMS Displacement 0.037455 0.001200 NO Predicted change in Energy=-2.080417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003865 0.030079 -0.038640 2 6 0 -0.003197 -0.100558 1.456087 3 6 0 1.158600 -0.061764 2.219368 4 6 0 2.525426 0.008635 1.630028 5 6 0 2.514343 -0.281625 0.120371 6 6 0 1.367221 0.431038 -0.600059 7 1 0 1.491586 1.512268 -0.493257 8 1 0 1.399771 0.214099 -1.668030 9 1 0 2.436499 -1.364250 -0.027826 10 1 0 3.473192 0.022552 -0.301330 11 1 0 2.783069 1.069711 1.784327 12 6 0 3.541854 -0.837559 2.407346 13 1 0 4.548525 -0.622515 2.048115 14 1 0 3.507814 -0.620086 3.476194 15 1 0 3.349736 -1.903054 2.264328 16 1 0 0.486198 -1.198317 1.843216 17 1 0 1.051343 -0.092825 3.300487 18 1 0 -0.952587 -0.095305 1.983545 19 1 0 -0.374784 -0.902484 -0.472898 20 1 0 -0.760581 0.783242 -0.273801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500425 0.000000 3 C 2.541331 1.390639 0.000000 4 C 3.030219 2.536950 1.490131 0.000000 5 C 2.542404 2.855684 2.508419 1.537348 0.000000 6 C 1.534874 2.527524 2.869764 2.548167 1.530620 7 H 2.154051 2.938626 3.153853 2.799657 2.154211 8 H 2.158465 3.439104 3.904629 3.490917 2.164807 9 H 2.810631 3.122665 2.894715 2.154345 1.095490 10 H 3.486974 3.897300 3.423209 2.151418 1.090755 11 H 3.488702 3.039827 2.026918 1.102755 2.160341 12 C 4.394061 3.743722 2.513382 1.534077 2.568092 13 H 5.050216 4.619644 3.440255 2.160109 2.823171 14 H 5.010854 4.083864 2.722157 2.183736 3.516118 15 H 4.504143 3.891582 2.862420 2.176322 2.814865 16 H 2.300109 1.262716 1.373086 2.379209 2.814585 17 H 3.504046 2.124600 1.086870 2.230168 3.505589 18 H 2.237192 1.086085 2.124582 3.497479 3.940271 19 H 1.093542 2.121826 3.210354 3.696438 3.014048 20 H 1.093240 2.085004 3.257788 3.875877 3.466185 6 7 8 9 10 6 C 0.000000 7 H 1.093587 0.000000 8 H 1.090268 1.753216 0.000000 9 H 2.166533 3.063306 2.501251 0.000000 10 H 2.165920 2.486534 2.490708 1.752928 0.000000 11 H 2.845668 2.655405 3.816327 3.054206 2.433676 12 C 3.922098 4.258965 4.722625 2.725670 2.842786 13 H 4.271240 4.512288 4.942094 3.052926 2.663145 14 H 4.722588 4.936461 5.621632 3.738937 3.831954 15 H 4.193216 4.766699 4.873206 2.525526 3.210265 16 H 3.066039 3.717147 3.893377 2.707768 3.874498 17 H 3.948224 4.142780 4.990167 3.822676 4.341860 18 H 3.511917 3.833122 4.354690 4.140258 4.982175 19 H 2.197506 3.052012 2.413326 2.883509 3.961318 20 H 2.181292 2.377372 2.633424 3.859216 4.301655 11 12 13 14 15 11 H 0.000000 12 C 2.145130 0.000000 13 H 2.459684 1.090265 0.000000 14 H 2.498616 1.091278 1.767058 0.000000 15 H 3.064122 1.092082 1.767378 1.771896 0.000000 16 H 3.228472 3.128166 4.108044 3.482977 2.978899 17 H 2.578586 2.748631 3.752238 2.518557 3.103735 18 H 3.918173 4.574992 5.526694 4.732714 4.675123 19 H 4.353923 4.862106 5.538308 5.545236 4.729227 20 H 4.107969 5.322264 5.962721 5.852434 5.527476 16 17 18 19 20 16 H 0.000000 17 H 1.914455 0.000000 18 H 1.818359 2.397932 0.000000 19 H 2.488613 4.114343 2.649435 0.000000 20 H 3.156389 4.101962 2.429881 1.740733 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 -1.937416 0.109974 0.200759 2 6 0 -1.047920 1.309321 0.053663 3 6 0 0.305636 1.215739 -0.251304 4 6 0 1.034244 -0.079479 -0.360997 5 6 0 0.210853 -1.249716 0.201151 6 6 0 -1.254478 -1.192871 -0.237451 7 1 0 -1.307436 -1.271807 -1.326899 8 1 0 -1.802680 -2.044019 0.167152 9 1 0 0.277034 -1.231521 1.294489 10 1 0 0.666974 -2.185935 -0.123185 11 1 0 1.118275 -0.198990 -1.454032 12 6 0 2.455214 -0.001587 0.211865 13 1 0 3.002870 -0.909471 -0.042096 14 1 0 3.002638 0.851109 -0.193257 15 1 0 2.430479 0.087922 1.299992 16 1 0 -0.220219 1.414023 1.001503 17 1 0 0.851140 2.142665 -0.407898 18 1 0 -1.496476 2.298450 0.055254 19 1 0 -2.298201 0.064198 1.232056 20 1 0 -2.821196 0.315087 -0.409188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3947747 2.2363383 1.6228085 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 319.1860131555 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 -1.937416 0.109974 0.200759 2 C 2 1.9255 1.100 -1.047920 1.309321 0.053663 3 C 3 1.9255 1.100 0.305636 1.215739 -0.251304 4 C 4 1.9255 1.100 1.034244 -0.079479 -0.360997 5 C 5 1.9255 1.100 0.210853 -1.249716 0.201151 6 C 6 1.9255 1.100 -1.254478 -1.192871 -0.237451 7 H 7 1.4430 1.100 -1.307436 -1.271807 -1.326899 8 H 8 1.4430 1.100 -1.802680 -2.044019 0.167152 9 H 9 1.4430 1.100 0.277034 -1.231521 1.294489 10 H 10 1.4430 1.100 0.666974 -2.185935 -0.123185 11 H 11 1.4430 1.100 1.118275 -0.198990 -1.454032 12 C 12 1.9255 1.100 2.455214 -0.001587 0.211865 13 H 13 1.4430 1.100 3.002870 -0.909471 -0.042096 14 H 14 1.4430 1.100 3.002638 0.851109 -0.193257 15 H 15 1.4430 1.100 2.430479 0.087922 1.299992 16 H 16 1.4430 1.100 -0.220219 1.414023 1.001503 17 H 17 1.4430 1.100 0.851140 2.142665 -0.407898 18 H 18 1.4430 1.100 -1.496476 2.298450 0.055254 19 H 19 1.4430 1.100 -2.298201 0.064198 1.232056 20 H 20 1.4430 1.100 -2.821196 0.315087 -0.409188 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.07D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 -0.001893 -0.000940 0.001057 Ang= -0.27 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 3.77D-15 for 1390. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1392 187. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-13 for 1167 1140. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.431643287 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 0.000500601 0.000710469 -0.000155545 2 6 -0.000991791 0.001172001 0.000180055 3 6 0.000154622 -0.000032928 0.000297059 4 6 -0.000041559 0.000140141 -0.000420471 5 6 0.000154991 0.000081210 0.000151000 6 6 -0.000112739 0.000197838 0.000178560 7 1 0.000037187 0.000009864 -0.000008040 8 1 -0.000076825 -0.000006015 -0.000004282 9 1 -0.000132733 -0.000074763 0.000026590 10 1 0.000011776 -0.000026057 0.000011682 11 1 -0.000021446 -0.000078169 0.000080588 12 6 0.000130786 -0.000097166 0.000093121 13 1 -0.000024778 -0.000143678 -0.000147680 14 1 0.000145704 0.000137542 -0.000040567 15 1 -0.000044944 0.000001228 0.000293940 16 1 0.000155929 -0.002688067 -0.000350807 17 1 0.000299144 0.000861323 0.000248317 18 1 -0.000076709 0.000175810 -0.000089237 19 1 0.000231607 -0.000134781 -0.000191962 20 1 -0.000298826 -0.000205801 -0.000152323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688067 RMS 0.000455450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002291484 RMS 0.000330903 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00154 0.00056 0.00261 0.00395 0.00837 Eigenvalues --- 0.01734 0.02635 0.02757 0.03204 0.03713 Eigenvalues --- 0.03864 0.03916 0.03936 0.04163 0.04483 Eigenvalues --- 0.04589 0.04897 0.05118 0.05514 0.06036 Eigenvalues --- 0.07119 0.07197 0.08013 0.09072 0.10177 Eigenvalues --- 0.10501 0.11872 0.12304 0.12398 0.14963 Eigenvalues --- 0.15521 0.17561 0.18505 0.20692 0.21258 Eigenvalues --- 0.24453 0.24711 0.25729 0.27443 0.29889 Eigenvalues --- 0.30863 0.32477 0.32613 0.32739 0.32839 Eigenvalues --- 0.33487 0.33646 0.33813 0.33933 0.34225 Eigenvalues --- 0.34487 0.35118 0.35299 0.45644 Eigenvectors required to have negative eigenvalues: D5 D2 A10 D8 D6 1 -0.30967 -0.28756 0.28669 -0.27070 -0.25650 D3 D9 D26 D25 D24 1 -0.23439 -0.21754 0.21678 0.21031 0.19699 RFO step: Lambda0=1.408083141D-04 Lambda=-2.60381325D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05895944 RMS(Int)= 0.00209353 Iteration 2 RMS(Cart)= 0.00246252 RMS(Int)= 0.00017509 Iteration 3 RMS(Cart)= 0.00000629 RMS(Int)= 0.00017503 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83539 0.00037 0.00000 0.00206 0.00210 2.83749 R2 2.90049 -0.00028 0.00000 0.00262 0.00258 2.90307 R3 2.06650 0.00011 0.00000 -0.00020 -0.00020 2.06629 R4 2.06592 0.00010 0.00000 0.00041 0.00041 2.06634 R5 2.62793 0.00097 0.00000 -0.00106 -0.00101 2.62692 R6 2.38619 0.00229 0.00000 -0.01145 -0.01145 2.37473 R7 2.05240 0.00003 0.00000 -0.00005 -0.00005 2.05236 R8 2.81594 0.00026 0.00000 -0.00073 -0.00073 2.81521 R9 2.05389 0.00019 0.00000 0.00024 0.00024 2.05412 R10 2.90517 -0.00023 0.00000 -0.00164 -0.00176 2.90341 R11 2.08391 -0.00007 0.00000 0.00128 0.00128 2.08519 R12 2.89899 0.00029 0.00000 -0.00381 -0.00381 2.89517 R13 2.89245 -0.00001 0.00000 -0.00033 -0.00025 2.89221 R14 2.07018 0.00008 0.00000 0.00107 0.00107 2.07125 R15 2.06123 -0.00000 0.00000 -0.00062 -0.00062 2.06061 R16 2.06658 0.00001 0.00000 -0.00074 -0.00074 2.06584 R17 2.06031 0.00000 0.00000 -0.00006 -0.00006 2.06025 R18 2.06030 0.00000 0.00000 0.00015 0.00015 2.06045 R19 2.06222 -0.00002 0.00000 -0.00014 -0.00014 2.06208 R20 2.06374 -0.00003 0.00000 0.00002 0.00002 2.06375 A1 1.96788 0.00026 0.00000 0.00730 0.00666 1.97454 A2 1.89811 -0.00002 0.00000 -0.00069 -0.00042 1.89769 A3 1.84895 -0.00002 0.00000 -0.00425 -0.00410 1.84484 A4 1.96115 -0.00021 0.00000 -0.00186 -0.00176 1.95939 A5 1.93870 -0.00000 0.00000 0.00014 0.00039 1.93910 A6 1.84140 -0.00001 0.00000 -0.00135 -0.00145 1.83995 A7 2.14686 -0.00054 0.00000 0.00412 0.00362 2.15049 A8 1.96198 -0.00083 0.00000 0.00350 0.00328 1.96526 A9 2.07487 0.00014 0.00000 -0.00608 -0.00588 2.06899 A10 1.08398 0.00119 0.00000 0.00902 0.00914 1.09312 A11 2.05285 0.00035 0.00000 -0.00049 -0.00035 2.05250 A12 1.76614 0.00008 0.00000 0.00610 0.00613 1.77227 A13 2.15382 0.00001 0.00000 -0.00669 -0.00731 2.14651 A14 2.05186 0.00038 0.00000 0.00008 0.00035 2.05222 A15 2.07747 -0.00038 0.00000 0.00652 0.00679 2.08426 A16 1.95286 0.00007 0.00000 -0.00966 -0.01024 1.94262 A17 1.77667 0.00012 0.00000 -0.00685 -0.00683 1.76984 A18 1.96198 -0.00014 0.00000 0.00933 0.00954 1.97152 A19 1.89732 -0.00012 0.00000 -0.00666 -0.00676 1.89056 A20 1.98036 0.00013 0.00000 0.00485 0.00522 1.98557 A21 1.88079 -0.00007 0.00000 0.00782 0.00774 1.88853 A22 1.96026 -0.00007 0.00000 -0.00496 -0.00554 1.95473 A23 1.89647 0.00007 0.00000 -0.00322 -0.00319 1.89327 A24 1.89722 -0.00003 0.00000 0.00249 0.00281 1.90003 A25 1.92113 0.00005 0.00000 -0.00120 -0.00103 1.92010 A26 1.92517 -0.00004 0.00000 0.00577 0.00590 1.93107 A27 1.86059 0.00002 0.00000 0.00137 0.00129 1.86188 A28 1.95593 0.00014 0.00000 -0.00235 -0.00286 1.95307 A29 1.90090 0.00007 0.00000 0.00357 0.00360 1.90450 A30 1.91026 -0.00019 0.00000 -0.00097 -0.00069 1.90957 A31 1.90620 -0.00009 0.00000 0.00094 0.00115 1.90734 A32 1.92414 0.00004 0.00000 -0.00143 -0.00133 1.92280 A33 1.86398 0.00002 0.00000 0.00044 0.00036 1.86434 A34 1.91348 -0.00006 0.00000 -0.00042 -0.00042 1.91306 A35 1.94518 -0.00002 0.00000 -0.00083 -0.00083 1.94434 A36 1.93398 0.00021 0.00000 0.00280 0.00280 1.93678 A37 1.88832 0.00001 0.00000 -0.00001 -0.00001 1.88830 A38 1.88780 -0.00005 0.00000 -0.00188 -0.00188 1.88592 A39 1.89358 -0.00009 0.00000 0.00025 0.00025 1.89383 D1 -0.16002 0.00036 0.00000 0.06286 0.06294 -0.09708 D2 -1.38865 -0.00051 0.00000 0.04919 0.04930 -1.33935 D3 2.83751 -0.00002 0.00000 0.04249 0.04261 2.88012 D4 2.02723 0.00025 0.00000 0.06513 0.06511 2.09234 D5 0.79860 -0.00062 0.00000 0.05146 0.05147 0.85007 D6 -1.25843 -0.00013 0.00000 0.04477 0.04478 -1.21365 D7 -2.28395 0.00022 0.00000 0.06119 0.06125 -2.22269 D8 2.77061 -0.00065 0.00000 0.04752 0.04761 2.81822 D9 0.71358 -0.00016 0.00000 0.04082 0.04092 0.75451 D10 0.69748 -0.00006 0.00000 -0.05264 -0.05261 0.64486 D11 -1.41355 -0.00009 0.00000 -0.05474 -0.05465 -1.46820 D12 2.83768 -0.00005 0.00000 -0.05674 -0.05673 2.78095 D13 -1.45514 -0.00007 0.00000 -0.05590 -0.05582 -1.51096 D14 2.71702 -0.00009 0.00000 -0.05800 -0.05786 2.65916 D15 0.68506 -0.00005 0.00000 -0.06000 -0.05994 0.62513 D16 2.76978 0.00009 0.00000 -0.05307 -0.05311 2.71667 D17 0.65875 0.00006 0.00000 -0.05517 -0.05514 0.60361 D18 -1.37320 0.00010 0.00000 -0.05717 -0.05722 -1.43042 D19 -0.08408 -0.00032 0.00000 -0.00963 -0.00951 -0.09359 D20 3.06613 -0.00048 0.00000 0.00326 0.00335 3.06948 D21 1.65817 -0.00048 0.00000 -0.00183 -0.00167 1.65649 D22 -1.47481 -0.00064 0.00000 0.01106 0.01119 -1.46362 D23 -3.08331 0.00007 0.00000 0.01094 0.01107 -3.07224 D24 0.06690 -0.00009 0.00000 0.02383 0.02393 0.09083 D25 -0.22233 0.00000 0.00000 -0.05353 -0.05332 -0.27565 D26 1.80078 -0.00004 0.00000 -0.06913 -0.06904 1.73174 D27 -2.47460 -0.00012 0.00000 -0.05988 -0.05980 -2.53441 D28 2.91053 0.00017 0.00000 -0.06663 -0.06644 2.84409 D29 -1.34955 0.00012 0.00000 -0.08223 -0.08216 -1.43171 D30 0.65826 0.00005 0.00000 -0.07298 -0.07292 0.58533 D31 0.76229 0.00019 0.00000 0.06281 0.06276 0.82505 D32 -1.36732 0.00012 0.00000 0.06981 0.06984 -1.29748 D33 2.89753 0.00008 0.00000 0.06858 0.06853 2.96607 D34 -1.18609 0.00007 0.00000 0.07985 0.07989 -1.10620 D35 2.96750 0.00000 0.00000 0.08685 0.08697 3.05446 D36 0.94916 -0.00004 0.00000 0.08562 0.08566 1.03482 D37 3.00487 0.00017 0.00000 0.07148 0.07149 3.07636 D38 0.87527 0.00009 0.00000 0.07848 0.07856 0.95383 D39 -1.14306 0.00005 0.00000 0.07725 0.07726 -1.06581 D40 -2.97351 -0.00011 0.00000 -0.11292 -0.11306 -3.08658 D41 -0.88335 -0.00015 0.00000 -0.11374 -0.11389 -0.99724 D42 1.22720 -0.00014 0.00000 -0.11207 -0.11222 1.11498 D43 1.07178 -0.00019 0.00000 -0.11185 -0.11174 0.96004 D44 -3.12125 -0.00023 0.00000 -0.11268 -0.11256 3.04938 D45 -1.01070 -0.00022 0.00000 -0.11101 -0.11089 -1.12159 D46 -1.02983 -0.00007 0.00000 -0.11193 -0.11190 -1.14173 D47 1.06033 -0.00011 0.00000 -0.11276 -0.11273 0.94761 D48 -3.11230 -0.00010 0.00000 -0.11109 -0.11106 3.05983 D49 -1.02360 -0.00020 0.00000 -0.00917 -0.00889 -1.03250 D50 1.08436 -0.00008 0.00000 -0.00555 -0.00545 1.07891 D51 3.12727 -0.00008 0.00000 -0.00529 -0.00510 3.12217 D52 1.09191 -0.00012 0.00000 -0.01747 -0.01737 1.07454 D53 -3.08330 -0.00000 0.00000 -0.01385 -0.01393 -3.09723 D54 -1.04040 -0.00000 0.00000 -0.01359 -0.01358 -1.05398 D55 3.14025 -0.00009 0.00000 -0.01304 -0.01285 3.12740 D56 -1.03497 0.00003 0.00000 -0.00942 -0.00940 -1.04437 D57 1.00793 0.00003 0.00000 -0.00916 -0.00905 0.99888 Item Value Threshold Converged? Maximum Force 0.002291 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.260032 0.001800 NO RMS Displacement 0.058956 0.001200 NO Predicted change in Energy=-7.544693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004411 0.070142 -0.040126 2 6 0 -0.006485 -0.131647 1.447786 3 6 0 1.148827 -0.111195 2.220592 4 6 0 2.514401 -0.002494 1.635165 5 6 0 2.502361 -0.309074 0.129694 6 6 0 1.379845 0.434608 -0.597830 7 1 0 1.534896 1.511887 -0.495304 8 1 0 1.410908 0.211538 -1.664550 9 1 0 2.383759 -1.390509 -0.003628 10 1 0 3.473341 -0.046481 -0.291349 11 1 0 2.724025 1.072604 1.768536 12 6 0 3.565298 -0.795813 2.418406 13 1 0 4.549435 -0.633783 1.977875 14 1 0 3.603845 -0.482483 3.462946 15 1 0 3.351687 -1.866295 2.385230 16 1 0 0.482224 -1.238980 1.785662 17 1 0 1.035251 -0.199007 3.298064 18 1 0 -0.959673 -0.146916 1.968099 19 1 0 -0.421072 -0.821790 -0.515994 20 1 0 -0.728300 0.866969 -0.231703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501534 0.000000 3 C 2.544343 1.390105 0.000000 4 C 3.025936 2.531138 1.489743 0.000000 5 C 2.540974 2.839570 2.498613 1.536417 0.000000 6 C 1.536240 2.535173 2.880065 2.542546 1.530489 7 H 2.157610 2.975342 3.187403 2.791358 2.154649 8 H 2.159137 3.437065 3.907322 3.485918 2.163705 9 H 2.799677 3.066693 2.847605 2.151579 1.096058 10 H 3.488764 3.891148 3.423069 2.152430 1.090428 11 H 3.423528 3.001464 2.021629 1.103434 2.154987 12 C 4.420076 3.760432 2.519358 1.532059 2.570010 13 H 5.030441 4.614059 3.449079 2.158086 2.776998 14 H 5.059290 4.149510 2.776403 2.181298 3.514812 15 H 4.571163 3.894242 2.821360 2.176557 2.869448 16 H 2.298720 1.256655 1.380370 2.383546 2.772708 17 H 3.506686 2.124448 1.086995 2.234219 3.493293 18 H 2.234414 1.086060 2.123864 3.492978 3.923227 19 H 1.093436 2.122407 3.233949 3.730380 3.037475 20 H 1.093458 2.083011 3.239469 3.841389 3.457001 6 7 8 9 10 6 C 0.000000 7 H 1.093198 0.000000 8 H 1.090237 1.753116 0.000000 9 H 2.166096 3.063693 2.504328 0.000000 10 H 2.169817 2.495532 2.491162 1.753962 0.000000 11 H 2.795271 2.594604 3.775154 3.053403 2.461087 12 C 3.922731 4.235294 4.725112 2.759700 2.812956 13 H 4.221612 4.450613 4.881821 3.031358 2.579200 14 H 4.719866 4.891402 5.619774 3.785532 3.781780 15 H 4.252171 4.796907 4.948205 2.621049 3.238919 16 H 3.047565 3.725345 3.856218 2.615407 3.831816 17 H 3.962096 4.191235 4.993716 3.760229 4.341824 18 H 3.520725 3.878512 4.352502 4.075876 4.976626 19 H 2.197394 3.045043 2.396476 2.907411 3.977188 20 H 2.182948 2.368007 2.656849 3.851381 4.300202 11 12 13 14 15 11 H 0.000000 12 C 2.149663 0.000000 13 H 2.507529 1.090342 0.000000 14 H 2.462399 1.091204 1.767051 0.000000 15 H 3.067801 1.092091 1.766246 1.772002 0.000000 16 H 3.220153 3.178382 4.116481 3.623546 2.997803 17 H 2.609293 2.744287 3.779076 2.589444 2.996496 18 H 3.885445 4.593387 5.530588 4.813821 4.660267 19 H 4.324285 4.950002 5.564231 5.669837 4.872556 20 H 3.995220 5.312523 5.915148 5.851404 5.564653 16 17 18 19 20 16 H 0.000000 17 H 1.916962 0.000000 18 H 1.817953 2.398175 0.000000 19 H 2.507511 4.129864 2.629878 0.000000 20 H 3.157554 4.087258 2.433233 1.739862 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 -1.948645 0.104219 0.153391 2 6 0 -1.052165 1.305502 0.064816 3 6 0 0.306123 1.222691 -0.219064 4 6 0 1.029996 -0.072839 -0.349239 5 6 0 0.211193 -1.231473 0.240428 6 6 0 -1.243767 -1.204736 -0.233674 7 1 0 -1.271431 -1.318472 -1.320587 8 1 0 -1.791403 -2.048940 0.185886 9 1 0 0.250796 -1.163689 1.333671 10 1 0 0.687049 -2.173977 -0.032120 11 1 0 1.063839 -0.194682 -1.445403 12 6 0 2.469986 -0.007621 0.169779 13 1 0 2.964612 -0.963982 -0.002163 14 1 0 3.042445 0.768610 -0.340596 15 1 0 2.489913 0.195705 1.242591 16 1 0 -0.253922 1.384780 1.032135 17 1 0 0.855075 2.154430 -0.328933 18 1 0 -1.504779 2.292700 0.075063 19 1 0 -2.380040 0.061304 1.157213 20 1 0 -2.788479 0.311762 -0.515380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4272808 2.2280989 1.6170068 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 319.2117673299 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 -1.948645 0.104219 0.153391 2 C 2 1.9255 1.100 -1.052165 1.305502 0.064816 3 C 3 1.9255 1.100 0.306123 1.222691 -0.219064 4 C 4 1.9255 1.100 1.029996 -0.072839 -0.349239 5 C 5 1.9255 1.100 0.211193 -1.231473 0.240428 6 C 6 1.9255 1.100 -1.243767 -1.204736 -0.233674 7 H 7 1.4430 1.100 -1.271431 -1.318472 -1.320587 8 H 8 1.4430 1.100 -1.791403 -2.048940 0.185886 9 H 9 1.4430 1.100 0.250796 -1.163689 1.333671 10 H 10 1.4430 1.100 0.687049 -2.173977 -0.032120 11 H 11 1.4430 1.100 1.063839 -0.194682 -1.445403 12 C 12 1.9255 1.100 2.469986 -0.007621 0.169779 13 H 13 1.4430 1.100 2.964612 -0.963982 -0.002163 14 H 14 1.4430 1.100 3.042445 0.768610 -0.340596 15 H 15 1.4430 1.100 2.489913 0.195705 1.242591 16 H 16 1.4430 1.100 -0.253922 1.384780 1.032135 17 H 17 1.4430 1.100 0.855075 2.154430 -0.328933 18 H 18 1.4430 1.100 -1.504779 2.292700 0.075063 19 H 19 1.4430 1.100 -2.380040 0.061304 1.157213 20 H 20 1.4430 1.100 -2.788479 0.311762 -0.515380 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.02D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.003593 0.000629 -0.000846 Ang= 0.43 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= 5796300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1327 211. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 6.10D-14 for 1348 1327. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.431427076 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 0.000716181 0.000160785 -0.000092341 2 6 -0.002015511 0.002587908 -0.000271083 3 6 0.001156165 -0.000234242 0.000761603 4 6 -0.000498435 0.001055544 -0.000524997 5 6 -0.000283038 -0.000439703 0.000139865 6 6 -0.000200039 -0.000350417 0.000010332 7 1 0.000162378 -0.000016823 0.000159565 8 1 -0.000184332 0.000138504 -0.000052651 9 1 0.000446775 -0.000052053 -0.000279462 10 1 -0.000134296 0.000421695 -0.000059555 11 1 0.001006080 -0.000280187 0.000025079 12 6 -0.000202562 -0.000578521 0.000349812 13 1 -0.000015629 0.000235597 0.000084022 14 1 -0.000189084 -0.000184882 0.000035254 15 1 0.000176235 0.000041148 -0.000061055 16 1 -0.000114705 -0.003270827 -0.000536576 17 1 0.000304341 0.001447444 0.000402588 18 1 -0.000044807 -0.000337022 0.000024281 19 1 0.000191577 -0.000190859 0.000109782 20 1 -0.000277295 -0.000153088 -0.000224463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003270827 RMS 0.000724513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002702496 RMS 0.000443428 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 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00103 0.00206 0.00251 0.00429 0.00863 Eigenvalues --- 0.01733 0.02690 0.02757 0.03210 0.03718 Eigenvalues --- 0.03875 0.03918 0.03937 0.04167 0.04483 Eigenvalues --- 0.04589 0.04897 0.05153 0.05520 0.06038 Eigenvalues --- 0.07121 0.07196 0.08013 0.09059 0.10175 Eigenvalues --- 0.10458 0.11879 0.12310 0.12395 0.14960 Eigenvalues --- 0.15536 0.17546 0.18497 0.20654 0.21473 Eigenvalues --- 0.24444 0.24701 0.25744 0.27428 0.29879 Eigenvalues --- 0.30846 0.32476 0.32611 0.32739 0.32839 Eigenvalues --- 0.33487 0.33646 0.33813 0.33932 0.34223 Eigenvalues --- 0.34487 0.35118 0.35299 0.45770 Eigenvectors required to have negative eigenvalues: A10 D5 D24 D6 D2 1 -0.32365 0.32203 -0.32176 0.29245 0.28923 D8 R6 D3 D9 D19 1 0.27461 0.27340 0.25966 0.24504 0.18476 RFO step: Lambda0=1.411485789D-04 Lambda=-4.95740106D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04414500 RMS(Int)= 0.00186253 Iteration 2 RMS(Cart)= 0.00192593 RMS(Int)= 0.00054521 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00054518 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83749 0.00021 0.00000 -0.01375 -0.01355 2.82394 R2 2.90307 -0.00007 0.00000 -0.00401 -0.00420 2.89887 R3 2.06629 0.00003 0.00000 0.00216 0.00216 2.06845 R4 2.06634 0.00012 0.00000 0.00285 0.00285 2.06918 R5 2.62692 0.00196 0.00000 -0.00949 -0.00913 2.61779 R6 2.37473 0.00270 0.00000 0.11847 0.11847 2.49320 R7 2.05236 0.00006 0.00000 -0.00136 -0.00136 2.05100 R8 2.81521 0.00024 0.00000 0.02484 0.02504 2.84025 R9 2.05412 0.00025 0.00000 0.00007 0.00007 2.05420 R10 2.90341 0.00009 0.00000 -0.00125 -0.00142 2.90199 R11 2.08519 -0.00008 0.00000 -0.00954 -0.00954 2.07565 R12 2.89517 0.00031 0.00000 0.00218 0.00218 2.89735 R13 2.89221 -0.00012 0.00000 -0.00027 -0.00063 2.89158 R14 2.07125 0.00003 0.00000 0.00004 0.00004 2.07129 R15 2.06061 0.00001 0.00000 0.00074 0.00074 2.06135 R16 2.06584 0.00004 0.00000 -0.00014 -0.00014 2.06570 R17 2.06025 0.00001 0.00000 0.00003 0.00003 2.06028 R18 2.06045 -0.00001 0.00000 0.00052 0.00052 2.06097 R19 2.06208 -0.00004 0.00000 0.00053 0.00053 2.06261 R20 2.06375 -0.00006 0.00000 0.00052 0.00052 2.06427 A1 1.97454 0.00044 0.00000 0.00742 0.00769 1.98223 A2 1.89769 -0.00018 0.00000 0.00322 0.00310 1.90080 A3 1.84484 -0.00011 0.00000 -0.01227 -0.01242 1.83242 A4 1.95939 -0.00007 0.00000 0.00271 0.00262 1.96201 A5 1.93910 -0.00014 0.00000 0.00778 0.00770 1.94680 A6 1.83995 0.00004 0.00000 -0.01098 -0.01094 1.82900 A7 2.15049 -0.00089 0.00000 -0.00247 -0.00410 2.14639 A8 1.96526 -0.00117 0.00000 0.00434 0.00405 1.96931 A9 2.06899 0.00042 0.00000 0.00943 0.00657 2.07556 A10 1.09312 0.00159 0.00000 -0.11755 -0.11765 0.97547 A11 2.05250 0.00044 0.00000 0.01222 0.00851 2.06101 A12 1.77227 -0.00015 0.00000 -0.00778 -0.00623 1.76604 A13 2.14651 0.00009 0.00000 0.00275 0.00270 2.14921 A14 2.05222 0.00039 0.00000 0.00717 0.00571 2.05793 A15 2.08426 -0.00048 0.00000 -0.00841 -0.00981 2.07445 A16 1.94262 0.00016 0.00000 -0.00081 -0.00095 1.94167 A17 1.76984 0.00028 0.00000 0.03366 0.03364 1.80348 A18 1.97152 -0.00046 0.00000 -0.01779 -0.01800 1.95351 A19 1.89056 -0.00006 0.00000 0.00551 0.00545 1.89600 A20 1.98557 0.00022 0.00000 -0.01132 -0.01171 1.97386 A21 1.88853 -0.00013 0.00000 -0.00309 -0.00288 1.88565 A22 1.95473 -0.00018 0.00000 0.00178 0.00169 1.95641 A23 1.89327 0.00027 0.00000 0.00879 0.00874 1.90202 A24 1.90003 -0.00000 0.00000 -0.00209 -0.00201 1.89802 A25 1.92010 -0.00003 0.00000 0.00028 0.00028 1.92039 A26 1.93107 0.00001 0.00000 -0.00690 -0.00690 1.92418 A27 1.86188 -0.00006 0.00000 -0.00175 -0.00177 1.86011 A28 1.95307 0.00033 0.00000 0.00034 0.00014 1.95320 A29 1.90450 -0.00004 0.00000 0.00070 0.00070 1.90520 A30 1.90957 -0.00019 0.00000 -0.00584 -0.00572 1.90385 A31 1.90734 -0.00020 0.00000 0.00165 0.00175 1.90910 A32 1.92280 0.00003 0.00000 0.00206 0.00207 1.92487 A33 1.86434 0.00006 0.00000 0.00114 0.00110 1.86545 A34 1.91306 -0.00015 0.00000 0.00100 0.00100 1.91406 A35 1.94434 0.00000 0.00000 -0.00089 -0.00089 1.94345 A36 1.93678 0.00016 0.00000 0.00486 0.00486 1.94164 A37 1.88830 0.00006 0.00000 -0.00156 -0.00156 1.88675 A38 1.88592 0.00002 0.00000 -0.00085 -0.00085 1.88507 A39 1.89383 -0.00009 0.00000 -0.00276 -0.00276 1.89108 D1 -0.09708 0.00027 0.00000 -0.06425 -0.06424 -0.16131 D2 -1.33935 -0.00083 0.00000 0.07669 0.07639 -1.26296 D3 2.88012 0.00004 0.00000 0.07650 0.07647 2.95659 D4 2.09234 0.00035 0.00000 -0.05290 -0.05277 2.03957 D5 0.85007 -0.00075 0.00000 0.08804 0.08785 0.93792 D6 -1.21365 0.00012 0.00000 0.08785 0.08794 -1.12571 D7 -2.22269 0.00026 0.00000 -0.07000 -0.06989 -2.29258 D8 2.81822 -0.00084 0.00000 0.07093 0.07073 2.88895 D9 0.75451 0.00003 0.00000 0.07074 0.07082 0.82532 D10 0.64486 0.00003 0.00000 0.02863 0.02873 0.67359 D11 -1.46820 0.00009 0.00000 0.02586 0.02596 -1.44224 D12 2.78095 0.00015 0.00000 0.02739 0.02745 2.80840 D13 -1.51096 -0.00001 0.00000 0.01646 0.01644 -1.49452 D14 2.65916 0.00006 0.00000 0.01369 0.01367 2.67283 D15 0.62513 0.00012 0.00000 0.01522 0.01517 0.64029 D16 2.71667 0.00008 0.00000 0.02337 0.02342 2.74010 D17 0.60361 0.00014 0.00000 0.02060 0.02065 0.62427 D18 -1.43042 0.00021 0.00000 0.02212 0.02215 -1.40827 D19 -0.09359 -0.00022 0.00000 0.06507 0.06487 -0.02872 D20 3.06948 -0.00051 0.00000 -0.01760 -0.01812 3.05136 D21 1.65649 -0.00042 0.00000 0.00437 0.00508 1.66157 D22 -1.46362 -0.00071 0.00000 -0.07830 -0.07791 -1.54153 D23 -3.07224 0.00001 0.00000 -0.07421 -0.07458 3.13637 D24 0.09083 -0.00028 0.00000 -0.15687 -0.15756 -0.06674 D25 -0.27565 0.00002 0.00000 -0.02365 -0.02370 -0.29935 D26 1.73174 0.00016 0.00000 0.00000 0.00027 1.73201 D27 -2.53441 -0.00003 0.00000 0.00787 0.00793 -2.52648 D28 2.84409 0.00033 0.00000 0.06066 0.06021 2.90430 D29 -1.43171 0.00047 0.00000 0.08431 0.08419 -1.34752 D30 0.58533 0.00028 0.00000 0.09217 0.09184 0.67718 D31 0.82505 0.00004 0.00000 -0.01346 -0.01338 0.81167 D32 -1.29748 0.00001 0.00000 -0.02094 -0.02084 -1.31832 D33 2.96607 -0.00007 0.00000 -0.02249 -0.02239 2.94367 D34 -1.10620 -0.00034 0.00000 -0.05591 -0.05597 -1.16216 D35 3.05446 -0.00037 0.00000 -0.06339 -0.06343 2.99103 D36 1.03482 -0.00045 0.00000 -0.06494 -0.06498 0.96984 D37 3.07636 -0.00027 0.00000 -0.04861 -0.04864 3.02772 D38 0.95383 -0.00030 0.00000 -0.05609 -0.05610 0.89773 D39 -1.06581 -0.00038 0.00000 -0.05764 -0.05765 -1.12346 D40 -3.08658 0.00016 0.00000 0.05791 0.05804 -3.02854 D41 -0.99724 0.00013 0.00000 0.05606 0.05619 -0.94105 D42 1.11498 0.00013 0.00000 0.05528 0.05541 1.17040 D43 0.96004 0.00014 0.00000 0.08494 0.08483 1.04486 D44 3.04938 0.00012 0.00000 0.08310 0.08298 3.13235 D45 -1.12159 0.00012 0.00000 0.08232 0.08220 -1.03939 D46 -1.14173 0.00018 0.00000 0.08738 0.08738 -1.05436 D47 0.94761 0.00016 0.00000 0.08554 0.08553 1.03313 D48 3.05983 0.00015 0.00000 0.08476 0.08475 -3.13861 D49 -1.03250 -0.00010 0.00000 0.00946 0.00957 -1.02293 D50 1.07891 -0.00007 0.00000 0.01168 0.01174 1.09065 D51 3.12217 -0.00010 0.00000 0.01523 0.01533 3.13749 D52 1.07454 0.00011 0.00000 0.02196 0.02200 1.09654 D53 -3.09723 0.00013 0.00000 0.02418 0.02417 -3.07307 D54 -1.05398 0.00010 0.00000 0.02774 0.02776 -1.02622 D55 3.12740 0.00002 0.00000 0.01578 0.01584 -3.13995 D56 -1.04437 0.00005 0.00000 0.01800 0.01800 -1.02637 D57 0.99888 0.00002 0.00000 0.02156 0.02159 1.02047 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.000443 0.000300 NO Maximum Displacement 0.216576 0.001800 NO RMS Displacement 0.044693 0.001200 NO Predicted change in Energy=-1.931765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001818 0.060551 -0.035803 2 6 0 -0.014971 -0.091134 1.450783 3 6 0 1.138153 -0.096614 2.218417 4 6 0 2.517074 0.013236 1.630622 5 6 0 2.506954 -0.294734 0.126186 6 6 0 1.374491 0.431918 -0.602435 7 1 0 1.519744 1.511670 -0.513245 8 1 0 1.397215 0.196233 -1.666668 9 1 0 2.410630 -1.377354 -0.015385 10 1 0 3.471492 -0.010214 -0.296425 11 1 0 2.768153 1.073402 1.770135 12 6 0 3.539528 -0.823239 2.408846 13 1 0 4.541589 -0.628249 2.025054 14 1 0 3.529262 -0.575310 3.471751 15 1 0 3.339428 -1.891893 2.303022 16 1 0 0.596831 -1.186422 1.859092 17 1 0 1.029536 -0.125981 3.299611 18 1 0 -0.968832 -0.180145 1.960874 19 1 0 -0.407997 -0.849353 -0.488787 20 1 0 -0.746302 0.834910 -0.248075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494362 0.000000 3 C 2.530957 1.385276 0.000000 4 C 3.020601 2.540569 1.502994 0.000000 5 C 2.538978 2.855892 2.508047 1.535668 0.000000 6 C 1.534018 2.533751 2.879654 2.543095 1.530158 7 H 2.156119 2.963400 3.192830 2.799310 2.155586 8 H 2.153004 3.434436 3.904710 3.487076 2.164924 9 H 2.808539 3.112483 2.872170 2.157409 1.096078 10 H 3.483793 3.900604 3.431671 2.150575 1.090818 11 H 3.458326 3.033795 2.055917 1.098388 2.154667 12 C 4.393009 3.753443 2.516118 1.533211 2.560481 13 H 5.036281 4.623908 3.450131 2.160033 2.802976 14 H 5.017547 4.108568 2.741787 2.181895 3.509507 15 H 4.521732 3.901415 2.841794 2.181262 2.825340 16 H 2.346049 1.319346 1.268789 2.275678 2.728854 17 H 3.496208 2.123765 1.087033 2.240017 3.504550 18 H 2.231540 1.085341 2.124310 3.506851 3.931959 19 H 1.094578 2.119269 3.207203 3.713758 3.030303 20 H 1.094965 2.068459 3.240755 3.854124 3.464079 6 7 8 9 10 6 C 0.000000 7 H 1.093123 0.000000 8 H 1.090255 1.753788 0.000000 9 H 2.166027 3.063984 2.495980 0.000000 10 H 2.164841 2.484444 2.494557 1.753135 0.000000 11 H 2.825400 2.639020 3.802699 3.053213 2.437125 12 C 3.915433 4.250875 4.715786 2.730998 2.825620 13 H 4.249490 4.489294 4.918910 3.043935 2.629893 14 H 4.717683 4.926849 5.616427 3.748964 3.810750 15 H 4.207464 4.777745 4.887831 2.549986 3.211741 16 H 3.046784 3.709373 3.870830 2.615336 3.780660 17 H 3.956793 4.178525 4.990285 3.802967 4.348336 18 H 3.526519 3.895705 4.347287 4.093858 4.984050 19 H 2.198144 3.048149 2.395713 2.906467 3.973864 20 H 2.187633 2.379766 2.648581 3.861926 4.301902 11 12 13 14 15 11 H 0.000000 12 C 2.144812 0.000000 13 H 2.470967 1.090616 0.000000 14 H 2.488581 1.091486 1.766505 0.000000 15 H 3.066480 1.092365 1.766141 1.770694 0.000000 16 H 3.135181 3.015560 3.987508 3.401952 2.866461 17 H 2.607797 2.753124 3.769786 2.545616 3.073636 18 H 3.946242 4.575977 5.528984 4.761487 4.648468 19 H 4.345992 4.896929 5.555780 5.591330 4.787931 20 H 4.059735 5.308204 5.938834 5.840058 5.535046 16 17 18 19 20 16 H 0.000000 17 H 1.840344 0.000000 18 H 1.863935 2.405957 0.000000 19 H 2.576011 4.116034 2.600618 0.000000 20 H 3.214022 4.082033 2.441170 1.734685 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 -1.936536 0.108373 0.176007 2 6 0 -1.058024 1.310073 0.044656 3 6 0 0.299086 1.226656 -0.220449 4 6 0 1.029007 -0.079039 -0.366632 5 6 0 0.213702 -1.241075 0.219223 6 6 0 -1.248767 -1.201611 -0.229117 7 1 0 -1.298257 -1.311731 -1.315552 8 1 0 -1.798294 -2.040059 0.199464 9 1 0 0.272238 -1.201736 1.313030 10 1 0 0.676118 -2.181492 -0.083552 11 1 0 1.096258 -0.211144 -1.454971 12 6 0 2.455022 -0.003425 0.191488 13 1 0 2.987463 -0.927819 -0.035326 14 1 0 3.011193 0.825415 -0.250146 15 1 0 2.449275 0.125510 1.276202 16 1 0 -0.118908 1.361322 0.969917 17 1 0 0.843441 2.153209 -0.384212 18 1 0 -1.500568 2.296598 0.138939 19 1 0 -2.337645 0.071780 1.193786 20 1 0 -2.803255 0.320435 -0.458640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4026997 2.2417393 1.6222338 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 319.4630812952 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 -1.936536 0.108373 0.176007 2 C 2 1.9255 1.100 -1.058024 1.310073 0.044656 3 C 3 1.9255 1.100 0.299086 1.226656 -0.220449 4 C 4 1.9255 1.100 1.029007 -0.079039 -0.366632 5 C 5 1.9255 1.100 0.213702 -1.241075 0.219223 6 C 6 1.9255 1.100 -1.248767 -1.201611 -0.229117 7 H 7 1.4430 1.100 -1.298257 -1.311731 -1.315552 8 H 8 1.4430 1.100 -1.798294 -2.040059 0.199464 9 H 9 1.4430 1.100 0.272238 -1.201736 1.313030 10 H 10 1.4430 1.100 0.676118 -2.181492 -0.083552 11 H 11 1.4430 1.100 1.096258 -0.211144 -1.454971 12 C 12 1.9255 1.100 2.455022 -0.003425 0.191488 13 H 13 1.4430 1.100 2.987463 -0.927819 -0.035326 14 H 14 1.4430 1.100 3.011193 0.825415 -0.250146 15 H 15 1.4430 1.100 2.449275 0.125510 1.276202 16 H 16 1.4430 1.100 -0.118908 1.361322 0.969917 17 H 17 1.4430 1.100 0.843441 2.153209 -0.384212 18 H 18 1.4430 1.100 -1.500568 2.296598 0.138939 19 H 19 1.4430 1.100 -2.337645 0.071780 1.193786 20 H 20 1.4430 1.100 -2.803255 0.320435 -0.458640 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.07D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.002042 -0.001316 0.000441 Ang= -0.28 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 4.88D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1112 333. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 405. Iteration 1 A^-1*A deviation from orthogonality is 3.45D-15 for 1374 221. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -274.431314607 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.000700007 0.000421555 0.001199630 2 6 -0.002793039 0.003360200 -0.005901833 3 6 0.005292597 0.002915243 0.003668961 4 6 -0.000040663 0.000162617 -0.000163026 5 6 0.000258345 0.000136503 -0.000291958 6 6 -0.000150491 0.000021130 -0.000107458 7 1 0.000018173 -0.000020119 0.000166385 8 1 0.000056852 0.000274054 -0.000057266 9 1 0.000007052 0.000100309 0.000206595 10 1 -0.000027130 -0.000007890 -0.000105368 11 1 0.000271077 0.000571196 0.000231012 12 6 -0.000023917 0.000120916 0.000384919 13 1 -0.000058764 0.000004363 -0.000057532 14 1 0.000117744 0.000067479 0.000021727 15 1 -0.000360742 0.000091181 -0.000027455 16 1 -0.000734019 -0.009523409 0.000283742 17 1 -0.000229040 0.000440129 -0.000049048 18 1 -0.000548996 0.001209648 0.000177473 19 1 -0.000053844 -0.000390892 0.000755051 20 1 -0.000301190 0.000045787 -0.000334552 ------------------------------------------------------------------- Cartesian Forces: Max 0.009523409 RMS 0.001832611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007668852 RMS 0.001200544 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 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00139 0.00256 0.00429 0.00597 0.00857 Eigenvalues --- 0.01750 0.02714 0.02768 0.03228 0.03734 Eigenvalues --- 0.03894 0.03921 0.03984 0.04180 0.04483 Eigenvalues --- 0.04589 0.04901 0.05142 0.05523 0.06044 Eigenvalues --- 0.07125 0.07196 0.08018 0.09106 0.10208 Eigenvalues --- 0.10702 0.11915 0.12319 0.12399 0.14967 Eigenvalues --- 0.15547 0.17597 0.18536 0.20716 0.21951 Eigenvalues --- 0.24480 0.24731 0.25793 0.27442 0.29887 Eigenvalues --- 0.30914 0.32477 0.32619 0.32743 0.32839 Eigenvalues --- 0.33488 0.33646 0.33814 0.33932 0.34228 Eigenvalues --- 0.34487 0.35119 0.35299 0.46037 Eigenvectors required to have negative eigenvalues: D6 D9 D5 D14 D13 1 0.27179 0.23200 0.22285 -0.21677 -0.21122 D3 D15 D17 D16 D18 1 0.21084 -0.20753 -0.19956 -0.19402 -0.19032 RFO step: Lambda0=4.882814997D-05 Lambda=-1.12297792D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02384073 RMS(Int)= 0.00103822 Iteration 2 RMS(Cart)= 0.00098261 RMS(Int)= 0.00028389 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00028388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82394 -0.00184 0.00000 0.01179 0.01198 2.83591 R2 2.89887 0.00045 0.00000 0.00094 0.00097 2.89984 R3 2.06845 0.00004 0.00000 -0.00149 -0.00149 2.06697 R4 2.06918 0.00030 0.00000 -0.00185 -0.00185 2.06733 R5 2.61779 0.00587 0.00000 0.01145 0.01159 2.62938 R6 2.49320 0.00767 0.00000 -0.07736 -0.07736 2.41585 R7 2.05100 0.00047 0.00000 0.00128 0.00128 2.05228 R8 2.84025 -0.00018 0.00000 -0.02135 -0.02138 2.81887 R9 2.05420 -0.00004 0.00000 0.00034 0.00034 2.05454 R10 2.90199 0.00055 0.00000 0.00150 0.00134 2.90333 R11 2.07565 0.00065 0.00000 0.00703 0.00703 2.08268 R12 2.89735 -0.00022 0.00000 0.00248 0.00248 2.89983 R13 2.89158 0.00020 0.00000 0.00075 0.00060 2.89218 R14 2.07129 -0.00014 0.00000 -0.00068 -0.00068 2.07060 R15 2.06135 0.00002 0.00000 -0.00016 -0.00016 2.06119 R16 2.06570 0.00000 0.00000 0.00055 0.00055 2.06625 R17 2.06028 -0.00001 0.00000 0.00005 0.00005 2.06033 R18 2.06097 -0.00002 0.00000 -0.00051 -0.00051 2.06046 R19 2.06261 0.00003 0.00000 -0.00044 -0.00044 2.06217 R20 2.06427 -0.00003 0.00000 -0.00063 -0.00063 2.06364 A1 1.98223 0.00017 0.00000 -0.00791 -0.00759 1.97465 A2 1.90080 -0.00105 0.00000 -0.00093 -0.00109 1.89971 A3 1.83242 0.00054 0.00000 0.01149 0.01136 1.84379 A4 1.96201 0.00097 0.00000 -0.00096 -0.00107 1.96094 A5 1.94680 -0.00071 0.00000 -0.00713 -0.00719 1.93960 A6 1.82900 0.00002 0.00000 0.00742 0.00745 1.83645 A7 2.14639 -0.00046 0.00000 -0.00038 -0.00136 2.14503 A8 1.96931 -0.00204 0.00000 -0.01262 -0.01280 1.95652 A9 2.07556 -0.00012 0.00000 0.00025 -0.00136 2.07419 A10 0.97547 0.00459 0.00000 0.10471 0.10483 1.08029 A11 2.06101 0.00054 0.00000 -0.00193 -0.00390 2.05711 A12 1.76604 -0.00062 0.00000 -0.00277 -0.00197 1.76407 A13 2.14921 -0.00035 0.00000 0.00215 0.00208 2.15129 A14 2.05793 -0.00005 0.00000 -0.00135 -0.00174 2.05619 A15 2.07445 0.00039 0.00000 0.00153 0.00114 2.07559 A16 1.94167 -0.00011 0.00000 0.00855 0.00837 1.95003 A17 1.80348 0.00018 0.00000 -0.01978 -0.01976 1.78372 A18 1.95351 -0.00029 0.00000 0.00626 0.00620 1.95971 A19 1.89600 0.00001 0.00000 -0.00027 -0.00020 1.89580 A20 1.97386 0.00033 0.00000 0.00657 0.00648 1.98034 A21 1.88565 -0.00013 0.00000 -0.00440 -0.00440 1.88124 A22 1.95641 -0.00004 0.00000 0.00125 0.00101 1.95742 A23 1.90202 0.00001 0.00000 -0.00356 -0.00348 1.89854 A24 1.89802 -0.00003 0.00000 -0.00082 -0.00075 1.89726 A25 1.92039 0.00008 0.00000 0.00164 0.00169 1.92207 A26 1.92418 -0.00004 0.00000 0.00047 0.00057 1.92474 A27 1.86011 0.00001 0.00000 0.00093 0.00089 1.86100 A28 1.95320 0.00100 0.00000 0.00322 0.00318 1.95638 A29 1.90520 -0.00022 0.00000 -0.00175 -0.00173 1.90347 A30 1.90385 -0.00037 0.00000 0.00311 0.00312 1.90697 A31 1.90910 -0.00064 0.00000 -0.00307 -0.00305 1.90604 A32 1.92487 0.00006 0.00000 -0.00056 -0.00056 1.92431 A33 1.86545 0.00012 0.00000 -0.00117 -0.00118 1.86427 A34 1.91406 -0.00005 0.00000 -0.00134 -0.00134 1.91272 A35 1.94345 0.00016 0.00000 0.00101 0.00101 1.94446 A36 1.94164 -0.00046 0.00000 -0.00505 -0.00506 1.93658 A37 1.88675 -0.00002 0.00000 0.00144 0.00144 1.88819 A38 1.88507 0.00024 0.00000 0.00220 0.00220 1.88726 A39 1.89108 0.00013 0.00000 0.00199 0.00199 1.89307 D1 -0.16131 0.00119 0.00000 0.02631 0.02625 -0.13507 D2 -1.26296 -0.00320 0.00000 -0.09287 -0.09295 -1.35592 D3 2.95659 -0.00051 0.00000 -0.07847 -0.07844 2.87815 D4 2.03957 0.00177 0.00000 0.01844 0.01843 2.05800 D5 0.93792 -0.00262 0.00000 -0.10074 -0.10077 0.83715 D6 -1.12571 0.00006 0.00000 -0.08634 -0.08626 -1.21197 D7 -2.29258 0.00160 0.00000 0.03196 0.03193 -2.26065 D8 2.88895 -0.00279 0.00000 -0.08722 -0.08727 2.80168 D9 0.82532 -0.00010 0.00000 -0.07282 -0.07276 0.75257 D10 0.67359 -0.00072 0.00000 -0.00030 -0.00030 0.67328 D11 -1.44224 -0.00041 0.00000 0.00265 0.00266 -1.43959 D12 2.80840 -0.00024 0.00000 0.00329 0.00329 2.81169 D13 -1.49452 -0.00022 0.00000 0.00802 0.00798 -1.48654 D14 2.67283 0.00009 0.00000 0.01098 0.01094 2.68378 D15 0.64029 0.00027 0.00000 0.01161 0.01158 0.65187 D16 2.74010 -0.00041 0.00000 0.00403 0.00407 2.74416 D17 0.62427 -0.00011 0.00000 0.00699 0.00703 0.63129 D18 -1.40827 0.00007 0.00000 0.00762 0.00766 -1.40061 D19 -0.02872 -0.00049 0.00000 -0.05397 -0.05405 -0.08277 D20 3.05136 -0.00080 0.00000 -0.00909 -0.00919 3.04217 D21 1.66157 -0.00031 0.00000 -0.01069 -0.01033 1.65125 D22 -1.54153 -0.00063 0.00000 0.03419 0.03453 -1.50700 D23 3.13637 0.00121 0.00000 0.04995 0.04965 -3.09717 D24 -0.06674 0.00090 0.00000 0.09484 0.09450 0.02776 D25 -0.29935 -0.00023 0.00000 0.04989 0.04992 -0.24943 D26 1.73201 -0.00017 0.00000 0.04257 0.04255 1.77456 D27 -2.52648 -0.00035 0.00000 0.02914 0.02912 -2.49736 D28 2.90430 0.00010 0.00000 0.00469 0.00469 2.90899 D29 -1.34752 0.00016 0.00000 -0.00263 -0.00268 -1.35020 D30 0.67718 -0.00002 0.00000 -0.01605 -0.01611 0.66107 D31 0.81167 0.00015 0.00000 -0.02325 -0.02333 0.78834 D32 -1.31832 0.00007 0.00000 -0.02368 -0.02371 -1.34203 D33 2.94367 0.00006 0.00000 -0.02241 -0.02247 2.92120 D34 -1.16216 -0.00001 0.00000 -0.00396 -0.00398 -1.16614 D35 2.99103 -0.00009 0.00000 -0.00438 -0.00436 2.98668 D36 0.96984 -0.00010 0.00000 -0.00311 -0.00312 0.96672 D37 3.02772 -0.00006 0.00000 -0.00240 -0.00241 3.02531 D38 0.89773 -0.00015 0.00000 -0.00283 -0.00279 0.89494 D39 -1.12346 -0.00015 0.00000 -0.00155 -0.00156 -1.12502 D40 -3.02854 -0.00013 0.00000 0.01616 0.01615 -3.01238 D41 -0.94105 -0.00008 0.00000 0.01772 0.01771 -0.92334 D42 1.17040 -0.00011 0.00000 0.01747 0.01746 1.18785 D43 1.04486 -0.00001 0.00000 -0.00605 -0.00603 1.03883 D44 3.13235 0.00003 0.00000 -0.00449 -0.00447 3.12788 D45 -1.03939 0.00000 0.00000 -0.00474 -0.00473 -1.04412 D46 -1.05436 -0.00014 0.00000 -0.00681 -0.00681 -1.06117 D47 1.03313 -0.00009 0.00000 -0.00525 -0.00525 1.02788 D48 -3.13861 -0.00013 0.00000 -0.00550 -0.00551 3.13907 D49 -1.02293 -0.00006 0.00000 -0.00031 -0.00031 -1.02323 D50 1.09065 -0.00012 0.00000 -0.00250 -0.00250 1.08815 D51 3.13749 -0.00032 0.00000 -0.00609 -0.00607 3.13142 D52 1.09654 -0.00002 0.00000 -0.00285 -0.00288 1.09366 D53 -3.07307 -0.00008 0.00000 -0.00504 -0.00507 -3.07814 D54 -1.02622 -0.00028 0.00000 -0.00862 -0.00865 -1.03487 D55 -3.13995 0.00002 0.00000 -0.00044 -0.00043 -3.14038 D56 -1.02637 -0.00004 0.00000 -0.00263 -0.00262 -1.02899 D57 1.02047 -0.00024 0.00000 -0.00621 -0.00619 1.01428 Item Value Threshold Converged? Maximum Force 0.007669 0.000450 NO RMS Force 0.001201 0.000300 NO Maximum Displacement 0.181635 0.001800 NO RMS Displacement 0.023559 0.001200 NO Predicted change in Energy=-5.681485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003814 0.048149 -0.037501 2 6 0 -0.007401 -0.110329 1.454803 3 6 0 1.153820 -0.080830 2.220778 4 6 0 2.520996 0.007820 1.630792 5 6 0 2.510660 -0.291195 0.123828 6 6 0 1.371692 0.430774 -0.599965 7 1 0 1.510067 1.510871 -0.501001 8 1 0 1.399479 0.205640 -1.666388 9 1 0 2.422666 -1.373813 -0.020353 10 1 0 3.472785 0.002632 -0.297700 11 1 0 2.769127 1.071660 1.776790 12 6 0 3.546845 -0.824273 2.411826 13 1 0 4.547531 -0.626191 2.026797 14 1 0 3.535373 -0.575707 3.474332 15 1 0 3.346604 -1.892391 2.304311 16 1 0 0.500714 -1.224684 1.821363 17 1 0 1.048777 -0.109054 3.302539 18 1 0 -0.959401 -0.133367 1.976914 19 1 0 -0.399119 -0.865448 -0.490774 20 1 0 -0.747240 0.821017 -0.253822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500699 0.000000 3 C 2.540979 1.391410 0.000000 4 C 3.026465 2.537267 1.491681 0.000000 5 C 2.542392 2.853916 2.506485 1.536378 0.000000 6 C 1.534531 2.533133 2.875030 2.544811 1.530478 7 H 2.155510 2.959082 3.173090 2.797441 2.153842 8 H 2.155761 3.438165 3.905441 3.488313 2.164819 9 H 2.812485 3.110900 2.881742 2.155193 1.095716 10 H 3.486620 3.898169 3.424513 2.150584 1.090736 11 H 3.468202 3.034779 2.033365 1.102107 2.157884 12 C 4.400852 3.749436 2.513121 1.534523 2.567642 13 H 5.042896 4.619599 3.442720 2.160008 2.807554 14 H 5.024739 4.104427 2.736438 2.183598 3.515232 15 H 4.524940 3.891884 2.845528 2.178545 2.831455 16 H 2.308685 1.278411 1.376402 2.374220 2.791578 17 H 3.505499 2.128295 1.087215 2.230655 3.503495 18 H 2.236954 1.086018 2.127894 3.500413 3.937024 19 H 1.093792 2.123421 3.221763 3.713585 3.028913 20 H 1.093984 2.081866 3.248230 3.859329 3.463169 6 7 8 9 10 6 C 0.000000 7 H 1.093412 0.000000 8 H 1.090282 1.753278 0.000000 9 H 2.167264 3.063537 2.500203 0.000000 10 H 2.165470 2.483621 2.492612 1.753361 0.000000 11 H 2.830640 2.639407 3.805443 3.054520 2.437512 12 C 3.921392 4.252754 4.722682 2.735190 2.833864 13 H 4.254762 4.492547 4.923595 3.043815 2.637002 14 H 4.721695 4.925336 5.621347 3.753386 3.816623 15 H 4.210961 4.777534 4.894842 2.554730 3.221412 16 H 3.059735 3.727657 3.875308 2.666094 3.850966 17 H 3.952875 4.159790 4.991218 3.811665 4.341659 18 H 3.520306 3.865469 4.353492 4.118999 4.983637 19 H 2.197246 3.048276 2.400886 2.905547 3.972717 20 H 2.182195 2.373274 2.642429 3.862653 4.298870 11 12 13 14 15 11 H 0.000000 12 C 2.145385 0.000000 13 H 2.471421 1.090347 0.000000 14 H 2.486483 1.091254 1.767023 0.000000 15 H 3.065511 1.092031 1.767061 1.771507 0.000000 16 H 3.228139 3.128560 4.095989 3.516053 2.962796 17 H 2.584878 2.746862 3.759817 2.535830 3.075184 18 H 3.923526 4.579602 5.529165 4.758247 4.662943 19 H 4.351094 4.898716 5.555606 5.593410 4.785139 20 H 4.068297 5.315244 5.943923 5.847284 5.537706 16 17 18 19 20 16 H 0.000000 17 H 1.933619 0.000000 18 H 1.829509 2.406377 0.000000 19 H 2.506936 4.130104 2.634263 0.000000 20 H 3.169964 4.091260 2.435579 1.738245 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 -1.940491 0.109000 0.180875 2 6 0 -1.050187 1.310718 0.057053 3 6 0 0.306437 1.219063 -0.238230 4 6 0 1.031376 -0.078946 -0.359660 5 6 0 0.211558 -1.244245 0.215176 6 6 0 -1.250877 -1.197660 -0.233686 7 1 0 -1.296529 -1.295903 -1.321718 8 1 0 -1.800561 -2.042215 0.182594 9 1 0 0.271503 -1.211984 1.308775 10 1 0 0.672539 -2.182816 -0.095123 11 1 0 1.103045 -0.204355 -1.452260 12 6 0 2.458915 -0.002520 0.198059 13 1 0 2.990360 -0.926950 -0.029651 14 1 0 3.014653 0.827087 -0.242104 15 1 0 2.448258 0.125064 1.282560 16 1 0 -0.216716 1.393388 1.022882 17 1 0 0.853607 2.144216 -0.401741 18 1 0 -1.498309 2.299630 0.083016 19 1 0 -2.335797 0.065637 1.199812 20 1 0 -2.806442 0.316741 -0.454557 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000219 2.2346653 1.6205783 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 319.1043964277 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 -1.940491 0.109000 0.180875 2 C 2 1.9255 1.100 -1.050187 1.310718 0.057053 3 C 3 1.9255 1.100 0.306437 1.219063 -0.238230 4 C 4 1.9255 1.100 1.031376 -0.078946 -0.359660 5 C 5 1.9255 1.100 0.211558 -1.244245 0.215176 6 C 6 1.9255 1.100 -1.250877 -1.197660 -0.233686 7 H 7 1.4430 1.100 -1.296529 -1.295903 -1.321718 8 H 8 1.4430 1.100 -1.800561 -2.042215 0.182594 9 H 9 1.4430 1.100 0.271503 -1.211984 1.308775 10 H 10 1.4430 1.100 0.672539 -2.182816 -0.095123 11 H 11 1.4430 1.100 1.103045 -0.204355 -1.452260 12 C 12 1.9255 1.100 2.458915 -0.002520 0.198059 13 H 13 1.4430 1.100 2.990360 -0.926950 -0.029651 14 H 14 1.4430 1.100 3.014653 0.827087 -0.242104 15 H 15 1.4430 1.100 2.448258 0.125064 1.282560 16 H 16 1.4430 1.100 -0.216716 1.393388 1.022882 17 H 17 1.4430 1.100 0.853607 2.144216 -0.401741 18 H 18 1.4430 1.100 -1.498309 2.299630 0.083016 19 H 19 1.4430 1.100 -2.335797 0.065637 1.199812 20 H 20 1.4430 1.100 -2.806442 0.316741 -0.454557 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.05D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000170 0.000888 0.000230 Ang= -0.11 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 3.33D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 1259 77. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1091 364. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.431652837 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000611266 0.000389109 0.000162923 2 6 0.000875952 -0.001570085 -0.000344094 3 6 -0.000669024 0.000381080 -0.000295261 4 6 0.000186172 -0.000551518 -0.000106200 5 6 0.000133744 0.000192799 -0.000104078 6 6 -0.000069417 0.000079104 -0.000013774 7 1 0.000007545 -0.000013998 0.000108803 8 1 0.000072747 0.000138445 -0.000029423 9 1 -0.000059863 -0.000034892 0.000104156 10 1 -0.000003150 -0.000054683 -0.000032006 11 1 -0.000130167 0.000025657 0.000190314 12 6 0.000000509 0.000070691 -0.000003498 13 1 -0.000021628 -0.000063665 -0.000051373 14 1 0.000059337 0.000084668 -0.000005624 15 1 -0.000052629 -0.000012011 0.000077737 16 1 0.000174260 0.001062148 0.000385252 17 1 -0.000177817 -0.000545935 -0.000168978 18 1 0.000025547 0.000807443 0.000050952 19 1 0.000343201 -0.000209115 0.000198868 20 1 -0.000084057 -0.000175243 -0.000124698 ------------------------------------------------------------------- Cartesian Forces: Max 0.001570085 RMS 0.000358870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000904341 RMS 0.000197482 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 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00143 0.00277 0.00436 0.00509 0.00890 Eigenvalues --- 0.01749 0.02735 0.02830 0.03244 0.03745 Eigenvalues --- 0.03901 0.03926 0.04062 0.04229 0.04484 Eigenvalues --- 0.04591 0.04907 0.05296 0.05544 0.06059 Eigenvalues --- 0.07126 0.07198 0.08021 0.09089 0.10219 Eigenvalues --- 0.10551 0.11912 0.12320 0.12401 0.14964 Eigenvalues --- 0.15555 0.17597 0.18514 0.20725 0.22522 Eigenvalues --- 0.24511 0.24722 0.25878 0.27441 0.29886 Eigenvalues --- 0.30932 0.32477 0.32622 0.32744 0.32840 Eigenvalues --- 0.33488 0.33646 0.33814 0.33933 0.34228 Eigenvalues --- 0.34487 0.35119 0.35299 0.46446 Eigenvectors required to have negative eigenvalues: D6 D9 D3 D5 D8 1 0.30379 0.26322 0.24991 0.24970 0.20914 D2 D25 D26 D13 D14 1 0.19582 -0.19320 -0.19289 -0.18756 -0.18628 RFO step: Lambda0=2.218457098D-04 Lambda=-4.81324813D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04028915 RMS(Int)= 0.00083393 Iteration 2 RMS(Cart)= 0.00108872 RMS(Int)= 0.00016379 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00016379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83591 -0.00031 0.00000 -0.00809 -0.00797 2.82794 R2 2.89984 0.00007 0.00000 0.00205 0.00208 2.90192 R3 2.06697 -0.00003 0.00000 0.00062 0.00062 2.06759 R4 2.06733 -0.00004 0.00000 0.00255 0.00255 2.06988 R5 2.62938 -0.00090 0.00000 0.00016 0.00023 2.62962 R6 2.41585 -0.00074 0.00000 0.05910 0.05910 2.47494 R7 2.05228 -0.00001 0.00000 0.00026 0.00026 2.05253 R8 2.81887 0.00001 0.00000 0.00766 0.00761 2.82648 R9 2.05454 -0.00013 0.00000 -0.00008 -0.00008 2.05446 R10 2.90333 -0.00002 0.00000 0.00004 -0.00011 2.90323 R11 2.08268 0.00002 0.00000 -0.00203 -0.00203 2.08065 R12 2.89983 -0.00004 0.00000 -0.00281 -0.00281 2.89702 R13 2.89218 0.00012 0.00000 -0.00036 -0.00038 2.89181 R14 2.07060 0.00002 0.00000 0.00014 0.00014 2.07075 R15 2.06119 -0.00001 0.00000 -0.00001 -0.00001 2.06118 R16 2.06625 0.00000 0.00000 -0.00072 -0.00072 2.06553 R17 2.06033 -0.00000 0.00000 -0.00013 -0.00013 2.06021 R18 2.06046 -0.00000 0.00000 0.00020 0.00020 2.06065 R19 2.06217 0.00000 0.00000 0.00022 0.00022 2.06239 R20 2.06364 0.00001 0.00000 0.00017 0.00017 2.06381 A1 1.97465 -0.00022 0.00000 0.01014 0.00974 1.98439 A2 1.89971 0.00002 0.00000 -0.00115 -0.00114 1.89857 A3 1.84379 0.00008 0.00000 -0.01036 -0.01024 1.83354 A4 1.96094 0.00003 0.00000 0.00860 0.00864 1.96958 A5 1.93960 0.00008 0.00000 -0.00214 -0.00198 1.93763 A6 1.83645 0.00002 0.00000 -0.00746 -0.00753 1.82892 A7 2.14503 0.00046 0.00000 0.00509 0.00449 2.14951 A8 1.95652 0.00064 0.00000 0.00517 0.00507 1.96158 A9 2.07419 -0.00019 0.00000 -0.00229 -0.00247 2.07172 A10 1.08029 -0.00080 0.00000 -0.03606 -0.03590 1.04439 A11 2.05711 -0.00028 0.00000 0.00256 0.00229 2.05940 A12 1.76407 0.00016 0.00000 -0.00947 -0.00929 1.75478 A13 2.15129 -0.00003 0.00000 -0.00663 -0.00735 2.14393 A14 2.05619 -0.00020 0.00000 0.00061 0.00068 2.05687 A15 2.07559 0.00023 0.00000 0.00548 0.00553 2.08112 A16 1.95003 -0.00012 0.00000 -0.00937 -0.00991 1.94013 A17 1.78372 -0.00009 0.00000 0.01056 0.01064 1.79436 A18 1.95971 0.00016 0.00000 -0.00066 -0.00049 1.95922 A19 1.89580 0.00004 0.00000 -0.00323 -0.00319 1.89261 A20 1.98034 0.00005 0.00000 -0.00135 -0.00109 1.97926 A21 1.88124 -0.00004 0.00000 0.00583 0.00571 1.88695 A22 1.95742 0.00009 0.00000 -0.00201 -0.00268 1.95474 A23 1.89854 -0.00008 0.00000 0.00078 0.00091 1.89945 A24 1.89726 -0.00000 0.00000 0.00110 0.00138 1.89864 A25 1.92207 -0.00005 0.00000 0.00189 0.00209 1.92416 A26 1.92474 0.00001 0.00000 -0.00157 -0.00138 1.92337 A27 1.86100 0.00003 0.00000 -0.00007 -0.00018 1.86083 A28 1.95638 -0.00016 0.00000 0.00415 0.00373 1.96011 A29 1.90347 0.00002 0.00000 -0.00039 -0.00035 1.90312 A30 1.90697 0.00011 0.00000 -0.00214 -0.00193 1.90504 A31 1.90604 0.00011 0.00000 -0.00161 -0.00149 1.90455 A32 1.92431 -0.00004 0.00000 -0.00014 -0.00001 1.92430 A33 1.86427 -0.00004 0.00000 -0.00008 -0.00014 1.86413 A34 1.91272 -0.00002 0.00000 0.00159 0.00159 1.91430 A35 1.94446 -0.00001 0.00000 -0.00023 -0.00023 1.94422 A36 1.93658 0.00002 0.00000 0.00072 0.00072 1.93730 A37 1.88819 0.00000 0.00000 -0.00070 -0.00070 1.88749 A38 1.88726 -0.00000 0.00000 -0.00064 -0.00064 1.88662 A39 1.89307 0.00001 0.00000 -0.00080 -0.00080 1.89227 D1 -0.13507 -0.00020 0.00000 0.03627 0.03628 -0.09879 D2 -1.35592 0.00034 0.00000 0.07600 0.07605 -1.27987 D3 2.87815 -0.00027 0.00000 0.08631 0.08633 2.96448 D4 2.05800 -0.00030 0.00000 0.05400 0.05395 2.11195 D5 0.83715 0.00023 0.00000 0.09373 0.09372 0.93087 D6 -1.21197 -0.00038 0.00000 0.10403 0.10400 -1.10797 D7 -2.26065 -0.00023 0.00000 0.03990 0.03993 -2.22072 D8 2.80168 0.00031 0.00000 0.07963 0.07970 2.88139 D9 0.75257 -0.00030 0.00000 0.08993 0.08998 0.84255 D10 0.67328 0.00009 0.00000 -0.05371 -0.05372 0.61956 D11 -1.43959 0.00005 0.00000 -0.05410 -0.05403 -1.49362 D12 2.81169 0.00002 0.00000 -0.05259 -0.05259 2.75911 D13 -1.48654 0.00022 0.00000 -0.06686 -0.06689 -1.55343 D14 2.68378 0.00017 0.00000 -0.06725 -0.06720 2.61658 D15 0.65187 0.00014 0.00000 -0.06574 -0.06576 0.58611 D16 2.74416 0.00011 0.00000 -0.06161 -0.06167 2.68249 D17 0.63129 0.00006 0.00000 -0.06201 -0.06198 0.56931 D18 -1.40061 0.00003 0.00000 -0.06050 -0.06053 -1.46115 D19 -0.08277 0.00001 0.00000 0.03105 0.03111 -0.05166 D20 3.04217 0.00020 0.00000 -0.00692 -0.00679 3.03538 D21 1.65125 0.00017 0.00000 0.01492 0.01502 1.66627 D22 -1.50700 0.00036 0.00000 -0.02305 -0.02288 -1.52988 D23 -3.09717 0.00008 0.00000 -0.01819 -0.01828 -3.11545 D24 0.02776 0.00027 0.00000 -0.05615 -0.05618 -0.02841 D25 -0.24943 0.00018 0.00000 -0.07383 -0.07365 -0.32308 D26 1.77456 0.00012 0.00000 -0.07586 -0.07589 1.69867 D27 -2.49736 0.00009 0.00000 -0.06349 -0.06348 -2.56084 D28 2.90899 -0.00001 0.00000 -0.03542 -0.03520 2.87379 D29 -1.35020 -0.00006 0.00000 -0.03745 -0.03744 -1.38764 D30 0.66107 -0.00010 0.00000 -0.02509 -0.02503 0.63603 D31 0.78834 -0.00017 0.00000 0.05242 0.05229 0.84063 D32 -1.34203 -0.00011 0.00000 0.05081 0.05078 -1.29125 D33 2.92120 -0.00010 0.00000 0.04988 0.04975 2.97095 D34 -1.16614 -0.00002 0.00000 0.04652 0.04654 -1.11960 D35 2.98668 0.00004 0.00000 0.04490 0.04503 3.03171 D36 0.96672 0.00005 0.00000 0.04397 0.04400 1.01072 D37 3.02531 -0.00002 0.00000 0.04225 0.04224 3.06755 D38 0.89494 0.00004 0.00000 0.04064 0.04073 0.93567 D39 -1.12502 0.00005 0.00000 0.03971 0.03970 -1.08531 D40 -3.01238 -0.00003 0.00000 -0.02591 -0.02606 -3.03845 D41 -0.92334 -0.00004 0.00000 -0.02589 -0.02604 -0.94938 D42 1.18785 -0.00003 0.00000 -0.02657 -0.02673 1.16113 D43 1.03883 -0.00005 0.00000 -0.01118 -0.01104 1.02779 D44 3.12788 -0.00006 0.00000 -0.01116 -0.01102 3.11686 D45 -1.04412 -0.00004 0.00000 -0.01184 -0.01170 -1.05582 D46 -1.06117 -0.00009 0.00000 -0.01030 -0.01029 -1.07146 D47 1.02788 -0.00010 0.00000 -0.01029 -0.01027 1.01761 D48 3.13907 -0.00009 0.00000 -0.01097 -0.01095 3.12811 D49 -1.02323 0.00003 0.00000 0.01074 0.01094 -1.01229 D50 1.08815 0.00002 0.00000 0.01184 0.01191 1.10006 D51 3.13142 0.00002 0.00000 0.01072 0.01085 -3.14092 D52 1.09366 -0.00005 0.00000 0.01170 0.01175 1.10541 D53 -3.07814 -0.00006 0.00000 0.01281 0.01271 -3.06542 D54 -1.03487 -0.00005 0.00000 0.01168 0.01165 -1.02322 D55 -3.14038 -0.00004 0.00000 0.01181 0.01196 -3.12842 D56 -1.02899 -0.00005 0.00000 0.01291 0.01293 -1.01606 D57 1.01428 -0.00005 0.00000 0.01178 0.01187 1.02614 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.157896 0.001800 NO RMS Displacement 0.040339 0.001200 NO Predicted change in Energy= 1.017814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006051 0.086453 -0.033729 2 6 0 -0.013163 -0.115424 1.449058 3 6 0 1.144186 -0.123699 2.221613 4 6 0 2.513198 0.004754 1.633016 5 6 0 2.503072 -0.314998 0.130371 6 6 0 1.379971 0.420059 -0.604534 7 1 0 1.547215 1.497506 -0.528055 8 1 0 1.398540 0.172747 -1.666164 9 1 0 2.396485 -1.397759 -0.000118 10 1 0 3.470943 -0.043572 -0.293002 11 1 0 2.733817 1.076001 1.759628 12 6 0 3.560114 -0.793578 2.418404 13 1 0 4.553912 -0.588164 2.019341 14 1 0 3.555924 -0.523381 3.475791 15 1 0 3.376617 -1.867000 2.335809 16 1 0 0.535295 -1.251629 1.800486 17 1 0 1.033381 -0.176395 3.301842 18 1 0 -0.968329 -0.189142 1.960871 19 1 0 -0.462974 -0.786070 -0.510202 20 1 0 -0.711992 0.904572 -0.212856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496483 0.000000 3 C 2.540429 1.391534 0.000000 4 C 3.021809 2.535899 1.495707 0.000000 5 C 2.546329 2.847842 2.501291 1.536322 0.000000 6 C 1.535633 2.538662 2.887624 2.542305 1.530278 7 H 2.155937 2.990870 3.217362 2.798510 2.152292 8 H 2.155265 3.432281 3.907351 3.486441 2.164584 9 H 2.824216 3.090453 2.850889 2.155874 1.095791 10 H 3.489071 3.896014 3.426880 2.151547 1.090730 11 H 3.420849 3.010290 2.044416 1.101033 2.154670 12 C 4.416440 3.764018 2.514790 1.533037 2.565438 13 H 5.046134 4.626758 3.447155 2.159934 2.801566 14 H 5.037489 4.124617 2.747579 2.182206 3.513368 15 H 4.568712 3.917264 2.834764 2.177814 2.834739 16 H 2.334066 1.309684 1.349193 2.349180 2.745670 17 H 3.503647 2.128799 1.087175 2.237778 3.498203 18 H 2.231672 1.086153 2.129551 3.502301 3.926473 19 H 1.094122 2.119150 3.237980 3.751851 3.070777 20 H 1.095334 2.071403 3.229455 3.823449 3.455689 6 7 8 9 10 6 C 0.000000 7 H 1.093029 0.000000 8 H 1.090214 1.752822 0.000000 9 H 2.168659 3.063093 2.497617 0.000000 10 H 2.164294 2.476065 2.495440 1.753301 0.000000 11 H 2.802217 2.611357 3.786144 3.054503 2.451548 12 C 3.919706 4.240572 4.721216 2.751057 2.814637 13 H 4.239710 4.458640 4.911039 3.064010 2.610811 14 H 4.719524 4.914232 5.619484 3.767065 3.800163 15 H 4.226446 4.782084 4.908069 2.576315 3.200693 16 H 3.048301 3.742170 3.845998 2.593753 3.802646 17 H 3.966819 4.211185 4.993629 3.775278 4.345371 18 H 3.530855 3.920140 4.346081 4.077769 4.980789 19 H 2.204561 3.042351 2.391822 2.968308 4.009262 20 H 2.182767 2.356892 2.664961 3.874095 4.289795 11 12 13 14 15 11 H 0.000000 12 C 2.147575 0.000000 13 H 2.479848 1.090450 0.000000 14 H 2.485779 1.091371 1.766755 0.000000 15 H 3.066991 1.092121 1.766805 1.771165 0.000000 16 H 3.202035 3.121083 4.078893 3.530041 2.956072 17 H 2.615033 2.746954 3.769417 2.552230 3.046657 18 H 3.917520 4.591456 5.536947 4.782840 4.672723 19 H 4.340381 4.976146 5.622002 5.666453 4.900066 20 H 3.974126 5.296992 5.911067 5.818958 5.558239 16 17 18 19 20 16 H 0.000000 17 H 1.912666 0.000000 18 H 1.848104 2.409400 0.000000 19 H 2.559798 4.140346 2.591893 0.000000 20 H 3.202885 4.070371 2.446836 1.734559 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 -1.947810 0.106352 0.140282 2 6 0 -1.058973 1.307326 0.056071 3 6 0 0.306042 1.227348 -0.202207 4 6 0 1.027369 -0.073765 -0.356909 5 6 0 0.215725 -1.232503 0.242129 6 6 0 -1.242973 -1.209580 -0.219851 7 1 0 -1.277563 -1.347648 -1.303573 8 1 0 -1.791804 -2.041720 0.221617 9 1 0 0.268330 -1.173273 1.335053 10 1 0 0.686090 -2.174632 -0.042199 11 1 0 1.065234 -0.203464 -1.449620 12 6 0 2.467155 -0.005066 0.165104 13 1 0 2.985048 -0.937406 -0.062073 14 1 0 3.020456 0.812981 -0.299383 15 1 0 2.484537 0.137529 1.247737 16 1 0 -0.198473 1.361234 1.041924 17 1 0 0.851282 2.157042 -0.344797 18 1 0 -1.507050 2.294038 0.129241 19 1 0 -2.413794 0.081709 1.129905 20 1 0 -2.771491 0.312946 -0.551546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4181359 2.2304427 1.6152644 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 319.0633450956 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 -1.947810 0.106352 0.140282 2 C 2 1.9255 1.100 -1.058973 1.307326 0.056071 3 C 3 1.9255 1.100 0.306042 1.227348 -0.202207 4 C 4 1.9255 1.100 1.027369 -0.073765 -0.356909 5 C 5 1.9255 1.100 0.215725 -1.232503 0.242129 6 C 6 1.9255 1.100 -1.242973 -1.209580 -0.219851 7 H 7 1.4430 1.100 -1.277563 -1.347648 -1.303573 8 H 8 1.4430 1.100 -1.791804 -2.041720 0.221617 9 H 9 1.4430 1.100 0.268330 -1.173273 1.335053 10 H 10 1.4430 1.100 0.686090 -2.174632 -0.042199 11 H 11 1.4430 1.100 1.065234 -0.203464 -1.449620 12 C 12 1.9255 1.100 2.467155 -0.005066 0.165104 13 H 13 1.4430 1.100 2.985048 -0.937406 -0.062073 14 H 14 1.4430 1.100 3.020456 0.812981 -0.299383 15 H 15 1.4430 1.100 2.484537 0.137529 1.247737 16 H 16 1.4430 1.100 -0.198473 1.361234 1.041924 17 H 17 1.4430 1.100 0.851282 2.157042 -0.344797 18 H 18 1.4430 1.100 -1.507050 2.294038 0.129241 19 H 19 1.4430 1.100 -2.413794 0.081709 1.129905 20 H 20 1.4430 1.100 -2.771491 0.312946 -0.551546 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.01D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001643 0.000109 -0.001062 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= 5796300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1359. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1337 233. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1359. Iteration 1 A^-1*A deviation from orthogonality is 4.47D-15 for 1342 1323. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -274.431390688 A.U. after 10 cycles NFock= 10 Conv=0.18D-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 -0.000992944 0.000565778 0.000466814 2 6 0.001320079 -0.002939762 -0.000367992 3 6 -0.001954020 0.000014399 -0.001066224 4 6 0.000349685 -0.000782294 -0.000236702 5 6 0.000148167 0.000315634 -0.000125189 6 6 -0.000209393 -0.000029502 -0.000207927 7 1 0.000044254 -0.000021171 0.000115007 8 1 0.000108794 0.000201919 -0.000069674 9 1 0.000037284 -0.000107270 0.000077899 10 1 -0.000055530 0.000049802 -0.000055702 11 1 0.000056323 -0.000093841 0.000335128 12 6 -0.000070199 -0.000082922 0.000037150 13 1 -0.000024284 -0.000009000 -0.000027487 14 1 -0.000002501 0.000043994 -0.000001759 15 1 0.000003564 -0.000019600 0.000057507 16 1 0.000791735 0.002880509 0.000985072 17 1 -0.000182307 -0.000841015 -0.000257574 18 1 0.000009917 0.001527394 0.000126028 19 1 0.000763347 -0.000360644 0.000332738 20 1 -0.000141971 -0.000312410 -0.000117112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002939762 RMS 0.000733320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002258113 RMS 0.000486669 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 --- 0.00034 0.00245 0.00474 0.00621 0.00900 Eigenvalues --- 0.01744 0.02731 0.02869 0.03277 0.03752 Eigenvalues --- 0.03901 0.03925 0.04104 0.04305 0.04484 Eigenvalues --- 0.04592 0.04911 0.05409 0.05592 0.06099 Eigenvalues --- 0.07127 0.07198 0.08027 0.09104 0.10233 Eigenvalues --- 0.10658 0.11915 0.12321 0.12398 0.14963 Eigenvalues --- 0.15558 0.17596 0.18524 0.20661 0.22852 Eigenvalues --- 0.24531 0.24707 0.25931 0.27426 0.29872 Eigenvalues --- 0.30920 0.32475 0.32621 0.32742 0.32840 Eigenvalues --- 0.33488 0.33646 0.33814 0.33932 0.34225 Eigenvalues --- 0.34487 0.35119 0.35299 0.46697 Eigenvectors required to have negative eigenvalues: D5 D6 D8 D2 D9 1 0.28955 0.27744 0.24593 0.23820 0.23381 R6 D3 D25 D24 D26 1 0.23019 0.22608 -0.19554 -0.18923 -0.18762 RFO step: Lambda0=6.840139769D-04 Lambda=-2.83858819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01701047 RMS(Int)= 0.00028528 Iteration 2 RMS(Cart)= 0.00028993 RMS(Int)= 0.00005376 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00005376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82794 -0.00054 0.00000 -0.01391 -0.01392 2.81402 R2 2.90192 0.00018 0.00000 0.00159 0.00159 2.90352 R3 2.06759 -0.00018 0.00000 0.00057 0.00057 2.06816 R4 2.06988 -0.00012 0.00000 0.00095 0.00095 2.07083 R5 2.62962 -0.00226 0.00000 -0.00538 -0.00539 2.62423 R6 2.47494 -0.00189 0.00000 0.05217 0.05217 2.52711 R7 2.05253 -0.00005 0.00000 0.00007 0.00007 2.05260 R8 2.82648 0.00018 0.00000 0.01105 0.01105 2.83753 R9 2.05446 -0.00019 0.00000 -0.00077 -0.00077 2.05370 R10 2.90323 -0.00003 0.00000 -0.00012 -0.00012 2.90311 R11 2.08065 -0.00004 0.00000 -0.00249 -0.00249 2.07816 R12 2.89702 0.00001 0.00000 -0.00152 -0.00152 2.89550 R13 2.89181 0.00023 0.00000 0.00131 0.00132 2.89313 R14 2.07075 0.00008 0.00000 0.00028 0.00028 2.07103 R15 2.06118 -0.00001 0.00000 0.00011 0.00011 2.06129 R16 2.06553 0.00001 0.00000 -0.00041 -0.00041 2.06512 R17 2.06021 0.00001 0.00000 0.00009 0.00009 2.06029 R18 2.06065 -0.00000 0.00000 0.00029 0.00029 2.06094 R19 2.06239 -0.00000 0.00000 0.00014 0.00014 2.06253 R20 2.06381 0.00002 0.00000 0.00031 0.00031 2.06412 A1 1.98439 -0.00020 0.00000 0.00538 0.00529 1.98968 A2 1.89857 0.00013 0.00000 -0.00135 -0.00135 1.89721 A3 1.83354 -0.00006 0.00000 -0.00675 -0.00671 1.82684 A4 1.96958 -0.00016 0.00000 0.00181 0.00182 1.97141 A5 1.93763 0.00022 0.00000 0.00214 0.00217 1.93980 A6 1.82892 0.00011 0.00000 -0.00244 -0.00247 1.82645 A7 2.14951 0.00079 0.00000 0.00540 0.00526 2.15477 A8 1.96158 0.00152 0.00000 0.02143 0.02125 1.98284 A9 2.07172 -0.00030 0.00000 -0.00223 -0.00240 2.06932 A10 1.04439 -0.00226 0.00000 -0.06060 -0.06040 0.98399 A11 2.05940 -0.00048 0.00000 -0.00095 -0.00112 2.05828 A12 1.75478 0.00047 0.00000 0.00781 0.00782 1.76260 A13 2.14393 0.00004 0.00000 -0.00157 -0.00176 2.14217 A14 2.05687 -0.00024 0.00000 -0.00135 -0.00139 2.05548 A15 2.08112 0.00021 0.00000 0.00169 0.00163 2.08275 A16 1.94013 -0.00019 0.00000 -0.00228 -0.00235 1.93778 A17 1.79436 -0.00015 0.00000 0.00518 0.00519 1.79955 A18 1.95922 0.00022 0.00000 -0.00209 -0.00208 1.95714 A19 1.89261 0.00008 0.00000 0.00245 0.00243 1.89505 A20 1.97926 0.00010 0.00000 -0.00309 -0.00305 1.97621 A21 1.88695 -0.00008 0.00000 0.00097 0.00097 1.88792 A22 1.95474 0.00022 0.00000 0.00763 0.00750 1.96224 A23 1.89945 -0.00015 0.00000 -0.00093 -0.00088 1.89856 A24 1.89864 0.00001 0.00000 -0.00061 -0.00057 1.89807 A25 1.92416 -0.00017 0.00000 -0.00259 -0.00257 1.92159 A26 1.92337 0.00003 0.00000 -0.00311 -0.00307 1.92029 A27 1.86083 0.00005 0.00000 -0.00076 -0.00079 1.86004 A28 1.96011 -0.00051 0.00000 0.00296 0.00286 1.96297 A29 1.90312 0.00005 0.00000 0.00064 0.00066 1.90378 A30 1.90504 0.00033 0.00000 -0.00157 -0.00155 1.90349 A31 1.90455 0.00034 0.00000 0.00392 0.00391 1.90847 A32 1.92430 -0.00008 0.00000 -0.00510 -0.00505 1.91925 A33 1.86413 -0.00011 0.00000 -0.00098 -0.00098 1.86314 A34 1.91430 -0.00006 0.00000 0.00019 0.00019 1.91449 A35 1.94422 -0.00002 0.00000 -0.00055 -0.00055 1.94368 A36 1.93730 0.00007 0.00000 0.00217 0.00217 1.93947 A37 1.88749 0.00003 0.00000 -0.00046 -0.00046 1.88703 A38 1.88662 -0.00001 0.00000 -0.00110 -0.00110 1.88552 A39 1.89227 -0.00001 0.00000 -0.00035 -0.00035 1.89192 D1 -0.09879 -0.00062 0.00000 -0.01810 -0.01814 -0.11693 D2 -1.27987 0.00115 0.00000 0.04261 0.04271 -1.23716 D3 2.96448 -0.00052 0.00000 0.01603 0.01601 2.98050 D4 2.11195 -0.00088 0.00000 -0.01274 -0.01282 2.09913 D5 0.93087 0.00089 0.00000 0.04796 0.04803 0.97890 D6 -1.10797 -0.00078 0.00000 0.02138 0.02134 -1.08663 D7 -2.22072 -0.00073 0.00000 -0.01930 -0.01934 -2.24007 D8 2.88139 0.00104 0.00000 0.04141 0.04151 2.92289 D9 0.84255 -0.00063 0.00000 0.01483 0.01481 0.85736 D10 0.61956 0.00032 0.00000 -0.01174 -0.01179 0.60778 D11 -1.49362 0.00019 0.00000 -0.01904 -0.01906 -1.51268 D12 2.75911 0.00011 0.00000 -0.01736 -0.01739 2.74171 D13 -1.55343 0.00044 0.00000 -0.01576 -0.01578 -1.56921 D14 2.61658 0.00032 0.00000 -0.02306 -0.02305 2.59352 D15 0.58611 0.00024 0.00000 -0.02138 -0.02138 0.56473 D16 2.68249 0.00026 0.00000 -0.01528 -0.01530 2.66719 D17 0.56931 0.00013 0.00000 -0.02258 -0.02258 0.54673 D18 -1.46115 0.00005 0.00000 -0.02090 -0.02091 -1.48206 D19 -0.05166 0.00014 0.00000 0.03756 0.03756 -0.01410 D20 3.03538 0.00048 0.00000 0.01125 0.01128 3.04666 D21 1.66627 0.00042 0.00000 0.02779 0.02790 1.69417 D22 -1.52988 0.00076 0.00000 0.00148 0.00161 -1.52827 D23 -3.11545 0.00003 0.00000 0.00372 0.00367 -3.11178 D24 -0.02841 0.00037 0.00000 -0.02259 -0.02262 -0.05103 D25 -0.32308 0.00042 0.00000 -0.02316 -0.02311 -0.34619 D26 1.69867 0.00034 0.00000 -0.01852 -0.01852 1.68016 D27 -2.56084 0.00026 0.00000 -0.01540 -0.01539 -2.57623 D28 2.87379 0.00009 0.00000 0.00359 0.00367 2.87746 D29 -1.38764 0.00001 0.00000 0.00823 0.00825 -1.37939 D30 0.63603 -0.00007 0.00000 0.01135 0.01138 0.64741 D31 0.84063 -0.00043 0.00000 -0.00579 -0.00582 0.83481 D32 -1.29125 -0.00026 0.00000 -0.00688 -0.00690 -1.29814 D33 2.97095 -0.00024 0.00000 -0.00514 -0.00517 2.96578 D34 -1.11960 -0.00019 0.00000 -0.01214 -0.01213 -1.13173 D35 3.03171 -0.00002 0.00000 -0.01323 -0.01321 3.01850 D36 1.01072 -0.00000 0.00000 -0.01149 -0.01149 0.99924 D37 3.06755 -0.00021 0.00000 -0.01310 -0.01309 3.05446 D38 0.93567 -0.00003 0.00000 -0.01419 -0.01417 0.92150 D39 -1.08531 -0.00002 0.00000 -0.01245 -0.01245 -1.09776 D40 -3.03845 0.00003 0.00000 -0.03181 -0.03181 -3.07026 D41 -0.94938 0.00002 0.00000 -0.03261 -0.03261 -0.98199 D42 1.16113 0.00003 0.00000 -0.03193 -0.03193 1.12919 D43 1.02779 0.00002 0.00000 -0.02431 -0.02431 1.00349 D44 3.11686 0.00001 0.00000 -0.02511 -0.02510 3.09176 D45 -1.05582 0.00003 0.00000 -0.02443 -0.02443 -1.08025 D46 -1.07146 -0.00008 0.00000 -0.02612 -0.02611 -1.09757 D47 1.01761 -0.00010 0.00000 -0.02691 -0.02691 0.99070 D48 3.12811 -0.00008 0.00000 -0.02623 -0.02623 3.10188 D49 -1.01229 0.00016 0.00000 0.02284 0.02283 -0.98946 D50 1.10006 0.00012 0.00000 0.02827 0.02825 1.12831 D51 -3.14092 0.00014 0.00000 0.02645 0.02645 -3.11447 D52 1.10541 -0.00000 0.00000 0.02502 0.02500 1.13040 D53 -3.06542 -0.00004 0.00000 0.03044 0.03042 -3.03500 D54 -1.02322 -0.00002 0.00000 0.02863 0.02861 -0.99460 D55 -3.12842 -0.00002 0.00000 0.02063 0.02063 -3.10778 D56 -1.01606 -0.00006 0.00000 0.02605 0.02606 -0.99001 D57 1.02614 -0.00004 0.00000 0.02424 0.02425 1.05039 Item Value Threshold Converged? Maximum Force 0.002258 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.084206 0.001800 NO RMS Displacement 0.017058 0.001200 NO Predicted change in Energy=-7.550132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006466 0.090351 -0.032397 2 6 0 -0.016225 -0.105629 1.443736 3 6 0 1.135142 -0.137668 2.219475 4 6 0 2.511387 0.005955 1.636387 5 6 0 2.507595 -0.303776 0.131678 6 6 0 1.379142 0.417334 -0.610265 7 1 0 1.542698 1.496534 -0.557182 8 1 0 1.396851 0.148435 -1.666697 9 1 0 2.416206 -1.387280 -0.005277 10 1 0 3.472997 -0.017507 -0.287682 11 1 0 2.730003 1.074964 1.773503 12 6 0 3.555840 -0.799225 2.416474 13 1 0 4.548053 -0.609866 2.005294 14 1 0 3.566619 -0.519758 3.471479 15 1 0 3.359531 -1.871400 2.345821 16 1 0 0.579855 -1.235978 1.837875 17 1 0 1.017393 -0.195567 3.298293 18 1 0 -0.973462 -0.188835 1.950271 19 1 0 -0.471400 -0.780373 -0.505091 20 1 0 -0.711601 0.910569 -0.208124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489118 0.000000 3 C 2.534993 1.388684 0.000000 4 C 3.021844 2.537398 1.501555 0.000000 5 C 2.550051 2.851390 2.504020 1.536261 0.000000 6 C 1.536475 2.537609 2.893958 2.549246 1.530976 7 H 2.157002 3.000140 3.247544 2.823460 2.155614 8 H 2.154903 3.425803 3.905468 3.488962 2.161574 9 H 2.837864 3.107891 2.855202 2.155278 1.095942 10 H 3.490482 3.896183 3.430137 2.151112 1.090786 11 H 3.423303 3.007377 2.052547 1.099716 2.155454 12 C 4.413427 3.766556 2.517190 1.532232 2.562144 13 H 5.038465 4.626255 3.452073 2.159476 2.787041 14 H 5.041459 4.137634 2.761446 2.181158 3.510335 15 H 4.564463 3.915026 2.823065 2.178786 2.843531 16 H 2.366610 1.337291 1.288506 2.305171 2.737936 17 H 3.496217 2.125050 1.086769 2.243783 3.501409 18 H 2.223510 1.086188 2.126335 3.504374 3.929154 19 H 1.094424 2.111963 3.227585 3.755164 3.083347 20 H 1.095835 2.060303 3.225290 3.822067 3.457358 6 7 8 9 10 6 C 0.000000 7 H 1.092813 0.000000 8 H 1.090261 1.752046 0.000000 9 H 2.167521 3.063331 2.481497 0.000000 10 H 2.162725 2.467996 2.497920 1.752952 0.000000 11 H 2.817740 2.649436 3.804042 3.053715 2.448268 12 C 3.921630 4.262145 4.715038 2.740338 2.816098 13 H 4.235362 4.476088 4.897818 3.031755 2.600841 14 H 4.724810 4.938805 5.617404 3.763492 3.793720 15 H 4.230685 4.803258 4.902260 2.579127 3.222598 16 H 3.060342 3.758988 3.855660 2.606202 3.791166 17 H 3.972825 4.243093 4.991338 3.780269 4.349818 18 H 3.529664 3.931774 4.337579 4.092711 4.980842 19 H 2.206823 3.040330 2.387965 2.992728 4.023369 20 H 2.185453 2.355220 2.674669 3.886443 4.287018 11 12 13 14 15 11 H 0.000000 12 C 2.146626 0.000000 13 H 2.489515 1.090602 0.000000 14 H 2.475113 1.091445 1.766644 0.000000 15 H 3.066744 1.092287 1.766356 1.771137 0.000000 16 H 3.157172 3.063008 4.020776 3.478849 2.896268 17 H 2.621501 2.754219 3.782731 2.575586 3.033353 18 H 3.917153 4.593963 5.537818 4.799574 4.665009 19 H 4.345486 4.975395 5.614803 5.673325 4.898374 20 H 3.974735 5.293672 5.905498 5.821381 5.553027 16 17 18 19 20 16 H 0.000000 17 H 1.845729 0.000000 18 H 1.876682 2.404311 0.000000 19 H 2.608103 4.126043 2.575030 0.000000 20 H 3.234446 4.062994 2.436376 1.733543 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 -1.946068 0.109235 0.140985 2 6 0 -1.063468 1.304980 0.047811 3 6 0 0.302635 1.231557 -0.190549 4 6 0 1.028288 -0.071923 -0.360944 5 6 0 0.218950 -1.235040 0.232544 6 6 0 -1.246418 -1.212832 -0.210280 7 1 0 -1.300631 -1.369665 -1.290421 8 1 0 -1.788278 -2.036886 0.254468 9 1 0 0.282827 -1.187756 1.325600 10 1 0 0.685153 -2.174907 -0.065983 11 1 0 1.068196 -0.194207 -1.453111 12 6 0 2.465800 -0.005522 0.165253 13 1 0 2.977222 -0.945976 -0.043093 14 1 0 3.027311 0.799289 -0.312489 15 1 0 2.482532 0.156400 1.245342 16 1 0 -0.139230 1.364909 1.012456 17 1 0 0.843071 2.163993 -0.330400 18 1 0 -1.513268 2.290192 0.130523 19 1 0 -2.414100 0.094747 1.130176 20 1 0 -2.769123 0.317139 -0.551986 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4145921 2.2318599 1.6131449 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 319.1114511506 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 -1.946068 0.109235 0.140985 2 C 2 1.9255 1.100 -1.063468 1.304980 0.047811 3 C 3 1.9255 1.100 0.302635 1.231557 -0.190549 4 C 4 1.9255 1.100 1.028288 -0.071923 -0.360944 5 C 5 1.9255 1.100 0.218950 -1.235040 0.232544 6 C 6 1.9255 1.100 -1.246418 -1.212832 -0.210280 7 H 7 1.4430 1.100 -1.300631 -1.369665 -1.290421 8 H 8 1.4430 1.100 -1.788278 -2.036886 0.254468 9 H 9 1.4430 1.100 0.282827 -1.187756 1.325600 10 H 10 1.4430 1.100 0.685153 -2.174907 -0.065983 11 H 11 1.4430 1.100 1.068196 -0.194207 -1.453111 12 C 12 1.9255 1.100 2.465800 -0.005522 0.165253 13 H 13 1.4430 1.100 2.977222 -0.945976 -0.043093 14 H 14 1.4430 1.100 3.027311 0.799289 -0.312489 15 H 15 1.4430 1.100 2.482532 0.156400 1.245342 16 H 16 1.4430 1.100 -0.139230 1.364909 1.012456 17 H 17 1.4430 1.100 0.843071 2.163993 -0.330400 18 H 18 1.4430 1.100 -1.513268 2.290192 0.130523 19 H 19 1.4430 1.100 -2.414100 0.094747 1.130176 20 H 20 1.4430 1.100 -2.769123 0.317139 -0.551986 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.01D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000420 -0.000794 0.000063 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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1369. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1342 248. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1369. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-15 for 1371 1332. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.431457200 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 0.000252116 0.000433990 -0.000070710 2 6 -0.001464172 0.001993263 -0.000741657 3 6 0.000982010 0.000279910 0.000813848 4 6 -0.000256594 0.000161676 -0.000186123 5 6 0.000056122 -0.000204119 -0.000077119 6 6 -0.000121744 -0.000213863 -0.000180426 7 1 0.000056492 -0.000049315 0.000424894 8 1 -0.000022785 0.000387830 -0.000111803 9 1 -0.000022328 -0.000010180 0.000135254 10 1 -0.000033694 -0.000026339 -0.000116344 11 1 0.000314013 -0.000016785 0.000058457 12 6 -0.000061897 -0.000111979 0.000024606 13 1 0.000010430 0.000066427 0.000058557 14 1 -0.000070309 -0.000049862 0.000016399 15 1 -0.000058389 0.000002886 -0.000031933 16 1 0.000392912 -0.003037690 -0.000270407 17 1 0.000072522 0.000763279 0.000219118 18 1 0.000005019 0.000341486 0.000079658 19 1 0.000428623 -0.000399498 0.000286702 20 1 -0.000458349 -0.000311116 -0.000330974 ------------------------------------------------------------------- Cartesian Forces: Max 0.003037690 RMS 0.000584215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002680842 RMS 0.000354043 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 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00240 0.00271 0.00429 0.00644 0.00919 Eigenvalues --- 0.01736 0.02745 0.02888 0.03271 0.03751 Eigenvalues --- 0.03901 0.03925 0.04104 0.04310 0.04485 Eigenvalues --- 0.04592 0.04912 0.05434 0.05629 0.06115 Eigenvalues --- 0.07128 0.07197 0.08030 0.09108 0.10240 Eigenvalues --- 0.10674 0.11906 0.12321 0.12391 0.14964 Eigenvalues --- 0.15553 0.17573 0.18523 0.20644 0.22930 Eigenvalues --- 0.24534 0.24698 0.25950 0.27424 0.29869 Eigenvalues --- 0.30917 0.32476 0.32620 0.32741 0.32840 Eigenvalues --- 0.33488 0.33646 0.33814 0.33932 0.34226 Eigenvalues --- 0.34487 0.35119 0.35299 0.46759 Eigenvectors required to have negative eigenvalues: R6 D24 D6 D5 D3 1 0.36549 -0.31616 0.27253 0.25585 0.22890 A10 D9 D2 D25 D19 1 -0.22530 0.21341 0.21222 -0.20703 0.20570 RFO step: Lambda0=6.115494530D-06 Lambda=-1.83113950D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01525046 RMS(Int)= 0.00015345 Iteration 2 RMS(Cart)= 0.00017853 RMS(Int)= 0.00005924 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81402 -0.00001 0.00000 -0.00266 -0.00266 2.81136 R2 2.90352 -0.00005 0.00000 -0.00221 -0.00226 2.90126 R3 2.06816 0.00001 0.00000 0.00094 0.00094 2.06910 R4 2.07083 0.00012 0.00000 0.00102 0.00102 2.07185 R5 2.62423 0.00126 0.00000 0.00100 0.00104 2.62528 R6 2.52711 0.00268 0.00000 0.04849 0.04849 2.57560 R7 2.05260 0.00001 0.00000 -0.00015 -0.00015 2.05245 R8 2.83753 -0.00011 0.00000 0.00436 0.00441 2.84194 R9 2.05370 0.00017 0.00000 0.00041 0.00041 2.05411 R10 2.90311 0.00003 0.00000 -0.00036 -0.00036 2.90275 R11 2.07816 0.00005 0.00000 -0.00171 -0.00171 2.07645 R12 2.89550 -0.00004 0.00000 0.00038 0.00038 2.89588 R13 2.89313 0.00000 0.00000 -0.00008 -0.00012 2.89301 R14 2.07103 -0.00002 0.00000 -0.00020 -0.00020 2.07083 R15 2.06129 0.00001 0.00000 0.00028 0.00028 2.06157 R16 2.06512 -0.00000 0.00000 0.00006 0.00006 2.06518 R17 2.06029 -0.00000 0.00000 -0.00000 -0.00000 2.06029 R18 2.06094 0.00001 0.00000 0.00019 0.00019 2.06113 R19 2.06253 -0.00001 0.00000 0.00013 0.00013 2.06267 R20 2.06412 0.00001 0.00000 0.00026 0.00026 2.06438 A1 1.98968 0.00016 0.00000 0.00125 0.00117 1.99085 A2 1.89721 -0.00020 0.00000 -0.00085 -0.00081 1.89641 A3 1.82684 0.00001 0.00000 0.00006 0.00006 1.82689 A4 1.97141 0.00002 0.00000 -0.00066 -0.00064 1.97077 A5 1.93980 -0.00002 0.00000 0.00471 0.00472 1.94452 A6 1.82645 0.00001 0.00000 -0.00499 -0.00500 1.82145 A7 2.15477 -0.00035 0.00000 -0.00261 -0.00283 2.15194 A8 1.98284 -0.00090 0.00000 -0.00661 -0.00661 1.97623 A9 2.06932 0.00022 0.00000 0.00295 0.00271 2.07203 A10 0.98399 0.00117 0.00000 -0.02287 -0.02291 0.96108 A11 2.05828 0.00012 0.00000 0.00122 0.00093 2.05921 A12 1.76260 0.00001 0.00000 -0.00566 -0.00557 1.75702 A13 2.14217 -0.00006 0.00000 0.00063 0.00050 2.14267 A14 2.05548 0.00015 0.00000 0.00043 0.00017 2.05565 A15 2.08275 -0.00010 0.00000 -0.00375 -0.00400 2.07876 A16 1.93778 0.00012 0.00000 0.00209 0.00208 1.93986 A17 1.79955 0.00009 0.00000 0.00779 0.00779 1.80734 A18 1.95714 -0.00020 0.00000 -0.00612 -0.00613 1.95101 A19 1.89505 -0.00002 0.00000 0.00125 0.00125 1.89629 A20 1.97621 0.00002 0.00000 -0.00388 -0.00391 1.97230 A21 1.88792 -0.00000 0.00000 0.00016 0.00018 1.88810 A22 1.96224 -0.00007 0.00000 -0.00002 -0.00003 1.96221 A23 1.89856 0.00004 0.00000 0.00290 0.00288 1.90145 A24 1.89807 0.00001 0.00000 -0.00160 -0.00158 1.89649 A25 1.92159 0.00002 0.00000 0.00102 0.00102 1.92261 A26 1.92029 0.00000 0.00000 -0.00221 -0.00222 1.91807 A27 1.86004 0.00000 0.00000 -0.00006 -0.00006 1.85998 A28 1.96297 0.00013 0.00000 -0.00045 -0.00053 1.96244 A29 1.90378 -0.00004 0.00000 0.00033 0.00033 1.90411 A30 1.90349 -0.00006 0.00000 -0.00189 -0.00184 1.90165 A31 1.90847 -0.00012 0.00000 -0.00058 -0.00054 1.90792 A32 1.91925 0.00006 0.00000 0.00201 0.00202 1.92126 A33 1.86314 0.00003 0.00000 0.00063 0.00061 1.86376 A34 1.91449 0.00001 0.00000 0.00094 0.00094 1.91544 A35 1.94368 0.00001 0.00000 -0.00020 -0.00020 1.94347 A36 1.93947 -0.00010 0.00000 0.00003 0.00003 1.93950 A37 1.88703 0.00000 0.00000 -0.00040 -0.00040 1.88663 A38 1.88552 0.00006 0.00000 0.00019 0.00019 1.88571 A39 1.89192 0.00002 0.00000 -0.00057 -0.00057 1.89135 D1 -0.11693 0.00018 0.00000 -0.03649 -0.03649 -0.15341 D2 -1.23716 -0.00071 0.00000 -0.00493 -0.00496 -1.24212 D3 2.98050 -0.00012 0.00000 0.00622 0.00623 2.98673 D4 2.09913 0.00016 0.00000 -0.03711 -0.03710 2.06203 D5 0.97890 -0.00073 0.00000 -0.00555 -0.00558 0.97333 D6 -1.08663 -0.00013 0.00000 0.00560 0.00562 -1.08102 D7 -2.24007 0.00010 0.00000 -0.04310 -0.04308 -2.28314 D8 2.92289 -0.00079 0.00000 -0.01153 -0.01155 2.91134 D9 0.85736 -0.00020 0.00000 -0.00038 -0.00036 0.85700 D10 0.60778 0.00001 0.00000 0.02118 0.02120 0.62898 D11 -1.51268 0.00010 0.00000 0.02198 0.02201 -1.49067 D12 2.74171 0.00012 0.00000 0.02210 0.02211 2.76383 D13 -1.56921 0.00013 0.00000 0.02186 0.02188 -1.54733 D14 2.59352 0.00022 0.00000 0.02267 0.02268 2.61621 D15 0.56473 0.00025 0.00000 0.02278 0.02279 0.58752 D16 2.66719 0.00012 0.00000 0.02544 0.02544 2.69263 D17 0.54673 0.00020 0.00000 0.02624 0.02625 0.57299 D18 -1.48206 0.00023 0.00000 0.02636 0.02635 -1.45570 D19 -0.01410 -0.00019 0.00000 0.03029 0.03026 0.01617 D20 3.04666 -0.00027 0.00000 -0.00859 -0.00866 3.03800 D21 1.69417 -0.00052 0.00000 0.00986 0.00989 1.70406 D22 -1.52827 -0.00060 0.00000 -0.02903 -0.02903 -1.55730 D23 -3.11178 0.00010 0.00000 -0.01221 -0.01220 -3.12398 D24 -0.05103 0.00002 0.00000 -0.05110 -0.05112 -0.10215 D25 -0.34619 0.00004 0.00000 -0.00691 -0.00693 -0.35311 D26 1.68016 0.00012 0.00000 -0.00030 -0.00027 1.67989 D27 -2.57623 0.00007 0.00000 0.00151 0.00152 -2.57471 D28 2.87746 0.00012 0.00000 0.03237 0.03230 2.90976 D29 -1.37939 0.00020 0.00000 0.03898 0.03896 -1.34043 D30 0.64741 0.00015 0.00000 0.04079 0.04075 0.68816 D31 0.83481 0.00007 0.00000 -0.00829 -0.00827 0.82654 D32 -1.29814 0.00006 0.00000 -0.01160 -0.01158 -1.30972 D33 2.96578 0.00003 0.00000 -0.01223 -0.01221 2.95357 D34 -1.13173 -0.00009 0.00000 -0.01938 -0.01939 -1.15112 D35 3.01850 -0.00010 0.00000 -0.02269 -0.02269 2.99581 D36 0.99924 -0.00013 0.00000 -0.02332 -0.02332 0.97591 D37 3.05446 -0.00009 0.00000 -0.01798 -0.01798 3.03647 D38 0.92150 -0.00010 0.00000 -0.02129 -0.02129 0.90021 D39 -1.09776 -0.00013 0.00000 -0.02192 -0.02192 -1.11968 D40 -3.07026 0.00005 0.00000 -0.00812 -0.00811 -3.07837 D41 -0.98199 0.00007 0.00000 -0.00814 -0.00812 -0.99011 D42 1.12919 0.00003 0.00000 -0.00898 -0.00897 1.12022 D43 1.00349 0.00004 0.00000 -0.00266 -0.00267 1.00081 D44 3.09176 0.00005 0.00000 -0.00267 -0.00268 3.08907 D45 -1.08025 0.00002 0.00000 -0.00352 -0.00353 -1.08378 D46 -1.09757 0.00004 0.00000 -0.00190 -0.00190 -1.09947 D47 0.99070 0.00006 0.00000 -0.00191 -0.00191 0.98879 D48 3.10188 0.00003 0.00000 -0.00276 -0.00276 3.09913 D49 -0.98946 -0.00010 0.00000 0.00064 0.00068 -0.98878 D50 1.12831 -0.00014 0.00000 0.00035 0.00038 1.12869 D51 -3.11447 -0.00014 0.00000 0.00193 0.00197 -3.11250 D52 1.13040 -0.00007 0.00000 0.00506 0.00508 1.13548 D53 -3.03500 -0.00012 0.00000 0.00477 0.00477 -3.03024 D54 -0.99460 -0.00012 0.00000 0.00635 0.00636 -0.98825 D55 -3.10778 -0.00006 0.00000 0.00427 0.00429 -3.10350 D56 -0.99001 -0.00010 0.00000 0.00398 0.00398 -0.98603 D57 1.05039 -0.00011 0.00000 0.00556 0.00557 1.05596 Item Value Threshold Converged? Maximum Force 0.002681 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.059435 0.001800 NO RMS Displacement 0.015287 0.001200 NO Predicted change in Energy=-9.059475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004056 0.082442 -0.032460 2 6 0 -0.018812 -0.090125 1.445133 3 6 0 1.133812 -0.133905 2.219419 4 6 0 2.512338 0.010040 1.635790 5 6 0 2.511223 -0.294446 0.130201 6 6 0 1.377786 0.420989 -0.609511 7 1 0 1.534176 1.501090 -0.552628 8 1 0 1.394754 0.155645 -1.666852 9 1 0 2.431269 -1.377859 -0.013607 10 1 0 3.473809 0.004581 -0.287112 11 1 0 2.742588 1.074900 1.778755 12 6 0 3.547221 -0.811334 2.412139 13 1 0 4.542043 -0.633041 2.002051 14 1 0 3.561623 -0.536356 3.468352 15 1 0 3.337242 -1.880802 2.337710 16 1 0 0.600325 -1.231527 1.859267 17 1 0 1.017561 -0.164116 3.299749 18 1 0 -0.975743 -0.185943 1.949846 19 1 0 -0.453021 -0.803625 -0.493074 20 1 0 -0.725975 0.884672 -0.225598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487709 0.000000 3 C 2.532293 1.389236 0.000000 4 C 3.020023 2.540296 1.503888 0.000000 5 C 2.548554 2.858648 2.507562 1.536070 0.000000 6 C 1.535281 2.536392 2.893143 2.549012 1.530915 7 H 2.156222 2.989111 3.243107 2.822978 2.155185 8 H 2.152503 3.426810 3.905770 3.489648 2.162981 9 H 2.839655 3.128750 2.866570 2.157162 1.095837 10 H 3.488045 3.899749 3.431831 2.149885 1.090935 11 H 3.436499 3.015612 2.059990 1.098809 2.155544 12 C 4.403007 3.764550 2.514080 1.532435 2.558848 13 H 5.031716 4.626695 3.451438 2.160417 2.782570 14 H 5.035143 4.136671 2.759722 2.181245 3.507864 15 H 4.542720 3.907213 2.814381 2.179092 2.841114 16 H 2.381265 1.362951 1.272435 2.290682 2.742138 17 H 3.494011 2.125828 1.086987 2.243535 3.506287 18 H 2.223903 1.086109 2.127346 3.507670 3.934693 19 H 1.094920 2.110514 3.213127 3.739983 3.071559 20 H 1.096377 2.059527 3.236420 3.836198 3.463576 6 7 8 9 10 6 C 0.000000 7 H 1.092846 0.000000 8 H 1.090260 1.752471 0.000000 9 H 2.168128 3.063277 2.481777 0.000000 10 H 2.161169 2.464186 2.499795 1.752950 0.000000 11 H 2.827384 2.660309 3.812335 3.053770 2.438867 12 C 3.918601 4.264914 4.712360 2.729569 2.820826 13 H 4.236007 4.486442 4.897785 3.012142 2.605370 14 H 4.723835 4.942672 5.616450 3.756311 3.795238 15 H 4.221826 4.800238 4.894578 2.569520 3.234657 16 H 3.070850 3.762514 3.871548 2.623247 3.793654 17 H 3.969184 4.228547 4.991158 3.801325 4.350539 18 H 3.529557 3.925322 4.337793 4.108959 4.983853 19 H 2.205695 3.043717 2.390027 2.979725 4.014425 20 H 2.188195 2.365418 2.665743 3.890009 4.291448 11 12 13 14 15 11 H 0.000000 12 C 2.146273 0.000000 13 H 2.490976 1.090701 0.000000 14 H 2.474208 1.091516 1.766525 0.000000 15 H 3.066304 1.092425 1.766669 1.770941 0.000000 16 H 3.148870 3.027611 3.989450 3.441177 2.853275 17 H 2.612337 2.757885 3.784955 2.576672 3.041948 18 H 3.930011 4.589340 5.536116 4.797535 4.650250 19 H 4.347641 4.943911 5.586180 5.646388 4.851777 20 H 4.010554 5.300405 5.917591 5.835073 5.543295 16 17 18 19 20 16 H 0.000000 17 H 1.840772 0.000000 18 H 1.893526 2.407483 0.000000 19 H 2.612689 4.117899 2.573446 0.000000 20 H 3.253311 4.070374 2.437449 1.731010 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 -1.941252 0.109204 0.153780 2 6 0 -1.066138 1.306691 0.037677 3 6 0 0.301968 1.232138 -0.191901 4 6 0 1.028147 -0.073280 -0.365751 5 6 0 0.220055 -1.239547 0.222738 6 6 0 -1.247706 -1.210894 -0.211494 7 1 0 -1.307810 -1.359175 -1.292564 8 1 0 -1.790816 -2.035872 0.250142 9 1 0 0.291222 -1.205917 1.315744 10 1 0 0.681646 -2.177114 -0.090378 11 1 0 1.079236 -0.196252 -1.456461 12 6 0 2.460252 -0.003845 0.175183 13 1 0 2.975766 -0.943951 -0.025000 14 1 0 3.025620 0.800488 -0.298963 15 1 0 2.465666 0.161757 1.254970 16 1 0 -0.107940 1.368095 1.005004 17 1 0 0.839026 2.162260 -0.359181 18 1 0 -1.513626 2.291526 0.135083 19 1 0 -2.384620 0.095134 1.154818 20 1 0 -2.785323 0.316214 -0.514600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4037547 2.2364217 1.6151429 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 319.1233783801 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 -1.941252 0.109204 0.153780 2 C 2 1.9255 1.100 -1.066138 1.306691 0.037677 3 C 3 1.9255 1.100 0.301968 1.232138 -0.191901 4 C 4 1.9255 1.100 1.028147 -0.073280 -0.365751 5 C 5 1.9255 1.100 0.220055 -1.239547 0.222738 6 C 6 1.9255 1.100 -1.247706 -1.210894 -0.211494 7 H 7 1.4430 1.100 -1.307810 -1.359175 -1.292564 8 H 8 1.4430 1.100 -1.790816 -2.035872 0.250142 9 H 9 1.4430 1.100 0.291222 -1.205917 1.315744 10 H 10 1.4430 1.100 0.681646 -2.177114 -0.090378 11 H 11 1.4430 1.100 1.079236 -0.196252 -1.456461 12 C 12 1.9255 1.100 2.460252 -0.003845 0.175183 13 H 13 1.4430 1.100 2.975766 -0.943951 -0.025000 14 H 14 1.4430 1.100 3.025620 0.800488 -0.298963 15 H 15 1.4430 1.100 2.465666 0.161757 1.254970 16 H 16 1.4430 1.100 -0.107940 1.368095 1.005004 17 H 17 1.4430 1.100 0.839026 2.162260 -0.359181 18 H 18 1.4430 1.100 -1.513626 2.291526 0.135083 19 H 19 1.4430 1.100 -2.384620 0.095134 1.154818 20 H 20 1.4430 1.100 -2.785323 0.316214 -0.514600 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.04D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000362 -0.000429 0.000090 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= 5871603. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1373. Iteration 1 A*A^-1 deviation from orthogonality is 4.28D-15 for 1373 236. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1373. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-13 for 1355 1334. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -274.431585055 A.U. after 9 cycles NFock= 9 Conv=0.31D-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 -0.000680829 0.000965743 0.000442802 2 6 -0.000728716 -0.000046006 -0.002164250 3 6 0.000784510 0.000980860 0.000986320 4 6 0.000012494 -0.000481064 -0.000190034 5 6 0.000153931 0.000106258 -0.000232060 6 6 -0.000126579 -0.000083752 -0.000166441 7 1 -0.000066976 -0.000023887 0.000354466 8 1 0.000127870 0.000399017 -0.000112802 9 1 -0.000203261 -0.000002259 0.000258776 10 1 -0.000006503 -0.000214913 -0.000142694 11 1 0.000093378 0.000104284 0.000136549 12 6 0.000095382 0.000049289 0.000161621 13 1 -0.000017317 0.000049821 0.000041445 14 1 -0.000050476 -0.000053343 0.000025057 15 1 -0.000034126 0.000038826 -0.000059511 16 1 0.000733639 -0.002189051 0.000523444 17 1 -0.000093506 -0.000001556 -0.000040408 18 1 -0.000190343 0.001084654 0.000056370 19 1 0.000363379 -0.000477295 0.000478172 20 1 -0.000165953 -0.000205626 -0.000356822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002189051 RMS 0.000547260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002341865 RMS 0.000283689 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 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00063 0.00196 0.00275 0.00604 0.00917 Eigenvalues --- 0.01723 0.02745 0.02897 0.03273 0.03752 Eigenvalues --- 0.03901 0.03925 0.04109 0.04325 0.04486 Eigenvalues --- 0.04592 0.04913 0.05458 0.05692 0.06148 Eigenvalues --- 0.07130 0.07198 0.08035 0.09120 0.10252 Eigenvalues --- 0.10738 0.11898 0.12325 0.12376 0.14966 Eigenvalues --- 0.15558 0.17591 0.18531 0.20684 0.22957 Eigenvalues --- 0.24533 0.24694 0.25964 0.27431 0.29873 Eigenvalues --- 0.30917 0.32476 0.32620 0.32741 0.32841 Eigenvalues --- 0.33488 0.33646 0.33814 0.33933 0.34226 Eigenvalues --- 0.34487 0.35120 0.35299 0.46794 Eigenvectors required to have negative eigenvalues: R6 D24 A10 D5 D6 1 -0.45644 0.32587 0.27763 -0.25605 -0.22592 D19 D2 D25 D8 D3 1 -0.22497 -0.21750 0.20644 -0.19686 -0.18737 RFO step: Lambda0=4.292323354D-05 Lambda=-2.85597701D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04351503 RMS(Int)= 0.00098443 Iteration 2 RMS(Cart)= 0.00126122 RMS(Int)= 0.00017804 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00017804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81136 -0.00069 0.00000 0.00615 0.00624 2.81761 R2 2.90126 0.00007 0.00000 -0.00275 -0.00273 2.89854 R3 2.06910 0.00004 0.00000 0.00010 0.00010 2.06920 R4 2.07185 0.00002 0.00000 -0.00269 -0.00269 2.06916 R5 2.62528 0.00093 0.00000 0.00137 0.00142 2.62670 R6 2.57560 0.00234 0.00000 -0.05312 -0.05312 2.52249 R7 2.05245 0.00010 0.00000 0.00029 0.00029 2.05274 R8 2.84194 -0.00008 0.00000 -0.00868 -0.00872 2.83322 R9 2.05411 -0.00003 0.00000 -0.00030 -0.00030 2.05381 R10 2.90275 0.00018 0.00000 0.00098 0.00087 2.90362 R11 2.07645 0.00014 0.00000 0.00256 0.00256 2.07901 R12 2.89588 0.00003 0.00000 0.00284 0.00284 2.89872 R13 2.89301 0.00022 0.00000 0.00043 0.00042 2.89343 R14 2.07083 -0.00003 0.00000 -0.00046 -0.00046 2.07037 R15 2.06157 -0.00001 0.00000 0.00005 0.00005 2.06162 R16 2.06518 -0.00000 0.00000 0.00077 0.00077 2.06595 R17 2.06029 0.00000 0.00000 0.00014 0.00014 2.06043 R18 2.06113 -0.00001 0.00000 -0.00024 -0.00024 2.06089 R19 2.06267 0.00000 0.00000 -0.00016 -0.00016 2.06251 R20 2.06438 -0.00003 0.00000 -0.00028 -0.00028 2.06411 A1 1.99085 -0.00010 0.00000 -0.01267 -0.01321 1.97765 A2 1.89641 -0.00031 0.00000 0.00014 0.00016 1.89657 A3 1.82689 0.00025 0.00000 0.01415 0.01433 1.84122 A4 1.97077 0.00022 0.00000 -0.00604 -0.00600 1.96477 A5 1.94452 -0.00010 0.00000 0.00106 0.00129 1.94581 A6 1.82145 0.00005 0.00000 0.00644 0.00635 1.82779 A7 2.15194 0.00029 0.00000 -0.00140 -0.00206 2.14988 A8 1.97623 0.00004 0.00000 -0.00231 -0.00248 1.97375 A9 2.07203 -0.00023 0.00000 0.00254 0.00249 2.07452 A10 0.96108 0.00032 0.00000 0.03693 0.03707 0.99815 A11 2.05921 -0.00007 0.00000 -0.00119 -0.00132 2.05789 A12 1.75702 0.00015 0.00000 0.00137 0.00153 1.75855 A13 2.14267 -0.00020 0.00000 0.00718 0.00644 2.14912 A14 2.05565 0.00002 0.00000 -0.00136 -0.00113 2.05451 A15 2.07876 0.00019 0.00000 -0.00316 -0.00295 2.07581 A16 1.93986 -0.00010 0.00000 0.01076 0.01020 1.95006 A17 1.80734 -0.00000 0.00000 -0.01150 -0.01143 1.79591 A18 1.95101 0.00000 0.00000 0.00155 0.00174 1.95275 A19 1.89629 0.00001 0.00000 0.00247 0.00254 1.89883 A20 1.97230 0.00017 0.00000 0.00123 0.00147 1.97376 A21 1.88810 -0.00010 0.00000 -0.00613 -0.00625 1.88185 A22 1.96221 0.00011 0.00000 0.00293 0.00222 1.96443 A23 1.90145 -0.00008 0.00000 -0.00085 -0.00069 1.90075 A24 1.89649 -0.00001 0.00000 -0.00249 -0.00222 1.89427 A25 1.92261 -0.00005 0.00000 -0.00061 -0.00043 1.92218 A26 1.91807 -0.00001 0.00000 0.00034 0.00058 1.91865 A27 1.85998 0.00004 0.00000 0.00052 0.00041 1.86039 A28 1.96244 0.00003 0.00000 -0.00324 -0.00382 1.95863 A29 1.90411 -0.00006 0.00000 -0.00073 -0.00062 1.90349 A30 1.90165 0.00005 0.00000 0.00231 0.00255 1.90420 A31 1.90792 0.00001 0.00000 0.00071 0.00086 1.90878 A32 1.92126 -0.00001 0.00000 0.00093 0.00111 1.92237 A33 1.86376 -0.00001 0.00000 0.00019 0.00010 1.86386 A34 1.91544 -0.00002 0.00000 -0.00148 -0.00148 1.91396 A35 1.94347 0.00004 0.00000 0.00044 0.00044 1.94391 A36 1.93950 -0.00010 0.00000 -0.00101 -0.00101 1.93849 A37 1.88663 0.00001 0.00000 0.00052 0.00052 1.88715 A38 1.88571 0.00005 0.00000 0.00057 0.00057 1.88627 A39 1.89135 0.00002 0.00000 0.00104 0.00104 1.89239 D1 -0.15341 0.00014 0.00000 -0.04573 -0.04569 -0.19910 D2 -1.24212 -0.00030 0.00000 -0.08883 -0.08876 -1.33088 D3 2.98673 -0.00037 0.00000 -0.09073 -0.09069 2.89604 D4 2.06203 0.00011 0.00000 -0.06326 -0.06330 1.99873 D5 0.97333 -0.00033 0.00000 -0.10636 -0.10637 0.86695 D6 -1.08102 -0.00040 0.00000 -0.10827 -0.10830 -1.18932 D7 -2.28314 0.00015 0.00000 -0.04936 -0.04930 -2.33244 D8 2.91134 -0.00029 0.00000 -0.09246 -0.09237 2.81897 D9 0.85700 -0.00036 0.00000 -0.09437 -0.09430 0.76270 D10 0.62898 -0.00006 0.00000 0.06132 0.06127 0.69024 D11 -1.49067 -0.00005 0.00000 0.06306 0.06311 -1.42756 D12 2.76383 -0.00002 0.00000 0.06196 0.06192 2.82575 D13 -1.54733 0.00026 0.00000 0.07660 0.07658 -1.47075 D14 2.61621 0.00027 0.00000 0.07835 0.07843 2.69463 D15 0.58752 0.00030 0.00000 0.07725 0.07724 0.66476 D16 2.69263 0.00012 0.00000 0.07168 0.07161 2.76424 D17 0.57299 0.00013 0.00000 0.07342 0.07345 0.64644 D18 -1.45570 0.00016 0.00000 0.07232 0.07226 -1.38344 D19 0.01617 -0.00022 0.00000 -0.02434 -0.02426 -0.00809 D20 3.03800 -0.00012 0.00000 0.00134 0.00141 3.03940 D21 1.70406 -0.00016 0.00000 -0.00519 -0.00503 1.69902 D22 -1.55730 -0.00007 0.00000 0.02048 0.02063 -1.53666 D23 -3.12398 0.00029 0.00000 0.02035 0.02033 -3.10365 D24 -0.10215 0.00039 0.00000 0.04603 0.04600 -0.05615 D25 -0.35311 0.00020 0.00000 0.07235 0.07252 -0.28059 D26 1.67989 0.00016 0.00000 0.07386 0.07381 1.75370 D27 -2.57471 0.00005 0.00000 0.06091 0.06090 -2.51381 D28 2.90976 0.00012 0.00000 0.04622 0.04643 2.95619 D29 -1.34043 0.00007 0.00000 0.04774 0.04771 -1.29271 D30 0.68816 -0.00004 0.00000 0.03478 0.03481 0.72297 D31 0.82654 -0.00007 0.00000 -0.05311 -0.05330 0.77324 D32 -1.30972 -0.00003 0.00000 -0.05369 -0.05375 -1.36347 D33 2.95357 -0.00002 0.00000 -0.05250 -0.05266 2.90091 D34 -1.15112 -0.00001 0.00000 -0.04649 -0.04650 -1.19761 D35 2.99581 0.00003 0.00000 -0.04707 -0.04695 2.94886 D36 0.97591 0.00004 0.00000 -0.04588 -0.04586 0.93005 D37 3.03647 -0.00001 0.00000 -0.04126 -0.04130 2.99518 D38 0.90021 0.00003 0.00000 -0.04184 -0.04175 0.85847 D39 -1.11968 0.00004 0.00000 -0.04065 -0.04066 -1.16034 D40 -3.07837 0.00005 0.00000 0.02664 0.02648 -3.05189 D41 -0.99011 0.00007 0.00000 0.02659 0.02644 -0.96368 D42 1.12022 0.00006 0.00000 0.02753 0.02737 1.14759 D43 1.00081 0.00005 0.00000 0.00981 0.00996 1.01077 D44 3.08907 0.00007 0.00000 0.00977 0.00991 3.09899 D45 -1.08378 0.00006 0.00000 0.01070 0.01085 -1.07293 D46 -1.09947 -0.00001 0.00000 0.01012 0.01013 -1.08933 D47 0.98879 0.00001 0.00000 0.01008 0.01009 0.99888 D48 3.09913 0.00000 0.00000 0.01101 0.01102 3.11015 D49 -0.98878 -0.00007 0.00000 -0.01385 -0.01367 -1.00245 D50 1.12869 -0.00012 0.00000 -0.01642 -0.01638 1.11231 D51 -3.11250 -0.00014 0.00000 -0.01524 -0.01511 -3.12761 D52 1.13548 -0.00012 0.00000 -0.01336 -0.01334 1.12214 D53 -3.03024 -0.00018 0.00000 -0.01593 -0.01605 -3.04628 D54 -0.98825 -0.00020 0.00000 -0.01475 -0.01477 -1.00302 D55 -3.10350 -0.00012 0.00000 -0.01288 -0.01274 -3.11624 D56 -0.98603 -0.00017 0.00000 -0.01545 -0.01545 -1.00148 D57 1.05596 -0.00019 0.00000 -0.01427 -0.01418 1.04178 Item Value Threshold Converged? Maximum Force 0.002342 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.173247 0.001800 NO RMS Displacement 0.043494 0.001200 NO Predicted change in Energy=-1.341569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001361 0.041918 -0.037051 2 6 0 -0.012190 -0.081677 1.448791 3 6 0 1.144362 -0.091437 2.219738 4 6 0 2.520641 0.011267 1.633966 5 6 0 2.518531 -0.270710 0.123533 6 6 0 1.369344 0.432850 -0.603621 7 1 0 1.495296 1.515481 -0.518495 8 1 0 1.396698 0.195244 -1.667396 9 1 0 2.458904 -1.353066 -0.035429 10 1 0 3.474398 0.052862 -0.290976 11 1 0 2.778614 1.068279 1.796852 12 6 0 3.535060 -0.843632 2.404075 13 1 0 4.536058 -0.672334 2.006562 14 1 0 3.543532 -0.590984 3.465828 15 1 0 3.308175 -1.907400 2.304113 16 1 0 0.557129 -1.207645 1.884540 17 1 0 1.031331 -0.087679 3.300665 18 1 0 -0.967309 -0.124698 1.964407 19 1 0 -0.384884 -0.888351 -0.468884 20 1 0 -0.762168 0.792994 -0.273645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491013 0.000000 3 C 2.534474 1.389988 0.000000 4 C 3.025513 2.541291 1.499273 0.000000 5 C 2.544283 2.862969 2.512878 1.536530 0.000000 6 C 1.533839 2.527008 2.880426 2.551473 1.531136 7 H 2.154798 2.948498 3.194254 2.819057 2.156313 8 H 2.153161 3.431075 3.905851 3.492290 2.164035 9 H 2.828230 3.150499 2.899226 2.156872 1.095591 10 H 3.485039 3.898870 3.428349 2.148671 1.090962 11 H 3.484950 3.038442 2.048061 1.100162 2.158826 12 C 4.387432 3.751816 2.513009 1.533938 2.561727 13 H 5.027393 4.620232 3.447678 2.160566 2.788821 14 H 5.023643 4.119586 2.749237 2.182826 3.510575 15 H 4.498212 3.884541 2.826115 2.179585 2.838525 16 H 2.359201 1.334843 1.305037 2.324632 2.797515 17 H 3.496226 2.125656 1.086827 2.237346 3.512753 18 H 2.228599 1.086262 2.127312 3.506205 3.944771 19 H 1.094975 2.113552 3.194113 3.697752 3.026922 20 H 1.094952 2.072270 3.260987 3.876456 3.471628 6 7 8 9 10 6 C 0.000000 7 H 1.093252 0.000000 8 H 1.090331 1.752919 0.000000 9 H 2.167828 3.064385 2.487742 0.000000 10 H 2.161802 2.471409 2.496326 1.753044 0.000000 11 H 2.855185 2.684720 3.830522 3.053257 2.423677 12 C 3.919945 4.274045 4.714736 2.714556 2.840894 13 H 4.250008 4.517597 4.909811 2.991270 2.632815 14 H 4.726071 4.950484 5.619345 3.743793 3.812203 15 H 4.206037 4.792677 4.883415 2.549903 3.256492 16 H 3.088991 3.751020 3.910144 2.706322 3.851261 17 H 3.953310 4.167897 4.989507 3.843006 4.346057 18 H 3.516473 3.862566 4.345215 4.152972 4.984681 19 H 2.200237 3.052203 2.405128 2.913928 3.976379 20 H 2.186763 2.382873 2.638286 3.877838 4.300766 11 12 13 14 15 11 H 0.000000 12 C 2.143906 0.000000 13 H 2.482403 1.090576 0.000000 14 H 2.474619 1.091431 1.766686 0.000000 15 H 3.064705 1.092278 1.766811 1.771419 0.000000 16 H 3.181590 3.044749 4.016631 3.435018 2.869486 17 H 2.578894 2.764778 3.781486 2.567440 3.080344 18 H 3.934871 4.580557 5.530708 4.776963 4.644695 19 H 4.355420 4.860232 5.512728 5.568019 4.729340 20 H 4.110946 5.321175 5.951280 5.868399 5.523102 16 17 18 19 20 16 H 0.000000 17 H 1.866709 0.000000 18 H 1.871648 2.404479 0.000000 19 H 2.554984 4.105636 2.615969 0.000000 20 H 3.225037 4.094865 2.427575 1.734181 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 -1.933599 0.110270 0.197068 2 6 0 -1.059459 1.307408 0.036259 3 6 0 0.302741 1.224708 -0.227632 4 6 0 1.032885 -0.077290 -0.367311 5 6 0 0.216014 -1.250809 0.195274 6 6 0 -1.254846 -1.198260 -0.226849 7 1 0 -1.324142 -1.300827 -1.313071 8 1 0 -1.799476 -2.038698 0.204271 9 1 0 0.295108 -1.246793 1.287998 10 1 0 0.667876 -2.183172 -0.146367 11 1 0 1.118107 -0.195298 -1.457801 12 6 0 2.452394 -0.001466 0.209066 13 1 0 2.980455 -0.934205 0.007806 14 1 0 3.021174 0.814503 -0.240272 15 1 0 2.429458 0.148394 1.290772 16 1 0 -0.130571 1.409118 0.989478 17 1 0 0.836589 2.150695 -0.424477 18 1 0 -1.508876 2.295145 0.084881 19 1 0 -2.298969 0.079191 1.228819 20 1 0 -2.823507 0.314579 -0.407285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3868363 2.2394904 1.6206542 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 319.1214794553 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 -1.933599 0.110270 0.197068 2 C 2 1.9255 1.100 -1.059459 1.307408 0.036259 3 C 3 1.9255 1.100 0.302741 1.224708 -0.227632 4 C 4 1.9255 1.100 1.032885 -0.077290 -0.367311 5 C 5 1.9255 1.100 0.216014 -1.250809 0.195274 6 C 6 1.9255 1.100 -1.254846 -1.198260 -0.226849 7 H 7 1.4430 1.100 -1.324142 -1.300827 -1.313071 8 H 8 1.4430 1.100 -1.799476 -2.038698 0.204271 9 H 9 1.4430 1.100 0.295108 -1.246793 1.287998 10 H 10 1.4430 1.100 0.667876 -2.183172 -0.146367 11 H 11 1.4430 1.100 1.118107 -0.195298 -1.457801 12 C 12 1.9255 1.100 2.452394 -0.001466 0.209066 13 H 13 1.4430 1.100 2.980455 -0.934205 0.007806 14 H 14 1.4430 1.100 3.021174 0.814503 -0.240272 15 H 15 1.4430 1.100 2.429458 0.148394 1.290772 16 H 16 1.4430 1.100 -0.130571 1.409118 0.989478 17 H 17 1.4430 1.100 0.836589 2.150695 -0.424477 18 H 18 1.4430 1.100 -1.508876 2.295145 0.084881 19 H 19 1.4430 1.100 -2.298969 0.079191 1.228819 20 H 20 1.4430 1.100 -2.823507 0.314579 -0.407285 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.10D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001760 -0.000116 0.000811 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= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1398. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1259 60. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1398. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 978 699. Error on total polarization charges = 0.00974 SCF Done: E(RB3LYP) = -274.431689631 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 -0.000470807 0.000515207 -0.000417232 2 6 -0.000281211 -0.000602324 0.000087801 3 6 -0.000726614 0.000769897 0.000123941 4 6 0.000266142 -0.000467827 -0.000052840 5 6 0.000286928 0.000222784 -0.000150528 6 6 0.000134634 -0.000155596 -0.000226490 7 1 -0.000104939 -0.000017989 0.000304605 8 1 0.000146681 0.000269332 -0.000055249 9 1 -0.000339493 0.000008541 0.000129397 10 1 0.000073567 -0.000364100 -0.000112625 11 1 -0.000223377 -0.000027220 -0.000048498 12 6 0.000060222 0.000150549 0.000029711 13 1 0.000001953 0.000007117 -0.000011902 14 1 -0.000023260 -0.000000912 -0.000002017 15 1 -0.000070700 -0.000001066 0.000011588 16 1 0.000900106 -0.000070053 0.000110382 17 1 -0.000046836 -0.000476625 0.000029281 18 1 0.000081737 0.000493218 0.000048223 19 1 0.000334321 -0.000140686 0.000207909 20 1 0.000000946 -0.000112249 -0.000005458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900106 RMS 0.000284452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628597 RMS 0.000150105 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 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00009 0.00123 0.00341 0.00641 0.00916 Eigenvalues --- 0.01698 0.02752 0.02883 0.03274 0.03758 Eigenvalues --- 0.03904 0.03926 0.04129 0.04382 0.04486 Eigenvalues --- 0.04594 0.04920 0.05463 0.05705 0.06172 Eigenvalues --- 0.07131 0.07202 0.08037 0.09129 0.10254 Eigenvalues --- 0.10688 0.11909 0.12324 0.12385 0.14967 Eigenvalues --- 0.15560 0.17612 0.18516 0.20752 0.22463 Eigenvalues --- 0.24489 0.24697 0.25900 0.27447 0.29888 Eigenvalues --- 0.30911 0.32478 0.32619 0.32741 0.32841 Eigenvalues --- 0.33488 0.33646 0.33814 0.33934 0.34227 Eigenvalues --- 0.34487 0.35120 0.35300 0.46655 Eigenvectors required to have negative eigenvalues: R6 D24 A10 D19 D42 1 -0.38363 0.32513 0.26289 -0.22966 0.19051 D41 D40 D7 D30 D5 1 0.18880 0.18694 0.18227 -0.17574 -0.16523 RFO step: Lambda0=7.408546230D-05 Lambda=-6.83695703D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01106981 RMS(Int)= 0.00009607 Iteration 2 RMS(Cart)= 0.00010589 RMS(Int)= 0.00004489 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81761 0.00022 0.00000 0.00759 0.00761 2.82521 R2 2.89854 0.00012 0.00000 0.00011 0.00009 2.89863 R3 2.06920 -0.00008 0.00000 -0.00079 -0.00079 2.06842 R4 2.06916 -0.00008 0.00000 -0.00153 -0.00153 2.06763 R5 2.62670 -0.00063 0.00000 -0.00030 -0.00026 2.62643 R6 2.52249 0.00048 0.00000 -0.04063 -0.04063 2.48185 R7 2.05274 -0.00007 0.00000 -0.00042 -0.00042 2.05232 R8 2.83322 0.00011 0.00000 -0.00360 -0.00358 2.82964 R9 2.05381 0.00003 0.00000 0.00016 0.00016 2.05397 R10 2.90362 0.00012 0.00000 0.00017 0.00016 2.90378 R11 2.07901 -0.00008 0.00000 0.00100 0.00100 2.08000 R12 2.89872 -0.00010 0.00000 0.00001 0.00001 2.89873 R13 2.89343 0.00006 0.00000 -0.00030 -0.00034 2.89309 R14 2.07037 -0.00000 0.00000 0.00035 0.00035 2.07072 R15 2.06162 -0.00000 0.00000 -0.00026 -0.00026 2.06136 R16 2.06595 -0.00001 0.00000 0.00031 0.00031 2.06626 R17 2.06043 0.00000 0.00000 -0.00009 -0.00009 2.06034 R18 2.06089 0.00001 0.00000 -0.00011 -0.00011 2.06078 R19 2.06251 -0.00000 0.00000 -0.00013 -0.00013 2.06238 R20 2.06411 0.00001 0.00000 -0.00009 -0.00009 2.06402 A1 1.97765 -0.00007 0.00000 -0.00516 -0.00520 1.97245 A2 1.89657 -0.00000 0.00000 -0.00005 -0.00008 1.89648 A3 1.84122 -0.00003 0.00000 0.00417 0.00420 1.84542 A4 1.96477 -0.00011 0.00000 -0.00432 -0.00431 1.96046 A5 1.94581 0.00015 0.00000 0.00114 0.00115 1.94697 A6 1.82779 0.00007 0.00000 0.00553 0.00552 1.83332 A7 2.14988 0.00023 0.00000 -0.00191 -0.00202 2.14786 A8 1.97375 0.00016 0.00000 -0.00593 -0.00595 1.96780 A9 2.07452 0.00002 0.00000 0.00140 0.00126 2.07578 A10 0.99815 -0.00048 0.00000 0.02472 0.02475 1.02290 A11 2.05789 -0.00025 0.00000 -0.00073 -0.00092 2.05697 A12 1.75855 0.00027 0.00000 0.00712 0.00722 1.76577 A13 2.14912 -0.00011 0.00000 0.00190 0.00173 2.15084 A14 2.05451 0.00001 0.00000 0.00037 0.00017 2.05468 A15 2.07581 0.00013 0.00000 0.00069 0.00048 2.07629 A16 1.95006 0.00006 0.00000 -0.00010 -0.00013 1.94993 A17 1.79591 -0.00001 0.00000 -0.00463 -0.00463 1.79129 A18 1.95275 -0.00009 0.00000 0.00207 0.00207 1.95483 A19 1.89883 -0.00005 0.00000 -0.00134 -0.00134 1.89749 A20 1.97376 0.00007 0.00000 0.00332 0.00332 1.97708 A21 1.88185 0.00002 0.00000 -0.00022 -0.00022 1.88163 A22 1.96443 -0.00000 0.00000 -0.00410 -0.00420 1.96023 A23 1.90075 0.00001 0.00000 -0.00083 -0.00081 1.89994 A24 1.89427 0.00003 0.00000 0.00212 0.00215 1.89642 A25 1.92218 -0.00009 0.00000 -0.00166 -0.00165 1.92053 A26 1.91865 0.00006 0.00000 0.00460 0.00464 1.92329 A27 1.86039 -0.00001 0.00000 0.00011 0.00009 1.86049 A28 1.95863 -0.00018 0.00000 -0.00468 -0.00476 1.95387 A29 1.90349 -0.00001 0.00000 -0.00048 -0.00046 1.90302 A30 1.90420 0.00013 0.00000 0.00288 0.00290 1.90711 A31 1.90878 0.00011 0.00000 -0.00046 -0.00046 1.90832 A32 1.92237 -0.00002 0.00000 0.00230 0.00234 1.92472 A33 1.86386 -0.00002 0.00000 0.00069 0.00068 1.86453 A34 1.91396 -0.00000 0.00000 -0.00056 -0.00056 1.91340 A35 1.94391 -0.00002 0.00000 -0.00008 -0.00008 1.94383 A36 1.93849 -0.00006 0.00000 -0.00040 -0.00040 1.93809 A37 1.88715 0.00002 0.00000 0.00044 0.00044 1.88759 A38 1.88627 0.00005 0.00000 0.00045 0.00045 1.88673 A39 1.89239 0.00002 0.00000 0.00019 0.00019 1.89259 D1 -0.19910 -0.00001 0.00000 0.00731 0.00729 -0.19182 D2 -1.33088 0.00044 0.00000 -0.01909 -0.01910 -1.34998 D3 2.89604 -0.00008 0.00000 -0.02496 -0.02496 2.87107 D4 1.99873 -0.00020 0.00000 -0.00215 -0.00217 1.99656 D5 0.86695 0.00026 0.00000 -0.02855 -0.02855 0.83840 D6 -1.18932 -0.00027 0.00000 -0.03441 -0.03442 -1.22374 D7 -2.33244 -0.00014 0.00000 0.00612 0.00611 -2.32633 D8 2.81897 0.00032 0.00000 -0.02028 -0.02027 2.79870 D9 0.76270 -0.00020 0.00000 -0.02614 -0.02614 0.73656 D10 0.69024 0.00007 0.00000 0.01582 0.01580 0.70604 D11 -1.42756 0.00005 0.00000 0.01979 0.01979 -1.40777 D12 2.82575 0.00001 0.00000 0.01763 0.01762 2.84337 D13 -1.47075 0.00021 0.00000 0.02339 0.02336 -1.44739 D14 2.69463 0.00019 0.00000 0.02736 0.02736 2.72199 D15 0.66476 0.00015 0.00000 0.02520 0.02519 0.68994 D16 2.76424 0.00009 0.00000 0.01846 0.01844 2.78268 D17 0.64644 0.00007 0.00000 0.02243 0.02243 0.66887 D18 -1.38344 0.00003 0.00000 0.02027 0.02026 -1.36317 D19 -0.00809 -0.00013 0.00000 -0.02909 -0.02909 -0.03718 D20 3.03940 0.00015 0.00000 0.00797 0.00797 3.04737 D21 1.69902 -0.00032 0.00000 -0.02172 -0.02168 1.67735 D22 -1.53666 -0.00004 0.00000 0.01534 0.01538 -1.52128 D23 -3.10365 -0.00007 0.00000 0.00283 0.00278 -3.10087 D24 -0.05615 0.00021 0.00000 0.03989 0.03984 -0.01631 D25 -0.28059 0.00014 0.00000 0.02404 0.02405 -0.25654 D26 1.75370 0.00010 0.00000 0.01984 0.01985 1.77354 D27 -2.51381 0.00007 0.00000 0.01794 0.01795 -2.49586 D28 2.95619 -0.00014 0.00000 -0.01343 -0.01343 2.94275 D29 -1.29271 -0.00018 0.00000 -0.01763 -0.01763 -1.31034 D30 0.72297 -0.00020 0.00000 -0.01953 -0.01953 0.70344 D31 0.77324 0.00003 0.00000 -0.00011 -0.00012 0.77312 D32 -1.36347 0.00013 0.00000 0.00534 0.00534 -1.35813 D33 2.90091 0.00012 0.00000 0.00451 0.00450 2.90541 D34 -1.19761 0.00004 0.00000 0.00629 0.00628 -1.19133 D35 2.94886 0.00014 0.00000 0.01174 0.01174 2.96061 D36 0.93005 0.00013 0.00000 0.01091 0.01090 0.94095 D37 2.99518 0.00000 0.00000 0.00537 0.00537 3.00054 D38 0.85847 0.00011 0.00000 0.01082 0.01082 0.86929 D39 -1.16034 0.00010 0.00000 0.00999 0.00998 -1.15036 D40 -3.05189 0.00002 0.00000 0.00795 0.00795 -3.04395 D41 -0.96368 0.00004 0.00000 0.00808 0.00808 -0.95560 D42 1.14759 0.00001 0.00000 0.00799 0.00799 1.15558 D43 1.01077 -0.00003 0.00000 0.00360 0.00361 1.01438 D44 3.09899 -0.00002 0.00000 0.00373 0.00373 3.10272 D45 -1.07293 -0.00005 0.00000 0.00365 0.00365 -1.06928 D46 -1.08933 -0.00002 0.00000 0.00336 0.00336 -1.08597 D47 0.99888 -0.00001 0.00000 0.00349 0.00349 1.00237 D48 3.11015 -0.00004 0.00000 0.00341 0.00341 3.11356 D49 -1.00245 -0.00005 0.00000 -0.01993 -0.01993 -1.02237 D50 1.11231 -0.00010 0.00000 -0.02394 -0.02394 1.08837 D51 -3.12761 -0.00007 0.00000 -0.02203 -0.02203 3.13354 D52 1.12214 -0.00010 0.00000 -0.02500 -0.02500 1.09714 D53 -3.04628 -0.00016 0.00000 -0.02901 -0.02902 -3.07530 D54 -1.00302 -0.00013 0.00000 -0.02711 -0.02711 -1.03013 D55 -3.11624 -0.00013 0.00000 -0.02311 -0.02309 -3.13933 D56 -1.00148 -0.00018 0.00000 -0.02711 -0.02711 -1.02859 D57 1.04178 -0.00015 0.00000 -0.02521 -0.02520 1.01658 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.048429 0.001800 NO RMS Displacement 0.011076 0.001200 NO Predicted change in Energy=-2.330753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000631 0.034852 -0.039527 2 6 0 -0.009573 -0.088916 1.450353 3 6 0 1.148300 -0.078462 2.219053 4 6 0 2.522656 0.011166 1.631466 5 6 0 2.515411 -0.274448 0.121647 6 6 0 1.368939 0.439318 -0.599439 7 1 0 1.492185 1.520621 -0.493825 8 1 0 1.399907 0.220871 -1.667166 9 1 0 2.440837 -1.356580 -0.033764 10 1 0 3.474111 0.035092 -0.296661 11 1 0 2.783596 1.068713 1.789652 12 6 0 3.535253 -0.842709 2.405112 13 1 0 4.536704 -0.672723 2.008334 14 1 0 3.542154 -0.587630 3.466225 15 1 0 3.307396 -1.906396 2.307009 16 1 0 0.542662 -1.203943 1.870608 17 1 0 1.037486 -0.083942 3.300290 18 1 0 -0.963073 -0.117658 1.969483 19 1 0 -0.365921 -0.902402 -0.471008 20 1 0 -0.768236 0.776456 -0.280271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495038 0.000000 3 C 2.536546 1.389849 0.000000 4 C 3.026509 2.540670 1.497380 0.000000 5 C 2.540100 2.859270 2.511277 1.536613 0.000000 6 C 1.533889 2.526059 2.874139 2.547807 1.530956 7 H 2.154622 2.936957 3.167812 2.803068 2.155938 8 H 2.155300 3.435335 3.905842 3.490776 2.165535 9 H 2.810139 3.132744 2.894723 2.156482 1.095776 10 H 3.484243 3.899166 3.427989 2.150236 1.090827 11 H 3.488077 3.042535 2.043181 1.100690 2.158297 12 C 4.387350 3.747741 2.513212 1.533943 2.564607 13 H 5.028101 4.617446 3.446568 2.160120 2.793534 14 H 5.022858 4.114271 2.746858 2.182721 3.512618 15 H 4.496411 3.878063 2.830331 2.179270 2.840123 16 H 2.340597 1.313341 1.324734 2.335392 2.795454 17 H 3.499453 2.125706 1.086914 2.236011 3.510601 18 H 2.232863 1.086041 2.126433 3.504449 3.941945 19 H 1.094558 2.116688 3.195022 3.687666 3.007930 20 H 1.094145 2.078340 3.263528 3.882059 3.471062 6 7 8 9 10 6 C 0.000000 7 H 1.093417 0.000000 8 H 1.090283 1.753452 0.000000 9 H 2.166611 3.064292 2.497977 0.000000 10 H 2.164907 2.484693 2.493014 1.753146 0.000000 11 H 2.846955 2.661998 3.818772 3.053584 2.428557 12 C 3.919673 4.261841 4.719571 2.722117 2.841452 13 H 4.251100 4.510061 4.913990 3.005076 2.634978 14 H 4.723041 4.932453 5.620907 3.748881 3.814673 15 H 4.208020 4.783733 4.894675 2.555864 3.252118 16 H 3.079639 3.730334 3.909067 2.693139 3.850411 17 H 3.948614 4.144476 4.989978 3.834699 4.346190 18 H 3.513953 3.844495 4.350114 4.139388 4.984712 19 H 2.196918 3.053542 2.410536 2.876691 3.956658 20 H 2.187018 2.389329 2.633058 3.861186 4.306669 11 12 13 14 15 11 H 0.000000 12 C 2.144134 0.000000 13 H 2.480687 1.090519 0.000000 14 H 2.475839 1.091364 1.766867 0.000000 15 H 3.064848 1.092233 1.767018 1.771451 0.000000 16 H 3.192696 3.061337 4.031567 3.452939 2.885765 17 H 2.580608 2.759693 3.776286 2.560194 3.075781 18 H 3.934125 4.577162 5.527852 4.770553 4.642242 19 H 4.349176 4.847142 5.498692 5.556432 4.713665 20 H 4.121348 5.324753 5.956527 5.871663 5.522906 16 17 18 19 20 16 H 0.000000 17 H 1.882351 0.000000 18 H 1.859309 2.403003 0.000000 19 H 2.529746 4.106350 2.632187 0.000000 20 H 3.204171 4.101382 2.428744 1.736894 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 -1.933577 0.109699 0.202244 2 6 0 -1.054792 1.308593 0.042462 3 6 0 0.303395 1.221062 -0.239221 4 6 0 1.033127 -0.080359 -0.365471 5 6 0 0.212002 -1.249930 0.199364 6 6 0 -1.254693 -1.194104 -0.235970 7 1 0 -1.312713 -1.277964 -1.324621 8 1 0 -1.803533 -2.041509 0.175609 9 1 0 0.279913 -1.234826 1.292929 10 1 0 0.666692 -2.185813 -0.128180 11 1 0 1.119180 -0.203302 -1.455883 12 6 0 2.452348 -0.001765 0.211259 13 1 0 2.981251 -0.934213 0.011178 14 1 0 3.019988 0.814430 -0.238948 15 1 0 2.428421 0.149498 1.292702 16 1 0 -0.151709 1.406301 0.991018 17 1 0 0.841724 2.146619 -0.426114 18 1 0 -1.503336 2.297099 0.076352 19 1 0 -2.284226 0.068076 1.238280 20 1 0 -2.828507 0.316429 -0.392328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3902497 2.2395690 1.6232575 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 319.2007127082 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 -1.933577 0.109699 0.202244 2 C 2 1.9255 1.100 -1.054792 1.308593 0.042462 3 C 3 1.9255 1.100 0.303395 1.221062 -0.239221 4 C 4 1.9255 1.100 1.033127 -0.080359 -0.365471 5 C 5 1.9255 1.100 0.212002 -1.249930 0.199364 6 C 6 1.9255 1.100 -1.254693 -1.194104 -0.235970 7 H 7 1.4430 1.100 -1.312713 -1.277964 -1.324621 8 H 8 1.4430 1.100 -1.803533 -2.041509 0.175609 9 H 9 1.4430 1.100 0.279913 -1.234826 1.292929 10 H 10 1.4430 1.100 0.666692 -2.185813 -0.128180 11 H 11 1.4430 1.100 1.119180 -0.203302 -1.455883 12 C 12 1.9255 1.100 2.452348 -0.001765 0.211259 13 H 13 1.4430 1.100 2.981251 -0.934213 0.011178 14 H 14 1.4430 1.100 3.019988 0.814430 -0.238948 15 H 15 1.4430 1.100 2.428421 0.149498 1.292702 16 H 16 1.4430 1.100 -0.151709 1.406301 0.991018 17 H 17 1.4430 1.100 0.841724 2.146619 -0.426114 18 H 18 1.4430 1.100 -1.503336 2.297099 0.076352 19 H 19 1.4430 1.100 -2.284226 0.068076 1.238280 20 H 20 1.4430 1.100 -2.828507 0.316429 -0.392328 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.10D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000143 0.000324 0.000400 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= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1400 186. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-13 for 1147 1146. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.431726137 A.U. after 9 cycles NFock= 9 Conv=0.64D-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 -0.000091210 0.000082525 -0.000077036 2 6 -0.000062165 0.000004264 -0.000225968 3 6 -0.000157175 0.000006881 0.000089134 4 6 0.000031689 -0.000087695 -0.000090279 5 6 0.000084529 0.000014583 -0.000048096 6 6 0.000036198 0.000002851 0.000010847 7 1 -0.000023728 0.000009636 0.000108480 8 1 0.000034536 0.000100455 -0.000017295 9 1 -0.000124201 0.000036212 0.000091820 10 1 0.000027227 -0.000113443 -0.000042473 11 1 -0.000103296 0.000008660 0.000027114 12 6 0.000045268 0.000048841 0.000046785 13 1 -0.000015945 -0.000012036 -0.000014420 14 1 0.000005035 0.000007911 0.000000011 15 1 -0.000032836 -0.000010027 0.000015634 16 1 0.000226903 -0.000074449 0.000073381 17 1 0.000017911 -0.000100073 0.000001418 18 1 0.000018179 0.000145304 0.000025233 19 1 0.000101208 -0.000058745 0.000058087 20 1 -0.000018128 -0.000011656 -0.000032377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226903 RMS 0.000074708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184941 RMS 0.000042521 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 7 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00000 0.00154 0.00335 0.00557 0.00890 Eigenvalues --- 0.01659 0.02743 0.02873 0.03248 0.03756 Eigenvalues --- 0.03903 0.03926 0.04123 0.04362 0.04485 Eigenvalues --- 0.04594 0.04918 0.05458 0.05663 0.06129 Eigenvalues --- 0.07130 0.07204 0.08029 0.09124 0.10255 Eigenvalues --- 0.10635 0.11928 0.12322 0.12397 0.14967 Eigenvalues --- 0.15566 0.17626 0.18502 0.20759 0.21845 Eigenvalues --- 0.24451 0.24693 0.25840 0.27449 0.29889 Eigenvalues --- 0.30869 0.32478 0.32614 0.32737 0.32840 Eigenvalues --- 0.33488 0.33646 0.33813 0.33935 0.34225 Eigenvalues --- 0.34487 0.35120 0.35300 0.46382 Eigenvectors required to have negative eigenvalues: R6 D24 A10 D19 D7 1 -0.37910 0.33334 0.26583 -0.23701 0.18687 D30 D42 D41 D40 D6 1 -0.18411 0.17390 0.17195 0.17011 -0.16934 RFO step: Lambda0=6.577657505D-05 Lambda=-1.56878324D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00851698 RMS(Int)= 0.00005606 Iteration 2 RMS(Cart)= 0.00006252 RMS(Int)= 0.00001957 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82521 -0.00004 0.00000 0.00499 0.00499 2.83021 R2 2.89863 -0.00003 0.00000 -0.00036 -0.00037 2.89826 R3 2.06842 -0.00000 0.00000 -0.00048 -0.00048 2.06794 R4 2.06763 0.00001 0.00000 -0.00089 -0.00089 2.06675 R5 2.62643 -0.00010 0.00000 0.00027 0.00028 2.62672 R6 2.48185 0.00018 0.00000 -0.03093 -0.03093 2.45092 R7 2.05232 -0.00001 0.00000 -0.00009 -0.00009 2.05223 R8 2.82964 -0.00002 0.00000 -0.00358 -0.00357 2.82607 R9 2.05397 0.00000 0.00000 0.00007 0.00007 2.05404 R10 2.90378 -0.00002 0.00000 -0.00033 -0.00033 2.90345 R11 2.08000 -0.00001 0.00000 0.00112 0.00112 2.08112 R12 2.89873 -0.00000 0.00000 0.00021 0.00021 2.89895 R13 2.89309 -0.00000 0.00000 -0.00046 -0.00048 2.89260 R14 2.07072 -0.00004 0.00000 -0.00000 -0.00000 2.07071 R15 2.06136 0.00001 0.00000 -0.00014 -0.00014 2.06122 R16 2.06626 0.00001 0.00000 0.00028 0.00028 2.06654 R17 2.06034 -0.00000 0.00000 -0.00003 -0.00003 2.06030 R18 2.06078 -0.00000 0.00000 -0.00012 -0.00012 2.06067 R19 2.06238 -0.00000 0.00000 -0.00011 -0.00011 2.06227 R20 2.06402 0.00001 0.00000 -0.00006 -0.00006 2.06396 A1 1.97245 -0.00004 0.00000 -0.00411 -0.00413 1.96832 A2 1.89648 -0.00000 0.00000 0.00043 0.00041 1.89689 A3 1.84542 0.00001 0.00000 0.00335 0.00336 1.84878 A4 1.96046 -0.00001 0.00000 -0.00265 -0.00265 1.95781 A5 1.94697 0.00003 0.00000 0.00017 0.00017 1.94714 A6 1.83332 0.00002 0.00000 0.00371 0.00371 1.83702 A7 2.14786 0.00010 0.00000 -0.00119 -0.00124 2.14662 A8 1.96780 0.00007 0.00000 -0.00354 -0.00355 1.96425 A9 2.07578 -0.00000 0.00000 0.00089 0.00082 2.07660 A10 1.02290 -0.00014 0.00000 0.01992 0.01993 1.04283 A11 2.05697 -0.00010 0.00000 -0.00120 -0.00129 2.05568 A12 1.76577 0.00005 0.00000 0.00242 0.00246 1.76823 A13 2.15084 -0.00007 0.00000 0.00051 0.00045 2.15129 A14 2.05468 0.00006 0.00000 0.00075 0.00067 2.05535 A15 2.07629 0.00001 0.00000 -0.00019 -0.00027 2.07602 A16 1.94993 0.00001 0.00000 0.00014 0.00013 1.95006 A17 1.79129 -0.00001 0.00000 -0.00518 -0.00518 1.78611 A18 1.95483 -0.00001 0.00000 0.00265 0.00265 1.95747 A19 1.89749 -0.00000 0.00000 -0.00073 -0.00074 1.89675 A20 1.97708 0.00001 0.00000 0.00262 0.00261 1.97970 A21 1.88163 -0.00000 0.00000 -0.00043 -0.00042 1.88121 A22 1.96023 0.00000 0.00000 -0.00360 -0.00365 1.95658 A23 1.89994 -0.00002 0.00000 -0.00092 -0.00091 1.89903 A24 1.89642 0.00002 0.00000 0.00157 0.00158 1.89801 A25 1.92053 -0.00000 0.00000 -0.00051 -0.00051 1.92003 A26 1.92329 0.00000 0.00000 0.00312 0.00313 1.92642 A27 1.86049 0.00001 0.00000 0.00055 0.00054 1.86103 A28 1.95387 -0.00003 0.00000 -0.00350 -0.00354 1.95033 A29 1.90302 0.00000 0.00000 -0.00000 0.00001 1.90303 A30 1.90711 0.00001 0.00000 0.00165 0.00166 1.90877 A31 1.90832 0.00002 0.00000 -0.00036 -0.00035 1.90797 A32 1.92472 0.00000 0.00000 0.00193 0.00195 1.92667 A33 1.86453 -0.00000 0.00000 0.00044 0.00044 1.86497 A34 1.91340 -0.00002 0.00000 -0.00071 -0.00071 1.91269 A35 1.94383 0.00000 0.00000 0.00008 0.00008 1.94391 A36 1.93809 -0.00001 0.00000 -0.00019 -0.00019 1.93790 A37 1.88759 0.00001 0.00000 0.00031 0.00031 1.88790 A38 1.88673 0.00002 0.00000 0.00023 0.00023 1.88696 A39 1.89259 0.00001 0.00000 0.00031 0.00031 1.89290 D1 -0.19182 -0.00002 0.00000 0.00257 0.00257 -0.18925 D2 -1.34998 0.00009 0.00000 -0.01937 -0.01937 -1.36935 D3 2.87107 -0.00004 0.00000 -0.02037 -0.02037 2.85070 D4 1.99656 -0.00006 0.00000 -0.00349 -0.00349 1.99307 D5 0.83840 0.00005 0.00000 -0.02543 -0.02543 0.81297 D6 -1.22374 -0.00008 0.00000 -0.02643 -0.02643 -1.25017 D7 -2.32633 -0.00004 0.00000 0.00256 0.00256 -2.32377 D8 2.79870 0.00008 0.00000 -0.01938 -0.01938 2.77932 D9 0.73656 -0.00006 0.00000 -0.02038 -0.02038 0.71618 D10 0.70604 0.00003 0.00000 0.01229 0.01228 0.71832 D11 -1.40777 0.00002 0.00000 0.01500 0.01500 -1.39277 D12 2.84337 0.00001 0.00000 0.01355 0.01354 2.85691 D13 -1.44739 0.00007 0.00000 0.01695 0.01694 -1.43044 D14 2.72199 0.00006 0.00000 0.01966 0.01966 2.74165 D15 0.68994 0.00005 0.00000 0.01821 0.01820 0.70815 D16 2.78268 0.00003 0.00000 0.01389 0.01388 2.79656 D17 0.66887 0.00002 0.00000 0.01660 0.01660 0.68547 D18 -1.36317 0.00002 0.00000 0.01514 0.01514 -1.34804 D19 -0.03718 -0.00001 0.00000 -0.01675 -0.01674 -0.05393 D20 3.04737 0.00003 0.00000 0.00522 0.00523 3.05260 D21 1.67735 -0.00005 0.00000 -0.00940 -0.00938 1.66796 D22 -1.52128 -0.00001 0.00000 0.01257 0.01259 -1.50869 D23 -3.10087 0.00001 0.00000 0.00587 0.00585 -3.09502 D24 -0.01631 0.00004 0.00000 0.02784 0.02782 0.01151 D25 -0.25654 0.00001 0.00000 0.01374 0.01374 -0.24280 D26 1.77354 0.00000 0.00000 0.01008 0.01008 1.78362 D27 -2.49586 -0.00001 0.00000 0.00788 0.00787 -2.48798 D28 2.94275 -0.00003 0.00000 -0.00851 -0.00851 2.93425 D29 -1.31034 -0.00003 0.00000 -0.01218 -0.01217 -1.32252 D30 0.70344 -0.00005 0.00000 -0.01438 -0.01438 0.68906 D31 0.77312 0.00002 0.00000 0.00159 0.00159 0.77471 D32 -1.35813 0.00004 0.00000 0.00526 0.00526 -1.35287 D33 2.90541 0.00003 0.00000 0.00426 0.00425 2.90966 D34 -1.19133 0.00004 0.00000 0.00815 0.00815 -1.18317 D35 2.96061 0.00005 0.00000 0.01183 0.01183 2.97243 D36 0.94095 0.00005 0.00000 0.01082 0.01082 0.95177 D37 3.00054 0.00003 0.00000 0.00753 0.00753 3.00807 D38 0.86929 0.00005 0.00000 0.01120 0.01120 0.88049 D39 -1.15036 0.00004 0.00000 0.01020 0.01020 -1.14017 D40 -3.04395 -0.00000 0.00000 0.00474 0.00474 -3.03921 D41 -0.95560 -0.00000 0.00000 0.00471 0.00471 -0.95089 D42 1.15558 -0.00000 0.00000 0.00502 0.00503 1.16061 D43 1.01438 -0.00002 0.00000 0.00009 0.00008 1.01446 D44 3.10272 -0.00002 0.00000 0.00006 0.00005 3.10277 D45 -1.06928 -0.00002 0.00000 0.00037 0.00037 -1.06891 D46 -1.08597 -0.00003 0.00000 -0.00033 -0.00033 -1.08630 D47 1.00237 -0.00003 0.00000 -0.00036 -0.00036 1.00201 D48 3.11356 -0.00002 0.00000 -0.00004 -0.00004 3.11351 D49 -1.02237 -0.00004 0.00000 -0.01484 -0.01484 -1.03721 D50 1.08837 -0.00004 0.00000 -0.01736 -0.01736 1.07101 D51 3.13354 -0.00002 0.00000 -0.01590 -0.01590 3.11764 D52 1.09714 -0.00007 0.00000 -0.01882 -0.01882 1.07832 D53 -3.07530 -0.00007 0.00000 -0.02134 -0.02135 -3.09665 D54 -1.03013 -0.00005 0.00000 -0.01988 -0.01988 -1.05001 D55 -3.13933 -0.00006 0.00000 -0.01658 -0.01658 3.12727 D56 -1.02859 -0.00006 0.00000 -0.01910 -0.01910 -1.04770 D57 1.01658 -0.00004 0.00000 -0.01765 -0.01764 0.99894 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.036426 0.001800 NO RMS Displacement 0.008519 0.001200 NO Predicted change in Energy=-2.572933D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000233 0.030140 -0.041601 2 6 0 -0.007714 -0.093731 1.450927 3 6 0 1.151003 -0.072124 2.218393 4 6 0 2.523321 0.009364 1.629665 5 6 0 2.512859 -0.278465 0.120464 6 6 0 1.369123 0.443977 -0.595768 7 1 0 1.491272 1.523932 -0.474674 8 1 0 1.402389 0.240147 -1.666294 9 1 0 2.427060 -1.360145 -0.032264 10 1 0 3.473664 0.020935 -0.300193 11 1 0 2.783474 1.068153 1.784946 12 6 0 3.537198 -0.840965 2.405759 13 1 0 4.537973 -0.670707 2.007563 14 1 0 3.544301 -0.582479 3.465988 15 1 0 3.310460 -1.905148 2.310844 16 1 0 0.525380 -1.202814 1.860665 17 1 0 1.042305 -0.083431 3.299835 18 1 0 -0.960111 -0.109701 1.972522 19 1 0 -0.352669 -0.911413 -0.473392 20 1 0 -0.771360 0.765756 -0.285813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497681 0.000000 3 C 2.538169 1.389998 0.000000 4 C 3.026472 2.539432 1.495493 0.000000 5 C 2.536689 2.856142 2.509688 1.536438 0.000000 6 C 1.533695 2.524633 2.869397 2.544330 1.530700 7 H 2.154568 2.927752 3.148935 2.790570 2.155566 8 H 2.156333 3.437577 3.905317 3.488997 2.166705 9 H 2.796867 3.119581 2.890118 2.155651 1.095774 10 H 3.483055 3.898661 3.427345 2.151194 1.090751 11 H 3.487144 3.041754 2.037908 1.101283 2.158034 12 C 4.388453 3.746527 2.513991 1.534056 2.566758 13 H 5.028055 4.615843 3.445913 2.159658 2.795725 14 H 5.023833 4.112925 2.746785 2.182833 3.514089 15 H 4.498548 3.876978 2.834039 2.179208 2.842539 16 H 2.326923 1.296973 1.340833 2.348298 2.798713 17 H 3.502001 2.126290 1.086950 2.234164 3.508414 18 H 2.235735 1.085992 2.125716 3.502289 3.939559 19 H 1.094306 2.119103 3.195487 3.679945 2.994084 20 H 1.093676 2.082820 3.266278 3.885371 3.470094 6 7 8 9 10 6 C 0.000000 7 H 1.093567 0.000000 8 H 1.090266 1.753843 0.000000 9 H 2.166015 3.064201 2.506180 0.000000 10 H 2.166892 2.493857 2.490876 1.753438 0.000000 11 H 2.838623 2.642613 3.808418 3.053836 2.433276 12 C 3.919284 4.251523 4.723117 2.728720 2.840614 13 H 4.249877 4.501147 4.915157 3.015323 2.633792 14 H 4.720473 4.917388 5.621816 3.753766 3.814868 15 H 4.211362 4.777776 4.905166 2.562729 3.248684 16 H 3.075367 3.717781 3.910335 2.687809 3.854769 17 H 3.944705 4.126997 4.989670 3.827589 4.345412 18 H 3.511126 3.829727 4.352561 4.129856 4.984041 19 H 2.194681 3.054673 2.414401 2.850060 3.942092 20 H 2.186614 2.393742 2.628151 3.848848 4.309895 11 12 13 14 15 11 H 0.000000 12 C 2.144350 0.000000 13 H 2.480213 1.090457 0.000000 14 H 2.475751 1.091306 1.766967 0.000000 15 H 3.065094 1.092203 1.767092 1.771579 0.000000 16 H 3.203437 3.082063 4.050384 3.475019 2.907336 17 H 2.579283 2.756396 3.772870 2.556685 3.072667 18 H 3.928989 4.576924 5.526742 4.769034 4.644983 19 H 4.342137 4.839994 5.489212 5.550971 4.707227 20 H 4.125085 5.328207 5.959195 5.875260 5.526084 16 17 18 19 20 16 H 0.000000 17 H 1.895110 0.000000 18 H 1.847726 2.402524 0.000000 19 H 2.510718 4.107158 2.644659 0.000000 20 H 3.188129 4.106991 2.429430 1.738788 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 -1.933754 0.107988 0.205296 2 6 0 -1.052632 1.308555 0.046203 3 6 0 0.303542 1.218836 -0.245068 4 6 0 1.032889 -0.081434 -0.362758 5 6 0 0.209662 -1.248684 0.203338 6 6 0 -1.253418 -1.191416 -0.242938 7 1 0 -1.302126 -1.261829 -1.333148 8 1 0 -1.805233 -2.043897 0.153869 9 1 0 0.269191 -1.225113 1.297240 10 1 0 0.667078 -2.186654 -0.114026 11 1 0 1.117362 -0.205921 -1.453718 12 6 0 2.453316 -0.002008 0.211180 13 1 0 2.981095 -0.935066 0.011308 14 1 0 3.020222 0.813295 -0.241420 15 1 0 2.431251 0.150769 1.292419 16 1 0 -0.172802 1.408688 0.993837 17 1 0 0.844880 2.143914 -0.425743 18 1 0 -1.501572 2.297189 0.066999 19 1 0 -2.274824 0.058627 1.243920 20 1 0 -2.832153 0.314985 -0.383055 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3949690 2.2391723 1.6249113 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 319.2680074023 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 -1.933754 0.107988 0.205296 2 C 2 1.9255 1.100 -1.052632 1.308555 0.046203 3 C 3 1.9255 1.100 0.303542 1.218836 -0.245068 4 C 4 1.9255 1.100 1.032889 -0.081434 -0.362758 5 C 5 1.9255 1.100 0.209662 -1.248684 0.203338 6 C 6 1.9255 1.100 -1.253418 -1.191416 -0.242938 7 H 7 1.4430 1.100 -1.302126 -1.261829 -1.333148 8 H 8 1.4430 1.100 -1.805233 -2.043897 0.153869 9 H 9 1.4430 1.100 0.269191 -1.225113 1.297240 10 H 10 1.4430 1.100 0.667078 -2.186654 -0.114026 11 H 11 1.4430 1.100 1.117362 -0.205921 -1.453718 12 C 12 1.9255 1.100 2.453316 -0.002008 0.211180 13 H 13 1.4430 1.100 2.981095 -0.935066 0.011308 14 H 14 1.4430 1.100 3.020222 0.813295 -0.241420 15 H 15 1.4430 1.100 2.431251 0.150769 1.292419 16 H 16 1.4430 1.100 -0.172802 1.408688 0.993837 17 H 17 1.4430 1.100 0.844880 2.143914 -0.425743 18 H 18 1.4430 1.100 -1.501572 2.297189 0.066999 19 H 19 1.4430 1.100 -2.274824 0.058627 1.243920 20 H 20 1.4430 1.100 -2.832153 0.314985 -0.383055 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.11D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000136 0.000240 0.000055 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= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1064 505. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 5.74D-14 for 1177 1146. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.431727594 A.U. after 9 cycles NFock= 9 Conv=0.48D-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 0.000066429 0.000036071 0.000057346 2 6 -0.000206505 0.000232732 -0.000120545 3 6 0.000191645 -0.000057025 0.000063460 4 6 0.000012196 0.000022952 0.000013908 5 6 0.000028664 0.000025599 0.000027075 6 6 -0.000031431 0.000003580 -0.000029514 7 1 0.000015498 0.000000555 -0.000031411 8 1 0.000003300 -0.000008112 0.000003015 9 1 0.000025925 0.000001769 -0.000006186 10 1 0.000001759 0.000028583 0.000017927 11 1 0.000018502 -0.000002827 0.000031730 12 6 -0.000010097 -0.000016464 0.000019523 13 1 -0.000009493 -0.000019764 -0.000004924 14 1 0.000006225 0.000005414 0.000004677 15 1 -0.000016431 -0.000004122 0.000013797 16 1 0.000001668 -0.000383190 -0.000006083 17 1 -0.000032953 0.000109483 0.000007223 18 1 -0.000022395 0.000006664 -0.000027521 19 1 -0.000019478 0.000010960 -0.000018858 20 1 -0.000023029 0.000007141 -0.000014640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383190 RMS 0.000075123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330223 RMS 0.000047655 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 7 8 9 10 11 12 13 14 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00029 0.00196 0.00311 0.00428 0.00895 Eigenvalues --- 0.01631 0.02740 0.02861 0.03219 0.03751 Eigenvalues --- 0.03903 0.03926 0.04106 0.04314 0.04484 Eigenvalues --- 0.04593 0.04916 0.05440 0.05621 0.06089 Eigenvalues --- 0.07130 0.07204 0.08020 0.09116 0.10258 Eigenvalues --- 0.10592 0.11934 0.12322 0.12399 0.14966 Eigenvalues --- 0.15571 0.17639 0.18489 0.20756 0.21441 Eigenvalues --- 0.24436 0.24693 0.25808 0.27449 0.29889 Eigenvalues --- 0.30842 0.32477 0.32610 0.32736 0.32840 Eigenvalues --- 0.33488 0.33646 0.33813 0.33935 0.34224 Eigenvalues --- 0.34487 0.35120 0.35300 0.46195 Eigenvectors required to have negative eigenvalues: R6 D24 A10 D6 D5 1 -0.38501 0.33999 0.28322 -0.24746 -0.24577 D19 D3 D25 D2 D9 1 -0.24062 -0.20980 0.20974 -0.20811 -0.19240 RFO step: Lambda0=8.742419022D-06 Lambda=-2.75654072D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01120126 RMS(Int)= 0.00022141 Iteration 2 RMS(Cart)= 0.00021841 RMS(Int)= 0.00009098 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83021 -0.00003 0.00000 0.00918 0.00923 2.83944 R2 2.89826 0.00001 0.00000 0.00006 0.00006 2.89832 R3 2.06794 0.00001 0.00000 -0.00100 -0.00100 2.06694 R4 2.06675 0.00002 0.00000 -0.00143 -0.00143 2.06531 R5 2.62672 0.00023 0.00000 0.00184 0.00189 2.62860 R6 2.45092 0.00033 0.00000 -0.06391 -0.06391 2.38701 R7 2.05223 0.00001 0.00000 -0.00011 -0.00011 2.05212 R8 2.82607 0.00003 0.00000 -0.00964 -0.00963 2.81644 R9 2.05404 0.00001 0.00000 0.00025 0.00025 2.05429 R10 2.90345 0.00001 0.00000 -0.00007 -0.00012 2.90333 R11 2.08112 0.00001 0.00000 0.00269 0.00269 2.08381 R12 2.89895 0.00001 0.00000 0.00145 0.00145 2.90039 R13 2.89260 0.00004 0.00000 0.00012 0.00008 2.89268 R14 2.07071 -0.00000 0.00000 -0.00008 -0.00008 2.07064 R15 2.06122 -0.00000 0.00000 -0.00016 -0.00016 2.06106 R16 2.06654 -0.00001 0.00000 0.00027 0.00027 2.06681 R17 2.06030 -0.00000 0.00000 0.00004 0.00004 2.06035 R18 2.06067 -0.00000 0.00000 -0.00024 -0.00024 2.06042 R19 2.06227 0.00000 0.00000 -0.00025 -0.00025 2.06202 R20 2.06396 -0.00000 0.00000 -0.00027 -0.00027 2.06369 A1 1.96832 0.00003 0.00000 -0.00401 -0.00396 1.96436 A2 1.89689 -0.00003 0.00000 0.00138 0.00133 1.89822 A3 1.84878 0.00001 0.00000 0.00493 0.00491 1.85369 A4 1.95781 0.00002 0.00000 -0.00380 -0.00380 1.95401 A5 1.94714 -0.00002 0.00000 -0.00269 -0.00271 1.94442 A6 1.83702 -0.00001 0.00000 0.00535 0.00534 1.84237 A7 2.14662 -0.00006 0.00000 -0.00289 -0.00320 2.14342 A8 1.96425 -0.00010 0.00000 -0.00718 -0.00718 1.95706 A9 2.07660 0.00000 0.00000 -0.00027 -0.00072 2.07588 A10 1.04283 0.00016 0.00000 0.04931 0.04937 1.09220 A11 2.05568 0.00005 0.00000 -0.00156 -0.00210 2.05358 A12 1.76823 -0.00001 0.00000 0.00515 0.00538 1.77361 A13 2.15129 0.00002 0.00000 0.00301 0.00279 2.15408 A14 2.05535 -0.00003 0.00000 -0.00071 -0.00101 2.05434 A15 2.07602 0.00001 0.00000 -0.00100 -0.00129 2.07473 A16 1.95006 -0.00002 0.00000 0.00368 0.00360 1.95366 A17 1.78611 0.00001 0.00000 -0.01034 -0.01031 1.77579 A18 1.95747 0.00001 0.00000 0.00420 0.00418 1.96166 A19 1.89675 0.00000 0.00000 0.00011 0.00012 1.89688 A20 1.97970 0.00001 0.00000 0.00319 0.00319 1.98289 A21 1.88121 -0.00001 0.00000 -0.00267 -0.00268 1.87854 A22 1.95658 0.00002 0.00000 -0.00018 -0.00031 1.95628 A23 1.89903 -0.00001 0.00000 -0.00184 -0.00181 1.89721 A24 1.89801 -0.00000 0.00000 0.00012 0.00016 1.89817 A25 1.92003 0.00000 0.00000 -0.00026 -0.00022 1.91981 A26 1.92642 -0.00001 0.00000 0.00176 0.00179 1.92821 A27 1.86103 0.00000 0.00000 0.00039 0.00037 1.86140 A28 1.95033 0.00003 0.00000 -0.00055 -0.00056 1.94977 A29 1.90303 -0.00000 0.00000 0.00043 0.00043 1.90346 A30 1.90877 -0.00001 0.00000 0.00138 0.00139 1.91016 A31 1.90797 -0.00002 0.00000 -0.00036 -0.00037 1.90760 A32 1.92667 0.00001 0.00000 -0.00053 -0.00052 1.92615 A33 1.86497 0.00000 0.00000 -0.00035 -0.00036 1.86461 A34 1.91269 -0.00001 0.00000 -0.00149 -0.00149 1.91120 A35 1.94391 0.00001 0.00000 0.00039 0.00039 1.94430 A36 1.93790 -0.00000 0.00000 -0.00089 -0.00089 1.93701 A37 1.88790 0.00000 0.00000 0.00072 0.00072 1.88861 A38 1.88696 0.00000 0.00000 0.00036 0.00036 1.88732 A39 1.89290 0.00000 0.00000 0.00097 0.00097 1.89387 D1 -0.18925 0.00004 0.00000 0.01721 0.01717 -0.17208 D2 -1.36935 -0.00010 0.00000 -0.03791 -0.03793 -1.40728 D3 2.85070 -0.00000 0.00000 -0.03869 -0.03868 2.81202 D4 1.99307 0.00006 0.00000 0.01049 0.01046 2.00352 D5 0.81297 -0.00008 0.00000 -0.04464 -0.04465 0.76832 D6 -1.25017 0.00002 0.00000 -0.04541 -0.04539 -1.29556 D7 -2.32377 0.00004 0.00000 0.01964 0.01961 -2.30416 D8 2.77932 -0.00010 0.00000 -0.03549 -0.03549 2.74383 D9 0.71618 -0.00000 0.00000 -0.03626 -0.03624 0.67994 D10 0.71832 -0.00004 0.00000 0.00449 0.00447 0.72278 D11 -1.39277 -0.00003 0.00000 0.00500 0.00500 -1.38777 D12 2.85691 -0.00002 0.00000 0.00441 0.00440 2.86131 D13 -1.43044 -0.00003 0.00000 0.00863 0.00860 -1.42185 D14 2.74165 -0.00002 0.00000 0.00914 0.00913 2.75078 D15 0.70815 -0.00001 0.00000 0.00855 0.00854 0.71668 D16 2.79656 -0.00002 0.00000 0.00617 0.00616 2.80272 D17 0.68547 -0.00001 0.00000 0.00669 0.00669 0.69216 D18 -1.34804 0.00000 0.00000 0.00609 0.00610 -1.34194 D19 -0.05393 -0.00001 0.00000 -0.04104 -0.04104 -0.09497 D20 3.05260 -0.00005 0.00000 0.00295 0.00296 3.05557 D21 1.66796 -0.00002 0.00000 -0.02088 -0.02081 1.64716 D22 -1.50869 -0.00006 0.00000 0.02311 0.02320 -1.48549 D23 -3.09502 0.00003 0.00000 0.01416 0.01406 -3.08097 D24 0.01151 -0.00001 0.00000 0.05815 0.05806 0.06957 D25 -0.24280 -0.00001 0.00000 0.03806 0.03809 -0.20471 D26 1.78362 -0.00001 0.00000 0.03411 0.03412 1.81774 D27 -2.48798 -0.00001 0.00000 0.02710 0.02711 -2.46088 D28 2.93425 0.00003 0.00000 -0.00643 -0.00641 2.92784 D29 -1.32252 0.00003 0.00000 -0.01038 -0.01038 -1.33289 D30 0.68906 0.00003 0.00000 -0.01738 -0.01739 0.67167 D31 0.77471 -0.00000 0.00000 -0.01533 -0.01533 0.75938 D32 -1.35287 -0.00001 0.00000 -0.01361 -0.01360 -1.36647 D33 2.90966 -0.00001 0.00000 -0.01314 -0.01315 2.89651 D34 -1.18317 -0.00001 0.00000 -0.00494 -0.00493 -1.18810 D35 2.97243 -0.00001 0.00000 -0.00322 -0.00321 2.96923 D36 0.95177 -0.00001 0.00000 -0.00275 -0.00275 0.94902 D37 3.00807 -0.00000 0.00000 -0.00368 -0.00367 3.00440 D38 0.88049 -0.00001 0.00000 -0.00196 -0.00195 0.87855 D39 -1.14017 -0.00000 0.00000 -0.00149 -0.00149 -1.14166 D40 -3.03921 -0.00002 0.00000 0.01352 0.01351 -3.02570 D41 -0.95089 -0.00002 0.00000 0.01369 0.01368 -0.93721 D42 1.16061 -0.00002 0.00000 0.01458 0.01457 1.17518 D43 1.01446 -0.00001 0.00000 0.00209 0.00210 1.01656 D44 3.10277 -0.00001 0.00000 0.00226 0.00227 3.10505 D45 -1.06891 -0.00001 0.00000 0.00316 0.00317 -1.06574 D46 -1.08630 -0.00001 0.00000 0.00180 0.00181 -1.08450 D47 1.00201 -0.00001 0.00000 0.00197 0.00197 1.00398 D48 3.11351 -0.00001 0.00000 0.00287 0.00287 3.11638 D49 -1.03721 0.00001 0.00000 -0.00503 -0.00501 -1.04222 D50 1.07101 0.00001 0.00000 -0.00508 -0.00508 1.06593 D51 3.11764 0.00000 0.00000 -0.00604 -0.00604 3.11161 D52 1.07832 0.00001 0.00000 -0.00767 -0.00767 1.07065 D53 -3.09665 0.00001 0.00000 -0.00772 -0.00774 -3.10439 D54 -1.05001 0.00000 0.00000 -0.00869 -0.00870 -1.05871 D55 3.12727 0.00001 0.00000 -0.00629 -0.00626 3.12101 D56 -1.04770 0.00001 0.00000 -0.00634 -0.00633 -1.05403 D57 0.99894 0.00000 0.00000 -0.00730 -0.00729 0.99165 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.075065 0.001800 NO RMS Displacement 0.011136 0.001200 NO Predicted change in Energy= 3.100600D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000049 0.020759 -0.042271 2 6 0 -0.003710 -0.105442 1.454981 3 6 0 1.158063 -0.056163 2.218348 4 6 0 2.525453 0.007955 1.628932 5 6 0 2.513576 -0.276376 0.119142 6 6 0 1.366881 0.445103 -0.593407 7 1 0 1.484113 1.524925 -0.465178 8 1 0 1.402935 0.248654 -1.665246 9 1 0 2.428418 -1.358005 -0.034025 10 1 0 3.473730 0.024239 -0.301910 11 1 0 2.788522 1.067113 1.786847 12 6 0 3.538066 -0.843560 2.406887 13 1 0 4.539115 -0.671319 2.010590 14 1 0 3.542405 -0.587072 3.467477 15 1 0 3.311880 -1.907386 2.308376 16 1 0 0.485658 -1.204058 1.841139 17 1 0 1.053089 -0.073964 3.300204 18 1 0 -0.953587 -0.092127 1.981111 19 1 0 -0.340402 -0.924021 -0.475747 20 1 0 -0.773996 0.752029 -0.288678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502566 0.000000 3 C 2.541169 1.390997 0.000000 4 C 3.028406 2.537673 1.490395 0.000000 5 C 2.536267 2.854892 2.508500 1.536376 0.000000 6 C 1.533727 2.525374 2.863711 2.544048 1.530741 7 H 2.155018 2.925530 3.131686 2.787631 2.155437 8 H 2.157394 3.440909 3.903227 3.488495 2.166385 9 H 2.792581 3.114691 2.895130 2.154226 1.095734 10 H 3.483470 3.898213 3.423517 2.151196 1.090665 11 H 3.495233 3.046568 2.026409 1.102705 2.159120 12 C 4.389041 3.741005 2.513952 1.534821 2.570030 13 H 5.029635 4.611527 3.442832 2.159146 2.799351 14 H 5.023621 4.105732 2.743587 2.183688 3.516584 15 H 4.495793 3.868904 2.841489 2.179137 2.844332 16 H 2.298547 1.263153 1.382779 2.382178 2.817502 17 H 3.505740 2.126655 1.087083 2.228838 3.506158 18 H 2.239654 1.085935 2.125239 3.498252 3.939808 19 H 1.093778 2.123945 3.202612 3.675783 2.986390 20 H 1.092917 2.090202 3.266682 3.888090 3.468727 6 7 8 9 10 6 C 0.000000 7 H 1.093710 0.000000 8 H 1.090289 1.753745 0.000000 9 H 2.165864 3.064129 2.508755 0.000000 10 H 2.168158 2.497456 2.489426 1.753578 0.000000 11 H 2.841403 2.642478 3.808763 3.053924 2.433106 12 C 3.921283 4.251729 4.725885 2.730206 2.845135 13 H 4.253266 4.503993 4.918715 3.017787 2.639414 14 H 4.721130 4.915574 5.623221 3.754440 3.819252 15 H 4.211599 4.776410 4.907367 2.563039 3.251301 16 H 3.069740 3.709900 3.904678 2.704488 3.876847 17 H 3.940572 4.113433 4.988203 3.828495 4.341010 18 H 3.507325 3.813341 4.354910 4.135357 4.982655 19 H 2.191611 3.053900 2.414394 2.837221 3.934084 20 H 2.184129 2.393236 2.624377 3.843507 4.309644 11 12 13 14 15 11 H 0.000000 12 C 2.144047 0.000000 13 H 2.477254 1.090329 0.000000 14 H 2.475719 1.091172 1.767214 0.000000 15 H 3.064888 1.092058 1.767101 1.771972 0.000000 16 H 3.234864 3.125256 4.091826 3.517009 2.949663 17 H 2.569831 2.750528 3.764614 2.547146 3.073645 18 H 3.922365 4.573935 5.523234 4.761113 4.647201 19 H 4.344434 4.833070 5.482282 5.544252 4.696542 20 H 4.135048 5.329715 5.961687 5.876497 5.523727 16 17 18 19 20 16 H 0.000000 17 H 1.930793 0.000000 18 H 1.824118 2.401476 0.000000 19 H 2.475632 4.113663 2.665369 0.000000 20 H 3.154224 4.111032 2.428331 1.741305 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 -1.934107 0.108625 0.210937 2 6 0 -1.046074 1.310650 0.055256 3 6 0 0.305189 1.213642 -0.260262 4 6 0 1.033831 -0.082662 -0.360028 5 6 0 0.207404 -1.250226 0.200564 6 6 0 -1.254899 -1.187775 -0.247694 7 1 0 -1.301414 -1.248720 -1.338714 8 1 0 -1.807461 -2.043888 0.140220 9 1 0 0.265237 -1.228230 1.294549 10 1 0 0.664365 -2.187997 -0.117747 11 1 0 1.123994 -0.206014 -1.452096 12 6 0 2.453550 -0.001388 0.217439 13 1 0 2.982573 -0.933140 0.015472 14 1 0 3.019706 0.816358 -0.231353 15 1 0 2.427859 0.147347 1.299015 16 1 0 -0.218238 1.416717 1.003408 17 1 0 0.851351 2.137481 -0.433407 18 1 0 -1.496185 2.298868 0.046294 19 1 0 -2.267426 0.049872 1.251032 20 1 0 -2.833726 0.316149 -0.373943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3932125 2.2378953 1.6261095 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 319.2414107259 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 -1.934107 0.108625 0.210937 2 C 2 1.9255 1.100 -1.046074 1.310650 0.055256 3 C 3 1.9255 1.100 0.305189 1.213642 -0.260262 4 C 4 1.9255 1.100 1.033831 -0.082662 -0.360028 5 C 5 1.9255 1.100 0.207404 -1.250226 0.200564 6 C 6 1.9255 1.100 -1.254899 -1.187775 -0.247694 7 H 7 1.4430 1.100 -1.301414 -1.248720 -1.338714 8 H 8 1.4430 1.100 -1.807461 -2.043888 0.140220 9 H 9 1.4430 1.100 0.265237 -1.228230 1.294549 10 H 10 1.4430 1.100 0.664365 -2.187997 -0.117747 11 H 11 1.4430 1.100 1.123994 -0.206014 -1.452096 12 C 12 1.9255 1.100 2.453550 -0.001388 0.217439 13 H 13 1.4430 1.100 2.982573 -0.933140 0.015472 14 H 14 1.4430 1.100 3.019706 0.816358 -0.231353 15 H 15 1.4430 1.100 2.427859 0.147347 1.299015 16 H 16 1.4430 1.100 -0.218238 1.416717 1.003408 17 H 17 1.4430 1.100 0.851351 2.137481 -0.433407 18 H 18 1.4430 1.100 -1.496185 2.298868 0.046294 19 H 19 1.4430 1.100 -2.267426 0.049872 1.251032 20 H 20 1.4430 1.100 -2.833726 0.316149 -0.373943 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.10D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000283 0.000434 0.000330 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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1379. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1269 6. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1379. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-14 for 1169 1144. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.431733652 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 0.000227790 -0.000107400 0.000016610 2 6 -0.000304086 0.000770472 -0.000239657 3 6 0.000753307 -0.000137839 0.000242652 4 6 -0.000174340 0.000214467 0.000045161 5 6 -0.000027103 -0.000011189 0.000014922 6 6 0.000028342 0.000031702 0.000008324 7 1 0.000033875 0.000010257 -0.000036897 8 1 -0.000023861 -0.000049538 0.000012066 9 1 0.000050154 0.000015900 -0.000062180 10 1 0.000005168 0.000061300 0.000034937 11 1 0.000041610 0.000046007 0.000030468 12 6 -0.000003886 -0.000006775 -0.000002380 13 1 -0.000001551 -0.000023155 -0.000001196 14 1 0.000007100 0.000011058 0.000005976 15 1 -0.000050903 0.000008807 0.000024270 16 1 -0.000411237 -0.001088018 -0.000034258 17 1 0.000027625 0.000315723 0.000043209 18 1 -0.000032835 -0.000141431 0.000001348 19 1 -0.000080308 0.000065455 -0.000102513 20 1 -0.000064862 0.000014195 -0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088018 RMS 0.000225956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000778481 RMS 0.000153321 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 5 7 8 9 10 11 12 13 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00118 0.00179 0.00258 0.00433 0.00853 Eigenvalues --- 0.01593 0.02739 0.02840 0.03217 0.03745 Eigenvalues --- 0.03900 0.03927 0.04074 0.04236 0.04484 Eigenvalues --- 0.04592 0.04913 0.05452 0.05627 0.06074 Eigenvalues --- 0.07127 0.07206 0.08012 0.09087 0.10239 Eigenvalues --- 0.10471 0.11925 0.12314 0.12397 0.14964 Eigenvalues --- 0.15564 0.17614 0.18434 0.20158 0.20805 Eigenvalues --- 0.24401 0.24687 0.25721 0.27446 0.29887 Eigenvalues --- 0.30775 0.32475 0.32602 0.32734 0.32840 Eigenvalues --- 0.33487 0.33646 0.33813 0.33934 0.34219 Eigenvalues --- 0.34486 0.35120 0.35299 0.45729 Eigenvectors required to have negative eigenvalues: R6 D24 A10 D5 D19 1 -0.38507 0.33378 0.33021 -0.26818 -0.24464 D6 D2 D8 D3 D25 1 -0.24123 -0.24070 -0.21791 -0.21375 0.20378 RFO step: Lambda0=2.871927556D-05 Lambda=-2.45585658D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01009877 RMS(Int)= 0.00018009 Iteration 2 RMS(Cart)= 0.00018532 RMS(Int)= 0.00007544 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83944 0.00008 0.00000 -0.00873 -0.00870 2.83074 R2 2.89832 0.00001 0.00000 -0.00006 -0.00007 2.89825 R3 2.06694 0.00001 0.00000 0.00097 0.00097 2.06791 R4 2.06531 0.00005 0.00000 0.00138 0.00138 2.06670 R5 2.62860 0.00077 0.00000 -0.00126 -0.00122 2.62738 R6 2.38701 0.00078 0.00000 0.06110 0.06110 2.44811 R7 2.05212 0.00003 0.00000 0.00013 0.00013 2.05225 R8 2.81644 -0.00010 0.00000 0.00846 0.00847 2.82491 R9 2.05429 0.00004 0.00000 -0.00018 -0.00018 2.05411 R10 2.90333 0.00004 0.00000 0.00018 0.00014 2.90347 R11 2.08381 0.00006 0.00000 -0.00236 -0.00236 2.08145 R12 2.90039 -0.00002 0.00000 -0.00113 -0.00113 2.89926 R13 2.89268 -0.00007 0.00000 0.00019 0.00015 2.89283 R14 2.07064 -0.00001 0.00000 0.00004 0.00004 2.07068 R15 2.06106 0.00000 0.00000 0.00016 0.00016 2.06122 R16 2.06681 0.00000 0.00000 -0.00027 -0.00027 2.06654 R17 2.06035 -0.00000 0.00000 -0.00003 -0.00003 2.06032 R18 2.06042 0.00000 0.00000 0.00024 0.00024 2.06066 R19 2.06202 0.00000 0.00000 0.00021 0.00021 2.06223 R20 2.06369 -0.00001 0.00000 0.00024 0.00024 2.06393 A1 1.96436 0.00009 0.00000 0.00393 0.00396 1.96832 A2 1.89822 -0.00003 0.00000 -0.00117 -0.00121 1.89700 A3 1.85369 -0.00001 0.00000 -0.00438 -0.00439 1.84930 A4 1.95401 0.00003 0.00000 0.00340 0.00340 1.95741 A5 1.94442 -0.00007 0.00000 0.00253 0.00252 1.94694 A6 1.84237 -0.00003 0.00000 -0.00532 -0.00532 1.83704 A7 2.14342 -0.00026 0.00000 0.00305 0.00281 2.14624 A8 1.95706 -0.00033 0.00000 0.00670 0.00670 1.96376 A9 2.07588 0.00009 0.00000 0.00099 0.00063 2.07652 A10 1.09220 0.00067 0.00000 -0.04407 -0.04402 1.04818 A11 2.05358 0.00015 0.00000 0.00246 0.00202 2.05560 A12 1.77361 -0.00017 0.00000 -0.00508 -0.00490 1.76871 A13 2.15408 0.00002 0.00000 -0.00209 -0.00230 2.15178 A14 2.05434 0.00005 0.00000 0.00100 0.00072 2.05506 A15 2.07473 -0.00007 0.00000 0.00141 0.00113 2.07586 A16 1.95366 0.00006 0.00000 -0.00258 -0.00262 1.95104 A17 1.77579 0.00003 0.00000 0.00922 0.00923 1.78502 A18 1.96166 -0.00008 0.00000 -0.00407 -0.00409 1.95757 A19 1.89688 -0.00002 0.00000 0.00025 0.00025 1.89713 A20 1.98289 0.00000 0.00000 -0.00314 -0.00315 1.97974 A21 1.87854 0.00001 0.00000 0.00210 0.00210 1.88064 A22 1.95628 -0.00005 0.00000 0.00132 0.00123 1.95750 A23 1.89721 0.00005 0.00000 0.00157 0.00160 1.89881 A24 1.89817 -0.00001 0.00000 -0.00055 -0.00052 1.89765 A25 1.91981 0.00002 0.00000 0.00012 0.00015 1.91996 A26 1.92821 -0.00001 0.00000 -0.00213 -0.00211 1.92611 A27 1.86140 -0.00001 0.00000 -0.00037 -0.00038 1.86102 A28 1.94977 0.00014 0.00000 0.00110 0.00108 1.95085 A29 1.90346 -0.00002 0.00000 -0.00030 -0.00030 1.90316 A30 1.91016 -0.00008 0.00000 -0.00151 -0.00150 1.90866 A31 1.90760 -0.00010 0.00000 0.00049 0.00048 1.90808 A32 1.92615 0.00002 0.00000 0.00002 0.00003 1.92618 A33 1.86461 0.00003 0.00000 0.00017 0.00016 1.86477 A34 1.91120 0.00002 0.00000 0.00121 0.00121 1.91240 A35 1.94430 0.00000 0.00000 -0.00037 -0.00037 1.94393 A36 1.93701 -0.00004 0.00000 0.00081 0.00081 1.93782 A37 1.88861 -0.00000 0.00000 -0.00058 -0.00058 1.88803 A38 1.88732 0.00002 0.00000 -0.00036 -0.00036 1.88696 A39 1.89387 0.00001 0.00000 -0.00076 -0.00076 1.89311 D1 -0.17208 0.00014 0.00000 -0.01662 -0.01666 -0.18874 D2 -1.40728 -0.00043 0.00000 0.03234 0.03233 -1.37495 D3 2.81202 0.00001 0.00000 0.03290 0.03289 2.84491 D4 2.00352 0.00023 0.00000 -0.01035 -0.01038 1.99315 D5 0.76832 -0.00034 0.00000 0.03862 0.03861 0.80693 D6 -1.29556 0.00010 0.00000 0.03917 0.03917 -1.25639 D7 -2.30416 0.00018 0.00000 -0.01919 -0.01921 -2.32336 D8 2.74383 -0.00039 0.00000 0.02978 0.02978 2.77361 D9 0.67994 0.00005 0.00000 0.03033 0.03034 0.71029 D10 0.72278 -0.00006 0.00000 -0.00460 -0.00462 0.71817 D11 -1.38777 -0.00002 0.00000 -0.00571 -0.00571 -1.39349 D12 2.86131 -0.00000 0.00000 -0.00489 -0.00490 2.85642 D13 -1.42185 -0.00012 0.00000 -0.00857 -0.00859 -1.43044 D14 2.75078 -0.00008 0.00000 -0.00968 -0.00969 2.74110 D15 0.71668 -0.00006 0.00000 -0.00886 -0.00887 0.70781 D16 2.80272 -0.00007 0.00000 -0.00577 -0.00578 2.79694 D17 0.69216 -0.00002 0.00000 -0.00688 -0.00688 0.68528 D18 -1.34194 -0.00000 0.00000 -0.00606 -0.00606 -1.34800 D19 -0.09497 -0.00003 0.00000 0.03777 0.03776 -0.05721 D20 3.05557 -0.00018 0.00000 -0.00500 -0.00499 3.05058 D21 1.64716 0.00004 0.00000 0.02006 0.02012 1.66728 D22 -1.48549 -0.00011 0.00000 -0.02271 -0.02263 -1.50812 D23 -3.08097 0.00011 0.00000 -0.01103 -0.01111 -3.09208 D24 0.06957 -0.00005 0.00000 -0.05379 -0.05386 0.01571 D25 -0.20471 -0.00008 0.00000 -0.03293 -0.03291 -0.23761 D26 1.81774 -0.00006 0.00000 -0.02868 -0.02867 1.78908 D27 -2.46088 -0.00007 0.00000 -0.02288 -0.02288 -2.48375 D28 2.92784 0.00007 0.00000 0.01031 0.01032 2.93816 D29 -1.33289 0.00009 0.00000 0.01456 0.01456 -1.31833 D30 0.67167 0.00008 0.00000 0.02036 0.02035 0.69202 D31 0.75938 0.00007 0.00000 0.01074 0.01075 0.77013 D32 -1.36647 0.00003 0.00000 0.00865 0.00866 -1.35781 D33 2.89651 0.00002 0.00000 0.00854 0.00853 2.90504 D34 -1.18810 0.00001 0.00000 0.00090 0.00091 -1.18719 D35 2.96923 -0.00002 0.00000 -0.00119 -0.00118 2.96805 D36 0.94902 -0.00004 0.00000 -0.00130 -0.00131 0.94772 D37 3.00440 0.00002 0.00000 0.00008 0.00009 3.00450 D38 0.87855 -0.00002 0.00000 -0.00201 -0.00200 0.87655 D39 -1.14166 -0.00003 0.00000 -0.00212 -0.00213 -1.14378 D40 -3.02570 -0.00001 0.00000 -0.01897 -0.01897 -3.04467 D41 -0.93721 -0.00001 0.00000 -0.01915 -0.01915 -0.95636 D42 1.17518 -0.00002 0.00000 -0.01980 -0.01981 1.15538 D43 1.01656 -0.00003 0.00000 -0.00903 -0.00903 1.00753 D44 3.10505 -0.00003 0.00000 -0.00921 -0.00921 3.09584 D45 -1.06574 -0.00004 0.00000 -0.00986 -0.00987 -1.07561 D46 -1.08450 -0.00001 0.00000 -0.00884 -0.00884 -1.09334 D47 1.00398 -0.00001 0.00000 -0.00901 -0.00901 0.99497 D48 3.11638 -0.00002 0.00000 -0.00967 -0.00967 3.10671 D49 -1.04222 -0.00002 0.00000 0.00732 0.00733 -1.03489 D50 1.06593 -0.00001 0.00000 0.00798 0.00798 1.07391 D51 3.11161 -0.00003 0.00000 0.00848 0.00848 3.12009 D52 1.07065 0.00003 0.00000 0.01028 0.01029 1.08094 D53 -3.10439 0.00004 0.00000 0.01094 0.01093 -3.09345 D54 -1.05871 0.00002 0.00000 0.01145 0.01144 -1.04727 D55 3.12101 0.00003 0.00000 0.00862 0.00864 3.12965 D56 -1.05403 0.00004 0.00000 0.00928 0.00929 -1.04474 D57 0.99165 0.00002 0.00000 0.00978 0.00979 1.00144 Item Value Threshold Converged? Maximum Force 0.000778 0.000450 NO RMS Force 0.000153 0.000300 YES Maximum Displacement 0.066535 0.001800 NO RMS Displacement 0.010164 0.001200 NO Predicted change in Energy= 2.397402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000343 0.028340 -0.041598 2 6 0 -0.007465 -0.094955 1.451261 3 6 0 1.151728 -0.070534 2.218561 4 6 0 2.523598 0.009475 1.630151 5 6 0 2.514071 -0.275724 0.120430 6 6 0 1.368589 0.444122 -0.595881 7 1 0 1.488846 1.524420 -0.475949 8 1 0 1.402286 0.239398 -1.666232 9 1 0 2.431836 -1.357426 -0.033970 10 1 0 3.474120 0.027391 -0.299289 11 1 0 2.784698 1.067841 1.787917 12 6 0 3.536514 -0.842852 2.405635 13 1 0 4.536614 -0.677615 2.003658 14 1 0 3.547970 -0.581387 3.465072 15 1 0 3.305228 -1.906346 2.314237 16 1 0 0.520867 -1.204897 1.860129 17 1 0 1.043017 -0.079654 3.300059 18 1 0 -0.959746 -0.106741 1.973207 19 1 0 -0.350604 -0.914041 -0.473133 20 1 0 -0.772348 0.762467 -0.286694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497963 0.000000 3 C 2.538461 1.390351 0.000000 4 C 3.026865 2.539525 1.494876 0.000000 5 C 2.537230 2.856910 2.510027 1.536452 0.000000 6 C 1.533688 2.524860 2.869318 2.545227 1.530820 7 H 2.154659 2.928389 3.149272 2.793103 2.155753 8 H 2.156252 3.437726 3.905184 3.489463 2.166467 9 H 2.798671 3.122489 2.892865 2.155490 1.095756 10 H 3.483321 3.898824 3.426757 2.150943 1.090750 11 H 3.490032 3.043290 2.036651 1.101455 2.158453 12 C 4.387759 3.745659 2.513697 1.534221 2.566941 13 H 5.025853 4.614465 3.445603 2.159591 2.792623 14 H 5.025351 4.114993 2.748951 2.182977 3.514115 15 H 4.496136 3.872958 2.831417 2.179287 2.845637 16 H 2.325594 1.295484 1.346566 2.353406 2.804065 17 H 3.502214 2.126452 1.086986 2.233530 3.508915 18 H 2.235947 1.086004 2.125990 3.502125 3.940653 19 H 1.094289 2.119419 3.195892 3.679364 2.994350 20 H 1.093648 2.083437 3.266843 3.886458 3.470468 6 7 8 9 10 6 C 0.000000 7 H 1.093567 0.000000 8 H 1.090275 1.753724 0.000000 9 H 2.166059 3.064247 2.504815 0.000000 10 H 2.166770 2.492712 2.491179 1.753415 0.000000 11 H 2.841986 2.648167 3.811631 3.053802 2.431927 12 C 3.919860 4.254462 4.722954 2.727045 2.842153 13 H 4.248797 4.504031 4.912537 3.007351 2.632393 14 H 4.721515 4.919965 5.622093 3.753836 3.813985 15 H 4.212370 4.780642 4.906072 2.564802 3.255516 16 H 3.077318 3.720674 3.911280 2.694936 3.860483 17 H 3.944450 4.126748 4.989481 3.831093 4.344770 18 H 3.510670 3.828140 4.352531 4.134707 4.984114 19 H 2.194379 3.054452 2.413821 2.851566 3.942718 20 H 2.186447 2.393615 2.627882 3.850274 4.309639 11 12 13 14 15 11 H 0.000000 12 C 2.144190 0.000000 13 H 2.482412 1.090454 0.000000 14 H 2.472930 1.091284 1.767034 0.000000 15 H 3.064924 1.092184 1.767074 1.771683 0.000000 16 H 3.208659 3.085900 4.052759 3.482522 2.907046 17 H 2.576193 2.756808 3.774048 2.560030 3.070220 18 H 3.928720 4.576593 5.526011 4.771840 4.641647 19 H 4.343999 4.837567 5.484094 5.551486 4.703107 20 H 4.129146 5.328412 5.958576 5.877656 5.523952 16 17 18 19 20 16 H 0.000000 17 H 1.900582 0.000000 18 H 1.846875 2.402567 0.000000 19 H 2.507622 4.107963 2.647143 0.000000 20 H 3.186185 4.107251 2.428537 1.738766 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 -1.933442 0.108468 0.206892 2 6 0 -1.051941 1.308973 0.046778 3 6 0 0.303955 1.218280 -0.247153 4 6 0 1.033233 -0.081493 -0.362905 5 6 0 0.209711 -1.249617 0.200994 6 6 0 -1.254245 -1.191072 -0.242646 7 1 0 -1.305141 -1.261683 -1.332743 8 1 0 -1.805591 -2.043371 0.155230 9 1 0 0.271042 -1.229134 1.294840 10 1 0 0.666204 -2.186893 -0.119731 11 1 0 1.120018 -0.204945 -1.453974 12 6 0 2.452926 -0.001811 0.213251 13 1 0 2.978855 -0.937183 0.019430 14 1 0 3.022374 0.809736 -0.242841 15 1 0 2.429124 0.156826 1.293591 16 1 0 -0.176247 1.411561 0.995943 17 1 0 0.845029 2.143074 -0.430275 18 1 0 -1.501271 2.297530 0.063033 19 1 0 -2.272717 0.058630 1.246064 20 1 0 -2.832861 0.315480 -0.379843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3926673 2.2390680 1.6248489 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 319.2349564953 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 -1.933442 0.108468 0.206892 2 C 2 1.9255 1.100 -1.051941 1.308973 0.046778 3 C 3 1.9255 1.100 0.303955 1.218280 -0.247153 4 C 4 1.9255 1.100 1.033233 -0.081493 -0.362905 5 C 5 1.9255 1.100 0.209711 -1.249617 0.200994 6 C 6 1.9255 1.100 -1.254245 -1.191072 -0.242646 7 H 7 1.4430 1.100 -1.305141 -1.261683 -1.332743 8 H 8 1.4430 1.100 -1.805591 -2.043371 0.155230 9 H 9 1.4430 1.100 0.271042 -1.229134 1.294840 10 H 10 1.4430 1.100 0.666204 -2.186893 -0.119731 11 H 11 1.4430 1.100 1.120018 -0.204945 -1.453974 12 C 12 1.9255 1.100 2.452926 -0.001811 0.213251 13 H 13 1.4430 1.100 2.978855 -0.937183 0.019430 14 H 14 1.4430 1.100 3.022374 0.809736 -0.242841 15 H 15 1.4430 1.100 2.429124 0.156826 1.293591 16 H 16 1.4430 1.100 -0.176247 1.411561 0.995943 17 H 17 1.4430 1.100 0.845029 2.143074 -0.430275 18 H 18 1.4430 1.100 -1.501271 2.297530 0.063033 19 H 19 1.4430 1.100 -2.272717 0.058630 1.246064 20 H 20 1.4430 1.100 -2.832861 0.315480 -0.379843 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.11D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000353 -0.000425 -0.000240 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= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1348 246. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 5.78D-14 for 1171 1146. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.431728288 A.U. after 9 cycles NFock= 9 Conv=0.96D-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 0.000000502 -0.000049868 -0.000038818 2 6 0.000100711 -0.000018751 0.000115209 3 6 -0.000105889 -0.000119807 -0.000059873 4 6 -0.000001884 0.000021071 0.000010793 5 6 -0.000005117 -0.000003634 0.000005766 6 6 0.000021498 0.000007577 0.000005355 7 1 0.000009690 0.000006075 0.000004926 8 1 0.000010574 0.000002378 0.000002319 9 1 0.000006584 0.000005018 -0.000007741 10 1 0.000007194 0.000003061 0.000011255 11 1 -0.000008424 -0.000011579 0.000001224 12 6 -0.000001970 -0.000004833 -0.000001301 13 1 -0.000002959 -0.000004392 0.000013667 14 1 -0.000012353 -0.000011161 0.000007211 15 1 -0.000000198 -0.000008556 -0.000000217 16 1 -0.000019508 0.000213351 -0.000019405 17 1 -0.000019691 -0.000009244 -0.000013710 18 1 0.000006393 -0.000046227 -0.000013355 19 1 0.000001142 0.000019939 -0.000024776 20 1 0.000013707 0.000009581 0.000001469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213351 RMS 0.000042843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194390 RMS 0.000026163 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 5 7 8 9 10 11 12 13 14 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00134 0.00221 0.00328 0.00422 0.00853 Eigenvalues --- 0.01601 0.02736 0.02848 0.03225 0.03748 Eigenvalues --- 0.03902 0.03927 0.04093 0.04265 0.04484 Eigenvalues --- 0.04592 0.04917 0.05464 0.05645 0.06088 Eigenvalues --- 0.07130 0.07208 0.08015 0.09103 0.10263 Eigenvalues --- 0.10574 0.11939 0.12319 0.12398 0.14965 Eigenvalues --- 0.15573 0.17628 0.18442 0.20211 0.20803 Eigenvalues --- 0.24399 0.24690 0.25732 0.27447 0.29887 Eigenvalues --- 0.30782 0.32475 0.32603 0.32733 0.32840 Eigenvalues --- 0.33487 0.33646 0.33813 0.33934 0.34220 Eigenvalues --- 0.34486 0.35120 0.35300 0.45815 Eigenvectors required to have negative eigenvalues: R6 D24 A10 D5 D6 1 -0.37917 0.33029 0.32491 -0.27282 -0.24676 D2 D19 D8 D3 D25 1 -0.24383 -0.24081 -0.22257 -0.21778 0.20517 RFO step: Lambda0=5.604864731D-07 Lambda=-3.89852028D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00140505 RMS(Int)= 0.00000395 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83074 0.00003 0.00000 0.00134 0.00134 2.83208 R2 2.89825 0.00000 0.00000 0.00006 0.00006 2.89831 R3 2.06791 -0.00001 0.00000 -0.00017 -0.00017 2.06773 R4 2.06670 -0.00000 0.00000 -0.00016 -0.00016 2.06653 R5 2.62738 -0.00012 0.00000 0.00013 0.00013 2.62751 R6 2.44811 -0.00019 0.00000 -0.00899 -0.00899 2.43912 R7 2.05225 -0.00001 0.00000 -0.00002 -0.00002 2.05223 R8 2.82491 0.00001 0.00000 -0.00131 -0.00131 2.82359 R9 2.05411 -0.00001 0.00000 0.00002 0.00002 2.05412 R10 2.90347 -0.00000 0.00000 -0.00001 -0.00001 2.90347 R11 2.08145 -0.00001 0.00000 0.00035 0.00035 2.08180 R12 2.89926 0.00001 0.00000 0.00017 0.00017 2.89943 R13 2.89283 -0.00001 0.00000 -0.00008 -0.00008 2.89275 R14 2.07068 -0.00000 0.00000 -0.00003 -0.00003 2.07065 R15 2.06122 -0.00000 0.00000 -0.00002 -0.00002 2.06120 R16 2.06654 0.00000 0.00000 0.00003 0.00003 2.06658 R17 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 R18 2.06066 0.00000 0.00000 -0.00003 -0.00003 2.06063 R19 2.06223 -0.00000 0.00000 -0.00003 -0.00003 2.06220 R20 2.06393 0.00000 0.00000 -0.00003 -0.00003 2.06389 A1 1.96832 -0.00002 0.00000 -0.00046 -0.00046 1.96786 A2 1.89700 0.00002 0.00000 0.00038 0.00038 1.89739 A3 1.84930 -0.00001 0.00000 0.00040 0.00040 1.84969 A4 1.95741 -0.00001 0.00000 -0.00035 -0.00035 1.95707 A5 1.94694 0.00001 0.00000 -0.00052 -0.00052 1.94643 A6 1.83704 -0.00000 0.00000 0.00067 0.00067 1.83772 A7 2.14624 0.00002 0.00000 -0.00035 -0.00036 2.14588 A8 1.96376 0.00004 0.00000 -0.00100 -0.00100 1.96277 A9 2.07652 -0.00000 0.00000 -0.00003 -0.00003 2.07648 A10 1.04818 -0.00008 0.00000 0.00648 0.00648 1.05466 A11 2.05560 -0.00001 0.00000 -0.00019 -0.00020 2.05540 A12 1.76871 -0.00000 0.00000 0.00006 0.00006 1.76877 A13 2.15178 0.00000 0.00000 0.00032 0.00031 2.15210 A14 2.05506 -0.00001 0.00000 -0.00007 -0.00007 2.05499 A15 2.07586 0.00001 0.00000 -0.00010 -0.00010 2.07576 A16 1.95104 -0.00000 0.00000 0.00048 0.00048 1.95151 A17 1.78502 -0.00000 0.00000 -0.00138 -0.00138 1.78364 A18 1.95757 0.00001 0.00000 0.00064 0.00064 1.95821 A19 1.89713 0.00000 0.00000 -0.00007 -0.00007 1.89706 A20 1.97974 -0.00001 0.00000 0.00037 0.00037 1.98010 A21 1.88064 0.00000 0.00000 -0.00027 -0.00027 1.88036 A22 1.95750 -0.00000 0.00000 -0.00012 -0.00012 1.95738 A23 1.89881 0.00000 0.00000 -0.00012 -0.00012 1.89869 A24 1.89765 0.00000 0.00000 -0.00003 -0.00003 1.89762 A25 1.91996 -0.00000 0.00000 0.00003 0.00003 1.91999 A26 1.92611 0.00000 0.00000 0.00021 0.00021 1.92632 A27 1.86102 -0.00000 0.00000 0.00003 0.00003 1.86105 A28 1.95085 -0.00001 0.00000 0.00001 0.00000 1.95085 A29 1.90316 0.00000 0.00000 0.00003 0.00003 1.90319 A30 1.90866 0.00000 0.00000 0.00013 0.00013 1.90879 A31 1.90808 0.00001 0.00000 -0.00012 -0.00012 1.90796 A32 1.92618 -0.00000 0.00000 -0.00005 -0.00005 1.92613 A33 1.86477 0.00000 0.00000 0.00001 0.00001 1.86478 A34 1.91240 0.00000 0.00000 -0.00014 -0.00014 1.91226 A35 1.94393 -0.00000 0.00000 0.00006 0.00006 1.94399 A36 1.93782 0.00001 0.00000 -0.00013 -0.00013 1.93769 A37 1.88803 -0.00000 0.00000 0.00008 0.00008 1.88811 A38 1.88696 -0.00000 0.00000 0.00005 0.00005 1.88700 A39 1.89311 -0.00000 0.00000 0.00010 0.00010 1.89321 D1 -0.18874 -0.00003 0.00000 0.00246 0.00246 -0.18627 D2 -1.37495 0.00005 0.00000 -0.00476 -0.00476 -1.37971 D3 2.84491 0.00001 0.00000 -0.00397 -0.00397 2.84094 D4 1.99315 -0.00003 0.00000 0.00198 0.00197 1.99512 D5 0.80693 0.00004 0.00000 -0.00524 -0.00524 0.80168 D6 -1.25639 0.00001 0.00000 -0.00446 -0.00446 -1.26085 D7 -2.32336 -0.00003 0.00000 0.00311 0.00311 -2.32025 D8 2.77361 0.00004 0.00000 -0.00411 -0.00411 2.76950 D9 0.71029 0.00001 0.00000 -0.00332 -0.00332 0.70697 D10 0.71817 0.00001 0.00000 0.00010 0.00010 0.71827 D11 -1.39349 0.00001 0.00000 0.00023 0.00023 -1.39326 D12 2.85642 0.00001 0.00000 0.00013 0.00013 2.85654 D13 -1.43044 0.00000 0.00000 0.00021 0.00021 -1.43023 D14 2.74110 -0.00000 0.00000 0.00033 0.00033 2.74143 D15 0.70781 -0.00001 0.00000 0.00024 0.00024 0.70805 D16 2.79694 0.00000 0.00000 -0.00007 -0.00007 2.79687 D17 0.68528 -0.00000 0.00000 0.00006 0.00006 0.68534 D18 -1.34800 -0.00000 0.00000 -0.00004 -0.00004 -1.34804 D19 -0.05721 0.00003 0.00000 -0.00479 -0.00479 -0.06200 D20 3.05058 0.00002 0.00000 0.00051 0.00051 3.05109 D21 1.66728 0.00002 0.00000 -0.00222 -0.00222 1.66506 D22 -1.50812 0.00002 0.00000 0.00308 0.00308 -1.50504 D23 -3.09208 -0.00002 0.00000 0.00156 0.00156 -3.09052 D24 0.01571 -0.00002 0.00000 0.00686 0.00686 0.02257 D25 -0.23761 -0.00001 0.00000 0.00400 0.00400 -0.23361 D26 1.78908 -0.00001 0.00000 0.00336 0.00336 1.79244 D27 -2.48375 -0.00000 0.00000 0.00256 0.00256 -2.48119 D28 2.93816 0.00000 0.00000 -0.00136 -0.00136 2.93681 D29 -1.31833 0.00000 0.00000 -0.00199 -0.00199 -1.32032 D30 0.69202 0.00001 0.00000 -0.00280 -0.00280 0.68922 D31 0.77013 -0.00000 0.00000 -0.00137 -0.00137 0.76876 D32 -1.35781 -0.00000 0.00000 -0.00125 -0.00125 -1.35907 D33 2.90504 -0.00000 0.00000 -0.00121 -0.00121 2.90383 D34 -1.18719 0.00000 0.00000 0.00007 0.00007 -1.18712 D35 2.96805 0.00000 0.00000 0.00019 0.00020 2.96825 D36 0.94772 0.00000 0.00000 0.00024 0.00024 0.94796 D37 3.00450 0.00000 0.00000 0.00023 0.00023 3.00473 D38 0.87655 0.00000 0.00000 0.00036 0.00036 0.87691 D39 -1.14378 0.00000 0.00000 0.00040 0.00040 -1.14338 D40 -3.04467 0.00000 0.00000 0.00234 0.00234 -3.04233 D41 -0.95636 0.00000 0.00000 0.00238 0.00238 -0.95398 D42 1.15538 0.00000 0.00000 0.00245 0.00245 1.15783 D43 1.00753 0.00000 0.00000 0.00081 0.00081 1.00834 D44 3.09584 0.00000 0.00000 0.00085 0.00085 3.09669 D45 -1.07561 0.00000 0.00000 0.00093 0.00093 -1.07468 D46 -1.09334 0.00000 0.00000 0.00086 0.00086 -1.09248 D47 0.99497 0.00000 0.00000 0.00090 0.00090 0.99587 D48 3.10671 0.00000 0.00000 0.00097 0.00097 3.10769 D49 -1.03489 0.00000 0.00000 -0.00055 -0.00055 -1.03543 D50 1.07391 0.00000 0.00000 -0.00059 -0.00059 1.07332 D51 3.12009 0.00001 0.00000 -0.00068 -0.00068 3.11941 D52 1.08094 0.00000 0.00000 -0.00076 -0.00076 1.08018 D53 -3.09345 0.00000 0.00000 -0.00080 -0.00080 -3.09425 D54 -1.04727 0.00001 0.00000 -0.00089 -0.00089 -1.04816 D55 3.12965 0.00000 0.00000 -0.00057 -0.00057 3.12907 D56 -1.04474 0.00000 0.00000 -0.00061 -0.00061 -1.04536 D57 1.00144 0.00000 0.00000 -0.00071 -0.00071 1.00073 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.010895 0.001800 NO RMS Displacement 0.001404 0.001200 NO Predicted change in Energy= 8.543520D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000266 0.027491 -0.041662 2 6 0 -0.006975 -0.096424 1.451862 3 6 0 1.152588 -0.068952 2.218622 4 6 0 2.523744 0.009152 1.630057 5 6 0 2.514078 -0.275890 0.120311 6 6 0 1.368451 0.444009 -0.595630 7 1 0 1.488466 1.524270 -0.474955 8 1 0 1.402396 0.239994 -1.666110 9 1 0 2.431767 -1.357577 -0.034063 10 1 0 3.474130 0.027176 -0.299413 11 1 0 2.784770 1.067724 1.787850 12 6 0 3.536928 -0.842761 2.405829 13 1 0 4.537054 -0.676522 2.004377 14 1 0 3.547611 -0.581769 3.465375 15 1 0 3.306451 -1.906350 2.313716 16 1 0 0.515101 -1.205087 1.857179 17 1 0 1.044383 -0.079238 3.300169 18 1 0 -0.958947 -0.104996 1.974414 19 1 0 -0.349935 -0.914792 -0.473785 20 1 0 -0.772168 0.761822 -0.286569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498674 0.000000 3 C 2.538903 1.390417 0.000000 4 C 3.027032 2.539181 1.494181 0.000000 5 C 2.537228 2.856737 2.509858 1.536449 0.000000 6 C 1.533720 2.525092 2.868752 2.545090 1.530780 7 H 2.154722 2.928416 3.147464 2.792572 2.155643 8 H 2.156376 3.438206 3.904996 3.489331 2.166397 9 H 2.798333 3.121849 2.893344 2.155389 1.095743 10 H 3.483413 3.898761 3.426266 2.150910 1.090742 11 H 3.490367 3.043348 2.035096 1.101639 2.158532 12 C 4.388112 3.745172 2.513742 1.534314 2.567325 13 H 5.026366 4.614107 3.445237 2.159556 2.793321 14 H 5.025352 4.113985 2.748365 2.183090 3.514428 15 H 4.496488 3.872650 2.832702 2.179259 2.845572 16 H 2.321616 1.290727 1.351973 2.358094 2.806425 17 H 3.502771 2.126473 1.086995 2.232845 3.508585 18 H 2.236561 1.085995 2.125916 3.501535 3.940660 19 H 1.094198 2.120251 3.197198 3.679382 2.993946 20 H 1.093561 2.084287 3.266627 3.886259 3.470132 6 7 8 9 10 6 C 0.000000 7 H 1.093585 0.000000 8 H 1.090277 1.753745 0.000000 9 H 2.166036 3.064187 2.505078 0.000000 10 H 2.166882 2.492984 2.491031 1.753417 0.000000 11 H 2.841822 2.647475 3.811291 3.053860 2.432000 12 C 3.920054 4.254168 4.723269 2.727542 2.842370 13 H 4.249197 4.503828 4.913101 3.008539 2.632954 14 H 4.721516 4.919520 5.622222 3.754071 3.814425 15 H 4.212401 4.780262 4.906245 2.564817 3.255009 16 H 3.076360 3.719634 3.910130 2.696971 3.863316 17 H 3.944116 4.125532 4.989390 3.830937 4.344190 18 H 3.510457 3.826714 4.352973 4.135200 4.983968 19 H 2.194092 3.054299 2.413677 2.850838 3.942231 20 H 2.186041 2.393174 2.627579 3.849781 4.309399 11 12 13 14 15 11 H 0.000000 12 C 2.144199 0.000000 13 H 2.481890 1.090437 0.000000 14 H 2.473225 1.091269 1.767057 0.000000 15 H 3.064931 1.092166 1.767074 1.771720 0.000000 16 H 3.212767 3.092529 4.059206 3.488687 2.914075 17 H 2.575185 2.756009 3.772874 2.558511 3.070566 18 H 3.927531 4.576385 5.525719 4.770675 4.642588 19 H 4.344162 4.837878 5.484589 5.551463 4.703457 20 H 4.128995 5.328415 5.958617 5.877313 5.524107 16 17 18 19 20 16 H 0.000000 17 H 1.905228 0.000000 18 H 1.843031 2.402420 0.000000 19 H 2.503188 4.109136 2.649593 0.000000 20 H 3.181422 4.107546 2.428642 1.739071 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 -1.933621 0.108405 0.207173 2 6 0 -1.051200 1.309230 0.047877 3 6 0 0.304151 1.217752 -0.248630 4 6 0 1.033270 -0.081485 -0.362410 5 6 0 0.209521 -1.249693 0.200977 6 6 0 -1.254233 -1.190805 -0.243143 7 1 0 -1.304596 -1.260526 -1.333341 8 1 0 -1.805647 -2.043508 0.153773 9 1 0 0.270519 -1.229295 1.294830 10 1 0 0.666170 -2.186895 -0.119714 11 1 0 1.120263 -0.204729 -1.453672 12 6 0 2.453103 -0.001760 0.213641 13 1 0 2.979270 -0.936756 0.018744 14 1 0 3.022163 0.810482 -0.241663 15 1 0 2.429255 0.155676 1.294137 16 1 0 -0.183018 1.412576 0.997381 17 1 0 0.845874 2.142443 -0.430404 18 1 0 -1.500644 2.297772 0.060870 19 1 0 -2.272932 0.057472 1.246184 20 1 0 -2.832628 0.315418 -0.380030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3925752 2.2388710 1.6249021 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 319.2308540713 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 -1.933621 0.108405 0.207173 2 C 2 1.9255 1.100 -1.051200 1.309230 0.047877 3 C 3 1.9255 1.100 0.304151 1.217752 -0.248630 4 C 4 1.9255 1.100 1.033270 -0.081485 -0.362410 5 C 5 1.9255 1.100 0.209521 -1.249693 0.200977 6 C 6 1.9255 1.100 -1.254233 -1.190805 -0.243143 7 H 7 1.4430 1.100 -1.304596 -1.260526 -1.333341 8 H 8 1.4430 1.100 -1.805647 -2.043508 0.153773 9 H 9 1.4430 1.100 0.270519 -1.229295 1.294830 10 H 10 1.4430 1.100 0.666170 -2.186895 -0.119714 11 H 11 1.4430 1.100 1.120263 -0.204729 -1.453672 12 C 12 1.9255 1.100 2.453103 -0.001760 0.213641 13 H 13 1.4430 1.100 2.979270 -0.936756 0.018744 14 H 14 1.4430 1.100 3.022163 0.810482 -0.241663 15 H 15 1.4430 1.100 2.429255 0.155676 1.294137 16 H 16 1.4430 1.100 -0.183018 1.412576 0.997381 17 H 17 1.4430 1.100 0.845874 2.142443 -0.430404 18 H 18 1.4430 1.100 -1.500644 2.297772 0.060870 19 H 19 1.4430 1.100 -2.272932 0.057472 1.246184 20 H 20 1.4430 1.100 -2.832628 0.315418 -0.380030 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.11D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000047 0.000066 0.000009 Ang= -0.01 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= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1374. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1081 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1374. Iteration 1 A^-1*A deviation from orthogonality is 7.45D-14 for 1148 1147. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.431728548 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.000007147 -0.000016678 -0.000013259 2 6 0.000070944 -0.000050633 0.000067337 3 6 -0.000055812 -0.000051777 -0.000036050 4 6 0.000004080 0.000006024 0.000007389 5 6 0.000000198 0.000000550 0.000007401 6 6 0.000008010 0.000013178 0.000006984 7 1 0.000010136 0.000005525 -0.000001486 8 1 0.000009109 0.000002000 0.000001757 9 1 0.000007774 0.000000829 -0.000004697 10 1 0.000006045 0.000007078 0.000011842 11 1 -0.000005440 -0.000007668 0.000006614 12 6 -0.000007143 -0.000006357 0.000002186 13 1 -0.000004484 -0.000004586 0.000011013 14 1 -0.000010873 -0.000008076 0.000006753 15 1 -0.000002615 -0.000008772 0.000003054 16 1 -0.000032682 0.000129486 -0.000029273 17 1 -0.000014000 -0.000005904 -0.000007220 18 1 -0.000001765 -0.000021999 -0.000014398 19 1 0.000002872 0.000012381 -0.000020669 20 1 0.000008501 0.000005399 -0.000005279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129486 RMS 0.000026400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131206 RMS 0.000014738 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 5 7 8 9 10 11 12 13 14 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00158 0.00234 0.00345 0.00422 0.00854 Eigenvalues --- 0.01593 0.02733 0.02846 0.03206 0.03747 Eigenvalues --- 0.03903 0.03925 0.04094 0.04264 0.04484 Eigenvalues --- 0.04591 0.04916 0.05470 0.05641 0.06086 Eigenvalues --- 0.07130 0.07209 0.08014 0.09102 0.10263 Eigenvalues --- 0.10562 0.11943 0.12320 0.12398 0.14965 Eigenvalues --- 0.15574 0.17611 0.18423 0.20042 0.20795 Eigenvalues --- 0.24390 0.24684 0.25727 0.27447 0.29886 Eigenvalues --- 0.30776 0.32474 0.32602 0.32733 0.32839 Eigenvalues --- 0.33487 0.33646 0.33813 0.33933 0.34218 Eigenvalues --- 0.34486 0.35120 0.35300 0.45818 Eigenvectors required to have negative eigenvalues: R6 D24 A10 D5 D19 1 -0.42253 0.33185 0.32963 -0.25957 -0.24470 D2 D6 D8 D25 D3 1 -0.23470 -0.22284 -0.20885 0.20246 -0.19796 RFO step: Lambda0=1.326136981D-07 Lambda=-1.52958185D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067644 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83208 0.00001 0.00000 -0.00051 -0.00051 2.83157 R2 2.89831 -0.00000 0.00000 0.00000 0.00000 2.89831 R3 2.06773 -0.00000 0.00000 0.00005 0.00005 2.06779 R4 2.06653 -0.00000 0.00000 0.00007 0.00007 2.06660 R5 2.62751 -0.00006 0.00000 -0.00023 -0.00023 2.62728 R6 2.43912 -0.00013 0.00000 0.00292 0.00292 2.44204 R7 2.05223 -0.00000 0.00000 -0.00000 -0.00000 2.05223 R8 2.82359 0.00001 0.00000 0.00061 0.00061 2.82420 R9 2.05412 -0.00000 0.00000 -0.00002 -0.00002 2.05410 R10 2.90347 -0.00000 0.00000 0.00001 0.00001 2.90348 R11 2.08180 -0.00001 0.00000 -0.00017 -0.00017 2.08162 R12 2.89943 0.00000 0.00000 -0.00009 -0.00009 2.89935 R13 2.89275 -0.00000 0.00000 0.00002 0.00002 2.89277 R14 2.07065 0.00000 0.00000 0.00001 0.00001 2.07066 R15 2.06120 -0.00000 0.00000 0.00001 0.00001 2.06121 R16 2.06658 0.00000 0.00000 -0.00002 -0.00002 2.06656 R17 2.06032 -0.00000 0.00000 -0.00000 -0.00000 2.06032 R18 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R19 2.06220 -0.00000 0.00000 0.00001 0.00001 2.06221 R20 2.06389 0.00000 0.00000 0.00002 0.00002 2.06392 A1 1.96786 -0.00001 0.00000 0.00022 0.00022 1.96808 A2 1.89739 0.00001 0.00000 -0.00008 -0.00008 1.89730 A3 1.84969 -0.00000 0.00000 -0.00027 -0.00027 1.84942 A4 1.95707 -0.00000 0.00000 0.00019 0.00019 1.95726 A5 1.94643 0.00000 0.00000 0.00015 0.00015 1.94657 A6 1.83772 -0.00000 0.00000 -0.00026 -0.00026 1.83746 A7 2.14588 0.00001 0.00000 0.00021 0.00021 2.14608 A8 1.96277 0.00002 0.00000 0.00034 0.00034 1.96311 A9 2.07648 -0.00000 0.00000 -0.00002 -0.00002 2.07646 A10 1.05466 -0.00003 0.00000 -0.00295 -0.00295 1.05171 A11 2.05540 -0.00000 0.00000 0.00012 0.00012 2.05551 A12 1.76877 -0.00000 0.00000 -0.00014 -0.00014 1.76864 A13 2.15210 0.00000 0.00000 -0.00013 -0.00013 2.15197 A14 2.05499 -0.00001 0.00000 -0.00001 -0.00001 2.05497 A15 2.07576 0.00000 0.00000 0.00009 0.00009 2.07585 A16 1.95151 -0.00000 0.00000 -0.00024 -0.00024 1.95128 A17 1.78364 -0.00000 0.00000 0.00057 0.00057 1.78421 A18 1.95821 0.00001 0.00000 -0.00019 -0.00019 1.95802 A19 1.89706 0.00000 0.00000 -0.00001 -0.00001 1.89705 A20 1.98010 -0.00000 0.00000 -0.00019 -0.00019 1.97992 A21 1.88036 0.00000 0.00000 0.00016 0.00016 1.88052 A22 1.95738 -0.00000 0.00000 0.00008 0.00008 1.95746 A23 1.89869 0.00000 0.00000 0.00008 0.00008 1.89877 A24 1.89762 0.00000 0.00000 -0.00002 -0.00002 1.89760 A25 1.91999 0.00000 0.00000 0.00001 0.00001 1.92000 A26 1.92632 0.00000 0.00000 -0.00012 -0.00012 1.92620 A27 1.86105 -0.00000 0.00000 -0.00003 -0.00003 1.86102 A28 1.95085 -0.00001 0.00000 0.00005 0.00005 1.95091 A29 1.90319 0.00000 0.00000 0.00000 0.00000 1.90319 A30 1.90879 0.00000 0.00000 -0.00009 -0.00009 1.90870 A31 1.90796 0.00000 0.00000 0.00005 0.00005 1.90801 A32 1.92613 -0.00000 0.00000 -0.00002 -0.00002 1.92611 A33 1.86478 -0.00000 0.00000 0.00001 0.00001 1.86479 A34 1.91226 -0.00000 0.00000 0.00006 0.00006 1.91232 A35 1.94399 -0.00000 0.00000 -0.00002 -0.00002 1.94397 A36 1.93769 0.00001 0.00000 0.00009 0.00009 1.93778 A37 1.88811 0.00000 0.00000 -0.00005 -0.00005 1.88806 A38 1.88700 -0.00000 0.00000 -0.00004 -0.00004 1.88696 A39 1.89321 -0.00000 0.00000 -0.00005 -0.00005 1.89316 D1 -0.18627 -0.00001 0.00000 -0.00091 -0.00091 -0.18718 D2 -1.37971 0.00002 0.00000 0.00243 0.00243 -1.37728 D3 2.84094 0.00001 0.00000 0.00235 0.00235 2.84329 D4 1.99512 -0.00001 0.00000 -0.00057 -0.00057 1.99455 D5 0.80168 0.00002 0.00000 0.00277 0.00277 0.80445 D6 -1.26085 0.00000 0.00000 0.00268 0.00268 -1.25817 D7 -2.32025 -0.00001 0.00000 -0.00104 -0.00104 -2.32129 D8 2.76950 0.00002 0.00000 0.00230 0.00230 2.77180 D9 0.70697 0.00001 0.00000 0.00221 0.00221 0.70918 D10 0.71827 0.00001 0.00000 -0.00035 -0.00035 0.71792 D11 -1.39326 0.00000 0.00000 -0.00044 -0.00044 -1.39370 D12 2.85654 0.00000 0.00000 -0.00040 -0.00040 2.85614 D13 -1.43023 -0.00000 0.00000 -0.00054 -0.00054 -1.43077 D14 2.74143 -0.00000 0.00000 -0.00063 -0.00063 2.74080 D15 0.70805 -0.00000 0.00000 -0.00060 -0.00060 0.70745 D16 2.79687 0.00000 0.00000 -0.00044 -0.00044 2.79642 D17 0.68534 -0.00000 0.00000 -0.00053 -0.00053 0.68481 D18 -1.34804 -0.00000 0.00000 -0.00050 -0.00050 -1.34854 D19 -0.06200 0.00001 0.00000 0.00223 0.00223 -0.05977 D20 3.05109 0.00001 0.00000 0.00023 0.00023 3.05132 D21 1.66506 0.00001 0.00000 0.00090 0.00090 1.66595 D22 -1.50504 0.00001 0.00000 -0.00110 -0.00110 -1.50614 D23 -3.09052 -0.00001 0.00000 -0.00098 -0.00098 -3.09149 D24 0.02257 -0.00001 0.00000 -0.00298 -0.00298 0.01960 D25 -0.23361 -0.00000 0.00000 -0.00203 -0.00203 -0.23564 D26 1.79244 -0.00000 0.00000 -0.00183 -0.00183 1.79061 D27 -2.48119 -0.00000 0.00000 -0.00141 -0.00141 -2.48261 D28 2.93681 0.00000 0.00000 -0.00000 -0.00000 2.93680 D29 -1.32032 0.00000 0.00000 0.00019 0.00019 -1.32013 D30 0.68922 0.00000 0.00000 0.00061 0.00061 0.68983 D31 0.76876 -0.00000 0.00000 0.00073 0.00073 0.76949 D32 -1.35907 -0.00000 0.00000 0.00062 0.00062 -1.35845 D33 2.90383 -0.00000 0.00000 0.00062 0.00062 2.90445 D34 -1.18712 0.00000 0.00000 0.00019 0.00019 -1.18693 D35 2.96825 0.00000 0.00000 0.00007 0.00007 2.96832 D36 0.94796 0.00000 0.00000 0.00007 0.00007 0.94803 D37 3.00473 0.00000 0.00000 0.00011 0.00011 3.00484 D38 0.87691 0.00000 0.00000 -0.00000 -0.00000 0.87691 D39 -1.14338 0.00000 0.00000 -0.00000 -0.00000 -1.14338 D40 -3.04233 -0.00000 0.00000 -0.00040 -0.00040 -3.04273 D41 -0.95398 -0.00000 0.00000 -0.00043 -0.00043 -0.95441 D42 1.15783 -0.00000 0.00000 -0.00044 -0.00044 1.15739 D43 1.00834 0.00000 0.00000 0.00025 0.00025 1.00859 D44 3.09669 -0.00000 0.00000 0.00022 0.00022 3.09691 D45 -1.07468 0.00000 0.00000 0.00021 0.00021 -1.07447 D46 -1.09248 0.00000 0.00000 0.00027 0.00027 -1.09221 D47 0.99587 -0.00000 0.00000 0.00024 0.00024 0.99611 D48 3.10769 0.00000 0.00000 0.00023 0.00023 3.10791 D49 -1.03543 0.00000 0.00000 0.00039 0.00039 -1.03504 D50 1.07332 0.00000 0.00000 0.00046 0.00046 1.07378 D51 3.11941 0.00000 0.00000 0.00048 0.00048 3.11990 D52 1.08018 0.00000 0.00000 0.00055 0.00055 1.08073 D53 -3.09425 0.00000 0.00000 0.00061 0.00061 -3.09364 D54 -1.04816 0.00000 0.00000 0.00064 0.00064 -1.04752 D55 3.12907 0.00000 0.00000 0.00045 0.00045 3.12952 D56 -1.04536 0.00000 0.00000 0.00051 0.00051 -1.04485 D57 1.00073 0.00000 0.00000 0.00054 0.00054 1.00127 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004593 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-1.016381D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000243 0.028031 -0.041588 2 6 0 -0.007176 -0.095703 1.451680 3 6 0 1.152156 -0.069746 2.218620 4 6 0 2.523642 0.009243 1.630125 5 6 0 2.514030 -0.275991 0.120411 6 6 0 1.368537 0.443881 -0.595791 7 1 0 1.488838 1.524166 -0.475713 8 1 0 1.402317 0.239269 -1.666163 9 1 0 2.431746 -1.357692 -0.033913 10 1 0 3.474100 0.027047 -0.299305 11 1 0 2.784549 1.067772 1.787765 12 6 0 3.536866 -0.842655 2.405769 13 1 0 4.537020 -0.676270 2.004427 14 1 0 3.547484 -0.581805 3.465358 15 1 0 3.306573 -1.906287 2.313559 16 1 0 0.517532 -1.204492 1.858177 17 1 0 1.043698 -0.080016 3.300129 18 1 0 -0.959284 -0.106018 1.973948 19 1 0 -0.350682 -0.914084 -0.473559 20 1 0 -0.772027 0.762633 -0.286364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498404 0.000000 3 C 2.538700 1.390295 0.000000 4 C 3.026965 2.539271 1.494503 0.000000 5 C 2.537281 2.856792 2.509924 1.536453 0.000000 6 C 1.533721 2.525050 2.869067 2.545169 1.530789 7 H 2.154716 2.928631 3.148546 2.792913 2.155678 8 H 2.156311 3.437997 3.905075 3.489383 2.166390 9 H 2.798660 3.122170 2.893106 2.155453 1.095748 10 H 3.483403 3.898756 3.426476 2.150904 1.090746 11 H 3.489979 3.043084 2.035753 1.101547 2.158460 12 C 4.388092 3.745458 2.513813 1.534267 2.567131 13 H 5.026387 4.614359 3.445440 2.159565 2.793247 14 H 5.025285 4.114220 2.748483 2.183041 3.514288 15 H 4.496679 3.873239 2.832562 2.179293 2.845328 16 H 2.322888 1.292274 1.349190 2.355767 2.804987 17 H 3.502505 2.126346 1.086983 2.233185 3.508688 18 H 2.236302 1.085992 2.125878 3.501753 3.940609 19 H 1.094226 2.119974 3.196757 3.679641 2.994418 20 H 1.093598 2.083875 3.266539 3.886124 3.470213 6 7 8 9 10 6 C 0.000000 7 H 1.093575 0.000000 8 H 1.090276 1.753743 0.000000 9 H 2.166053 3.064208 2.504845 0.000000 10 H 2.166807 2.492739 2.491109 1.753407 0.000000 11 H 2.841773 2.647734 3.811378 3.053826 2.431964 12 C 3.919973 4.254315 4.723080 2.727380 2.842137 13 H 4.249137 4.503824 4.913024 3.008545 2.632799 14 H 4.721523 4.919876 5.622136 3.753900 3.814285 15 H 4.212315 4.780398 4.905893 2.564548 3.254674 16 H 3.076249 3.719685 3.910021 2.695866 3.861698 17 H 3.944387 4.126565 4.989450 3.830792 4.344449 18 H 3.510655 3.827747 4.352791 4.134886 4.984002 19 H 2.194248 3.054325 2.413614 2.851664 3.942721 20 H 2.186175 2.393178 2.627837 3.850152 4.309391 11 12 13 14 15 11 H 0.000000 12 C 2.144211 0.000000 13 H 2.481890 1.090444 0.000000 14 H 2.473356 1.091276 1.767038 0.000000 15 H 3.064962 1.092177 1.767061 1.771703 0.000000 16 H 3.210531 3.089848 4.056685 3.485883 2.911810 17 H 2.575893 2.756335 3.773283 2.558913 3.070698 18 H 3.927942 4.576512 5.525891 4.770916 4.642611 19 H 4.344078 4.838250 5.485126 5.551683 4.704042 20 H 4.128481 5.328328 5.958536 5.877168 5.524284 16 17 18 19 20 16 H 0.000000 17 H 1.902767 0.000000 18 H 1.844189 2.402368 0.000000 19 H 2.505021 4.108612 2.648332 0.000000 20 H 3.183017 4.107292 2.428709 1.738951 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 -1.933609 0.108390 0.206869 2 6 0 -1.051540 1.309109 0.047368 3 6 0 0.304003 1.218054 -0.247814 4 6 0 1.033245 -0.081398 -0.362583 5 6 0 0.209664 -1.249602 0.201069 6 6 0 -1.254178 -1.191011 -0.242833 7 1 0 -1.304780 -1.261382 -1.332968 8 1 0 -1.805491 -2.043480 0.154724 9 1 0 0.270832 -1.229178 1.294917 10 1 0 0.666310 -2.186802 -0.119645 11 1 0 1.119948 -0.204689 -1.453770 12 6 0 2.453094 -0.001789 0.213321 13 1 0 2.979303 -0.936724 0.018203 14 1 0 3.022102 0.810541 -0.241907 15 1 0 2.429458 0.155465 1.293860 16 1 0 -0.180467 1.411827 0.996395 17 1 0 0.845475 2.142869 -0.429629 18 1 0 -1.500913 2.297656 0.062177 19 1 0 -2.273328 0.057998 1.245802 20 1 0 -2.832529 0.315378 -0.380544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3927238 2.2389374 1.6248282 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 319.2346858063 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 -1.933609 0.108390 0.206869 2 C 2 1.9255 1.100 -1.051540 1.309109 0.047368 3 C 3 1.9255 1.100 0.304003 1.218054 -0.247814 4 C 4 1.9255 1.100 1.033245 -0.081398 -0.362583 5 C 5 1.9255 1.100 0.209664 -1.249602 0.201069 6 C 6 1.9255 1.100 -1.254178 -1.191011 -0.242833 7 H 7 1.4430 1.100 -1.304780 -1.261382 -1.332968 8 H 8 1.4430 1.100 -1.805491 -2.043480 0.154724 9 H 9 1.4430 1.100 0.270832 -1.229178 1.294917 10 H 10 1.4430 1.100 0.666310 -2.186802 -0.119645 11 H 11 1.4430 1.100 1.119948 -0.204689 -1.453770 12 C 12 1.9255 1.100 2.453094 -0.001789 0.213321 13 H 13 1.4430 1.100 2.979303 -0.936724 0.018203 14 H 14 1.4430 1.100 3.022102 0.810541 -0.241907 15 H 15 1.4430 1.100 2.429458 0.155465 1.293860 16 H 16 1.4430 1.100 -0.180467 1.411827 0.996395 17 H 17 1.4430 1.100 0.845475 2.142869 -0.429629 18 H 18 1.4430 1.100 -1.500913 2.297656 0.062177 19 H 19 1.4430 1.100 -2.273328 0.057998 1.245802 20 H 20 1.4430 1.100 -2.832529 0.315378 -0.380544 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.11D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000005 -0.000027 -0.000020 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= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1197 540. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 8.68D-14 for 1173 1147. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.431728545 A.U. after 7 cycles NFock= 7 Conv=0.80D-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 0.000013617 -0.000000876 -0.000005872 2 6 -0.000000725 0.000011348 0.000004557 3 6 -0.000000569 -0.000031057 -0.000002716 4 6 -0.000003527 0.000008508 0.000005652 5 6 0.000003378 0.000000567 0.000004994 6 6 0.000008656 0.000008297 0.000003157 7 1 0.000008812 0.000005062 0.000002172 8 1 0.000010318 0.000005999 0.000000804 9 1 0.000004426 0.000002365 -0.000002004 10 1 0.000006340 0.000004553 0.000010010 11 1 -0.000001715 -0.000003866 0.000008168 12 6 -0.000006802 -0.000005983 0.000004654 13 1 -0.000004586 -0.000004742 0.000010727 14 1 -0.000010357 -0.000008015 0.000006925 15 1 -0.000006471 -0.000005813 0.000002565 16 1 -0.000013855 0.000007396 -0.000016030 17 1 -0.000009872 0.000006691 -0.000002047 18 1 -0.000004740 -0.000014476 -0.000012253 19 1 0.000001692 0.000008850 -0.000015077 20 1 0.000005978 0.000005192 -0.000008387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031057 RMS 0.000008380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014463 RMS 0.000002330 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 5 7 8 9 10 11 12 13 14 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00160 0.00246 0.00318 0.00414 0.00853 Eigenvalues --- 0.01602 0.02722 0.02851 0.03182 0.03748 Eigenvalues --- 0.03904 0.03924 0.04097 0.04278 0.04484 Eigenvalues --- 0.04591 0.04914 0.05479 0.05621 0.06078 Eigenvalues --- 0.07132 0.07211 0.08011 0.09104 0.10264 Eigenvalues --- 0.10569 0.11949 0.12322 0.12398 0.14964 Eigenvalues --- 0.15577 0.17579 0.18347 0.19503 0.20791 Eigenvalues --- 0.24378 0.24678 0.25713 0.27447 0.29887 Eigenvalues --- 0.30764 0.32474 0.32599 0.32732 0.32839 Eigenvalues --- 0.33487 0.33646 0.33813 0.33933 0.34217 Eigenvalues --- 0.34486 0.35120 0.35300 0.45742 Eigenvectors required to have negative eigenvalues: R6 D24 A10 D5 D19 1 -0.41228 0.34508 0.31710 -0.25868 -0.23788 D6 D2 D8 D3 D25 1 -0.23298 -0.23105 -0.20596 -0.20535 0.20317 RFO step: Lambda0=1.053821440D-10 Lambda=-1.48152877D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014489 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83157 0.00000 0.00000 0.00005 0.00005 2.83163 R2 2.89831 -0.00000 0.00000 0.00001 0.00001 2.89832 R3 2.06779 0.00000 0.00000 -0.00001 -0.00001 2.06778 R4 2.06660 0.00000 0.00000 0.00000 0.00000 2.06660 R5 2.62728 0.00001 0.00000 0.00001 0.00001 2.62729 R6 2.44204 -0.00001 0.00000 -0.00041 -0.00041 2.44163 R7 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R8 2.82420 0.00000 0.00000 -0.00006 -0.00006 2.82415 R9 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R10 2.90348 -0.00000 0.00000 -0.00000 -0.00000 2.90347 R11 2.08162 -0.00000 0.00000 0.00001 0.00001 2.08163 R12 2.89935 0.00000 0.00000 0.00001 0.00001 2.89935 R13 2.89277 -0.00000 0.00000 -0.00001 -0.00001 2.89277 R14 2.07066 0.00000 0.00000 0.00000 0.00000 2.07066 R15 2.06121 0.00000 0.00000 -0.00000 -0.00000 2.06121 R16 2.06656 -0.00000 0.00000 -0.00000 -0.00000 2.06656 R17 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 R18 2.06064 0.00000 0.00000 -0.00000 -0.00000 2.06064 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06392 0.00000 0.00000 -0.00000 -0.00000 2.06392 A1 1.96808 0.00000 0.00000 0.00004 0.00004 1.96812 A2 1.89730 0.00000 0.00000 0.00003 0.00003 1.89733 A3 1.84942 -0.00000 0.00000 -0.00001 -0.00001 1.84941 A4 1.95726 -0.00000 0.00000 0.00001 0.00001 1.95727 A5 1.94657 -0.00000 0.00000 -0.00005 -0.00005 1.94653 A6 1.83746 -0.00000 0.00000 -0.00002 -0.00002 1.83744 A7 2.14608 -0.00000 0.00000 -0.00002 -0.00002 2.14606 A8 1.96311 -0.00000 0.00000 -0.00008 -0.00008 1.96303 A9 2.07646 0.00000 0.00000 -0.00001 -0.00001 2.07645 A10 1.05171 0.00000 0.00000 0.00029 0.00029 1.05201 A11 2.05551 0.00000 0.00000 0.00002 0.00002 2.05553 A12 1.76864 -0.00000 0.00000 -0.00008 -0.00008 1.76856 A13 2.15197 0.00000 0.00000 0.00000 0.00000 2.15197 A14 2.05497 0.00000 0.00000 -0.00000 -0.00000 2.05497 A15 2.07585 -0.00000 0.00000 -0.00000 -0.00000 2.07585 A16 1.95128 0.00000 0.00000 0.00001 0.00001 1.95129 A17 1.78421 0.00000 0.00000 -0.00002 -0.00002 1.78419 A18 1.95802 -0.00000 0.00000 0.00002 0.00002 1.95804 A19 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A20 1.97992 -0.00000 0.00000 -0.00000 -0.00000 1.97991 A21 1.88052 0.00000 0.00000 -0.00001 -0.00001 1.88052 A22 1.95746 -0.00000 0.00000 -0.00000 -0.00000 1.95746 A23 1.89877 0.00000 0.00000 0.00001 0.00001 1.89877 A24 1.89760 -0.00000 0.00000 -0.00002 -0.00002 1.89758 A25 1.92000 0.00000 0.00000 0.00001 0.00001 1.92001 A26 1.92620 -0.00000 0.00000 -0.00000 -0.00000 1.92620 A27 1.86102 -0.00000 0.00000 0.00000 0.00000 1.86103 A28 1.95091 0.00000 0.00000 0.00003 0.00003 1.95093 A29 1.90319 0.00000 0.00000 0.00002 0.00002 1.90321 A30 1.90870 -0.00000 0.00000 -0.00003 -0.00003 1.90867 A31 1.90801 -0.00000 0.00000 -0.00001 -0.00001 1.90800 A32 1.92611 0.00000 0.00000 -0.00001 -0.00001 1.92610 A33 1.86479 0.00000 0.00000 -0.00000 -0.00000 1.86479 A34 1.91232 -0.00000 0.00000 -0.00001 -0.00001 1.91231 A35 1.94397 -0.00000 0.00000 0.00000 0.00000 1.94397 A36 1.93778 0.00000 0.00000 0.00001 0.00001 1.93779 A37 1.88806 0.00000 0.00000 -0.00000 -0.00000 1.88806 A38 1.88696 -0.00000 0.00000 0.00000 0.00000 1.88696 A39 1.89316 -0.00000 0.00000 0.00001 0.00001 1.89317 D1 -0.18718 0.00000 0.00000 0.00030 0.00030 -0.18688 D2 -1.37728 -0.00000 0.00000 -0.00001 -0.00001 -1.37729 D3 2.84329 0.00000 0.00000 0.00017 0.00017 2.84346 D4 1.99455 0.00000 0.00000 0.00036 0.00036 1.99491 D5 0.80445 -0.00000 0.00000 0.00005 0.00005 0.80450 D6 -1.25817 0.00001 0.00000 0.00023 0.00023 -1.25793 D7 -2.32129 -0.00000 0.00000 0.00035 0.00035 -2.32094 D8 2.77180 -0.00000 0.00000 0.00004 0.00004 2.77183 D9 0.70918 0.00000 0.00000 0.00022 0.00022 0.70940 D10 0.71792 -0.00000 0.00000 -0.00023 -0.00023 0.71769 D11 -1.39370 -0.00000 0.00000 -0.00025 -0.00025 -1.39395 D12 2.85614 -0.00000 0.00000 -0.00025 -0.00025 2.85590 D13 -1.43077 -0.00000 0.00000 -0.00030 -0.00030 -1.43108 D14 2.74080 -0.00000 0.00000 -0.00032 -0.00032 2.74047 D15 0.70745 -0.00000 0.00000 -0.00032 -0.00032 0.70713 D16 2.79642 0.00000 0.00000 -0.00025 -0.00025 2.79617 D17 0.68481 0.00000 0.00000 -0.00027 -0.00027 0.68453 D18 -1.34854 0.00000 0.00000 -0.00027 -0.00027 -1.34880 D19 -0.05977 0.00000 0.00000 -0.00018 -0.00018 -0.05995 D20 3.05132 -0.00000 0.00000 -0.00012 -0.00012 3.05120 D21 1.66595 0.00000 0.00000 -0.00011 -0.00011 1.66584 D22 -1.50614 -0.00000 0.00000 -0.00005 -0.00005 -1.50619 D23 -3.09149 -0.00000 0.00000 -0.00006 -0.00006 -3.09155 D24 0.01960 -0.00001 0.00000 0.00001 0.00001 0.01960 D25 -0.23564 -0.00000 0.00000 -0.00001 -0.00001 -0.23565 D26 1.79061 -0.00000 0.00000 -0.00003 -0.00003 1.79059 D27 -2.48261 -0.00000 0.00000 -0.00004 -0.00004 -2.48264 D28 2.93680 0.00000 0.00000 -0.00008 -0.00008 2.93672 D29 -1.32013 0.00000 0.00000 -0.00009 -0.00009 -1.32022 D30 0.68983 0.00000 0.00000 -0.00010 -0.00010 0.68973 D31 0.76949 0.00000 0.00000 0.00008 0.00008 0.76957 D32 -1.35845 0.00000 0.00000 0.00006 0.00006 -1.35839 D33 2.90445 0.00000 0.00000 0.00006 0.00006 2.90451 D34 -1.18693 0.00000 0.00000 0.00010 0.00010 -1.18683 D35 2.96832 -0.00000 0.00000 0.00008 0.00008 2.96840 D36 0.94803 -0.00000 0.00000 0.00008 0.00008 0.94811 D37 3.00484 0.00000 0.00000 0.00011 0.00011 3.00495 D38 0.87691 0.00000 0.00000 0.00009 0.00009 0.87700 D39 -1.14338 0.00000 0.00000 0.00009 0.00009 -1.14329 D40 -3.04273 -0.00000 0.00000 -0.00006 -0.00006 -3.04280 D41 -0.95441 -0.00000 0.00000 -0.00007 -0.00007 -0.95449 D42 1.15739 -0.00000 0.00000 -0.00006 -0.00006 1.15733 D43 1.00859 -0.00000 0.00000 -0.00009 -0.00009 1.00850 D44 3.09691 -0.00000 0.00000 -0.00010 -0.00010 3.09681 D45 -1.07447 -0.00000 0.00000 -0.00009 -0.00009 -1.07456 D46 -1.09221 0.00000 0.00000 -0.00008 -0.00008 -1.09229 D47 0.99611 0.00000 0.00000 -0.00009 -0.00009 0.99602 D48 3.10791 0.00000 0.00000 -0.00008 -0.00008 3.10783 D49 -1.03504 -0.00000 0.00000 0.00006 0.00006 -1.03498 D50 1.07378 0.00000 0.00000 0.00010 0.00010 1.07388 D51 3.11990 0.00000 0.00000 0.00009 0.00009 3.11998 D52 1.08073 0.00000 0.00000 0.00008 0.00008 1.08081 D53 -3.09364 0.00000 0.00000 0.00011 0.00011 -3.09352 D54 -1.04752 0.00000 0.00000 0.00010 0.00010 -1.04742 D55 3.12952 0.00000 0.00000 0.00009 0.00009 3.12961 D56 -1.04485 0.00000 0.00000 0.00012 0.00012 -1.04472 D57 1.00127 0.00000 0.00000 0.00011 0.00011 1.00138 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-7.354973D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4984 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5337 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3903 -DE/DX = 0.0 ! ! R6 R(2,16) 1.2923 -DE/DX = 0.0 ! ! R7 R(2,18) 1.086 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4945 -DE/DX = 0.0 ! ! R9 R(3,17) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5365 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1015 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5343 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5308 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0957 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0907 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0903 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0913 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7627 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.7074 -DE/DX = 0.0 ! ! A3 A(2,1,20) 105.9639 -DE/DX = 0.0 ! ! A4 A(6,1,19) 112.1425 -DE/DX = 0.0 ! ! A5 A(6,1,20) 111.5305 -DE/DX = 0.0 ! ! A6 A(19,1,20) 105.2787 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9616 -DE/DX = 0.0 ! ! A8 A(1,2,16) 112.4777 -DE/DX = 0.0 ! ! A9 A(1,2,18) 118.9725 -DE/DX = 0.0 ! ! A10 A(3,2,16) 60.2586 -DE/DX = 0.0 ! ! A11 A(3,2,18) 117.7723 -DE/DX = 0.0 ! ! A12 A(16,2,18) 101.3354 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.2986 -DE/DX = 0.0 ! ! A14 A(2,3,17) 117.7414 -DE/DX = 0.0 ! ! A15 A(4,3,17) 118.9375 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.7999 -DE/DX = 0.0 ! ! A17 A(3,4,11) 102.2276 -DE/DX = 0.0 ! ! A18 A(3,4,12) 112.1863 -DE/DX = 0.0 ! ! A19 A(5,4,11) 108.6928 -DE/DX = 0.0 ! ! A20 A(5,4,12) 113.4408 -DE/DX = 0.0 ! ! A21 A(11,4,12) 107.746 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.1543 -DE/DX = 0.0 ! ! A23 A(4,5,9) 108.7913 -DE/DX = 0.0 ! ! A24 A(4,5,10) 108.7244 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.0078 -DE/DX = 0.0 ! ! A26 A(6,5,10) 110.3631 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.6286 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.7787 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.0448 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.3602 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.3207 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.358 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.8447 -DE/DX = 0.0 ! ! A34 A(4,12,13) 109.5679 -DE/DX = 0.0 ! ! A35 A(4,12,14) 111.3812 -DE/DX = 0.0 ! ! A36 A(4,12,15) 111.0268 -DE/DX = 0.0 ! ! A37 A(13,12,14) 108.1779 -DE/DX = 0.0 ! ! A38 A(13,12,15) 108.1147 -DE/DX = 0.0 ! ! A39 A(14,12,15) 108.4703 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.7245 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -78.9123 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 162.9085 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 114.2793 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 46.0915 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -72.0877 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -132.9999 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) 158.8124 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 40.6332 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 41.1338 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -79.8529 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 163.645 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -81.9772 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 157.0361 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 40.5341 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 160.2233 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) 39.2366 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) -77.2654 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -3.4245 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) 174.8278 -DE/DX = 0.0 ! ! D21 D(16,2,3,4) 95.4521 -DE/DX = 0.0 ! ! D22 D(16,2,3,17) -86.2956 -DE/DX = 0.0 ! ! D23 D(18,2,3,4) -177.1295 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 1.1228 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -13.5011 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) 102.5945 -DE/DX = 0.0 ! ! D27 D(2,3,4,12) -142.2429 -DE/DX = 0.0 ! ! D28 D(17,3,4,5) 168.2664 -DE/DX = 0.0 ! ! D29 D(17,3,4,11) -75.638 -DE/DX = 0.0 ! ! D30 D(17,3,4,12) 39.5246 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 44.0886 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -77.8333 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 166.4129 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -68.0061 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) 170.0721 -DE/DX = 0.0 ! ! D36 D(11,4,5,10) 54.3183 -DE/DX = 0.0 ! ! D37 D(12,4,5,6) 172.1648 -DE/DX = 0.0 ! ! D38 D(12,4,5,9) 50.243 -DE/DX = 0.0 ! ! D39 D(12,4,5,10) -65.5108 -DE/DX = 0.0 ! ! D40 D(3,4,12,13) -174.3358 -DE/DX = 0.0 ! ! D41 D(3,4,12,14) -54.6839 -DE/DX = 0.0 ! ! D42 D(3,4,12,15) 66.3135 -DE/DX = 0.0 ! ! D43 D(5,4,12,13) 57.7879 -DE/DX = 0.0 ! ! D44 D(5,4,12,14) 177.4397 -DE/DX = 0.0 ! ! D45 D(5,4,12,15) -61.5629 -DE/DX = 0.0 ! ! D46 D(11,4,12,13) -62.5789 -DE/DX = 0.0 ! ! D47 D(11,4,12,14) 57.073 -DE/DX = 0.0 ! ! D48 D(11,4,12,15) 178.0704 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -59.3035 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) 61.5229 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) 178.7569 -DE/DX = 0.0 ! ! D52 D(9,5,6,1) 61.9213 -DE/DX = 0.0 ! ! D53 D(9,5,6,7) -177.2523 -DE/DX = 0.0 ! ! D54 D(9,5,6,8) -60.0183 -DE/DX = 0.0 ! ! D55 D(10,5,6,1) 179.3083 -DE/DX = 0.0 ! ! D56 D(10,5,6,7) -59.8653 -DE/DX = 0.0 ! ! D57 D(10,5,6,8) 57.3687 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000243 0.028031 -0.041588 2 6 0 -0.007176 -0.095703 1.451680 3 6 0 1.152156 -0.069746 2.218620 4 6 0 2.523642 0.009243 1.630125 5 6 0 2.514030 -0.275991 0.120411 6 6 0 1.368537 0.443881 -0.595791 7 1 0 1.488838 1.524166 -0.475713 8 1 0 1.402317 0.239269 -1.666163 9 1 0 2.431746 -1.357692 -0.033913 10 1 0 3.474100 0.027047 -0.299305 11 1 0 2.784549 1.067772 1.787765 12 6 0 3.536866 -0.842655 2.405769 13 1 0 4.537020 -0.676270 2.004427 14 1 0 3.547484 -0.581805 3.465358 15 1 0 3.306573 -1.906287 2.313559 16 1 0 0.517532 -1.204492 1.858177 17 1 0 1.043698 -0.080016 3.300129 18 1 0 -0.959284 -0.106018 1.973948 19 1 0 -0.350682 -0.914084 -0.473559 20 1 0 -0.772027 0.762633 -0.286364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498404 0.000000 3 C 2.538700 1.390295 0.000000 4 C 3.026965 2.539271 1.494503 0.000000 5 C 2.537281 2.856792 2.509924 1.536453 0.000000 6 C 1.533721 2.525050 2.869067 2.545169 1.530789 7 H 2.154716 2.928631 3.148546 2.792913 2.155678 8 H 2.156311 3.437997 3.905075 3.489383 2.166390 9 H 2.798660 3.122170 2.893106 2.155453 1.095748 10 H 3.483403 3.898756 3.426476 2.150904 1.090746 11 H 3.489979 3.043084 2.035753 1.101547 2.158460 12 C 4.388092 3.745458 2.513813 1.534267 2.567131 13 H 5.026387 4.614359 3.445440 2.159565 2.793247 14 H 5.025285 4.114220 2.748483 2.183041 3.514288 15 H 4.496679 3.873239 2.832562 2.179293 2.845328 16 H 2.322888 1.292274 1.349190 2.355767 2.804987 17 H 3.502505 2.126346 1.086983 2.233185 3.508688 18 H 2.236302 1.085992 2.125878 3.501753 3.940609 19 H 1.094226 2.119974 3.196757 3.679641 2.994418 20 H 1.093598 2.083875 3.266539 3.886124 3.470213 6 7 8 9 10 6 C 0.000000 7 H 1.093575 0.000000 8 H 1.090276 1.753743 0.000000 9 H 2.166053 3.064208 2.504845 0.000000 10 H 2.166807 2.492739 2.491109 1.753407 0.000000 11 H 2.841773 2.647734 3.811378 3.053826 2.431964 12 C 3.919973 4.254315 4.723080 2.727380 2.842137 13 H 4.249137 4.503824 4.913024 3.008545 2.632799 14 H 4.721523 4.919876 5.622136 3.753900 3.814285 15 H 4.212315 4.780398 4.905893 2.564548 3.254674 16 H 3.076249 3.719685 3.910021 2.695866 3.861698 17 H 3.944387 4.126565 4.989450 3.830792 4.344449 18 H 3.510655 3.827747 4.352791 4.134886 4.984002 19 H 2.194248 3.054325 2.413614 2.851664 3.942721 20 H 2.186175 2.393178 2.627837 3.850152 4.309391 11 12 13 14 15 11 H 0.000000 12 C 2.144211 0.000000 13 H 2.481890 1.090444 0.000000 14 H 2.473356 1.091276 1.767038 0.000000 15 H 3.064962 1.092177 1.767061 1.771703 0.000000 16 H 3.210531 3.089848 4.056685 3.485883 2.911810 17 H 2.575893 2.756335 3.773283 2.558913 3.070698 18 H 3.927942 4.576512 5.525891 4.770916 4.642611 19 H 4.344078 4.838250 5.485126 5.551683 4.704042 20 H 4.128481 5.328328 5.958536 5.877168 5.524284 16 17 18 19 20 16 H 0.000000 17 H 1.902767 0.000000 18 H 1.844189 2.402368 0.000000 19 H 2.505021 4.108612 2.648332 0.000000 20 H 3.183017 4.107292 2.428709 1.738951 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 -1.933609 0.108390 0.206869 2 6 0 -1.051540 1.309109 0.047368 3 6 0 0.304003 1.218054 -0.247814 4 6 0 1.033245 -0.081398 -0.362583 5 6 0 0.209664 -1.249602 0.201069 6 6 0 -1.254178 -1.191011 -0.242833 7 1 0 -1.304780 -1.261382 -1.332968 8 1 0 -1.805491 -2.043480 0.154724 9 1 0 0.270832 -1.229178 1.294917 10 1 0 0.666310 -2.186802 -0.119645 11 1 0 1.119948 -0.204689 -1.453770 12 6 0 2.453094 -0.001789 0.213321 13 1 0 2.979303 -0.936724 0.018203 14 1 0 3.022102 0.810541 -0.241907 15 1 0 2.429458 0.155465 1.293860 16 1 0 -0.180467 1.411827 0.996395 17 1 0 0.845475 2.142869 -0.429629 18 1 0 -1.500913 2.297656 0.062177 19 1 0 -2.273328 0.057998 1.245802 20 1 0 -2.832529 0.315378 -0.380544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3927238 2.2389374 1.6248282 ********************************************************************** 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 -- -10.28911 -10.28375 -10.21948 -10.20947 -10.18825 Alpha occ. eigenvalues -- -10.18746 -10.17894 -0.93205 -0.82275 -0.80697 Alpha occ. eigenvalues -- -0.71913 -0.65787 -0.64616 -0.56536 -0.56092 Alpha occ. eigenvalues -- -0.50575 -0.49055 -0.47481 -0.45170 -0.43924 Alpha occ. eigenvalues -- -0.42615 -0.41407 -0.39357 -0.36614 -0.35808 Alpha occ. eigenvalues -- -0.35406 -0.34762 Alpha virt. eigenvalues -- -0.09376 -0.01845 0.00950 0.01696 0.02020 Alpha virt. eigenvalues -- 0.02535 0.03683 0.04374 0.05029 0.05959 Alpha virt. eigenvalues -- 0.06688 0.07327 0.08118 0.08162 0.08994 Alpha virt. eigenvalues -- 0.09639 0.10200 0.11487 0.12113 0.12967 Alpha virt. eigenvalues -- 0.13435 0.14570 0.14805 0.15115 0.16099 Alpha virt. eigenvalues -- 0.16349 0.16788 0.17133 0.17268 0.18168 Alpha virt. eigenvalues -- 0.18990 0.19975 0.20429 0.21112 0.21525 Alpha virt. eigenvalues -- 0.22360 0.22581 0.23391 0.23562 0.24252 Alpha virt. eigenvalues -- 0.25243 0.25539 0.26902 0.28080 0.28379 Alpha virt. eigenvalues -- 0.30831 0.31064 0.33214 0.34942 0.35867 Alpha virt. eigenvalues -- 0.37250 0.39972 0.40169 0.42055 0.44934 Alpha virt. eigenvalues -- 0.45490 0.46937 0.48316 0.49383 0.51154 Alpha virt. eigenvalues -- 0.51794 0.52551 0.52918 0.54259 0.54346 Alpha virt. eigenvalues -- 0.57012 0.58047 0.58617 0.59591 0.60363 Alpha virt. eigenvalues -- 0.61540 0.62903 0.63234 0.64322 0.64871 Alpha virt. eigenvalues -- 0.66693 0.67623 0.68849 0.69354 0.70054 Alpha virt. eigenvalues -- 0.71496 0.73108 0.74391 0.74498 0.75438 Alpha virt. eigenvalues -- 0.76864 0.79407 0.82110 0.84469 0.86292 Alpha virt. eigenvalues -- 0.86526 0.88952 0.91670 0.93791 0.96867 Alpha virt. eigenvalues -- 0.98598 0.98814 1.03073 1.04806 1.08483 Alpha virt. eigenvalues -- 1.10032 1.12845 1.14309 1.16264 1.18490 Alpha virt. eigenvalues -- 1.18933 1.21352 1.21929 1.24856 1.25952 Alpha virt. eigenvalues -- 1.27113 1.28197 1.30469 1.31541 1.33167 Alpha virt. eigenvalues -- 1.35516 1.37226 1.38871 1.41095 1.43401 Alpha virt. eigenvalues -- 1.45989 1.47559 1.48681 1.49533 1.52561 Alpha virt. eigenvalues -- 1.61603 1.65113 1.68593 1.74858 1.78544 Alpha virt. eigenvalues -- 1.79859 1.82137 1.84039 1.87419 1.88147 Alpha virt. eigenvalues -- 1.91920 1.94677 1.96551 1.97052 2.03331 Alpha virt. eigenvalues -- 2.05542 2.06147 2.11474 2.13859 2.16182 Alpha virt. eigenvalues -- 2.19007 2.20849 2.25037 2.26481 2.27446 Alpha virt. eigenvalues -- 2.29021 2.30759 2.32605 2.34981 2.36143 Alpha virt. eigenvalues -- 2.36774 2.39460 2.43504 2.46249 2.49341 Alpha virt. eigenvalues -- 2.50449 2.51340 2.57157 2.63939 2.65328 Alpha virt. eigenvalues -- 2.65773 2.68681 2.70195 2.71745 2.73290 Alpha virt. eigenvalues -- 2.76292 2.76861 2.79920 2.83988 2.84550 Alpha virt. eigenvalues -- 2.85203 2.87816 2.94559 2.97644 3.05392 Alpha virt. eigenvalues -- 3.06012 3.09681 3.14626 3.18110 3.23577 Alpha virt. eigenvalues -- 3.24307 3.27437 3.29177 3.30904 3.33888 Alpha virt. eigenvalues -- 3.36037 3.36251 3.41578 3.44070 3.44906 Alpha virt. eigenvalues -- 3.46999 3.49117 3.49755 3.51709 3.53283 Alpha virt. eigenvalues -- 3.54897 3.55641 3.56968 3.58786 3.60357 Alpha virt. eigenvalues -- 3.61209 3.64040 3.64992 3.66584 3.69104 Alpha virt. eigenvalues -- 3.70357 3.72236 3.74293 3.77787 3.80439 Alpha virt. eigenvalues -- 3.83683 3.85953 3.93295 3.99619 4.03961 Alpha virt. eigenvalues -- 4.08139 4.19662 4.22237 4.23098 4.24899 Alpha virt. eigenvalues -- 4.28390 4.33627 4.37443 4.44678 4.51045 Alpha virt. eigenvalues -- 4.53322 4.57186 4.87910 23.76498 23.85136 Alpha virt. eigenvalues -- 23.91274 23.92255 24.01305 24.06019 24.08881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273157 0.204633 -0.003499 -0.073032 0.040578 0.093804 2 C 0.204633 4.997046 0.308663 0.073046 -0.107491 0.071089 3 C -0.003499 0.308663 5.477251 -0.039806 0.119037 -0.086805 4 C -0.073032 0.073046 -0.039806 5.288491 -0.047162 0.068754 5 C 0.040578 -0.107491 0.119037 -0.047162 5.496568 0.005115 6 C 0.093804 0.071089 -0.086805 0.068754 0.005115 5.409326 7 H -0.060165 0.011400 -0.023459 0.019968 -0.049300 0.452474 8 H -0.039973 0.011317 0.002979 0.000284 -0.034139 0.425804 9 H 0.004388 0.008113 -0.042873 -0.007274 0.447224 -0.058987 10 H 0.010843 -0.007597 0.030359 -0.055373 0.409798 -0.012969 11 H 0.004683 -0.000640 -0.091609 0.504654 -0.050347 -0.005654 12 C 0.044865 -0.063861 -0.061985 0.106172 0.088138 -0.113125 13 H 0.001658 -0.002092 0.034517 -0.034242 -0.026411 0.002831 14 H -0.001847 0.015033 -0.027332 -0.043586 0.020952 0.000933 15 H -0.000702 -0.010506 -0.028089 0.015674 -0.022258 -0.004156 16 H -0.049317 0.214264 0.166687 -0.017177 -0.021901 0.034648 17 H 0.004571 -0.014807 0.391080 -0.037447 0.010998 -0.000893 18 H -0.008943 0.383225 -0.019050 -0.005267 0.003544 0.002700 19 H 0.425005 -0.032089 -0.022293 0.017547 -0.002761 -0.035957 20 H 0.430007 -0.056865 0.018263 -0.006631 0.008510 -0.041248 7 8 9 10 11 12 1 C -0.060165 -0.039973 0.004388 0.010843 0.004683 0.044865 2 C 0.011400 0.011317 0.008113 -0.007597 -0.000640 -0.063861 3 C -0.023459 0.002979 -0.042873 0.030359 -0.091609 -0.061985 4 C 0.019968 0.000284 -0.007274 -0.055373 0.504654 0.106172 5 C -0.049300 -0.034139 0.447224 0.409798 -0.050347 0.088138 6 C 0.452474 0.425804 -0.058987 -0.012969 -0.005654 -0.113125 7 H 0.549125 -0.034218 0.005870 -0.006319 -0.000350 0.000335 8 H -0.034218 0.554713 -0.005634 -0.004482 -0.000031 -0.000335 9 H 0.005870 -0.005634 0.535595 -0.032714 0.005644 -0.005172 10 H -0.006319 -0.004482 -0.032714 0.549275 -0.008331 -0.011316 11 H -0.000350 -0.000031 0.005644 -0.008331 0.534708 -0.039854 12 C 0.000335 -0.000335 -0.005172 -0.011316 -0.039854 5.392384 13 H -0.000006 -0.000020 -0.000496 0.003225 -0.006451 0.400801 14 H -0.000018 0.000011 -0.000261 -0.000122 -0.005879 0.413272 15 H -0.000010 0.000015 0.003160 -0.000161 0.005974 0.424703 16 H -0.000438 -0.000151 0.001867 -0.000065 0.003734 -0.034388 17 H -0.000075 0.000077 -0.000173 -0.000196 -0.001017 0.001499 18 H -0.000087 -0.000179 -0.000121 0.000064 -0.000446 0.002304 19 H 0.005894 -0.009101 0.000519 -0.000194 -0.000256 0.001796 20 H -0.008369 -0.000742 -0.000036 -0.000210 0.000262 -0.000293 13 14 15 16 17 18 1 C 0.001658 -0.001847 -0.000702 -0.049317 0.004571 -0.008943 2 C -0.002092 0.015033 -0.010506 0.214264 -0.014807 0.383225 3 C 0.034517 -0.027332 -0.028089 0.166687 0.391080 -0.019050 4 C -0.034242 -0.043586 0.015674 -0.017177 -0.037447 -0.005267 5 C -0.026411 0.020952 -0.022258 -0.021901 0.010998 0.003544 6 C 0.002831 0.000933 -0.004156 0.034648 -0.000893 0.002700 7 H -0.000006 -0.000018 -0.000010 -0.000438 -0.000075 -0.000087 8 H -0.000020 0.000011 0.000015 -0.000151 0.000077 -0.000179 9 H -0.000496 -0.000261 0.003160 0.001867 -0.000173 -0.000121 10 H 0.003225 -0.000122 -0.000161 -0.000065 -0.000196 0.000064 11 H -0.006451 -0.005879 0.005974 0.003734 -0.001017 -0.000446 12 C 0.400801 0.413272 0.424703 -0.034388 0.001499 0.002304 13 H 0.531149 -0.022158 -0.027542 0.000010 -0.000279 0.000016 14 H -0.022158 0.530720 -0.028608 -0.000240 0.003830 -0.000021 15 H -0.027542 -0.028608 0.519691 0.002801 0.000191 -0.000053 16 H 0.000010 -0.000240 0.002801 0.438460 -0.006847 -0.007583 17 H -0.000279 0.003830 0.000191 -0.006847 0.448151 -0.003597 18 H 0.000016 -0.000021 -0.000053 -0.007583 -0.003597 0.451636 19 H -0.000007 -0.000002 -0.000042 -0.008774 -0.000106 0.001262 20 H -0.000001 -0.000003 0.000004 0.002778 -0.000248 -0.005450 19 20 1 C 0.425005 0.430007 2 C -0.032089 -0.056865 3 C -0.022293 0.018263 4 C 0.017547 -0.006631 5 C -0.002761 0.008510 6 C -0.035957 -0.041248 7 H 0.005894 -0.008369 8 H -0.009101 -0.000742 9 H 0.000519 -0.000036 10 H -0.000194 -0.000210 11 H -0.000256 0.000262 12 C 0.001796 -0.000293 13 H -0.000007 -0.000001 14 H -0.000002 -0.000003 15 H -0.000042 0.000004 16 H -0.008774 0.002778 17 H -0.000106 -0.000248 18 H 0.001262 -0.005450 19 H 0.513106 -0.026661 20 H -0.026661 0.519810 Mulliken charges: 1 1 C -0.300716 2 C -0.001880 3 C -0.102036 4 C 0.272408 5 C -0.288692 6 C -0.207683 7 H 0.137749 8 H 0.133804 9 H 0.141360 10 H 0.136486 11 H 0.151207 12 C -0.545941 13 H 0.145498 14 H 0.145326 15 H 0.149915 16 H 0.281633 17 H 0.205287 18 H 0.206043 19 H 0.173113 20 H 0.167120 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039517 2 C 0.485796 3 C 0.103251 4 C 0.423615 5 C -0.010846 6 C 0.063869 12 C -0.105201 Electronic spatial extent (au): = 807.4498 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3679 Y= 4.1151 Z= 0.3559 Tot= 4.3511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6924 YY= -32.2811 ZZ= -40.2799 XY= -1.6237 XZ= -1.4613 YZ= 0.8318 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7254 YY= 3.1367 ZZ= -4.8621 XY= -1.6237 XZ= -1.4613 YZ= 0.8318 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.9963 YYY= 18.6439 ZZZ= 1.0093 XYY= -3.7787 XXY= 5.5535 XXZ= -0.9836 XZZ= -1.1152 YZZ= 2.2467 YYZ= -0.0064 XYZ= -0.3851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -612.2157 YYYY= -283.3068 ZZZZ= -91.0631 XXXY= -8.6521 XXXZ= -3.8200 YYYX= -8.8748 YYYZ= -0.2242 ZZZX= -3.1696 ZZZY= 2.8259 XXYY= -146.2630 XXZZ= -121.0898 YYZZ= -70.2373 XXYZ= -2.4451 YYXZ= -4.9940 ZZXY= 0.5501 N-N= 3.192346858063D+02 E-N=-1.262401205171D+03 KE= 2.730254020752D+02 B after Tr= -0.014463 0.053020 0.040502 Rot= 0.999981 0.003102 -0.002778 0.004592 Ang= 0.71 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=1.49840376 B2=1.39029526 B3=1.49450326 B4=1.53645291 B5=1.53372103 B6=1.09357512 B7=1.09027615 B8=1.09574756 B9=1.09074648 B10=1.10154724 B11=1.53426732 B12=1.09044435 B13=1.0912762 B14=1.09217696 B15=1.34919026 B16=1.08698267 B17=1.08599219 B18=1.09422551 B19=1.09359769 A1=122.96156204 A2=123.29862862 A3=111.79994474 A4=112.7626705 A5=109.04483184 A6=109.36021325 A7=110.00776666 A8=110.36308988 A9=102.22762101 A10=112.18631114 A11=109.56789886 A12=111.38119835 A13=111.02680617 A14=56.26806646 A15=117.74138112 A16=118.97254265 A17=108.70735278 A18=105.9639353 D1=-3.42452351 D2=-13.50108784 D3=-10.72451654 D4=-79.85294763 D5=163.64504995 D6=61.9212601 D7=179.30825145 D8=102.59449361 D9=-142.24292403 D10=-174.33576741 D11=-54.68392763 D12=66.31348519 D13=-98.87662559 D14=174.82776209 D15=162.90852227 D16=114.27928579 D17=-132.99988587 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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 TS2-3\\1,1\C,0.0002431936,0.0280313099,-0.041587635\C,-0.007176472,-0 .0957032298,1.4516801003\C,1.152155569,-0.0697463632,2.2186197085\C,2. 5236418926,0.0092428001,1.6301250419\C,2.5140297222,-0.2759911993,0.12 0410923\C,1.368536706,0.4438812138,-0.5957914889\H,1.4888382829,1.5241 660336,-0.4757132249\H,1.4023170937,0.2392693812,-1.6661629089\H,2.431 7463833,-1.3576918245,-0.0339131649\H,3.4740998578,0.0270468993,-0.299 3046127\H,2.7845490387,1.0677716638,1.7877652343\C,3.536865584,-0.8426 55369,2.4057689496\H,4.5370202241,-0.6762700843,2.0044268014\H,3.54748 43554,-0.5818053329,3.4653576684\H,3.3065727394,-1.9062873755,2.313559 0432\H,0.5175318672,-1.2044922779,1.8581771618\H,1.0436983292,-0.08001 631,3.300129248\H,-0.9592839941,-0.1060180958,1.9739481404\H,-0.350682 2796,-0.9140839251,-0.4735594775\H,-0.7720271425,0.7626326322,-0.28636 37345\\Version=ES64L-G16RevC.01\State=1-A\HF=-274.4317285\RMSD=8.018e- 09\RMSF=8.380e-06\Dipole=-1.415336,-0.1693054,0.9479198\Quadrupole=3.0 218326,-3.7359288,0.7140962,0.6596879,-0.6927385,-0.6174919\PG=C01 [X( C7H13)]\\@ The archive entry for this job was punched. THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 5 hours 55 minutes 26.9 seconds. Elapsed time: 0 days 0 hours 29 minutes 50.8 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 30 18:09:48 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-13362/557387/Gau-7908.chk" ----------------------------------- C7H13(+1) methylcyclohexylium TS2-3 ----------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0002431936,0.0280313099,-0.041587635 C,0,-0.007176472,-0.0957032298,1.4516801003 C,0,1.152155569,-0.0697463632,2.2186197085 C,0,2.5236418926,0.0092428001,1.6301250419 C,0,2.5140297222,-0.2759911993,0.120410923 C,0,1.368536706,0.4438812138,-0.5957914889 H,0,1.4888382829,1.5241660336,-0.4757132249 H,0,1.4023170937,0.2392693812,-1.6661629089 H,0,2.4317463833,-1.3576918245,-0.0339131649 H,0,3.4740998578,0.0270468993,-0.2993046127 H,0,2.7845490387,1.0677716638,1.7877652343 C,0,3.536865584,-0.842655369,2.4057689496 H,0,4.5370202241,-0.6762700843,2.0044268014 H,0,3.5474843554,-0.5818053329,3.4653576684 H,0,3.3065727394,-1.9062873755,2.3135590432 H,0,0.5175318672,-1.2044922779,1.8581771618 H,0,1.0436983292,-0.08001631,3.300129248 H,0,-0.9592839941,-0.1060180958,1.9739481404 H,0,-0.3506822796,-0.9140839251,-0.4735594775 H,0,-0.7720271425,0.7626326322,-0.2863637345 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4984 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5337 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0942 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0936 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3903 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.2923 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.086 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4945 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.087 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5365 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.1015 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.5343 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5308 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0957 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0936 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0903 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0904 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0913 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.0922 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.7627 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 108.7074 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 105.9639 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 112.1425 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 111.5305 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 105.2787 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.9616 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 112.4777 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 118.9725 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 60.2586 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 117.7723 calculate D2E/DX2 analytically ! ! A12 A(16,2,18) 101.3354 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 123.2986 calculate D2E/DX2 analytically ! ! A14 A(2,3,17) 117.7414 calculate D2E/DX2 analytically ! ! A15 A(4,3,17) 118.9375 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.7999 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 102.2276 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 112.1863 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 108.6928 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 113.4408 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 107.746 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 112.1543 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 108.7913 calculate D2E/DX2 analytically ! ! A24 A(4,5,10) 108.7244 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 110.0078 calculate D2E/DX2 analytically ! ! A26 A(6,5,10) 110.3631 calculate D2E/DX2 analytically ! ! A27 A(9,5,10) 106.6286 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.7787 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 109.0448 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 109.3602 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 109.3207 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 110.358 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 106.8447 calculate D2E/DX2 analytically ! ! A34 A(4,12,13) 109.5679 calculate D2E/DX2 analytically ! ! A35 A(4,12,14) 111.3812 calculate D2E/DX2 analytically ! ! A36 A(4,12,15) 111.0268 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 108.1779 calculate D2E/DX2 analytically ! ! A38 A(13,12,15) 108.1147 calculate D2E/DX2 analytically ! ! A39 A(14,12,15) 108.4703 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.7245 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,16) -78.9123 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 162.9085 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 114.2793 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,16) 46.0915 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) -72.0877 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -132.9999 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,16) 158.8124 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 40.6332 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 41.1338 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) -79.8529 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,8) 163.645 calculate D2E/DX2 analytically ! ! D13 D(19,1,6,5) -81.9772 calculate D2E/DX2 analytically ! ! D14 D(19,1,6,7) 157.0361 calculate D2E/DX2 analytically ! ! D15 D(19,1,6,8) 40.5341 calculate D2E/DX2 analytically ! ! D16 D(20,1,6,5) 160.2233 calculate D2E/DX2 analytically ! ! D17 D(20,1,6,7) 39.2366 calculate D2E/DX2 analytically ! ! D18 D(20,1,6,8) -77.2654 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -3.4245 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,17) 174.8278 calculate D2E/DX2 analytically ! ! D21 D(16,2,3,4) 95.4521 calculate D2E/DX2 analytically ! ! D22 D(16,2,3,17) -86.2956 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,4) -177.1295 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 1.1228 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -13.5011 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,11) 102.5945 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,12) -142.2429 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,5) 168.2664 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,11) -75.638 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,12) 39.5246 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 44.0886 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -77.8333 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,10) 166.4129 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -68.0061 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,9) 170.0721 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,10) 54.3183 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,6) 172.1648 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,9) 50.243 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,10) -65.5108 calculate D2E/DX2 analytically ! ! D40 D(3,4,12,13) -174.3358 calculate D2E/DX2 analytically ! ! D41 D(3,4,12,14) -54.6839 calculate D2E/DX2 analytically ! ! D42 D(3,4,12,15) 66.3135 calculate D2E/DX2 analytically ! ! D43 D(5,4,12,13) 57.7879 calculate D2E/DX2 analytically ! ! D44 D(5,4,12,14) 177.4397 calculate D2E/DX2 analytically ! ! D45 D(5,4,12,15) -61.5629 calculate D2E/DX2 analytically ! ! D46 D(11,4,12,13) -62.5789 calculate D2E/DX2 analytically ! ! D47 D(11,4,12,14) 57.073 calculate D2E/DX2 analytically ! ! D48 D(11,4,12,15) 178.0704 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) -59.3035 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,7) 61.5229 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,8) 178.7569 calculate D2E/DX2 analytically ! ! D52 D(9,5,6,1) 61.9213 calculate D2E/DX2 analytically ! ! D53 D(9,5,6,7) -177.2523 calculate D2E/DX2 analytically ! ! D54 D(9,5,6,8) -60.0183 calculate D2E/DX2 analytically ! ! D55 D(10,5,6,1) 179.3083 calculate D2E/DX2 analytically ! ! D56 D(10,5,6,7) -59.8653 calculate D2E/DX2 analytically ! ! D57 D(10,5,6,8) 57.3687 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 0.000243 0.028031 -0.041588 2 6 0 -0.007176 -0.095703 1.451680 3 6 0 1.152156 -0.069746 2.218620 4 6 0 2.523642 0.009243 1.630125 5 6 0 2.514030 -0.275991 0.120411 6 6 0 1.368537 0.443881 -0.595791 7 1 0 1.488838 1.524166 -0.475713 8 1 0 1.402317 0.239269 -1.666163 9 1 0 2.431746 -1.357692 -0.033913 10 1 0 3.474100 0.027047 -0.299305 11 1 0 2.784549 1.067772 1.787765 12 6 0 3.536866 -0.842655 2.405769 13 1 0 4.537020 -0.676270 2.004427 14 1 0 3.547484 -0.581805 3.465358 15 1 0 3.306573 -1.906287 2.313559 16 1 0 0.517532 -1.204492 1.858177 17 1 0 1.043698 -0.080016 3.300129 18 1 0 -0.959284 -0.106018 1.973948 19 1 0 -0.350682 -0.914084 -0.473559 20 1 0 -0.772027 0.762633 -0.286364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498404 0.000000 3 C 2.538700 1.390295 0.000000 4 C 3.026965 2.539271 1.494503 0.000000 5 C 2.537281 2.856792 2.509924 1.536453 0.000000 6 C 1.533721 2.525050 2.869067 2.545169 1.530789 7 H 2.154716 2.928631 3.148546 2.792913 2.155678 8 H 2.156311 3.437997 3.905075 3.489383 2.166390 9 H 2.798660 3.122170 2.893106 2.155453 1.095748 10 H 3.483403 3.898756 3.426476 2.150904 1.090746 11 H 3.489979 3.043084 2.035753 1.101547 2.158460 12 C 4.388092 3.745458 2.513813 1.534267 2.567131 13 H 5.026387 4.614359 3.445440 2.159565 2.793247 14 H 5.025285 4.114220 2.748483 2.183041 3.514288 15 H 4.496679 3.873239 2.832562 2.179293 2.845328 16 H 2.322888 1.292274 1.349190 2.355767 2.804987 17 H 3.502505 2.126346 1.086983 2.233185 3.508688 18 H 2.236302 1.085992 2.125878 3.501753 3.940609 19 H 1.094226 2.119974 3.196757 3.679641 2.994418 20 H 1.093598 2.083875 3.266539 3.886124 3.470213 6 7 8 9 10 6 C 0.000000 7 H 1.093575 0.000000 8 H 1.090276 1.753743 0.000000 9 H 2.166053 3.064208 2.504845 0.000000 10 H 2.166807 2.492739 2.491109 1.753407 0.000000 11 H 2.841773 2.647734 3.811378 3.053826 2.431964 12 C 3.919973 4.254315 4.723080 2.727380 2.842137 13 H 4.249137 4.503824 4.913024 3.008545 2.632799 14 H 4.721523 4.919876 5.622136 3.753900 3.814285 15 H 4.212315 4.780398 4.905893 2.564548 3.254674 16 H 3.076249 3.719685 3.910021 2.695866 3.861698 17 H 3.944387 4.126565 4.989450 3.830792 4.344449 18 H 3.510655 3.827747 4.352791 4.134886 4.984002 19 H 2.194248 3.054325 2.413614 2.851664 3.942721 20 H 2.186175 2.393178 2.627837 3.850152 4.309391 11 12 13 14 15 11 H 0.000000 12 C 2.144211 0.000000 13 H 2.481890 1.090444 0.000000 14 H 2.473356 1.091276 1.767038 0.000000 15 H 3.064962 1.092177 1.767061 1.771703 0.000000 16 H 3.210531 3.089848 4.056685 3.485883 2.911810 17 H 2.575893 2.756335 3.773283 2.558913 3.070698 18 H 3.927942 4.576512 5.525891 4.770916 4.642611 19 H 4.344078 4.838250 5.485126 5.551683 4.704042 20 H 4.128481 5.328328 5.958536 5.877168 5.524284 16 17 18 19 20 16 H 0.000000 17 H 1.902767 0.000000 18 H 1.844189 2.402368 0.000000 19 H 2.505021 4.108612 2.648332 0.000000 20 H 3.183017 4.107292 2.428709 1.738951 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 -1.933609 0.108390 0.206869 2 6 0 -1.051540 1.309109 0.047368 3 6 0 0.304003 1.218054 -0.247814 4 6 0 1.033245 -0.081398 -0.362583 5 6 0 0.209664 -1.249602 0.201069 6 6 0 -1.254178 -1.191011 -0.242833 7 1 0 -1.304780 -1.261382 -1.332968 8 1 0 -1.805491 -2.043480 0.154724 9 1 0 0.270832 -1.229178 1.294917 10 1 0 0.666310 -2.186802 -0.119645 11 1 0 1.119948 -0.204689 -1.453770 12 6 0 2.453094 -0.001789 0.213321 13 1 0 2.979303 -0.936724 0.018203 14 1 0 3.022102 0.810541 -0.241907 15 1 0 2.429458 0.155465 1.293860 16 1 0 -0.180467 1.411827 0.996395 17 1 0 0.845475 2.142869 -0.429629 18 1 0 -1.500913 2.297656 0.062177 19 1 0 -2.273328 0.057998 1.245802 20 1 0 -2.832529 0.315378 -0.380544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3927238 2.2389374 1.6248282 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 319.2346858063 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 -1.933609 0.108390 0.206869 2 C 2 1.9255 1.100 -1.051540 1.309109 0.047368 3 C 3 1.9255 1.100 0.304003 1.218054 -0.247814 4 C 4 1.9255 1.100 1.033245 -0.081398 -0.362583 5 C 5 1.9255 1.100 0.209664 -1.249602 0.201069 6 C 6 1.9255 1.100 -1.254178 -1.191011 -0.242833 7 H 7 1.4430 1.100 -1.304780 -1.261382 -1.332968 8 H 8 1.4430 1.100 -1.805491 -2.043480 0.154724 9 H 9 1.4430 1.100 0.270832 -1.229178 1.294917 10 H 10 1.4430 1.100 0.666310 -2.186802 -0.119645 11 H 11 1.4430 1.100 1.119948 -0.204689 -1.453770 12 C 12 1.9255 1.100 2.453094 -0.001789 0.213321 13 H 13 1.4430 1.100 2.979303 -0.936724 0.018203 14 H 14 1.4430 1.100 3.022102 0.810541 -0.241907 15 H 15 1.4430 1.100 2.429458 0.155465 1.293860 16 H 16 1.4430 1.100 -0.180467 1.411827 0.996395 17 H 17 1.4430 1.100 0.845475 2.142869 -0.429629 18 H 18 1.4430 1.100 -1.500913 2.297656 0.062177 19 H 19 1.4430 1.100 -2.273328 0.057998 1.245802 20 H 20 1.4430 1.100 -2.832529 0.315378 -0.380544 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.11D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557387/Gau-7908.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= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 402. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1082 376. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 402. Iteration 1 A^-1*A deviation from orthogonality is 9.08D-14 for 1149 1147. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.431728545 A.U. after 1 cycles NFock= 1 Conv=0.49D-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 0.67303240D+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=653394928. 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= 6.11D+01 3.22D+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= 3.19D+00 2.25D-01. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 3.58D-02 2.50D-02. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 9.61D-05 9.30D-04. 60 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.80D-07 3.23D-05. 30 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.68D-10 1.23D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 1.38D-13 3.72D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 333 with 63 vectors. Isotropic polarizability for W= 0.000000 97.68 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 -- -10.28911 -10.28375 -10.21948 -10.20947 -10.18825 Alpha occ. eigenvalues -- -10.18746 -10.17894 -0.93205 -0.82275 -0.80697 Alpha occ. eigenvalues -- -0.71913 -0.65787 -0.64616 -0.56536 -0.56092 Alpha occ. eigenvalues -- -0.50575 -0.49055 -0.47481 -0.45170 -0.43924 Alpha occ. eigenvalues -- -0.42615 -0.41407 -0.39357 -0.36614 -0.35808 Alpha occ. eigenvalues -- -0.35406 -0.34762 Alpha virt. eigenvalues -- -0.09376 -0.01845 0.00950 0.01696 0.02020 Alpha virt. eigenvalues -- 0.02535 0.03683 0.04374 0.05029 0.05959 Alpha virt. eigenvalues -- 0.06688 0.07327 0.08118 0.08162 0.08994 Alpha virt. eigenvalues -- 0.09639 0.10200 0.11487 0.12113 0.12967 Alpha virt. eigenvalues -- 0.13435 0.14570 0.14805 0.15115 0.16099 Alpha virt. eigenvalues -- 0.16349 0.16788 0.17133 0.17268 0.18168 Alpha virt. eigenvalues -- 0.18990 0.19975 0.20429 0.21112 0.21525 Alpha virt. eigenvalues -- 0.22360 0.22581 0.23391 0.23562 0.24252 Alpha virt. eigenvalues -- 0.25243 0.25539 0.26902 0.28080 0.28379 Alpha virt. eigenvalues -- 0.30831 0.31064 0.33214 0.34942 0.35867 Alpha virt. eigenvalues -- 0.37250 0.39972 0.40169 0.42055 0.44934 Alpha virt. eigenvalues -- 0.45490 0.46937 0.48316 0.49383 0.51154 Alpha virt. eigenvalues -- 0.51794 0.52551 0.52918 0.54259 0.54346 Alpha virt. eigenvalues -- 0.57012 0.58047 0.58617 0.59591 0.60363 Alpha virt. eigenvalues -- 0.61540 0.62903 0.63234 0.64322 0.64871 Alpha virt. eigenvalues -- 0.66693 0.67623 0.68849 0.69354 0.70054 Alpha virt. eigenvalues -- 0.71496 0.73108 0.74391 0.74498 0.75438 Alpha virt. eigenvalues -- 0.76864 0.79407 0.82110 0.84469 0.86292 Alpha virt. eigenvalues -- 0.86526 0.88952 0.91670 0.93791 0.96867 Alpha virt. eigenvalues -- 0.98598 0.98814 1.03073 1.04806 1.08483 Alpha virt. eigenvalues -- 1.10032 1.12845 1.14309 1.16264 1.18490 Alpha virt. eigenvalues -- 1.18933 1.21352 1.21929 1.24856 1.25952 Alpha virt. eigenvalues -- 1.27113 1.28197 1.30469 1.31541 1.33167 Alpha virt. eigenvalues -- 1.35516 1.37226 1.38871 1.41095 1.43401 Alpha virt. eigenvalues -- 1.45989 1.47559 1.48681 1.49533 1.52561 Alpha virt. eigenvalues -- 1.61603 1.65113 1.68593 1.74858 1.78544 Alpha virt. eigenvalues -- 1.79859 1.82137 1.84039 1.87419 1.88147 Alpha virt. eigenvalues -- 1.91920 1.94677 1.96551 1.97052 2.03331 Alpha virt. eigenvalues -- 2.05542 2.06147 2.11474 2.13859 2.16182 Alpha virt. eigenvalues -- 2.19007 2.20849 2.25037 2.26481 2.27446 Alpha virt. eigenvalues -- 2.29021 2.30759 2.32605 2.34981 2.36143 Alpha virt. eigenvalues -- 2.36774 2.39460 2.43504 2.46249 2.49341 Alpha virt. eigenvalues -- 2.50449 2.51340 2.57157 2.63939 2.65328 Alpha virt. eigenvalues -- 2.65773 2.68681 2.70195 2.71745 2.73290 Alpha virt. eigenvalues -- 2.76292 2.76861 2.79920 2.83988 2.84550 Alpha virt. eigenvalues -- 2.85203 2.87816 2.94559 2.97644 3.05392 Alpha virt. eigenvalues -- 3.06012 3.09681 3.14626 3.18110 3.23577 Alpha virt. eigenvalues -- 3.24307 3.27437 3.29177 3.30904 3.33888 Alpha virt. eigenvalues -- 3.36037 3.36251 3.41578 3.44070 3.44906 Alpha virt. eigenvalues -- 3.46999 3.49117 3.49755 3.51709 3.53283 Alpha virt. eigenvalues -- 3.54897 3.55641 3.56968 3.58786 3.60357 Alpha virt. eigenvalues -- 3.61209 3.64040 3.64992 3.66584 3.69104 Alpha virt. eigenvalues -- 3.70357 3.72236 3.74293 3.77787 3.80439 Alpha virt. eigenvalues -- 3.83683 3.85953 3.93295 3.99619 4.03961 Alpha virt. eigenvalues -- 4.08139 4.19662 4.22237 4.23098 4.24899 Alpha virt. eigenvalues -- 4.28390 4.33627 4.37443 4.44678 4.51045 Alpha virt. eigenvalues -- 4.53322 4.57186 4.87910 23.76498 23.85136 Alpha virt. eigenvalues -- 23.91274 23.92255 24.01305 24.06019 24.08881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.273157 0.204633 -0.003499 -0.073032 0.040578 0.093804 2 C 0.204633 4.997046 0.308662 0.073046 -0.107491 0.071089 3 C -0.003499 0.308662 5.477250 -0.039805 0.119037 -0.086805 4 C -0.073032 0.073046 -0.039805 5.288490 -0.047162 0.068754 5 C 0.040578 -0.107491 0.119037 -0.047162 5.496567 0.005115 6 C 0.093804 0.071089 -0.086805 0.068754 0.005115 5.409327 7 H -0.060165 0.011400 -0.023459 0.019968 -0.049300 0.452473 8 H -0.039973 0.011317 0.002979 0.000284 -0.034139 0.425804 9 H 0.004388 0.008113 -0.042873 -0.007274 0.447224 -0.058987 10 H 0.010843 -0.007597 0.030359 -0.055373 0.409798 -0.012969 11 H 0.004683 -0.000640 -0.091609 0.504654 -0.050347 -0.005654 12 C 0.044865 -0.063861 -0.061985 0.106172 0.088138 -0.113125 13 H 0.001658 -0.002092 0.034517 -0.034242 -0.026411 0.002831 14 H -0.001847 0.015033 -0.027332 -0.043586 0.020952 0.000933 15 H -0.000702 -0.010506 -0.028089 0.015673 -0.022258 -0.004156 16 H -0.049317 0.214264 0.166687 -0.017177 -0.021901 0.034648 17 H 0.004571 -0.014807 0.391080 -0.037447 0.010998 -0.000893 18 H -0.008943 0.383225 -0.019050 -0.005267 0.003544 0.002700 19 H 0.425005 -0.032089 -0.022293 0.017547 -0.002761 -0.035957 20 H 0.430007 -0.056865 0.018263 -0.006631 0.008510 -0.041248 7 8 9 10 11 12 1 C -0.060165 -0.039973 0.004388 0.010843 0.004683 0.044865 2 C 0.011400 0.011317 0.008113 -0.007597 -0.000640 -0.063861 3 C -0.023459 0.002979 -0.042873 0.030359 -0.091609 -0.061985 4 C 0.019968 0.000284 -0.007274 -0.055373 0.504654 0.106172 5 C -0.049300 -0.034139 0.447224 0.409798 -0.050347 0.088138 6 C 0.452473 0.425804 -0.058987 -0.012969 -0.005654 -0.113125 7 H 0.549125 -0.034218 0.005870 -0.006319 -0.000350 0.000335 8 H -0.034218 0.554713 -0.005634 -0.004482 -0.000031 -0.000335 9 H 0.005870 -0.005634 0.535595 -0.032714 0.005644 -0.005172 10 H -0.006319 -0.004482 -0.032714 0.549275 -0.008331 -0.011316 11 H -0.000350 -0.000031 0.005644 -0.008331 0.534708 -0.039854 12 C 0.000335 -0.000335 -0.005172 -0.011316 -0.039854 5.392383 13 H -0.000006 -0.000020 -0.000496 0.003225 -0.006451 0.400801 14 H -0.000018 0.000011 -0.000261 -0.000122 -0.005879 0.413272 15 H -0.000010 0.000015 0.003160 -0.000161 0.005974 0.424703 16 H -0.000438 -0.000151 0.001867 -0.000065 0.003734 -0.034388 17 H -0.000075 0.000077 -0.000173 -0.000196 -0.001017 0.001499 18 H -0.000087 -0.000179 -0.000121 0.000064 -0.000446 0.002304 19 H 0.005894 -0.009101 0.000519 -0.000194 -0.000256 0.001796 20 H -0.008369 -0.000742 -0.000036 -0.000210 0.000262 -0.000293 13 14 15 16 17 18 1 C 0.001658 -0.001847 -0.000702 -0.049317 0.004571 -0.008943 2 C -0.002092 0.015033 -0.010506 0.214264 -0.014807 0.383225 3 C 0.034517 -0.027332 -0.028089 0.166687 0.391080 -0.019050 4 C -0.034242 -0.043586 0.015673 -0.017177 -0.037447 -0.005267 5 C -0.026411 0.020952 -0.022258 -0.021901 0.010998 0.003544 6 C 0.002831 0.000933 -0.004156 0.034648 -0.000893 0.002700 7 H -0.000006 -0.000018 -0.000010 -0.000438 -0.000075 -0.000087 8 H -0.000020 0.000011 0.000015 -0.000151 0.000077 -0.000179 9 H -0.000496 -0.000261 0.003160 0.001867 -0.000173 -0.000121 10 H 0.003225 -0.000122 -0.000161 -0.000065 -0.000196 0.000064 11 H -0.006451 -0.005879 0.005974 0.003734 -0.001017 -0.000446 12 C 0.400801 0.413272 0.424703 -0.034388 0.001499 0.002304 13 H 0.531149 -0.022158 -0.027542 0.000010 -0.000279 0.000016 14 H -0.022158 0.530720 -0.028608 -0.000240 0.003830 -0.000021 15 H -0.027542 -0.028608 0.519691 0.002801 0.000191 -0.000053 16 H 0.000010 -0.000240 0.002801 0.438460 -0.006847 -0.007583 17 H -0.000279 0.003830 0.000191 -0.006847 0.448151 -0.003597 18 H 0.000016 -0.000021 -0.000053 -0.007583 -0.003597 0.451636 19 H -0.000007 -0.000002 -0.000042 -0.008774 -0.000106 0.001262 20 H -0.000001 -0.000003 0.000004 0.002778 -0.000248 -0.005450 19 20 1 C 0.425005 0.430007 2 C -0.032089 -0.056865 3 C -0.022293 0.018263 4 C 0.017547 -0.006631 5 C -0.002761 0.008510 6 C -0.035957 -0.041248 7 H 0.005894 -0.008369 8 H -0.009101 -0.000742 9 H 0.000519 -0.000036 10 H -0.000194 -0.000210 11 H -0.000256 0.000262 12 C 0.001796 -0.000293 13 H -0.000007 -0.000001 14 H -0.000002 -0.000003 15 H -0.000042 0.000004 16 H -0.008774 0.002778 17 H -0.000106 -0.000248 18 H 0.001262 -0.005450 19 H 0.513106 -0.026661 20 H -0.026661 0.519810 Mulliken charges: 1 1 C -0.300716 2 C -0.001880 3 C -0.102036 4 C 0.272408 5 C -0.288692 6 C -0.207684 7 H 0.137749 8 H 0.133804 9 H 0.141360 10 H 0.136486 11 H 0.151207 12 C -0.545940 13 H 0.145498 14 H 0.145326 15 H 0.149915 16 H 0.281633 17 H 0.205287 18 H 0.206043 19 H 0.173113 20 H 0.167120 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039517 2 C 0.485795 3 C 0.103251 4 C 0.423615 5 C -0.010846 6 C 0.063869 12 C -0.105201 APT charges: 1 1 C -0.038564 2 C 0.287986 3 C 0.352932 4 C -0.020434 5 C 0.094926 6 C 0.104799 7 H -0.028300 8 H -0.017407 9 H -0.029688 10 H -0.011187 11 H 0.017865 12 C 0.106389 13 H -0.003936 14 H -0.016147 15 H -0.008471 16 H -0.073059 17 H 0.097750 18 H 0.097834 19 H 0.046026 20 H 0.040686 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.048148 2 C 0.312761 3 C 0.450682 4 C -0.002569 5 C 0.054051 6 C 0.059091 12 C 0.077835 Electronic spatial extent (au): = 807.4498 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3678 Y= 4.1151 Z= 0.3559 Tot= 4.3511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6924 YY= -32.2811 ZZ= -40.2799 XY= -1.6237 XZ= -1.4613 YZ= 0.8318 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7254 YY= 3.1367 ZZ= -4.8621 XY= -1.6237 XZ= -1.4613 YZ= 0.8318 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.9963 YYY= 18.6439 ZZZ= 1.0093 XYY= -3.7788 XXY= 5.5535 XXZ= -0.9836 XZZ= -1.1152 YZZ= 2.2467 YYZ= -0.0064 XYZ= -0.3851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -612.2159 YYYY= -283.3068 ZZZZ= -91.0631 XXXY= -8.6521 XXXZ= -3.8200 YYYX= -8.8747 YYYZ= -0.2242 ZZZX= -3.1696 ZZZY= 2.8259 XXYY= -146.2630 XXZZ= -121.0898 YYZZ= -70.2373 XXYZ= -2.4451 YYXZ= -4.9940 ZZXY= 0.5501 N-N= 3.192346858063D+02 E-N=-1.262401199089D+03 KE= 2.730254002527D+02 Exact polarizability: 113.429 -0.677 96.086 -2.935 1.171 83.532 Approx polarizability: 117.518 -0.974 102.868 -4.073 1.639 99.795 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 --- -193.8493 -40.5085 -7.7317 -0.0005 0.0003 0.0004 Low frequencies --- 15.4428 110.4062 219.5453 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 351.9216777 10.4950777 24.9659689 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 -- -193.8029 109.4899 219.5307 Red. masses -- 1.7327 2.1182 1.0589 Frc consts -- 0.0383 0.0150 0.0301 IR Inten -- 510.7488 3.0887 0.4233 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.03 0.06 0.00 0.16 0.00 -0.01 -0.00 2 6 -0.07 -0.03 -0.14 0.01 -0.00 -0.05 0.01 -0.01 0.04 3 6 -0.01 0.06 0.18 -0.01 -0.01 -0.11 -0.00 -0.00 0.00 4 6 0.00 -0.01 -0.05 0.02 -0.02 -0.05 -0.00 -0.01 -0.01 5 6 0.01 0.01 0.00 0.01 -0.05 -0.13 -0.01 0.01 0.01 6 6 0.00 -0.01 0.03 -0.02 0.03 -0.01 0.01 0.01 -0.04 7 1 -0.03 -0.06 0.03 -0.13 0.13 -0.02 0.05 0.06 -0.04 8 1 -0.00 0.02 0.08 -0.02 0.01 -0.05 -0.00 -0.01 -0.10 9 1 0.02 0.02 0.00 0.06 -0.17 -0.13 -0.04 0.03 0.01 10 1 -0.00 -0.01 0.02 -0.04 -0.03 -0.25 0.00 0.00 0.04 11 1 -0.01 -0.04 -0.02 0.17 -0.02 -0.03 -0.01 -0.04 -0.01 12 6 -0.02 -0.02 -0.01 -0.07 0.04 0.16 -0.01 0.02 -0.01 13 1 -0.01 -0.02 0.03 -0.02 0.04 0.29 -0.19 -0.19 0.49 14 1 -0.00 -0.03 -0.01 -0.01 0.03 0.21 0.16 -0.33 -0.42 15 1 -0.03 0.01 -0.01 -0.24 0.10 0.15 0.00 0.57 -0.09 16 1 0.85 -0.13 -0.22 0.22 0.09 -0.15 0.03 -0.05 0.02 17 1 -0.09 0.07 0.01 -0.04 -0.03 -0.28 -0.00 0.00 0.02 18 1 -0.04 -0.02 0.30 0.01 -0.00 -0.06 0.01 -0.01 0.10 19 1 0.03 0.13 -0.01 0.32 -0.02 0.25 -0.01 -0.05 -0.01 20 1 -0.02 0.03 0.02 -0.10 -0.00 0.40 0.01 0.02 -0.01 4 5 6 A A A Frequencies -- 251.8440 283.9050 329.9236 Red. masses -- 1.7037 1.8813 2.2639 Frc consts -- 0.0637 0.0893 0.1452 IR Inten -- 8.5731 3.8814 0.6658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.08 0.01 0.03 -0.03 0.02 -0.06 -0.00 2 6 0.04 0.01 0.06 0.07 -0.02 0.10 0.02 -0.03 0.11 3 6 0.03 -0.00 -0.00 0.03 -0.09 -0.04 -0.02 0.06 -0.11 4 6 0.01 0.02 -0.06 -0.01 -0.11 -0.06 -0.01 0.06 -0.14 5 6 0.04 -0.04 -0.11 -0.05 -0.03 0.06 0.02 0.15 0.03 6 6 -0.04 -0.06 0.14 -0.02 0.02 -0.05 0.05 -0.03 -0.00 7 1 -0.24 -0.33 0.17 0.06 0.08 -0.05 0.07 -0.07 0.00 8 1 0.03 0.03 0.44 -0.09 0.03 -0.13 0.12 -0.05 0.04 9 1 0.21 -0.16 -0.12 -0.12 0.12 0.06 -0.03 0.44 0.03 10 1 -0.01 -0.00 -0.28 -0.08 -0.10 0.22 0.11 0.11 0.31 11 1 0.07 0.08 -0.07 0.02 -0.23 -0.04 0.05 -0.01 -0.12 12 6 -0.03 0.04 0.05 -0.04 0.16 -0.01 -0.09 -0.13 0.06 13 1 -0.03 0.01 0.17 0.23 0.32 -0.04 -0.20 -0.19 0.03 14 1 0.02 -0.01 0.04 -0.25 0.35 0.08 0.12 -0.15 0.29 15 1 -0.13 0.12 0.03 -0.14 0.09 0.00 -0.27 -0.30 0.08 16 1 -0.07 -0.10 0.07 0.31 -0.21 -0.01 0.12 -0.11 -0.01 17 1 0.06 0.00 0.12 0.06 -0.11 -0.05 -0.07 0.10 -0.11 18 1 0.06 0.02 0.10 0.15 0.01 0.34 -0.02 -0.05 0.29 19 1 -0.28 0.14 -0.16 -0.12 -0.00 -0.07 -0.07 -0.11 -0.04 20 1 0.13 0.05 -0.31 0.09 0.14 -0.12 0.08 -0.00 -0.07 7 8 9 A A A Frequencies -- 446.4806 471.0577 556.6650 Red. masses -- 3.9164 2.2258 1.8086 Frc consts -- 0.4600 0.2910 0.3302 IR Inten -- 3.7963 13.6121 14.2222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.01 0.05 -0.07 0.06 0.01 -0.05 0.02 0.01 2 6 -0.06 -0.16 -0.01 -0.11 0.04 0.05 -0.01 0.00 -0.08 3 6 -0.02 -0.10 -0.02 -0.13 -0.06 -0.06 0.02 -0.10 0.10 4 6 0.21 0.01 -0.04 0.01 -0.04 0.00 0.01 -0.05 -0.12 5 6 -0.04 0.15 -0.06 0.12 -0.07 0.02 0.07 0.04 0.00 6 6 -0.14 0.08 0.01 0.13 0.14 0.05 0.06 0.08 0.04 7 1 -0.24 0.08 0.02 0.28 0.33 0.03 0.11 0.14 0.03 8 1 0.04 -0.02 0.06 0.05 0.06 -0.22 0.08 0.04 -0.04 9 1 -0.08 0.26 -0.06 0.28 -0.26 0.02 0.15 0.20 -0.01 10 1 -0.17 0.04 0.09 -0.01 -0.05 -0.22 -0.01 -0.04 0.10 11 1 0.32 0.01 -0.03 0.03 -0.10 0.01 -0.07 0.03 -0.14 12 6 0.26 0.01 0.05 0.01 -0.05 0.01 -0.08 -0.00 -0.01 13 1 0.25 -0.00 0.04 -0.04 -0.08 -0.02 0.01 0.02 0.12 14 1 0.28 -0.01 0.04 0.07 -0.07 0.04 -0.05 0.03 0.09 15 1 0.27 0.01 0.05 0.01 -0.09 0.01 -0.29 0.02 -0.02 16 1 0.07 -0.26 -0.04 0.14 0.02 -0.07 -0.40 -0.23 0.12 17 1 -0.19 0.01 0.01 -0.17 -0.07 -0.25 0.14 -0.09 0.52 18 1 0.05 -0.11 0.06 -0.04 0.07 0.11 0.08 0.04 -0.18 19 1 -0.22 0.03 0.06 -0.39 0.08 -0.10 0.17 0.07 0.09 20 1 -0.21 0.06 0.04 0.10 -0.01 -0.29 -0.17 -0.15 0.16 10 11 12 A A A Frequencies -- 682.5357 744.5574 778.5652 Red. masses -- 2.2418 1.4675 1.9892 Frc consts -- 0.6153 0.4793 0.7104 IR Inten -- 7.9176 13.7138 13.7876 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.06 0.03 0.03 0.03 0.03 0.02 -0.07 2 6 -0.12 0.19 0.05 -0.02 0.01 0.04 0.01 -0.07 0.00 3 6 -0.13 -0.01 -0.04 -0.03 -0.11 0.10 -0.03 -0.12 -0.05 4 6 0.03 -0.07 -0.04 0.00 -0.04 0.01 -0.04 0.01 0.14 5 6 0.02 -0.08 -0.00 0.03 0.04 -0.08 0.02 0.13 -0.03 6 6 0.02 -0.04 -0.06 0.03 0.00 -0.05 0.06 0.09 -0.02 7 1 -0.13 -0.36 -0.03 -0.18 -0.14 -0.03 -0.09 -0.24 0.01 8 1 -0.02 0.14 0.29 0.13 0.05 0.19 0.22 0.16 0.34 9 1 -0.13 0.14 0.00 -0.15 0.30 -0.07 -0.00 -0.10 -0.03 10 1 0.04 -0.15 0.25 0.08 -0.04 0.25 -0.01 0.18 -0.22 11 1 0.12 -0.10 -0.02 -0.03 0.18 -0.03 0.08 -0.07 0.16 12 6 0.11 -0.01 0.03 -0.02 -0.01 -0.01 -0.08 -0.00 0.00 13 1 0.11 -0.01 0.04 0.04 0.02 0.04 -0.19 -0.02 -0.19 14 1 0.12 -0.02 0.03 -0.07 0.01 -0.03 -0.17 -0.04 -0.17 15 1 0.11 -0.01 0.03 -0.05 0.04 -0.02 0.22 -0.02 0.01 16 1 -0.13 -0.13 0.02 0.09 0.47 0.02 0.09 -0.34 -0.03 17 1 0.00 -0.04 0.18 -0.10 -0.16 -0.35 0.00 -0.15 -0.03 18 1 -0.08 0.22 0.30 -0.00 0.03 -0.40 0.13 -0.02 0.23 19 1 0.35 -0.11 0.04 -0.16 -0.06 -0.04 0.28 -0.08 0.01 20 1 -0.17 -0.06 0.25 0.14 0.09 -0.11 -0.13 0.01 0.17 13 14 15 A A A Frequencies -- 854.9267 874.0398 898.0120 Red. masses -- 2.7154 1.4050 2.0997 Frc consts -- 1.1694 0.6324 0.9976 IR Inten -- 3.4555 1.8857 1.1342 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.05 -0.01 0.02 0.01 0.10 0.08 0.11 -0.03 2 6 -0.05 -0.10 -0.01 -0.01 0.05 -0.07 0.02 -0.11 0.00 3 6 -0.08 0.02 -0.00 -0.00 -0.02 -0.03 -0.07 -0.10 0.01 4 6 -0.01 -0.02 -0.04 -0.02 0.01 0.05 0.00 0.13 -0.02 5 6 -0.15 0.01 -0.04 0.01 -0.02 -0.08 0.08 -0.10 0.06 6 6 0.03 0.15 0.08 0.01 -0.06 0.01 -0.09 -0.02 -0.02 7 1 -0.08 0.17 0.08 -0.13 0.22 -0.01 -0.02 0.04 -0.03 8 1 -0.10 0.25 0.10 0.04 -0.15 -0.14 -0.35 0.11 -0.10 9 1 -0.15 0.04 -0.04 -0.18 0.25 -0.07 0.06 0.07 0.05 10 1 -0.32 -0.09 -0.00 0.20 -0.03 0.24 0.21 -0.08 0.18 11 1 0.00 -0.01 -0.04 0.22 0.06 0.06 0.02 0.25 -0.03 12 6 0.06 -0.00 0.02 -0.03 0.01 0.03 -0.01 0.07 -0.01 13 1 0.12 0.02 0.05 -0.13 -0.01 -0.17 -0.39 -0.13 -0.10 14 1 0.02 0.02 0.01 -0.11 -0.05 -0.16 0.36 -0.11 0.13 15 1 0.03 0.03 0.01 0.28 -0.00 0.03 -0.02 -0.16 0.02 16 1 -0.25 -0.07 0.03 -0.04 -0.31 -0.05 -0.06 -0.15 0.04 17 1 -0.13 0.09 0.21 0.15 -0.06 0.21 -0.20 -0.04 -0.04 18 1 -0.31 -0.23 -0.01 0.04 0.07 0.16 0.06 -0.10 -0.07 19 1 -0.03 0.06 -0.10 -0.28 0.26 0.01 0.15 0.19 -0.00 20 1 0.40 -0.18 -0.25 0.19 -0.10 -0.21 0.03 0.27 0.09 16 17 18 A A A Frequencies -- 967.4571 988.3020 1001.5065 Red. masses -- 2.4179 1.2966 1.6215 Frc consts -- 1.3334 0.7462 0.9582 IR Inten -- 3.8712 10.4892 2.4916 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.00 0.01 -0.02 -0.08 0.06 0.09 0.00 2 6 0.00 -0.11 0.02 0.00 0.01 0.04 -0.02 -0.06 0.01 3 6 0.05 0.17 -0.03 -0.01 -0.01 0.02 -0.05 0.02 -0.02 4 6 0.11 -0.04 0.03 0.01 -0.02 -0.04 -0.02 -0.05 0.02 5 6 0.10 -0.14 -0.00 -0.01 0.02 -0.02 0.09 0.08 0.00 6 6 0.01 0.12 -0.04 -0.04 -0.02 0.08 -0.06 -0.06 -0.03 7 1 -0.27 -0.09 -0.01 0.28 0.12 0.05 -0.04 0.06 -0.04 8 1 0.02 0.25 0.26 -0.21 -0.05 -0.21 -0.09 -0.07 -0.10 9 1 -0.15 0.12 0.01 0.31 0.20 -0.04 0.15 -0.01 -0.00 10 1 0.06 -0.28 0.34 -0.12 -0.05 0.02 0.33 0.23 -0.11 11 1 0.27 -0.06 0.05 0.40 0.21 -0.03 -0.16 -0.17 0.03 12 6 -0.12 -0.03 -0.02 -0.03 -0.02 0.06 0.02 -0.10 0.01 13 1 -0.03 0.04 -0.10 0.00 0.05 -0.18 0.44 0.11 0.16 14 1 -0.28 -0.01 -0.18 -0.27 -0.03 -0.26 -0.34 0.11 -0.08 15 1 0.05 0.05 -0.03 0.36 0.07 0.05 -0.06 0.17 -0.03 16 1 -0.10 0.08 0.02 0.02 0.19 0.03 -0.15 -0.07 0.03 17 1 -0.13 0.31 0.07 -0.02 -0.02 -0.10 -0.14 0.10 0.10 18 1 -0.17 -0.19 -0.02 -0.04 -0.00 -0.03 -0.15 -0.12 -0.01 19 1 -0.01 -0.05 0.02 0.20 -0.05 -0.02 0.03 0.24 0.01 20 1 -0.10 0.07 0.05 -0.10 -0.02 0.10 0.07 0.30 0.05 19 20 21 A A A Frequencies -- 1059.6609 1067.8416 1099.1520 Red. masses -- 1.6998 1.8863 1.3667 Frc consts -- 1.1245 1.2673 0.9728 IR Inten -- 1.5408 0.4096 15.1722 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.05 -0.03 0.14 0.02 -0.03 0.01 -0.03 2 6 -0.04 0.04 0.00 0.01 -0.06 0.02 0.01 -0.07 0.01 3 6 -0.02 -0.03 0.01 -0.04 0.03 0.01 0.01 0.01 -0.02 4 6 0.14 -0.04 -0.04 0.02 0.00 -0.05 -0.11 -0.05 -0.02 5 6 0.01 0.08 0.07 -0.13 -0.02 -0.01 0.03 0.00 -0.03 6 6 -0.07 -0.03 -0.06 0.15 -0.10 -0.00 0.01 0.02 0.01 7 1 -0.08 -0.09 -0.06 0.28 -0.15 -0.00 -0.05 0.06 0.01 8 1 -0.02 -0.03 0.02 0.41 -0.26 -0.01 0.14 -0.06 -0.00 9 1 0.09 -0.23 0.07 -0.20 -0.11 -0.01 0.00 0.09 -0.04 10 1 -0.08 0.13 -0.23 -0.28 -0.09 -0.04 0.06 -0.01 0.04 11 1 0.34 -0.44 0.04 0.13 -0.07 -0.02 -0.15 -0.22 0.00 12 6 -0.08 0.05 -0.02 -0.01 0.01 0.02 0.05 0.05 0.04 13 1 -0.31 -0.05 -0.18 -0.05 0.00 -0.08 -0.14 -0.04 -0.07 14 1 0.07 -0.09 -0.06 -0.01 -0.03 -0.06 0.19 -0.06 0.03 15 1 0.06 -0.11 0.01 0.11 -0.01 0.02 0.18 -0.09 0.07 16 1 0.00 0.25 -0.04 -0.06 -0.06 0.05 0.04 0.59 -0.08 17 1 0.04 0.01 0.35 -0.28 0.18 0.09 0.31 -0.10 0.30 18 1 -0.11 0.02 -0.15 0.06 -0.04 -0.21 -0.22 -0.17 0.23 19 1 -0.15 -0.10 -0.03 0.05 0.29 0.06 0.07 0.19 0.02 20 1 0.16 0.13 -0.08 -0.04 0.33 0.11 -0.07 0.10 0.06 22 23 24 A A A Frequencies -- 1114.7805 1158.3996 1180.8259 Red. masses -- 1.8017 1.2473 1.3111 Frc consts -- 1.3192 0.9861 1.0771 IR Inten -- 3.7366 5.3623 9.3830 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.07 -0.00 0.02 0.07 0.02 -0.02 -0.01 2 6 -0.03 0.01 0.02 -0.03 -0.02 -0.05 -0.01 0.03 -0.02 3 6 -0.01 -0.04 -0.02 0.01 -0.03 -0.04 0.02 0.06 0.02 4 6 0.15 0.01 0.12 0.01 0.05 0.02 -0.01 -0.10 0.04 5 6 -0.02 0.02 -0.05 -0.02 -0.02 0.04 0.05 0.03 -0.03 6 6 -0.01 -0.04 0.07 0.01 -0.00 -0.05 -0.05 0.01 0.01 7 1 -0.01 0.23 0.05 0.21 -0.27 -0.04 0.04 0.02 -0.00 8 1 0.10 -0.23 -0.17 0.01 0.06 0.08 0.25 -0.21 -0.04 9 1 -0.20 0.01 -0.04 0.19 0.02 0.03 0.21 0.13 -0.03 10 1 -0.10 -0.06 0.07 -0.22 -0.09 -0.02 -0.31 -0.17 0.05 11 1 0.06 0.09 0.09 0.08 0.50 -0.05 -0.09 0.03 0.02 12 6 -0.05 -0.01 -0.11 -0.00 -0.04 -0.02 0.00 0.05 -0.01 13 1 -0.01 -0.03 0.15 0.14 0.03 0.07 -0.17 -0.05 0.00 14 1 0.03 0.06 0.13 -0.11 0.05 0.00 0.17 -0.03 0.06 15 1 -0.43 -0.02 -0.11 -0.08 0.09 -0.04 -0.03 -0.11 0.01 16 1 -0.04 0.31 -0.03 -0.00 0.15 -0.13 -0.14 -0.38 0.09 17 1 0.02 -0.06 -0.02 0.28 -0.14 0.21 0.11 -0.07 -0.32 18 1 -0.14 -0.04 0.38 -0.14 -0.07 0.27 -0.32 -0.11 -0.03 19 1 0.19 0.35 0.01 -0.15 -0.17 0.00 -0.00 -0.08 -0.02 20 1 -0.10 -0.13 0.06 0.11 0.31 -0.01 0.07 0.40 0.06 25 26 27 A A A Frequencies -- 1213.5638 1249.6675 1265.9052 Red. masses -- 1.2968 1.4002 1.1518 Frc consts -- 1.1252 1.2883 1.0875 IR Inten -- 7.7833 0.4952 5.6093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.02 -0.07 -0.05 -0.01 0.01 -0.02 2 6 0.01 0.00 -0.04 0.02 0.03 0.04 -0.05 -0.00 0.05 3 6 0.04 -0.01 0.06 -0.06 -0.01 -0.03 0.04 0.00 0.00 4 6 0.01 -0.02 -0.08 -0.00 0.06 -0.04 -0.03 0.01 -0.03 5 6 0.00 0.01 0.08 0.06 -0.02 0.07 -0.03 -0.00 0.03 6 6 -0.00 0.00 -0.07 -0.05 0.03 -0.02 0.03 0.00 0.01 7 1 -0.18 -0.04 -0.05 -0.40 0.22 -0.01 -0.08 0.07 0.01 8 1 0.11 -0.01 0.07 0.43 -0.27 0.01 -0.03 0.05 0.03 9 1 -0.01 -0.18 0.08 -0.08 -0.15 0.09 -0.23 -0.19 0.05 10 1 -0.01 0.06 -0.10 -0.28 -0.17 0.02 0.26 0.17 -0.05 11 1 0.03 0.16 -0.10 -0.14 0.22 -0.07 0.42 0.12 -0.01 12 6 -0.01 0.00 0.04 -0.00 -0.04 0.03 0.01 -0.01 -0.02 13 1 -0.03 0.02 -0.09 0.11 0.04 -0.04 0.05 -0.00 0.03 14 1 -0.05 -0.04 -0.09 -0.13 0.00 -0.06 0.02 0.02 0.03 15 1 0.13 0.01 0.04 0.10 0.09 0.02 -0.08 0.01 -0.03 16 1 -0.38 0.10 0.13 0.22 -0.03 -0.05 0.13 -0.21 0.05 17 1 -0.10 -0.04 -0.45 0.07 -0.05 0.19 0.40 -0.23 -0.11 18 1 -0.09 -0.04 0.46 0.12 0.07 -0.24 -0.41 -0.16 -0.28 19 1 0.01 0.37 0.04 0.09 0.20 -0.01 0.02 0.13 0.00 20 1 0.00 -0.22 -0.05 0.01 0.06 0.02 -0.07 0.02 0.07 28 29 30 A A A Frequencies -- 1287.5704 1296.6967 1346.2268 Red. masses -- 1.3680 1.2327 1.3814 Frc consts -- 1.3362 1.2212 1.4751 IR Inten -- 0.4583 10.6762 1.0632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.05 -0.01 2 6 0.03 -0.02 0.03 0.03 0.01 -0.06 0.01 0.00 0.01 3 6 -0.03 0.04 -0.01 -0.02 -0.01 0.03 0.01 0.01 -0.04 4 6 -0.10 -0.06 0.05 -0.08 0.00 -0.02 0.03 -0.15 0.01 5 6 0.01 0.02 0.02 0.01 -0.02 0.01 -0.05 0.01 0.03 6 6 -0.01 0.00 -0.08 -0.02 0.03 0.05 -0.01 0.00 0.01 7 1 -0.01 -0.14 -0.07 -0.10 0.18 0.04 -0.09 0.11 0.01 8 1 0.02 0.04 0.05 0.24 -0.15 -0.00 0.16 -0.10 0.02 9 1 0.38 0.15 -0.00 -0.16 -0.09 0.03 0.06 -0.08 0.03 10 1 -0.19 -0.06 -0.03 0.19 0.07 0.01 0.35 0.22 -0.04 11 1 0.50 0.10 0.09 0.53 -0.05 0.05 -0.15 0.63 -0.11 12 6 0.03 0.01 -0.06 0.03 -0.01 -0.04 -0.01 0.05 0.01 13 1 0.00 -0.05 0.15 0.06 -0.02 0.08 -0.09 -0.00 0.00 14 1 0.12 0.06 0.14 0.02 0.05 0.07 0.11 -0.08 -0.06 15 1 -0.17 -0.06 -0.05 -0.13 0.01 -0.04 0.03 -0.16 0.04 16 1 0.09 0.02 0.01 -0.19 0.14 0.01 0.13 0.00 -0.09 17 1 -0.10 0.10 0.10 -0.18 0.07 -0.01 -0.23 0.20 0.21 18 1 0.18 0.05 -0.13 0.22 0.09 0.22 -0.08 -0.04 -0.02 19 1 0.01 0.40 0.05 0.03 -0.37 -0.04 0.02 -0.22 -0.02 20 1 -0.01 -0.33 -0.07 0.07 0.34 0.00 -0.02 -0.14 -0.03 31 32 33 A A A Frequencies -- 1367.7918 1375.8415 1386.1231 Red. masses -- 1.4108 1.4241 1.5480 Frc consts -- 1.5551 1.5883 1.7524 IR Inten -- 2.8693 2.6165 1.7605 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.01 0.01 -0.09 0.01 -0.04 -0.15 -0.02 2 6 -0.01 0.01 0.01 0.03 0.04 0.00 -0.00 0.03 -0.00 3 6 0.04 -0.04 0.01 -0.02 -0.02 0.00 -0.02 0.00 0.00 4 6 0.02 0.09 0.01 0.02 0.00 -0.01 0.05 -0.02 0.01 5 6 -0.10 -0.09 0.02 0.00 -0.04 -0.02 -0.10 -0.03 0.00 6 6 -0.02 0.03 -0.02 -0.11 0.11 0.01 0.09 0.01 -0.00 7 1 -0.15 0.02 -0.02 0.63 -0.40 0.01 -0.27 0.09 0.01 8 1 0.41 -0.23 0.01 0.27 -0.12 0.04 -0.18 0.21 0.03 9 1 0.57 0.28 -0.02 -0.21 0.01 -0.01 0.34 0.16 -0.02 10 1 0.24 0.07 0.02 0.34 0.11 0.00 0.25 0.15 -0.03 11 1 -0.01 -0.30 0.06 -0.03 0.00 -0.01 -0.08 0.03 -0.00 12 6 -0.02 -0.02 -0.01 -0.01 -0.00 0.01 -0.03 0.01 -0.01 13 1 0.07 0.03 0.01 0.02 0.02 -0.02 0.04 0.03 0.04 14 1 0.00 0.03 0.09 0.00 -0.02 -0.02 0.09 -0.04 0.04 15 1 0.06 0.10 -0.02 0.01 0.00 0.00 0.08 -0.04 0.00 16 1 0.04 -0.03 0.01 0.04 -0.01 0.00 -0.04 0.01 -0.01 17 1 -0.02 -0.02 -0.05 -0.08 0.03 0.03 -0.01 -0.00 -0.01 18 1 -0.22 -0.08 -0.01 -0.05 0.01 -0.04 0.13 0.10 0.01 19 1 -0.00 -0.16 -0.03 -0.01 0.35 0.03 0.10 0.38 0.06 20 1 -0.03 -0.21 -0.03 0.04 0.05 0.01 0.08 0.58 0.05 34 35 36 A A A Frequencies -- 1417.4375 1444.4437 1452.8306 Red. masses -- 1.2334 1.1959 1.3686 Frc consts -- 1.4600 1.4700 1.7020 IR Inten -- 3.8766 20.7762 2.4785 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.09 0.01 0.03 -0.00 0.04 0.01 2 6 -0.01 -0.03 -0.00 0.07 0.04 -0.01 -0.05 -0.09 0.01 3 6 -0.03 0.03 0.00 -0.03 -0.03 0.01 -0.07 0.09 0.02 4 6 0.01 -0.01 -0.00 -0.01 0.01 -0.00 0.05 -0.02 -0.00 5 6 0.01 0.01 -0.00 0.01 0.01 -0.00 -0.04 -0.00 -0.01 6 6 -0.02 -0.01 0.00 0.01 -0.00 0.00 -0.03 0.01 -0.00 7 1 0.06 0.00 -0.00 -0.05 -0.09 0.01 0.09 0.01 -0.01 8 1 0.02 -0.02 0.00 -0.08 0.01 -0.09 0.14 -0.08 0.04 9 1 -0.08 -0.03 0.00 -0.04 -0.05 0.00 0.14 -0.11 -0.01 10 1 -0.02 -0.00 -0.01 -0.06 -0.03 0.03 0.16 0.04 0.13 11 1 0.03 0.02 -0.00 0.02 -0.02 0.01 -0.04 -0.00 -0.01 12 6 -0.12 -0.00 -0.05 -0.01 -0.01 -0.01 0.02 0.01 0.02 13 1 0.44 0.24 0.23 0.04 0.01 0.03 -0.08 -0.02 -0.10 14 1 0.44 -0.19 0.29 0.02 0.01 0.06 -0.08 -0.03 -0.17 15 1 0.53 -0.03 -0.01 0.06 0.03 -0.01 -0.19 -0.05 0.02 16 1 -0.05 0.01 0.02 0.08 -0.04 0.01 -0.07 0.01 0.02 17 1 0.14 -0.08 -0.06 -0.13 0.03 0.05 0.47 -0.26 -0.15 18 1 0.14 0.04 0.01 -0.32 -0.14 -0.00 0.45 0.14 -0.03 19 1 0.00 -0.05 -0.01 0.58 -0.08 0.23 0.31 -0.06 0.09 20 1 0.00 -0.07 -0.02 0.31 0.00 -0.54 0.18 -0.05 -0.28 37 38 39 A A A Frequencies -- 1489.9484 1490.9839 1496.0245 Red. masses -- 1.0513 1.0710 1.0910 Frc consts -- 1.3750 1.4027 1.4387 IR Inten -- 20.2432 5.7993 5.2617 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 2 6 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 3 6 -0.00 0.01 -0.00 -0.00 0.01 0.00 0.01 -0.02 -0.00 4 6 0.02 -0.02 -0.01 0.01 0.01 -0.01 -0.00 0.03 -0.00 5 6 -0.01 0.01 -0.00 0.02 -0.04 0.03 -0.00 -0.01 -0.00 6 6 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.03 -0.05 -0.04 7 1 0.12 0.16 -0.02 -0.14 -0.20 0.03 0.30 0.50 -0.07 8 1 0.03 0.05 0.18 -0.01 -0.10 -0.23 0.08 0.17 0.55 9 1 0.01 -0.10 -0.00 -0.18 0.35 0.03 0.02 0.03 -0.00 10 1 0.05 0.01 0.07 -0.04 0.09 -0.37 -0.03 -0.03 0.00 11 1 -0.05 0.04 -0.03 -0.02 -0.00 -0.01 -0.01 -0.06 0.01 12 6 0.01 -0.03 -0.03 0.01 0.02 -0.03 -0.00 0.02 -0.00 13 1 -0.37 -0.26 0.14 -0.10 -0.15 0.47 0.09 0.01 0.26 14 1 -0.20 0.41 0.48 -0.26 0.15 -0.10 -0.09 -0.05 -0.23 15 1 0.37 0.31 -0.06 0.19 -0.40 0.05 0.01 -0.37 0.05 16 1 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.00 17 1 0.03 -0.01 -0.00 0.07 -0.04 -0.03 -0.04 0.01 0.01 18 1 0.04 0.02 -0.00 0.06 0.02 -0.01 -0.08 -0.02 0.00 19 1 0.02 0.01 0.01 0.04 -0.03 0.01 0.06 0.01 0.02 20 1 0.01 0.01 -0.02 0.02 -0.01 -0.03 0.02 0.01 -0.06 40 41 42 A A A Frequencies -- 1497.3196 1538.9288 2138.2974 Red. masses -- 1.0807 3.5477 1.0747 Frc consts -- 1.4275 4.9504 2.8950 IR Inten -- 17.7359 27.5918 21.6086 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.03 0.01 0.01 0.00 -0.00 0.01 2 6 0.02 0.01 -0.01 0.33 0.02 -0.08 -0.03 -0.01 -0.05 3 6 -0.01 -0.01 0.00 -0.32 0.07 0.05 0.01 -0.01 -0.05 4 6 -0.01 0.03 -0.01 0.08 -0.02 0.00 0.00 -0.00 0.01 5 6 -0.02 0.04 -0.04 -0.03 -0.01 0.01 0.00 -0.00 0.00 6 6 0.01 0.02 0.01 0.02 -0.01 -0.01 -0.00 0.00 -0.00 7 1 -0.09 -0.19 0.02 -0.02 0.08 -0.01 0.00 0.00 -0.00 8 1 -0.03 -0.04 -0.18 -0.04 0.07 0.08 0.00 -0.00 0.00 9 1 0.23 -0.51 -0.02 0.02 0.12 0.00 -0.00 0.00 0.00 10 1 0.06 -0.12 0.53 0.07 0.08 -0.13 0.00 -0.00 -0.00 11 1 0.00 -0.04 -0.00 -0.01 -0.03 0.01 -0.02 0.03 -0.01 12 6 0.00 0.02 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 13 1 0.01 -0.06 0.34 -0.02 -0.03 -0.01 0.00 0.00 -0.00 14 1 -0.14 0.05 -0.11 -0.05 0.02 -0.03 -0.00 -0.00 -0.00 15 1 0.12 -0.32 0.04 -0.07 0.01 -0.01 0.00 -0.00 0.00 16 1 0.00 0.01 0.01 0.03 -0.02 0.17 0.26 0.10 0.95 17 1 -0.02 -0.00 0.01 0.26 -0.31 -0.03 -0.00 0.03 0.05 18 1 -0.05 -0.02 0.01 -0.29 -0.28 0.08 0.02 0.03 0.02 19 1 -0.10 0.02 -0.03 -0.37 -0.14 -0.11 -0.00 -0.02 0.00 20 1 -0.05 -0.01 0.08 -0.24 -0.19 0.26 0.01 0.03 -0.01 43 44 45 A A A Frequencies -- 2973.0274 3015.9734 3034.3189 Red. masses -- 1.0797 1.0707 1.0359 Frc consts -- 5.6229 5.7380 5.6195 IR Inten -- 10.7811 19.5331 28.4373 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 0.01 -0.01 -0.08 0.00 -0.00 -0.01 0.00 -0.00 -0.00 5 6 0.00 0.00 0.01 -0.01 0.02 -0.07 -0.00 0.00 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 7 1 0.00 -0.00 -0.02 -0.01 -0.02 -0.25 -0.00 -0.00 -0.05 8 1 -0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 9 1 -0.01 -0.01 -0.13 0.04 0.02 0.92 0.00 0.00 0.07 10 1 0.00 -0.00 0.00 0.10 -0.21 -0.09 0.00 -0.00 -0.00 11 1 -0.09 0.14 0.97 -0.01 0.02 0.11 -0.00 0.01 0.03 12 6 -0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.01 -0.03 13 1 0.01 -0.01 0.00 -0.02 0.03 0.01 0.22 -0.41 -0.09 14 1 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.28 0.42 -0.24 15 1 0.00 -0.01 -0.06 0.01 -0.01 -0.07 -0.03 0.10 0.66 16 1 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 18 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.01 20 1 -0.00 -0.00 -0.00 0.03 -0.00 0.02 0.01 -0.00 0.00 46 47 48 A A A Frequencies -- 3037.5969 3042.5521 3069.5313 Red. masses -- 1.0683 1.0618 1.0976 Frc consts -- 5.8075 5.7912 6.0932 IR Inten -- 38.4534 11.2263 5.1946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.02 0.06 -0.01 -0.03 -0.04 0.01 -0.08 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 -0.00 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 -0.02 -0.03 -0.06 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 7 1 0.04 0.05 0.87 0.00 0.00 0.09 0.00 0.01 0.13 8 1 0.16 0.25 -0.14 0.07 0.10 -0.05 0.12 0.18 -0.09 9 1 0.01 0.01 0.20 0.00 0.00 0.03 -0.00 0.00 -0.01 10 1 0.07 -0.15 -0.06 0.01 -0.02 -0.01 0.02 -0.05 -0.02 11 1 -0.01 0.01 0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 0.00 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 17 1 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 18 1 -0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.01 0.02 0.00 19 1 0.07 0.02 -0.22 -0.22 -0.05 0.72 -0.19 -0.03 0.54 20 1 -0.06 0.01 -0.04 -0.51 0.11 -0.35 0.63 -0.14 0.40 49 50 51 A A A Frequencies -- 3087.3147 3093.9447 3098.3347 Red. masses -- 1.0950 1.0985 1.1028 Frc consts -- 6.1490 6.1954 6.2374 IR Inten -- 25.9690 28.8680 31.7584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.02 -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 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 5 6 0.03 -0.07 -0.05 0.00 -0.00 0.01 0.00 -0.01 -0.00 6 6 -0.00 -0.00 -0.01 -0.04 -0.06 0.06 -0.00 0.00 -0.00 7 1 0.01 0.01 0.12 -0.02 -0.03 -0.35 0.00 0.00 0.01 8 1 0.01 0.02 -0.01 0.46 0.71 -0.33 -0.00 -0.00 0.00 9 1 0.02 -0.01 0.26 -0.01 -0.00 -0.07 0.00 -0.00 0.03 10 1 -0.39 0.81 0.28 -0.02 0.04 0.01 -0.04 0.07 0.03 11 1 -0.01 0.00 0.04 0.00 -0.00 -0.01 -0.00 0.01 0.06 12 6 -0.00 0.00 0.01 0.00 0.00 -0.00 0.04 0.02 -0.08 13 1 0.02 -0.04 -0.01 -0.00 0.00 0.00 -0.09 0.18 0.02 14 1 0.02 0.03 -0.02 -0.00 -0.01 0.00 -0.34 -0.51 0.27 15 1 0.00 -0.01 -0.08 -0.00 0.00 0.00 -0.02 0.11 0.69 16 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 0.01 -0.00 18 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 -0.01 -0.00 0.02 0.06 0.01 -0.17 -0.00 -0.00 0.00 20 1 0.03 -0.01 0.02 -0.07 0.01 -0.04 0.00 -0.00 0.00 52 53 54 A A A Frequencies -- 3111.4673 3156.6069 3169.9564 Red. masses -- 1.1025 1.0895 1.0922 Frc consts -- 6.2886 6.3962 6.4661 IR Inten -- 23.4690 2.5932 1.6609 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 -0.01 0.03 -0.00 0.04 -0.07 -0.00 3 6 0.00 0.00 -0.00 -0.04 -0.07 0.01 -0.02 -0.03 0.01 4 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 6 0.00 -0.00 -0.00 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 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.00 -0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 0.02 0.00 -0.00 -0.01 0.00 -0.00 -0.01 12 6 0.01 -0.09 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 -0.41 0.73 0.16 0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.25 0.34 -0.21 0.01 0.01 -0.00 0.00 0.00 -0.00 15 1 -0.00 0.01 0.20 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 17 1 -0.01 -0.01 0.00 0.45 0.77 -0.16 0.20 0.34 -0.07 18 1 -0.00 0.00 0.00 0.17 -0.37 -0.00 -0.38 0.83 0.01 19 1 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 20 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.03 0.00 -0.02 ------------------- - 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 -- 410.847864 806.070410 1110.727432 X 0.999992 0.003800 0.001009 Y -0.003810 0.999939 0.010407 Z -0.000970 -0.010410 0.999945 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21082 0.10745 0.07798 Rotational constants (GHZ): 4.39272 2.23894 1.62483 1 imaginary frequencies ignored. Zero-point vibrational energy 477224.4 (Joules/Mol) 114.05936 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.53 315.86 362.35 408.48 474.69 (Kelvin) 642.39 677.75 800.92 982.02 1071.25 1120.18 1230.05 1257.55 1292.04 1391.96 1421.95 1440.94 1524.62 1536.39 1581.43 1603.92 1666.68 1698.95 1746.05 1797.99 1821.36 1852.53 1865.66 1936.92 1967.95 1979.53 1994.32 2039.38 2078.23 2090.30 2143.70 2145.19 2152.45 2154.31 2214.18 3076.53 4277.52 4339.31 4365.71 4370.42 4377.55 4416.37 4441.96 4451.50 4457.81 4476.71 4541.65 4560.86 Zero-point correction= 0.181765 (Hartree/Particle) Thermal correction to Energy= 0.188735 Thermal correction to Enthalpy= 0.189679 Thermal correction to Gibbs Free Energy= 0.151142 Sum of electronic and zero-point Energies= -274.249963 Sum of electronic and thermal Energies= -274.242994 Sum of electronic and thermal Enthalpies= -274.242049 Sum of electronic and thermal Free Energies= -274.280587 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.433 27.277 81.109 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.630 Rotational 0.889 2.981 27.400 Vibrational 116.656 21.315 14.079 Vibration 1 0.606 1.942 3.278 Vibration 2 0.647 1.811 1.963 Vibration 3 0.664 1.760 1.718 Vibration 4 0.682 1.704 1.510 Vibration 5 0.713 1.616 1.260 Vibration 6 0.806 1.369 0.806 Vibration 7 0.828 1.314 0.735 Vibration 8 0.912 1.125 0.531 Q Log10(Q) Ln(Q) Total Bot 0.301767D-69 -69.520329 -160.076473 Total V=0 0.121834D+15 14.085769 32.433683 Vib (Bot) 0.369573D-82 -82.432300 -189.807384 Vib (Bot) 1 0.187080D+01 0.272027 0.626366 Vib (Bot) 2 0.901206D+00 -0.045176 -0.104021 Vib (Bot) 3 0.774291D+00 -0.111096 -0.255808 Vib (Bot) 4 0.675801D+00 -0.170181 -0.391856 Vib (Bot) 5 0.566358D+00 -0.246909 -0.568529 Vib (Bot) 6 0.385181D+00 -0.414335 -0.954042 Vib (Bot) 7 0.357756D+00 -0.446413 -1.027905 Vib (Bot) 8 0.280108D+00 -0.552674 -1.272579 Vib (V=0) 0.149210D+02 1.173799 2.702771 Vib (V=0) 1 0.243646D+01 0.386760 0.890547 Vib (V=0) 2 0.153062D+01 0.184867 0.425671 Vib (V=0) 3 0.142170D+01 0.152807 0.351851 Vib (V=0) 4 0.134066D+01 0.127318 0.293161 Vib (V=0) 5 0.125549D+01 0.098812 0.227524 Vib (V=0) 6 0.113116D+01 0.053524 0.123245 Vib (V=0) 7 0.111481D+01 0.047200 0.108682 Vib (V=0) 8 0.107311D+01 0.030646 0.070566 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.376092D+08 7.575294 17.442760 Rotational 0.217108D+06 5.336676 12.288151 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013566 -0.000000875 -0.000005913 2 6 -0.000000724 0.000011329 0.000004545 3 6 -0.000000418 -0.000031021 -0.000002713 4 6 -0.000003527 0.000008497 0.000005656 5 6 0.000003437 0.000000523 0.000005090 6 6 0.000008638 0.000008263 0.000003192 7 1 0.000008814 0.000005101 0.000002167 8 1 0.000010314 0.000006002 0.000000761 9 1 0.000004419 0.000002401 -0.000002008 10 1 0.000006317 0.000004552 0.000010011 11 1 -0.000001731 -0.000003902 0.000008163 12 6 -0.000006829 -0.000005981 0.000004641 13 1 -0.000004617 -0.000004747 0.000010740 14 1 -0.000010358 -0.000008023 0.000006890 15 1 -0.000006462 -0.000005768 0.000002569 16 1 -0.000013876 0.000007389 -0.000016036 17 1 -0.000009882 0.000006682 -0.000002062 18 1 -0.000004774 -0.000014475 -0.000012239 19 1 0.000001704 0.000008868 -0.000015068 20 1 0.000005988 0.000005186 -0.000008386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031021 RMS 0.000008378 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014468 RMS 0.000002331 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 --- -0.00147 0.00187 0.00235 0.00392 0.00802 Eigenvalues --- 0.01534 0.02669 0.02763 0.03088 0.03575 Eigenvalues --- 0.03742 0.03837 0.03962 0.04197 0.04432 Eigenvalues --- 0.04528 0.04729 0.04977 0.05603 0.05967 Eigenvalues --- 0.07142 0.07189 0.07924 0.09080 0.10175 Eigenvalues --- 0.10825 0.11593 0.12167 0.12377 0.14923 Eigenvalues --- 0.15489 0.17026 0.18558 0.20449 0.20890 Eigenvalues --- 0.24109 0.24710 0.25748 0.28019 0.29100 Eigenvalues --- 0.29485 0.32111 0.32429 0.32721 0.32903 Eigenvalues --- 0.33279 0.33574 0.33742 0.33807 0.34083 Eigenvalues --- 0.34424 0.35170 0.35381 0.46081 Eigenvectors required to have negative eigenvalues: R6 D24 A10 D5 D19 1 -0.42260 0.33695 0.32877 -0.25706 -0.24340 D2 D6 D8 D25 D3 1 -0.23217 -0.22247 -0.20589 0.19967 -0.19759 Angle between quadratic step and forces= 66.99 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023418 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 2.83157 0.00000 0.00000 0.00003 0.00003 2.83160 R2 2.89831 -0.00000 0.00000 0.00001 0.00001 2.89832 R3 2.06779 0.00000 0.00000 -0.00000 -0.00000 2.06778 R4 2.06660 0.00000 0.00000 0.00001 0.00001 2.06661 R5 2.62728 0.00001 0.00000 0.00000 0.00000 2.62728 R6 2.44204 -0.00001 0.00000 -0.00031 -0.00031 2.44173 R7 2.05223 0.00000 0.00000 0.00000 0.00000 2.05223 R8 2.82420 0.00000 0.00000 -0.00004 -0.00004 2.82416 R9 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R10 2.90348 -0.00000 0.00000 -0.00001 -0.00001 2.90347 R11 2.08162 -0.00000 0.00000 0.00000 0.00000 2.08163 R12 2.89935 -0.00000 0.00000 0.00000 0.00000 2.89935 R13 2.89277 -0.00000 0.00000 -0.00000 -0.00000 2.89277 R14 2.07066 0.00000 0.00000 0.00000 0.00000 2.07067 R15 2.06121 0.00000 0.00000 -0.00000 -0.00000 2.06121 R16 2.06656 0.00000 0.00000 -0.00000 -0.00000 2.06655 R17 2.06032 -0.00000 0.00000 0.00000 0.00000 2.06032 R18 2.06064 0.00000 0.00000 -0.00000 -0.00000 2.06064 R19 2.06221 0.00000 0.00000 -0.00000 -0.00000 2.06221 R20 2.06392 0.00000 0.00000 -0.00000 -0.00000 2.06392 A1 1.96808 0.00000 0.00000 0.00007 0.00007 1.96815 A2 1.89730 0.00000 0.00000 0.00003 0.00003 1.89733 A3 1.84942 -0.00000 0.00000 -0.00004 -0.00004 1.84938 A4 1.95726 -0.00000 0.00000 0.00003 0.00003 1.95729 A5 1.94657 -0.00000 0.00000 -0.00005 -0.00005 1.94652 A6 1.83746 -0.00000 0.00000 -0.00004 -0.00004 1.83742 A7 2.14608 -0.00000 0.00000 -0.00000 -0.00000 2.14608 A8 1.96311 -0.00000 0.00000 -0.00006 -0.00006 1.96304 A9 2.07646 0.00000 0.00000 -0.00002 -0.00002 2.07644 A10 1.05171 0.00000 0.00000 0.00020 0.00020 1.05191 A11 2.05551 0.00000 0.00000 0.00003 0.00003 2.05554 A12 1.76864 -0.00000 0.00000 -0.00010 -0.00010 1.76854 A13 2.15197 0.00000 0.00000 -0.00001 -0.00001 2.15196 A14 2.05497 -0.00000 0.00000 -0.00001 -0.00001 2.05497 A15 2.07585 -0.00000 0.00000 0.00002 0.00002 2.07587 A16 1.95128 0.00000 0.00000 -0.00001 -0.00001 1.95127 A17 1.78421 0.00000 0.00000 -0.00000 -0.00000 1.78421 A18 1.95802 -0.00000 0.00000 0.00002 0.00002 1.95804 A19 1.89705 -0.00000 0.00000 -0.00000 -0.00000 1.89704 A20 1.97992 -0.00000 0.00000 -0.00001 -0.00001 1.97990 A21 1.88052 0.00000 0.00000 0.00001 0.00001 1.88053 A22 1.95746 -0.00000 0.00000 0.00001 0.00001 1.95747 A23 1.89877 0.00000 0.00000 0.00001 0.00001 1.89877 A24 1.89760 -0.00000 0.00000 -0.00002 -0.00002 1.89758 A25 1.92000 0.00000 0.00000 0.00002 0.00002 1.92001 A26 1.92620 -0.00000 0.00000 -0.00001 -0.00001 1.92618 A27 1.86102 -0.00000 0.00000 0.00001 0.00001 1.86103 A28 1.95091 0.00000 0.00000 0.00005 0.00005 1.95095 A29 1.90319 0.00000 0.00000 0.00003 0.00003 1.90322 A30 1.90870 -0.00000 0.00000 -0.00004 -0.00004 1.90865 A31 1.90801 -0.00000 0.00000 -0.00001 -0.00001 1.90800 A32 1.92611 0.00000 0.00000 -0.00002 -0.00002 1.92609 A33 1.86479 0.00000 0.00000 -0.00000 -0.00000 1.86479 A34 1.91232 -0.00000 0.00000 -0.00001 -0.00001 1.91231 A35 1.94397 -0.00000 0.00000 0.00000 0.00000 1.94397 A36 1.93778 0.00000 0.00000 0.00001 0.00001 1.93779 A37 1.88806 0.00000 0.00000 -0.00000 -0.00000 1.88806 A38 1.88696 -0.00000 0.00000 -0.00000 -0.00000 1.88696 A39 1.89316 -0.00000 0.00000 0.00001 0.00001 1.89317 D1 -0.18718 0.00000 0.00000 0.00038 0.00038 -0.18680 D2 -1.37728 -0.00000 0.00000 0.00017 0.00017 -1.37711 D3 2.84329 0.00000 0.00000 0.00038 0.00038 2.84367 D4 1.99455 0.00000 0.00000 0.00049 0.00049 1.99504 D5 0.80445 -0.00000 0.00000 0.00028 0.00028 0.80473 D6 -1.25817 0.00001 0.00000 0.00049 0.00049 -1.25768 D7 -2.32129 -0.00000 0.00000 0.00043 0.00043 -2.32086 D8 2.77180 -0.00000 0.00000 0.00022 0.00022 2.77202 D9 0.70918 0.00000 0.00000 0.00043 0.00043 0.70962 D10 0.71792 -0.00000 0.00000 -0.00038 -0.00038 0.71754 D11 -1.39370 -0.00000 0.00000 -0.00042 -0.00042 -1.39412 D12 2.85614 -0.00000 0.00000 -0.00041 -0.00041 2.85573 D13 -1.43077 -0.00000 0.00000 -0.00050 -0.00050 -1.43127 D14 2.74080 -0.00000 0.00000 -0.00054 -0.00054 2.74026 D15 0.70745 -0.00000 0.00000 -0.00053 -0.00053 0.70692 D16 2.79642 0.00000 0.00000 -0.00043 -0.00043 2.79600 D17 0.68481 0.00000 0.00000 -0.00047 -0.00047 0.68434 D18 -1.34854 0.00000 0.00000 -0.00046 -0.00046 -1.34899 D19 -0.05977 0.00000 0.00000 -0.00008 -0.00008 -0.05985 D20 3.05132 -0.00000 0.00000 -0.00015 -0.00015 3.05117 D21 1.66595 0.00000 0.00000 -0.00004 -0.00004 1.66591 D22 -1.50614 -0.00000 0.00000 -0.00012 -0.00012 -1.50626 D23 -3.09149 -0.00000 0.00000 -0.00008 -0.00008 -3.09157 D24 0.01960 -0.00001 0.00000 -0.00015 -0.00015 0.01944 D25 -0.23564 -0.00000 0.00000 -0.00021 -0.00021 -0.23585 D26 1.79061 -0.00000 0.00000 -0.00022 -0.00022 1.79039 D27 -2.48261 -0.00000 0.00000 -0.00020 -0.00020 -2.48281 D28 2.93680 0.00000 0.00000 -0.00013 -0.00013 2.93667 D29 -1.32013 0.00000 0.00000 -0.00014 -0.00014 -1.32027 D30 0.68983 0.00000 0.00000 -0.00013 -0.00013 0.68971 D31 0.76949 0.00000 0.00000 0.00018 0.00018 0.76967 D32 -1.35845 0.00000 0.00000 0.00015 0.00015 -1.35829 D33 2.90445 0.00000 0.00000 0.00016 0.00016 2.90461 D34 -1.18693 0.00000 0.00000 0.00019 0.00019 -1.18674 D35 2.96832 -0.00000 0.00000 0.00016 0.00016 2.96848 D36 0.94803 -0.00000 0.00000 0.00017 0.00017 0.94820 D37 3.00484 0.00000 0.00000 0.00020 0.00020 3.00504 D38 0.87691 0.00000 0.00000 0.00017 0.00017 0.87707 D39 -1.14338 0.00000 0.00000 0.00017 0.00017 -1.14321 D40 -3.04273 -0.00000 0.00000 -0.00015 -0.00015 -3.04288 D41 -0.95441 -0.00000 0.00000 -0.00016 -0.00016 -0.95457 D42 1.15739 -0.00000 0.00000 -0.00014 -0.00014 1.15724 D43 1.00859 -0.00000 0.00000 -0.00015 -0.00015 1.00844 D44 3.09691 -0.00000 0.00000 -0.00016 -0.00016 3.09675 D45 -1.07447 -0.00000 0.00000 -0.00014 -0.00014 -1.07462 D46 -1.09221 0.00000 0.00000 -0.00014 -0.00014 -1.09234 D47 0.99611 0.00000 0.00000 -0.00015 -0.00015 0.99596 D48 3.10791 0.00000 0.00000 -0.00013 -0.00013 3.10778 D49 -1.03504 -0.00000 0.00000 0.00013 0.00013 -1.03492 D50 1.07378 0.00000 0.00000 0.00019 0.00019 1.07396 D51 3.11990 0.00000 0.00000 0.00017 0.00017 3.12006 D52 1.08073 0.00000 0.00000 0.00015 0.00015 1.08088 D53 -3.09364 0.00000 0.00000 0.00021 0.00021 -3.09343 D54 -1.04752 0.00000 0.00000 0.00019 0.00019 -1.04733 D55 3.12952 0.00000 0.00000 0.00016 0.00016 3.12968 D56 -1.04485 0.00000 0.00000 0.00022 0.00022 -1.04463 D57 1.00127 0.00000 0.00000 0.00020 0.00020 1.00147 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000952 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-1.030174D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4984 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5337 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0942 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3903 -DE/DX = 0.0 ! ! R6 R(2,16) 1.2923 -DE/DX = 0.0 ! ! R7 R(2,18) 1.086 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4945 -DE/DX = 0.0 ! ! R9 R(3,17) 1.087 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5365 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1015 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5343 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5308 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0957 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0907 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0903 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0904 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0913 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0922 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.7627 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.7074 -DE/DX = 0.0 ! ! A3 A(2,1,20) 105.9639 -DE/DX = 0.0 ! ! A4 A(6,1,19) 112.1425 -DE/DX = 0.0 ! ! A5 A(6,1,20) 111.5305 -DE/DX = 0.0 ! ! A6 A(19,1,20) 105.2787 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.9616 -DE/DX = 0.0 ! ! A8 A(1,2,16) 112.4777 -DE/DX = 0.0 ! ! A9 A(1,2,18) 118.9725 -DE/DX = 0.0 ! ! A10 A(3,2,16) 60.2586 -DE/DX = 0.0 ! ! A11 A(3,2,18) 117.7723 -DE/DX = 0.0 ! ! A12 A(16,2,18) 101.3354 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.2986 -DE/DX = 0.0 ! ! A14 A(2,3,17) 117.7414 -DE/DX = 0.0 ! ! A15 A(4,3,17) 118.9375 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.7999 -DE/DX = 0.0 ! ! A17 A(3,4,11) 102.2276 -DE/DX = 0.0 ! ! A18 A(3,4,12) 112.1863 -DE/DX = 0.0 ! ! A19 A(5,4,11) 108.6928 -DE/DX = 0.0 ! ! A20 A(5,4,12) 113.4408 -DE/DX = 0.0 ! ! A21 A(11,4,12) 107.746 -DE/DX = 0.0 ! ! A22 A(4,5,6) 112.1543 -DE/DX = 0.0 ! ! A23 A(4,5,9) 108.7913 -DE/DX = 0.0 ! ! A24 A(4,5,10) 108.7244 -DE/DX = 0.0 ! ! A25 A(6,5,9) 110.0078 -DE/DX = 0.0 ! ! A26 A(6,5,10) 110.3631 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.6286 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.7787 -DE/DX = 0.0 ! ! A29 A(1,6,7) 109.0448 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.3602 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.3207 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.358 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.8447 -DE/DX = 0.0 ! ! A34 A(4,12,13) 109.5679 -DE/DX = 0.0 ! ! A35 A(4,12,14) 111.3812 -DE/DX = 0.0 ! ! A36 A(4,12,15) 111.0268 -DE/DX = 0.0 ! ! A37 A(13,12,14) 108.1779 -DE/DX = 0.0 ! ! A38 A(13,12,15) 108.1147 -DE/DX = 0.0 ! ! A39 A(14,12,15) 108.4703 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.7245 -DE/DX = 0.0 ! ! D2 D(6,1,2,16) -78.9123 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 162.9085 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 114.2793 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 46.0915 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -72.0877 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -132.9999 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) 158.8124 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 40.6332 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 41.1338 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) -79.8529 -DE/DX = 0.0 ! ! D12 D(2,1,6,8) 163.645 -DE/DX = 0.0 ! ! D13 D(19,1,6,5) -81.9772 -DE/DX = 0.0 ! ! D14 D(19,1,6,7) 157.0361 -DE/DX = 0.0 ! ! D15 D(19,1,6,8) 40.5341 -DE/DX = 0.0 ! ! D16 D(20,1,6,5) 160.2233 -DE/DX = 0.0 ! ! D17 D(20,1,6,7) 39.2366 -DE/DX = 0.0 ! ! D18 D(20,1,6,8) -77.2654 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -3.4245 -DE/DX = 0.0 ! ! D20 D(1,2,3,17) 174.8278 -DE/DX = 0.0 ! ! D21 D(16,2,3,4) 95.4521 -DE/DX = 0.0 ! ! D22 D(16,2,3,17) -86.2956 -DE/DX = 0.0 ! ! D23 D(18,2,3,4) -177.1295 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 1.1228 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -13.5011 -DE/DX = 0.0 ! ! D26 D(2,3,4,11) 102.5945 -DE/DX = 0.0 ! ! D27 D(2,3,4,12) -142.2429 -DE/DX = 0.0 ! ! D28 D(17,3,4,5) 168.2664 -DE/DX = 0.0 ! ! D29 D(17,3,4,11) -75.638 -DE/DX = 0.0 ! ! D30 D(17,3,4,12) 39.5246 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 44.0886 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -77.8333 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 166.4129 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -68.0061 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) 170.0721 -DE/DX = 0.0 ! ! D36 D(11,4,5,10) 54.3183 -DE/DX = 0.0 ! ! D37 D(12,4,5,6) 172.1648 -DE/DX = 0.0 ! ! D38 D(12,4,5,9) 50.243 -DE/DX = 0.0 ! ! D39 D(12,4,5,10) -65.5108 -DE/DX = 0.0 ! ! D40 D(3,4,12,13) -174.3358 -DE/DX = 0.0 ! ! D41 D(3,4,12,14) -54.6839 -DE/DX = 0.0 ! ! D42 D(3,4,12,15) 66.3135 -DE/DX = 0.0 ! ! D43 D(5,4,12,13) 57.7879 -DE/DX = 0.0 ! ! D44 D(5,4,12,14) 177.4397 -DE/DX = 0.0 ! ! D45 D(5,4,12,15) -61.5629 -DE/DX = 0.0 ! ! D46 D(11,4,12,13) -62.5789 -DE/DX = 0.0 ! ! D47 D(11,4,12,14) 57.073 -DE/DX = 0.0 ! ! D48 D(11,4,12,15) 178.0704 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -59.3035 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) 61.5229 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) 178.7569 -DE/DX = 0.0 ! ! D52 D(9,5,6,1) 61.9213 -DE/DX = 0.0 ! ! D53 D(9,5,6,7) -177.2523 -DE/DX = 0.0 ! ! D54 D(9,5,6,8) -60.0183 -DE/DX = 0.0 ! ! D55 D(10,5,6,1) 179.3083 -DE/DX = 0.0 ! ! D56 D(10,5,6,7) -59.8653 -DE/DX = 0.0 ! ! D57 D(10,5,6,8) 57.3687 -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 0.171184D+01 0.435106D+01 0.145136D+02 x -0.141534D+01 -0.359742D+01 -0.119997D+02 y -0.169306D+00 -0.430332D+00 -0.143543D+01 z 0.947920D+00 0.240937D+01 0.803680D+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 0.976825D+02 0.144751D+02 0.161057D+02 aniso 0.265975D+02 0.394135D+01 0.438534D+01 xx 0.108097D+03 0.160183D+02 0.178228D+02 yx -0.119227D+01 -0.176677D+00 -0.196579D+00 yy 0.838452D+02 0.124246D+02 0.138242D+02 zx 0.814108D+01 0.120638D+01 0.134228D+01 zy -0.350531D+01 -0.519433D+00 -0.577948D+00 zz 0.101105D+03 0.149823D+02 0.166700D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.06750746 0.04484112 -0.04913732 6 2.27004475 0.09231757 1.54817284 6 4.69268427 0.16909974 0.53451211 6 5.21683084 0.07103791 -2.23889201 6 2.87623127 -0.74579149 -3.75036535 6 0.47333408 0.58607268 -2.84462928 1 0.68082413 2.62514098 -3.10884161 1 -1.14292640 -0.00156478 -3.97922900 1 2.65561147 -2.79770005 -3.58112419 1 3.20638706 -0.35066573 -5.74622812 1 5.63397767 2.06228867 -2.67941620 6 7.58574723 -1.48448369 -2.85109241 1 8.00062285 -1.34652118 -4.86481698 1 9.22655612 -0.79767148 -1.80765661 1 7.30373672 -3.47613313 -2.38897873 1 3.57074465 -1.96600942 1.36096294 1 6.26868596 0.36273459 1.83760427 1 2.07943249 0.26525110 3.58419837 1 -1.02011941 -1.77012442 0.22320760 1 -1.34031812 1.45535423 0.76403050 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.171184D+01 0.435106D+01 0.145136D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.171184D+01 0.435106D+01 0.145136D+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 0.976825D+02 0.144751D+02 0.161057D+02 aniso 0.265975D+02 0.394135D+01 0.438534D+01 xx 0.111165D+03 0.164729D+02 0.183286D+02 yx -0.273521D+01 -0.405317D+00 -0.450975D+00 yy 0.834321D+02 0.123634D+02 0.137561D+02 zx -0.596468D+01 -0.883874D+00 -0.983443D+00 zy 0.176403D+00 0.261403D-01 0.290850D-01 zz 0.984503D+02 0.145888D+02 0.162323D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\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 TS2-3\\1,1\C,0.00024319 36,0.0280313099,-0.041587635\C,-0.007176472,-0.0957032298,1.4516801003 \C,1.152155569,-0.0697463632,2.2186197085\C,2.5236418926,0.0092428001, 1.6301250419\C,2.5140297222,-0.2759911993,0.120410923\C,1.368536706,0. 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WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 1 hours 28 minutes 12.3 seconds. Elapsed time: 0 days 0 hours 7 minutes 22.0 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 30 18:17:10 2021.