Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417766/Gau-28498.inp" -scrdir="/scratch/webmo-13362/417766/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28499. 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-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=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; ------------------------------- C7H14 (R,S)-1,2-dimethylpentane ------------------------------- Symbolic Z-matrix: Charge = 0 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 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 6 B7 5 A6 4 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 C 4 B10 3 A9 2 D8 0 H 11 B11 4 A10 3 D9 0 H 11 B12 4 A11 3 D10 0 H 11 B13 4 A12 3 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 5 D15 0 H 2 B18 1 A17 5 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 Variables: B1 1.53281 B2 1.53308 B3 1.5419 B4 1.54924 B5 1.5331 B6 1.11333 B7 1.11392 B8 1.11439 B9 1.11908 B10 1.53413 B11 1.11443 B12 1.11383 B13 1.11352 B14 1.11883 B15 1.11581 B16 1.11601 B17 1.11611 B18 1.11634 B19 1.11604 B20 1.1159 A1 101.87988 A2 104.62009 A3 105.70227 A4 117.01926 A5 111.83683 A6 111.34748 A7 110.59312 A8 107.67733 A9 111.5331 A10 110.60828 A11 111.53255 A12 111.71118 A13 107.68932 A14 108.62173 A15 112.66346 A16 112.8762 A17 110.10243 A18 112.73848 A19 109.18131 D1 -39.77996 D2 21.82794 D3 129.94869 D4 -60.58611 D5 60.90767 D6 -179.96489 D7 -109.34564 D8 149.47079 D9 57.42255 D10 176.52827 D11 -62.0613 D12 -93.20948 D13 77.69536 D14 -162.79893 D15 163.9391 D16 -74.28821 D17 164.98917 D18 -74.64934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 estimate D2E/DX2 ! ! R2 R(1,5) 1.5394 estimate D2E/DX2 ! ! R3 R(1,20) 1.116 estimate D2E/DX2 ! ! R4 R(1,21) 1.1159 estimate D2E/DX2 ! ! R5 R(2,3) 1.5331 estimate D2E/DX2 ! ! R6 R(2,18) 1.1161 estimate D2E/DX2 ! ! R7 R(2,19) 1.1163 estimate D2E/DX2 ! ! R8 R(3,4) 1.5419 estimate D2E/DX2 ! ! R9 R(3,16) 1.1158 estimate D2E/DX2 ! ! R10 R(3,17) 1.116 estimate D2E/DX2 ! ! R11 R(4,5) 1.5492 estimate D2E/DX2 ! ! R12 R(4,11) 1.5341 estimate D2E/DX2 ! ! R13 R(4,15) 1.1188 estimate D2E/DX2 ! ! R14 R(5,6) 1.5331 estimate D2E/DX2 ! ! R15 R(5,10) 1.1191 estimate D2E/DX2 ! ! R16 R(6,7) 1.1133 estimate D2E/DX2 ! ! R17 R(6,8) 1.1139 estimate D2E/DX2 ! ! R18 R(6,9) 1.1144 estimate D2E/DX2 ! ! R19 R(11,12) 1.1144 estimate D2E/DX2 ! ! R20 R(11,13) 1.1138 estimate D2E/DX2 ! ! R21 R(11,14) 1.1135 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.6254 estimate D2E/DX2 ! ! A2 A(2,1,20) 112.7385 estimate D2E/DX2 ! ! A3 A(2,1,21) 109.1813 estimate D2E/DX2 ! ! A4 A(5,1,20) 112.9414 estimate D2E/DX2 ! ! A5 A(5,1,21) 110.0051 estimate D2E/DX2 ! ! A6 A(20,1,21) 108.2578 estimate D2E/DX2 ! ! A7 A(1,2,3) 101.8799 estimate D2E/DX2 ! ! A8 A(1,2,18) 112.8762 estimate D2E/DX2 ! ! A9 A(1,2,19) 110.1024 estimate D2E/DX2 ! ! A10 A(3,2,18) 112.9315 estimate D2E/DX2 ! ! A11 A(3,2,19) 110.1254 estimate D2E/DX2 ! ! A12 A(18,2,19) 108.7822 estimate D2E/DX2 ! ! A13 A(2,3,4) 104.6201 estimate D2E/DX2 ! ! A14 A(2,3,16) 108.6217 estimate D2E/DX2 ! ! A15 A(2,3,17) 112.6635 estimate D2E/DX2 ! ! A16 A(4,3,16) 110.0267 estimate D2E/DX2 ! ! A17 A(4,3,17) 112.911 estimate D2E/DX2 ! ! A18 A(16,3,17) 107.9176 estimate D2E/DX2 ! ! A19 A(3,4,5) 105.7023 estimate D2E/DX2 ! ! A20 A(3,4,11) 111.5331 estimate D2E/DX2 ! ! A21 A(3,4,15) 107.6893 estimate D2E/DX2 ! ! A22 A(5,4,11) 116.5882 estimate D2E/DX2 ! ! A23 A(5,4,15) 107.8134 estimate D2E/DX2 ! ! A24 A(11,4,15) 107.1702 estimate D2E/DX2 ! ! A25 A(1,5,4) 105.4909 estimate D2E/DX2 ! ! A26 A(1,5,6) 112.0846 estimate D2E/DX2 ! ! A27 A(1,5,10) 106.906 estimate D2E/DX2 ! ! A28 A(4,5,6) 117.0193 estimate D2E/DX2 ! ! A29 A(4,5,10) 107.6773 estimate D2E/DX2 ! ! A30 A(6,5,10) 107.1856 estimate D2E/DX2 ! ! A31 A(5,6,7) 111.8368 estimate D2E/DX2 ! ! A32 A(5,6,8) 111.3475 estimate D2E/DX2 ! ! A33 A(5,6,9) 110.5931 estimate D2E/DX2 ! ! A34 A(7,6,8) 108.4361 estimate D2E/DX2 ! ! A35 A(7,6,9) 107.1846 estimate D2E/DX2 ! ! A36 A(8,6,9) 107.2386 estimate D2E/DX2 ! ! A37 A(4,11,12) 110.6083 estimate D2E/DX2 ! ! A38 A(4,11,13) 111.5325 estimate D2E/DX2 ! ! A39 A(4,11,14) 111.7112 estimate D2E/DX2 ! ! A40 A(12,11,13) 107.1176 estimate D2E/DX2 ! ! A41 A(12,11,14) 107.3253 estimate D2E/DX2 ! ! A42 A(13,11,14) 108.3383 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 42.5459 estimate D2E/DX2 ! ! D2 D(5,1,2,18) 163.9391 estimate D2E/DX2 ! ! D3 D(5,1,2,19) -74.2882 estimate D2E/DX2 ! ! D4 D(20,1,2,3) 164.9892 estimate D2E/DX2 ! ! D5 D(20,1,2,18) -73.6177 estimate D2E/DX2 ! ! D6 D(20,1,2,19) 48.155 estimate D2E/DX2 ! ! D7 D(21,1,2,3) -74.6493 estimate D2E/DX2 ! ! D8 D(21,1,2,18) 46.7438 estimate D2E/DX2 ! ! D9 D(21,1,2,19) 168.5165 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -29.1957 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -157.5992 estimate D2E/DX2 ! ! D12 D(2,1,5,10) 85.2337 estimate D2E/DX2 ! ! D13 D(20,1,5,4) -151.5042 estimate D2E/DX2 ! ! D14 D(20,1,5,6) 80.0923 estimate D2E/DX2 ! ! D15 D(20,1,5,10) -37.0747 estimate D2E/DX2 ! ! D16 D(21,1,5,4) 87.4217 estimate D2E/DX2 ! ! D17 D(21,1,5,6) -40.9818 estimate D2E/DX2 ! ! D18 D(21,1,5,10) -158.1488 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -39.78 estimate D2E/DX2 ! ! D20 D(1,2,3,16) 77.6954 estimate D2E/DX2 ! ! D21 D(1,2,3,17) -162.7989 estimate D2E/DX2 ! ! D22 D(18,2,3,4) -161.1348 estimate D2E/DX2 ! ! D23 D(18,2,3,16) -43.6595 estimate D2E/DX2 ! ! D24 D(18,2,3,17) 75.8462 estimate D2E/DX2 ! ! D25 D(19,2,3,4) 77.0376 estimate D2E/DX2 ! ! D26 D(19,2,3,16) -165.4871 estimate D2E/DX2 ! ! D27 D(19,2,3,17) -45.9814 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 21.8279 estimate D2E/DX2 ! ! D29 D(2,3,4,11) 149.4708 estimate D2E/DX2 ! ! D30 D(2,3,4,15) -93.2095 estimate D2E/DX2 ! ! D31 D(16,3,4,5) -94.6801 estimate D2E/DX2 ! ! D32 D(16,3,4,11) 32.9627 estimate D2E/DX2 ! ! D33 D(16,3,4,15) 150.2825 estimate D2E/DX2 ! ! D34 D(17,3,4,5) 144.6864 estimate D2E/DX2 ! ! D35 D(17,3,4,11) -87.6708 estimate D2E/DX2 ! ! D36 D(17,3,4,15) 29.649 estimate D2E/DX2 ! ! D37 D(3,4,5,1) 4.5486 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 129.9487 estimate D2E/DX2 ! ! D39 D(3,4,5,10) -109.3456 estimate D2E/DX2 ! ! D40 D(11,4,5,1) -119.9971 estimate D2E/DX2 ! ! D41 D(11,4,5,6) 5.403 estimate D2E/DX2 ! ! D42 D(11,4,5,10) 126.1087 estimate D2E/DX2 ! ! D43 D(15,4,5,1) 119.5008 estimate D2E/DX2 ! ! D44 D(15,4,5,6) -115.0991 estimate D2E/DX2 ! ! D45 D(15,4,5,10) 5.6066 estimate D2E/DX2 ! ! D46 D(3,4,11,12) 57.4225 estimate D2E/DX2 ! ! D47 D(3,4,11,13) 176.5283 estimate D2E/DX2 ! ! D48 D(3,4,11,14) -62.0613 estimate D2E/DX2 ! ! D49 D(5,4,11,12) 178.9455 estimate D2E/DX2 ! ! D50 D(5,4,11,13) -61.9487 estimate D2E/DX2 ! ! D51 D(5,4,11,14) 59.4617 estimate D2E/DX2 ! ! D52 D(15,4,11,12) -60.2106 estimate D2E/DX2 ! ! D53 D(15,4,11,13) 58.8951 estimate D2E/DX2 ! ! D54 D(15,4,11,14) -179.6944 estimate D2E/DX2 ! ! D55 D(1,5,6,7) 61.4502 estimate D2E/DX2 ! ! D56 D(1,5,6,8) -177.056 estimate D2E/DX2 ! ! D57 D(1,5,6,9) -57.9286 estimate D2E/DX2 ! ! D58 D(4,5,6,7) -60.5861 estimate D2E/DX2 ! ! D59 D(4,5,6,8) 60.9077 estimate D2E/DX2 ! ! D60 D(4,5,6,9) -179.9649 estimate D2E/DX2 ! ! D61 D(10,5,6,7) 178.4496 estimate D2E/DX2 ! ! D62 D(10,5,6,8) -60.0566 estimate D2E/DX2 ! ! D63 D(10,5,6,9) 59.0708 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 126 maximum allowed number of steps= 126. 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 1.532807 3 6 0 1.500246 0.000000 1.848408 4 6 0 2.117138 -0.954628 0.806490 5 6 0 1.102241 -1.011645 -0.362651 6 6 0 1.653066 -0.782368 -1.774891 7 1 0 2.119759 0.223024 -1.879197 8 1 0 2.411484 -1.552464 -2.044302 9 1 0 0.835551 -0.845775 -2.529552 10 1 0 0.629197 -2.025780 -0.352850 11 6 0 3.552766 -0.547624 0.450290 12 1 0 4.190891 -0.520698 1.363542 13 1 0 4.020056 -1.272151 -0.254922 14 1 0 3.591361 0.465032 -0.011186 15 1 0 2.167096 -1.973354 1.266350 16 1 0 1.895304 1.033109 1.701241 17 1 0 1.718533 -0.304550 2.899636 18 1 0 -0.535663 0.877792 1.966685 19 1 0 -0.473228 -0.935447 1.916493 20 1 0 -0.994174 -0.266590 -0.431377 21 1 0 0.279007 1.016347 -0.366638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532807 0.000000 3 C 2.380619 1.533082 0.000000 4 C 2.458458 2.433336 1.541902 0.000000 5 C 1.539440 2.414771 2.463861 1.549244 0.000000 6 C 2.548522 3.779628 3.709952 2.628415 1.533100 7 H 2.841566 4.023044 3.785310 2.932539 2.204464 8 H 3.522012 4.584877 4.288786 2.927638 2.198761 9 H 2.795016 4.232758 4.508180 3.575401 2.189543 10 H 2.150390 2.838199 3.115774 2.169195 1.119079 11 C 3.622816 3.754181 2.543121 1.534131 2.623215 12 H 4.437786 4.226505 2.783127 2.190674 3.572188 13 H 4.224240 4.579868 3.520200 2.201934 2.931401 14 H 3.621361 3.936756 2.836743 2.203943 2.915445 15 H 3.192815 2.943030 2.162777 1.118825 2.170816 16 H 2.748401 2.165147 1.115815 2.191092 3.011580 17 H 3.384376 2.216829 1.116011 2.227722 3.394454 18 H 2.219303 1.116111 2.220233 3.426539 3.417383 19 H 2.184480 1.116343 2.185016 2.818239 2.771716 20 H 1.116037 2.217537 3.389781 3.418475 2.225935 21 H 1.115899 2.172256 2.725952 2.939336 2.188716 6 7 8 9 10 6 C 0.000000 7 H 1.113326 0.000000 8 H 1.113924 1.806853 0.000000 9 H 1.114390 1.792897 1.794001 0.000000 10 H 2.148622 3.099778 2.502315 2.484557 0.000000 11 C 2.935199 2.841464 2.921509 4.043712 3.373015 12 H 4.044600 3.918937 3.980481 5.149773 4.230478 13 H 2.855318 2.912894 2.422388 3.936599 3.474979 14 H 2.902353 2.390324 3.097735 3.956624 3.885267 15 H 3.306330 3.836767 3.346235 4.177717 2.233762 16 H 3.929138 3.677792 4.580471 4.748988 3.896039 17 H 4.699340 4.824579 5.145871 5.527085 3.837702 18 H 4.641773 4.719195 5.538938 5.006702 3.894595 19 H 4.262731 4.740559 4.938640 4.635544 2.748470 20 H 3.013127 3.468787 3.981646 2.843535 2.395047 21 H 2.665819 2.511088 3.736415 2.907824 3.062247 11 12 13 14 15 11 C 0.000000 12 H 1.114432 0.000000 13 H 1.113833 1.792565 0.000000 14 H 1.113518 1.794708 1.805822 0.000000 15 H 2.149125 2.493071 2.497882 3.099412 0.000000 16 H 2.609746 2.792503 3.695317 2.476233 3.049888 17 H 3.069656 2.918708 4.022996 3.545790 2.377759 18 H 4.587648 4.965871 5.505667 4.595071 3.990540 19 H 4.302184 4.715059 5.001801 4.711494 2.910540 20 H 4.640148 5.492832 5.117108 4.662506 3.973531 21 H 3.718988 4.545202 4.386930 3.376683 3.894848 16 17 18 19 20 16 H 0.000000 17 H 1.804641 0.000000 18 H 2.450344 2.711039 0.000000 19 H 3.087311 2.483631 1.815008 0.000000 20 H 3.819209 4.296030 2.696394 2.496247 0.000000 21 H 2.624656 3.805989 2.475335 3.096457 1.808620 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920633 -1.227397 -0.280378 2 6 0 -1.941015 -0.123856 0.020480 3 6 0 -1.096383 1.143432 -0.155358 4 6 0 0.269745 0.789971 0.466108 5 6 0 0.348793 -0.757196 0.452661 6 6 0 1.618802 -1.384619 -0.133697 7 1 0 1.764808 -1.103515 -1.201010 8 1 0 2.524007 -1.077807 0.438402 9 1 0 1.562299 -2.496752 -0.090892 10 1 0 0.263422 -1.111027 1.510892 11 6 0 1.414337 1.542020 -0.225187 12 1 0 1.248277 2.642780 -0.173131 13 1 0 2.393579 1.334730 0.263421 14 1 0 1.495323 1.269431 -1.301783 15 1 0 0.253609 1.122591 1.534225 16 1 0 -0.979142 1.344917 -1.246551 17 1 0 -1.566524 2.041702 0.311076 18 1 0 -2.826044 -0.154333 -0.658856 19 1 0 -2.295095 -0.206080 1.075984 20 1 0 -1.265710 -2.235853 0.050491 21 1 0 -0.734685 -1.264919 -1.380035 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2669183 2.6780900 1.6705486 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.5839266406 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.28D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.180000087 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0111 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18058 -10.18032 -10.17581 -10.17415 -10.17412 Alpha occ. eigenvalues -- -10.17368 -10.17366 -0.83637 -0.73644 -0.73240 Alpha occ. eigenvalues -- -0.65177 -0.63077 -0.56172 -0.51755 -0.48302 Alpha occ. eigenvalues -- -0.44956 -0.41849 -0.41707 -0.41005 -0.37315 Alpha occ. eigenvalues -- -0.36970 -0.36719 -0.32482 -0.32083 -0.31605 Alpha occ. eigenvalues -- -0.30942 -0.30199 -0.29380 Alpha virt. eigenvalues -- 0.07379 0.10024 0.10467 0.13754 0.13919 Alpha virt. eigenvalues -- 0.15333 0.16479 0.16848 0.17892 0.18334 Alpha virt. eigenvalues -- 0.18457 0.19329 0.20927 0.21292 0.21700 Alpha virt. eigenvalues -- 0.22648 0.24115 0.27437 0.29277 0.30838 Alpha virt. eigenvalues -- 0.34498 0.50772 0.51939 0.53066 0.53672 Alpha virt. eigenvalues -- 0.57199 0.58002 0.58947 0.62635 0.65557 Alpha virt. eigenvalues -- 0.65730 0.67540 0.70021 0.70931 0.72854 Alpha virt. eigenvalues -- 0.73774 0.79230 0.81067 0.83691 0.84186 Alpha virt. eigenvalues -- 0.85529 0.86747 0.87351 0.87831 0.89276 Alpha virt. eigenvalues -- 0.90101 0.90835 0.91707 0.93509 0.93909 Alpha virt. eigenvalues -- 0.95243 0.96767 0.98153 0.98734 1.02489 Alpha virt. eigenvalues -- 1.10749 1.21337 1.26820 1.32442 1.35140 Alpha virt. eigenvalues -- 1.39313 1.49823 1.60613 1.67097 1.68103 Alpha virt. eigenvalues -- 1.72226 1.76016 1.77918 1.78946 1.84453 Alpha virt. eigenvalues -- 1.88058 1.94662 1.98288 1.99394 1.99861 Alpha virt. eigenvalues -- 2.02762 2.03493 2.05257 2.08163 2.09385 Alpha virt. eigenvalues -- 2.13301 2.18872 2.23156 2.26087 2.27858 Alpha virt. eigenvalues -- 2.31410 2.33133 2.39757 2.40888 2.47431 Alpha virt. eigenvalues -- 2.49111 2.51597 2.58206 2.61242 2.67177 Alpha virt. eigenvalues -- 2.69127 2.78659 2.88338 4.11898 4.22696 Alpha virt. eigenvalues -- 4.25519 4.36942 4.41556 4.57943 4.75513 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065674 0.369053 -0.073619 -0.072810 0.392580 -0.045964 2 C 0.369053 5.041654 0.371472 -0.062500 -0.060331 0.004741 3 C -0.073619 0.371472 5.067249 0.389747 -0.073390 0.003825 4 C -0.072810 -0.062500 0.389747 4.915013 0.394970 -0.041942 5 C 0.392580 -0.060331 -0.073390 0.394970 4.911093 0.374940 6 C -0.045964 0.004741 0.003825 -0.041942 0.374940 5.103843 7 H -0.006655 0.000151 0.000306 -0.005815 -0.032775 0.370899 8 H 0.004897 -0.000205 -0.000028 -0.003934 -0.028846 0.365639 9 H -0.003789 0.000048 -0.000136 0.004623 -0.028337 0.367715 10 H -0.046195 0.000394 0.003821 -0.041616 0.372347 -0.046287 11 C 0.002630 0.004269 -0.045388 0.375894 -0.042098 -0.012369 12 H -0.000133 0.000057 -0.003815 -0.028783 0.004607 0.000301 13 H -0.000012 -0.000200 0.004896 -0.028141 -0.004825 0.000970 14 H 0.000640 0.000159 -0.006594 -0.034446 -0.004840 0.001049 15 H 0.004979 0.001348 -0.043806 0.371571 -0.041101 0.003885 16 H -0.000043 -0.041022 0.371702 -0.043720 -0.001432 0.000177 17 H 0.005465 -0.029294 0.361264 -0.027827 0.005370 -0.000117 18 H -0.029912 0.364847 -0.030030 0.005296 0.005277 -0.000180 19 H -0.037114 0.370586 -0.036438 -0.003158 -0.003458 0.000051 20 H 0.362044 -0.029346 0.005456 0.005679 -0.028323 0.000960 21 H 0.370691 -0.040890 -0.000324 -0.002598 -0.043140 -0.006722 7 8 9 10 11 12 1 C -0.006655 0.004897 -0.003789 -0.046195 0.002630 -0.000133 2 C 0.000151 -0.000205 0.000048 0.000394 0.004269 0.000057 3 C 0.000306 -0.000028 -0.000136 0.003821 -0.045388 -0.003815 4 C -0.005815 -0.003934 0.004623 -0.041616 0.375894 -0.028783 5 C -0.032775 -0.028846 -0.028337 0.372347 -0.042098 0.004607 6 C 0.370899 0.365639 0.367715 -0.046287 -0.012369 0.000301 7 H 0.583671 -0.030521 -0.032042 0.005552 0.002406 -0.000049 8 H -0.030521 0.587577 -0.031252 -0.003079 -0.000121 -0.000040 9 H -0.032042 -0.031252 0.587852 -0.003625 0.000290 -0.000005 10 H 0.005552 -0.003079 -0.003625 0.647807 0.004523 -0.000153 11 C 0.002406 -0.000121 0.000290 0.004523 5.104174 0.368149 12 H -0.000049 -0.000040 -0.000005 -0.000153 0.368149 0.587297 13 H -0.000044 0.002633 -0.000029 0.000186 0.365160 -0.031558 14 H 0.001409 0.000102 -0.000056 -0.000086 0.371207 -0.031741 15 H -0.000104 0.000395 -0.000155 -0.012614 -0.046531 -0.003490 16 H -0.000099 0.000011 -0.000004 -0.000120 -0.007815 0.000165 17 H -0.000009 -0.000001 0.000002 -0.000236 0.001611 0.001333 18 H -0.000003 0.000003 0.000001 -0.000140 -0.000172 0.000001 19 H 0.000004 0.000007 -0.000006 0.002709 0.000038 -0.000006 20 H -0.000186 -0.000163 0.001737 -0.007821 -0.000120 0.000002 21 H 0.006206 0.000116 -0.000073 0.006156 0.000519 -0.000016 13 14 15 16 17 18 1 C -0.000012 0.000640 0.004979 -0.000043 0.005465 -0.029912 2 C -0.000200 0.000159 0.001348 -0.041022 -0.029294 0.364847 3 C 0.004896 -0.006594 -0.043806 0.371702 0.361264 -0.030030 4 C -0.028141 -0.034446 0.371571 -0.043720 -0.027827 0.005296 5 C -0.004825 -0.004840 -0.041101 -0.001432 0.005370 0.005277 6 C 0.000970 0.001049 0.003885 0.000177 -0.000117 -0.000180 7 H -0.000044 0.001409 -0.000104 -0.000099 -0.000009 -0.000003 8 H 0.002633 0.000102 0.000395 0.000011 -0.000001 0.000003 9 H -0.000029 -0.000056 -0.000155 -0.000004 0.000002 0.000001 10 H 0.000186 -0.000086 -0.012614 -0.000120 -0.000236 -0.000140 11 C 0.365160 0.371207 -0.046531 -0.007815 0.001611 -0.000172 12 H -0.031558 -0.031741 -0.003490 0.000165 0.001333 0.000001 13 H 0.587442 -0.030626 -0.003025 0.000204 -0.000187 0.000003 14 H -0.030626 0.585114 0.005571 0.006396 -0.000140 -0.000010 15 H -0.003025 0.005571 0.645608 0.005880 -0.008249 -0.000156 16 H 0.000204 0.006396 0.005880 0.615816 -0.034846 -0.006096 17 H -0.000187 -0.000140 -0.008249 -0.034846 0.603768 0.000999 18 H 0.000003 -0.000010 -0.000156 -0.006096 0.000999 0.602414 19 H 0.000009 0.000005 0.001721 0.005419 -0.005791 -0.034191 20 H -0.000001 -0.000018 -0.000236 -0.000088 -0.000185 0.000748 21 H 0.000018 -0.000031 -0.000092 0.003035 -0.000075 -0.005514 19 20 21 1 C -0.037114 0.362044 0.370691 2 C 0.370586 -0.029346 -0.040890 3 C -0.036438 0.005456 -0.000324 4 C -0.003158 0.005679 -0.002598 5 C -0.003458 -0.028323 -0.043140 6 C 0.000051 0.000960 -0.006722 7 H 0.000004 -0.000186 0.006206 8 H 0.000007 -0.000163 0.000116 9 H -0.000006 0.001737 -0.000073 10 H 0.002709 -0.007821 0.006156 11 C 0.000038 -0.000120 0.000519 12 H -0.000006 0.000002 -0.000016 13 H 0.000009 -0.000001 0.000018 14 H 0.000005 -0.000018 -0.000031 15 H 0.001721 -0.000236 -0.000092 16 H 0.005419 -0.000088 0.003035 17 H -0.005791 -0.000185 -0.000075 18 H -0.034191 0.000748 -0.005514 19 H 0.613044 -0.005351 0.005434 20 H -0.005351 0.603479 -0.034952 21 H 0.005434 -0.034952 0.617594 Mulliken charges: 1 1 C -0.262407 2 C -0.264991 3 C -0.266171 4 C -0.065502 5 C -0.068290 6 C -0.445413 7 H 0.137699 8 H 0.136810 9 H 0.137241 10 H 0.118475 11 C -0.446257 12 H 0.137877 13 H 0.137127 14 H 0.136936 15 H 0.118602 16 H 0.126479 17 H 0.127142 18 H 0.126814 19 H 0.126488 20 H 0.126683 21 H 0.124658 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011066 2 C -0.011689 3 C -0.012550 4 C 0.053100 5 C 0.050184 6 C -0.033664 11 C -0.034317 Electronic spatial extent (au): = 836.6475 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0393 Y= -0.0054 Z= 0.1254 Tot= 0.1315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5834 YY= -47.0219 ZZ= -45.9106 XY= -0.0091 XZ= 0.1163 YZ= -0.0049 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7448 YY= -0.1833 ZZ= 0.9280 XY= -0.0091 XZ= 0.1163 YZ= -0.0049 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0187 YYY= -0.4093 ZZZ= -0.2641 XYY= -1.1354 XXY= 0.1848 XXZ= 1.0982 XZZ= -0.4485 YZZ= 0.0962 YYZ= 1.6537 XYZ= 0.0627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -573.4905 YYYY= -458.5991 ZZZZ= -124.2461 XXXY= 0.7486 XXXZ= 6.2816 YYYX= -0.7780 YYYZ= 0.0911 ZZZX= -1.2172 ZZZY= -0.1273 XXYY= -177.3090 XXZZ= -114.2960 YYZZ= -100.9625 XXYZ= 0.5615 YYXZ= -0.7909 ZZXY= -0.1577 N-N= 3.285839266406D+02 E-N=-1.292454808899D+03 KE= 2.721633842010D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011821129 0.004645378 -0.002324992 2 6 -0.009270631 0.004946050 0.007035353 3 6 -0.000230200 0.006197073 0.013629930 4 6 0.013230002 -0.011060246 0.012693993 5 6 -0.012127937 -0.010055077 -0.013705464 6 6 0.003735887 -0.001944745 -0.009949271 7 1 -0.003784080 -0.010172253 0.000788413 8 1 -0.006664715 0.008831167 0.001251140 9 1 0.007752294 0.000553962 0.007728740 10 1 0.005476777 0.010254027 -0.000605280 11 6 0.010650043 -0.000591740 -0.002418548 12 1 -0.006732367 -0.000029466 -0.008655585 13 1 -0.003623867 0.008490333 0.006332193 14 1 0.000157795 -0.009931948 0.004092943 15 1 0.000422627 0.010608155 -0.005237611 16 1 -0.002136296 -0.009530995 0.002585212 17 1 -0.000206972 0.004737279 -0.011589600 18 1 0.004442075 -0.011477586 -0.003168298 19 1 0.003027813 0.010186117 -0.002985558 20 1 0.011508566 0.004306754 0.002377733 21 1 -0.003805685 -0.008962239 0.002124557 ------------------------------------------------------------------- Cartesian Forces: Max 0.013705464 RMS 0.007431272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013447339 RMS 0.004075169 Search for a local minimum. Step number 1 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00271 0.00314 0.00328 0.00512 0.01972 Eigenvalues --- 0.02148 0.03457 0.03975 0.04044 0.04329 Eigenvalues --- 0.04342 0.05128 0.05178 0.05346 0.05356 Eigenvalues --- 0.05524 0.05541 0.05582 0.05700 0.05867 Eigenvalues --- 0.06284 0.06590 0.06843 0.07004 0.08950 Eigenvalues --- 0.10210 0.12642 0.15280 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18059 Eigenvalues --- 0.20045 0.25757 0.25896 0.27929 0.28315 Eigenvalues --- 0.28664 0.29045 0.29139 0.31657 0.31683 Eigenvalues --- 0.31938 0.31961 0.31969 0.31972 0.31983 Eigenvalues --- 0.31992 0.32135 0.32140 0.32188 0.32198 Eigenvalues --- 0.32230 0.32250 RFO step: Lambda=-7.14584245D-03 EMin= 2.70988121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02015528 RMS(Int)= 0.00016214 Iteration 2 RMS(Cart)= 0.00018260 RMS(Int)= 0.00005758 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89658 0.00229 0.00000 0.00686 0.00683 2.90341 R2 2.90912 0.00491 0.00000 0.01690 0.01693 2.92605 R3 2.10900 -0.01220 0.00000 -0.03733 -0.03733 2.07168 R4 2.10874 -0.00981 0.00000 -0.03001 -0.03001 2.07873 R5 2.89711 0.00280 0.00000 0.00889 0.00885 2.90596 R6 2.10914 -0.01239 0.00000 -0.03792 -0.03792 2.07123 R7 2.10958 -0.01084 0.00000 -0.03321 -0.03321 2.07637 R8 2.91377 0.00598 0.00000 0.02092 0.02092 2.93469 R9 2.10858 -0.00992 0.00000 -0.03034 -0.03034 2.07825 R10 2.10896 -0.01225 0.00000 -0.03748 -0.03748 2.07148 R11 2.92765 0.01345 0.00000 0.04817 0.04821 2.97586 R12 2.89909 0.00003 0.00000 0.00009 0.00009 2.89917 R13 2.11427 -0.01179 0.00000 -0.03640 -0.03640 2.07787 R14 2.89714 0.00013 0.00000 0.00045 0.00045 2.89758 R15 2.11475 -0.01161 0.00000 -0.03587 -0.03587 2.07888 R16 2.10388 -0.01085 0.00000 -0.03290 -0.03290 2.07098 R17 2.10501 -0.01095 0.00000 -0.03327 -0.03327 2.07174 R18 2.10589 -0.01095 0.00000 -0.03334 -0.03334 2.07255 R19 2.10597 -0.01095 0.00000 -0.03333 -0.03333 2.07264 R20 2.10484 -0.01105 0.00000 -0.03358 -0.03358 2.07126 R21 2.10424 -0.01072 0.00000 -0.03255 -0.03255 2.07170 A1 1.80860 0.00213 0.00000 0.01353 0.01343 1.82203 A2 1.96766 0.00078 0.00000 0.01671 0.01668 1.98434 A3 1.90557 -0.00049 0.00000 -0.00020 -0.00013 1.90544 A4 1.97120 -0.00113 0.00000 -0.00395 -0.00423 1.96697 A5 1.91995 -0.00047 0.00000 -0.00488 -0.00493 1.91502 A6 1.88945 -0.00075 0.00000 -0.01996 -0.02000 1.86945 A7 1.77814 0.00105 0.00000 0.00845 0.00827 1.78641 A8 1.97006 0.00057 0.00000 0.01262 0.01251 1.98257 A9 1.92165 -0.00049 0.00000 -0.00531 -0.00529 1.91636 A10 1.97103 0.00007 0.00000 0.00809 0.00793 1.97895 A11 1.92205 0.00008 0.00000 0.00037 0.00042 1.92247 A12 1.89861 -0.00117 0.00000 -0.02233 -0.02228 1.87632 A13 1.82597 0.00161 0.00000 0.01179 0.01169 1.83765 A14 1.89581 0.00007 0.00000 0.00465 0.00474 1.90055 A15 1.96635 0.00077 0.00000 0.01572 0.01569 1.98204 A16 1.92033 -0.00074 0.00000 -0.00927 -0.00935 1.91098 A17 1.97067 -0.00088 0.00000 -0.00312 -0.00335 1.96732 A18 1.88352 -0.00078 0.00000 -0.01893 -0.01903 1.86449 A19 1.84485 -0.00189 0.00000 -0.00625 -0.00627 1.83858 A20 1.94662 0.00135 0.00000 0.00978 0.00976 1.95638 A21 1.87953 0.00042 0.00000 0.00235 0.00236 1.88190 A22 2.03485 0.00104 0.00000 0.00690 0.00688 2.04173 A23 1.88170 0.00027 0.00000 -0.00208 -0.00206 1.87964 A24 1.87047 -0.00120 0.00000 -0.01096 -0.01094 1.85953 A25 1.84116 -0.00185 0.00000 -0.00467 -0.00472 1.83644 A26 1.95625 0.00191 0.00000 0.01496 0.01493 1.97117 A27 1.86586 0.00017 0.00000 0.00030 0.00032 1.86618 A28 2.04237 0.00064 0.00000 0.00588 0.00581 2.04818 A29 1.87932 0.00025 0.00000 -0.00574 -0.00575 1.87357 A30 1.87074 -0.00116 0.00000 -0.01158 -0.01155 1.85919 A31 1.95192 0.00016 0.00000 -0.00043 -0.00044 1.95149 A32 1.94338 0.00274 0.00000 0.01720 0.01720 1.96058 A33 1.93021 -0.00103 0.00000 -0.00561 -0.00562 1.92459 A34 1.89257 -0.00173 0.00000 -0.01143 -0.01143 1.88114 A35 1.87072 0.00027 0.00000 0.00006 0.00005 1.87078 A36 1.87167 -0.00054 0.00000 -0.00054 -0.00054 1.87112 A37 1.93048 -0.00110 0.00000 -0.00647 -0.00647 1.92400 A38 1.94661 0.00233 0.00000 0.01554 0.01554 1.96215 A39 1.94973 0.00037 0.00000 0.00049 0.00047 1.95020 A40 1.86956 -0.00021 0.00000 0.00211 0.00211 1.87166 A41 1.87318 0.00001 0.00000 -0.00298 -0.00300 1.87018 A42 1.89086 -0.00152 0.00000 -0.00935 -0.00937 1.88149 D1 0.74257 -0.00035 0.00000 -0.02134 -0.02145 0.72112 D2 2.86128 0.00069 0.00000 -0.00005 -0.00006 2.86121 D3 -1.29657 -0.00077 0.00000 -0.02390 -0.02395 -1.32053 D4 2.87960 0.00010 0.00000 -0.00810 -0.00806 2.87154 D5 -1.28487 0.00113 0.00000 0.01320 0.01332 -1.27155 D6 0.84046 -0.00033 0.00000 -0.01065 -0.01057 0.82990 D7 -1.30288 -0.00069 0.00000 -0.02261 -0.02267 -1.32555 D8 0.81583 0.00035 0.00000 -0.00132 -0.00129 0.81455 D9 2.94117 -0.00111 0.00000 -0.02516 -0.02518 2.91599 D10 -0.50956 0.00086 0.00000 0.01514 0.01511 -0.49445 D11 -2.75063 0.00012 0.00000 0.00099 0.00099 -2.74964 D12 1.48761 0.00037 0.00000 0.00660 0.00658 1.49419 D13 -2.64425 -0.00085 0.00000 -0.01189 -0.01186 -2.65610 D14 1.39788 -0.00160 0.00000 -0.02604 -0.02598 1.37189 D15 -0.64708 -0.00135 0.00000 -0.02043 -0.02039 -0.66746 D16 1.52580 0.00121 0.00000 0.01985 0.01980 1.54560 D17 -0.71527 0.00047 0.00000 0.00570 0.00568 -0.70959 D18 -2.76022 0.00072 0.00000 0.01131 0.01127 -2.74895 D19 -0.69429 0.00064 0.00000 0.02225 0.02234 -0.67195 D20 1.35604 0.00065 0.00000 0.01981 0.01986 1.37590 D21 -2.84138 0.00020 0.00000 0.00906 0.00903 -2.83234 D22 -2.81233 -0.00074 0.00000 -0.00220 -0.00217 -2.81450 D23 -0.76200 -0.00073 0.00000 -0.00464 -0.00465 -0.76665 D24 1.32377 -0.00118 0.00000 -0.01539 -0.01548 1.30829 D25 1.34456 0.00066 0.00000 0.02069 0.02075 1.36531 D26 -2.88829 0.00066 0.00000 0.01825 0.01827 -2.87003 D27 -0.80253 0.00022 0.00000 0.00750 0.00744 -0.79509 D28 0.38097 -0.00079 0.00000 -0.01501 -0.01499 0.36598 D29 2.60876 0.00006 0.00000 -0.00433 -0.00434 2.60442 D30 -1.62681 -0.00037 0.00000 -0.01069 -0.01068 -1.63750 D31 -1.65248 -0.00138 0.00000 -0.02238 -0.02231 -1.67479 D32 0.57531 -0.00053 0.00000 -0.01170 -0.01165 0.56365 D33 2.62292 -0.00097 0.00000 -0.01806 -0.01800 2.60493 D34 2.52525 0.00073 0.00000 0.01046 0.01043 2.53568 D35 -1.53014 0.00157 0.00000 0.02114 0.02108 -1.50907 D36 0.51747 0.00114 0.00000 0.01478 0.01474 0.53221 D37 0.07939 -0.00023 0.00000 -0.00082 -0.00081 0.07858 D38 2.26803 0.00123 0.00000 0.01928 0.01925 2.28729 D39 -1.90844 0.00034 0.00000 0.00359 0.00355 -1.90489 D40 -2.09434 -0.00120 0.00000 -0.01338 -0.01334 -2.10768 D41 0.09430 0.00026 0.00000 0.00673 0.00672 0.10102 D42 2.20101 -0.00063 0.00000 -0.00897 -0.00898 2.19203 D43 2.08568 -0.00054 0.00000 -0.00211 -0.00207 2.08362 D44 -2.00886 0.00092 0.00000 0.01799 0.01800 -1.99086 D45 0.09785 0.00003 0.00000 0.00230 0.00229 0.10014 D46 1.00221 0.00009 0.00000 -0.00345 -0.00349 0.99872 D47 3.08100 0.00062 0.00000 0.00502 0.00497 3.08597 D48 -1.08317 0.00058 0.00000 0.00432 0.00428 -1.07890 D49 3.12319 -0.00056 0.00000 0.00148 0.00152 3.12471 D50 -1.08121 -0.00003 0.00000 0.00996 0.00998 -1.07123 D51 1.03780 -0.00008 0.00000 0.00926 0.00929 1.04709 D52 -1.05087 -0.00045 0.00000 -0.00508 -0.00506 -1.05593 D53 1.02791 0.00008 0.00000 0.00340 0.00340 1.03132 D54 -3.13626 0.00004 0.00000 0.00270 0.00271 -3.13355 D55 1.07251 -0.00035 0.00000 0.00235 0.00242 1.07493 D56 -3.09021 -0.00052 0.00000 -0.00046 -0.00039 -3.09060 D57 -1.01104 -0.00010 0.00000 0.00632 0.00639 -1.00466 D58 -1.05743 0.00005 0.00000 -0.00871 -0.00876 -1.06618 D59 1.06304 -0.00012 0.00000 -0.01152 -0.01156 1.05148 D60 -3.14098 0.00030 0.00000 -0.00474 -0.00479 3.13742 D61 3.11453 0.00021 0.00000 0.00390 0.00388 3.11842 D62 -1.04819 0.00003 0.00000 0.00110 0.00108 -1.04711 D63 1.03098 0.00046 0.00000 0.00788 0.00785 1.03883 Item Value Threshold Converged? Maximum Force 0.013447 0.000450 NO RMS Force 0.004075 0.000300 NO Maximum Displacement 0.069151 0.001800 NO RMS Displacement 0.020115 0.001200 NO Predicted change in Energy=-3.695272D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013491 -0.001662 0.002101 2 6 0 -0.007127 0.013022 1.538439 3 6 0 1.496272 -0.002323 1.861374 4 6 0 2.131252 -0.952855 0.810179 5 6 0 1.099115 -1.009282 -0.377830 6 6 0 1.643371 -0.792417 -1.794824 7 1 0 2.101022 0.196886 -1.908267 8 1 0 2.393614 -1.542162 -2.072198 9 1 0 0.830834 -0.859673 -2.528388 10 1 0 0.642004 -2.009863 -0.367970 11 6 0 3.570524 -0.550509 0.463323 12 1 0 4.187736 -0.530338 1.369745 13 1 0 4.043130 -1.249792 -0.235962 14 1 0 3.616330 0.450489 0.018616 15 1 0 2.185297 -1.957435 1.253956 16 1 0 1.899241 1.012397 1.729343 17 1 0 1.720041 -0.301002 2.892067 18 1 0 -0.536314 0.869783 1.971147 19 1 0 -0.485830 -0.898854 1.921342 20 1 0 -0.986008 -0.261747 -0.431957 21 1 0 0.249620 0.999566 -0.369860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536421 0.000000 3 C 2.395054 1.537768 0.000000 4 C 2.481468 2.456815 1.552972 0.000000 5 C 1.548398 2.437408 2.487114 1.574756 0.000000 6 C 2.568935 3.805721 3.743484 2.655148 1.533336 7 H 2.856588 4.044487 3.823036 2.951740 2.191095 8 H 3.531290 4.606392 4.318485 2.953678 2.197856 9 H 2.802221 4.242977 4.521932 3.584104 2.172386 10 H 2.144643 2.854439 3.119289 2.173283 1.100095 11 C 3.655014 3.777966 2.560777 1.534176 2.650636 12 H 4.449748 4.233269 2.786481 2.172731 3.580920 13 H 4.250962 4.598671 3.527249 2.199514 2.957228 14 H 3.657912 3.953565 2.845249 2.191211 2.936745 15 H 3.197946 2.961478 2.160133 1.099563 2.177501 16 H 2.769517 2.160887 1.099760 2.181950 3.027799 17 H 3.383288 2.216761 1.096179 2.219969 3.402857 18 H 2.215830 1.096045 2.214503 3.433040 3.423916 19 H 2.170609 1.098767 2.176256 2.843715 2.794716 20 H 1.096284 2.217242 3.389451 3.426054 2.215734 21 H 1.100019 2.163514 2.745238 2.957191 2.181095 6 7 8 9 10 6 C 0.000000 7 H 1.095916 0.000000 8 H 1.096320 1.771093 0.000000 9 H 1.096748 1.764722 1.765271 0.000000 10 H 2.126223 3.061207 2.488227 2.454791 0.000000 11 C 2.978534 2.888335 2.966034 4.068393 3.375943 12 H 4.069026 3.953302 4.011188 5.154871 4.216736 13 H 2.897945 2.943003 2.485587 3.965635 3.487520 14 H 2.953971 2.464417 3.136430 3.995340 3.879355 15 H 3.308476 3.827252 3.358445 4.164827 2.239452 16 H 3.967692 3.733361 4.606722 4.772255 3.887598 17 H 4.713206 4.841100 5.161211 5.521244 3.835389 18 H 4.657947 4.739007 5.545322 5.010582 3.892590 19 H 4.284241 4.749564 4.965219 4.640608 2.783397 20 H 3.008763 3.452476 3.968841 2.837862 2.389650 21 H 2.680349 2.537455 3.735645 2.907546 3.034902 11 12 13 14 15 11 C 0.000000 12 H 1.096795 0.000000 13 H 1.096062 1.765452 0.000000 14 H 1.096294 1.764675 1.771419 0.000000 15 H 2.126827 2.461661 2.484383 3.061375 0.000000 16 H 2.615086 2.783263 3.684588 2.488117 3.021212 17 H 3.063550 2.908535 4.010176 3.523829 2.375634 18 H 4.599661 4.963736 5.507744 4.607889 3.989322 19 H 4.324485 4.720411 5.028777 4.718984 2.949731 20 H 4.652622 5.485061 5.129023 4.678869 3.971755 21 H 3.758368 4.568981 4.412285 3.433240 3.889406 16 17 18 19 20 16 H 0.000000 17 H 1.763252 0.000000 18 H 2.451680 2.703695 0.000000 19 H 3.062402 2.483062 1.770058 0.000000 20 H 3.823522 4.286418 2.693973 2.488795 0.000000 21 H 2.669844 3.807070 2.472822 3.065044 1.766789 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.926310 -1.238772 -0.274306 2 6 0 -1.951969 -0.132244 0.015881 3 6 0 -1.111957 1.145620 -0.145893 4 6 0 0.275332 0.803505 0.462471 5 6 0 0.361158 -0.768826 0.446189 6 6 0 1.633692 -1.398962 -0.132347 7 1 0 1.779125 -1.129918 -1.184724 8 1 0 2.533801 -1.099515 0.417247 9 1 0 1.572302 -2.492878 -0.082994 10 1 0 0.288160 -1.112130 1.488793 11 6 0 1.412164 1.569845 -0.226029 12 1 0 1.233335 2.650195 -0.164208 13 1 0 2.387111 1.375065 0.235375 14 1 0 1.487793 1.314970 -1.289598 15 1 0 0.271093 1.127123 1.513324 16 1 0 -0.998802 1.364077 -1.217782 17 1 0 -1.568332 2.030902 0.311936 18 1 0 -2.828294 -0.162959 -0.641711 19 1 0 -2.311763 -0.220248 1.050335 20 1 0 -1.250890 -2.235505 0.046648 21 1 0 -0.747299 -1.290170 -1.358444 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2205471 2.6605196 1.6447696 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.8232586000 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.44D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000284 -0.001224 -0.002067 Ang= -0.28 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183583019 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000800102 0.001119095 0.001291571 2 6 0.000995324 -0.001223421 -0.000979142 3 6 -0.001403839 0.001340773 -0.000514167 4 6 0.002663994 -0.001615029 0.002934765 5 6 -0.003108811 -0.001375026 -0.002680515 6 6 0.000506081 0.000643527 0.000386797 7 1 0.000455224 0.000326570 0.000046427 8 1 0.000110602 0.000002320 0.000595057 9 1 -0.000300124 -0.000056635 0.000222584 10 1 0.000776393 0.000284915 0.000993795 11 6 -0.000271233 0.000625551 -0.000664897 12 1 -0.000268745 -0.000058413 0.000288827 13 1 -0.000553146 -0.000071785 -0.000224944 14 1 0.000004604 0.000315643 -0.000361530 15 1 -0.000782079 0.000328544 -0.000840204 16 1 0.000279365 -0.000100840 0.000023405 17 1 0.000077908 -0.000333920 -0.000255493 18 1 0.000218368 -0.000118246 -0.000148350 19 1 -0.000327323 0.000180147 0.000376711 20 1 0.000231742 -0.000233377 -0.000124431 21 1 -0.000104409 0.000019606 -0.000366264 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108811 RMS 0.000937782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846252 RMS 0.000339077 Search for a local minimum. Step number 2 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.58D-03 DEPred=-3.70D-03 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5422D-01 Trust test= 9.70D-01 RLast= 1.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.00314 0.00328 0.00499 0.01927 Eigenvalues --- 0.02125 0.03393 0.03922 0.04002 0.04253 Eigenvalues --- 0.04363 0.05109 0.05159 0.05272 0.05284 Eigenvalues --- 0.05512 0.05531 0.05546 0.05712 0.05941 Eigenvalues --- 0.06256 0.06712 0.06976 0.07134 0.09089 Eigenvalues --- 0.10319 0.12711 0.15272 0.15960 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16128 0.18254 Eigenvalues --- 0.20112 0.25698 0.25964 0.28006 0.28299 Eigenvalues --- 0.28840 0.29025 0.29113 0.31226 0.31669 Eigenvalues --- 0.31925 0.31951 0.31969 0.31971 0.31989 Eigenvalues --- 0.32019 0.32137 0.32149 0.32174 0.32194 Eigenvalues --- 0.32240 0.32968 RFO step: Lambda=-1.87883114D-04 EMin= 2.69710268D-03 Quartic linear search produced a step of -0.00673. Iteration 1 RMS(Cart)= 0.01145384 RMS(Int)= 0.00005213 Iteration 2 RMS(Cart)= 0.00007378 RMS(Int)= 0.00001555 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90341 -0.00053 -0.00005 -0.00294 -0.00300 2.90042 R2 2.92605 -0.00060 -0.00011 -0.00137 -0.00148 2.92457 R3 2.07168 -0.00010 0.00025 -0.00158 -0.00133 2.07035 R4 2.07873 0.00012 0.00020 -0.00066 -0.00045 2.07828 R5 2.90596 -0.00057 -0.00006 -0.00272 -0.00279 2.90317 R6 2.07123 -0.00026 0.00026 -0.00209 -0.00183 2.06940 R7 2.07637 0.00012 0.00022 -0.00074 -0.00052 2.07585 R8 2.93469 -0.00026 -0.00014 0.00050 0.00036 2.93506 R9 2.07825 0.00001 0.00020 -0.00101 -0.00081 2.07744 R10 2.07148 -0.00013 0.00025 -0.00169 -0.00143 2.07005 R11 2.97586 0.00036 -0.00032 0.00459 0.00427 2.98013 R12 2.89917 -0.00059 -0.00000 -0.00202 -0.00202 2.89715 R13 2.07787 -0.00068 0.00025 -0.00336 -0.00311 2.07476 R14 2.89758 -0.00075 -0.00000 -0.00254 -0.00255 2.89504 R15 2.07888 -0.00057 0.00024 -0.00302 -0.00277 2.07610 R16 2.07098 0.00048 0.00022 0.00036 0.00058 2.07157 R17 2.07174 -0.00008 0.00022 -0.00137 -0.00114 2.07060 R18 2.07255 0.00008 0.00022 -0.00089 -0.00067 2.07188 R19 2.07264 0.00009 0.00022 -0.00087 -0.00064 2.07200 R20 2.07126 -0.00005 0.00023 -0.00129 -0.00107 2.07019 R21 2.07170 0.00043 0.00022 0.00023 0.00045 2.07215 A1 1.82203 -0.00018 -0.00009 -0.00074 -0.00082 1.82121 A2 1.98434 0.00025 -0.00011 0.00083 0.00071 1.98505 A3 1.90544 0.00016 0.00000 0.00460 0.00459 1.91003 A4 1.96697 -0.00025 0.00003 -0.00424 -0.00421 1.96276 A5 1.91502 0.00011 0.00003 0.00090 0.00094 1.91596 A6 1.86945 -0.00007 0.00013 -0.00101 -0.00088 1.86857 A7 1.78641 0.00023 -0.00006 0.00076 0.00069 1.78710 A8 1.98257 -0.00023 -0.00008 -0.00213 -0.00221 1.98037 A9 1.91636 0.00022 0.00004 0.00411 0.00413 1.92050 A10 1.97895 -0.00025 -0.00005 -0.00279 -0.00284 1.97611 A11 1.92247 0.00013 -0.00000 0.00317 0.00317 1.92564 A12 1.87632 -0.00007 0.00015 -0.00255 -0.00239 1.87393 A13 1.83765 -0.00013 -0.00008 0.00069 0.00062 1.83828 A14 1.90055 0.00012 -0.00003 0.00366 0.00363 1.90417 A15 1.98204 0.00022 -0.00011 0.00059 0.00048 1.98252 A16 1.91098 0.00002 0.00006 -0.00084 -0.00078 1.91020 A17 1.96732 -0.00025 0.00002 -0.00415 -0.00413 1.96319 A18 1.86449 0.00002 0.00013 0.00024 0.00036 1.86485 A19 1.83858 -0.00022 0.00004 -0.00172 -0.00169 1.83689 A20 1.95638 0.00047 -0.00007 0.00011 -0.00002 1.95636 A21 1.88190 0.00010 -0.00002 0.00700 0.00695 1.88885 A22 2.04173 -0.00072 -0.00005 -0.01064 -0.01069 2.03104 A23 1.87964 -0.00012 0.00001 -0.00381 -0.00377 1.87587 A24 1.85953 0.00052 0.00007 0.01012 0.01016 1.86969 A25 1.83644 0.00002 0.00003 -0.00123 -0.00122 1.83522 A26 1.97117 0.00036 -0.00010 0.00010 -0.00008 1.97109 A27 1.86618 0.00008 -0.00000 0.00780 0.00777 1.87395 A28 2.04818 -0.00085 -0.00004 -0.01134 -0.01139 2.03679 A29 1.87357 -0.00021 0.00004 -0.00471 -0.00464 1.86893 A30 1.85919 0.00062 0.00008 0.01072 0.01076 1.86995 A31 1.95149 0.00017 0.00000 0.00097 0.00097 1.95246 A32 1.96058 -0.00072 -0.00012 -0.00472 -0.00484 1.95573 A33 1.92459 -0.00033 0.00004 -0.00130 -0.00126 1.92333 A34 1.88114 0.00013 0.00008 -0.00128 -0.00121 1.87993 A35 1.87078 0.00026 -0.00000 0.00326 0.00326 1.87403 A36 1.87112 0.00056 0.00000 0.00354 0.00354 1.87467 A37 1.92400 -0.00037 0.00004 -0.00177 -0.00173 1.92227 A38 1.96215 -0.00068 -0.00010 -0.00435 -0.00445 1.95769 A39 1.95020 0.00020 -0.00000 0.00113 0.00112 1.95132 A40 1.87166 0.00057 -0.00001 0.00385 0.00383 1.87549 A41 1.87018 0.00022 0.00002 0.00251 0.00253 1.87272 A42 1.88149 0.00012 0.00006 -0.00093 -0.00087 1.88062 D1 0.72112 0.00038 0.00014 0.00443 0.00458 0.72570 D2 2.86121 0.00011 0.00000 0.00039 0.00039 2.86161 D3 -1.32053 0.00001 0.00016 -0.00136 -0.00120 -1.32173 D4 2.87154 0.00009 0.00005 -0.00086 -0.00080 2.87074 D5 -1.27155 -0.00019 -0.00009 -0.00490 -0.00499 -1.27654 D6 0.82990 -0.00028 0.00007 -0.00665 -0.00658 0.82331 D7 -1.32555 0.00027 0.00015 0.00161 0.00177 -1.32378 D8 0.81455 -0.00000 0.00001 -0.00242 -0.00242 0.81213 D9 2.91599 -0.00009 0.00017 -0.00418 -0.00401 2.91198 D10 -0.49445 -0.00016 -0.00010 -0.00650 -0.00661 -0.50105 D11 -2.74964 0.00066 -0.00001 0.00902 0.00902 -2.74062 D12 1.49419 -0.00035 -0.00004 -0.00901 -0.00905 1.48514 D13 -2.65610 -0.00020 0.00008 -0.00452 -0.00445 -2.66056 D14 1.37189 0.00062 0.00017 0.01099 0.01117 1.38307 D15 -0.66746 -0.00039 0.00014 -0.00704 -0.00690 -0.67437 D16 1.54560 -0.00002 -0.00013 -0.00112 -0.00127 1.54433 D17 -0.70959 0.00080 -0.00004 0.01439 0.01436 -0.69523 D18 -2.74895 -0.00021 -0.00008 -0.00364 -0.00371 -2.75266 D19 -0.67195 -0.00035 -0.00015 -0.00000 -0.00015 -0.67210 D20 1.37590 -0.00034 -0.00013 0.00116 0.00103 1.37693 D21 -2.83234 -0.00008 -0.00006 0.00435 0.00429 -2.82805 D22 -2.81450 -0.00009 0.00001 0.00359 0.00360 -2.81090 D23 -0.76665 -0.00008 0.00003 0.00475 0.00478 -0.76187 D24 1.30829 0.00018 0.00010 0.00794 0.00804 1.31633 D25 1.36531 0.00008 -0.00014 0.00647 0.00634 1.37164 D26 -2.87003 0.00009 -0.00012 0.00764 0.00752 -2.86251 D27 -0.79509 0.00035 -0.00005 0.01083 0.01078 -0.78431 D28 0.36598 0.00009 0.00010 -0.00480 -0.00469 0.36128 D29 2.60442 -0.00067 0.00003 -0.01949 -0.01947 2.58494 D30 -1.63750 0.00030 0.00007 -0.00276 -0.00270 -1.64019 D31 -1.67479 0.00001 0.00015 -0.00904 -0.00888 -1.68366 D32 0.56365 -0.00075 0.00008 -0.02373 -0.02366 0.53999 D33 2.60493 0.00022 0.00012 -0.00700 -0.00688 2.59805 D34 2.53568 0.00013 -0.00007 -0.00614 -0.00620 2.52948 D35 -1.50907 -0.00063 -0.00014 -0.02084 -0.02099 -1.53005 D36 0.53221 0.00033 -0.00010 -0.00411 -0.00421 0.52800 D37 0.07858 0.00005 0.00001 0.00688 0.00688 0.08546 D38 2.28729 -0.00005 -0.00013 -0.00223 -0.00234 2.28494 D39 -1.90489 0.00004 -0.00002 0.00064 0.00065 -1.90425 D40 -2.10768 0.00011 0.00009 0.01554 0.01561 -2.09208 D41 0.10102 0.00001 -0.00005 0.00643 0.00639 0.10741 D42 2.19203 0.00010 0.00006 0.00930 0.00938 2.20141 D43 2.08362 0.00000 0.00001 0.01232 0.01231 2.09592 D44 -1.99086 -0.00010 -0.00012 0.00322 0.00309 -1.98777 D45 0.10014 -0.00001 -0.00002 0.00609 0.00608 0.10622 D46 0.99872 0.00045 0.00002 0.01378 0.01380 1.01252 D47 3.08597 0.00048 -0.00003 0.01458 0.01455 3.10052 D48 -1.07890 0.00029 -0.00003 0.01107 0.01104 -1.06785 D49 3.12471 -0.00002 -0.00001 0.00307 0.00308 3.12779 D50 -1.07123 0.00000 -0.00007 0.00387 0.00383 -1.06740 D51 1.04709 -0.00019 -0.00006 0.00036 0.00033 1.04742 D52 -1.05593 -0.00025 0.00003 -0.00097 -0.00096 -1.05690 D53 1.03132 -0.00022 -0.00002 -0.00017 -0.00022 1.03110 D54 -3.13355 -0.00041 -0.00002 -0.00368 -0.00372 -3.13727 D55 1.07493 -0.00020 -0.00002 -0.00598 -0.00600 1.06892 D56 -3.09060 -0.00042 0.00000 -0.01033 -0.01033 -3.10093 D57 -1.00466 -0.00042 -0.00004 -0.00984 -0.00988 -1.01454 D58 -1.06618 0.00015 0.00006 0.00513 0.00516 -1.06103 D59 1.05148 -0.00007 0.00008 0.00078 0.00083 1.05230 D60 3.13742 -0.00006 0.00003 0.00127 0.00127 3.13869 D61 3.11842 0.00049 -0.00003 0.01029 0.01029 3.12870 D62 -1.04711 0.00027 -0.00001 0.00594 0.00596 -1.04115 D63 1.03883 0.00027 -0.00005 0.00643 0.00641 1.04524 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.042479 0.001800 NO RMS Displacement 0.011472 0.001200 NO Predicted change in Energy=-9.471416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010583 0.000665 0.002550 2 6 0 -0.006851 0.013936 1.537323 3 6 0 1.494260 -0.006554 1.863580 4 6 0 2.129625 -0.958357 0.813484 5 6 0 1.094454 -1.014994 -0.374872 6 6 0 1.652062 -0.794154 -1.784585 7 1 0 2.115491 0.193661 -1.890248 8 1 0 2.403602 -1.545291 -2.052115 9 1 0 0.845934 -0.858482 -2.524921 10 1 0 0.639880 -2.015048 -0.359484 11 6 0 3.560499 -0.544106 0.450972 12 1 0 4.187329 -0.525110 1.350382 13 1 0 4.024545 -1.238015 -0.258441 14 1 0 3.594479 0.458668 0.008620 15 1 0 2.185120 -1.963935 1.250691 16 1 0 1.904070 1.005474 1.735565 17 1 0 1.715133 -0.310723 2.892484 18 1 0 -0.530470 0.874272 1.967253 19 1 0 -0.493594 -0.892287 1.922719 20 1 0 -0.982054 -0.256406 -0.433861 21 1 0 0.257703 0.999018 -0.372720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534836 0.000000 3 C 2.393332 1.536293 0.000000 4 C 2.481497 2.456385 1.553165 0.000000 5 C 1.547617 2.434761 2.487462 1.577015 0.000000 6 C 2.567095 3.800010 3.735548 2.646694 1.531988 7 H 2.853089 4.035453 3.810150 2.938964 2.190828 8 H 3.527026 4.596253 4.304333 2.937892 2.192767 9 H 2.803544 4.241483 4.517195 3.578097 2.170016 10 H 2.148784 2.851827 3.115450 2.170666 1.098627 11 C 3.640121 3.770617 2.560033 1.533108 2.642940 12 H 4.440220 4.232808 2.790142 2.170278 3.575243 13 H 4.229031 4.587408 3.524460 2.194984 2.940872 14 H 3.634044 3.937550 2.840463 2.191247 2.927264 15 H 3.199785 2.966289 2.164315 1.097915 2.175430 16 H 2.771079 2.161959 1.099333 2.181225 3.031784 17 H 3.380352 2.215196 1.095421 2.216636 3.399537 18 H 2.212132 1.095077 2.210459 3.430133 3.419832 19 H 2.172030 1.098494 2.177058 2.848868 2.795690 20 H 1.095580 2.215778 3.387151 3.425076 2.211520 21 H 1.099779 2.165327 2.746140 2.956769 2.180918 6 7 8 9 10 6 C 0.000000 7 H 1.096225 0.000000 8 H 1.095715 1.770075 0.000000 9 H 1.096394 1.766802 1.766800 0.000000 10 H 2.132136 3.065789 2.489254 2.463579 0.000000 11 C 2.949977 2.848449 2.933637 4.040252 3.369054 12 H 4.040789 3.912905 3.974850 5.127770 4.210457 13 H 2.855661 2.890844 2.437035 3.922314 3.474183 14 H 2.925428 2.421433 3.111377 3.963359 3.870972 15 H 3.296276 3.811243 3.336394 4.155802 2.232273 16 H 3.961518 3.721594 4.593741 4.769248 3.887282 17 H 4.702409 4.825890 5.142684 5.513966 3.825727 18 H 4.650094 4.727013 5.533387 5.007649 3.889935 19 H 4.284574 4.746086 4.961801 4.645103 2.784566 20 H 3.008686 3.452304 3.967699 2.841930 2.393538 21 H 2.674522 2.530388 3.728104 2.903151 3.038228 11 12 13 14 15 11 C 0.000000 12 H 1.096455 0.000000 13 H 1.095498 1.767213 0.000000 14 H 1.096533 1.766243 1.770596 0.000000 15 H 2.132401 2.467589 2.487554 3.065622 0.000000 16 H 2.606748 2.775667 3.675013 2.477664 3.021834 17 H 3.069336 2.921608 4.015169 3.527120 2.376863 18 H 4.587692 4.959478 5.492142 4.585212 3.992906 19 H 4.327001 4.730056 5.028974 4.711815 2.962357 20 H 4.636861 5.475238 5.104935 4.653146 3.972953 21 H 3.737399 4.553460 4.382519 3.401686 3.889664 16 17 18 19 20 16 H 0.000000 17 H 1.762536 0.000000 18 H 2.449056 2.702405 0.000000 19 H 3.063546 2.481357 1.767504 0.000000 20 H 3.824717 4.282795 2.692157 2.489259 0.000000 21 H 2.674964 3.808028 2.472297 3.067658 1.765453 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922478 -1.237532 -0.279282 2 6 0 -1.950494 -0.135785 0.012364 3 6 0 -1.114859 1.144098 -0.141940 4 6 0 0.272365 0.804732 0.468602 5 6 0 0.358796 -0.769824 0.451952 6 6 0 1.636178 -1.382954 -0.130589 7 1 0 1.781174 -1.103431 -1.180615 8 1 0 2.530088 -1.074579 0.422962 9 1 0 1.584711 -2.477279 -0.087211 10 1 0 0.283502 -1.108193 1.494458 11 6 0 1.410121 1.556606 -0.231837 12 1 0 1.241290 2.638288 -0.171215 13 1 0 2.384469 1.349977 0.224307 14 1 0 1.476638 1.296055 -1.294886 15 1 0 0.272517 1.123917 1.519097 16 1 0 -0.998481 1.371005 -1.211286 17 1 0 -1.572376 2.024890 0.321558 18 1 0 -2.821438 -0.165402 -0.650789 19 1 0 -2.319625 -0.228676 1.042802 20 1 0 -1.244209 -2.235836 0.037219 21 1 0 -0.736034 -1.286781 -1.362022 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2462755 2.6591384 1.6532039 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.2264939843 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.41D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000172 0.000364 -0.000782 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183665578 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000319418 -0.000381229 0.000521351 2 6 0.000574383 -0.000138184 -0.000507061 3 6 -0.000413592 -0.000072765 -0.000235726 4 6 0.000890086 0.000343990 0.000644795 5 6 -0.000633288 0.000670484 -0.001040248 6 6 -0.000224020 -0.000173033 -0.000002813 7 1 -0.000057341 0.000075404 0.000081039 8 1 0.000149108 -0.000240474 -0.000114446 9 1 -0.000147720 0.000006480 -0.000310125 10 1 -0.000155110 -0.000072167 0.000065751 11 6 -0.000033956 -0.000089259 0.000216647 12 1 0.000264620 0.000054858 0.000203966 13 1 0.000145420 -0.000174012 -0.000101492 14 1 -0.000097888 0.000123326 0.000032865 15 1 0.000069709 -0.000122887 0.000063542 16 1 0.000079512 0.000106511 -0.000022519 17 1 -0.000003451 -0.000168741 0.000415756 18 1 -0.000227885 0.000419932 0.000210185 19 1 -0.000140868 -0.000160682 0.000097111 20 1 -0.000441561 -0.000107689 -0.000154831 21 1 0.000084425 0.000100140 -0.000063747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040248 RMS 0.000309579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001593808 RMS 0.000202508 Search for a local minimum. Step number 3 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.26D-05 DEPred=-9.47D-05 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 8.4853D-01 2.1644D-01 Trust test= 8.72D-01 RLast= 7.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00259 0.00315 0.00328 0.00493 0.01941 Eigenvalues --- 0.02182 0.03456 0.03966 0.04064 0.04274 Eigenvalues --- 0.04649 0.05093 0.05133 0.05251 0.05306 Eigenvalues --- 0.05383 0.05538 0.05576 0.05712 0.05922 Eigenvalues --- 0.06245 0.06718 0.06933 0.07125 0.09064 Eigenvalues --- 0.10299 0.12616 0.15553 0.15923 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16403 0.18155 Eigenvalues --- 0.20069 0.25395 0.25997 0.27967 0.28191 Eigenvalues --- 0.28843 0.29083 0.29844 0.31566 0.31672 Eigenvalues --- 0.31947 0.31965 0.31971 0.31988 0.32014 Eigenvalues --- 0.32108 0.32138 0.32170 0.32194 0.32238 Eigenvalues --- 0.32710 0.34270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.62012123D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30385 -0.30385 Iteration 1 RMS(Cart)= 0.00701747 RMS(Int)= 0.00001748 Iteration 2 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90042 -0.00017 -0.00091 0.00008 -0.00083 2.89958 R2 2.92457 -0.00015 -0.00045 -0.00058 -0.00102 2.92355 R3 2.07035 0.00048 -0.00040 0.00160 0.00119 2.07154 R4 2.07828 0.00013 -0.00014 0.00048 0.00034 2.07862 R5 2.90317 -0.00016 -0.00085 0.00031 -0.00054 2.90264 R6 2.06940 0.00052 -0.00056 0.00181 0.00125 2.07065 R7 2.07585 0.00023 -0.00016 0.00076 0.00060 2.07645 R8 2.93506 0.00007 0.00011 0.00041 0.00051 2.93557 R9 2.07744 0.00013 -0.00025 0.00053 0.00029 2.07772 R10 2.07005 0.00044 -0.00044 0.00150 0.00107 2.07111 R11 2.98013 0.00159 0.00130 0.00404 0.00534 2.98547 R12 2.89715 0.00015 -0.00061 0.00083 0.00022 2.89737 R13 2.07476 0.00014 -0.00095 0.00099 0.00005 2.07481 R14 2.89504 0.00017 -0.00077 0.00098 0.00021 2.89524 R15 2.07610 0.00013 -0.00084 0.00090 0.00006 2.07616 R16 2.07157 0.00004 0.00018 0.00002 0.00020 2.07177 R17 2.07060 0.00029 -0.00035 0.00105 0.00070 2.07130 R18 2.07188 0.00032 -0.00020 0.00102 0.00082 2.07270 R19 2.07200 0.00032 -0.00019 0.00102 0.00083 2.07283 R20 2.07019 0.00024 -0.00032 0.00088 0.00055 2.07074 R21 2.07215 0.00010 0.00014 0.00021 0.00035 2.07249 A1 1.82121 0.00020 -0.00025 0.00054 0.00028 1.82149 A2 1.98505 -0.00011 0.00022 -0.00069 -0.00047 1.98458 A3 1.91003 -0.00001 0.00140 -0.00050 0.00090 1.91093 A4 1.96276 -0.00002 -0.00128 0.00095 -0.00033 1.96243 A5 1.91596 -0.00011 0.00029 -0.00069 -0.00040 1.91556 A6 1.86857 0.00005 -0.00027 0.00031 0.00004 1.86861 A7 1.78710 0.00028 0.00021 0.00182 0.00202 1.78912 A8 1.98037 -0.00004 -0.00067 0.00027 -0.00040 1.97997 A9 1.92050 -0.00012 0.00126 -0.00128 -0.00003 1.92047 A10 1.97611 -0.00011 -0.00086 -0.00005 -0.00092 1.97519 A11 1.92564 -0.00005 0.00096 -0.00074 0.00023 1.92587 A12 1.87393 0.00004 -0.00073 -0.00006 -0.00079 1.87315 A13 1.83828 0.00013 0.00019 0.00153 0.00171 1.83998 A14 1.90417 0.00001 0.00110 -0.00094 0.00017 1.90434 A15 1.98252 -0.00011 0.00015 -0.00085 -0.00070 1.98182 A16 1.91020 -0.00010 -0.00024 -0.00063 -0.00087 1.90933 A17 1.96319 0.00003 -0.00126 0.00085 -0.00040 1.96279 A18 1.86485 0.00004 0.00011 -0.00004 0.00007 1.86492 A19 1.83689 -0.00024 -0.00051 -0.00009 -0.00062 1.83626 A20 1.95636 -0.00006 -0.00001 -0.00020 -0.00022 1.95614 A21 1.88885 0.00006 0.00211 -0.00226 -0.00015 1.88870 A22 2.03104 0.00043 -0.00325 0.00510 0.00186 2.03289 A23 1.87587 -0.00006 -0.00115 -0.00008 -0.00121 1.87466 A24 1.86969 -0.00013 0.00309 -0.00289 0.00019 1.86988 A25 1.83522 -0.00022 -0.00037 -0.00040 -0.00078 1.83444 A26 1.97109 0.00003 -0.00002 0.00139 0.00135 1.97244 A27 1.87395 0.00000 0.00236 -0.00359 -0.00124 1.87271 A28 2.03679 0.00037 -0.00346 0.00548 0.00202 2.03881 A29 1.86893 -0.00007 -0.00141 -0.00030 -0.00170 1.86723 A30 1.86995 -0.00014 0.00327 -0.00331 -0.00005 1.86989 A31 1.95246 -0.00019 0.00030 -0.00128 -0.00098 1.95147 A32 1.95573 0.00003 -0.00147 0.00112 -0.00036 1.95538 A33 1.92333 0.00020 -0.00038 0.00133 0.00094 1.92428 A34 1.87993 0.00009 -0.00037 0.00074 0.00037 1.88031 A35 1.87403 -0.00003 0.00099 -0.00094 0.00005 1.87409 A36 1.87467 -0.00010 0.00108 -0.00107 0.00001 1.87467 A37 1.92227 0.00017 -0.00053 0.00120 0.00067 1.92295 A38 1.95769 0.00005 -0.00135 0.00124 -0.00012 1.95758 A39 1.95132 -0.00019 0.00034 -0.00137 -0.00103 1.95030 A40 1.87549 -0.00009 0.00116 -0.00099 0.00017 1.87566 A41 1.87272 -0.00002 0.00077 -0.00089 -0.00012 1.87260 A42 1.88062 0.00009 -0.00026 0.00072 0.00046 1.88108 D1 0.72570 -0.00003 0.00139 -0.00211 -0.00071 0.72499 D2 2.86161 -0.00000 0.00012 -0.00084 -0.00072 2.86089 D3 -1.32173 -0.00006 -0.00036 -0.00165 -0.00202 -1.32374 D4 2.87074 0.00002 -0.00024 -0.00096 -0.00120 2.86954 D5 -1.27654 0.00004 -0.00152 0.00031 -0.00121 -1.27774 D6 0.82331 -0.00001 -0.00200 -0.00050 -0.00251 0.82081 D7 -1.32378 -0.00000 0.00054 -0.00136 -0.00082 -1.32460 D8 0.81213 0.00002 -0.00073 -0.00010 -0.00083 0.81130 D9 2.91198 -0.00003 -0.00122 -0.00091 -0.00213 2.90985 D10 -0.50105 0.00014 -0.00201 -0.00250 -0.00451 -0.50556 D11 -2.74062 -0.00019 0.00274 -0.01017 -0.00743 -2.74804 D12 1.48514 -0.00004 -0.00275 -0.00459 -0.00734 1.47780 D13 -2.66056 0.00015 -0.00135 -0.00257 -0.00392 -2.66448 D14 1.38307 -0.00018 0.00339 -0.01024 -0.00684 1.37623 D15 -0.67437 -0.00003 -0.00210 -0.00466 -0.00675 -0.68112 D16 1.54433 0.00018 -0.00038 -0.00311 -0.00350 1.54083 D17 -0.69523 -0.00015 0.00436 -0.01078 -0.00642 -0.70165 D18 -2.75266 0.00000 -0.00113 -0.00520 -0.00633 -2.75899 D19 -0.67210 0.00009 -0.00005 0.00638 0.00635 -0.66576 D20 1.37693 0.00005 0.00031 0.00601 0.00633 1.38325 D21 -2.82805 0.00004 0.00130 0.00477 0.00608 -2.82198 D22 -2.81090 0.00002 0.00109 0.00491 0.00601 -2.80489 D23 -0.76187 -0.00002 0.00145 0.00454 0.00599 -0.75588 D24 1.31633 -0.00003 0.00244 0.00329 0.00574 1.32208 D25 1.37164 0.00008 0.00193 0.00555 0.00748 1.37913 D26 -2.86251 0.00004 0.00228 0.00518 0.00746 -2.85505 D27 -0.78431 0.00003 0.00328 0.00394 0.00721 -0.77709 D28 0.36128 -0.00014 -0.00143 -0.00820 -0.00963 0.35166 D29 2.58494 0.00018 -0.00592 -0.00196 -0.00788 2.57707 D30 -1.64019 0.00002 -0.00082 -0.00705 -0.00787 -1.64806 D31 -1.68366 -0.00018 -0.00270 -0.00762 -0.01031 -1.69398 D32 0.53999 0.00015 -0.00719 -0.00138 -0.00856 0.53143 D33 2.59805 -0.00001 -0.00209 -0.00647 -0.00856 2.58949 D34 2.52948 -0.00018 -0.00189 -0.00769 -0.00957 2.51990 D35 -1.53005 0.00014 -0.00638 -0.00144 -0.00782 -1.53787 D36 0.52800 -0.00002 -0.00128 -0.00654 -0.00782 0.52018 D37 0.08546 -0.00001 0.00209 0.00653 0.00862 0.09408 D38 2.28494 0.00011 -0.00071 0.01189 0.01118 2.29612 D39 -1.90425 0.00012 0.00020 0.01091 0.01112 -1.89313 D40 -2.09208 -0.00002 0.00474 0.00341 0.00815 -2.08393 D41 0.10741 0.00009 0.00194 0.00876 0.01070 0.11811 D42 2.20141 0.00011 0.00285 0.00779 0.01065 2.21205 D43 2.09592 -0.00008 0.00374 0.00388 0.00761 2.10353 D44 -1.98777 0.00003 0.00094 0.00923 0.01017 -1.97761 D45 0.10622 0.00005 0.00185 0.00826 0.01011 0.11633 D46 1.01252 -0.00003 0.00419 -0.00521 -0.00101 1.01151 D47 3.10052 0.00001 0.00442 -0.00485 -0.00042 3.10010 D48 -1.06785 0.00002 0.00336 -0.00401 -0.00065 -1.06850 D49 3.12779 -0.00008 0.00094 -0.00154 -0.00060 3.12719 D50 -1.06740 -0.00005 0.00116 -0.00117 -0.00001 -1.06741 D51 1.04742 -0.00004 0.00010 -0.00034 -0.00024 1.04718 D52 -1.05690 0.00002 -0.00029 -0.00052 -0.00082 -1.05772 D53 1.03110 0.00005 -0.00007 -0.00015 -0.00023 1.03087 D54 -3.13727 0.00006 -0.00113 0.00068 -0.00046 -3.13773 D55 1.06892 0.00002 -0.00182 0.00424 0.00242 1.07134 D56 -3.10093 0.00003 -0.00314 0.00509 0.00195 -3.09898 D57 -1.01454 0.00005 -0.00300 0.00536 0.00236 -1.01218 D58 -1.06103 0.00001 0.00157 -0.00086 0.00069 -1.06034 D59 1.05230 0.00001 0.00025 -0.00002 0.00022 1.05252 D60 3.13869 0.00003 0.00039 0.00025 0.00064 3.13933 D61 3.12870 -0.00004 0.00313 -0.00150 0.00163 3.13033 D62 -1.04115 -0.00004 0.00181 -0.00066 0.00116 -1.03999 D63 1.04524 -0.00002 0.00195 -0.00038 0.00157 1.04681 Item Value Threshold Converged? Maximum Force 0.001594 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.026883 0.001800 NO RMS Displacement 0.007019 0.001200 NO Predicted change in Energy=-1.314000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007514 0.004192 0.001507 2 6 0 -0.006052 0.015118 1.535862 3 6 0 1.493518 -0.012262 1.867320 4 6 0 2.132439 -0.957604 0.813150 5 6 0 1.093988 -1.014417 -0.376088 6 6 0 1.648246 -0.801201 -1.788412 7 1 0 2.115580 0.184451 -1.898093 8 1 0 2.396129 -1.556821 -2.055076 9 1 0 0.839914 -0.864505 -2.527075 10 1 0 0.636480 -2.013066 -0.355216 11 6 0 3.562006 -0.536585 0.452790 12 1 0 4.189096 -0.517946 1.352561 13 1 0 4.028925 -1.226254 -0.259319 14 1 0 3.591277 0.468173 0.014167 15 1 0 2.191286 -1.964779 1.246290 16 1 0 1.906951 0.999588 1.748583 17 1 0 1.709103 -0.324949 2.895392 18 1 0 -0.527027 0.877710 1.966168 19 1 0 -0.498591 -0.889219 1.919223 20 1 0 -0.979877 -0.249409 -0.436528 21 1 0 0.264753 1.002015 -0.372830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534394 0.000000 3 C 2.394708 1.536010 0.000000 4 C 2.482583 2.457976 1.553437 0.000000 5 C 1.547077 2.434252 2.489341 1.579841 0.000000 6 C 2.567880 3.801825 3.743092 2.650855 1.532096 7 H 2.854558 4.040055 3.821517 2.942009 2.190304 8 H 3.527576 4.597423 4.311097 2.941992 2.192891 9 H 2.804727 4.242269 4.523740 3.582791 2.171122 10 H 2.147396 2.846499 3.110852 2.171860 1.098658 11 C 3.638347 3.769411 2.560166 1.533224 2.646975 12 H 4.439540 4.232851 2.790490 2.171198 3.579722 13 H 4.227868 4.587452 3.524863 2.195227 2.944888 14 H 3.628600 3.932124 2.839998 2.190759 2.930329 15 H 3.203288 2.971892 2.164458 1.097941 2.177008 16 H 2.776376 2.161947 1.099484 2.180935 3.038314 17 H 3.380781 2.214888 1.095985 2.217024 3.399458 18 H 2.211972 1.095739 2.210074 3.430830 3.419649 19 H 2.171859 1.098811 2.177211 2.854890 2.796504 20 H 1.096211 2.215543 3.388456 3.427790 2.211290 21 H 1.099958 2.165735 2.748981 2.955488 2.180283 6 7 8 9 10 6 C 0.000000 7 H 1.096331 0.000000 8 H 1.096084 1.770701 0.000000 9 H 1.096828 1.767272 1.767453 0.000000 10 H 2.132214 3.065500 2.488784 2.465268 0.000000 11 C 2.958967 2.852840 2.947804 4.049311 3.375141 12 H 4.049922 3.919131 3.988231 5.136994 4.215801 13 H 2.861193 2.887310 2.449498 3.929805 3.483813 14 H 2.938703 2.432061 3.132212 3.975417 3.876058 15 H 3.295181 3.809471 3.332778 4.156332 2.232617 16 H 3.977449 3.742489 4.608942 4.784837 3.887950 17 H 4.708348 4.837584 5.147489 5.518130 3.816637 18 H 4.652680 4.732494 5.535539 5.009299 3.885764 19 H 4.285231 4.749585 4.961869 4.643465 2.779297 20 H 3.006508 3.450545 3.965657 2.839078 2.393680 21 H 2.677594 2.533850 3.730999 2.907830 3.037960 11 12 13 14 15 11 C 0.000000 12 H 1.096894 0.000000 13 H 1.095791 1.767912 0.000000 14 H 1.096716 1.766668 1.771275 0.000000 15 H 2.132663 2.468980 2.487809 3.065511 0.000000 16 H 2.603481 2.769102 3.672712 2.475390 3.020035 17 H 3.073165 2.927105 4.018224 3.531725 2.375095 18 H 4.583747 4.956430 5.489641 4.575857 3.998399 19 H 4.331654 4.736387 5.035676 4.711558 2.974073 20 H 4.637031 5.476425 5.106243 4.649032 3.978774 21 H 3.731061 4.548376 4.375735 3.391241 3.890366 16 17 18 19 20 16 H 0.000000 17 H 1.763154 0.000000 18 H 2.446722 2.703725 0.000000 19 H 3.063225 2.478956 1.767781 0.000000 20 H 3.829945 4.282291 2.692289 2.488082 0.000000 21 H 2.682763 3.811595 2.472506 3.068056 1.766132 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911327 -1.242757 -0.284775 2 6 0 -1.948465 -0.151320 0.010986 3 6 0 -1.125569 1.137563 -0.133762 4 6 0 0.267879 0.807897 0.468556 5 6 0 0.364804 -0.768863 0.450319 6 6 0 1.648171 -1.375810 -0.125790 7 1 0 1.796853 -1.093963 -1.174789 8 1 0 2.537758 -1.063389 0.433162 9 1 0 1.602227 -2.470885 -0.084166 10 1 0 0.286150 -1.107307 1.492586 11 6 0 1.395656 1.570268 -0.236912 12 1 0 1.218529 2.650963 -0.174461 13 1 0 2.374359 1.370785 0.213759 14 1 0 1.457771 1.311049 -1.300742 15 1 0 0.271167 1.125095 1.519674 16 1 0 -1.014772 1.375911 -1.201367 17 1 0 -1.590755 2.009609 0.339862 18 1 0 -2.818225 -0.184569 -0.654638 19 1 0 -2.319870 -0.253880 1.040027 20 1 0 -1.225719 -2.245601 0.026896 21 1 0 -0.722370 -1.285687 -1.367531 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2367383 2.6596040 1.6510093 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.0767208886 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.43D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.000468 -0.000078 -0.003857 Ang= -0.45 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183682753 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159255 -0.000234482 0.000102598 2 6 0.000022705 0.000007152 -0.000041626 3 6 -0.000041466 0.000042778 -0.000126348 4 6 0.000163061 0.000012791 0.000117716 5 6 -0.000077207 0.000486588 -0.000303947 6 6 -0.000009421 -0.000144011 0.000140364 7 1 -0.000029287 0.000011796 0.000012772 8 1 0.000030767 -0.000059550 -0.000054439 9 1 0.000019046 -0.000003230 -0.000048240 10 1 -0.000084903 -0.000109356 0.000088813 11 6 -0.000139477 -0.000043213 -0.000023006 12 1 0.000039517 0.000017326 -0.000003387 13 1 0.000074732 -0.000031529 -0.000009396 14 1 -0.000021513 0.000036124 0.000015787 15 1 0.000111066 -0.000125224 -0.000033771 16 1 0.000011817 0.000026908 0.000045197 17 1 -0.000062904 -0.000019026 0.000070753 18 1 -0.000056454 0.000088128 0.000057844 19 1 -0.000035150 -0.000028786 -0.000013042 20 1 -0.000094742 0.000013948 -0.000012160 21 1 0.000020557 0.000054866 0.000017518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486588 RMS 0.000103179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156905 RMS 0.000043235 Search for a local minimum. Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.72D-05 DEPred=-1.31D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-02 DXNew= 8.4853D-01 1.4685D-01 Trust test= 1.31D+00 RLast= 4.89D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00151 0.00315 0.00329 0.00503 0.01904 Eigenvalues --- 0.02192 0.03408 0.03930 0.04040 0.04276 Eigenvalues --- 0.04656 0.05096 0.05118 0.05309 0.05327 Eigenvalues --- 0.05446 0.05536 0.05591 0.05718 0.05929 Eigenvalues --- 0.06237 0.06738 0.07020 0.07182 0.09005 Eigenvalues --- 0.10298 0.12605 0.15514 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16186 0.16390 0.18177 Eigenvalues --- 0.20028 0.25287 0.26945 0.28001 0.28335 Eigenvalues --- 0.28832 0.29082 0.30738 0.31470 0.31672 Eigenvalues --- 0.31947 0.31956 0.31968 0.31985 0.32016 Eigenvalues --- 0.32078 0.32137 0.32175 0.32194 0.32238 Eigenvalues --- 0.32724 0.35376 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.37377683D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.72336 -1.65293 -0.07044 Iteration 1 RMS(Cart)= 0.01275411 RMS(Int)= 0.00005473 Iteration 2 RMS(Cart)= 0.00007790 RMS(Int)= 0.00001651 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89958 -0.00004 -0.00165 0.00066 -0.00098 2.89861 R2 2.92355 -0.00007 -0.00186 0.00047 -0.00138 2.92217 R3 2.07154 0.00009 0.00196 -0.00127 0.00069 2.07223 R4 2.07862 0.00005 0.00055 -0.00028 0.00027 2.07889 R5 2.90264 -0.00000 -0.00112 0.00097 -0.00014 2.90250 R6 2.07065 0.00012 0.00203 -0.00120 0.00083 2.07148 R7 2.07645 0.00004 0.00100 -0.00070 0.00030 2.07675 R8 2.93557 0.00010 0.00091 0.00035 0.00124 2.93681 R9 2.07772 0.00002 0.00044 -0.00034 0.00009 2.07782 R10 2.07111 0.00006 0.00174 -0.00123 0.00051 2.07162 R11 2.98547 0.00016 0.00951 -0.00607 0.00342 2.98889 R12 2.89737 -0.00004 0.00024 -0.00057 -0.00034 2.89704 R13 2.07481 0.00011 -0.00014 0.00030 0.00017 2.07497 R14 2.89524 -0.00007 0.00017 -0.00069 -0.00052 2.89473 R15 2.07616 0.00014 -0.00009 0.00044 0.00034 2.07651 R16 2.07177 -0.00000 0.00039 -0.00033 0.00006 2.07182 R17 2.07130 0.00007 0.00112 -0.00066 0.00046 2.07176 R18 2.07270 0.00002 0.00137 -0.00107 0.00030 2.07300 R19 2.07283 0.00002 0.00138 -0.00108 0.00031 2.07314 R20 2.07074 0.00006 0.00088 -0.00054 0.00033 2.07108 R21 2.07249 0.00003 0.00063 -0.00039 0.00024 2.07274 A1 1.82149 0.00009 0.00043 -0.00107 -0.00069 1.82080 A2 1.98458 -0.00005 -0.00077 0.00014 -0.00061 1.98396 A3 1.91093 -0.00003 0.00187 -0.00103 0.00086 1.91179 A4 1.96243 0.00000 -0.00086 0.00090 0.00006 1.96249 A5 1.91556 -0.00002 -0.00062 0.00099 0.00038 1.91594 A6 1.86861 0.00002 0.00001 0.00006 0.00006 1.86868 A7 1.78912 -0.00002 0.00353 -0.00249 0.00101 1.79013 A8 1.97997 0.00003 -0.00084 0.00097 0.00015 1.98012 A9 1.92047 -0.00002 0.00024 -0.00063 -0.00041 1.92006 A10 1.97519 -0.00000 -0.00178 0.00109 -0.00069 1.97451 A11 1.92587 0.00003 0.00061 0.00009 0.00071 1.92658 A12 1.87315 -0.00001 -0.00153 0.00083 -0.00070 1.87245 A13 1.83998 0.00004 0.00299 -0.00057 0.00235 1.84233 A14 1.90434 -0.00001 0.00055 -0.00059 -0.00002 1.90433 A15 1.98182 -0.00005 -0.00118 -0.00008 -0.00125 1.98057 A16 1.90933 0.00000 -0.00155 0.00105 -0.00050 1.90883 A17 1.96279 0.00002 -0.00098 0.00077 -0.00017 1.96262 A18 1.86492 0.00000 0.00014 -0.00054 -0.00041 1.86450 A19 1.83626 -0.00006 -0.00119 0.00039 -0.00087 1.83539 A20 1.95614 0.00005 -0.00038 0.00021 -0.00015 1.95600 A21 1.88870 0.00003 0.00023 0.00178 0.00202 1.89071 A22 2.03289 0.00001 0.00245 -0.00317 -0.00070 2.03219 A23 1.87466 0.00002 -0.00235 0.00163 -0.00070 1.87396 A24 1.86988 -0.00003 0.00104 -0.00043 0.00059 1.87047 A25 1.83444 -0.00002 -0.00144 0.00043 -0.00107 1.83337 A26 1.97244 0.00011 0.00232 0.00050 0.00284 1.97529 A27 1.87271 -0.00004 -0.00160 0.00084 -0.00075 1.87196 A28 2.03881 -0.00004 0.00268 -0.00256 0.00014 2.03895 A29 1.86723 -0.00000 -0.00326 0.00109 -0.00216 1.86507 A30 1.86989 -0.00001 0.00067 -0.00001 0.00064 1.87054 A31 1.95147 -0.00005 -0.00163 0.00088 -0.00075 1.95073 A32 1.95538 0.00004 -0.00096 0.00081 -0.00014 1.95523 A33 1.92428 0.00006 0.00154 -0.00078 0.00076 1.92504 A34 1.88031 0.00001 0.00056 -0.00027 0.00029 1.88059 A35 1.87409 -0.00002 0.00032 -0.00030 0.00002 1.87411 A36 1.87467 -0.00005 0.00026 -0.00043 -0.00016 1.87451 A37 1.92295 0.00004 0.00104 -0.00065 0.00039 1.92333 A38 1.95758 0.00007 -0.00052 0.00088 0.00036 1.95794 A39 1.95030 -0.00006 -0.00169 0.00081 -0.00088 1.94942 A40 1.87566 -0.00005 0.00056 -0.00056 0.00001 1.87567 A41 1.87260 -0.00001 -0.00002 -0.00022 -0.00024 1.87236 A42 1.88108 0.00001 0.00072 -0.00036 0.00036 1.88144 D1 0.72499 0.00000 -0.00090 0.00337 0.00247 0.72746 D2 2.86089 -0.00001 -0.00121 0.00358 0.00238 2.86327 D3 -1.32374 -0.00001 -0.00356 0.00485 0.00130 -1.32245 D4 2.86954 0.00003 -0.00212 0.00383 0.00170 2.87124 D5 -1.27774 0.00003 -0.00243 0.00405 0.00161 -1.27613 D6 0.82081 0.00002 -0.00478 0.00531 0.00053 0.82134 D7 -1.32460 -0.00001 -0.00129 0.00327 0.00198 -1.32261 D8 0.81130 -0.00001 -0.00160 0.00349 0.00189 0.81320 D9 2.90985 -0.00002 -0.00395 0.00475 0.00081 2.91067 D10 -0.50556 0.00000 -0.00824 -0.00365 -0.01189 -0.51745 D11 -2.74804 -0.00001 -0.01216 -0.00103 -0.01320 -2.76124 D12 1.47780 -0.00003 -0.01328 -0.00186 -0.01515 1.46265 D13 -2.66448 0.00001 -0.00708 -0.00364 -0.01071 -2.67519 D14 1.37623 -0.00000 -0.01101 -0.00102 -0.01202 1.36421 D15 -0.68112 -0.00002 -0.01213 -0.00184 -0.01396 -0.69508 D16 1.54083 -0.00000 -0.00612 -0.00496 -0.01108 1.52976 D17 -0.70165 -0.00001 -0.01005 -0.00234 -0.01239 -0.71404 D18 -2.75899 -0.00003 -0.01117 -0.00316 -0.01434 -2.77333 D19 -0.66576 0.00002 0.01092 -0.00264 0.00832 -0.65744 D20 1.38325 0.00004 0.01097 -0.00200 0.00898 1.39223 D21 -2.82198 -0.00000 0.01078 -0.00315 0.00765 -2.81432 D22 -2.80489 0.00000 0.01061 -0.00278 0.00784 -2.79705 D23 -0.75588 0.00002 0.01066 -0.00215 0.00851 -0.74737 D24 1.32208 -0.00002 0.01046 -0.00329 0.00718 1.32925 D25 1.37913 -0.00001 0.01334 -0.00466 0.00870 1.38782 D26 -2.85505 0.00001 0.01339 -0.00402 0.00936 -2.84569 D27 -0.77709 -0.00003 0.01319 -0.00516 0.00803 -0.76906 D28 0.35166 -0.00000 -0.01692 0.00118 -0.01574 0.33592 D29 2.57707 -0.00001 -0.01494 -0.00241 -0.01735 2.55972 D30 -1.64806 -0.00000 -0.01375 -0.00168 -0.01543 -1.66349 D31 -1.69398 -0.00001 -0.01840 0.00165 -0.01674 -1.71072 D32 0.53143 -0.00002 -0.01643 -0.00193 -0.01835 0.51308 D33 2.58949 -0.00001 -0.01524 -0.00121 -0.01643 2.57306 D34 2.51990 -0.00003 -0.01694 0.00115 -0.01579 2.50412 D35 -1.53787 -0.00004 -0.01496 -0.00243 -0.01739 -1.55527 D36 0.52018 -0.00003 -0.01377 -0.00171 -0.01547 0.50471 D37 0.09408 -0.00001 0.01534 0.00148 0.01681 0.11089 D38 2.29612 0.00009 0.01910 0.00069 0.01979 2.31591 D39 -1.89313 0.00004 0.01921 -0.00014 0.01907 -1.87406 D40 -2.08393 -0.00003 0.01514 0.00304 0.01817 -2.06576 D41 0.11811 0.00007 0.01889 0.00225 0.02115 0.13926 D42 2.21205 0.00003 0.01901 0.00142 0.02043 2.23248 D43 2.10353 0.00000 0.01398 0.00442 0.01838 2.12192 D44 -1.97761 0.00010 0.01774 0.00363 0.02137 -1.95624 D45 0.11633 0.00006 0.01785 0.00280 0.02065 0.13697 D46 1.01151 0.00002 -0.00077 0.00059 -0.00016 1.01135 D47 3.10010 0.00002 0.00030 0.00003 0.00035 3.10045 D48 -1.06850 0.00004 -0.00035 0.00077 0.00045 -1.06805 D49 3.12719 -0.00003 -0.00082 -0.00116 -0.00200 3.12519 D50 -1.06741 -0.00002 0.00025 -0.00172 -0.00149 -1.06890 D51 1.04718 -0.00000 -0.00039 -0.00098 -0.00140 1.04578 D52 -1.05772 -0.00003 -0.00148 -0.00143 -0.00291 -1.06063 D53 1.03087 -0.00002 -0.00041 -0.00199 -0.00240 1.02847 D54 -3.13773 -0.00000 -0.00105 -0.00125 -0.00230 -3.14003 D55 1.07134 -0.00000 0.00374 -0.00336 0.00036 1.07171 D56 -3.09898 0.00001 0.00263 -0.00251 0.00010 -3.09888 D57 -1.01218 0.00001 0.00337 -0.00304 0.00031 -1.01187 D58 -1.06034 -0.00003 0.00156 -0.00230 -0.00073 -1.06106 D59 1.05252 -0.00002 0.00044 -0.00145 -0.00099 1.05153 D60 3.13933 -0.00002 0.00118 -0.00198 -0.00078 3.13855 D61 3.13033 0.00001 0.00353 -0.00205 0.00149 3.13182 D62 -1.03999 0.00002 0.00242 -0.00119 0.00122 -1.03877 D63 1.04681 0.00002 0.00316 -0.00173 0.00144 1.04825 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.045605 0.001800 NO RMS Displacement 0.012755 0.001200 NO Predicted change in Energy=-6.900348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000540 0.012715 0.000400 2 6 0 -0.006003 0.016480 1.534263 3 6 0 1.491404 -0.022648 1.873879 4 6 0 2.135259 -0.957551 0.812459 5 6 0 1.092873 -1.013998 -0.375762 6 6 0 1.645789 -0.814844 -1.790365 7 1 0 2.120038 0.166723 -1.907095 8 1 0 2.387861 -1.577930 -2.052982 9 1 0 0.835985 -0.877246 -2.527724 10 1 0 0.629127 -2.009736 -0.345866 11 6 0 3.560062 -0.522750 0.450360 12 1 0 4.189926 -0.503345 1.348373 13 1 0 4.030959 -1.204409 -0.267092 14 1 0 3.578794 0.484878 0.017459 15 1 0 2.202782 -1.967699 1.237558 16 1 0 1.910370 0.988725 1.771097 17 1 0 1.698183 -0.349082 2.899773 18 1 0 -0.523160 0.880923 1.966573 19 1 0 -0.507621 -0.885935 1.910772 20 1 0 -0.973598 -0.230701 -0.442759 21 1 0 0.282139 1.009659 -0.368944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533877 0.000000 3 C 2.395218 1.535936 0.000000 4 C 2.482437 2.460638 1.554093 0.000000 5 C 1.546347 2.432613 2.490479 1.581652 0.000000 6 C 2.569454 3.804296 3.752079 2.652289 1.531823 7 H 2.856415 4.047908 3.837552 2.942821 2.189554 8 H 3.528596 4.597940 4.317728 2.942690 2.192733 9 H 2.807706 4.243515 4.531448 3.584882 2.171550 10 H 2.146319 2.836164 3.101501 2.171922 1.098839 11 C 3.628646 3.765957 2.560440 1.533046 2.647796 12 H 4.432082 4.232091 2.790922 2.171443 3.581222 13 H 4.219707 4.586122 3.525572 2.195461 2.946255 14 H 3.610382 3.920568 2.839203 2.190073 2.929344 15 H 3.210486 2.983912 2.166607 1.098029 2.178129 16 H 2.782003 2.161906 1.099533 2.181182 3.047656 17 H 3.379781 2.214160 1.096255 2.217690 3.396711 18 H 2.211957 1.096177 2.209865 3.432078 3.418892 19 H 2.171226 1.098969 2.177780 2.862907 2.793961 20 H 1.096578 2.214939 3.389150 3.430580 2.210960 21 H 1.100101 2.166017 2.749225 2.949522 2.180028 6 7 8 9 10 6 C 0.000000 7 H 1.096362 0.000000 8 H 1.096329 1.771109 0.000000 9 H 1.096984 1.767439 1.767670 0.000000 10 H 2.132591 3.065488 2.488744 2.466946 0.000000 11 C 2.961521 2.847215 2.958747 4.051573 3.381639 12 H 4.052326 3.915546 3.996422 5.139343 4.221250 13 H 2.856774 2.867269 2.455339 3.927512 3.496744 14 H 2.948561 2.435795 3.155982 3.982001 3.880159 15 H 3.287497 3.801505 3.318709 4.151454 2.232799 16 H 4.000860 3.774751 4.630259 4.807911 3.887658 17 H 4.713499 4.852834 5.149321 5.520875 3.799319 18 H 4.657741 4.743614 5.538666 5.013695 3.876990 19 H 4.282598 4.752766 4.957219 4.637412 2.765419 20 H 3.003074 3.445694 3.963238 2.835434 2.396473 21 H 2.684919 2.540535 3.737066 2.920185 3.039355 11 12 13 14 15 11 C 0.000000 12 H 1.097056 0.000000 13 H 1.095966 1.768188 0.000000 14 H 1.096845 1.766749 1.771754 0.000000 15 H 2.133019 2.470902 2.487733 3.065483 0.000000 16 H 2.598150 2.757054 3.668917 2.472397 3.018379 17 H 3.081619 2.939289 4.025229 3.541175 2.374341 18 H 4.576232 4.950914 5.484330 4.558719 4.009597 19 H 4.337136 4.746537 5.044128 4.707711 2.994948 20 H 4.630014 5.472154 5.101428 4.631212 3.991243 21 H 3.710029 4.528704 4.355011 3.360451 3.890293 16 17 18 19 20 16 H 0.000000 17 H 1.763140 0.000000 18 H 2.443747 2.705206 0.000000 19 H 3.062767 2.476268 1.767807 0.000000 20 H 3.834766 4.280765 2.691372 2.487082 0.000000 21 H 2.689117 3.812594 2.473807 3.068241 1.766584 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.891756 -1.249624 -0.296987 2 6 0 -1.945702 -0.178149 0.009469 3 6 0 -1.143986 1.125624 -0.119092 4 6 0 0.259524 0.811699 0.469820 5 6 0 0.373742 -0.765678 0.448332 6 6 0 1.669064 -1.357285 -0.116133 7 1 0 1.824343 -1.071185 -1.163055 8 1 0 2.549744 -1.036005 0.452302 9 1 0 1.635443 -2.453071 -0.077446 10 1 0 0.288639 -1.105600 1.489802 11 6 0 1.371413 1.586331 -0.247033 12 1 0 1.182975 2.665216 -0.183538 13 1 0 2.357117 1.398048 0.193511 14 1 0 1.424826 1.327036 -1.311449 15 1 0 0.271079 1.126904 1.521571 16 1 0 -1.043616 1.383025 -1.183349 17 1 0 -1.621557 1.982128 0.370910 18 1 0 -2.814342 -0.217121 -0.658026 19 1 0 -2.317477 -0.299220 1.036532 20 1 0 -1.192375 -2.261030 0.001628 21 1 0 -0.698591 -1.276632 -1.379659 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2351069 2.6581695 1.6509134 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.0271749566 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.45D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000820 -0.000097 -0.006593 Ang= -0.76 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183694613 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082784 -0.000159501 -0.000320618 2 6 -0.000267409 0.000107974 0.000223266 3 6 0.000285573 0.000022773 0.000117607 4 6 -0.000546760 -0.000275202 -0.000395946 5 6 0.000431836 0.000282897 0.000414309 6 6 0.000026160 -0.000081505 0.000096528 7 1 -0.000006996 -0.000034185 -0.000048585 8 1 -0.000046403 0.000053417 0.000009486 9 1 0.000066819 -0.000011467 0.000048530 10 1 -0.000119239 -0.000019658 0.000040455 11 6 -0.000070045 0.000077604 -0.000068785 12 1 -0.000038436 0.000002107 -0.000065545 13 1 -0.000002326 0.000055448 0.000055188 14 1 0.000047759 -0.000015108 0.000003597 15 1 0.000155556 -0.000005815 -0.000016785 16 1 -0.000019819 -0.000039525 0.000049135 17 1 -0.000055866 0.000056258 -0.000095764 18 1 0.000080622 -0.000116792 -0.000056680 19 1 0.000051114 0.000027333 -0.000063471 20 1 0.000101988 0.000069023 0.000028229 21 1 0.000008656 0.000003923 0.000045850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546760 RMS 0.000154584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570389 RMS 0.000071288 Search for a local minimum. Step number 5 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.19D-05 DEPred=-6.90D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 8.4853D-01 2.7064D-01 Trust test= 1.72D+00 RLast= 9.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00032 0.00315 0.00330 0.00512 0.01866 Eigenvalues --- 0.02219 0.03387 0.03933 0.04140 0.04281 Eigenvalues --- 0.04764 0.05094 0.05145 0.05309 0.05334 Eigenvalues --- 0.05529 0.05575 0.05711 0.05761 0.05931 Eigenvalues --- 0.06236 0.06747 0.07016 0.07202 0.09113 Eigenvalues --- 0.10290 0.12585 0.15673 0.15995 0.16000 Eigenvalues --- 0.16000 0.16049 0.16221 0.16414 0.18209 Eigenvalues --- 0.20530 0.25667 0.27989 0.28133 0.28712 Eigenvalues --- 0.28930 0.29112 0.30822 0.31582 0.31680 Eigenvalues --- 0.31947 0.31967 0.31981 0.31988 0.32016 Eigenvalues --- 0.32137 0.32142 0.32191 0.32233 0.32240 Eigenvalues --- 0.32778 0.63366 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.82706239D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.18465 -0.77034 -0.04501 Iteration 1 RMS(Cart)= 0.03433949 RMS(Int)= 0.00039075 Iteration 2 RMS(Cart)= 0.00056185 RMS(Int)= 0.00010980 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89861 0.00012 -0.00277 0.00066 -0.00199 2.89661 R2 2.92217 -0.00009 -0.00366 -0.00022 -0.00384 2.91833 R3 2.07223 -0.00012 0.00230 -0.00089 0.00141 2.07364 R4 2.07889 -0.00001 0.00079 -0.00024 0.00055 2.07944 R5 2.90250 0.00012 -0.00084 0.00073 -0.00003 2.90247 R6 2.07148 -0.00015 0.00260 -0.00109 0.00151 2.07298 R7 2.07675 -0.00007 0.00106 -0.00049 0.00058 2.07733 R8 2.93681 0.00002 0.00292 0.00002 0.00284 2.93965 R9 2.07782 -0.00005 0.00038 -0.00034 0.00005 2.07786 R10 2.07162 -0.00012 0.00183 -0.00082 0.00100 2.07262 R11 2.98889 -0.00057 0.01139 -0.00371 0.00755 2.99644 R12 2.89704 -0.00001 -0.00059 -0.00004 -0.00063 2.89641 R13 2.07497 0.00001 0.00023 -0.00026 -0.00003 2.07494 R14 2.89473 -0.00009 -0.00098 -0.00034 -0.00132 2.89341 R15 2.07651 0.00007 0.00061 -0.00009 0.00052 2.07702 R16 2.07182 -0.00003 0.00031 -0.00018 0.00013 2.07195 R17 2.07176 -0.00007 0.00145 -0.00059 0.00085 2.07262 R18 2.07300 -0.00008 0.00123 -0.00056 0.00067 2.07367 R19 2.07314 -0.00008 0.00126 -0.00055 0.00072 2.07385 R20 2.07108 -0.00007 0.00107 -0.00053 0.00053 2.07161 R21 2.07274 -0.00001 0.00079 -0.00021 0.00058 2.07331 A1 1.82080 -0.00006 -0.00119 -0.00140 -0.00294 1.81786 A2 1.98396 0.00003 -0.00158 0.00060 -0.00088 1.98308 A3 1.91179 -0.00001 0.00266 -0.00006 0.00270 1.91449 A4 1.96249 0.00003 -0.00034 0.00028 0.00006 1.96255 A5 1.91594 0.00003 0.00048 0.00047 0.00104 1.91698 A6 1.86868 -0.00001 0.00012 0.00010 0.00017 1.86884 A7 1.79013 -0.00009 0.00370 -0.00080 0.00278 1.79290 A8 1.98012 0.00004 -0.00012 0.00036 0.00037 1.98049 A9 1.92006 0.00000 -0.00065 -0.00025 -0.00096 1.91910 A10 1.97451 0.00002 -0.00225 0.00024 -0.00196 1.97254 A11 1.92658 0.00003 0.00175 -0.00008 0.00168 1.92826 A12 1.87245 0.00000 -0.00215 0.00047 -0.00169 1.87076 A13 1.84233 -0.00010 0.00612 -0.00040 0.00528 1.84761 A14 1.90433 0.00001 0.00027 -0.00030 0.00013 1.90445 A15 1.98057 0.00002 -0.00305 0.00047 -0.00248 1.97808 A16 1.90883 0.00005 -0.00174 0.00012 -0.00159 1.90724 A17 1.96262 0.00004 -0.00086 0.00036 -0.00027 1.96235 A18 1.86450 -0.00003 -0.00076 -0.00027 -0.00111 1.86340 A19 1.83539 0.00010 -0.00232 0.00053 -0.00226 1.83314 A20 1.95600 -0.00003 -0.00047 -0.00089 -0.00116 1.95483 A21 1.89071 -0.00001 0.00422 0.00078 0.00510 1.89581 A22 2.03219 -0.00011 -0.00038 -0.00173 -0.00195 2.03024 A23 1.87396 0.00004 -0.00255 0.00140 -0.00102 1.87294 A24 1.87047 0.00002 0.00180 0.00016 0.00182 1.87229 A25 1.83337 0.00012 -0.00283 0.00035 -0.00291 1.83046 A26 1.97529 0.00002 0.00678 -0.00018 0.00681 1.98210 A27 1.87196 -0.00006 -0.00217 -0.00005 -0.00221 1.86975 A28 2.03895 -0.00013 0.00142 -0.00123 0.00035 2.03930 A29 1.86507 0.00002 -0.00592 0.00098 -0.00487 1.86019 A30 1.87054 0.00003 0.00172 0.00027 0.00189 1.87242 A31 1.95073 0.00008 -0.00225 0.00099 -0.00126 1.94946 A32 1.95523 -0.00000 -0.00080 -0.00019 -0.00099 1.95425 A33 1.92504 -0.00001 0.00223 -0.00050 0.00174 1.92677 A34 1.88059 -0.00003 0.00082 -0.00035 0.00047 1.88106 A35 1.87411 -0.00003 0.00024 0.00004 0.00028 1.87439 A36 1.87451 -0.00001 -0.00016 -0.00001 -0.00018 1.87433 A37 1.92333 -0.00001 0.00124 -0.00044 0.00080 1.92413 A38 1.95794 0.00003 0.00043 -0.00007 0.00036 1.95830 A39 1.94942 0.00006 -0.00254 0.00093 -0.00161 1.94781 A40 1.87567 -0.00002 0.00032 -0.00007 0.00025 1.87592 A41 1.87236 -0.00003 -0.00045 -0.00002 -0.00047 1.87189 A42 1.88144 -0.00004 0.00106 -0.00036 0.00069 1.88213 D1 0.72746 -0.00001 0.00456 0.00234 0.00685 0.73431 D2 2.86327 -0.00002 0.00419 0.00230 0.00648 2.86975 D3 -1.32245 0.00001 0.00089 0.00297 0.00388 -1.31857 D4 2.87124 0.00001 0.00239 0.00209 0.00440 2.87564 D5 -1.27613 -0.00000 0.00201 0.00204 0.00403 -1.27211 D6 0.82134 0.00002 -0.00128 0.00271 0.00142 0.82276 D7 -1.32261 0.00000 0.00338 0.00257 0.00594 -1.31668 D8 0.81320 -0.00001 0.00300 0.00253 0.00557 0.81876 D9 2.91067 0.00002 -0.00029 0.00320 0.00296 2.91363 D10 -0.51745 -0.00004 -0.02775 -0.00451 -0.03223 -0.54969 D11 -2.76124 0.00003 -0.03205 -0.00307 -0.03514 -2.79638 D12 1.46265 0.00002 -0.03668 -0.00326 -0.03998 1.42267 D13 -2.67519 -0.00005 -0.02481 -0.00448 -0.02923 -2.70442 D14 1.36421 0.00002 -0.02911 -0.00304 -0.03214 1.33207 D15 -0.69508 0.00001 -0.03375 -0.00323 -0.03698 -0.73207 D16 1.52976 -0.00007 -0.02507 -0.00511 -0.03018 1.49958 D17 -0.71404 -0.00001 -0.02937 -0.00367 -0.03308 -0.74712 D18 -2.77333 -0.00001 -0.03400 -0.00386 -0.03793 -2.81126 D19 -0.65744 0.00000 0.02180 0.00035 0.02233 -0.63512 D20 1.39223 0.00001 0.02317 0.00013 0.02337 1.41560 D21 -2.81432 -0.00000 0.02045 -0.00012 0.02048 -2.79384 D22 -2.79705 0.00000 0.02074 0.00031 0.02114 -2.77591 D23 -0.74737 0.00002 0.02211 0.00009 0.02218 -0.72519 D24 1.32925 0.00000 0.01940 -0.00016 0.01930 1.34855 D25 1.38782 -0.00003 0.02378 -0.00040 0.02345 1.41127 D26 -2.84569 -0.00002 0.02515 -0.00062 0.02449 -2.82120 D27 -0.76906 -0.00003 0.02243 -0.00087 0.02160 -0.74745 D28 0.33592 0.00004 -0.03954 -0.00281 -0.04235 0.29357 D29 2.55972 -0.00005 -0.04199 -0.00519 -0.04717 2.51255 D30 -1.66349 -0.00005 -0.03739 -0.00503 -0.04236 -1.70585 D31 -1.71072 0.00006 -0.04229 -0.00231 -0.04456 -1.75528 D32 0.51308 -0.00004 -0.04474 -0.00469 -0.04938 0.46370 D33 2.57306 -0.00004 -0.04014 -0.00452 -0.04457 2.52849 D34 2.50412 0.00003 -0.03966 -0.00228 -0.04196 2.46215 D35 -1.55527 -0.00006 -0.04211 -0.00466 -0.04678 -1.60205 D36 0.50471 -0.00006 -0.03751 -0.00449 -0.04198 0.46274 D37 0.11089 0.00000 0.04096 0.00452 0.04545 0.15634 D38 2.31591 0.00003 0.04859 0.00371 0.05231 2.36823 D39 -1.87406 0.00000 0.04724 0.00400 0.05129 -1.82277 D40 -2.06576 0.00004 0.04367 0.00643 0.05005 -2.01572 D41 0.13926 0.00008 0.05131 0.00561 0.05691 0.19617 D42 2.23248 0.00005 0.04995 0.00590 0.05589 2.28836 D43 2.12192 0.00006 0.04353 0.00629 0.04973 2.17165 D44 -1.95624 0.00009 0.05116 0.00547 0.05660 -1.89964 D45 0.13697 0.00006 0.04981 0.00577 0.05557 0.19254 D46 1.01135 -0.00001 -0.00051 0.00095 0.00060 1.01195 D47 3.10045 -0.00002 0.00102 0.00052 0.00170 3.10215 D48 -1.06805 -0.00001 0.00087 0.00066 0.00170 -1.06636 D49 3.12519 0.00001 -0.00435 -0.00040 -0.00492 3.12027 D50 -1.06890 -0.00000 -0.00282 -0.00083 -0.00382 -1.07272 D51 1.04578 0.00001 -0.00297 -0.00068 -0.00382 1.04196 D52 -1.06063 0.00001 -0.00653 0.00041 -0.00612 -1.06675 D53 1.02847 -0.00001 -0.00500 -0.00002 -0.00502 1.02345 D54 -3.14003 0.00001 -0.00515 0.00012 -0.00503 3.13813 D55 1.07171 0.00004 0.00243 -0.00210 0.00020 1.07191 D56 -3.09888 0.00005 0.00132 -0.00198 -0.00078 -3.09967 D57 -1.01187 0.00003 0.00210 -0.00246 -0.00048 -1.01235 D58 -1.06106 -0.00004 -0.00066 -0.00142 -0.00196 -1.06302 D59 1.05153 -0.00003 -0.00177 -0.00130 -0.00295 1.04858 D60 3.13855 -0.00005 -0.00099 -0.00178 -0.00265 3.13590 D61 3.13182 -0.00001 0.00477 -0.00210 0.00268 3.13450 D62 -1.03877 0.00000 0.00366 -0.00197 0.00169 -1.03707 D63 1.04825 -0.00002 0.00444 -0.00245 0.00200 1.05024 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000071 0.000300 YES Maximum Displacement 0.122514 0.001800 NO RMS Displacement 0.034345 0.001200 NO Predicted change in Energy=-1.596959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018989 0.035482 -0.002962 2 6 0 -0.005102 0.020009 1.529592 3 6 0 1.486068 -0.051078 1.890714 4 6 0 2.142381 -0.957682 0.810345 5 6 0 1.090031 -1.013219 -0.374455 6 6 0 1.638709 -0.851195 -1.794681 7 1 0 2.130944 0.119028 -1.930810 8 1 0 2.365357 -1.633478 -2.045572 9 1 0 0.824915 -0.911978 -2.528299 10 1 0 0.609112 -2.000078 -0.320818 11 6 0 3.553708 -0.485080 0.444265 12 1 0 4.190799 -0.464066 1.337595 13 1 0 4.034534 -1.144473 -0.287697 14 1 0 3.544390 0.529715 0.027320 15 1 0 2.233591 -1.974615 1.214273 16 1 0 1.919674 0.957572 1.830382 17 1 0 1.669584 -0.413914 2.909345 18 1 0 -0.511530 0.889019 1.967438 19 1 0 -0.530706 -0.876664 1.887532 20 1 0 -0.954922 -0.180226 -0.460226 21 1 0 0.330106 1.029151 -0.358903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532821 0.000000 3 C 2.397045 1.535921 0.000000 4 C 2.481257 2.466754 1.555594 0.000000 5 C 1.544316 2.427400 2.492699 1.585647 0.000000 6 C 2.572926 3.809449 3.774337 2.655407 1.531125 7 H 2.860757 4.067786 3.879284 2.945058 2.188087 8 H 3.530315 4.597270 4.332607 2.943243 2.191760 9 H 2.815053 4.245469 4.550379 3.589478 2.172460 10 H 2.143077 2.807495 3.075472 2.171873 1.099113 11 C 3.600728 3.754754 2.560411 1.532714 2.649328 12 H 4.410288 4.228093 2.791427 2.172018 3.584333 13 H 4.194994 4.580090 3.526424 2.195639 2.948704 14 H 3.560006 3.887868 2.836590 2.188860 2.926764 15 H 3.229027 3.014913 2.171718 1.098012 2.180841 16 H 2.797142 2.162004 1.099558 2.181346 3.071421 17 H 3.377566 2.212822 1.096785 2.219239 3.387977 18 H 2.211889 1.096976 2.209087 3.434007 3.415840 19 H 2.169825 1.099274 2.179216 2.883104 2.786040 20 H 1.097325 2.213962 3.391464 3.436870 2.209766 21 H 1.100394 2.167290 2.750258 2.932403 2.179220 6 7 8 9 10 6 C 0.000000 7 H 1.096430 0.000000 8 H 1.096782 1.771834 0.000000 9 H 1.097338 1.767959 1.768205 0.000000 10 H 2.133605 3.065722 2.488688 2.470527 0.000000 11 C 2.968862 2.833758 2.988359 4.057671 3.398708 12 H 4.058840 3.907105 4.018156 5.145380 4.235345 13 H 2.845521 2.814233 2.472934 3.921225 3.530818 14 H 2.976277 2.449647 3.219690 4.000652 3.890618 15 H 3.266460 3.779606 3.280293 4.137682 2.235192 16 H 4.060992 3.859321 4.683502 4.867424 3.884961 17 H 4.724408 4.891214 5.150013 5.525351 3.751596 18 H 4.669626 4.771990 5.544702 5.024075 3.852120 19 H 4.273839 4.759781 4.942596 4.619364 2.727280 20 H 2.992974 3.431434 3.955947 2.824927 2.403643 21 H 2.703627 2.557779 3.751891 2.952812 3.042288 11 12 13 14 15 11 C 0.000000 12 H 1.097435 0.000000 13 H 1.096249 1.768883 0.000000 14 H 1.097150 1.766993 1.772677 0.000000 15 H 2.134090 2.475405 2.487659 3.065733 0.000000 16 H 2.583144 2.724316 3.657524 2.464507 3.012616 17 H 3.103483 2.971437 4.043240 3.565305 2.372164 18 H 4.553500 4.933501 5.466939 4.510393 4.037740 19 H 4.349575 4.771297 5.064066 4.695178 3.049609 20 H 4.608556 5.458129 5.084704 4.580997 4.023729 21 H 3.650970 4.473561 4.295637 3.275703 3.888541 16 17 18 19 20 16 H 0.000000 17 H 1.762861 0.000000 18 H 2.436029 2.709627 0.000000 19 H 3.061380 2.469720 1.767593 0.000000 20 H 3.847697 4.277458 2.689504 2.485347 0.000000 21 H 2.706441 3.815505 2.477872 3.069136 1.767528 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837665 -1.266407 -0.329958 2 6 0 -1.935553 -0.250545 0.005017 3 6 0 -1.192416 1.090970 -0.079462 4 6 0 0.236309 0.821091 0.473513 5 6 0 0.397822 -0.756020 0.443337 6 6 0 1.723772 -1.305141 -0.090202 7 1 0 1.896344 -1.007200 -1.131167 8 1 0 2.579247 -0.960046 0.503096 9 1 0 1.723832 -2.402025 -0.058608 10 1 0 0.295396 -1.101733 1.481625 11 6 0 1.303438 1.628040 -0.274339 12 1 0 1.084122 2.701261 -0.207545 13 1 0 2.306734 1.470624 0.138430 14 1 0 1.333702 1.367814 -1.339752 15 1 0 0.269684 1.132875 1.525801 16 1 0 -1.121931 1.397871 -1.132967 17 1 0 -1.700892 1.903620 0.453445 18 1 0 -2.800787 -0.304682 -0.667140 19 1 0 -2.306030 -0.421408 1.025779 20 1 0 -1.099210 -2.299191 -0.067138 21 1 0 -0.634455 -1.249717 -1.411297 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2314356 2.6551333 1.6521251 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.9512641298 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.48D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999836 -0.002214 -0.000265 -0.017948 Ang= -2.07 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183711146 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000571209 -0.000032738 -0.001139383 2 6 -0.000961883 0.000465028 0.000829351 3 6 0.000948024 -0.000025040 0.000576682 4 6 -0.002124060 -0.000819014 -0.001679601 5 6 0.001744712 0.000003910 0.002027764 6 6 0.000139257 -0.000004576 0.000031263 7 1 0.000021724 -0.000129306 -0.000150419 8 1 -0.000157589 0.000260488 0.000068735 9 1 0.000191404 -0.000021163 0.000259409 10 1 -0.000194298 0.000065509 -0.000082909 11 6 0.000043865 0.000261852 -0.000204439 12 1 -0.000214896 -0.000033337 -0.000221433 13 1 -0.000103594 0.000201167 0.000162125 14 1 0.000158029 -0.000126515 -0.000022786 15 1 0.000293140 0.000135637 0.000032616 16 1 -0.000114621 -0.000144856 0.000086955 17 1 -0.000079805 0.000213993 -0.000424440 18 1 0.000302922 -0.000484308 -0.000263952 19 1 0.000238145 0.000126813 -0.000192116 20 1 0.000469818 0.000167375 0.000162524 21 1 -0.000029086 -0.000080920 0.000144054 ------------------------------------------------------------------- Cartesian Forces: Max 0.002124060 RMS 0.000586529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002365373 RMS 0.000272982 Search for a local minimum. Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.65D-05 DEPred=-1.60D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 8.4853D-01 7.2664D-01 Trust test= 1.04D+00 RLast= 2.42D-01 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00315 0.00330 0.00502 0.01867 Eigenvalues --- 0.02229 0.03383 0.03919 0.04170 0.04271 Eigenvalues --- 0.04604 0.05087 0.05144 0.05306 0.05334 Eigenvalues --- 0.05525 0.05579 0.05601 0.05709 0.05941 Eigenvalues --- 0.06236 0.06773 0.06985 0.07237 0.09118 Eigenvalues --- 0.10297 0.12564 0.15505 0.15963 0.15997 Eigenvalues --- 0.16000 0.16002 0.16190 0.16386 0.18205 Eigenvalues --- 0.20577 0.25707 0.27910 0.28096 0.28876 Eigenvalues --- 0.29048 0.29109 0.30822 0.31597 0.31685 Eigenvalues --- 0.31947 0.31967 0.31981 0.31990 0.32017 Eigenvalues --- 0.32137 0.32151 0.32191 0.32235 0.32256 Eigenvalues --- 0.32811 0.79294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.56670472D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74258 -1.12346 0.83470 -0.49036 0.03654 Iteration 1 RMS(Cart)= 0.02339685 RMS(Int)= 0.00019422 Iteration 2 RMS(Cart)= 0.00026258 RMS(Int)= 0.00008512 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89661 0.00043 -0.00138 0.00075 -0.00054 2.89608 R2 2.91833 0.00005 -0.00273 0.00050 -0.00220 2.91613 R3 2.07364 -0.00052 0.00137 -0.00072 0.00066 2.07430 R4 2.07944 -0.00013 0.00048 -0.00014 0.00034 2.07978 R5 2.90247 0.00039 -0.00011 0.00080 0.00076 2.90322 R6 2.07298 -0.00063 0.00144 -0.00076 0.00068 2.07366 R7 2.07733 -0.00028 0.00061 -0.00036 0.00025 2.07758 R8 2.93965 0.00006 0.00185 0.00018 0.00195 2.94160 R9 2.07786 -0.00018 0.00016 -0.00015 0.00001 2.07787 R10 2.07262 -0.00048 0.00109 -0.00066 0.00043 2.07305 R11 2.99644 -0.00237 0.00657 -0.00510 0.00136 2.99780 R12 2.89641 0.00006 -0.00016 0.00004 -0.00012 2.89629 R13 2.07494 -0.00009 0.00005 0.00016 0.00021 2.07516 R14 2.89341 -0.00011 -0.00060 -0.00007 -0.00066 2.89274 R15 2.07702 0.00002 0.00038 0.00025 0.00063 2.07765 R16 2.07195 -0.00009 0.00014 -0.00007 0.00008 2.07203 R17 2.07262 -0.00031 0.00082 -0.00031 0.00050 2.07312 R18 2.07367 -0.00031 0.00078 -0.00047 0.00031 2.07398 R19 2.07385 -0.00031 0.00081 -0.00047 0.00034 2.07419 R20 2.07161 -0.00027 0.00056 -0.00024 0.00032 2.07193 R21 2.07331 -0.00011 0.00048 -0.00014 0.00034 2.07365 A1 1.81786 -0.00029 -0.00176 -0.00037 -0.00238 1.81548 A2 1.98308 0.00014 -0.00066 0.00019 -0.00040 1.98268 A3 1.91449 -0.00000 0.00192 -0.00084 0.00115 1.91565 A4 1.96255 0.00011 0.00003 0.00048 0.00060 1.96315 A5 1.91698 0.00010 0.00041 0.00029 0.00076 1.91774 A6 1.86884 -0.00005 0.00015 0.00021 0.00032 1.86916 A7 1.79290 -0.00035 0.00257 -0.00097 0.00149 1.79439 A8 1.98049 0.00010 0.00011 0.00045 0.00066 1.98115 A9 1.91910 0.00007 -0.00072 -0.00057 -0.00132 1.91778 A10 1.97254 0.00015 -0.00151 0.00069 -0.00077 1.97177 A11 1.92826 0.00004 0.00096 -0.00046 0.00052 1.92877 A12 1.87076 -0.00001 -0.00126 0.00074 -0.00053 1.87022 A13 1.84761 -0.00030 0.00378 -0.00035 0.00307 1.85068 A14 1.90445 0.00000 0.00004 -0.00053 -0.00036 1.90409 A15 1.97808 0.00014 -0.00171 0.00005 -0.00157 1.97651 A16 1.90724 0.00017 -0.00136 0.00061 -0.00071 1.90653 A17 1.96235 0.00008 -0.00016 0.00030 0.00031 1.96266 A18 1.86340 -0.00008 -0.00065 -0.00007 -0.00078 1.86262 A19 1.83314 0.00042 -0.00157 0.00080 -0.00113 1.83201 A20 1.95483 -0.00011 -0.00091 -0.00034 -0.00108 1.95375 A21 1.89581 -0.00008 0.00270 0.00043 0.00320 1.89901 A22 2.03024 -0.00044 0.00005 -0.00187 -0.00170 2.02854 A23 1.87294 0.00013 -0.00090 0.00149 0.00068 1.87362 A24 1.87229 0.00010 0.00084 -0.00029 0.00046 1.87275 A25 1.83046 0.00041 -0.00206 0.00077 -0.00164 1.82882 A26 1.98210 -0.00009 0.00459 -0.00053 0.00422 1.98631 A27 1.86975 -0.00012 -0.00220 0.00017 -0.00200 1.86775 A28 2.03930 -0.00040 0.00154 -0.00141 0.00026 2.03956 A29 1.86019 0.00010 -0.00340 0.00132 -0.00203 1.85816 A30 1.87242 0.00011 0.00074 -0.00009 0.00058 1.87301 A31 1.94946 0.00027 -0.00114 0.00074 -0.00040 1.94906 A32 1.95425 -0.00000 -0.00066 0.00032 -0.00034 1.95390 A33 1.92677 -0.00014 0.00147 -0.00056 0.00091 1.92769 A34 1.88106 -0.00014 0.00046 -0.00030 0.00016 1.88122 A35 1.87439 -0.00004 0.00010 -0.00011 -0.00000 1.87439 A36 1.87433 0.00004 -0.00019 -0.00013 -0.00033 1.87400 A37 1.92413 -0.00012 0.00082 -0.00039 0.00043 1.92456 A38 1.95830 0.00001 0.00024 0.00019 0.00043 1.95873 A39 1.94781 0.00025 -0.00137 0.00066 -0.00071 1.94710 A40 1.87592 0.00002 0.00012 -0.00019 -0.00007 1.87584 A41 1.87189 -0.00004 -0.00041 0.00003 -0.00037 1.87152 A42 1.88213 -0.00013 0.00061 -0.00033 0.00029 1.88242 D1 0.73431 -0.00007 0.00366 -0.00031 0.00329 0.73760 D2 2.86975 -0.00006 0.00357 0.00014 0.00369 2.87343 D3 -1.31857 0.00005 0.00151 0.00099 0.00250 -1.31607 D4 2.87564 -0.00005 0.00210 0.00014 0.00219 2.87782 D5 -1.27211 -0.00004 0.00201 0.00059 0.00258 -1.26953 D6 0.82276 0.00007 -0.00004 0.00144 0.00139 0.82415 D7 -1.31668 -0.00003 0.00322 -0.00006 0.00314 -1.31353 D8 0.81876 -0.00002 0.00312 0.00039 0.00354 0.82230 D9 2.91363 0.00009 0.00107 0.00124 0.00235 2.91598 D10 -0.54969 -0.00013 -0.02121 -0.00017 -0.02135 -0.57104 D11 -2.79638 0.00013 -0.02476 0.00143 -0.02334 -2.81972 D12 1.42267 0.00012 -0.02692 0.00174 -0.02520 1.39747 D13 -2.70442 -0.00017 -0.01925 -0.00043 -0.01963 -2.72405 D14 1.33207 0.00008 -0.02280 0.00116 -0.02162 1.31045 D15 -0.73207 0.00008 -0.02496 0.00148 -0.02348 -0.75555 D16 1.49958 -0.00024 -0.01973 -0.00120 -0.02093 1.47865 D17 -0.74712 0.00001 -0.02328 0.00039 -0.02292 -0.77004 D18 -2.81126 0.00001 -0.02544 0.00071 -0.02478 -2.83604 D19 -0.63512 -0.00003 0.01630 -0.00001 0.01641 -0.61870 D20 1.41560 0.00001 0.01676 0.00025 0.01706 1.43266 D21 -2.79384 0.00000 0.01490 -0.00017 0.01484 -2.77900 D22 -2.77591 0.00000 0.01531 -0.00030 0.01507 -2.76084 D23 -0.72519 0.00004 0.01577 -0.00004 0.01571 -0.70948 D24 1.34855 0.00003 0.01391 -0.00046 0.01349 1.36204 D25 1.41127 -0.00012 0.01726 -0.00139 0.01591 1.42718 D26 -2.82120 -0.00008 0.01773 -0.00114 0.01655 -2.80464 D27 -0.74745 -0.00009 0.01586 -0.00155 0.01434 -0.73312 D28 0.29357 0.00015 -0.02965 0.00040 -0.02924 0.26433 D29 2.51255 -0.00017 -0.03128 -0.00160 -0.03286 2.47969 D30 -1.70585 -0.00017 -0.02905 -0.00189 -0.03090 -1.73675 D31 -1.75528 0.00022 -0.03107 0.00091 -0.03013 -1.78540 D32 0.46370 -0.00010 -0.03270 -0.00109 -0.03375 0.42996 D33 2.52849 -0.00009 -0.03047 -0.00138 -0.03178 2.49671 D34 2.46215 0.00016 -0.02927 0.00041 -0.02888 2.43327 D35 -1.60205 -0.00016 -0.03090 -0.00159 -0.03250 -1.63455 D36 0.46274 -0.00015 -0.02867 -0.00188 -0.03054 0.43220 D37 0.15634 0.00001 0.03101 -0.00014 0.03085 0.18719 D38 2.36823 -0.00004 0.03647 -0.00121 0.03527 2.40350 D39 -1.82277 -0.00008 0.03584 -0.00122 0.03466 -1.78811 D40 -2.01572 0.00012 0.03337 0.00092 0.03426 -1.98146 D41 0.19617 0.00006 0.03883 -0.00015 0.03868 0.23486 D42 2.28836 0.00003 0.03821 -0.00016 0.03807 2.32643 D43 2.17165 0.00017 0.03293 0.00138 0.03426 2.20591 D44 -1.89964 0.00011 0.03839 0.00031 0.03868 -1.86096 D45 0.19254 0.00008 0.03777 0.00030 0.03807 0.23061 D46 1.01195 -0.00006 -0.00046 -0.00019 -0.00053 1.01143 D47 3.10215 -0.00010 0.00040 -0.00058 -0.00005 3.10210 D48 -1.06636 -0.00009 0.00039 -0.00040 0.00012 -1.06624 D49 3.12027 0.00008 -0.00327 -0.00082 -0.00423 3.11604 D50 -1.07272 0.00004 -0.00241 -0.00121 -0.00375 -1.07647 D51 1.04196 0.00005 -0.00243 -0.00103 -0.00358 1.03838 D52 -1.06675 0.00004 -0.00378 -0.00033 -0.00411 -1.07086 D53 1.02345 -0.00000 -0.00291 -0.00072 -0.00363 1.01982 D54 3.13813 0.00001 -0.00293 -0.00054 -0.00346 3.13467 D55 1.07191 0.00009 0.00133 -0.00173 -0.00049 1.07142 D56 -3.09967 0.00011 0.00064 -0.00137 -0.00082 -3.10048 D57 -1.01235 0.00006 0.00096 -0.00171 -0.00084 -1.01319 D58 -1.06302 -0.00008 -0.00105 -0.00116 -0.00212 -1.06515 D59 1.04858 -0.00006 -0.00174 -0.00080 -0.00245 1.04614 D60 3.13590 -0.00011 -0.00143 -0.00113 -0.00247 3.13343 D61 3.13450 -0.00004 0.00179 -0.00189 -0.00011 3.13440 D62 -1.03707 -0.00002 0.00110 -0.00153 -0.00043 -1.03750 D63 1.05024 -0.00007 0.00141 -0.00187 -0.00045 1.04979 Item Value Threshold Converged? Maximum Force 0.002365 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.084507 0.001800 NO RMS Displacement 0.023401 0.001200 NO Predicted change in Energy=-1.147069D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032739 0.050637 -0.005276 2 6 0 -0.004300 0.023138 1.526568 3 6 0 1.482552 -0.071042 1.901643 4 6 0 2.146514 -0.958003 0.808237 5 6 0 1.088856 -1.012768 -0.372833 6 6 0 1.634298 -0.875653 -1.796545 7 1 0 2.137778 0.086798 -1.946353 8 1 0 2.350827 -1.670068 -2.039462 9 1 0 0.817803 -0.936074 -2.527432 10 1 0 0.595730 -1.993031 -0.304327 11 6 0 3.548171 -0.459480 0.439666 12 1 0 4.189850 -0.436455 1.329878 13 1 0 4.035988 -1.103774 -0.301313 14 1 0 3.519820 0.559310 0.032985 15 1 0 2.255040 -1.978787 1.198239 16 1 0 1.925783 0.934752 1.870640 17 1 0 1.649950 -0.458633 2.914158 18 1 0 -0.503005 0.895186 1.968124 19 1 0 -0.545865 -0.869291 1.871488 20 1 0 -0.941088 -0.146147 -0.471990 21 1 0 0.363190 1.041617 -0.351720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532538 0.000000 3 C 2.398562 1.536320 0.000000 4 C 2.479356 2.470757 1.556625 0.000000 5 C 1.543150 2.424008 2.493007 1.586369 0.000000 6 C 2.575200 3.812599 3.787746 2.655944 1.530773 7 H 2.863613 4.080898 3.906572 2.946091 2.187521 8 H 3.531610 4.596753 4.340863 2.942477 2.191407 9 H 2.819786 4.246276 4.561455 3.590632 2.172936 10 H 2.140787 2.788755 3.057253 2.171178 1.099446 11 C 3.580008 3.746242 2.560282 1.532649 2.648492 12 H 4.393344 4.223838 2.791041 2.172405 3.584344 13 H 4.176878 4.575479 3.526980 2.196011 2.949404 14 H 3.524195 3.864932 2.835435 2.188430 2.923304 15 H 3.241239 3.036466 2.175088 1.098125 2.182073 16 H 2.807905 2.162092 1.099562 2.181729 3.086494 17 H 3.376066 2.212251 1.097012 2.220552 3.380266 18 H 2.212372 1.097335 2.209174 3.435054 3.413852 19 H 2.168708 1.099406 2.180042 2.896080 2.780265 20 H 1.097672 2.213699 3.393199 3.439677 2.209420 21 H 1.100574 2.168021 2.751113 2.919627 2.178884 6 7 8 9 10 6 C 0.000000 7 H 1.096470 0.000000 8 H 1.097049 1.772184 0.000000 9 H 1.097502 1.768122 1.768339 0.000000 10 H 2.133980 3.065917 2.489048 2.471572 0.000000 11 C 2.972667 2.825015 3.007529 4.060261 3.409136 12 H 4.061805 3.901087 4.031905 5.147733 4.243967 13 H 2.838287 2.779716 2.486286 3.916688 3.553331 14 H 2.993575 2.459895 3.260630 4.011584 3.895963 15 H 3.251300 3.764153 3.253796 4.127169 2.238575 16 H 4.100094 3.915788 4.717482 4.906184 3.882194 17 H 4.729152 4.915286 5.147538 5.525515 3.718118 18 H 4.677250 4.790653 5.548479 5.030712 3.835759 19 H 4.267039 4.763607 4.932301 4.605925 2.701889 20 H 2.986509 3.421611 3.951709 2.818248 2.408505 21 H 2.716461 2.569766 3.761968 2.975173 3.043913 11 12 13 14 15 11 C 0.000000 12 H 1.097616 0.000000 13 H 1.096416 1.769116 0.000000 14 H 1.097328 1.767037 1.773142 0.000000 15 H 2.134459 2.477823 2.487183 3.065848 0.000000 16 H 2.573658 2.701598 3.650470 2.461481 3.008196 17 H 3.118711 2.993581 4.055692 3.582427 2.370945 18 H 4.536886 4.919707 5.454232 4.476684 4.057001 19 H 4.356511 4.786198 5.076359 4.685167 3.086959 20 H 4.591594 5.445873 5.071239 4.544488 4.045178 21 H 3.608835 4.433486 4.253785 3.216354 3.886426 16 17 18 19 20 16 H 0.000000 17 H 1.762536 0.000000 18 H 2.431065 2.713489 0.000000 19 H 3.060002 2.465239 1.767641 0.000000 20 H 3.856838 4.275175 2.688949 2.484155 0.000000 21 H 2.718823 3.817389 2.480607 3.069300 1.768159 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800831 -1.275816 -0.351955 2 6 0 -1.927369 -0.298679 0.001299 3 6 0 -1.223814 1.066034 -0.052072 4 6 0 0.220668 0.826097 0.476118 5 6 0 0.413862 -0.748051 0.440066 6 6 0 1.759169 -1.268149 -0.072683 7 1 0 1.942923 -0.962482 -1.109528 8 1 0 2.597318 -0.907702 0.536498 9 1 0 1.781909 -2.365068 -0.045066 10 1 0 0.300209 -1.099746 1.475524 11 6 0 1.256502 1.653411 -0.293046 12 1 0 1.016083 2.722203 -0.224912 13 1 0 2.270705 1.518255 0.100977 14 1 0 1.271703 1.390942 -1.358413 15 1 0 0.269353 1.138003 1.527890 16 1 0 -1.175800 1.405388 -1.096854 17 1 0 -1.750926 1.847149 0.509574 18 1 0 -2.790010 -0.362528 -0.673918 19 1 0 -2.294816 -0.503171 1.017104 20 1 0 -1.035167 -2.321359 -0.113606 21 1 0 -0.592611 -1.228964 -1.431636 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2316886 2.6523570 1.6541205 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 327.9444252024 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.50D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.001473 -0.000226 -0.012062 Ang= -1.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183727175 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000758078 0.000192569 -0.001402534 2 6 -0.001202227 0.000463075 0.000996191 3 6 0.001142912 0.000093705 0.000806482 4 6 -0.002629968 -0.001181571 -0.002064102 5 6 0.002105771 -0.000270560 0.002574200 6 6 0.000200422 0.000068268 -0.000055944 7 1 0.000038921 -0.000182635 -0.000178080 8 1 -0.000207476 0.000369478 0.000132804 9 1 0.000238645 -0.000020804 0.000370332 10 1 -0.000159511 0.000156953 -0.000117344 11 6 0.000147236 0.000387173 -0.000274344 12 1 -0.000314808 -0.000053470 -0.000284022 13 1 -0.000201746 0.000266355 0.000215305 14 1 0.000198655 -0.000178371 -0.000041905 15 1 0.000303643 0.000263924 0.000017378 16 1 -0.000125775 -0.000229581 0.000105638 17 1 -0.000080888 0.000270806 -0.000589497 18 1 0.000419082 -0.000661030 -0.000375732 19 1 0.000296261 0.000204838 -0.000209038 20 1 0.000654906 0.000183959 0.000226600 21 1 -0.000065977 -0.000143081 0.000147613 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629968 RMS 0.000737774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003012325 RMS 0.000352787 Search for a local minimum. Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.60D-05 DEPred=-1.15D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.2221D+00 4.9711D-01 Trust test= 1.40D+00 RLast= 1.66D-01 DXMaxT set to 7.27D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00315 0.00330 0.00510 0.01879 Eigenvalues --- 0.02251 0.03381 0.03912 0.04200 0.04304 Eigenvalues --- 0.04534 0.05078 0.05157 0.05304 0.05330 Eigenvalues --- 0.05474 0.05526 0.05592 0.05707 0.05950 Eigenvalues --- 0.06248 0.06786 0.06959 0.07247 0.09119 Eigenvalues --- 0.10308 0.12558 0.15572 0.15973 0.15997 Eigenvalues --- 0.16001 0.16002 0.16141 0.16422 0.18221 Eigenvalues --- 0.20700 0.25745 0.27823 0.28101 0.28799 Eigenvalues --- 0.28921 0.29086 0.30442 0.31648 0.31742 Eigenvalues --- 0.31947 0.31967 0.31981 0.31992 0.32014 Eigenvalues --- 0.32138 0.32157 0.32191 0.32235 0.32272 Eigenvalues --- 0.32733 1.18384 Eigenvalue 1 is 5.25D-05 Eigenvector: D41 D44 D42 D45 D38 1 0.23130 0.23047 0.22877 0.22794 0.20954 D40 D32 D39 D43 D29 1 0.20760 -0.20732 0.20701 0.20677 -0.20083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-7.95040273D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.00000 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.13935289 RMS(Int)= 0.01280735 Iteration 2 RMS(Cart)= 0.02283482 RMS(Int)= 0.00197789 Iteration 3 RMS(Cart)= 0.00026041 RMS(Int)= 0.00196982 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00196982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89608 0.00053 -0.00506 0.00135 -0.00153 2.89455 R2 2.91613 0.00011 -0.01208 -0.00295 -0.01463 2.90151 R3 2.07430 -0.00071 0.00413 0.00033 0.00446 2.07876 R4 2.07978 -0.00020 0.00179 0.00054 0.00233 2.08211 R5 2.90322 0.00048 0.00145 0.00335 0.00644 2.90966 R6 2.07366 -0.00087 0.00437 0.00024 0.00461 2.07828 R7 2.07758 -0.00038 0.00165 0.00005 0.00170 2.07928 R8 2.94160 0.00008 0.00957 0.00328 0.01125 2.95285 R9 2.07787 -0.00026 0.00011 -0.00000 0.00011 2.07798 R10 2.07305 -0.00065 0.00286 0.00008 0.00294 2.07599 R11 2.99780 -0.00301 0.01782 -0.00783 0.00749 3.00529 R12 2.89629 0.00007 -0.00150 0.00056 -0.00095 2.89534 R13 2.07516 -0.00021 0.00036 0.00119 0.00155 2.07671 R14 2.89274 -0.00013 -0.00397 -0.00062 -0.00458 2.88816 R15 2.07765 -0.00008 0.00229 0.00204 0.00433 2.08199 R16 2.07203 -0.00012 0.00041 0.00012 0.00052 2.07255 R17 2.07312 -0.00043 0.00272 0.00066 0.00338 2.07650 R18 2.07398 -0.00042 0.00196 0.00014 0.00210 2.07608 R19 2.07419 -0.00042 0.00211 0.00021 0.00233 2.07652 R20 2.07193 -0.00039 0.00170 0.00043 0.00213 2.07406 R21 2.07365 -0.00015 0.00183 0.00045 0.00227 2.07592 A1 1.81548 -0.00039 -0.01063 -0.00496 -0.02107 1.79441 A2 1.98268 0.00019 -0.00257 -0.00014 -0.00095 1.98173 A3 1.91565 0.00002 0.00771 -0.00023 0.00894 1.92458 A4 1.96315 0.00013 0.00131 0.00265 0.00625 1.96940 A5 1.91774 0.00013 0.00359 0.00146 0.00595 1.92369 A6 1.86916 -0.00008 0.00097 0.00117 0.00115 1.87031 A7 1.79439 -0.00041 0.00853 0.00119 0.00725 1.80165 A8 1.98115 0.00009 0.00205 0.00241 0.00617 1.98732 A9 1.91778 0.00012 -0.00457 -0.00429 -0.00917 1.90861 A10 1.97177 0.00017 -0.00548 0.00033 -0.00381 1.96796 A11 1.92877 0.00004 0.00440 -0.00090 0.00354 1.93231 A12 1.87022 -0.00001 -0.00445 0.00098 -0.00387 1.86635 A13 1.85068 -0.00041 0.01670 0.00423 0.01253 1.86321 A14 1.90409 0.00003 -0.00047 -0.00249 0.00010 1.90419 A15 1.97651 0.00020 -0.00812 -0.00223 -0.00853 1.96798 A16 1.90653 0.00022 -0.00460 -0.00029 -0.00358 1.90295 A17 1.96266 0.00008 0.00009 0.00209 0.00593 1.96859 A18 1.86262 -0.00011 -0.00377 -0.00144 -0.00667 1.85595 A19 1.83201 0.00054 -0.00678 -0.00022 -0.01514 1.81687 A20 1.95375 -0.00014 -0.00448 -0.00296 -0.00412 1.94964 A21 1.89901 -0.00011 0.01660 0.00460 0.02304 1.92205 A22 2.02854 -0.00058 -0.00730 -0.00377 -0.00862 2.01991 A23 1.87362 0.00015 -0.00069 0.00486 0.00656 1.88018 A24 1.87275 0.00016 0.00456 -0.00156 0.00079 1.87354 A25 1.82882 0.00052 -0.00909 -0.00110 -0.01838 1.81044 A26 1.98631 -0.00014 0.02205 0.00619 0.03226 2.01857 A27 1.86775 -0.00013 -0.00842 -0.00537 -0.01322 1.85453 A28 2.03956 -0.00051 0.00123 0.00059 0.00542 2.04498 A29 1.85816 0.00012 -0.01381 -0.00006 -0.01294 1.84522 A30 1.87301 0.00016 0.00494 -0.00119 0.00189 1.87490 A31 1.94906 0.00035 -0.00333 0.00072 -0.00261 1.94645 A32 1.95390 -0.00005 -0.00266 0.00045 -0.00221 1.95169 A33 1.92769 -0.00022 0.00530 0.00089 0.00619 1.93388 A34 1.88122 -0.00017 0.00126 -0.00012 0.00113 1.88235 A35 1.87439 -0.00003 0.00055 -0.00070 -0.00014 1.87424 A36 1.87400 0.00010 -0.00101 -0.00138 -0.00239 1.87162 A37 1.92456 -0.00018 0.00246 0.00042 0.00287 1.92743 A38 1.95873 -0.00005 0.00158 0.00152 0.00310 1.96183 A39 1.94710 0.00032 -0.00464 -0.00002 -0.00466 1.94244 A40 1.87584 0.00008 0.00035 -0.00108 -0.00074 1.87510 A41 1.87152 -0.00003 -0.00169 -0.00101 -0.00270 1.86882 A42 1.88242 -0.00016 0.00196 0.00001 0.00197 1.88440 D1 0.73760 -0.00007 0.02029 0.00333 0.02175 0.75935 D2 2.87343 -0.00008 0.02033 0.00584 0.02534 2.89878 D3 -1.31607 0.00005 0.01275 0.00566 0.01798 -1.29809 D4 2.87782 -0.00006 0.01317 0.00316 0.01480 2.89263 D5 -1.26953 -0.00007 0.01321 0.00566 0.01839 -1.25114 D6 0.82415 0.00006 0.00563 0.00548 0.01103 0.83519 D7 -1.31353 -0.00002 0.01817 0.00440 0.02203 -1.29150 D8 0.82230 -0.00003 0.01821 0.00690 0.02562 0.84792 D9 2.91598 0.00010 0.01063 0.00672 0.01826 2.93424 D10 -0.57104 -0.00017 -0.10717 -0.03556 -0.14153 -0.71256 D11 -2.81972 0.00018 -0.11696 -0.03977 -0.15660 -2.97632 D12 1.39747 0.00015 -0.13037 -0.03833 -0.16899 1.22847 D13 -2.72405 -0.00022 -0.09774 -0.03363 -0.13008 -2.85414 D14 1.31045 0.00012 -0.10752 -0.03784 -0.14515 1.16529 D15 -0.75555 0.00010 -0.12094 -0.03641 -0.15755 -0.91310 D16 1.47865 -0.00029 -0.10222 -0.03780 -0.13972 1.33893 D17 -0.77004 0.00005 -0.11200 -0.04201 -0.15479 -0.92483 D18 -2.83604 0.00003 -0.12542 -0.04057 -0.16719 -3.00323 D19 -0.61870 -0.00008 0.07748 0.02942 0.10898 -0.50972 D20 1.43266 -0.00003 0.08085 0.03011 0.11164 1.54430 D21 -2.77900 -0.00001 0.07064 0.02520 0.09806 -2.68094 D22 -2.76084 -0.00001 0.07241 0.02554 0.09882 -2.66202 D23 -0.70948 0.00004 0.07578 0.02622 0.10149 -0.60800 D24 1.36204 0.00006 0.06558 0.02132 0.08790 1.44995 D25 1.42718 -0.00014 0.07872 0.02469 0.10386 1.53104 D26 -2.80464 -0.00009 0.08208 0.02538 0.10653 -2.69812 D27 -0.73312 -0.00008 0.07188 0.02047 0.09294 -0.64018 D28 0.26433 0.00019 -0.14318 -0.04985 -0.19242 0.07190 D29 2.47969 -0.00023 -0.16006 -0.05661 -0.21605 2.26364 D30 -1.73675 -0.00019 -0.14652 -0.05739 -0.20263 -1.93937 D31 -1.78540 0.00027 -0.14937 -0.04907 -0.19753 -1.98294 D32 0.42996 -0.00016 -0.16625 -0.05584 -0.22116 0.20880 D33 2.49671 -0.00012 -0.15271 -0.05661 -0.20773 2.28897 D34 2.43327 0.00021 -0.14169 -0.04838 -0.19052 2.24275 D35 -1.63455 -0.00022 -0.15858 -0.05515 -0.21415 -1.84870 D36 0.43220 -0.00018 -0.14503 -0.05592 -0.20073 0.23147 D37 0.18719 0.00002 0.15260 0.05219 0.20400 0.39118 D38 2.40350 -0.00009 0.17517 0.05992 0.23538 2.63888 D39 -1.78811 -0.00011 0.17189 0.05872 0.23146 -1.55665 D40 -1.98146 0.00016 0.16861 0.05868 0.22622 -1.75524 D41 0.23486 0.00005 0.19119 0.06641 0.25760 0.49246 D42 2.32643 0.00002 0.18790 0.06521 0.25368 2.58011 D43 2.20591 0.00021 0.16798 0.05949 0.22589 2.43180 D44 -1.86096 0.00010 0.19056 0.06722 0.25727 -1.60369 D45 0.23061 0.00008 0.18727 0.06602 0.25335 0.48396 D46 1.01143 -0.00006 0.00015 -0.00379 -0.00073 1.01069 D47 3.10210 -0.00012 0.00330 -0.00386 0.00235 3.10445 D48 -1.06624 -0.00012 0.00363 -0.00279 0.00375 -1.06249 D49 3.11604 0.00012 -0.01829 -0.00935 -0.03059 3.08545 D50 -1.07647 0.00006 -0.01513 -0.00942 -0.02750 -1.10397 D51 1.03838 0.00006 -0.01480 -0.00835 -0.02610 1.01228 D52 -1.07086 0.00005 -0.02046 -0.00670 -0.02712 -1.09798 D53 1.01982 0.00000 -0.01731 -0.00677 -0.02404 0.99578 D54 3.13467 -0.00000 -0.01698 -0.00570 -0.02264 3.11203 D55 1.07142 0.00011 -0.00058 -0.00210 -0.00490 1.06652 D56 -3.10048 0.00011 -0.00320 -0.00143 -0.00684 -3.10732 D57 -1.01319 0.00005 -0.00264 -0.00228 -0.00714 -1.02033 D58 -1.06515 -0.00008 -0.00817 -0.00651 -0.01253 -1.07768 D59 1.04614 -0.00007 -0.01079 -0.00584 -0.01447 1.03166 D60 3.13343 -0.00013 -0.01023 -0.00669 -0.01477 3.11866 D61 3.13440 -0.00003 0.00514 -0.00592 -0.00072 3.13368 D62 -1.03750 -0.00003 0.00252 -0.00525 -0.00266 -1.04016 D63 1.04979 -0.00008 0.00309 -0.00610 -0.00295 1.04684 Item Value Threshold Converged? Maximum Force 0.003012 0.000450 NO RMS Force 0.000353 0.000300 NO Maximum Displacement 0.546023 0.001800 NO RMS Displacement 0.155672 0.001200 NO Predicted change in Energy=-1.585172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.135220 0.148916 -0.020160 2 6 0 0.010416 0.043740 1.502851 3 6 0 1.459882 -0.205184 1.958753 4 6 0 2.176897 -0.955588 0.790662 5 6 0 1.085161 -1.007140 -0.364590 6 6 0 1.594506 -1.038242 -1.805231 7 1 0 2.167950 -0.135653 -2.048850 8 1 0 2.239839 -1.907856 -1.991659 9 1 0 0.757099 -1.096404 -2.513976 10 1 0 0.515595 -1.935031 -0.195943 11 6 0 3.506079 -0.289414 0.420572 12 1 0 4.171728 -0.250006 1.293968 13 1 0 4.037497 -0.828959 -0.373842 14 1 0 3.353731 0.745186 0.084179 15 1 0 2.400112 -1.990162 1.086493 16 1 0 1.956861 0.762017 2.122128 17 1 0 1.518226 -0.747576 2.912303 18 1 0 -0.437682 0.930267 1.974854 19 1 0 -0.630435 -0.813547 1.757889 20 1 0 -0.828676 0.080545 -0.545806 21 1 0 0.590626 1.112321 -0.300220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531731 0.000000 3 C 2.407533 1.539728 0.000000 4 C 2.458822 2.489882 1.562579 0.000000 5 C 1.535411 2.397241 2.486257 1.590332 0.000000 6 C 2.593326 3.824060 3.857419 2.661705 1.528347 7 H 2.885923 4.159533 4.070267 2.955537 2.183724 8 H 3.542110 4.581556 4.371863 2.941443 2.189046 9 H 2.855989 4.241740 4.614486 3.599485 2.176109 10 H 2.125658 2.656434 2.920063 2.166247 1.101739 11 C 3.427692 3.674504 2.561254 1.532148 2.644325 12 H 4.263739 4.176893 2.792500 2.174974 3.584824 13 H 4.038453 4.527799 3.531883 2.198622 2.957723 14 H 3.274942 3.698975 2.829116 2.185564 2.901457 15 H 3.306065 3.165558 2.197957 1.098947 2.191134 16 H 2.878136 2.165197 1.099617 2.184350 3.173886 17 H 3.363888 2.210481 1.098567 2.231250 3.315562 18 H 2.217838 1.099776 2.211392 3.434353 3.397881 19 H 2.161948 1.100306 2.186293 2.972678 2.735994 20 H 1.100033 2.214142 3.404696 3.448650 2.208771 21 H 1.101807 2.174759 2.755792 2.825337 2.177344 6 7 8 9 10 6 C 0.000000 7 H 1.096747 0.000000 8 H 1.098836 1.774582 0.000000 9 H 1.098614 1.769148 1.769121 0.000000 10 H 2.134967 3.066154 2.489649 2.476872 0.000000 11 C 3.028044 2.812876 3.168844 4.101182 3.468593 12 H 4.107119 3.899056 4.156442 5.184257 4.292605 13 H 2.839169 2.604137 2.648193 3.925903 3.695787 14 H 3.137732 2.594565 3.548027 4.109059 3.913701 15 H 3.149161 3.650133 3.083420 4.057299 2.280150 16 H 4.335480 4.271701 4.912387 5.136791 3.837288 17 H 4.727095 5.040796 5.090758 5.490491 3.475128 18 H 4.721637 4.910773 5.563927 5.067986 3.719009 19 H 4.206741 4.773024 4.847174 4.500454 2.527562 20 H 2.951211 3.359412 3.931923 2.788114 2.447860 21 H 2.810295 2.665164 3.834364 3.131596 3.050059 11 12 13 14 15 11 C 0.000000 12 H 1.098846 0.000000 13 H 1.097546 1.770536 0.000000 14 H 1.098530 1.767234 1.776303 0.000000 15 H 2.135218 2.491949 2.482338 3.065314 0.000000 16 H 2.529996 2.572096 3.618027 2.470783 2.973802 17 H 3.220279 3.147643 4.141510 3.687235 2.378092 18 H 4.410971 4.806590 5.351493 4.240722 4.167872 19 H 4.378799 4.857321 5.131677 4.593967 3.319549 20 H 4.456552 5.338358 4.953424 4.281490 4.168608 21 H 3.314253 4.149899 3.956629 2.813770 3.850015 16 17 18 19 20 16 H 0.000000 17 H 1.759446 0.000000 18 H 2.404960 2.742178 0.000000 19 H 3.051094 2.440034 1.767799 0.000000 20 H 3.916822 4.260546 2.688611 2.479054 0.000000 21 H 2.803049 3.826221 2.503302 3.071770 1.771804 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557610 -1.297320 -0.496802 2 6 0 -1.837657 -0.601480 -0.024059 3 6 0 -1.402847 0.867209 0.132961 4 6 0 0.118270 0.850911 0.490162 5 6 0 0.517882 -0.686458 0.412951 6 6 0 1.963551 -1.013885 0.040555 7 1 0 2.214791 -0.643864 -0.960854 8 1 0 2.677809 -0.574879 0.750870 9 1 0 2.130116 -2.099799 0.040630 10 1 0 0.336631 -1.093039 1.420754 11 6 0 0.922212 1.793299 -0.411536 12 1 0 0.538340 2.819893 -0.332736 13 1 0 1.986887 1.819040 -0.146182 14 1 0 0.843049 1.499459 -1.467074 15 1 0 0.266787 1.183565 1.526968 16 1 0 -1.540456 1.387716 -0.825837 17 1 0 -2.007330 1.412837 0.870349 18 1 0 -2.688938 -0.722110 -0.709826 19 1 0 -2.144770 -1.022175 0.945153 20 1 0 -0.602566 -2.394259 -0.427691 21 1 0 -0.353160 -1.046033 -1.549909 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2299084 2.6282714 1.6781128 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.0528423623 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.64D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996794 -0.010755 -0.002731 -0.079240 Ang= -9.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183519687 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0104 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 -0.002859470 0.001600493 -0.003028275 2 6 -0.002841029 0.001845749 0.002003271 3 6 0.002667416 0.000499795 0.002479856 4 6 -0.006029259 -0.003899555 -0.004682448 5 6 0.005340724 -0.002471253 0.006136673 6 6 0.001120127 0.001034618 -0.000510679 7 1 0.000141710 -0.000416981 -0.000443065 8 1 -0.000408660 0.001229187 0.000645849 9 1 0.000552461 0.000097689 0.001148527 10 1 0.000433755 0.000491856 -0.000464485 11 6 0.000450652 0.001532070 -0.001171360 12 1 -0.001028030 -0.000309542 -0.000736215 13 1 -0.000884860 0.000488317 0.000559554 14 1 0.000608310 -0.000526061 -0.000310926 15 1 -0.000234134 0.000956438 0.000375402 16 1 -0.000308132 -0.000806470 0.000181298 17 1 -0.000066765 0.000363709 -0.001869910 18 1 0.001192970 -0.001756712 -0.001304993 19 1 0.000869484 0.000801453 -0.000198424 20 1 0.001780880 -0.000023958 0.000954425 21 1 -0.000498148 -0.000730842 0.000235922 ------------------------------------------------------------------- Cartesian Forces: Max 0.006136673 RMS 0.001901655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008242726 RMS 0.001012510 Search for a local minimum. Step number 8 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 6 8 7 DE= 2.07D-04 DEPred=-1.59D-06 R=-1.31D+02 Trust test=-1.31D+02 RLast= 1.10D+00 DXMaxT set to 3.63D-01 ITU= -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00316 0.00330 0.00579 0.01941 Eigenvalues --- 0.02217 0.03384 0.03844 0.04052 0.04344 Eigenvalues --- 0.04588 0.05017 0.05166 0.05307 0.05355 Eigenvalues --- 0.05420 0.05506 0.05600 0.05653 0.05936 Eigenvalues --- 0.06317 0.06793 0.06877 0.07386 0.08978 Eigenvalues --- 0.10297 0.12380 0.15203 0.15983 0.15997 Eigenvalues --- 0.16000 0.16015 0.16170 0.16448 0.18179 Eigenvalues --- 0.20818 0.25890 0.27546 0.27712 0.28384 Eigenvalues --- 0.28869 0.29086 0.30388 0.31655 0.31803 Eigenvalues --- 0.31948 0.31967 0.31983 0.31997 0.32019 Eigenvalues --- 0.32138 0.32155 0.32192 0.32237 0.32303 Eigenvalues --- 0.32698 0.61759 RFO step: Lambda=-1.26728171D-04 EMin= 4.75841908D-04 Quartic linear search produced a step of -0.70938. Iteration 1 RMS(Cart)= 0.08493022 RMS(Int)= 0.00228660 Iteration 2 RMS(Cart)= 0.00332133 RMS(Int)= 0.00064105 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00064105 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89455 0.00101 0.00108 0.00242 0.00272 2.89727 R2 2.90151 0.00117 0.01038 -0.00004 0.01014 2.91164 R3 2.07876 -0.00201 -0.00316 -0.00070 -0.00386 2.07490 R4 2.08211 -0.00090 -0.00165 -0.00018 -0.00183 2.08028 R5 2.90966 0.00136 -0.00457 0.00405 -0.00090 2.90876 R6 2.07828 -0.00246 -0.00327 -0.00083 -0.00410 2.07417 R7 2.07928 -0.00118 -0.00121 -0.00064 -0.00184 2.07743 R8 2.95285 0.00014 -0.00798 0.00242 -0.00496 2.94788 R9 2.07798 -0.00082 -0.00007 -0.00043 -0.00051 2.07747 R10 2.07599 -0.00181 -0.00208 -0.00074 -0.00282 2.07317 R11 3.00529 -0.00824 -0.00531 -0.01246 -0.01704 2.98825 R12 2.89534 0.00017 0.00067 0.00110 0.00177 2.89711 R13 2.07671 -0.00085 -0.00110 0.00107 -0.00003 2.07667 R14 2.88816 -0.00036 0.00325 0.00007 0.00332 2.89148 R15 2.08199 -0.00071 -0.00307 0.00165 -0.00143 2.08056 R16 2.07255 -0.00017 -0.00037 -0.00037 -0.00074 2.07181 R17 2.07650 -0.00132 -0.00240 -0.00005 -0.00244 2.07405 R18 2.07608 -0.00117 -0.00149 -0.00057 -0.00206 2.07402 R19 2.07652 -0.00122 -0.00165 -0.00059 -0.00224 2.07428 R20 2.07406 -0.00107 -0.00151 -0.00012 -0.00164 2.07242 R21 2.07592 -0.00049 -0.00161 -0.00025 -0.00187 2.07405 A1 1.79441 -0.00094 0.01495 0.00002 0.01643 1.81084 A2 1.98173 0.00060 0.00068 -0.00028 -0.00007 1.98166 A3 1.92458 -0.00007 -0.00634 -0.00337 -0.01013 1.91446 A4 1.96940 0.00048 -0.00444 0.00303 -0.00216 1.96724 A5 1.92369 0.00007 -0.00422 -0.00100 -0.00530 1.91839 A6 1.87031 -0.00015 -0.00082 0.00133 0.00078 1.87109 A7 1.80165 -0.00094 -0.00515 0.00316 -0.00113 1.80052 A8 1.98732 0.00001 -0.00438 0.00157 -0.00327 1.98405 A9 1.90861 0.00049 0.00651 -0.00479 0.00168 1.91029 A10 1.96796 0.00066 0.00270 0.00111 0.00329 1.97125 A11 1.93231 -0.00020 -0.00251 -0.00294 -0.00540 1.92692 A12 1.86635 -0.00003 0.00274 0.00148 0.00436 1.87071 A13 1.86321 -0.00101 -0.00889 0.00305 -0.00280 1.86041 A14 1.90419 0.00008 -0.00007 -0.00162 -0.00270 1.90149 A15 1.96798 0.00069 0.00605 -0.00306 0.00223 1.97021 A16 1.90295 0.00059 0.00254 0.00072 0.00265 1.90560 A17 1.96859 -0.00018 -0.00421 0.00033 -0.00510 1.96349 A18 1.85595 -0.00012 0.00473 0.00053 0.00579 1.86174 A19 1.81687 0.00157 0.01074 -0.00047 0.01304 1.82991 A20 1.94964 -0.00008 0.00292 -0.00322 -0.00147 1.94817 A21 1.92205 -0.00049 -0.01634 0.00250 -0.01443 1.90762 A22 2.01991 -0.00207 0.00612 -0.00433 0.00093 2.02084 A23 1.88018 0.00029 -0.00465 0.00678 0.00140 1.88157 A24 1.87354 0.00079 -0.00056 -0.00059 -0.00046 1.87308 A25 1.81044 0.00134 0.01304 0.00056 0.01611 1.82655 A26 2.01857 -0.00045 -0.02288 0.00183 -0.02224 1.99633 A27 1.85453 -0.00019 0.00938 -0.00400 0.00504 1.85957 A28 2.04498 -0.00149 -0.00384 -0.00018 -0.00507 2.03991 A29 1.84522 0.00013 0.00918 0.00205 0.01090 1.85613 A30 1.87490 0.00077 -0.00134 -0.00063 -0.00142 1.87348 A31 1.94645 0.00100 0.00185 0.00113 0.00298 1.94943 A32 1.95169 -0.00049 0.00157 0.00099 0.00256 1.95425 A33 1.93388 -0.00075 -0.00439 0.00026 -0.00413 1.92975 A34 1.88235 -0.00035 -0.00080 -0.00024 -0.00105 1.88130 A35 1.87424 -0.00000 0.00010 -0.00116 -0.00106 1.87319 A36 1.87162 0.00061 0.00169 -0.00115 0.00054 1.87216 A37 1.92743 -0.00064 -0.00204 0.00017 -0.00186 1.92557 A38 1.96183 -0.00057 -0.00220 0.00132 -0.00087 1.96095 A39 1.94244 0.00105 0.00330 0.00073 0.00403 1.94647 A40 1.87510 0.00050 0.00053 -0.00134 -0.00081 1.87429 A41 1.86882 0.00005 0.00192 -0.00081 0.00111 1.86992 A42 1.88440 -0.00036 -0.00140 -0.00025 -0.00166 1.88274 D1 0.75935 -0.00071 -0.01543 -0.01720 -0.03187 0.72748 D2 2.89878 -0.00053 -0.01798 -0.01281 -0.03042 2.86835 D3 -1.29809 -0.00022 -0.01276 -0.01329 -0.02582 -1.32391 D4 2.89263 -0.00042 -0.01050 -0.01364 -0.02360 2.86902 D5 -1.25114 -0.00024 -0.01305 -0.00925 -0.02216 -1.27329 D6 0.83519 0.00008 -0.00783 -0.00974 -0.01755 0.81763 D7 -1.29150 -0.00026 -0.01563 -0.01454 -0.02988 -1.32138 D8 0.84792 -0.00008 -0.01817 -0.01016 -0.02844 0.81949 D9 2.93424 0.00024 -0.01295 -0.01064 -0.02383 2.91041 D10 -0.71256 -0.00006 0.10040 -0.01135 0.08879 -0.62377 D11 -2.97632 0.00112 0.11109 -0.01289 0.09819 -2.87813 D12 1.22847 0.00056 0.11988 -0.01035 0.10963 1.33810 D13 -2.85414 -0.00044 0.09228 -0.01266 0.07933 -2.77481 D14 1.16529 0.00074 0.10297 -0.01420 0.08872 1.25402 D15 -0.91310 0.00018 0.11176 -0.01166 0.10017 -0.81294 D16 1.33893 -0.00061 0.09912 -0.01568 0.08342 1.42235 D17 -0.92483 0.00057 0.10981 -0.01722 0.09282 -0.83201 D18 -3.00323 0.00002 0.11860 -0.01468 0.10426 -2.89896 D19 -0.50972 -0.00034 -0.07731 0.03664 -0.04116 -0.55089 D20 1.54430 -0.00016 -0.07920 0.03832 -0.04097 1.50333 D21 -2.68094 0.00016 -0.06956 0.03604 -0.03417 -2.71511 D22 -2.66202 -0.00010 -0.07010 0.03202 -0.03826 -2.70028 D23 -0.60800 0.00007 -0.07199 0.03371 -0.03808 -0.64607 D24 1.44995 0.00040 -0.06236 0.03142 -0.03127 1.41868 D25 1.53104 -0.00037 -0.07368 0.03144 -0.04227 1.48877 D26 -2.69812 -0.00020 -0.07557 0.03313 -0.04208 -2.74020 D27 -0.64018 0.00013 -0.06593 0.03084 -0.03527 -0.67545 D28 0.07190 0.00051 0.13650 -0.04181 0.09464 0.16654 D29 2.26364 -0.00104 0.15326 -0.04936 0.10371 2.36735 D30 -1.93937 -0.00043 0.14374 -0.05053 0.09282 -1.84655 D31 -1.98294 0.00066 0.14012 -0.04195 0.09798 -1.88496 D32 0.20880 -0.00089 0.15689 -0.04950 0.10705 0.31585 D33 2.28897 -0.00027 0.14736 -0.05067 0.09616 2.38513 D34 2.24275 0.00054 0.13515 -0.04329 0.09216 2.33491 D35 -1.84870 -0.00101 0.15191 -0.05084 0.10124 -1.74746 D36 0.23147 -0.00039 0.14239 -0.05201 0.09035 0.32182 D37 0.39118 -0.00017 -0.14471 0.03242 -0.11226 0.27893 D38 2.63888 -0.00071 -0.16697 0.03523 -0.13197 2.50691 D39 -1.55665 -0.00055 -0.16419 0.03585 -0.12876 -1.68541 D40 -1.75524 0.00004 -0.16047 0.03951 -0.12069 -1.87593 D41 0.49246 -0.00049 -0.18274 0.04231 -0.14040 0.35206 D42 2.58011 -0.00033 -0.17996 0.04294 -0.13719 2.44292 D43 2.43180 0.00015 -0.16024 0.03805 -0.12174 2.31005 D44 -1.60369 -0.00038 -0.18250 0.04085 -0.14145 -1.74515 D45 0.48396 -0.00022 -0.17972 0.04148 -0.13824 0.34572 D46 1.01069 -0.00006 0.00052 -0.00493 -0.00535 1.00534 D47 3.10445 -0.00025 -0.00167 -0.00563 -0.00824 3.09621 D48 -1.06249 -0.00037 -0.00266 -0.00450 -0.00810 -1.07059 D49 3.08545 0.00046 0.02170 -0.01116 0.01149 3.09695 D50 -1.10397 0.00026 0.01951 -0.01186 0.00860 -1.09537 D51 1.01228 0.00015 0.01852 -0.01073 0.00874 1.02102 D52 -1.09798 0.00008 0.01924 -0.00568 0.01355 -1.08443 D53 0.99578 -0.00011 0.01705 -0.00638 0.01066 1.00644 D54 3.11203 -0.00023 0.01606 -0.00525 0.01080 3.12282 D55 1.06652 0.00007 0.00347 -0.00618 -0.00198 1.06453 D56 -3.10732 -0.00002 0.00485 -0.00501 0.00056 -3.10676 D57 -1.02033 -0.00009 0.00506 -0.00563 0.00015 -1.02017 D58 -1.07768 -0.00011 0.00889 -0.00852 -0.00033 -1.07801 D59 1.03166 -0.00020 0.01027 -0.00735 0.00222 1.03389 D60 3.11866 -0.00026 0.01048 -0.00797 0.00181 3.12047 D61 3.13368 0.00010 0.00051 -0.01058 -0.01009 3.12359 D62 -1.04016 0.00000 0.00188 -0.00941 -0.00754 -1.04771 D63 1.04684 -0.00006 0.00210 -0.01003 -0.00796 1.03888 Item Value Threshold Converged? Maximum Force 0.008243 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.283579 0.001800 NO RMS Displacement 0.084899 0.001200 NO Predicted change in Energy=-1.753456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074243 0.090549 -0.013128 2 6 0 0.001781 0.043778 1.517614 3 6 0 1.472799 -0.138044 1.932745 4 6 0 2.156885 -0.963002 0.799200 5 6 0 1.088788 -1.014142 -0.365750 6 6 0 1.623394 -0.947013 -1.797850 7 1 0 2.152307 -0.005954 -1.989297 8 1 0 2.314659 -1.770825 -2.017136 9 1 0 0.799730 -1.011836 -2.520302 10 1 0 0.558413 -1.972927 -0.258040 11 6 0 3.525113 -0.381723 0.424471 12 1 0 4.178761 -0.346607 1.305591 13 1 0 4.036935 -0.979022 -0.339713 14 1 0 3.436639 0.644796 0.046278 15 1 0 2.322945 -1.991701 1.148265 16 1 0 1.949893 0.850196 1.998568 17 1 0 1.583094 -0.607025 2.918372 18 1 0 -0.462148 0.932587 1.964299 19 1 0 -0.594712 -0.825394 1.829486 20 1 0 -0.897748 -0.054471 -0.502804 21 1 0 0.458858 1.070012 -0.336493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533169 0.000000 3 C 2.407205 1.539250 0.000000 4 C 2.471284 2.484793 1.559952 0.000000 5 C 1.540775 2.418230 2.489596 1.581314 0.000000 6 C 2.581015 3.821466 3.820268 2.651328 1.530105 7 H 2.869304 4.114081 3.982661 2.948165 2.187103 8 H 3.535566 4.597461 4.356175 2.934147 2.191439 9 H 2.833286 4.249213 4.587610 3.586552 2.173858 10 H 2.133621 2.744064 3.000406 2.166291 1.100985 11 C 3.510418 3.713473 2.558566 1.533087 2.638196 12 H 4.333266 4.200538 2.785507 2.173559 3.575879 13 H 4.117471 4.558317 3.527903 2.198174 2.948471 14 H 3.408287 3.784746 2.833418 2.188533 2.904177 15 H 3.277386 3.109244 2.184995 1.098929 2.184263 16 H 2.853426 2.162583 1.099349 2.183807 3.131653 17 H 3.370005 2.210480 1.097073 2.224150 3.345973 18 H 2.215166 1.097606 2.211621 3.436574 3.409440 19 H 2.163719 1.099331 2.181219 2.941379 2.772879 20 H 1.097990 2.213796 3.399762 3.442590 2.210448 21 H 1.100837 2.167899 2.763497 2.882055 2.177468 6 7 8 9 10 6 C 0.000000 7 H 1.096354 0.000000 8 H 1.097542 1.772541 0.000000 9 H 1.097526 1.767267 1.767555 0.000000 10 H 2.134877 3.067039 2.493925 2.469769 0.000000 11 C 2.979060 2.802155 3.058798 4.061582 3.434975 12 H 4.064694 3.883149 4.067405 5.147606 4.265768 13 H 2.819995 2.686971 2.531193 3.903274 3.618651 14 H 3.036861 2.493301 3.369234 4.035475 3.902469 15 H 3.203176 3.717069 3.173108 4.091296 2.256462 16 H 4.212998 4.083752 4.809228 5.020978 3.872792 17 H 4.728633 4.976998 5.123363 5.509693 3.606280 18 H 4.694268 4.831889 5.556160 5.048244 3.797676 19 H 4.253511 4.775008 4.914751 4.571639 2.646563 20 H 2.971521 3.393354 3.944443 2.805045 2.420906 21 H 2.749564 2.599469 3.786676 3.036332 3.045578 11 12 13 14 15 11 C 0.000000 12 H 1.097662 0.000000 13 H 1.096679 1.768357 0.000000 14 H 1.097542 1.766208 1.773733 0.000000 15 H 2.135676 2.484983 2.485429 3.066888 0.000000 16 H 2.544941 2.623053 3.628959 2.462527 2.989743 17 H 3.168870 3.066980 4.095709 3.640275 2.366007 18 H 4.471770 4.858834 5.404116 4.354556 4.119965 19 H 4.375371 4.825946 5.116755 4.646836 3.215130 20 H 4.530854 5.396905 5.023196 4.424633 4.105089 21 H 3.476855 4.305918 4.123250 3.032244 3.879873 16 17 18 19 20 16 H 0.000000 17 H 1.761838 0.000000 18 H 2.413690 2.731973 0.000000 19 H 3.051427 2.444627 1.768119 0.000000 20 H 3.896709 4.261965 2.692699 2.475021 0.000000 21 H 2.779210 3.830210 2.482092 3.064970 1.769888 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691152 -1.296823 -0.410969 2 6 0 -1.897533 -0.435231 -0.019927 3 6 0 -1.309597 0.986201 0.036202 4 6 0 0.176514 0.836168 0.486108 5 6 0 0.460991 -0.718434 0.432844 6 6 0 1.856271 -1.151159 -0.022309 7 1 0 2.066708 -0.826616 -1.048165 8 1 0 2.643741 -0.745754 0.625870 9 1 0 1.947107 -2.244698 -0.000325 10 1 0 0.318673 -1.094813 1.457662 11 6 0 1.112103 1.714474 -0.352705 12 1 0 0.807764 2.767048 -0.286927 13 1 0 2.154303 1.653038 -0.016925 14 1 0 1.083011 1.435083 -1.413692 15 1 0 0.273888 1.159988 1.531719 16 1 0 -1.339446 1.424883 -0.971388 17 1 0 -1.880088 1.658373 0.689113 18 1 0 -2.743887 -0.521123 -0.713500 19 1 0 -2.258760 -0.740051 0.972610 20 1 0 -0.844909 -2.370362 -0.239347 21 1 0 -0.473681 -1.166171 -1.482172 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2419481 2.6403418 1.6650724 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.0646544065 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.56D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999366 -0.004036 -0.001000 -0.035368 Ang= -4.08 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999009 0.006845 0.001810 0.043934 Ang= 5.10 deg. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183817544 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0104 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 -0.000192354 0.001940190 -0.001126581 2 6 -0.001255395 -0.001316675 0.000518723 3 6 0.000980788 0.001152691 0.001065508 4 6 -0.002531258 -0.001654318 -0.001581852 5 6 0.000985033 -0.001712708 0.002644165 6 6 0.000204095 0.000220884 -0.000476231 7 1 0.000155627 -0.000179543 -0.000093313 8 1 -0.000218543 0.000523325 0.000448764 9 1 0.000128040 -0.000006735 0.000520404 10 1 0.000364035 0.000447766 -0.000192669 11 6 0.000575655 0.000540755 -0.000358882 12 1 -0.000473371 -0.000127456 -0.000186271 13 1 -0.000542577 0.000283008 0.000207151 14 1 0.000170510 -0.000153511 -0.000141006 15 1 0.000072454 0.000794549 -0.000282913 16 1 0.000142182 -0.000553405 0.000281662 17 1 0.000016297 0.000427428 -0.000743087 18 1 0.000590963 -0.000915903 -0.000594325 19 1 0.000120437 0.000406643 0.000126898 20 1 0.000952852 0.000089011 0.000248877 21 1 -0.000245469 -0.000205993 -0.000285021 ------------------------------------------------------------------- Cartesian Forces: Max 0.002644165 RMS 0.000820894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002993636 RMS 0.000425020 Search for a local minimum. Step number 9 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 7 9 DE= -9.04D-05 DEPred=-1.75D-04 R= 5.15D-01 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 6.1103D-01 1.5856D+00 Trust test= 5.15D-01 RLast= 5.29D-01 DXMaxT set to 6.11D-01 ITU= 1 -1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00009 0.00317 0.00329 0.00591 0.01923 Eigenvalues --- 0.02207 0.03408 0.03899 0.04016 0.04342 Eigenvalues --- 0.04991 0.05054 0.05167 0.05306 0.05335 Eigenvalues --- 0.05395 0.05517 0.05628 0.05690 0.05974 Eigenvalues --- 0.06793 0.06845 0.07244 0.08486 0.09453 Eigenvalues --- 0.10531 0.12521 0.15213 0.15996 0.16000 Eigenvalues --- 0.16003 0.16052 0.16328 0.16750 0.18317 Eigenvalues --- 0.22560 0.25882 0.26945 0.27777 0.28303 Eigenvalues --- 0.28878 0.29092 0.30582 0.31653 0.31879 Eigenvalues --- 0.31959 0.31967 0.31985 0.32011 0.32067 Eigenvalues --- 0.32138 0.32170 0.32195 0.32236 0.32492 Eigenvalues --- 0.33384 0.52274 RFO step: Lambda=-1.23461852D-04 EMin= 9.00727163D-05 Quartic linear search produced a step of 0.99047. Iteration 1 RMS(Cart)= 0.10821608 RMS(Int)= 0.00405734 Iteration 2 RMS(Cart)= 0.00579094 RMS(Int)= 0.00109751 Iteration 3 RMS(Cart)= 0.00001156 RMS(Int)= 0.00109750 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89727 0.00053 0.00118 0.00150 0.00399 2.90126 R2 2.91164 0.00003 -0.00445 -0.00176 -0.00598 2.90567 R3 2.07490 -0.00097 0.00059 -0.00124 -0.00065 2.07425 R4 2.08028 -0.00019 0.00049 0.00009 0.00058 2.08086 R5 2.90876 0.00049 0.00548 0.00400 0.01012 2.91888 R6 2.07417 -0.00123 0.00051 -0.00167 -0.00116 2.07301 R7 2.07743 -0.00035 -0.00014 -0.00040 -0.00054 2.07689 R8 2.94788 0.00002 0.00623 0.00371 0.00897 2.95686 R9 2.07747 -0.00042 -0.00040 -0.00105 -0.00144 2.07603 R10 2.07317 -0.00085 0.00011 -0.00119 -0.00107 2.07209 R11 2.98825 -0.00299 -0.00946 -0.00915 -0.01979 2.96846 R12 2.89711 0.00008 0.00082 0.00115 0.00197 2.89908 R13 2.07667 -0.00082 0.00150 -0.00101 0.00049 2.07717 R14 2.89148 -0.00026 -0.00125 -0.00067 -0.00192 2.88956 R15 2.08056 -0.00058 0.00288 0.00024 0.00312 2.08368 R16 2.07181 -0.00006 -0.00022 -0.00039 -0.00061 2.07120 R17 2.07405 -0.00062 0.00092 -0.00047 0.00045 2.07450 R18 2.07402 -0.00044 0.00004 -0.00048 -0.00044 2.07358 R19 2.07428 -0.00044 0.00009 -0.00049 -0.00040 2.07388 R20 2.07242 -0.00055 0.00049 -0.00055 -0.00006 2.07236 R21 2.07405 -0.00011 0.00040 -0.00010 0.00030 2.07436 A1 1.81084 -0.00075 -0.00460 -0.00754 -0.01446 1.79638 A2 1.98166 0.00029 -0.00101 -0.00081 -0.00101 1.98065 A3 1.91446 0.00043 -0.00118 0.00513 0.00451 1.91897 A4 1.96724 0.00002 0.00406 0.00026 0.00561 1.97285 A5 1.91839 0.00029 0.00065 0.00262 0.00328 1.92168 A6 1.87109 -0.00024 0.00191 0.00056 0.00206 1.87315 A7 1.80052 -0.00014 0.00607 0.00073 0.00503 1.80554 A8 1.98405 -0.00022 0.00288 -0.00116 0.00238 1.98643 A9 1.91029 0.00038 -0.00742 0.00087 -0.00620 1.90409 A10 1.97125 -0.00006 -0.00052 -0.00209 -0.00148 1.96976 A11 1.92692 0.00013 -0.00184 0.00178 -0.00018 1.92674 A12 1.87071 -0.00006 0.00049 0.00004 0.00023 1.87094 A13 1.86041 -0.00083 0.00963 -0.00063 0.00372 1.86413 A14 1.90149 0.00041 -0.00257 0.00408 0.00325 1.90474 A15 1.97021 0.00034 -0.00624 -0.00331 -0.00818 1.96203 A16 1.90560 0.00030 -0.00092 0.00126 0.00162 1.90722 A17 1.96349 0.00010 0.00082 0.00051 0.00324 1.96673 A18 1.86174 -0.00028 -0.00087 -0.00159 -0.00337 1.85837 A19 1.82991 0.00071 -0.00208 -0.00036 -0.00714 1.82277 A20 1.94817 -0.00014 -0.00553 -0.00278 -0.00640 1.94177 A21 1.90762 -0.00015 0.00853 0.00441 0.01386 1.92148 A22 2.02084 -0.00071 -0.00762 -0.00429 -0.01049 2.01035 A23 1.88157 0.00003 0.00788 0.00483 0.01392 1.89549 A24 1.87308 0.00027 0.00033 -0.00102 -0.00179 1.87129 A25 1.82655 0.00052 -0.00225 -0.00339 -0.00992 1.81662 A26 1.99633 -0.00030 0.00992 0.00262 0.01457 2.01090 A27 1.85957 0.00010 -0.00810 -0.00039 -0.00789 1.85168 A28 2.03991 -0.00051 0.00034 -0.00004 0.00226 2.04217 A29 1.85613 0.00009 -0.00202 0.00189 0.00038 1.85651 A30 1.87348 0.00017 0.00047 -0.00069 -0.00122 1.87226 A31 1.94943 0.00037 0.00036 0.00052 0.00089 1.95031 A32 1.95425 -0.00039 0.00034 -0.00134 -0.00100 1.95326 A33 1.92975 -0.00037 0.00204 0.00040 0.00244 1.93219 A34 1.88130 -0.00008 0.00008 -0.00035 -0.00027 1.88103 A35 1.87319 0.00012 -0.00119 0.00036 -0.00083 1.87235 A36 1.87216 0.00038 -0.00183 0.00046 -0.00137 1.87079 A37 1.92557 -0.00036 0.00100 -0.00032 0.00068 1.92625 A38 1.96095 -0.00035 0.00220 0.00000 0.00221 1.96316 A39 1.94647 0.00038 -0.00062 0.00024 -0.00038 1.94609 A40 1.87429 0.00036 -0.00154 0.00034 -0.00120 1.87309 A41 1.86992 0.00010 -0.00158 0.00006 -0.00152 1.86840 A42 1.88274 -0.00009 0.00031 -0.00031 0.00000 1.88275 D1 0.72748 0.00038 -0.01002 0.00842 -0.00308 0.72440 D2 2.86835 0.00010 -0.00504 0.00571 -0.00017 2.86818 D3 -1.32391 0.00014 -0.00777 0.00561 -0.00270 -1.32661 D4 2.86902 0.00007 -0.00872 0.00319 -0.00644 2.86258 D5 -1.27329 -0.00022 -0.00373 0.00048 -0.00353 -1.27682 D6 0.81763 -0.00018 -0.00646 0.00038 -0.00606 0.81157 D7 -1.32138 0.00025 -0.00778 0.00701 -0.00128 -1.32267 D8 0.81949 -0.00003 -0.00279 0.00430 0.00163 0.82112 D9 2.91041 0.00001 -0.00552 0.00419 -0.00090 2.90951 D10 -0.62377 -0.00041 -0.05223 -0.03702 -0.08846 -0.71224 D11 -2.87813 0.00006 -0.05785 -0.03611 -0.09376 -2.97189 D12 1.33810 -0.00005 -0.05880 -0.03652 -0.09534 1.24276 D13 -2.77481 -0.00028 -0.05027 -0.03119 -0.08084 -2.85565 D14 1.25402 0.00019 -0.05589 -0.03028 -0.08614 1.16788 D15 -0.81294 0.00008 -0.05684 -0.03069 -0.08772 -0.90066 D16 1.42235 -0.00019 -0.05576 -0.03388 -0.08944 1.33291 D17 -0.83201 0.00029 -0.06138 -0.03296 -0.09473 -0.92674 D18 -2.89896 0.00018 -0.06233 -0.03338 -0.09632 -2.99528 D19 -0.55089 -0.00050 0.06717 0.02310 0.09066 -0.46023 D20 1.50333 -0.00038 0.06999 0.02635 0.09630 1.59963 D21 -2.71511 -0.00025 0.06328 0.02504 0.08922 -2.62589 D22 -2.70028 -0.00010 0.05998 0.02519 0.08525 -2.61503 D23 -0.64607 0.00002 0.06281 0.02845 0.09090 -0.55517 D24 1.41868 0.00014 0.05610 0.02713 0.08382 1.50249 D25 1.48877 -0.00007 0.06101 0.02530 0.08609 1.57486 D26 -2.74020 0.00004 0.06383 0.02855 0.09173 -2.64847 D27 -0.67545 0.00017 0.05712 0.02724 0.08465 -0.59080 D28 0.16654 0.00028 -0.09685 -0.04498 -0.14161 0.02493 D29 2.36735 -0.00020 -0.11126 -0.05226 -0.16314 2.20421 D30 -1.84655 -0.00004 -0.10876 -0.05240 -0.16044 -2.00699 D31 -1.88496 0.00010 -0.09861 -0.05010 -0.14835 -2.03331 D32 0.31585 -0.00038 -0.11302 -0.05738 -0.16988 0.14597 D33 2.38513 -0.00023 -0.11051 -0.05752 -0.16717 2.21796 D34 2.33491 0.00019 -0.09742 -0.04926 -0.14721 2.18770 D35 -1.74746 -0.00029 -0.11183 -0.05655 -0.16874 -1.91621 D36 0.32182 -0.00013 -0.10933 -0.05669 -0.16603 0.15578 D37 0.27893 0.00020 0.09087 0.05028 0.14096 0.41989 D38 2.50691 -0.00014 0.10243 0.05088 0.15365 2.66056 D39 -1.68541 -0.00017 0.10173 0.05139 0.15380 -1.53161 D40 -1.87593 0.00029 0.10452 0.05684 0.16084 -1.71509 D41 0.35206 -0.00005 0.11608 0.05745 0.17353 0.52559 D42 2.44292 -0.00008 0.11538 0.05796 0.17367 2.61660 D43 2.31005 0.00038 0.10315 0.05735 0.15971 2.46977 D44 -1.74515 0.00004 0.11471 0.05795 0.17240 -1.57274 D45 0.34572 0.00001 0.11401 0.05847 0.17255 0.51827 D46 1.00534 -0.00007 -0.00603 0.00084 -0.00363 1.00171 D47 3.09621 -0.00010 -0.00583 0.00105 -0.00322 3.09299 D48 -1.07059 -0.00019 -0.00431 0.00083 -0.00192 -1.07251 D49 3.09695 0.00024 -0.01891 -0.00497 -0.02546 3.07148 D50 -1.09537 0.00021 -0.01872 -0.00476 -0.02506 -1.12042 D51 1.02102 0.00012 -0.01719 -0.00498 -0.02376 0.99726 D52 -1.08443 0.00002 -0.01345 -0.00229 -0.01571 -1.10015 D53 1.00644 -0.00001 -0.01325 -0.00207 -0.01531 0.99113 D54 3.12282 -0.00010 -0.01173 -0.00230 -0.01400 3.10882 D55 1.06453 0.00005 -0.00682 -0.00908 -0.01713 1.04741 D56 -3.10676 -0.00006 -0.00621 -0.01011 -0.01756 -3.12431 D57 -1.02017 -0.00009 -0.00692 -0.01015 -0.01829 -1.03847 D58 -1.07801 0.00003 -0.01274 -0.00658 -0.01813 -1.09613 D59 1.03389 -0.00008 -0.01214 -0.00761 -0.01855 1.01533 D60 3.12047 -0.00011 -0.01284 -0.00765 -0.01929 3.10118 D61 3.12359 0.00011 -0.01071 -0.00848 -0.01915 3.10444 D62 -1.04771 -0.00000 -0.01010 -0.00951 -0.01958 -1.06728 D63 1.03888 -0.00003 -0.01081 -0.00954 -0.02032 1.01856 Item Value Threshold Converged? Maximum Force 0.002994 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.398276 0.001800 NO RMS Displacement 0.108365 0.001200 NO Predicted change in Energy=-9.061397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146822 0.151867 -0.024660 2 6 0 0.017523 0.067595 1.502844 3 6 0 1.458211 -0.237104 1.969085 4 6 0 2.172844 -0.966105 0.783275 5 6 0 1.091251 -1.015740 -0.354809 6 6 0 1.600939 -1.053870 -1.795948 7 1 0 2.163016 -0.148429 -2.051946 8 1 0 2.255191 -1.916715 -1.976429 9 1 0 0.763976 -1.128329 -2.501640 10 1 0 0.508051 -1.936773 -0.189326 11 6 0 3.483943 -0.263608 0.407684 12 1 0 4.151755 -0.211138 1.276975 13 1 0 4.026202 -0.786145 -0.389528 14 1 0 3.307024 0.767401 0.075007 15 1 0 2.426518 -1.996160 1.071122 16 1 0 1.976498 0.708617 2.178560 17 1 0 1.482780 -0.817784 2.898885 18 1 0 -0.396725 0.973192 1.962932 19 1 0 -0.652732 -0.764086 1.761614 20 1 0 -0.815218 0.087669 -0.549245 21 1 0 0.612761 1.107878 -0.310076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535282 0.000000 3 C 2.417862 1.544604 0.000000 4 C 2.450997 2.496342 1.564701 0.000000 5 C 1.537612 2.403618 2.478188 1.570841 0.000000 6 C 2.589540 3.827129 3.855250 2.643325 1.529091 7 H 2.874909 4.157684 4.083295 2.950791 2.186592 8 H 3.540290 4.588026 4.361576 2.920001 2.190015 9 H 2.855733 4.245388 4.611250 3.577973 2.174551 10 H 2.126034 2.668623 2.906960 2.158630 1.102637 11 C 3.390563 3.650361 2.557786 1.534129 2.621464 12 H 4.226762 4.149769 2.781164 2.174811 3.560448 13 H 4.007816 4.514361 3.529743 2.200634 2.944123 14 H 3.221132 3.653664 2.831019 2.189303 2.876453 15 H 3.318400 3.201363 2.199599 1.099191 2.185735 16 H 2.917510 2.169121 1.098586 2.188623 3.189832 17 H 3.357399 2.209028 1.096505 2.230246 3.283140 18 H 2.218229 1.096991 2.214868 3.428579 3.397329 19 H 2.160795 1.099044 2.185597 2.996972 2.753916 20 H 1.097648 2.214708 3.408216 3.437232 2.211321 21 H 1.101144 2.173287 2.778189 2.816146 2.177317 6 7 8 9 10 6 C 0.000000 7 H 1.096033 0.000000 8 H 1.097781 1.772297 0.000000 9 H 1.097293 1.766279 1.766670 0.000000 10 H 2.134282 3.066992 2.499327 2.462900 0.000000 11 C 3.004365 2.794261 3.150648 4.075552 3.465809 12 H 4.081631 3.878238 4.134076 5.157152 4.290039 13 H 2.816309 2.577165 2.633044 3.901311 3.706941 14 H 3.119010 2.582911 3.538251 4.086562 3.900856 15 H 3.128831 3.638282 3.053396 4.035072 2.296251 16 H 4.363957 4.320475 4.922802 5.171930 3.842046 17 H 4.702250 5.041972 5.056971 5.456995 3.426263 18 H 4.714745 4.891784 5.559028 5.069124 3.730782 19 H 4.221286 4.780242 4.874171 4.507225 2.555148 20 H 2.948761 3.344208 3.934695 2.790045 2.445189 21 H 2.803117 2.648718 3.823934 3.134716 3.048844 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.096648 1.767379 0.000000 14 H 1.097704 1.765173 1.773842 0.000000 15 H 2.135424 2.491008 2.481255 3.066726 0.000000 16 H 2.520639 2.527954 3.609804 2.489717 2.957154 17 H 3.243123 3.181515 4.157362 3.716849 2.370639 18 H 4.359823 4.749931 5.309578 4.162255 4.193219 19 H 4.381289 4.860424 5.149789 4.568344 3.387708 20 H 4.418359 5.300489 4.922236 4.224287 4.180524 21 H 3.261876 4.096707 3.904512 2.742857 3.851295 16 17 18 19 20 16 H 0.000000 17 H 1.758558 0.000000 18 H 2.397641 2.759737 0.000000 19 H 3.042294 2.420058 1.767542 0.000000 20 H 3.952237 4.241490 2.696353 2.468189 0.000000 21 H 2.865745 3.842205 2.490736 3.065554 1.771201 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530116 -1.298092 -0.503511 2 6 0 -1.831415 -0.623252 -0.047111 3 6 0 -1.416509 0.849023 0.167505 4 6 0 0.112845 0.844479 0.498177 5 6 0 0.525862 -0.669094 0.420353 6 6 0 1.978261 -0.974500 0.052412 7 1 0 2.226312 -0.616243 -0.953277 8 1 0 2.684509 -0.514422 0.755735 9 1 0 2.163254 -2.055975 0.067965 10 1 0 0.346110 -1.092202 1.422589 11 6 0 0.887043 1.781401 -0.437957 12 1 0 0.488805 2.801905 -0.371846 13 1 0 1.954711 1.831042 -0.192483 14 1 0 0.796543 1.467833 -1.486020 15 1 0 0.278284 1.200771 1.524776 16 1 0 -1.584889 1.409760 -0.762072 17 1 0 -2.015108 1.343519 0.941763 18 1 0 -2.660148 -0.733247 -0.757388 19 1 0 -2.155429 -1.072146 0.902314 20 1 0 -0.559509 -2.393449 -0.439012 21 1 0 -0.319265 -1.036933 -1.552250 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2615408 2.6197020 1.6921572 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.5100967991 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.63D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998652 -0.006732 -0.002232 -0.051411 Ang= -5.95 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183893806 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000426506 0.002243177 -0.000028547 2 6 -0.000574943 -0.001166259 -0.000413467 3 6 0.000557399 0.001380303 0.000873991 4 6 -0.001320416 -0.001693359 -0.000189275 5 6 -0.000126878 -0.002640355 0.001523303 6 6 0.000580537 0.000638622 -0.000742402 7 1 0.000344776 -0.000005502 -0.000084163 8 1 -0.000060847 0.000542159 0.000653280 9 1 -0.000062061 0.000058738 0.000576367 10 1 0.000931211 0.000572735 -0.000135346 11 6 0.000662239 0.000868552 -0.000670831 12 1 -0.000521177 -0.000257044 -0.000037640 13 1 -0.000792050 0.000078597 0.000063238 14 1 0.000161675 -0.000084401 -0.000300187 15 1 -0.000608656 0.000884491 -0.000115735 16 1 0.000245136 -0.000728134 0.000273527 17 1 0.000108890 -0.000001931 -0.000748393 18 1 0.000481167 -0.000697165 -0.000548545 19 1 0.000112324 0.000593341 0.000290714 20 1 0.000790827 -0.000145711 0.000165821 21 1 -0.000482647 -0.000440855 -0.000405709 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640355 RMS 0.000751613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002379912 RMS 0.000430493 Search for a local minimum. Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -7.63D-05 DEPred=-9.06D-05 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 7.87D-01 DXNew= 1.0276D+00 2.3617D+00 Trust test= 8.42D-01 RLast= 7.87D-01 DXMaxT set to 1.03D+00 ITU= 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00031 0.00317 0.00328 0.00596 0.01932 Eigenvalues --- 0.02168 0.03409 0.03881 0.04041 0.04383 Eigenvalues --- 0.04921 0.05037 0.05175 0.05279 0.05308 Eigenvalues --- 0.05403 0.05505 0.05622 0.05743 0.05956 Eigenvalues --- 0.06645 0.06881 0.07165 0.08078 0.09198 Eigenvalues --- 0.10425 0.12387 0.15228 0.15999 0.16001 Eigenvalues --- 0.16004 0.16054 0.16278 0.16918 0.18164 Eigenvalues --- 0.21727 0.23192 0.26011 0.27604 0.28520 Eigenvalues --- 0.28896 0.29089 0.30324 0.31663 0.31929 Eigenvalues --- 0.31960 0.31967 0.31984 0.32036 0.32075 Eigenvalues --- 0.32138 0.32157 0.32195 0.32240 0.32444 Eigenvalues --- 0.33427 0.36078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-1.59418425D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.76261 0.23739 Iteration 1 RMS(Cart)= 0.02888445 RMS(Int)= 0.00028801 Iteration 2 RMS(Cart)= 0.00038246 RMS(Int)= 0.00014009 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90126 0.00005 -0.00095 0.00164 0.00053 2.90179 R2 2.90567 0.00038 0.00142 0.00252 0.00394 2.90960 R3 2.07425 -0.00076 0.00015 -0.00235 -0.00220 2.07206 R4 2.08086 -0.00048 -0.00014 -0.00126 -0.00140 2.07946 R5 2.91888 0.00044 -0.00240 0.00279 0.00030 2.91918 R6 2.07301 -0.00099 0.00028 -0.00277 -0.00249 2.07052 R7 2.07689 -0.00045 0.00013 -0.00140 -0.00127 2.07562 R8 2.95686 -0.00036 -0.00213 -0.00013 -0.00216 2.95470 R9 2.07603 -0.00046 0.00034 -0.00138 -0.00103 2.07499 R10 2.07209 -0.00063 0.00025 -0.00187 -0.00162 2.07047 R11 2.96846 -0.00238 0.00470 -0.01244 -0.00760 2.96086 R12 2.89908 0.00009 -0.00047 0.00171 0.00124 2.90033 R13 2.07717 -0.00100 -0.00012 -0.00171 -0.00183 2.07534 R14 2.88956 -0.00014 0.00046 0.00098 0.00144 2.89100 R15 2.08368 -0.00099 -0.00074 -0.00153 -0.00227 2.08141 R16 2.07120 0.00019 0.00014 -0.00021 -0.00006 2.07114 R17 2.07450 -0.00057 -0.00011 -0.00142 -0.00152 2.07298 R18 2.07358 -0.00033 0.00010 -0.00114 -0.00103 2.07255 R19 2.07388 -0.00036 0.00010 -0.00122 -0.00112 2.07275 R20 2.07236 -0.00048 0.00001 -0.00125 -0.00123 2.07113 R21 2.07436 -0.00001 -0.00007 -0.00062 -0.00069 2.07367 A1 1.79638 -0.00075 0.00343 -0.00018 0.00348 1.79986 A2 1.98065 0.00046 0.00024 0.00040 0.00056 1.98120 A3 1.91897 0.00035 -0.00107 0.00191 0.00080 1.91976 A4 1.97285 0.00001 -0.00133 -0.00157 -0.00307 1.96978 A5 1.92168 0.00020 -0.00078 0.00008 -0.00066 1.92101 A6 1.87315 -0.00026 -0.00049 -0.00052 -0.00097 1.87218 A7 1.80554 0.00015 -0.00119 0.00168 0.00070 1.80625 A8 1.98643 -0.00033 -0.00057 -0.00256 -0.00317 1.98327 A9 1.90409 0.00035 0.00147 0.00198 0.00337 1.90746 A10 1.96976 -0.00006 0.00035 -0.00064 -0.00046 1.96931 A11 1.92674 -0.00004 0.00004 -0.00060 -0.00052 1.92622 A12 1.87094 -0.00006 -0.00005 0.00023 0.00022 1.87116 A13 1.86413 -0.00073 -0.00088 -0.00286 -0.00308 1.86105 A14 1.90474 0.00045 -0.00077 0.00543 0.00444 1.90919 A15 1.96203 0.00044 0.00194 -0.00153 0.00021 1.96224 A16 1.90722 0.00023 -0.00038 0.00241 0.00183 1.90904 A17 1.96673 -0.00015 -0.00077 -0.00299 -0.00397 1.96276 A18 1.85837 -0.00019 0.00080 0.00004 0.00095 1.85932 A19 1.82277 0.00067 0.00169 0.00480 0.00711 1.82987 A20 1.94177 0.00020 0.00152 -0.00086 0.00040 1.94217 A21 1.92148 -0.00028 -0.00329 -0.00216 -0.00555 1.91594 A22 2.01035 -0.00104 0.00249 -0.00478 -0.00247 2.00788 A23 1.89549 -0.00003 -0.00330 0.00343 -0.00001 1.89548 A24 1.87129 0.00048 0.00043 -0.00035 0.00021 1.87150 A25 1.81662 0.00040 0.00236 0.00229 0.00514 1.82177 A26 2.01090 -0.00017 -0.00346 -0.00586 -0.00955 2.00135 A27 1.85168 0.00012 0.00187 0.00343 0.00518 1.85686 A28 2.04217 -0.00064 -0.00054 -0.00357 -0.00438 2.03779 A29 1.85651 -0.00005 -0.00009 0.00495 0.00478 1.86129 A30 1.87226 0.00041 0.00029 0.00023 0.00067 1.87293 A31 1.95031 0.00039 -0.00021 0.00176 0.00155 1.95186 A32 1.95326 -0.00065 0.00024 -0.00148 -0.00124 1.95201 A33 1.93219 -0.00053 -0.00058 -0.00184 -0.00242 1.92976 A34 1.88103 -0.00002 0.00007 -0.00114 -0.00108 1.87995 A35 1.87235 0.00023 0.00020 0.00107 0.00127 1.87362 A36 1.87079 0.00064 0.00032 0.00176 0.00208 1.87287 A37 1.92625 -0.00050 -0.00016 -0.00146 -0.00162 1.92463 A38 1.96316 -0.00075 -0.00052 -0.00230 -0.00283 1.96033 A39 1.94609 0.00049 0.00009 0.00224 0.00233 1.94842 A40 1.87309 0.00062 0.00029 0.00137 0.00165 1.87474 A41 1.86840 0.00021 0.00036 0.00157 0.00193 1.87033 A42 1.88275 -0.00002 -0.00000 -0.00125 -0.00125 1.88150 D1 0.72440 0.00016 0.00073 -0.00728 -0.00630 0.71809 D2 2.86818 0.00000 0.00004 -0.00838 -0.00819 2.85999 D3 -1.32661 -0.00004 0.00064 -0.00834 -0.00759 -1.33421 D4 2.86258 -0.00007 0.00153 -0.00909 -0.00744 2.85514 D5 -1.27682 -0.00022 0.00084 -0.01019 -0.00932 -1.28614 D6 0.81157 -0.00026 0.00144 -0.01016 -0.00873 0.80284 D7 -1.32267 0.00016 0.00030 -0.00813 -0.00774 -1.33040 D8 0.82112 0.00000 -0.00039 -0.00923 -0.00962 0.81150 D9 2.90951 -0.00004 0.00021 -0.00919 -0.00903 2.90049 D10 -0.71224 -0.00013 0.02100 0.00564 0.02651 -0.68572 D11 -2.97189 0.00051 0.02226 0.01265 0.03485 -2.93703 D12 1.24276 0.00002 0.02263 0.01341 0.03603 1.27879 D13 -2.85565 -0.00021 0.01919 0.00613 0.02525 -2.83041 D14 1.16788 0.00043 0.02045 0.01314 0.03359 1.20147 D15 -0.90066 -0.00006 0.02082 0.01390 0.03476 -0.86590 D16 1.33291 -0.00003 0.02123 0.00779 0.02899 1.36189 D17 -0.92674 0.00061 0.02249 0.01480 0.03733 -0.88942 D18 -2.99528 0.00012 0.02287 0.01556 0.03850 -2.95678 D19 -0.46023 -0.00049 -0.02152 0.00485 -0.01664 -0.47687 D20 1.59963 -0.00039 -0.02286 0.00897 -0.01385 1.58578 D21 -2.62589 -0.00007 -0.02118 0.01161 -0.00964 -2.63553 D22 -2.61503 -0.00015 -0.02024 0.00723 -0.01297 -2.62800 D23 -0.55517 -0.00005 -0.02158 0.01135 -0.01019 -0.56536 D24 1.50249 0.00027 -0.01990 0.01399 -0.00597 1.49652 D25 1.57486 -0.00002 -0.02044 0.00778 -0.01259 1.56227 D26 -2.64847 0.00008 -0.02178 0.01190 -0.00980 -2.65827 D27 -0.59080 0.00040 -0.02009 0.01454 -0.00558 -0.59639 D28 0.02493 0.00023 0.03362 -0.00183 0.03176 0.05669 D29 2.20421 -0.00049 0.03873 -0.00503 0.03364 2.23785 D30 -2.00699 0.00005 0.03809 -0.00739 0.03060 -1.97639 D31 -2.03331 -0.00001 0.03522 -0.00793 0.02726 -2.00605 D32 0.14597 -0.00073 0.04033 -0.01113 0.02914 0.17511 D33 2.21796 -0.00019 0.03969 -0.01349 0.02609 2.24406 D34 2.18770 0.00018 0.03495 -0.00771 0.02733 2.21503 D35 -1.91621 -0.00055 0.04006 -0.01091 0.02921 -1.88700 D36 0.15578 -0.00001 0.03942 -0.01327 0.02616 0.18195 D37 0.41989 0.00008 -0.03346 -0.00189 -0.03539 0.38451 D38 2.66056 -0.00027 -0.03648 -0.01035 -0.04692 2.61364 D39 -1.53161 -0.00020 -0.03651 -0.00857 -0.04522 -1.57683 D40 -1.71509 -0.00002 -0.03818 -0.00139 -0.03952 -1.75460 D41 0.52559 -0.00037 -0.04119 -0.00986 -0.05105 0.47453 D42 2.61660 -0.00030 -0.04123 -0.00808 -0.04935 2.56724 D43 2.46977 0.00008 -0.03792 -0.00031 -0.03814 2.43163 D44 -1.57274 -0.00027 -0.04093 -0.00878 -0.04968 -1.62242 D45 0.51827 -0.00020 -0.04096 -0.00700 -0.04798 0.47029 D46 1.00171 0.00005 0.00086 0.00359 0.00427 1.00598 D47 3.09299 0.00000 0.00077 0.00279 0.00337 3.09636 D48 -1.07251 -0.00020 0.00046 0.00115 0.00142 -1.07109 D49 3.07148 0.00034 0.00604 0.00590 0.01213 3.08362 D50 -1.12042 0.00029 0.00595 0.00510 0.01124 -1.10919 D51 0.99726 0.00009 0.00564 0.00345 0.00929 1.00655 D52 -1.10015 -0.00002 0.00373 0.00696 0.01068 -1.08946 D53 0.99113 -0.00007 0.00363 0.00616 0.00979 1.00092 D54 3.10882 -0.00027 0.00332 0.00452 0.00784 3.11665 D55 1.04741 -0.00005 0.00407 -0.00866 -0.00442 1.04299 D56 -3.12431 -0.00026 0.00417 -0.00994 -0.00559 -3.12991 D57 -1.03847 -0.00024 0.00434 -0.00994 -0.00542 -1.04388 D58 -1.09613 0.00010 0.00430 -0.00343 0.00070 -1.09543 D59 1.01533 -0.00011 0.00440 -0.00470 -0.00047 1.01486 D60 3.10118 -0.00009 0.00458 -0.00470 -0.00029 3.10088 D61 3.10444 0.00027 0.00455 -0.00771 -0.00317 3.10127 D62 -1.06728 0.00007 0.00465 -0.00898 -0.00434 -1.07162 D63 1.01856 0.00008 0.00482 -0.00898 -0.00416 1.01440 Item Value Threshold Converged? Maximum Force 0.002380 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.095118 0.001800 NO RMS Displacement 0.028881 0.001200 NO Predicted change in Energy=-8.190628D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.126141 0.134008 -0.022699 2 6 0 0.013364 0.066702 1.507234 3 6 0 1.462440 -0.213223 1.963425 4 6 0 2.163739 -0.968444 0.787612 5 6 0 1.090978 -1.019468 -0.353222 6 6 0 1.614048 -1.022313 -1.790872 7 1 0 2.161077 -0.102519 -2.027422 8 1 0 2.286587 -1.868319 -1.978807 9 1 0 0.783583 -1.101250 -2.502876 10 1 0 0.521881 -1.951499 -0.209673 11 6 0 3.488314 -0.294604 0.404193 12 1 0 4.156816 -0.248918 1.272587 13 1 0 4.016802 -0.836479 -0.388446 14 1 0 3.333358 0.735868 0.060290 15 1 0 2.398552 -1.996600 1.093957 16 1 0 1.978215 0.739205 2.143835 17 1 0 1.503696 -0.773191 2.904264 18 1 0 -0.406340 0.973364 1.957025 19 1 0 -0.643263 -0.768405 1.786265 20 1 0 -0.838079 0.043391 -0.536849 21 1 0 0.568721 1.094924 -0.325444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535560 0.000000 3 C 2.418875 1.544762 0.000000 4 C 2.454345 2.492688 1.563558 0.000000 5 C 1.539695 2.408799 2.480901 1.566819 0.000000 6 C 2.584063 3.824349 3.843483 2.636976 1.529852 7 H 2.866325 4.139456 4.053049 2.945207 2.188344 8 H 3.535986 4.589590 4.354280 2.911691 2.189191 9 H 2.847695 4.247156 4.604051 3.570683 2.173060 10 H 2.130941 2.698054 2.937450 2.157932 1.101435 11 C 3.416160 3.663676 2.557732 1.534787 2.616549 12 H 4.250969 4.162075 2.781761 2.173770 3.554767 13 H 4.026520 4.520714 3.527678 2.198721 2.931753 14 H 3.264255 3.682905 2.832495 2.191275 2.877579 15 H 3.309118 3.180744 2.193790 1.098221 2.181482 16 H 2.913814 2.172133 1.098039 2.188566 3.180474 17 H 3.359729 2.208665 1.095648 2.225757 3.292750 18 H 2.215257 1.095673 2.213678 3.426871 3.398615 19 H 2.163026 1.098372 2.184857 2.986065 2.765507 20 H 1.096486 2.214447 3.407288 3.433499 2.210123 21 H 1.100405 2.173563 2.783686 2.835571 2.178113 6 7 8 9 10 6 C 0.000000 7 H 1.096000 0.000000 8 H 1.096975 1.770922 0.000000 9 H 1.096747 1.766638 1.766936 0.000000 10 H 2.134574 3.067556 2.500188 2.459713 0.000000 11 C 2.976700 2.776906 3.098293 4.051827 3.452804 12 H 4.055686 3.859334 4.085557 5.134130 4.278858 13 H 2.788290 2.582374 2.566630 3.872290 3.672833 14 H 3.077990 2.536863 3.469212 4.055388 3.898618 15 H 3.144347 3.658817 3.077478 4.043140 2.285471 16 H 4.326370 4.259262 4.887786 5.138710 3.860025 17 H 4.703035 5.020306 5.065235 5.464736 3.471163 18 H 4.702279 4.860552 5.551377 5.060697 3.756461 19 H 4.237432 4.780369 4.895876 4.532483 2.596351 20 H 2.953172 3.352317 3.936675 2.793788 2.436415 21 H 2.779007 2.620342 3.803351 3.100089 3.048982 11 12 13 14 15 11 C 0.000000 12 H 1.096854 0.000000 13 H 1.095995 1.767444 0.000000 14 H 1.097339 1.765658 1.772212 0.000000 15 H 2.135450 2.485517 2.482364 3.067362 0.000000 16 H 2.524978 2.545930 3.612625 2.485474 2.960330 17 H 3.227709 3.158525 4.142662 3.703122 2.361082 18 H 4.380338 4.773345 5.323622 4.199923 4.175283 19 H 4.382299 4.855357 5.142977 4.588610 3.352669 20 H 4.440436 5.320571 4.936199 4.270478 4.158950 21 H 3.314692 4.151390 3.952664 2.814414 3.862707 16 17 18 19 20 16 H 0.000000 17 H 1.758057 0.000000 18 H 2.403296 2.756076 0.000000 19 H 3.045143 2.420615 1.766084 0.000000 20 H 3.949903 4.241695 2.696416 2.468568 0.000000 21 H 2.865405 3.846433 2.484993 3.065978 1.769039 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574588 -1.300741 -0.476140 2 6 0 -1.853695 -0.568312 -0.045583 3 6 0 -1.388864 0.893990 0.133012 4 6 0 0.130754 0.839198 0.496981 5 6 0 0.505058 -0.680770 0.429764 6 6 0 1.943199 -1.019023 0.032548 7 1 0 2.176936 -0.677177 -0.982205 8 1 0 2.672568 -0.564348 0.714197 9 1 0 2.104955 -2.103483 0.057735 10 1 0 0.338252 -1.091634 1.437993 11 6 0 0.956239 1.752699 -0.419348 12 1 0 0.591887 2.785253 -0.354781 13 1 0 2.018561 1.762269 -0.149931 14 1 0 0.879471 1.447387 -1.470558 15 1 0 0.279154 1.191355 1.526570 16 1 0 -1.517544 1.435562 -0.813472 17 1 0 -1.979691 1.431819 0.882750 18 1 0 -2.678520 -0.668029 -0.759879 19 1 0 -2.201753 -0.978410 0.912068 20 1 0 -0.639923 -2.390716 -0.376306 21 1 0 -0.352967 -1.082099 -1.531589 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2728702 2.6247576 1.6890574 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.6250557005 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.60D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999881 0.002667 0.001091 0.015138 Ang= 1.77 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183974711 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000339531 0.001062813 0.000638380 2 6 0.000261329 -0.001009373 -0.000620859 3 6 -0.000374947 0.000723013 0.000060329 4 6 0.000522423 -0.000465381 0.000661700 5 6 -0.001132115 -0.001112977 -0.000262013 6 6 0.000115572 0.000150999 -0.000480717 7 1 0.000131829 0.000022952 0.000056534 8 1 0.000050492 0.000069325 0.000269558 9 1 -0.000137012 -0.000002439 0.000153642 10 1 0.000400964 0.000319692 0.000021196 11 6 0.000427264 0.000269839 -0.000128041 12 1 -0.000149120 -0.000065085 0.000128741 13 1 -0.000316402 -0.000030782 -0.000028952 14 1 -0.000053772 0.000083425 -0.000115448 15 1 -0.000196185 0.000301668 -0.000232379 16 1 0.000135858 -0.000240935 0.000131089 17 1 0.000042472 -0.000026332 -0.000073200 18 1 0.000053361 -0.000054535 -0.000031369 19 1 -0.000090040 0.000194563 0.000207190 20 1 0.000097870 -0.000078112 -0.000082318 21 1 -0.000129371 -0.000112338 -0.000273063 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132115 RMS 0.000376482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000474818 RMS 0.000126484 Search for a local minimum. Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 DE= -8.09D-05 DEPred=-8.19D-05 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.7282D+00 5.9210D-01 Trust test= 9.88D-01 RLast= 1.97D-01 DXMaxT set to 1.03D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00317 0.00328 0.00600 0.01930 Eigenvalues --- 0.02154 0.03434 0.03907 0.04072 0.04378 Eigenvalues --- 0.04914 0.05049 0.05164 0.05282 0.05322 Eigenvalues --- 0.05414 0.05515 0.05604 0.05719 0.05968 Eigenvalues --- 0.06660 0.06884 0.07172 0.07928 0.09232 Eigenvalues --- 0.10387 0.12430 0.15295 0.15999 0.16001 Eigenvalues --- 0.16004 0.16051 0.16299 0.16992 0.17903 Eigenvalues --- 0.20322 0.24264 0.25994 0.27608 0.28495 Eigenvalues --- 0.28886 0.29088 0.30453 0.31650 0.31854 Eigenvalues --- 0.31959 0.31968 0.31975 0.31998 0.32058 Eigenvalues --- 0.32138 0.32156 0.32197 0.32245 0.32441 Eigenvalues --- 0.33335 0.34912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 RFO step: Lambda=-3.45089196D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62874 0.00112 -0.62986 Iteration 1 RMS(Cart)= 0.05148400 RMS(Int)= 0.00105993 Iteration 2 RMS(Cart)= 0.00137491 RMS(Int)= 0.00046024 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00046024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90179 -0.00021 0.00284 -0.00283 0.00054 2.90233 R2 2.90960 0.00007 -0.00129 -0.00040 -0.00161 2.90799 R3 2.07206 -0.00004 -0.00179 0.00156 -0.00023 2.07183 R4 2.07946 -0.00008 -0.00051 -0.00003 -0.00054 2.07893 R5 2.91918 -0.00016 0.00656 -0.00308 0.00374 2.92292 R6 2.07052 -0.00008 -0.00230 0.00186 -0.00044 2.07008 R7 2.07562 -0.00004 -0.00114 0.00035 -0.00079 2.07483 R8 2.95470 -0.00002 0.00429 -0.00029 0.00362 2.95832 R9 2.07499 -0.00012 -0.00156 0.00027 -0.00129 2.07370 R10 2.07047 -0.00005 -0.00169 0.00117 -0.00052 2.06995 R11 2.96086 0.00028 -0.01724 0.01147 -0.00624 2.95462 R12 2.90033 0.00007 0.00202 -0.00082 0.00121 2.90153 R13 2.07534 -0.00039 -0.00084 -0.00025 -0.00109 2.07425 R14 2.89100 0.00006 -0.00030 -0.00013 -0.00043 2.89057 R15 2.08141 -0.00047 0.00054 -0.00107 -0.00053 2.08088 R16 2.07114 0.00007 -0.00042 0.00032 -0.00010 2.07104 R17 2.07298 -0.00007 -0.00067 0.00062 -0.00005 2.07293 R18 2.07255 0.00000 -0.00093 0.00060 -0.00032 2.07223 R19 2.07275 0.00001 -0.00096 0.00065 -0.00031 2.07244 R20 2.07113 -0.00012 -0.00081 0.00032 -0.00049 2.07064 R21 2.07367 0.00012 -0.00024 0.00065 0.00041 2.07408 A1 1.79986 -0.00018 -0.00692 0.00227 -0.00549 1.79437 A2 1.98120 0.00009 -0.00029 -0.00015 -0.00012 1.98108 A3 1.91976 0.00023 0.00334 0.00105 0.00454 1.92431 A4 1.96978 -0.00010 0.00160 -0.00127 0.00086 1.97064 A5 1.92101 0.00007 0.00165 -0.00082 0.00078 1.92179 A6 1.87218 -0.00010 0.00069 -0.00096 -0.00043 1.87176 A7 1.80625 0.00025 0.00361 0.00212 0.00492 1.81116 A8 1.98327 -0.00015 -0.00049 0.00069 0.00043 1.98369 A9 1.90746 0.00010 -0.00178 0.00005 -0.00149 1.90597 A10 1.96931 -0.00017 -0.00122 -0.00074 -0.00142 1.96788 A11 1.92622 0.00002 -0.00044 0.00024 -0.00028 1.92595 A12 1.87116 -0.00003 0.00028 -0.00219 -0.00206 1.86911 A13 1.86105 -0.00016 0.00040 0.00259 0.00073 1.86178 A14 1.90919 0.00017 0.00484 -0.00068 0.00491 1.91409 A15 1.96224 0.00009 -0.00502 0.00048 -0.00394 1.95830 A16 1.90904 0.00002 0.00217 -0.00154 0.00124 1.91029 A17 1.96276 -0.00003 -0.00046 -0.00075 -0.00051 1.96225 A18 1.85932 -0.00008 -0.00153 -0.00022 -0.00211 1.85721 A19 1.82987 0.00000 -0.00003 -0.00261 -0.00462 1.82525 A20 1.94217 0.00005 -0.00378 0.00135 -0.00160 1.94057 A21 1.91594 0.00001 0.00524 0.00174 0.00732 1.92325 A22 2.00788 -0.00009 -0.00816 0.00049 -0.00708 2.00080 A23 1.89548 -0.00008 0.00876 -0.00420 0.00507 1.90055 A24 1.87150 0.00010 -0.00100 0.00307 0.00163 1.87313 A25 1.82177 -0.00008 -0.00302 -0.00164 -0.00639 1.81538 A26 2.00135 -0.00000 0.00317 0.00249 0.00642 2.00778 A27 1.85686 0.00012 -0.00171 0.00125 -0.00017 1.85670 A28 2.03779 -0.00004 -0.00133 -0.00088 -0.00133 2.03645 A29 1.86129 -0.00003 0.00325 -0.00416 -0.00072 1.86057 A30 1.87293 0.00004 -0.00034 0.00260 0.00181 1.87475 A31 1.95186 0.00004 0.00153 -0.00102 0.00051 1.95238 A32 1.95201 -0.00029 -0.00141 -0.00135 -0.00276 1.94926 A33 1.92976 -0.00020 0.00001 0.00008 0.00009 1.92985 A34 1.87995 0.00007 -0.00085 0.00033 -0.00052 1.87943 A35 1.87362 0.00015 0.00027 0.00109 0.00137 1.87499 A36 1.87287 0.00027 0.00045 0.00105 0.00150 1.87437 A37 1.92463 -0.00020 -0.00059 -0.00012 -0.00071 1.92392 A38 1.96033 -0.00033 -0.00039 -0.00137 -0.00176 1.95857 A39 1.94842 0.00005 0.00122 -0.00100 0.00022 1.94864 A40 1.87474 0.00029 0.00028 0.00143 0.00171 1.87645 A41 1.87033 0.00013 0.00025 0.00064 0.00089 1.87122 A42 1.88150 0.00008 -0.00078 0.00061 -0.00017 1.88132 D1 0.71809 0.00024 -0.00590 -0.00252 -0.00912 0.70897 D2 2.85999 0.00011 -0.00525 -0.00161 -0.00730 2.85269 D3 -1.33421 0.00004 -0.00648 -0.00391 -0.01068 -1.34489 D4 2.85514 0.00005 -0.00873 -0.00265 -0.01177 2.84338 D5 -1.28614 -0.00008 -0.00808 -0.00175 -0.00995 -1.29609 D6 0.80284 -0.00015 -0.00930 -0.00405 -0.01333 0.78951 D7 -1.33040 0.00015 -0.00567 -0.00324 -0.00914 -1.33954 D8 0.81150 0.00002 -0.00502 -0.00233 -0.00732 0.80418 D9 2.90049 -0.00005 -0.00624 -0.00463 -0.01070 2.88978 D10 -0.68572 -0.00010 -0.03905 0.00237 -0.03626 -0.72198 D11 -2.93703 0.00001 -0.03714 0.00307 -0.03390 -2.97093 D12 1.27879 -0.00012 -0.03740 -0.00248 -0.03982 1.23896 D13 -2.83041 -0.00005 -0.03505 0.00178 -0.03301 -2.86341 D14 1.20147 0.00007 -0.03314 0.00248 -0.03065 1.17082 D15 -0.86590 -0.00006 -0.03340 -0.00307 -0.03657 -0.90247 D16 1.36189 0.00010 -0.03811 0.00441 -0.03358 1.32831 D17 -0.88942 0.00021 -0.03620 0.00512 -0.03122 -0.92064 D18 -2.95678 0.00008 -0.03646 -0.00043 -0.03714 -2.99393 D19 -0.47687 -0.00018 0.04664 0.00352 0.05015 -0.42671 D20 1.58578 -0.00015 0.05195 0.00279 0.05464 1.64042 D21 -2.63553 -0.00009 0.05014 0.00236 0.05278 -2.58275 D22 -2.62800 -0.00006 0.04554 0.00170 0.04718 -2.58082 D23 -0.56536 -0.00003 0.05085 0.00096 0.05167 -0.51368 D24 1.49652 0.00004 0.04904 0.00054 0.04981 1.54633 D25 1.56227 0.00009 0.04631 0.00483 0.05095 1.61322 D26 -2.65827 0.00011 0.05162 0.00409 0.05544 -2.60283 D27 -0.59639 0.00018 0.04980 0.00367 0.05357 -0.54281 D28 0.05669 -0.00001 -0.06922 -0.00251 -0.07162 -0.01492 D29 2.23785 -0.00008 -0.08161 -0.00282 -0.08424 2.15361 D30 -1.97639 0.00008 -0.08182 0.00294 -0.07852 -2.05491 D31 -2.00605 -0.00012 -0.07630 -0.00233 -0.07850 -2.08455 D32 0.17511 -0.00020 -0.08868 -0.00265 -0.09112 0.08399 D33 2.24406 -0.00004 -0.08889 0.00312 -0.08541 2.15865 D34 2.21503 -0.00002 -0.07554 -0.00058 -0.07637 2.13865 D35 -1.88700 -0.00010 -0.08792 -0.00089 -0.08900 -1.97599 D36 0.18195 0.00006 -0.08813 0.00487 -0.08328 0.09867 D37 0.38451 0.00009 0.06654 -0.00029 0.06627 0.45078 D38 2.61364 -0.00000 0.06728 0.00102 0.06852 2.68216 D39 -1.57683 0.00000 0.06844 0.00068 0.06947 -1.50736 D40 -1.75460 0.00008 0.07646 -0.00042 0.07586 -1.67875 D41 0.47453 -0.00001 0.07720 0.00090 0.07810 0.55264 D42 2.56724 -0.00001 0.07836 0.00055 0.07905 2.64629 D43 2.43163 0.00007 0.07662 -0.00160 0.07474 2.50636 D44 -1.62242 -0.00002 0.07735 -0.00029 0.07698 -1.54544 D45 0.47029 -0.00002 0.07851 -0.00063 0.07793 0.54822 D46 1.00598 0.00006 0.00040 0.00141 0.00244 1.00841 D47 3.09636 0.00008 0.00009 0.00224 0.00296 3.09932 D48 -1.07109 -0.00000 -0.00032 0.00133 0.00164 -1.06945 D49 3.08362 0.00004 -0.00841 -0.00064 -0.00971 3.07391 D50 -1.10919 0.00006 -0.00872 0.00019 -0.00918 -1.11837 D51 1.00655 -0.00002 -0.00913 -0.00072 -0.01050 0.99605 D52 -1.08946 -0.00004 -0.00318 -0.00344 -0.00660 -1.09607 D53 1.00092 -0.00002 -0.00349 -0.00261 -0.00608 0.99484 D54 3.11665 -0.00010 -0.00389 -0.00352 -0.00739 3.10926 D55 1.04299 -0.00005 -0.01357 0.00087 -0.01323 1.02975 D56 -3.12991 -0.00015 -0.01457 -0.00038 -0.01549 3.13779 D57 -1.04388 -0.00014 -0.01493 0.00011 -0.01535 -1.05924 D58 -1.09543 0.00009 -0.01098 0.00173 -0.00874 -1.10417 D59 1.01486 -0.00001 -0.01198 0.00048 -0.01100 1.00386 D60 3.10088 0.00001 -0.01234 0.00097 -0.01086 3.09002 D61 3.10127 0.00012 -0.01405 0.00570 -0.00833 3.09294 D62 -1.07162 0.00003 -0.01506 0.00445 -0.01058 -1.08220 D63 1.01440 0.00004 -0.01541 0.00494 -0.01045 1.00395 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.194058 0.001800 NO RMS Displacement 0.051533 0.001200 NO Predicted change in Energy=-1.008393D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159994 0.159491 -0.027951 2 6 0 0.025216 0.082190 1.500018 3 6 0 1.455158 -0.261893 1.978855 4 6 0 2.171583 -0.970623 0.780881 5 6 0 1.091611 -1.022607 -0.348522 6 6 0 1.605428 -1.069871 -1.788490 7 1 0 2.164353 -0.164822 -2.052284 8 1 0 2.265804 -1.929763 -1.955173 9 1 0 0.769744 -1.156893 -2.493143 10 1 0 0.502462 -1.937259 -0.178638 11 6 0 3.465239 -0.238472 0.396251 12 1 0 4.141241 -0.184740 1.258145 13 1 0 4.002779 -0.744672 -0.413345 14 1 0 3.266955 0.791885 0.074265 15 1 0 2.446561 -1.996709 1.057213 16 1 0 1.992197 0.661123 2.231486 17 1 0 1.451380 -0.875882 2.885960 18 1 0 -0.364188 0.999970 1.953929 19 1 0 -0.669763 -0.726821 1.760807 20 1 0 -0.799598 0.101762 -0.555078 21 1 0 0.636474 1.106837 -0.320811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535848 0.000000 3 C 2.425342 1.546742 0.000000 4 C 2.444966 2.496491 1.565473 0.000000 5 C 1.538842 2.403098 2.475386 1.563520 0.000000 6 C 2.588457 3.826042 3.855943 2.632878 1.529623 7 H 2.867152 4.154007 4.094199 2.945537 2.188464 8 H 3.537458 4.583289 4.349197 2.900830 2.187004 9 H 2.860391 4.246762 4.611896 3.566383 2.172793 10 H 2.129872 2.669050 2.892967 2.154305 1.101156 11 C 3.356035 3.626967 2.558440 1.535425 2.608384 12 H 4.197960 4.131758 2.782161 2.173694 3.547344 13 H 3.966490 4.490620 3.527899 2.197841 2.925124 14 H 3.172314 3.611830 2.832053 2.192163 2.864132 15 H 3.324932 3.221927 2.200430 1.097646 2.181939 16 H 2.951890 2.176975 1.097357 2.190668 3.209742 17 H 3.351202 2.207415 1.095370 2.226888 3.257735 18 H 2.215631 1.095441 2.214258 3.418979 3.392853 19 H 2.161874 1.097955 2.186090 3.015451 2.763910 20 H 1.096364 2.214526 3.411303 3.429682 2.209875 21 H 1.100120 2.176915 2.798595 2.808224 2.177717 6 7 8 9 10 6 C 0.000000 7 H 1.095946 0.000000 8 H 1.096948 1.770520 0.000000 9 H 1.096576 1.767342 1.767750 0.000000 10 H 2.135537 3.068219 2.503100 2.457101 0.000000 11 C 2.987174 2.773635 3.135012 4.056820 3.463297 12 H 4.061501 3.855830 4.109475 5.136560 4.286769 13 H 2.782817 2.530248 2.607442 3.866265 3.705344 14 H 3.113946 2.579386 3.539533 4.077424 3.892893 15 H 3.108788 3.620004 3.018547 4.015226 2.304428 16 H 4.393874 4.366063 4.931091 5.207849 3.844424 17 H 4.681009 5.039861 5.021008 5.429397 3.379161 18 H 4.708432 4.878525 5.548087 5.070928 3.731788 19 H 4.229857 4.784111 4.886014 4.511456 2.569187 20 H 2.945875 3.331321 3.934978 2.793411 2.448403 21 H 2.798393 2.636196 3.814026 3.140264 3.050359 11 12 13 14 15 11 C 0.000000 12 H 1.096690 0.000000 13 H 1.095734 1.768212 0.000000 14 H 1.097555 1.766280 1.772063 0.000000 15 H 2.136815 2.489086 2.480313 3.068468 0.000000 16 H 2.519367 2.506246 3.607468 2.509125 2.940992 17 H 3.265054 3.219133 4.172801 3.739437 2.364520 18 H 4.315624 4.710260 5.264804 4.094098 4.205294 19 H 4.381637 4.867472 5.153630 4.544078 3.437897 20 H 4.382879 5.270841 4.878460 4.172433 4.188152 21 H 3.213401 4.055203 3.843001 2.678565 3.848034 16 17 18 19 20 16 H 0.000000 17 H 1.755906 0.000000 18 H 2.396749 2.771965 0.000000 19 H 3.038742 2.405709 1.764222 0.000000 20 H 3.983961 4.226516 2.700274 2.463074 0.000000 21 H 2.924186 3.857283 2.487406 3.066218 1.768434 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503391 -1.295855 -0.515483 2 6 0 -1.819474 -0.646283 -0.062920 3 6 0 -1.432163 0.828620 0.196046 4 6 0 0.102870 0.842631 0.502938 5 6 0 0.533231 -0.658547 0.426476 6 6 0 1.993353 -0.936909 0.065495 7 1 0 2.240157 -0.579919 -0.940857 8 1 0 2.683682 -0.454914 0.768646 9 1 0 2.198092 -2.013892 0.091351 10 1 0 0.352513 -1.088862 1.423830 11 6 0 0.852938 1.773402 -0.460698 12 1 0 0.448902 2.790940 -0.396673 13 1 0 1.923526 1.828864 -0.233988 14 1 0 0.747378 1.447031 -1.503275 15 1 0 0.282449 1.212463 1.520682 16 1 0 -1.630569 1.425911 -0.702882 17 1 0 -2.023579 1.276499 1.001942 18 1 0 -2.633063 -0.749397 -0.789164 19 1 0 -2.155584 -1.121841 0.867874 20 1 0 -0.514338 -2.390752 -0.459871 21 1 0 -0.283750 -1.024488 -1.558739 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2858468 2.6126893 1.7050161 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.8897387695 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.64D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999734 -0.002931 -0.001213 -0.022824 Ang= -2.64 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.183991178 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025722 0.000454861 0.000497587 2 6 0.000146094 -0.000436051 -0.000467863 3 6 0.000101845 0.000380909 -0.000212608 4 6 0.000236689 0.000269747 0.000665608 5 6 -0.000497250 -0.000642609 -0.000319420 6 6 0.000087703 0.000214093 -0.000199912 7 1 0.000034675 0.000076314 0.000023109 8 1 0.000057203 -0.000025627 0.000117394 9 1 -0.000083862 0.000020274 -0.000006571 10 1 0.000208046 -0.000000810 -0.000066366 11 6 0.000137723 0.000122936 -0.000099723 12 1 0.000004682 -0.000036587 0.000055283 13 1 -0.000083271 -0.000078063 -0.000067663 14 1 -0.000022018 -0.000023998 -0.000029520 15 1 -0.000203030 0.000029512 0.000094695 16 1 0.000178373 -0.000080113 0.000145408 17 1 -0.000057023 -0.000272655 -0.000056400 18 1 0.000023304 0.000120787 -0.000064634 19 1 -0.000136088 0.000065093 0.000175559 20 1 -0.000067880 -0.000103882 -0.000004898 21 1 -0.000091636 -0.000054130 -0.000179063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665608 RMS 0.000217675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384786 RMS 0.000085478 Search for a local minimum. Step number 12 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 DE= -1.65D-05 DEPred=-1.01D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 1.7282D+00 1.1566D+00 Trust test= 1.63D+00 RLast= 3.86D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00316 0.00327 0.00591 0.01884 Eigenvalues --- 0.02203 0.03454 0.03896 0.04079 0.04402 Eigenvalues --- 0.04909 0.04953 0.05148 0.05310 0.05320 Eigenvalues --- 0.05379 0.05518 0.05575 0.05627 0.05961 Eigenvalues --- 0.06612 0.06922 0.06996 0.07457 0.09069 Eigenvalues --- 0.10326 0.12339 0.15237 0.15857 0.16000 Eigenvalues --- 0.16001 0.16009 0.16109 0.16324 0.17886 Eigenvalues --- 0.20669 0.25379 0.26171 0.27424 0.28700 Eigenvalues --- 0.28843 0.29087 0.30462 0.31540 0.31760 Eigenvalues --- 0.31956 0.31969 0.31988 0.32001 0.32059 Eigenvalues --- 0.32138 0.32157 0.32196 0.32248 0.32383 Eigenvalues --- 0.32825 0.39665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 RFO step: Lambda=-2.70384270D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21498 0.05929 -0.54319 0.26892 Iteration 1 RMS(Cart)= 0.02614938 RMS(Int)= 0.00033786 Iteration 2 RMS(Cart)= 0.00031732 RMS(Int)= 0.00026576 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00026576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90233 -0.00021 -0.00081 -0.00029 -0.00142 2.90091 R2 2.90799 0.00015 0.00234 -0.00034 0.00195 2.90994 R3 2.07183 0.00007 -0.00048 0.00040 -0.00008 2.07175 R4 2.07893 -0.00004 -0.00065 0.00045 -0.00021 2.07872 R5 2.92292 0.00012 -0.00183 -0.00000 -0.00199 2.92093 R6 2.07008 0.00007 -0.00047 0.00045 -0.00001 2.07007 R7 2.07483 0.00008 -0.00037 0.00059 0.00022 2.07505 R8 2.95832 -0.00031 -0.00223 -0.00065 -0.00265 2.95566 R9 2.07370 0.00005 -0.00017 0.00052 0.00035 2.07405 R10 2.06995 0.00011 -0.00027 0.00041 0.00015 2.07010 R11 2.95462 0.00038 0.00190 0.00245 0.00463 2.95925 R12 2.90153 0.00006 0.00007 -0.00018 -0.00011 2.90143 R13 2.07425 -0.00005 -0.00087 0.00056 -0.00031 2.07394 R14 2.89057 0.00009 0.00082 -0.00003 0.00078 2.89135 R15 2.08088 -0.00012 -0.00158 0.00056 -0.00101 2.07987 R16 2.07104 0.00008 0.00012 -0.00004 0.00008 2.07112 R17 2.07293 0.00004 -0.00055 0.00033 -0.00022 2.07271 R18 2.07223 0.00007 -0.00023 0.00024 0.00000 2.07223 R19 2.07244 0.00005 -0.00027 0.00023 -0.00004 2.07240 R20 2.07064 0.00004 -0.00043 0.00030 -0.00013 2.07051 R21 2.07408 -0.00001 -0.00018 -0.00006 -0.00025 2.07383 A1 1.79437 -0.00008 0.00366 0.00025 0.00440 1.79877 A2 1.98108 0.00004 0.00040 -0.00082 -0.00060 1.98048 A3 1.92431 0.00009 -0.00002 0.00049 0.00038 1.92469 A4 1.97064 -0.00001 -0.00216 0.00001 -0.00245 1.96818 A5 1.92179 0.00000 -0.00090 0.00002 -0.00086 1.92093 A6 1.87176 -0.00003 -0.00091 0.00007 -0.00075 1.87100 A7 1.81116 0.00015 -0.00010 -0.00001 0.00033 1.81149 A8 1.98369 -0.00011 -0.00142 -0.00055 -0.00209 1.98160 A9 1.90597 0.00004 0.00227 0.00036 0.00250 1.90847 A10 1.96788 -0.00005 -0.00003 -0.00018 -0.00051 1.96737 A11 1.92595 -0.00002 -0.00015 0.00052 0.00040 1.92635 A12 1.86911 -0.00001 -0.00044 -0.00008 -0.00045 1.86866 A13 1.86178 -0.00003 -0.00169 0.00032 -0.00008 1.86170 A14 1.91409 0.00013 0.00140 0.00045 0.00142 1.91551 A15 1.95830 0.00001 0.00141 -0.00082 0.00023 1.95853 A16 1.91029 -0.00003 0.00033 0.00028 0.00026 1.91055 A17 1.96225 -0.00007 -0.00207 -0.00027 -0.00276 1.95950 A18 1.85721 0.00001 0.00071 0.00008 0.00100 1.85821 A19 1.82525 0.00003 0.00287 -0.00033 0.00369 1.82895 A20 1.94057 0.00009 0.00149 0.00042 0.00142 1.94199 A21 1.92325 -0.00006 -0.00368 -0.00047 -0.00435 1.91891 A22 2.00080 -0.00007 0.00062 0.00158 0.00185 2.00264 A23 1.90055 -0.00005 -0.00266 -0.00063 -0.00357 1.89697 A24 1.87313 0.00006 0.00089 -0.00062 0.00053 1.87366 A25 1.81538 -0.00007 0.00271 -0.00058 0.00309 1.81847 A26 2.00778 -0.00003 -0.00516 0.00021 -0.00539 2.00239 A27 1.85670 0.00006 0.00351 -0.00006 0.00327 1.85997 A28 2.03645 0.00004 -0.00210 0.00098 -0.00163 2.03483 A29 1.86057 -0.00005 0.00105 -0.00010 0.00083 1.86140 A30 1.87475 0.00005 0.00090 -0.00053 0.00064 1.87538 A31 1.95238 -0.00003 0.00030 -0.00055 -0.00025 1.95212 A32 1.94926 -0.00014 -0.00067 0.00034 -0.00033 1.94892 A33 1.92985 -0.00002 -0.00130 0.00058 -0.00073 1.92912 A34 1.87943 0.00007 -0.00033 0.00046 0.00012 1.87955 A35 1.87499 0.00004 0.00087 -0.00046 0.00041 1.87540 A36 1.87437 0.00011 0.00126 -0.00039 0.00087 1.87524 A37 1.92392 -0.00002 -0.00078 0.00051 -0.00027 1.92365 A38 1.95857 -0.00016 -0.00175 0.00058 -0.00117 1.95740 A39 1.94864 0.00001 0.00079 -0.00058 0.00021 1.94886 A40 1.87645 0.00009 0.00114 -0.00053 0.00061 1.87706 A41 1.87122 0.00005 0.00113 -0.00040 0.00073 1.87195 A42 1.88132 0.00005 -0.00038 0.00037 -0.00002 1.88131 D1 0.70897 0.00003 -0.00286 0.00055 -0.00192 0.70706 D2 2.85269 0.00001 -0.00377 -0.00000 -0.00353 2.84917 D3 -1.34489 -0.00004 -0.00365 -0.00022 -0.00371 -1.34859 D4 2.84338 -0.00002 -0.00284 0.00028 -0.00234 2.84104 D5 -1.29609 -0.00003 -0.00375 -0.00027 -0.00395 -1.30004 D6 0.78951 -0.00009 -0.00363 -0.00048 -0.00413 0.78539 D7 -1.33954 0.00003 -0.00374 0.00017 -0.00344 -1.34298 D8 0.80418 0.00001 -0.00465 -0.00038 -0.00505 0.79913 D9 2.88978 -0.00004 -0.00453 -0.00059 -0.00523 2.88455 D10 -0.72198 0.00005 0.02327 -0.00033 0.02270 -0.69928 D11 -2.97093 0.00007 0.02748 -0.00130 0.02609 -2.94484 D12 1.23896 -0.00001 0.02696 -0.00071 0.02622 1.26519 D13 -2.86341 0.00006 0.02157 0.00049 0.02191 -2.84150 D14 1.17082 0.00008 0.02579 -0.00047 0.02531 1.19613 D15 -0.90247 -0.00000 0.02526 0.00011 0.02544 -0.87703 D16 1.32831 0.00011 0.02478 0.00038 0.02509 1.35340 D17 -0.92064 0.00013 0.02900 -0.00059 0.02849 -0.89215 D18 -2.99393 0.00005 0.02848 -0.00000 0.02862 -2.96531 D19 -0.42671 -0.00005 -0.01816 -0.00011 -0.01828 -0.44499 D20 1.64042 -0.00004 -0.01795 0.00065 -0.01725 1.62317 D21 -2.58275 0.00006 -0.01529 0.00053 -0.01493 -2.59768 D22 -2.58082 0.00001 -0.01634 0.00067 -0.01564 -2.59646 D23 -0.51368 0.00002 -0.01613 0.00143 -0.01462 -0.52830 D24 1.54633 0.00012 -0.01347 0.00131 -0.01229 1.53404 D25 1.61322 0.00006 -0.01565 0.00054 -0.01501 1.59821 D26 -2.60283 0.00007 -0.01544 0.00130 -0.01399 -2.61681 D27 -0.54281 0.00017 -0.01278 0.00117 -0.01166 -0.55448 D28 -0.01492 -0.00001 0.03140 -0.00009 0.03125 0.01633 D29 2.15361 -0.00003 0.03499 0.00185 0.03674 2.19035 D30 -2.05491 0.00006 0.03465 0.00105 0.03550 -2.01941 D31 -2.08455 -0.00013 0.03049 -0.00096 0.02947 -2.05508 D32 0.08399 -0.00015 0.03409 0.00099 0.03496 0.11895 D33 2.15865 -0.00006 0.03375 0.00018 0.03372 2.19237 D34 2.13865 -0.00007 0.03067 -0.00107 0.02976 2.16841 D35 -1.97599 -0.00009 0.03426 0.00088 0.03524 -1.94075 D36 0.09867 -0.00000 0.03392 0.00007 0.03401 0.13267 D37 0.45078 -0.00002 -0.03337 0.00021 -0.03319 0.41759 D38 2.68216 -0.00008 -0.03946 0.00070 -0.03890 2.64327 D39 -1.50736 -0.00004 -0.03883 0.00056 -0.03848 -1.54585 D40 -1.67875 -0.00010 -0.03778 -0.00102 -0.03869 -1.71744 D41 0.55264 -0.00017 -0.04388 -0.00052 -0.04440 0.50824 D42 2.64629 -0.00012 -0.04325 -0.00066 -0.04399 2.60231 D43 2.50636 -0.00009 -0.03734 -0.00081 -0.03799 2.46837 D44 -1.54544 -0.00016 -0.04344 -0.00032 -0.04370 -1.58914 D45 0.54822 -0.00011 -0.04281 -0.00045 -0.04329 0.50493 D46 1.00841 0.00001 0.00267 -0.00133 0.00097 1.00938 D47 3.09932 0.00001 0.00243 -0.00127 0.00079 3.10011 D48 -1.06945 -0.00004 0.00126 -0.00080 0.00009 -1.06935 D49 3.07391 0.00006 0.00809 -0.00038 0.00809 3.08200 D50 -1.11837 0.00006 0.00785 -0.00032 0.00791 -1.11046 D51 0.99605 0.00001 0.00668 0.00016 0.00722 1.00327 D52 -1.09607 -0.00000 0.00574 -0.00061 0.00511 -1.09095 D53 0.99484 -0.00001 0.00549 -0.00055 0.00493 0.99977 D54 3.10926 -0.00005 0.00433 -0.00008 0.00424 3.11349 D55 1.02975 -0.00005 0.00055 -0.00026 0.00061 1.03036 D56 3.13779 -0.00009 -0.00014 0.00018 0.00036 3.13814 D57 -1.05924 -0.00006 0.00013 0.00030 0.00075 -1.05849 D58 -1.10417 0.00004 0.00319 -0.00047 0.00241 -1.10176 D59 1.00386 -0.00000 0.00250 -0.00004 0.00216 1.00602 D60 3.09002 0.00002 0.00277 0.00008 0.00255 3.09257 D61 3.09294 0.00004 0.00249 -0.00057 0.00190 3.09485 D62 -1.08220 0.00000 0.00180 -0.00014 0.00165 -1.08055 D63 1.00395 0.00003 0.00208 -0.00002 0.00204 1.00600 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.088877 0.001800 NO RMS Displacement 0.026145 0.001200 NO Predicted change in Energy=-9.281012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140677 0.144038 -0.025681 2 6 0 0.020723 0.078561 1.503322 3 6 0 1.458935 -0.238568 1.972497 4 6 0 2.166920 -0.970552 0.785371 5 6 0 1.090339 -1.023778 -0.350586 6 6 0 1.612563 -1.042983 -1.788616 7 1 0 2.160657 -0.126635 -2.035782 8 1 0 2.285393 -1.891306 -1.963782 9 1 0 0.781367 -1.130645 -2.498482 10 1 0 0.514433 -1.948902 -0.196178 11 6 0 3.475469 -0.266908 0.398143 12 1 0 4.149589 -0.218324 1.261788 13 1 0 4.004744 -0.791703 -0.404941 14 1 0 3.298095 0.763661 0.065268 15 1 0 2.421393 -1.997494 1.077098 16 1 0 1.990646 0.695275 2.195688 17 1 0 1.472873 -0.831582 2.893445 18 1 0 -0.377671 0.995757 1.950546 19 1 0 -0.660274 -0.737124 1.780199 20 1 0 -0.822559 0.064159 -0.543097 21 1 0 0.596321 1.097283 -0.331843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535098 0.000000 3 C 2.424233 1.545688 0.000000 4 C 2.450669 2.494445 1.564069 0.000000 5 C 1.539875 2.407531 2.479744 1.565969 0.000000 6 C 2.585229 3.824744 3.849241 2.634002 1.530038 7 H 2.862532 4.140855 4.070779 2.944680 2.188683 8 H 3.535346 4.585839 4.348433 2.901666 2.187044 9 H 2.854829 4.249140 4.609181 3.567783 2.172635 10 H 2.132877 2.691218 2.918986 2.156692 1.100620 11 C 3.386641 3.643630 2.558476 1.535369 2.611952 12 H 4.226140 4.146567 2.783008 2.173429 3.550707 13 H 3.993803 4.502360 3.526940 2.196912 2.924136 14 H 3.218927 3.643971 2.832753 2.192168 2.870899 15 H 3.317220 3.202325 2.195879 1.097483 2.181309 16 H 2.942911 2.177224 1.097540 2.189760 3.201438 17 H 3.353785 2.206704 1.095447 2.223734 3.272156 18 H 2.213500 1.095434 2.212953 3.420373 3.395406 19 H 2.163139 1.098071 2.185539 3.006193 2.772555 20 H 1.096323 2.213405 3.409556 3.431099 2.209037 21 H 1.100010 2.176451 2.799747 2.826816 2.177913 6 7 8 9 10 6 C 0.000000 7 H 1.095989 0.000000 8 H 1.096830 1.770539 0.000000 9 H 1.096577 1.767645 1.768221 0.000000 10 H 2.135987 3.068364 2.502807 2.457927 0.000000 11 C 2.975672 2.769910 3.103810 4.049032 3.456885 12 H 4.052349 3.852042 4.083920 5.129999 4.281930 13 H 2.774928 2.550023 2.568128 3.858492 3.683064 14 H 3.088991 2.549668 3.491627 4.061420 3.895527 15 H 3.126918 3.641171 3.045772 4.028137 2.293489 16 H 4.363389 4.313906 4.906982 5.179920 3.859003 17 H 4.688912 5.026656 5.037445 5.444308 3.422393 18 H 4.700938 4.857333 5.545179 5.065452 3.751705 19 H 4.242143 4.784565 4.901682 4.532141 2.598924 20 H 2.950746 3.341271 3.937202 2.797082 2.441376 21 H 2.781308 2.616969 3.801033 3.113234 3.050304 11 12 13 14 15 11 C 0.000000 12 H 1.096669 0.000000 13 H 1.095667 1.768539 0.000000 14 H 1.097424 1.766635 1.771894 0.000000 15 H 2.137050 2.487210 2.481405 3.068613 0.000000 16 H 2.522234 2.523464 3.609843 2.500558 2.947506 17 H 3.248966 3.194244 4.158282 3.724892 2.357574 18 H 4.341770 4.737559 5.286671 4.137559 4.190134 19 H 4.385835 4.865458 5.151718 4.567497 3.402874 20 H 4.412321 5.297137 4.904533 4.223648 4.171171 21 H 3.268545 4.110498 3.897558 2.751106 3.859229 16 17 18 19 20 16 H 0.000000 17 H 1.756771 0.000000 18 H 2.399856 2.766359 0.000000 19 H 3.041672 2.408018 1.764018 0.000000 20 H 3.976603 4.228614 2.698898 2.462944 0.000000 21 H 2.914475 3.858930 2.483600 3.066725 1.767822 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539779 -1.301096 -0.491999 2 6 0 -1.837490 -0.604950 -0.058577 3 6 0 -1.410930 0.863885 0.164400 4 6 0 0.116450 0.841384 0.500432 5 6 0 0.518683 -0.670483 0.431690 6 6 0 1.967660 -0.976796 0.047432 7 1 0 2.202675 -0.631359 -0.965798 8 1 0 2.678014 -0.501423 0.734784 9 1 0 2.153483 -2.057082 0.077976 10 1 0 0.348066 -1.088169 1.435578 11 6 0 0.907511 1.760299 -0.441469 12 1 0 0.526567 2.786706 -0.377817 13 1 0 1.974117 1.787750 -0.192306 14 1 0 0.815718 1.443333 -1.488105 15 1 0 0.279999 1.202612 1.523778 16 1 0 -1.574806 1.441265 -0.754496 17 1 0 -2.001138 1.352268 0.947434 18 1 0 -2.650782 -0.703638 -0.785758 19 1 0 -2.190937 -1.047373 0.882219 20 1 0 -0.580673 -2.393337 -0.406784 21 1 0 -0.312933 -1.065014 -1.542155 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2818786 2.6184869 1.6974032 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.7659417512 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.63D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999928 0.001944 0.000816 0.011827 Ang= 1.38 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.184000880 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222391 0.000063243 0.000156208 2 6 0.000044889 -0.000243933 -0.000166611 3 6 -0.000070800 0.000059724 -0.000054692 4 6 0.000190926 0.000208347 0.000082741 5 6 -0.000178535 0.000064085 -0.000088795 6 6 -0.000080797 -0.000091085 -0.000038298 7 1 -0.000016673 0.000022049 0.000046676 8 1 0.000015699 -0.000067298 -0.000050557 9 1 -0.000034453 -0.000007998 -0.000062142 10 1 -0.000010910 -0.000023063 -0.000000581 11 6 0.000009364 -0.000094872 0.000029303 12 1 0.000048051 0.000013083 0.000045482 13 1 0.000047672 -0.000022341 -0.000032375 14 1 -0.000049293 0.000044737 0.000012202 15 1 0.000060952 -0.000038132 -0.000042706 16 1 -0.000001182 -0.000017296 0.000052509 17 1 -0.000027624 -0.000010694 0.000104309 18 1 -0.000060344 0.000115323 0.000040704 19 1 -0.000039964 -0.000004273 0.000047477 20 1 -0.000111115 -0.000000695 -0.000043778 21 1 0.000041746 0.000031090 -0.000037076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243933 RMS 0.000082340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298535 RMS 0.000050156 Search for a local minimum. Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 DE= -9.70D-06 DEPred=-9.28D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.9451D+00 5.4797D-01 Trust test= 1.05D+00 RLast= 1.83D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00030 0.00315 0.00332 0.00526 0.01816 Eigenvalues --- 0.02192 0.03459 0.03913 0.03964 0.04426 Eigenvalues --- 0.04886 0.04947 0.05145 0.05291 0.05324 Eigenvalues --- 0.05404 0.05520 0.05607 0.05648 0.05976 Eigenvalues --- 0.06598 0.06904 0.07014 0.07460 0.08982 Eigenvalues --- 0.10293 0.12362 0.15191 0.15949 0.15999 Eigenvalues --- 0.16003 0.16018 0.16138 0.16583 0.17958 Eigenvalues --- 0.21065 0.24594 0.26088 0.27505 0.28494 Eigenvalues --- 0.28867 0.29092 0.30287 0.31625 0.31840 Eigenvalues --- 0.31956 0.31970 0.31989 0.32004 0.32058 Eigenvalues --- 0.32138 0.32158 0.32196 0.32246 0.32386 Eigenvalues --- 0.32810 0.41283 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 RFO step: Lambda=-1.53887264D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52198 0.93782 -0.29904 -0.37013 0.20937 Iteration 1 RMS(Cart)= 0.00887647 RMS(Int)= 0.00018504 Iteration 2 RMS(Cart)= 0.00004441 RMS(Int)= 0.00018214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90091 -0.00007 0.00018 -0.00008 -0.00012 2.90080 R2 2.90994 -0.00004 0.00021 -0.00031 -0.00012 2.90982 R3 2.07175 0.00012 -0.00029 0.00033 0.00004 2.07179 R4 2.07872 0.00005 -0.00049 0.00039 -0.00010 2.07862 R5 2.92093 -0.00003 0.00060 0.00023 0.00072 2.92164 R6 2.07007 0.00013 -0.00035 0.00037 0.00001 2.07008 R7 2.07505 0.00004 -0.00056 0.00048 -0.00008 2.07497 R8 2.95566 0.00010 0.00071 -0.00049 0.00037 2.95603 R9 2.07405 -0.00001 -0.00062 0.00042 -0.00020 2.07385 R10 2.07010 0.00009 -0.00035 0.00035 0.00000 2.07010 R11 2.95925 0.00030 -0.00216 0.00139 -0.00057 2.95869 R12 2.90143 0.00001 0.00039 -0.00016 0.00024 2.90166 R13 2.07394 0.00004 -0.00075 0.00056 -0.00019 2.07375 R14 2.89135 0.00006 0.00006 -0.00003 0.00003 2.89138 R15 2.07987 0.00002 -0.00078 0.00061 -0.00016 2.07971 R16 2.07112 0.00000 0.00003 -0.00002 0.00001 2.07113 R17 2.07271 0.00007 -0.00026 0.00028 0.00003 2.07274 R18 2.07223 0.00007 -0.00022 0.00021 -0.00001 2.07222 R19 2.07240 0.00007 -0.00022 0.00020 -0.00002 2.07238 R20 2.07051 0.00006 -0.00035 0.00030 -0.00005 2.07046 R21 2.07383 0.00005 0.00013 -0.00007 0.00006 2.07389 A1 1.79877 0.00004 -0.00104 0.00020 -0.00051 1.79825 A2 1.98048 -0.00006 0.00053 -0.00068 -0.00027 1.98021 A3 1.92469 0.00005 0.00109 0.00014 0.00116 1.92585 A4 1.96818 -0.00002 -0.00010 0.00022 -0.00010 1.96809 A5 1.92093 -0.00001 -0.00002 -0.00001 -0.00002 1.92091 A6 1.87100 0.00001 -0.00042 0.00015 -0.00021 1.87079 A7 1.81149 0.00005 0.00116 -0.00010 0.00135 1.81284 A8 1.98160 -0.00002 0.00019 -0.00048 -0.00036 1.98124 A9 1.90847 -0.00000 -0.00004 0.00019 0.00005 1.90852 A10 1.96737 -0.00003 -0.00017 -0.00000 -0.00038 1.96699 A11 1.92635 0.00001 -0.00037 0.00034 0.00001 1.92636 A12 1.86866 -0.00001 -0.00074 0.00007 -0.00062 1.86804 A13 1.86170 0.00000 -0.00090 0.00019 0.00015 1.86185 A14 1.91551 0.00001 0.00161 0.00026 0.00158 1.91709 A15 1.95853 -0.00003 -0.00018 -0.00070 -0.00112 1.95741 A16 1.91055 -0.00000 0.00040 0.00032 0.00048 1.91102 A17 1.95950 0.00005 -0.00023 -0.00009 -0.00060 1.95890 A18 1.85821 -0.00002 -0.00059 0.00006 -0.00039 1.85782 A19 1.82895 -0.00006 -0.00125 -0.00015 -0.00061 1.82834 A20 1.94199 0.00000 -0.00001 0.00047 0.00013 1.94212 A21 1.91891 0.00003 0.00165 -0.00059 0.00093 1.91983 A22 2.00264 0.00010 -0.00234 0.00134 -0.00124 2.00140 A23 1.89697 -0.00002 0.00112 -0.00037 0.00055 1.89753 A24 1.87366 -0.00005 0.00090 -0.00075 0.00032 1.87399 A25 1.81847 -0.00006 -0.00151 -0.00035 -0.00118 1.81729 A26 2.00239 -0.00002 0.00094 0.00006 0.00069 2.00308 A27 1.85997 0.00004 0.00085 -0.00018 0.00054 1.86051 A28 2.03483 0.00011 -0.00101 0.00100 -0.00037 2.03446 A29 1.86140 -0.00000 -0.00004 0.00004 -0.00008 1.86132 A30 1.87538 -0.00006 0.00089 -0.00065 0.00042 1.87581 A31 1.95212 -0.00009 0.00042 -0.00051 -0.00009 1.95203 A32 1.94892 0.00005 -0.00110 0.00054 -0.00056 1.94836 A33 1.92912 0.00004 -0.00051 0.00055 0.00004 1.92916 A34 1.87955 0.00003 -0.00041 0.00040 -0.00001 1.87954 A35 1.87540 0.00001 0.00081 -0.00052 0.00029 1.87569 A36 1.87524 -0.00004 0.00089 -0.00051 0.00038 1.87563 A37 1.92365 0.00002 -0.00060 0.00049 -0.00011 1.92354 A38 1.95740 0.00004 -0.00117 0.00070 -0.00047 1.95693 A39 1.94886 -0.00008 0.00045 -0.00048 -0.00003 1.94883 A40 1.87706 -0.00002 0.00101 -0.00062 0.00039 1.87745 A41 1.87195 0.00001 0.00069 -0.00042 0.00026 1.87221 A42 1.88131 0.00002 -0.00027 0.00028 0.00001 1.88131 D1 0.70706 0.00006 -0.00364 0.00027 -0.00309 0.70397 D2 2.84917 0.00004 -0.00295 -0.00007 -0.00285 2.84632 D3 -1.34859 0.00002 -0.00380 -0.00016 -0.00383 -1.35243 D4 2.84104 0.00003 -0.00414 0.00029 -0.00369 2.83734 D5 -1.30004 0.00001 -0.00345 -0.00005 -0.00345 -1.30349 D6 0.78539 -0.00001 -0.00429 -0.00014 -0.00444 0.78095 D7 -1.34298 0.00003 -0.00353 0.00012 -0.00332 -1.34630 D8 0.79913 0.00001 -0.00284 -0.00022 -0.00308 0.79605 D9 2.88455 -0.00001 -0.00368 -0.00031 -0.00406 2.88049 D10 -0.69928 -0.00005 -0.00474 -0.00027 -0.00516 -0.70445 D11 -2.94484 -0.00012 -0.00283 -0.00134 -0.00423 -2.94907 D12 1.26519 -0.00006 -0.00509 -0.00043 -0.00554 1.25965 D13 -2.84150 0.00002 -0.00467 0.00032 -0.00445 -2.84595 D14 1.19613 -0.00006 -0.00276 -0.00076 -0.00352 1.19261 D15 -0.87703 0.00001 -0.00502 0.00015 -0.00483 -0.88186 D16 1.35340 0.00003 -0.00405 -0.00001 -0.00410 1.34930 D17 -0.89215 -0.00005 -0.00214 -0.00108 -0.00317 -0.89532 D18 -2.96531 0.00002 -0.00440 -0.00018 -0.00448 -2.96979 D19 -0.44499 0.00001 0.01014 0.00005 0.01021 -0.43478 D20 1.62317 0.00001 0.01098 0.00069 0.01171 1.63488 D21 -2.59768 -0.00003 0.01118 0.00049 0.01156 -2.58612 D22 -2.59646 0.00002 0.00924 0.00070 0.00997 -2.58649 D23 -0.52830 0.00002 0.01008 0.00134 0.01147 -0.51683 D24 1.53404 -0.00002 0.01027 0.00114 0.01132 1.54536 D25 1.59821 0.00004 0.01056 0.00038 0.01101 1.60922 D26 -2.61681 0.00004 0.01140 0.00101 0.01251 -2.60431 D27 -0.55448 0.00000 0.01159 0.00081 0.01235 -0.54212 D28 0.01633 -0.00004 -0.01311 -0.00017 -0.01333 0.00300 D29 2.19035 0.00004 -0.01673 0.00164 -0.01516 2.17519 D30 -2.01941 0.00000 -0.01456 0.00062 -0.01408 -2.03350 D31 -2.05508 -0.00005 -0.01474 -0.00076 -0.01555 -2.07062 D32 0.11895 0.00003 -0.01836 0.00105 -0.01738 0.10156 D33 2.19237 -0.00000 -0.01619 0.00003 -0.01630 2.17607 D34 2.16841 -0.00005 -0.01412 -0.00098 -0.01500 2.15341 D35 -1.94075 0.00003 -0.01774 0.00083 -0.01684 -1.95759 D36 0.13267 -0.00000 -0.01558 -0.00019 -0.01576 0.11692 D37 0.41759 0.00004 0.01113 0.00024 0.01135 0.42894 D38 2.64327 0.00004 0.01039 0.00074 0.01103 2.65429 D39 -1.54585 0.00003 0.01087 0.00057 0.01128 -1.53457 D40 -1.71744 0.00002 0.01335 -0.00106 0.01236 -1.70507 D41 0.50824 0.00002 0.01260 -0.00056 0.01204 0.52028 D42 2.60231 0.00001 0.01308 -0.00073 0.01230 2.61461 D43 2.46837 0.00003 0.01295 -0.00070 0.01237 2.48074 D44 -1.58914 0.00003 0.01220 -0.00020 0.01204 -1.57709 D45 0.50493 0.00002 0.01268 -0.00037 0.01230 0.51723 D46 1.00938 -0.00000 0.00210 -0.00121 0.00065 1.01003 D47 3.10011 0.00001 0.00220 -0.00120 0.00075 3.10086 D48 -1.06935 0.00002 0.00134 -0.00069 0.00041 -1.06895 D49 3.08200 -0.00002 -0.00105 -0.00012 -0.00091 3.08109 D50 -1.11046 -0.00000 -0.00095 -0.00011 -0.00081 -1.11126 D51 1.00327 0.00001 -0.00181 0.00040 -0.00115 1.00211 D52 -1.09095 -0.00001 -0.00047 -0.00029 -0.00077 -1.09173 D53 0.99977 0.00000 -0.00037 -0.00028 -0.00066 0.99911 D54 3.11349 0.00001 -0.00123 0.00023 -0.00101 3.11249 D55 1.03036 -0.00000 -0.00350 0.00046 -0.00282 1.02755 D56 3.13814 0.00001 -0.00452 0.00100 -0.00329 3.13486 D57 -1.05849 0.00001 -0.00446 0.00109 -0.00315 -1.06164 D58 -1.10176 0.00001 -0.00126 0.00004 -0.00144 -1.10320 D59 1.00602 0.00002 -0.00228 0.00058 -0.00191 1.00411 D60 3.09257 0.00002 -0.00222 0.00066 -0.00177 3.09080 D61 3.09485 -0.00001 -0.00124 -0.00017 -0.00142 3.09343 D62 -1.08055 -0.00000 -0.00225 0.00036 -0.00190 -1.08245 D63 1.00600 0.00000 -0.00220 0.00045 -0.00175 1.00424 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.035499 0.001800 NO RMS Displacement 0.008879 0.001200 NO Predicted change in Energy=-4.112773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.145944 0.147662 -0.026678 2 6 0 0.023099 0.082011 1.502024 3 6 0 1.457702 -0.247020 1.975288 4 6 0 2.168316 -0.970783 0.784441 5 6 0 1.090400 -1.024776 -0.349798 6 6 0 1.611337 -1.050576 -1.788210 7 1 0 2.160683 -0.136076 -2.039424 8 1 0 2.282950 -1.900601 -1.959856 9 1 0 0.779434 -1.140063 -2.497010 10 1 0 0.511850 -1.947440 -0.191226 11 6 0 3.471571 -0.257395 0.396692 12 1 0 4.147262 -0.207612 1.259024 13 1 0 4.001893 -0.776262 -0.409510 14 1 0 3.286810 0.773137 0.067630 15 1 0 2.429530 -1.997313 1.071233 16 1 0 1.993738 0.680799 2.212304 17 1 0 1.462833 -0.850367 2.889593 18 1 0 -0.368897 1.002114 1.948947 19 1 0 -0.665386 -0.727870 1.777247 20 1 0 -0.816900 0.072154 -0.545525 21 1 0 0.606462 1.098508 -0.332811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535035 0.000000 3 C 2.425768 1.546068 0.000000 4 C 2.449250 2.495047 1.564265 0.000000 5 C 1.539810 2.406939 2.479081 1.565669 0.000000 6 C 2.585759 3.825035 3.851393 2.633463 1.530055 7 H 2.861963 4.142304 4.077304 2.944658 2.188636 8 H 3.535443 4.585008 4.347497 2.899805 2.186671 9 H 2.856936 4.249445 4.610751 3.567292 2.172673 10 H 2.133171 2.687871 2.912019 2.156309 1.100534 11 C 3.376849 3.637158 2.558856 1.535495 2.610765 12 H 4.217795 4.141455 2.783580 2.173450 3.549714 13 H 3.983534 4.496821 3.527077 2.196671 2.922690 14 H 3.203928 3.631384 2.832934 2.192283 2.868964 15 H 3.319803 3.209374 2.196655 1.097381 2.181382 16 H 2.951545 2.178638 1.097433 2.190204 3.207706 17 H 3.351850 2.206244 1.095449 2.223482 3.265392 18 H 2.213198 1.095441 2.213028 3.418458 3.394416 19 H 2.163090 1.098028 2.185850 3.012397 2.774033 20 H 1.096345 2.213178 3.410306 3.430459 2.208926 21 H 1.099956 2.177200 2.803993 2.823049 2.177801 6 7 8 9 10 6 C 0.000000 7 H 1.095993 0.000000 8 H 1.096845 1.770545 0.000000 9 H 1.096571 1.767830 1.768478 0.000000 10 H 2.136257 3.068473 2.503406 2.457661 0.000000 11 C 2.977146 2.769080 3.109061 4.049717 3.458591 12 H 4.053041 3.851152 4.086938 5.130255 4.283275 13 H 2.773233 2.540967 2.573418 3.856715 3.687778 14 H 3.094718 2.556268 3.502472 4.065051 3.894733 15 H 3.121243 3.634923 3.036172 4.023686 2.296472 16 H 4.375843 4.332707 4.914692 5.193044 3.857537 17 H 4.684440 5.029157 5.029189 5.437504 3.405788 18 H 4.701192 4.858123 5.544077 5.066964 3.749124 19 H 4.242651 4.785798 4.902440 4.530638 2.597715 20 H 2.949767 3.337828 3.937152 2.797506 2.443331 21 H 2.783257 2.617695 3.801650 3.118473 3.050705 11 12 13 14 15 11 C 0.000000 12 H 1.096656 0.000000 13 H 1.095639 1.768757 0.000000 14 H 1.097458 1.766824 1.771903 0.000000 15 H 2.137328 2.487750 2.481107 3.068801 0.000000 16 H 2.522033 2.517078 3.609657 2.506031 2.943508 17 H 3.255949 3.205939 4.163700 3.731774 2.357206 18 H 4.329556 4.726005 5.275296 4.117764 4.195014 19 H 4.386535 4.868346 5.154390 4.560226 3.418836 20 H 4.403108 5.289383 4.894801 4.208060 4.175632 21 H 3.252613 4.095992 3.879381 2.729557 3.857333 16 17 18 19 20 16 H 0.000000 17 H 1.756431 0.000000 18 H 2.398884 2.769790 0.000000 19 H 3.040487 2.404503 1.763585 0.000000 20 H 3.984440 4.224721 2.699616 2.461355 0.000000 21 H 2.928588 3.862043 2.483353 3.066855 1.767657 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527745 -1.300719 -0.497839 2 6 0 -1.831681 -0.617748 -0.062372 3 6 0 -1.418276 0.852962 0.175185 4 6 0 0.111585 0.842144 0.501271 5 6 0 0.523498 -0.666764 0.431680 6 6 0 1.976021 -0.962795 0.052720 7 1 0 2.212305 -0.615287 -0.959509 8 1 0 2.680011 -0.482111 0.742944 9 1 0 2.169402 -2.041731 0.083870 10 1 0 0.351207 -1.087143 1.434064 11 6 0 0.890259 1.763584 -0.448655 12 1 0 0.503026 2.787631 -0.385148 13 1 0 1.958259 1.798232 -0.206579 14 1 0 0.793538 1.442914 -1.493753 15 1 0 0.280211 1.206526 1.522562 16 1 0 -1.594686 1.441047 -0.734428 17 1 0 -2.007956 1.324744 0.968725 18 1 0 -2.641910 -0.716391 -0.792981 19 1 0 -2.185155 -1.071311 0.873044 20 1 0 -0.560003 -2.393722 -0.418614 21 1 0 -0.300215 -1.057375 -1.546132 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2838500 2.6163152 1.7000009 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.7997367045 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.64D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999993 -0.000434 -0.000185 -0.003835 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.184004618 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000144485 -0.000122698 0.000040066 2 6 -0.000016262 -0.000049576 -0.000052091 3 6 0.000010924 -0.000063303 -0.000072873 4 6 0.000101538 0.000258637 -0.000020640 5 6 0.000021366 0.000234673 -0.000046057 6 6 -0.000089973 -0.000103080 0.000043449 7 1 -0.000037576 0.000016464 0.000031937 8 1 0.000004631 -0.000072509 -0.000092070 9 1 -0.000010290 -0.000007894 -0.000080671 10 1 -0.000074659 -0.000067632 -0.000000468 11 6 -0.000071199 -0.000129319 0.000047116 12 1 0.000069033 0.000023740 0.000020243 13 1 0.000091325 -0.000013961 -0.000022670 14 1 -0.000032427 0.000031437 0.000029617 15 1 0.000089773 -0.000085275 0.000002096 16 1 -0.000027655 0.000019557 0.000033451 17 1 -0.000036736 -0.000015648 0.000100079 18 1 -0.000061128 0.000121873 0.000037817 19 1 -0.000015281 -0.000028200 0.000014452 20 1 -0.000119185 0.000011305 -0.000024727 21 1 0.000059297 0.000041409 0.000011944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258637 RMS 0.000074969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233848 RMS 0.000049970 Search for a local minimum. Step number 14 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 13 14 DE= -3.74D-06 DEPred=-4.11D-06 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 7.05D-02 DXNew= 1.9451D+00 2.1158D-01 Trust test= 9.09D-01 RLast= 7.05D-02 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00021 0.00314 0.00330 0.00522 0.01830 Eigenvalues --- 0.02153 0.03464 0.03905 0.03988 0.04431 Eigenvalues --- 0.04886 0.05004 0.05156 0.05304 0.05335 Eigenvalues --- 0.05440 0.05521 0.05601 0.05746 0.05981 Eigenvalues --- 0.06638 0.06937 0.07198 0.07867 0.08992 Eigenvalues --- 0.10299 0.12363 0.15239 0.15980 0.16000 Eigenvalues --- 0.16003 0.16072 0.16206 0.17182 0.18029 Eigenvalues --- 0.21597 0.22799 0.26101 0.27582 0.28427 Eigenvalues --- 0.28898 0.29097 0.30238 0.31646 0.31934 Eigenvalues --- 0.31965 0.31970 0.31996 0.32019 0.32041 Eigenvalues --- 0.32138 0.32162 0.32197 0.32245 0.32431 Eigenvalues --- 0.33012 0.37225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 RFO step: Lambda=-1.36128843D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.84881 -2.00000 0.06738 0.08381 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02898158 RMS(Int)= 0.00033863 Iteration 2 RMS(Cart)= 0.00046041 RMS(Int)= 0.00006635 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90080 -0.00003 -0.00005 0.00030 0.00032 2.90112 R2 2.90982 -0.00004 -0.00039 -0.00054 -0.00089 2.90893 R3 2.07179 0.00012 0.00011 0.00012 0.00023 2.07202 R4 2.07862 0.00006 -0.00011 0.00002 -0.00009 2.07852 R5 2.92164 0.00001 0.00132 0.00149 0.00282 2.92447 R6 2.07008 0.00014 0.00006 0.00012 0.00018 2.07027 R7 2.07497 0.00003 -0.00011 -0.00008 -0.00019 2.07478 R8 2.95603 0.00009 0.00078 0.00052 0.00123 2.95726 R9 2.07385 0.00001 -0.00032 -0.00018 -0.00050 2.07335 R10 2.07010 0.00009 0.00003 0.00006 0.00009 2.07019 R11 2.95869 0.00023 -0.00123 -0.00166 -0.00294 2.95574 R12 2.90166 -0.00001 0.00035 0.00011 0.00046 2.90213 R13 2.07375 0.00010 -0.00022 0.00019 -0.00003 2.07372 R14 2.89138 0.00005 -0.00002 -0.00010 -0.00013 2.89126 R15 2.07971 0.00010 -0.00010 0.00036 0.00026 2.07997 R16 2.07113 -0.00001 0.00001 -0.00000 0.00001 2.07113 R17 2.07274 0.00007 0.00009 0.00014 0.00023 2.07296 R18 2.07222 0.00006 0.00000 0.00005 0.00006 2.07228 R19 2.07238 0.00006 -0.00001 0.00004 0.00003 2.07241 R20 2.07046 0.00007 -0.00004 0.00008 0.00004 2.07050 R21 2.07389 0.00003 0.00012 0.00007 0.00019 2.07409 A1 1.79825 0.00007 -0.00115 -0.00044 -0.00172 1.79653 A2 1.98021 -0.00008 -0.00040 -0.00048 -0.00082 1.97939 A3 1.92585 0.00001 0.00171 0.00044 0.00217 1.92803 A4 1.96809 -0.00000 0.00012 0.00062 0.00080 1.96889 A5 1.92091 -0.00003 0.00003 -0.00021 -0.00017 1.92074 A6 1.87079 0.00002 -0.00025 0.00006 -0.00021 1.87058 A7 1.81284 -0.00000 0.00204 0.00149 0.00338 1.81623 A8 1.98124 0.00001 -0.00039 -0.00029 -0.00062 1.98062 A9 1.90852 -0.00002 -0.00016 -0.00052 -0.00064 1.90788 A10 1.96699 0.00000 -0.00051 -0.00008 -0.00051 1.96648 A11 1.92636 0.00001 -0.00002 -0.00036 -0.00037 1.92599 A12 1.86804 0.00000 -0.00091 -0.00027 -0.00120 1.86684 A13 1.86185 0.00003 0.00023 0.00060 0.00048 1.86233 A14 1.91709 -0.00003 0.00230 0.00116 0.00357 1.92066 A15 1.95741 -0.00004 -0.00178 -0.00165 -0.00334 1.95406 A16 1.91102 -0.00001 0.00073 0.00070 0.00152 1.91254 A17 1.95890 0.00005 -0.00065 -0.00040 -0.00093 1.95797 A18 1.85782 -0.00000 -0.00070 -0.00032 -0.00107 1.85675 A19 1.82834 -0.00006 -0.00129 -0.00107 -0.00264 1.82570 A20 1.94212 -0.00001 0.00016 -0.00007 0.00020 1.94232 A21 1.91983 0.00003 0.00176 0.00113 0.00294 1.92277 A22 2.00140 0.00011 -0.00198 -0.00124 -0.00313 1.99827 A23 1.89753 -0.00001 0.00114 0.00133 0.00254 1.90007 A24 1.87399 -0.00006 0.00038 0.00005 0.00036 1.87434 A25 1.81729 -0.00004 -0.00212 -0.00128 -0.00363 1.81366 A26 2.00308 -0.00002 0.00155 0.00115 0.00280 2.00588 A27 1.86051 0.00001 0.00052 -0.00028 0.00027 1.86078 A28 2.03446 0.00011 -0.00032 0.00032 0.00012 2.03458 A29 1.86132 0.00000 -0.00021 -0.00013 -0.00032 1.86100 A30 1.87581 -0.00006 0.00053 0.00010 0.00058 1.87639 A31 1.95203 -0.00009 -0.00017 -0.00019 -0.00036 1.95167 A32 1.94836 0.00010 -0.00075 0.00011 -0.00064 1.94772 A33 1.92916 0.00006 0.00017 0.00034 0.00051 1.92967 A34 1.87954 0.00001 -0.00000 0.00012 0.00012 1.87966 A35 1.87569 -0.00001 0.00036 -0.00019 0.00017 1.87586 A36 1.87563 -0.00008 0.00045 -0.00020 0.00025 1.87588 A37 1.92354 0.00005 -0.00010 0.00020 0.00009 1.92363 A38 1.95693 0.00009 -0.00054 0.00014 -0.00040 1.95653 A39 1.94883 -0.00007 -0.00011 -0.00003 -0.00014 1.94869 A40 1.87745 -0.00007 0.00048 -0.00022 0.00026 1.87771 A41 1.87221 -0.00002 0.00030 -0.00017 0.00013 1.87234 A42 1.88131 0.00001 0.00003 0.00006 0.00009 1.88141 D1 0.70397 0.00001 -0.00465 -0.00545 -0.01017 0.69380 D2 2.84632 0.00002 -0.00412 -0.00470 -0.00887 2.83745 D3 -1.35243 0.00001 -0.00563 -0.00558 -0.01123 -1.36366 D4 2.83734 0.00001 -0.00549 -0.00524 -0.01077 2.82657 D5 -1.30349 0.00002 -0.00495 -0.00449 -0.00947 -1.31296 D6 0.78095 0.00002 -0.00647 -0.00538 -0.01184 0.76911 D7 -1.34630 -0.00000 -0.00484 -0.00517 -0.01004 -1.35633 D8 0.79605 0.00001 -0.00431 -0.00442 -0.00873 0.78732 D9 2.88049 0.00000 -0.00582 -0.00531 -0.01110 2.86939 D10 -0.70445 -0.00002 -0.00994 -0.00715 -0.01703 -0.72148 D11 -2.94907 -0.00012 -0.00892 -0.00734 -0.01624 -2.96531 D12 1.25965 -0.00003 -0.01087 -0.00796 -0.01883 1.24082 D13 -2.84595 0.00003 -0.00878 -0.00663 -0.01536 -2.86131 D14 1.19261 -0.00007 -0.00776 -0.00682 -0.01457 1.17804 D15 -0.88186 0.00002 -0.00971 -0.00743 -0.01715 -0.89902 D16 1.34930 0.00001 -0.00856 -0.00697 -0.01551 1.33379 D17 -0.89532 -0.00008 -0.00754 -0.00716 -0.01472 -0.91003 D18 -2.96979 0.00000 -0.00950 -0.00777 -0.01730 -2.98709 D19 -0.43478 0.00005 0.01744 0.01565 0.03311 -0.40167 D20 1.63488 0.00004 0.01968 0.01746 0.03713 1.67201 D21 -2.58612 -0.00001 0.01920 0.01678 0.03603 -2.55009 D22 -2.58649 0.00004 0.01685 0.01506 0.03191 -2.55457 D23 -0.51683 0.00003 0.01909 0.01686 0.03593 -0.48089 D24 1.54536 -0.00002 0.01861 0.01618 0.03483 1.58019 D25 1.60922 0.00003 0.01835 0.01569 0.03403 1.64325 D26 -2.60431 0.00002 0.02060 0.01750 0.03805 -2.56625 D27 -0.54212 -0.00002 0.02011 0.01682 0.03695 -0.50517 D28 0.00300 -0.00004 -0.02336 -0.01968 -0.04303 -0.04003 D29 2.17519 0.00004 -0.02653 -0.02194 -0.04845 2.12674 D30 -2.03350 -0.00001 -0.02482 -0.02119 -0.04597 -2.07947 D31 -2.07062 -0.00003 -0.02662 -0.02178 -0.04837 -2.11899 D32 0.10156 0.00006 -0.02979 -0.02404 -0.05379 0.04777 D33 2.17607 0.00000 -0.02808 -0.02329 -0.05131 2.12475 D34 2.15341 -0.00004 -0.02583 -0.02158 -0.04745 2.10596 D35 -1.95759 0.00004 -0.02900 -0.02385 -0.05287 -2.01046 D36 0.11692 -0.00002 -0.02729 -0.02310 -0.05039 0.06652 D37 0.42894 0.00002 0.02045 0.01644 0.03689 0.46583 D38 2.65429 0.00003 0.02053 0.01712 0.03768 2.69197 D39 -1.53457 0.00002 0.02085 0.01736 0.03826 -1.49631 D40 -1.70507 0.00001 0.02235 0.01804 0.04036 -1.66471 D41 0.52028 0.00002 0.02243 0.01872 0.04115 0.56143 D42 2.61461 0.00001 0.02276 0.01896 0.04174 2.65634 D43 2.48074 0.00002 0.02234 0.01782 0.04012 2.52086 D44 -1.57709 0.00003 0.02242 0.01850 0.04091 -1.53618 D45 0.51723 0.00002 0.02275 0.01874 0.04149 0.55873 D46 1.01003 -0.00001 0.00084 0.00056 0.00150 1.01152 D47 3.10086 -0.00000 0.00102 0.00051 0.00163 3.10249 D48 -1.06895 0.00002 0.00060 0.00067 0.00136 -1.06758 D49 3.08109 -0.00002 -0.00210 -0.00175 -0.00395 3.07714 D50 -1.11126 -0.00002 -0.00192 -0.00180 -0.00382 -1.11508 D51 1.00211 0.00001 -0.00234 -0.00164 -0.00408 0.99803 D52 -1.09173 -0.00000 -0.00164 -0.00081 -0.00246 -1.09418 D53 0.99911 0.00000 -0.00146 -0.00086 -0.00233 0.99678 D54 3.11249 0.00003 -0.00189 -0.00071 -0.00259 3.10990 D55 1.02755 0.00001 -0.00419 -0.00223 -0.00649 1.02106 D56 3.13486 0.00003 -0.00484 -0.00214 -0.00704 3.12781 D57 -1.06164 0.00004 -0.00464 -0.00210 -0.00680 -1.06844 D58 -1.10320 -0.00001 -0.00229 -0.00171 -0.00393 -1.10714 D59 1.00411 0.00002 -0.00294 -0.00161 -0.00449 0.99962 D60 3.09080 0.00002 -0.00275 -0.00157 -0.00425 3.08655 D61 3.09343 -0.00003 -0.00222 -0.00182 -0.00404 3.08939 D62 -1.08245 -0.00001 -0.00287 -0.00173 -0.00459 -1.08704 D63 1.00424 -0.00000 -0.00267 -0.00168 -0.00435 0.99989 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.112589 0.001800 NO RMS Displacement 0.028999 0.001200 NO Predicted change in Energy=-7.106516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.163784 0.159475 -0.030032 2 6 0 0.030931 0.092790 1.497960 3 6 0 1.453664 -0.274794 1.983410 4 6 0 2.173345 -0.971097 0.780836 5 6 0 1.091442 -1.027260 -0.347338 6 6 0 1.606101 -1.076407 -1.787329 7 1 0 2.160817 -0.169234 -2.052910 8 1 0 2.271351 -1.933462 -1.949299 9 1 0 0.770966 -1.169910 -2.491843 10 1 0 0.503323 -1.941436 -0.174492 11 6 0 3.459133 -0.226023 0.393390 12 1 0 4.139164 -0.171934 1.252061 13 1 0 3.994693 -0.724625 -0.422114 14 1 0 3.250621 0.804148 0.077307 15 1 0 2.457068 -1.995955 1.051722 16 1 0 2.001640 0.633375 2.263996 17 1 0 1.430717 -0.909947 2.875693 18 1 0 -0.340904 1.021409 1.944735 19 1 0 -0.680588 -0.699130 1.766373 20 1 0 -0.797548 0.099443 -0.553940 21 1 0 0.640909 1.102802 -0.333810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535206 0.000000 3 C 2.430294 1.547562 0.000000 4 C 2.444184 2.497210 1.564917 0.000000 5 C 1.539341 2.405061 2.475843 1.564112 0.000000 6 C 2.587620 3.826396 3.858017 2.632172 1.529988 7 H 2.861507 4.148946 4.099158 2.945039 2.188321 8 H 3.536354 4.583532 4.345802 2.896443 2.186244 9 H 2.862943 4.249775 4.614672 3.566037 2.173006 10 H 2.133068 2.675504 2.887453 2.154805 1.100671 11 C 3.344730 3.615838 2.559775 1.535740 2.607033 12 H 4.190136 4.124091 2.785205 2.173743 3.546587 13 H 3.951104 4.479538 3.527850 2.196621 2.919940 14 H 3.155263 3.590360 2.833090 2.192480 2.862942 15 H 3.327945 3.232355 2.199377 1.097366 2.181897 16 H 2.977392 2.182370 1.097168 2.191707 3.225715 17 H 3.345447 2.205227 1.095497 2.223435 3.242961 18 H 2.212995 1.095538 2.214071 3.412651 3.391498 19 H 2.162692 1.097926 2.186824 3.031532 2.777685 20 H 1.096468 2.212853 3.412646 3.428394 2.209168 21 H 1.099907 2.178895 2.815644 2.809244 2.177229 6 7 8 9 10 6 C 0.000000 7 H 1.095996 0.000000 8 H 1.096965 1.770721 0.000000 9 H 1.096601 1.767965 1.768762 0.000000 10 H 2.136736 3.068622 2.505180 2.457031 0.000000 11 C 2.985367 2.770060 3.132788 4.054841 3.464382 12 H 4.058618 3.851844 4.103707 5.133959 4.287836 13 H 2.773613 2.516158 2.600670 3.856743 3.705619 14 H 3.117339 2.583210 3.544095 4.079967 3.892208 15 H 3.103212 3.614335 3.007411 4.010255 2.307314 16 H 4.415093 4.393768 4.940977 5.233011 3.849783 17 H 4.669287 5.037145 5.003478 5.414175 3.350769 18 H 4.703187 4.863888 5.542439 5.071623 3.739290 19 H 4.242651 4.789708 4.903441 4.523389 2.590738 20 H 2.946422 3.327315 3.936733 2.797671 2.449782 21 H 2.791643 2.623643 3.806185 3.136756 3.051507 11 12 13 14 15 11 C 0.000000 12 H 1.096670 0.000000 13 H 1.095662 1.768956 0.000000 14 H 1.097561 1.767001 1.772065 0.000000 15 H 2.137800 2.489304 2.480476 3.069167 0.000000 16 H 2.522304 2.498308 3.609933 2.524029 2.930938 17 H 3.277811 3.242920 4.181369 3.752483 2.357897 18 H 4.289876 4.687737 5.239085 4.053830 4.210772 19 H 4.387049 4.875702 5.162207 4.535106 3.469491 20 H 4.372950 5.263688 4.864364 4.157253 4.190629 21 H 3.199529 4.046941 3.820361 2.658723 3.849731 16 17 18 19 20 16 H 0.000000 17 H 1.755554 0.000000 18 H 2.395832 2.781269 0.000000 19 H 3.036042 2.394294 1.762797 0.000000 20 H 4.007656 4.212649 2.702207 2.456675 0.000000 21 H 2.969941 3.869866 2.482408 3.066608 1.767581 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488091 -1.298174 -0.517330 2 6 0 -1.811972 -0.659667 -0.074040 3 6 0 -1.441078 0.815496 0.211055 4 6 0 0.095960 0.844348 0.503709 5 6 0 0.539592 -0.653737 0.430373 6 6 0 2.003017 -0.917320 0.070129 7 1 0 2.244845 -0.561739 -0.937982 8 1 0 2.686745 -0.422828 0.771077 9 1 0 2.219804 -1.991829 0.101209 10 1 0 0.361332 -1.084182 1.427578 11 6 0 0.831848 1.774755 -0.471642 12 1 0 0.422792 2.790301 -0.408216 13 1 0 1.903934 1.835520 -0.253889 14 1 0 0.719073 1.442265 -1.511532 15 1 0 0.280960 1.219956 1.518059 16 1 0 -1.659741 1.434858 -0.667782 17 1 0 -2.027298 1.233041 1.036959 18 1 0 -2.613507 -0.758052 -0.814355 19 1 0 -2.161979 -1.149663 0.844023 20 1 0 -0.491590 -2.393105 -0.459397 21 1 0 -0.261026 -1.028754 -1.559275 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2888696 2.6090891 1.7085026 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.9013403674 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.67D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999918 -0.001593 -0.000758 -0.012719 Ang= -1.47 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.184009829 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078346 -0.000282013 -0.000105989 2 6 -0.000095174 0.000252902 0.000105067 3 6 0.000170436 -0.000173138 -0.000112584 4 6 -0.000036900 0.000229098 -0.000012470 5 6 0.000218284 0.000234522 -0.000052383 6 6 -0.000033872 -0.000010625 0.000123940 7 1 -0.000037359 0.000009314 -0.000016194 8 1 -0.000009387 -0.000034477 -0.000078617 9 1 0.000018928 0.000000177 -0.000059218 10 1 -0.000084674 -0.000090116 -0.000007365 11 6 -0.000139716 -0.000088046 0.000030179 12 1 0.000058949 0.000020361 -0.000023744 13 1 0.000089823 -0.000002508 -0.000003282 14 1 0.000021715 -0.000018808 0.000035621 15 1 0.000040220 -0.000095966 0.000091547 16 1 -0.000029970 0.000052368 0.000014939 17 1 -0.000036798 -0.000069427 0.000008488 18 1 -0.000012378 0.000075769 -0.000010514 19 1 0.000021618 -0.000029609 -0.000013115 20 1 -0.000064360 0.000002864 0.000022044 21 1 0.000018961 0.000017358 0.000063650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282013 RMS 0.000093103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122557 RMS 0.000039868 Search for a local minimum. Step number 15 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.21D-06 DEPred=-7.11D-06 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 1.9451D+00 6.7851D-01 Trust test= 7.33D-01 RLast= 2.26D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00020 0.00313 0.00329 0.00519 0.01825 Eigenvalues --- 0.02134 0.03473 0.03900 0.04012 0.04445 Eigenvalues --- 0.04877 0.05016 0.05166 0.05317 0.05344 Eigenvalues --- 0.05451 0.05518 0.05594 0.05769 0.05985 Eigenvalues --- 0.06650 0.06975 0.07262 0.08177 0.09193 Eigenvalues --- 0.10281 0.12308 0.15258 0.15981 0.16000 Eigenvalues --- 0.16003 0.16081 0.16274 0.17440 0.18096 Eigenvalues --- 0.21266 0.23070 0.26173 0.27668 0.28375 Eigenvalues --- 0.28934 0.29097 0.30286 0.31653 0.31933 Eigenvalues --- 0.31969 0.31972 0.31997 0.32004 0.32078 Eigenvalues --- 0.32138 0.32161 0.32200 0.32250 0.32454 Eigenvalues --- 0.33434 0.35454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 RFO step: Lambda=-1.87847548D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.54223 2.33940 -1.88162 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00340961 RMS(Int)= 0.00005737 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00005707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90112 0.00002 -0.00037 0.00028 -0.00003 2.90108 R2 2.90893 0.00000 0.00017 -0.00025 -0.00004 2.90889 R3 2.07202 0.00005 -0.00003 0.00011 0.00008 2.07210 R4 2.07852 0.00001 -0.00015 0.00015 -0.00000 2.07852 R5 2.92447 0.00009 0.00006 0.00033 0.00041 2.92487 R6 2.07027 0.00006 -0.00006 0.00014 0.00008 2.07035 R7 2.07478 0.00000 -0.00006 0.00007 0.00001 2.07479 R8 2.95726 -0.00006 0.00013 -0.00013 -0.00006 2.95720 R9 2.07335 0.00003 -0.00015 0.00012 -0.00003 2.07332 R10 2.07019 0.00005 -0.00004 0.00011 0.00007 2.07026 R11 2.95574 0.00009 0.00028 -0.00024 -0.00001 2.95574 R12 2.90213 -0.00003 0.00023 -0.00021 0.00003 2.90216 R13 2.07372 0.00012 -0.00035 0.00040 0.00005 2.07377 R14 2.89126 0.00001 0.00012 -0.00010 0.00002 2.89128 R15 2.07997 0.00012 -0.00043 0.00047 0.00005 2.08001 R16 2.07113 -0.00001 0.00001 0.00000 0.00001 2.07115 R17 2.07296 0.00003 -0.00005 0.00010 0.00005 2.07302 R18 2.07228 0.00002 -0.00005 0.00009 0.00004 2.07231 R19 2.07241 0.00002 -0.00006 0.00009 0.00003 2.07243 R20 2.07050 0.00005 -0.00012 0.00015 0.00004 2.07054 R21 2.07409 -0.00003 0.00003 -0.00002 0.00001 2.07410 A1 1.79653 0.00006 -0.00018 0.00050 0.00021 1.79674 A2 1.97939 -0.00004 -0.00013 -0.00018 -0.00027 1.97912 A3 1.92803 -0.00006 0.00119 -0.00092 0.00029 1.92831 A4 1.96889 0.00003 -0.00055 0.00051 0.00001 1.96890 A5 1.92074 -0.00003 0.00004 -0.00019 -0.00014 1.92060 A6 1.87058 0.00003 -0.00031 0.00024 -0.00008 1.87050 A7 1.81623 -0.00005 0.00100 -0.00020 0.00067 1.81690 A8 1.98062 0.00003 -0.00040 0.00003 -0.00032 1.98030 A9 1.90788 -0.00002 0.00039 -0.00036 0.00005 1.90793 A10 1.96648 0.00006 -0.00048 0.00033 -0.00009 1.96639 A11 1.92599 -0.00002 0.00018 -0.00027 -0.00008 1.92591 A12 1.86684 0.00001 -0.00062 0.00042 -0.00022 1.86662 A13 1.86233 0.00007 0.00007 0.00043 0.00019 1.86252 A14 1.92066 -0.00004 0.00134 -0.00074 0.00070 1.92136 A15 1.95406 -0.00004 -0.00058 -0.00018 -0.00068 1.95338 A16 1.91254 -0.00002 0.00020 0.00008 0.00035 1.91289 A17 1.95797 -0.00001 -0.00070 0.00017 -0.00043 1.95754 A18 1.85675 0.00003 -0.00024 0.00021 -0.00008 1.85667 A19 1.82570 -0.00002 0.00007 -0.00007 -0.00024 1.82546 A20 1.94232 -0.00001 0.00015 -0.00005 0.00020 1.94253 A21 1.92277 -0.00000 0.00040 -0.00033 0.00011 1.92288 A22 1.99827 0.00005 -0.00090 0.00056 -0.00027 1.99800 A23 1.90007 0.00001 -0.00013 0.00020 0.00015 1.90022 A24 1.87434 -0.00003 0.00044 -0.00032 0.00006 1.87440 A25 1.81366 0.00000 -0.00057 0.00038 -0.00038 1.81328 A26 2.00588 -0.00002 0.00002 -0.00003 0.00007 2.00595 A27 1.86078 -0.00002 0.00090 -0.00068 0.00024 1.86102 A28 2.03458 0.00006 -0.00074 0.00067 0.00003 2.03461 A29 1.86100 -0.00001 -0.00000 -0.00008 -0.00006 1.86095 A30 1.87639 -0.00001 0.00053 -0.00037 0.00011 1.87650 A31 1.95167 -0.00002 -0.00000 -0.00012 -0.00013 1.95154 A32 1.94772 0.00009 -0.00076 0.00073 -0.00003 1.94769 A33 1.92967 0.00006 -0.00016 0.00025 0.00009 1.92976 A34 1.87966 -0.00001 -0.00008 0.00015 0.00007 1.87973 A35 1.87586 -0.00004 0.00047 -0.00049 -0.00002 1.87583 A36 1.87588 -0.00008 0.00061 -0.00059 0.00002 1.87590 A37 1.92363 0.00006 -0.00025 0.00030 0.00005 1.92368 A38 1.95653 0.00008 -0.00070 0.00064 -0.00006 1.95648 A39 1.94869 -0.00001 0.00000 -0.00003 -0.00003 1.94867 A40 1.87771 -0.00008 0.00061 -0.00062 -0.00001 1.87770 A41 1.87234 -0.00004 0.00044 -0.00044 0.00000 1.87235 A42 1.88141 -0.00002 -0.00003 0.00007 0.00004 1.88145 D1 0.69380 -0.00008 -0.00115 -0.00132 -0.00253 0.69127 D2 2.83745 -0.00003 -0.00130 -0.00103 -0.00237 2.83508 D3 -1.36366 -0.00002 -0.00207 -0.00073 -0.00281 -1.36647 D4 2.82657 -0.00003 -0.00202 -0.00047 -0.00252 2.82405 D5 -1.31296 0.00002 -0.00216 -0.00018 -0.00236 -1.31532 D6 0.76911 0.00004 -0.00293 0.00012 -0.00281 0.76630 D7 -1.35633 -0.00006 -0.00164 -0.00094 -0.00260 -1.35894 D8 0.78732 -0.00001 -0.00179 -0.00066 -0.00245 0.78487 D9 2.86939 0.00001 -0.00256 -0.00035 -0.00289 2.86650 D10 -0.72148 0.00005 -0.00192 0.00091 -0.00095 -0.72243 D11 -2.96531 -0.00001 -0.00052 -0.00024 -0.00074 -2.96605 D12 1.24082 0.00003 -0.00181 0.00072 -0.00109 1.23973 D13 -2.86131 0.00004 -0.00134 0.00053 -0.00077 -2.86208 D14 1.17804 -0.00002 0.00005 -0.00062 -0.00056 1.17749 D15 -0.89902 0.00002 -0.00123 0.00034 -0.00090 -0.89992 D16 1.33379 0.00000 -0.00062 0.00002 -0.00058 1.33322 D17 -0.91003 -0.00006 0.00078 -0.00113 -0.00036 -0.91040 D18 -2.98709 -0.00002 -0.00051 -0.00017 -0.00071 -2.98780 D19 -0.40167 0.00007 0.00405 0.00100 0.00508 -0.39659 D20 1.67201 0.00007 0.00504 0.00095 0.00598 1.67799 D21 -2.55009 0.00005 0.00525 0.00061 0.00591 -2.54419 D22 -2.55457 0.00003 0.00415 0.00091 0.00508 -2.54950 D23 -0.48089 0.00003 0.00514 0.00085 0.00598 -0.47491 D24 1.58019 0.00002 0.00535 0.00052 0.00590 1.58609 D25 1.64325 0.00000 0.00513 0.00035 0.00547 1.64872 D26 -2.56625 -0.00000 0.00612 0.00029 0.00637 -2.55988 D27 -0.50517 -0.00001 0.00633 -0.00005 0.00629 -0.49888 D28 -0.04003 -0.00002 -0.00538 -0.00025 -0.00561 -0.04564 D29 2.12674 0.00003 -0.00635 0.00036 -0.00597 2.12077 D30 -2.07947 -0.00002 -0.00546 -0.00029 -0.00570 -2.08517 D31 -2.11899 0.00000 -0.00711 0.00035 -0.00674 -2.12573 D32 0.04777 0.00005 -0.00808 0.00096 -0.00710 0.04067 D33 2.12475 0.00000 -0.00719 0.00031 -0.00683 2.11792 D34 2.10596 -0.00002 -0.00650 -0.00007 -0.00660 2.09936 D35 -2.01046 0.00002 -0.00748 0.00054 -0.00696 -2.01742 D36 0.06652 -0.00002 -0.00658 -0.00011 -0.00669 0.05983 D37 0.46583 -0.00003 0.00447 -0.00045 0.00402 0.46984 D38 2.69197 -0.00002 0.00350 0.00029 0.00382 2.69579 D39 -1.49631 -0.00001 0.00371 0.00018 0.00393 -1.49238 D40 -1.66471 -0.00004 0.00479 -0.00068 0.00409 -1.66062 D41 0.56143 -0.00002 0.00382 0.00006 0.00389 0.56532 D42 2.65634 -0.00001 0.00403 -0.00004 0.00400 2.66034 D43 2.52086 -0.00004 0.00490 -0.00078 0.00409 2.52495 D44 -1.53618 -0.00003 0.00394 -0.00004 0.00389 -1.53230 D45 0.55873 -0.00001 0.00415 -0.00015 0.00400 0.56273 D46 1.01152 -0.00001 0.00053 -0.00030 0.00031 1.01184 D47 3.10249 -0.00002 0.00067 -0.00046 0.00029 3.10278 D48 -1.06758 0.00000 0.00014 0.00007 0.00029 -1.06730 D49 3.07714 -0.00001 0.00009 -0.00004 -0.00003 3.07711 D50 -1.11508 -0.00002 0.00023 -0.00020 -0.00005 -1.11514 D51 0.99803 0.00001 -0.00030 0.00032 -0.00006 0.99798 D52 -1.09418 0.00002 -0.00033 0.00034 0.00002 -1.09416 D53 0.99678 0.00000 -0.00018 0.00018 0.00000 0.99678 D54 3.10990 0.00003 -0.00071 0.00071 -0.00000 3.10989 D55 1.02106 0.00001 -0.00233 0.00147 -0.00091 1.02015 D56 3.12781 0.00004 -0.00297 0.00210 -0.00093 3.12689 D57 -1.06844 0.00004 -0.00281 0.00200 -0.00086 -1.06930 D58 -1.10714 -0.00002 -0.00091 0.00039 -0.00046 -1.10760 D59 0.99962 0.00001 -0.00155 0.00101 -0.00048 0.99914 D60 3.08655 0.00000 -0.00138 0.00092 -0.00041 3.08613 D61 3.08939 -0.00004 -0.00083 0.00034 -0.00049 3.08890 D62 -1.08704 -0.00001 -0.00147 0.00096 -0.00050 -1.08754 D63 0.99989 -0.00001 -0.00130 0.00086 -0.00044 0.99945 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.014233 0.001800 NO RMS Displacement 0.003410 0.001200 NO Predicted change in Energy=-4.948351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165363 0.160170 -0.030513 2 6 0 0.032078 0.094659 1.497474 3 6 0 1.453231 -0.278069 1.984310 4 6 0 2.174007 -0.971074 0.780529 5 6 0 1.091604 -1.027823 -0.347130 6 6 0 1.605599 -1.078955 -1.787301 7 1 0 2.160372 -0.172192 -2.054190 8 1 0 2.270614 -1.936385 -1.948431 9 1 0 0.770168 -1.173144 -2.491404 10 1 0 0.502909 -1.941388 -0.172869 11 6 0 3.457829 -0.222555 0.393151 12 1 0 4.138443 -0.168115 1.251357 13 1 0 3.993859 -0.718864 -0.423469 14 1 0 3.246726 0.807583 0.078662 15 1 0 2.460193 -1.995702 1.049790 16 1 0 2.002914 0.627225 2.270726 17 1 0 1.426359 -0.917479 2.873483 18 1 0 -0.336512 1.024993 1.943480 19 1 0 -0.682649 -0.694267 1.766197 20 1 0 -0.796098 0.100956 -0.554366 21 1 0 0.643622 1.102656 -0.335109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535188 0.000000 3 C 2.431084 1.547776 0.000000 4 C 2.443799 2.497530 1.564884 0.000000 5 C 1.539317 2.405229 2.475585 1.564108 0.000000 6 C 2.587666 3.826629 3.858716 2.632200 1.529999 7 H 2.861083 4.149117 4.101310 2.945171 2.188247 8 H 3.536388 4.583715 4.345639 2.896270 2.186256 9 H 2.863477 4.250088 4.615165 3.566110 2.173096 10 H 2.133249 2.675298 2.884990 2.154773 1.100695 11 C 3.341602 3.613298 2.559938 1.535754 2.606817 12 H 4.187640 4.122118 2.785619 2.173806 3.546475 13 H 3.947720 4.477449 3.527958 2.196607 2.919652 14 H 3.150534 3.585422 2.833154 2.192479 2.862616 15 H 3.328826 3.235084 2.199446 1.097390 2.182020 16 H 2.981683 2.183057 1.097152 2.191921 3.228443 17 H 3.344343 2.204958 1.095534 2.223129 3.239843 18 H 2.212791 1.095582 2.214231 3.411663 3.391234 19 H 2.162719 1.097930 2.186957 3.034575 2.779458 20 H 1.096510 2.212682 3.412919 3.428223 2.209187 21 H 1.099905 2.179084 2.818080 2.808395 2.177103 6 7 8 9 10 6 C 0.000000 7 H 1.096003 0.000000 8 H 1.096994 1.770796 0.000000 9 H 1.096621 1.767973 1.768813 0.000000 10 H 2.136846 3.068650 2.505479 2.457077 0.000000 11 C 2.986393 2.770453 3.135234 4.055588 3.465014 12 H 4.059356 3.852197 4.105387 5.134551 4.288360 13 H 2.773713 2.513916 2.603351 3.856800 3.707303 14 H 3.119958 2.586345 3.548417 4.081894 3.892126 15 H 3.101587 3.612447 3.004794 4.009095 2.308421 16 H 4.420011 4.400996 4.944193 5.238213 3.849538 17 H 4.667023 5.037478 5.000178 5.410911 3.343862 18 H 4.702884 4.863029 5.542007 5.071956 3.739382 19 H 4.243986 4.790688 4.905414 4.524065 2.592458 20 H 2.946264 3.326379 3.936864 2.797970 2.450332 21 H 2.791718 2.623168 3.806006 3.137656 3.051611 11 12 13 14 15 11 C 0.000000 12 H 1.096685 0.000000 13 H 1.095682 1.768975 0.000000 14 H 1.097567 1.767020 1.772113 0.000000 15 H 2.137873 2.489423 2.480512 3.069223 0.000000 16 H 2.522736 2.496430 3.610333 2.526805 2.929084 17 H 3.280523 3.247805 4.183466 3.755076 2.357378 18 H 4.284498 4.682709 5.234080 4.045295 4.212462 19 H 4.387634 4.876969 5.163813 4.532474 3.476266 20 H 4.370165 5.261438 4.861370 4.152646 4.191983 21 H 3.194731 4.042958 3.814424 2.652249 3.849376 16 17 18 19 20 16 H 0.000000 17 H 1.755517 0.000000 18 H 2.395459 2.783131 0.000000 19 H 3.035315 2.392451 1.762695 0.000000 20 H 4.011554 4.210305 2.702646 2.455659 0.000000 21 H 2.977261 3.871522 2.481665 3.066499 1.767560 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.483647 -1.298268 -0.518790 2 6 0 -1.809751 -0.664102 -0.075979 3 6 0 -1.443509 0.811264 0.215178 4 6 0 0.094150 0.844732 0.503880 5 6 0 0.541514 -0.652237 0.430518 6 6 0 2.005969 -0.912169 0.071765 7 1 0 2.247781 -0.556044 -0.936166 8 1 0 2.687740 -0.415842 0.773366 9 1 0 2.225521 -1.986130 0.103108 10 1 0 0.363092 -1.083438 1.427394 11 6 0 0.825239 1.776002 -0.474274 12 1 0 0.413882 2.790633 -0.410819 13 1 0 1.897737 1.839591 -0.259279 14 1 0 0.710609 1.442185 -1.513543 15 1 0 0.280787 1.221758 1.517430 16 1 0 -1.667442 1.434732 -0.659398 17 1 0 -2.028823 1.221804 1.045274 18 1 0 -2.609458 -0.761980 -0.818400 19 1 0 -2.160735 -1.158133 0.839551 20 1 0 -0.484345 -2.393312 -0.462106 21 1 0 -0.256145 -1.027154 -1.560198 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2890085 2.6082300 1.7093129 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.9021935872 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.67D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000140 -0.000087 -0.001425 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=40912049. 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. SCF Done: E(RB3LYP) = -275.184010246 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100954 -0.000293961 -0.000161731 2 6 -0.000122488 0.000292727 0.000151096 3 6 0.000179743 -0.000193667 -0.000080544 4 6 -0.000084181 0.000173922 -0.000069538 5 6 0.000264055 0.000243834 -0.000003830 6 6 -0.000026994 -0.000011252 0.000134763 7 1 -0.000033418 0.000001428 -0.000022753 8 1 -0.000016073 -0.000019793 -0.000075979 9 1 0.000026899 0.000000407 -0.000046360 10 1 -0.000086178 -0.000080422 -0.000004027 11 6 -0.000144316 -0.000080835 0.000026961 12 1 0.000048266 0.000018586 -0.000031807 13 1 0.000081677 0.000006292 0.000004987 14 1 0.000030255 -0.000021295 0.000032365 15 1 0.000042154 -0.000082996 0.000086220 16 1 -0.000041630 0.000049543 0.000004843 17 1 -0.000027641 -0.000047394 -0.000005138 18 1 -0.000002776 0.000048229 -0.000017557 19 1 0.000038317 -0.000025109 -0.000025095 20 1 -0.000039790 0.000008393 0.000027813 21 1 0.000015072 0.000013365 0.000075313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293961 RMS 0.000098879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112053 RMS 0.000037076 Search for a local minimum. Step number 16 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -4.17D-07 DEPred=-4.95D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 2.99D-02 DXMaxT set to 1.16D+00 ITU= 0 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00309 0.00325 0.00446 0.01808 Eigenvalues --- 0.02091 0.03470 0.03899 0.04056 0.04436 Eigenvalues --- 0.04872 0.05014 0.05165 0.05315 0.05350 Eigenvalues --- 0.05446 0.05516 0.05593 0.05739 0.05981 Eigenvalues --- 0.06648 0.06987 0.07208 0.07857 0.09316 Eigenvalues --- 0.10278 0.12279 0.15317 0.15974 0.15998 Eigenvalues --- 0.16001 0.16034 0.16378 0.16826 0.17770 Eigenvalues --- 0.20006 0.24602 0.26145 0.27694 0.28164 Eigenvalues --- 0.28920 0.29090 0.30479 0.31631 0.31800 Eigenvalues --- 0.31959 0.31970 0.31989 0.32004 0.32101 Eigenvalues --- 0.32138 0.32144 0.32199 0.32243 0.32430 Eigenvalues --- 0.33065 0.35316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.45636791D-06. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.98374 -0.92021 0.90395 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00286428 RMS(Int)= 0.00004124 Iteration 2 RMS(Cart)= 0.00000680 RMS(Int)= 0.00004090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90108 0.00005 0.00004 0.00025 0.00025 2.90133 R2 2.90889 -0.00000 0.00001 -0.00005 -0.00007 2.90882 R3 2.07210 0.00002 0.00012 -0.00004 0.00008 2.07218 R4 2.07852 -0.00000 0.00008 -0.00006 0.00003 2.07854 R5 2.92487 0.00010 0.00021 0.00057 0.00076 2.92564 R6 2.07035 0.00003 0.00016 -0.00006 0.00010 2.07045 R7 2.07479 -0.00001 0.00009 -0.00011 -0.00002 2.07476 R8 2.95720 -0.00005 -0.00044 -0.00015 -0.00054 2.95666 R9 2.07332 0.00002 0.00011 -0.00008 0.00003 2.07335 R10 2.07026 0.00002 0.00014 -0.00003 0.00011 2.07037 R11 2.95574 0.00001 0.00045 -0.00049 -0.00000 2.95573 R12 2.90216 -0.00003 -0.00015 -0.00003 -0.00018 2.90198 R13 2.07377 0.00011 0.00027 0.00003 0.00030 2.07407 R14 2.89128 -0.00000 0.00001 -0.00004 -0.00003 2.89125 R15 2.08001 0.00011 0.00024 0.00006 0.00030 2.08032 R16 2.07115 -0.00001 0.00002 0.00001 0.00003 2.07118 R17 2.07302 0.00002 0.00008 -0.00002 0.00006 2.07308 R18 2.07231 0.00001 0.00009 -0.00001 0.00008 2.07240 R19 2.07243 0.00001 0.00008 -0.00001 0.00007 2.07250 R20 2.07054 0.00003 0.00012 -0.00000 0.00012 2.07066 R21 2.07410 -0.00003 -0.00003 -0.00003 -0.00007 2.07403 A1 1.79674 0.00006 0.00086 0.00049 0.00141 1.79816 A2 1.97912 -0.00003 -0.00030 -0.00018 -0.00052 1.97860 A3 1.92831 -0.00007 -0.00045 -0.00020 -0.00066 1.92765 A4 1.96890 0.00003 0.00012 0.00006 0.00014 1.96904 A5 1.92060 -0.00003 -0.00027 -0.00010 -0.00038 1.92022 A6 1.87050 0.00003 0.00003 -0.00005 -0.00001 1.87049 A7 1.81690 -0.00007 0.00017 0.00056 0.00081 1.81771 A8 1.98030 0.00004 -0.00032 -0.00036 -0.00071 1.97959 A9 1.90793 -0.00002 0.00005 0.00005 0.00008 1.90802 A10 1.96639 0.00006 0.00015 0.00001 0.00012 1.96651 A11 1.92591 -0.00002 -0.00018 -0.00029 -0.00047 1.92544 A12 1.86662 0.00001 0.00011 0.00002 0.00015 1.86677 A13 1.86252 0.00006 0.00025 0.00029 0.00075 1.86327 A14 1.92136 -0.00005 0.00002 0.00033 0.00028 1.92164 A15 1.95338 -0.00003 -0.00040 -0.00056 -0.00102 1.95236 A16 1.91289 -0.00001 0.00029 0.00044 0.00068 1.91357 A17 1.95754 -0.00001 -0.00033 -0.00045 -0.00085 1.95669 A18 1.85667 0.00003 0.00017 -0.00001 0.00019 1.85686 A19 1.82546 -0.00001 0.00003 -0.00000 0.00020 1.82566 A20 1.94253 -0.00001 0.00029 0.00009 0.00032 1.94284 A21 1.92288 -0.00000 -0.00057 -0.00012 -0.00073 1.92216 A22 1.99800 0.00003 0.00054 -0.00014 0.00034 1.99834 A23 1.90022 0.00002 -0.00017 0.00024 0.00003 1.90024 A24 1.87440 -0.00003 -0.00017 -0.00007 -0.00020 1.87421 A25 1.81328 0.00002 0.00025 0.00005 0.00045 1.81372 A26 2.00595 -0.00002 -0.00044 -0.00021 -0.00071 2.00524 A27 1.86102 -0.00003 -0.00000 0.00007 0.00005 1.86107 A28 2.03461 0.00004 0.00039 0.00006 0.00038 2.03499 A29 1.86095 -0.00001 -0.00005 -0.00000 -0.00007 1.86088 A30 1.87650 -0.00000 -0.00015 0.00004 -0.00008 1.87642 A31 1.95154 -0.00000 -0.00017 0.00007 -0.00010 1.95144 A32 1.94769 0.00009 0.00044 0.00013 0.00057 1.94827 A33 1.92976 0.00005 0.00016 0.00000 0.00016 1.92992 A34 1.87973 -0.00002 0.00016 -0.00001 0.00015 1.87987 A35 1.87583 -0.00004 -0.00030 -0.00011 -0.00041 1.87542 A36 1.87590 -0.00007 -0.00031 -0.00011 -0.00042 1.87548 A37 1.92368 0.00006 0.00021 0.00002 0.00023 1.92391 A38 1.95648 0.00008 0.00030 0.00005 0.00035 1.95682 A39 1.94867 0.00001 -0.00002 0.00019 0.00016 1.94883 A40 1.87770 -0.00008 -0.00037 -0.00015 -0.00052 1.87718 A41 1.87235 -0.00004 -0.00023 -0.00009 -0.00033 1.87202 A42 1.88145 -0.00003 0.00008 -0.00004 0.00004 1.88149 D1 0.69127 -0.00009 -0.00243 -0.00321 -0.00560 0.68567 D2 2.83508 -0.00004 -0.00231 -0.00302 -0.00531 2.82978 D3 -1.36647 -0.00001 -0.00234 -0.00319 -0.00552 -1.37200 D4 2.82405 -0.00003 -0.00188 -0.00292 -0.00478 2.81927 D5 -1.31532 0.00002 -0.00176 -0.00274 -0.00449 -1.31981 D6 0.76630 0.00004 -0.00179 -0.00291 -0.00471 0.76160 D7 -1.35894 -0.00006 -0.00238 -0.00326 -0.00563 -1.36456 D8 0.78487 -0.00001 -0.00226 -0.00308 -0.00533 0.77954 D9 2.86650 0.00001 -0.00229 -0.00325 -0.00555 2.86095 D10 -0.72243 0.00005 0.00248 0.00031 0.00276 -0.71967 D11 -2.96605 -0.00000 0.00208 0.00034 0.00240 -2.96364 D12 1.23973 0.00003 0.00253 0.00036 0.00289 1.24262 D13 -2.86208 0.00003 0.00223 0.00019 0.00240 -2.85969 D14 1.17749 -0.00002 0.00183 0.00021 0.00204 1.17953 D15 -0.89992 0.00002 0.00228 0.00024 0.00253 -0.89739 D16 1.33322 -0.00001 0.00230 0.00029 0.00258 1.33580 D17 -0.91040 -0.00006 0.00190 0.00031 0.00222 -0.90817 D18 -2.98780 -0.00002 0.00235 0.00034 0.00271 -2.98509 D19 -0.39659 0.00007 0.00147 0.00477 0.00622 -0.39038 D20 1.67799 0.00007 0.00198 0.00564 0.00762 1.68561 D21 -2.54419 0.00005 0.00195 0.00548 0.00740 -2.53679 D22 -2.54950 0.00003 0.00166 0.00483 0.00648 -2.54302 D23 -0.47491 0.00003 0.00217 0.00570 0.00788 -0.46703 D24 1.58609 0.00002 0.00214 0.00555 0.00766 1.59375 D25 1.64872 -0.00001 0.00154 0.00499 0.00654 1.65525 D26 -2.55988 -0.00001 0.00205 0.00586 0.00794 -2.55194 D27 -0.49888 -0.00002 0.00202 0.00571 0.00772 -0.49116 D28 -0.04564 -0.00001 0.00013 -0.00446 -0.00435 -0.04999 D29 2.12077 0.00002 0.00097 -0.00458 -0.00363 2.11714 D30 -2.08517 -0.00002 0.00058 -0.00469 -0.00414 -2.08931 D31 -2.12573 0.00002 -0.00021 -0.00526 -0.00549 -2.13122 D32 0.04067 0.00005 0.00064 -0.00538 -0.00476 0.03591 D33 2.11792 0.00000 0.00024 -0.00548 -0.00528 2.11264 D34 2.09936 -0.00001 -0.00041 -0.00525 -0.00564 2.09373 D35 -2.01742 0.00002 0.00044 -0.00537 -0.00492 -2.02233 D36 0.05983 -0.00002 0.00004 -0.00547 -0.00543 0.05440 D37 0.46984 -0.00003 -0.00163 0.00255 0.00092 0.47077 D38 2.69579 -0.00002 -0.00172 0.00236 0.00062 2.69640 D39 -1.49238 -0.00001 -0.00171 0.00245 0.00070 -1.49167 D40 -1.66062 -0.00003 -0.00235 0.00252 0.00019 -1.66043 D41 0.56532 -0.00002 -0.00244 0.00233 -0.00012 0.56520 D42 2.66034 -0.00001 -0.00243 0.00241 -0.00003 2.66031 D43 2.52495 -0.00004 -0.00235 0.00253 0.00020 2.52515 D44 -1.53230 -0.00002 -0.00245 0.00234 -0.00011 -1.53240 D45 0.56273 -0.00001 -0.00244 0.00242 -0.00002 0.56271 D46 1.01184 -0.00001 0.00006 0.00044 0.00044 1.01228 D47 3.10278 -0.00002 -0.00007 0.00030 0.00017 3.10295 D48 -1.06730 0.00000 0.00023 0.00042 0.00059 -1.06670 D49 3.07711 -0.00001 0.00069 0.00041 0.00116 3.07827 D50 -1.11514 -0.00002 0.00056 0.00027 0.00089 -1.11424 D51 0.99798 0.00001 0.00086 0.00039 0.00131 0.99929 D52 -1.09416 0.00002 0.00070 0.00058 0.00127 -1.09289 D53 0.99678 0.00000 0.00057 0.00044 0.00100 0.99778 D54 3.10989 0.00003 0.00086 0.00056 0.00142 3.11131 D55 1.02015 0.00001 0.00062 -0.00022 0.00043 1.02058 D56 3.12689 0.00004 0.00101 -0.00009 0.00095 3.12784 D57 -1.06930 0.00004 0.00101 -0.00014 0.00091 -1.06839 D58 -1.10760 -0.00003 0.00031 -0.00017 0.00010 -1.10749 D59 0.99914 0.00000 0.00070 -0.00004 0.00062 0.99976 D60 3.08613 -0.00000 0.00070 -0.00008 0.00058 3.08672 D61 3.08890 -0.00004 0.00024 -0.00023 0.00001 3.08891 D62 -1.08754 -0.00001 0.00063 -0.00010 0.00053 -1.08702 D63 0.99945 -0.00001 0.00064 -0.00015 0.00049 0.99994 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.011986 0.001800 NO RMS Displacement 0.002864 0.001200 NO Predicted change in Energy=-1.089162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164564 0.158383 -0.031148 2 6 0 0.032962 0.097406 1.497305 3 6 0 1.453180 -0.279899 1.984630 4 6 0 2.174518 -0.970987 0.780458 5 6 0 1.092132 -1.028689 -0.347167 6 6 0 1.605574 -1.079083 -1.787545 7 1 0 2.159390 -0.171704 -2.054401 8 1 0 2.270994 -1.936018 -1.949849 9 1 0 0.769986 -1.173430 -2.491508 10 1 0 0.504290 -1.942992 -0.172884 11 6 0 3.457730 -0.221357 0.393582 12 1 0 4.138772 -0.167425 1.251525 13 1 0 3.994215 -0.716317 -0.423641 14 1 0 3.246163 0.809076 0.080498 15 1 0 2.461757 -1.995499 1.049689 16 1 0 2.004276 0.623082 2.275655 17 1 0 1.422885 -0.922799 2.871241 18 1 0 -0.331604 1.030665 1.940623 19 1 0 -0.684544 -0.687924 1.769089 20 1 0 -0.797726 0.096878 -0.553300 21 1 0 0.641115 1.100863 -0.338476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535320 0.000000 3 C 2.432279 1.548181 0.000000 4 C 2.444197 2.498319 1.564596 0.000000 5 C 1.539282 2.406659 2.475544 1.564106 0.000000 6 C 2.587037 3.827202 3.858914 2.632494 1.529984 7 H 2.860391 4.148341 4.101732 2.945422 2.188175 8 H 3.536238 4.585463 4.346455 2.897442 2.186676 9 H 2.862452 4.250748 4.615296 3.566435 2.173229 10 H 2.133374 2.678602 2.884638 2.154836 1.100856 11 C 3.342086 3.612319 2.559898 1.535659 2.607019 12 H 4.188762 4.121676 2.786126 2.173916 3.546774 13 H 3.947832 4.477019 3.528043 2.196818 2.919848 14 H 3.151526 3.583082 2.833086 2.192486 2.863587 15 H 3.329341 3.237230 2.198778 1.097550 2.182155 16 H 2.986943 2.183630 1.097168 2.192180 3.231030 17 H 3.343081 2.204632 1.095590 2.222307 3.237091 18 H 2.212451 1.095633 2.214716 3.410754 3.391452 19 H 2.162886 1.097918 2.186962 3.038380 2.784105 20 H 1.096553 2.212470 3.413154 3.428335 2.209288 21 H 1.099918 2.178731 2.821838 2.809965 2.176806 6 7 8 9 10 6 C 0.000000 7 H 1.096019 0.000000 8 H 1.097025 1.770929 0.000000 9 H 1.096665 1.767755 1.768604 0.000000 10 H 2.136890 3.068701 2.505773 2.457405 0.000000 11 C 2.987221 2.771421 3.136889 4.056372 3.465215 12 H 4.060069 3.853197 4.106740 5.135276 4.288478 13 H 2.774425 2.514471 2.605086 3.857548 3.707720 14 H 3.121900 2.588591 3.550888 4.083748 3.893065 15 H 3.102058 3.612897 3.006186 4.009733 2.308488 16 H 4.423339 4.405126 4.947224 5.241829 3.850979 17 H 4.664985 5.036718 4.998881 5.408158 3.339357 18 H 4.701376 4.859111 5.541706 5.071028 3.742762 19 H 4.248211 4.793070 4.911563 4.528141 2.599958 20 H 2.946540 3.327157 3.937012 2.797867 2.449701 21 H 2.789650 2.620875 3.804692 3.134416 3.051426 11 12 13 14 15 11 C 0.000000 12 H 1.096720 0.000000 13 H 1.095744 1.768718 0.000000 14 H 1.097532 1.766808 1.772164 0.000000 15 H 2.137759 2.488969 2.481014 3.069245 0.000000 16 H 2.523451 2.495960 3.611101 2.528952 2.927328 17 H 3.281982 3.251170 4.184569 3.756592 2.355418 18 H 4.280181 4.679160 5.230144 4.038513 4.213585 19 H 4.389548 4.878849 5.167171 4.532417 3.482312 20 H 4.371128 5.262724 4.862180 4.154752 4.191878 21 H 3.196481 4.046018 3.814797 2.654610 3.850869 16 17 18 19 20 16 H 0.000000 17 H 1.755701 0.000000 18 H 2.394724 2.785732 0.000000 19 H 3.033990 2.389803 1.762821 0.000000 20 H 4.016353 4.206939 2.703494 2.454020 0.000000 21 H 2.986664 3.874100 2.478992 3.065773 1.767597 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481706 -1.299883 -0.517078 2 6 0 -1.809281 -0.665493 -0.078556 3 6 0 -1.444272 0.809690 0.217190 4 6 0 0.093464 0.845194 0.503668 5 6 0 0.542736 -0.651244 0.431171 6 6 0 2.007146 -0.910112 0.071527 7 1 0 2.247771 -0.554534 -0.936898 8 1 0 2.689499 -0.413238 0.772225 9 1 0 2.227760 -1.983894 0.103048 10 1 0 0.365521 -1.081891 1.428679 11 6 0 0.822361 1.777001 -0.475461 12 1 0 0.410432 2.791411 -0.411579 13 1 0 1.895173 1.841903 -0.262114 14 1 0 0.706485 1.443338 -1.514604 15 1 0 0.280310 1.223335 1.516937 16 1 0 -1.671599 1.436387 -0.654217 17 1 0 -2.028460 1.215321 1.050560 18 1 0 -2.605613 -0.762069 -0.824840 19 1 0 -2.164435 -1.160821 0.834647 20 1 0 -0.482366 -2.394825 -0.457674 21 1 0 -0.253169 -1.031343 -1.558940 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2876042 2.6079307 1.7090019 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.8708663803 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.68D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000056 -0.000053 -0.000580 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=40912049. 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. SCF Done: E(RB3LYP) = -275.184011752 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009934 -0.000079350 -0.000105776 2 6 -0.000077972 0.000087803 0.000086538 3 6 0.000055229 -0.000071136 0.000027847 4 6 -0.000066607 0.000005619 -0.000095698 5 6 0.000099705 0.000082423 0.000063671 6 6 -0.000011049 -0.000015508 0.000048087 7 1 -0.000007652 -0.000010697 -0.000006876 8 1 -0.000007885 0.000005388 -0.000022116 9 1 0.000013677 0.000000173 -0.000002100 10 1 -0.000027592 -0.000015213 0.000002345 11 6 -0.000040807 -0.000027981 0.000004193 12 1 0.000003538 0.000004747 -0.000014937 13 1 0.000015715 0.000011332 0.000007560 14 1 0.000010150 -0.000000831 -0.000000057 15 1 0.000025133 -0.000007303 0.000005260 16 1 -0.000019024 0.000004111 -0.000004865 17 1 -0.000003461 0.000024828 -0.000002969 18 1 0.000008962 -0.000015903 -0.000010101 19 1 0.000021071 -0.000001979 -0.000018855 20 1 0.000011921 0.000010904 0.000009779 21 1 0.000006884 0.000008574 0.000029068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105776 RMS 0.000038710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080347 RMS 0.000013834 Search for a local minimum. Step number 17 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.51D-06 DEPred=-1.09D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 1.9451D+00 9.5975D-02 Trust test= 1.38D+00 RLast= 3.20D-02 DXMaxT set to 1.16D+00 ITU= 1 0 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00312 0.00323 0.00464 0.01818 Eigenvalues --- 0.02080 0.03477 0.03903 0.04080 0.04421 Eigenvalues --- 0.04864 0.04964 0.05123 0.05317 0.05362 Eigenvalues --- 0.05391 0.05512 0.05586 0.05612 0.05991 Eigenvalues --- 0.06605 0.06872 0.06999 0.07436 0.09088 Eigenvalues --- 0.10281 0.12286 0.15274 0.15630 0.15984 Eigenvalues --- 0.16000 0.16005 0.16158 0.16448 0.17813 Eigenvalues --- 0.20157 0.25213 0.26260 0.27261 0.28257 Eigenvalues --- 0.28856 0.29087 0.30521 0.31523 0.31729 Eigenvalues --- 0.31954 0.31970 0.31989 0.32009 0.32068 Eigenvalues --- 0.32138 0.32153 0.32197 0.32249 0.32393 Eigenvalues --- 0.32757 0.37163 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.99884034D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.20490 -0.41194 0.41497 -0.20794 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00562490 RMS(Int)= 0.00002473 Iteration 2 RMS(Cart)= 0.00001818 RMS(Int)= 0.00002090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90133 0.00005 0.00013 0.00019 0.00033 2.90167 R2 2.90882 -0.00002 -0.00019 -0.00003 -0.00021 2.90861 R3 2.07218 -0.00002 0.00005 -0.00007 -0.00003 2.07216 R4 2.07854 0.00000 -0.00001 -0.00000 -0.00001 2.07853 R5 2.92564 0.00003 0.00066 0.00015 0.00081 2.92645 R6 2.07045 -0.00002 0.00004 -0.00010 -0.00006 2.07039 R7 2.07476 -0.00002 -0.00005 -0.00003 -0.00008 2.07469 R8 2.95666 0.00002 0.00016 0.00001 0.00015 2.95681 R9 2.07335 -0.00001 -0.00009 -0.00001 -0.00010 2.07325 R10 2.07037 -0.00002 0.00003 -0.00006 -0.00003 2.07033 R11 2.95573 -0.00008 -0.00061 -0.00041 -0.00103 2.95470 R12 2.90198 -0.00001 0.00005 -0.00000 0.00005 2.90203 R13 2.07407 0.00001 0.00005 0.00001 0.00006 2.07413 R14 2.89125 -0.00002 -0.00004 -0.00005 -0.00009 2.89116 R15 2.08032 0.00003 0.00011 0.00006 0.00016 2.08048 R16 2.07118 -0.00001 0.00000 -0.00002 -0.00002 2.07116 R17 2.07308 -0.00001 0.00005 -0.00002 0.00003 2.07310 R18 2.07240 -0.00001 0.00002 -0.00003 -0.00001 2.07239 R19 2.07250 -0.00001 0.00001 -0.00003 -0.00002 2.07248 R20 2.07066 -0.00000 0.00003 -0.00002 0.00001 2.07067 R21 2.07403 -0.00000 0.00002 -0.00002 0.00001 2.07404 A1 1.79816 0.00001 -0.00011 0.00003 -0.00012 1.79804 A2 1.97860 -0.00001 -0.00022 0.00005 -0.00015 1.97845 A3 1.92765 -0.00002 0.00026 -0.00025 0.00001 1.92766 A4 1.96904 0.00001 0.00019 0.00007 0.00028 1.96932 A5 1.92022 -0.00000 -0.00008 0.00005 -0.00003 1.92019 A6 1.87049 0.00001 -0.00003 0.00004 0.00000 1.87049 A7 1.81771 -0.00003 0.00073 -0.00010 0.00058 1.81829 A8 1.97959 0.00001 -0.00021 0.00004 -0.00015 1.97945 A9 1.90802 -0.00000 -0.00013 -0.00011 -0.00022 1.90779 A10 1.96651 0.00002 -0.00006 0.00004 -0.00000 1.96651 A11 1.92544 0.00000 -0.00016 -0.00003 -0.00018 1.92526 A12 1.86677 0.00000 -0.00017 0.00014 -0.00004 1.86672 A13 1.86327 -0.00000 0.00021 -0.00001 0.00009 1.86335 A14 1.92164 -0.00001 0.00066 -0.00011 0.00058 1.92222 A15 1.95236 -0.00000 -0.00076 0.00000 -0.00073 1.95164 A16 1.91357 0.00001 0.00038 -0.00002 0.00039 1.91396 A17 1.95669 0.00001 -0.00028 0.00011 -0.00013 1.95655 A18 1.85686 -0.00000 -0.00017 0.00003 -0.00016 1.85671 A19 1.82566 0.00001 -0.00046 0.00009 -0.00045 1.82520 A20 1.94284 -0.00000 0.00006 -0.00004 0.00006 1.94291 A21 1.92216 -0.00000 0.00044 -0.00006 0.00040 1.92255 A22 1.99834 -0.00001 -0.00053 -0.00008 -0.00058 1.99776 A23 1.90024 0.00001 0.00050 0.00018 0.00070 1.90094 A24 1.87421 -0.00000 0.00002 -0.00008 -0.00007 1.87413 A25 1.81372 0.00002 -0.00058 0.00011 -0.00054 1.81318 A26 2.00524 -0.00001 0.00042 -0.00007 0.00038 2.00562 A27 1.86107 -0.00001 0.00002 -0.00008 -0.00005 1.86102 A28 2.03499 -0.00001 0.00010 -0.00004 0.00009 2.03508 A29 1.86088 0.00001 -0.00007 0.00012 0.00006 1.86094 A30 1.87642 -0.00000 0.00008 -0.00003 0.00003 1.87645 A31 1.95144 0.00001 -0.00007 0.00008 0.00001 1.95146 A32 1.94827 0.00003 -0.00001 0.00008 0.00007 1.94834 A33 1.92992 0.00001 0.00012 -0.00000 0.00012 1.93004 A34 1.87987 -0.00001 0.00004 -0.00006 -0.00002 1.87986 A35 1.87542 -0.00001 -0.00004 -0.00007 -0.00011 1.87531 A36 1.87548 -0.00002 -0.00004 -0.00005 -0.00008 1.87540 A37 1.92391 0.00001 0.00006 0.00003 0.00009 1.92400 A38 1.95682 0.00002 -0.00000 0.00006 0.00006 1.95689 A39 1.94883 0.00001 0.00001 0.00008 0.00009 1.94892 A40 1.87718 -0.00002 -0.00005 -0.00008 -0.00013 1.87705 A41 1.87202 -0.00001 -0.00004 -0.00004 -0.00008 1.87194 A42 1.88149 -0.00001 0.00002 -0.00007 -0.00005 1.88144 D1 0.68567 -0.00002 -0.00274 -0.00018 -0.00294 0.68274 D2 2.82978 -0.00001 -0.00244 -0.00017 -0.00263 2.82715 D3 -1.37200 0.00000 -0.00289 -0.00004 -0.00293 -1.37493 D4 2.81927 -0.00000 -0.00270 -0.00005 -0.00275 2.81651 D5 -1.31981 0.00000 -0.00240 -0.00004 -0.00245 -1.32226 D6 0.76160 0.00001 -0.00284 0.00010 -0.00275 0.75885 D7 -1.36456 -0.00001 -0.00270 -0.00014 -0.00285 -1.36741 D8 0.77954 -0.00001 -0.00240 -0.00014 -0.00254 0.77700 D9 2.86095 0.00000 -0.00285 -0.00000 -0.00284 2.85811 D10 -0.71967 -0.00000 -0.00278 0.00009 -0.00267 -0.72234 D11 -2.96364 -0.00000 -0.00273 0.00011 -0.00261 -2.96626 D12 1.24262 0.00001 -0.00310 0.00025 -0.00285 1.23978 D13 -2.85969 -0.00001 -0.00254 -0.00003 -0.00256 -2.86225 D14 1.17953 -0.00001 -0.00250 -0.00001 -0.00250 1.17702 D15 -0.89739 0.00000 -0.00286 0.00013 -0.00274 -0.90013 D16 1.33580 -0.00002 -0.00258 -0.00016 -0.00273 1.33307 D17 -0.90817 -0.00002 -0.00253 -0.00014 -0.00267 -0.91085 D18 -2.98509 -0.00001 -0.00290 -0.00000 -0.00291 -2.98800 D19 -0.39038 0.00001 0.00711 0.00011 0.00722 -0.38316 D20 1.68561 0.00001 0.00804 0.00001 0.00805 1.69366 D21 -2.53679 -0.00000 0.00779 -0.00002 0.00778 -2.52901 D22 -2.54302 0.00001 0.00691 0.00010 0.00701 -2.53601 D23 -0.46703 0.00001 0.00785 0.00000 0.00784 -0.45919 D24 1.59375 -0.00001 0.00759 -0.00003 0.00757 1.60132 D25 1.65525 -0.00001 0.00728 -0.00009 0.00719 1.66244 D26 -2.55194 -0.00001 0.00822 -0.00018 0.00802 -2.54392 D27 -0.49116 -0.00002 0.00796 -0.00022 0.00775 -0.48341 D28 -0.04999 0.00000 -0.00868 -0.00001 -0.00868 -0.05866 D29 2.11714 -0.00001 -0.00958 -0.00007 -0.00965 2.10749 D30 -2.08931 -0.00001 -0.00923 -0.00023 -0.00944 -2.09875 D31 -2.13122 0.00002 -0.00979 0.00015 -0.00963 -2.14085 D32 0.03591 0.00001 -0.01069 0.00008 -0.01060 0.02531 D33 2.11264 0.00000 -0.01034 -0.00008 -0.01040 2.10225 D34 2.09373 0.00001 -0.00966 0.00006 -0.00961 2.08412 D35 -2.02233 -0.00000 -0.01056 -0.00001 -0.01058 -2.03291 D36 0.05440 -0.00001 -0.01021 -0.00016 -0.01037 0.04403 D37 0.47077 0.00000 0.00703 -0.00004 0.00698 0.47775 D38 2.69640 0.00000 0.00717 -0.00008 0.00710 2.70350 D39 -1.49167 0.00000 0.00729 -0.00005 0.00725 -1.48442 D40 -1.66043 0.00000 0.00759 -0.00001 0.00757 -1.65286 D41 0.56520 0.00000 0.00773 -0.00005 0.00768 0.57289 D42 2.66031 0.00000 0.00784 -0.00002 0.00783 2.66815 D43 2.52515 0.00001 0.00754 0.00002 0.00754 2.53269 D44 -1.53240 0.00001 0.00768 -0.00002 0.00766 -1.52475 D45 0.56271 0.00001 0.00780 0.00001 0.00780 0.57051 D46 1.01228 -0.00001 0.00034 -0.00036 0.00001 1.01229 D47 3.10295 -0.00001 0.00031 -0.00040 -0.00005 3.10290 D48 -1.06670 -0.00000 0.00035 -0.00039 -0.00001 -1.06671 D49 3.07827 0.00000 -0.00058 -0.00033 -0.00094 3.07733 D50 -1.11424 -0.00000 -0.00060 -0.00037 -0.00100 -1.11524 D51 0.99929 0.00000 -0.00057 -0.00036 -0.00096 0.99833 D52 -1.09289 0.00000 -0.00025 -0.00022 -0.00047 -1.09336 D53 0.99778 -0.00000 -0.00028 -0.00025 -0.00053 0.99725 D54 3.11131 0.00000 -0.00025 -0.00024 -0.00049 3.11083 D55 1.02058 0.00001 -0.00107 -0.00007 -0.00116 1.01942 D56 3.12784 0.00001 -0.00108 -0.00003 -0.00112 3.12672 D57 -1.06839 0.00001 -0.00105 -0.00004 -0.00110 -1.06949 D58 -1.10749 -0.00001 -0.00070 -0.00012 -0.00080 -1.10830 D59 0.99976 -0.00000 -0.00071 -0.00008 -0.00077 0.99900 D60 3.08672 -0.00000 -0.00068 -0.00009 -0.00075 3.08597 D61 3.08891 -0.00001 -0.00074 -0.00023 -0.00097 3.08794 D62 -1.08702 -0.00000 -0.00074 -0.00019 -0.00093 -1.08795 D63 0.99994 -0.00000 -0.00071 -0.00020 -0.00091 0.99903 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.022076 0.001800 NO RMS Displacement 0.005626 0.001200 NO Predicted change in Energy=-2.419443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167824 0.160254 -0.031876 2 6 0 0.034616 0.099867 1.496639 3 6 0 1.452421 -0.285459 1.986079 4 6 0 2.175430 -0.971079 0.779684 5 6 0 1.092497 -1.029266 -0.346633 6 6 0 1.604653 -1.083860 -1.787267 7 1 0 2.159257 -0.177792 -2.056884 8 1 0 2.268965 -1.941958 -1.948056 9 1 0 0.768450 -1.178987 -2.490386 10 1 0 0.502888 -1.942050 -0.169820 11 6 0 3.455176 -0.215389 0.393009 12 1 0 4.136952 -0.160379 1.250289 13 1 0 3.992908 -0.706452 -0.425751 14 1 0 3.239153 0.814824 0.082234 15 1 0 2.467174 -1.995105 1.046027 16 1 0 2.005754 0.613267 2.285704 17 1 0 1.416385 -0.934481 2.867981 18 1 0 -0.325409 1.035040 1.939559 19 1 0 -0.687467 -0.681512 1.767518 20 1 0 -0.794218 0.101374 -0.554758 21 1 0 0.647224 1.101374 -0.338915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535497 0.000000 3 C 2.433309 1.548612 0.000000 4 C 2.443160 2.498807 1.564675 0.000000 5 C 1.539172 2.406596 2.474740 1.563560 0.000000 6 C 2.587218 3.827567 3.859891 2.632061 1.529938 7 H 2.860199 4.149544 4.105698 2.945451 2.188137 8 H 3.536360 4.585553 4.346050 2.896882 2.186696 9 H 2.863318 4.250924 4.615728 3.565975 2.173270 10 H 2.133302 2.676899 2.879896 2.154469 1.100943 11 C 3.335913 3.607993 2.560041 1.535687 2.606092 12 H 4.183387 4.117957 2.786348 2.173998 3.545959 13 H 3.941774 4.473679 3.528205 2.196890 2.919392 14 H 3.142379 3.575019 2.833313 2.192577 2.862294 15 H 3.330835 3.241805 2.199162 1.097580 2.182220 16 H 2.992388 2.184396 1.097115 2.192497 3.234370 17 H 3.341634 2.204481 1.095572 2.222267 3.232279 18 H 2.212483 1.095602 2.215076 3.409402 3.390942 19 H 2.162847 1.097876 2.187178 3.042342 2.785469 20 H 1.096538 2.212510 3.413631 3.427784 2.209379 21 H 1.099911 2.178890 2.824402 2.807444 2.176684 6 7 8 9 10 6 C 0.000000 7 H 1.096010 0.000000 8 H 1.097039 1.770922 0.000000 9 H 1.096660 1.767671 1.768557 0.000000 10 H 2.136939 3.068741 2.506223 2.457197 0.000000 11 C 2.988691 2.771785 3.141452 4.057214 3.466141 12 H 4.061046 3.853436 4.110087 5.135856 4.289228 13 H 2.774873 2.510448 2.610722 3.857867 3.711124 14 H 3.125960 2.593701 3.558538 4.086322 3.892432 15 H 3.098687 3.609085 3.001108 4.007235 2.310740 16 H 4.430600 4.416719 4.952089 5.249203 3.849396 17 H 4.661447 5.037730 4.993608 5.402934 3.328348 18 H 4.701500 4.859637 5.541376 5.071770 3.741472 19 H 4.248787 4.794123 4.912708 4.527352 2.599841 20 H 2.945919 3.325256 3.936950 2.797840 2.450763 21 H 2.790993 2.621817 3.805424 3.137446 3.051532 11 12 13 14 15 11 C 0.000000 12 H 1.096711 0.000000 13 H 1.095749 1.768631 0.000000 14 H 1.097537 1.766754 1.772139 0.000000 15 H 2.137749 2.489196 2.480851 3.069292 0.000000 16 H 2.523845 2.492513 3.611431 2.533216 2.924605 17 H 3.286221 3.258472 4.187975 3.760710 2.355546 18 H 4.271792 4.670844 5.222580 4.025450 4.216480 19 H 4.389537 4.879972 5.168845 4.527422 3.492541 20 H 4.365312 5.257675 4.856521 4.145220 4.194570 21 H 3.186561 4.036804 3.803863 2.641509 3.849476 16 17 18 19 20 16 H 0.000000 17 H 1.755541 0.000000 18 H 2.394165 2.788338 0.000000 19 H 3.032888 2.387720 1.762736 0.000000 20 H 4.021206 4.204153 2.704280 2.453012 0.000000 21 H 2.995409 3.875628 2.478277 3.065475 1.767581 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474284 -1.299341 -0.520385 2 6 0 -1.805619 -0.672957 -0.081134 3 6 0 -1.448190 0.802575 0.224228 4 6 0 0.090653 0.845495 0.504094 5 6 0 0.545725 -0.648590 0.431012 6 6 0 2.011939 -0.901509 0.074698 7 1 0 2.253510 -0.544619 -0.933028 8 1 0 2.690752 -0.402242 0.777150 9 1 0 2.236842 -1.974395 0.106261 10 1 0 0.367592 -1.081207 1.427599 11 6 0 0.811305 1.778636 -0.479900 12 1 0 0.395232 2.791360 -0.416291 13 1 0 1.884711 1.848777 -0.271219 14 1 0 0.692601 1.442522 -1.517938 15 1 0 0.280543 1.226205 1.515866 16 1 0 -1.683865 1.435037 -0.640706 17 1 0 -2.031015 1.197423 1.063686 18 1 0 -2.599850 -0.768887 -0.829692 19 1 0 -2.160506 -1.175142 0.828370 20 1 0 -0.469733 -2.394451 -0.464627 21 1 0 -0.245989 -1.026234 -1.561105 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2887608 2.6064517 1.7107390 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.8929875421 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.69D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000281 -0.000159 -0.002359 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+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. Keep R1 ints in memory in canonical form, NReq=40912049. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -275.184011792 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018648 -0.000028674 -0.000039250 2 6 -0.000028759 0.000045112 0.000037485 3 6 0.000026505 -0.000026960 -0.000004349 4 6 -0.000016695 -0.000013228 -0.000007059 5 6 0.000026066 0.000018921 0.000011805 6 6 0.000003141 0.000002341 0.000016002 7 1 0.000000685 -0.000003148 -0.000006100 8 1 -0.000004758 0.000006623 -0.000002282 9 1 0.000004997 0.000000528 0.000002934 10 1 -0.000002978 0.000000950 0.000001330 11 6 -0.000015113 0.000002877 0.000000714 12 1 -0.000002224 -0.000000919 -0.000007121 13 1 -0.000001278 0.000003706 0.000003209 14 1 0.000009244 -0.000003810 -0.000000823 15 1 -0.000002278 -0.000000952 0.000006258 16 1 -0.000007151 0.000004088 -0.000003013 17 1 0.000002598 0.000000491 -0.000012295 18 1 0.000008705 -0.000008528 -0.000009036 19 1 0.000012704 0.000001581 -0.000004105 20 1 0.000009337 0.000001462 0.000006757 21 1 -0.000004102 -0.000002461 0.000008938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045112 RMS 0.000013739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026460 RMS 0.000005914 Search for a local minimum. Step number 18 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 12 13 14 15 16 17 18 DE= -4.03D-08 DEPred=-2.42D-07 R= 1.66D-01 Trust test= 1.66D-01 RLast= 4.54D-02 DXMaxT set to 1.16D+00 ITU= 0 1 0 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00313 0.00322 0.00479 0.01804 Eigenvalues --- 0.02087 0.03484 0.03905 0.04022 0.04439 Eigenvalues --- 0.04816 0.04900 0.05084 0.05309 0.05337 Eigenvalues --- 0.05365 0.05508 0.05543 0.05603 0.06006 Eigenvalues --- 0.06502 0.06725 0.07006 0.07381 0.08990 Eigenvalues --- 0.10278 0.12290 0.15156 0.15497 0.15982 Eigenvalues --- 0.16001 0.16004 0.16123 0.16570 0.17821 Eigenvalues --- 0.20291 0.24878 0.26318 0.26972 0.28226 Eigenvalues --- 0.28825 0.29092 0.30429 0.31524 0.31725 Eigenvalues --- 0.31952 0.31970 0.31989 0.32012 0.32057 Eigenvalues --- 0.32138 0.32155 0.32197 0.32250 0.32387 Eigenvalues --- 0.32725 0.36967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-4.83681838D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98407 0.13479 -0.24882 0.12995 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00039518 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90167 0.00002 0.00003 0.00005 0.00008 2.90174 R2 2.90861 -0.00000 0.00000 -0.00002 -0.00001 2.90860 R3 2.07216 -0.00001 -0.00000 -0.00003 -0.00003 2.07213 R4 2.07853 -0.00001 0.00000 -0.00001 -0.00001 2.07852 R5 2.92645 0.00001 0.00003 0.00002 0.00004 2.92649 R6 2.07039 -0.00001 0.00000 -0.00004 -0.00004 2.07035 R7 2.07469 -0.00001 -0.00000 -0.00002 -0.00002 2.07466 R8 2.95681 -0.00002 -0.00006 -0.00002 -0.00008 2.95673 R9 2.07325 -0.00000 0.00001 -0.00001 0.00000 2.07325 R10 2.07033 -0.00001 0.00000 -0.00003 -0.00002 2.07031 R11 2.95470 -0.00003 0.00002 -0.00008 -0.00006 2.95464 R12 2.90203 -0.00001 -0.00003 0.00000 -0.00002 2.90201 R13 2.07413 0.00000 0.00003 -0.00002 0.00001 2.07413 R14 2.89116 -0.00001 -0.00000 -0.00001 -0.00002 2.89115 R15 2.08048 0.00000 0.00003 -0.00002 0.00001 2.08049 R16 2.07116 -0.00000 0.00000 -0.00000 -0.00000 2.07116 R17 2.07310 -0.00001 -0.00000 -0.00002 -0.00002 2.07309 R18 2.07239 -0.00001 0.00000 -0.00001 -0.00001 2.07238 R19 2.07248 -0.00001 0.00000 -0.00002 -0.00001 2.07247 R20 2.07067 -0.00001 0.00001 -0.00002 -0.00001 2.07066 R21 2.07404 -0.00000 -0.00001 -0.00000 -0.00001 2.07403 A1 1.79804 -0.00000 0.00014 -0.00002 0.00013 1.79817 A2 1.97845 0.00000 -0.00002 0.00002 -0.00000 1.97845 A3 1.92766 -0.00001 -0.00012 -0.00001 -0.00013 1.92754 A4 1.96932 0.00000 0.00001 -0.00001 0.00000 1.96933 A5 1.92019 0.00000 -0.00003 0.00002 -0.00001 1.92019 A6 1.87049 0.00000 0.00001 -0.00001 0.00000 1.87049 A7 1.81829 -0.00001 0.00000 -0.00002 -0.00002 1.81827 A8 1.97945 0.00000 -0.00004 0.00000 -0.00004 1.97941 A9 1.90779 0.00000 0.00001 0.00000 0.00001 1.90780 A10 1.96651 0.00001 0.00003 -0.00001 0.00002 1.96653 A11 1.92526 -0.00000 -0.00004 -0.00002 -0.00006 1.92519 A12 1.86672 0.00000 0.00005 0.00004 0.00008 1.86681 A13 1.86335 0.00001 0.00006 0.00000 0.00007 1.86342 A14 1.92222 -0.00001 -0.00007 -0.00003 -0.00010 1.92212 A15 1.95164 0.00000 -0.00002 0.00003 0.00001 1.95164 A16 1.91396 0.00000 0.00003 -0.00001 0.00002 1.91398 A17 1.95655 -0.00001 -0.00004 -0.00001 -0.00005 1.95650 A18 1.85671 0.00000 0.00004 0.00001 0.00005 1.85675 A19 1.82520 0.00000 0.00006 0.00001 0.00007 1.82527 A20 1.94291 -0.00000 0.00001 -0.00004 -0.00004 1.94287 A21 1.92255 -0.00000 -0.00011 0.00003 -0.00007 1.92248 A22 1.99776 -0.00001 0.00008 -0.00006 0.00003 1.99779 A23 1.90094 0.00000 -0.00003 0.00003 0.00000 1.90095 A24 1.87413 0.00000 -0.00003 0.00003 0.00001 1.87414 A25 1.81318 0.00001 0.00011 0.00004 0.00015 1.81333 A26 2.00562 -0.00000 -0.00010 0.00001 -0.00009 2.00552 A27 1.86102 -0.00000 -0.00002 -0.00002 -0.00004 1.86098 A28 2.03508 -0.00001 0.00004 -0.00005 -0.00002 2.03506 A29 1.86094 -0.00000 -0.00000 0.00001 0.00001 1.86095 A30 1.87645 0.00001 -0.00002 0.00001 -0.00001 1.87644 A31 1.95146 0.00001 0.00000 0.00003 0.00004 1.95149 A32 1.94834 0.00000 0.00007 -0.00002 0.00005 1.94839 A33 1.93004 -0.00000 0.00001 -0.00001 -0.00000 1.93003 A34 1.87986 -0.00001 0.00001 -0.00003 -0.00002 1.87983 A35 1.87531 -0.00000 -0.00004 0.00001 -0.00003 1.87528 A36 1.87540 -0.00000 -0.00005 0.00001 -0.00004 1.87536 A37 1.92400 0.00000 0.00002 -0.00001 0.00000 1.92401 A38 1.95689 0.00000 0.00005 -0.00003 0.00002 1.95690 A39 1.94892 0.00001 0.00002 0.00004 0.00007 1.94899 A40 1.87705 -0.00000 -0.00006 0.00002 -0.00004 1.87701 A41 1.87194 -0.00000 -0.00004 0.00001 -0.00003 1.87192 A42 1.88144 -0.00001 0.00000 -0.00003 -0.00003 1.88141 D1 0.68274 -0.00001 -0.00029 -0.00002 -0.00031 0.68242 D2 2.82715 -0.00001 -0.00028 -0.00004 -0.00032 2.82683 D3 -1.37493 -0.00000 -0.00024 0.00001 -0.00024 -1.37516 D4 2.81651 -0.00001 -0.00020 -0.00003 -0.00023 2.81629 D5 -1.32226 -0.00000 -0.00019 -0.00005 -0.00024 -1.32250 D6 0.75885 0.00001 -0.00015 -0.00000 -0.00015 0.75870 D7 -1.36741 -0.00001 -0.00028 -0.00003 -0.00032 -1.36773 D8 0.77700 -0.00000 -0.00028 -0.00005 -0.00033 0.77668 D9 2.85811 0.00000 -0.00024 -0.00000 -0.00024 2.85787 D10 -0.72234 0.00001 0.00049 0.00002 0.00051 -0.72183 D11 -2.96626 0.00001 0.00042 0.00006 0.00048 -2.96578 D12 1.23978 0.00001 0.00053 0.00005 0.00058 1.24035 D13 -2.86225 -0.00000 0.00043 0.00001 0.00044 -2.86181 D14 1.17702 0.00000 0.00035 0.00005 0.00040 1.17742 D15 -0.90013 0.00000 0.00046 0.00004 0.00050 -0.89963 D16 1.33307 -0.00000 0.00042 0.00001 0.00043 1.33350 D17 -0.91085 0.00000 0.00035 0.00004 0.00040 -0.91045 D18 -2.98800 -0.00000 0.00046 0.00003 0.00050 -2.98750 D19 -0.38316 0.00000 -0.00004 -0.00001 -0.00005 -0.38320 D20 1.69366 0.00001 0.00000 -0.00003 -0.00003 1.69363 D21 -2.52901 0.00001 -0.00001 -0.00002 -0.00003 -2.52904 D22 -2.53601 0.00000 -0.00000 0.00000 0.00000 -2.53601 D23 -0.45919 0.00000 0.00003 -0.00002 0.00002 -0.45917 D24 1.60132 0.00000 0.00002 -0.00001 0.00001 1.60134 D25 1.66244 -0.00000 -0.00005 -0.00002 -0.00007 1.66237 D26 -2.54392 -0.00000 -0.00001 -0.00005 -0.00006 -2.54398 D27 -0.48341 -0.00000 -0.00002 -0.00004 -0.00006 -0.48347 D28 -0.05866 0.00000 0.00035 0.00003 0.00038 -0.05829 D29 2.10749 -0.00000 0.00050 -0.00006 0.00044 2.10793 D30 -2.09875 -0.00000 0.00040 -0.00003 0.00037 -2.09838 D31 -2.14085 0.00001 0.00038 0.00007 0.00044 -2.14041 D32 0.02531 0.00000 0.00053 -0.00002 0.00050 0.02581 D33 2.10225 0.00000 0.00043 0.00001 0.00044 2.10268 D34 2.08412 0.00000 0.00034 0.00006 0.00040 2.08452 D35 -2.03291 -0.00000 0.00049 -0.00003 0.00046 -2.03245 D36 0.04403 -0.00000 0.00039 0.00001 0.00040 0.04443 D37 0.47775 -0.00000 -0.00052 -0.00002 -0.00054 0.47721 D38 2.70350 -0.00000 -0.00054 -0.00002 -0.00055 2.70295 D39 -1.48442 -0.00000 -0.00054 -0.00003 -0.00057 -1.48499 D40 -1.65286 -0.00000 -0.00063 0.00006 -0.00056 -1.65343 D41 0.57289 -0.00000 -0.00064 0.00007 -0.00057 0.57231 D42 2.66815 0.00000 -0.00065 0.00006 -0.00059 2.66756 D43 2.53269 -0.00000 -0.00063 0.00003 -0.00059 2.53209 D44 -1.52475 -0.00000 -0.00064 0.00004 -0.00060 -1.52535 D45 0.57051 -0.00000 -0.00065 0.00003 -0.00062 0.56989 D46 1.01229 0.00000 0.00001 0.00008 0.00009 1.01237 D47 3.10290 -0.00000 -0.00002 0.00007 0.00005 3.10295 D48 -1.06671 -0.00000 0.00003 0.00004 0.00007 -1.06664 D49 3.07733 0.00000 0.00016 0.00001 0.00017 3.07750 D50 -1.11524 -0.00000 0.00013 0.00001 0.00014 -1.11511 D51 0.99833 -0.00000 0.00018 -0.00002 0.00016 0.99849 D52 -1.09336 0.00000 0.00016 0.00004 0.00020 -1.09316 D53 0.99725 0.00000 0.00013 0.00003 0.00016 0.99741 D54 3.11083 0.00000 0.00018 0.00001 0.00018 3.11101 D55 1.01942 0.00000 0.00019 0.00001 0.00020 1.01962 D56 3.12672 0.00000 0.00025 -0.00002 0.00023 3.12695 D57 -1.06949 0.00000 0.00024 -0.00002 0.00022 -1.06928 D58 -1.10830 -0.00000 0.00009 -0.00001 0.00008 -1.10822 D59 0.99900 -0.00000 0.00015 -0.00003 0.00011 0.99911 D60 3.08597 -0.00000 0.00013 -0.00004 0.00010 3.08607 D61 3.08794 -0.00000 0.00008 0.00000 0.00008 3.08803 D62 -1.08795 0.00000 0.00014 -0.00003 0.00012 -1.08783 D63 0.99903 -0.00000 0.00013 -0.00003 0.00010 0.99913 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-2.412215D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5392 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0999 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5486 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0956 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5647 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0956 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5636 -DE/DX = 0.0 ! ! R12 R(4,11) 1.5357 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0976 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5299 -DE/DX = 0.0 ! ! R15 R(5,10) 1.1009 -DE/DX = 0.0 ! ! R16 R(6,7) 1.096 -DE/DX = 0.0 ! ! R17 R(6,8) 1.097 -DE/DX = 0.0 ! ! R18 R(6,9) 1.0967 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0967 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0957 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.02 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.3569 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.447 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.8339 -DE/DX = 0.0 ! ! A5 A(5,1,21) 110.0189 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.1711 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.1803 -DE/DX = 0.0 ! ! A8 A(1,2,18) 113.4139 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.3085 -DE/DX = 0.0 ! ! A10 A(3,2,18) 112.6728 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.3091 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.9554 -DE/DX = 0.0 ! ! A13 A(2,3,4) 106.7622 -DE/DX = 0.0 ! ! A14 A(2,3,16) 110.1353 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.8205 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.6617 -DE/DX = 0.0 ! ! A17 A(4,3,17) 112.1023 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.3815 -DE/DX = 0.0 ! ! A19 A(3,4,5) 104.5765 -DE/DX = 0.0 ! ! A20 A(3,4,11) 111.3204 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.1542 -DE/DX = 0.0 ! ! A22 A(5,4,11) 114.4632 -DE/DX = 0.0 ! ! A23 A(5,4,15) 108.9161 -DE/DX = 0.0 ! ! A24 A(11,4,15) 107.3798 -DE/DX = 0.0 ! ! A25 A(1,5,4) 103.8877 -DE/DX = 0.0 ! ! A26 A(1,5,6) 114.9133 -DE/DX = 0.0 ! ! A27 A(1,5,10) 106.6287 -DE/DX = 0.0 ! ! A28 A(4,5,6) 116.6013 -DE/DX = 0.0 ! ! A29 A(4,5,10) 106.624 -DE/DX = 0.0 ! ! A30 A(6,5,10) 107.5129 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.8102 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.6314 -DE/DX = 0.0 ! ! A33 A(5,6,9) 110.5831 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.7078 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.4473 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.4523 -DE/DX = 0.0 ! ! A37 A(4,11,12) 110.2373 -DE/DX = 0.0 ! ! A38 A(4,11,13) 112.1213 -DE/DX = 0.0 ! ! A39 A(4,11,14) 111.6649 -DE/DX = 0.0 ! ! A40 A(12,11,13) 107.5471 -DE/DX = 0.0 ! ! A41 A(12,11,14) 107.2544 -DE/DX = 0.0 ! ! A42 A(13,11,14) 107.7987 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 39.1178 -DE/DX = 0.0 ! ! D2 D(5,1,2,18) 161.9836 -DE/DX = 0.0 ! ! D3 D(5,1,2,19) -78.7775 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 161.3744 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -75.7598 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) 43.4791 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -78.3468 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) 44.5189 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 163.7579 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -41.387 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -169.9539 -DE/DX = 0.0 ! ! D12 D(2,1,5,10) 71.034 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -163.9946 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 67.4385 -DE/DX = 0.0 ! ! D15 D(20,1,5,10) -51.5735 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 76.3792 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -52.1876 -DE/DX = 0.0 ! ! D18 D(21,1,5,10) -171.1997 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -21.9533 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) 97.0398 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -144.9016 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -145.3026 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) -26.3094 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 91.7491 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 95.2511 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) -145.7558 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -27.6972 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -3.3612 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 120.7505 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -120.2496 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) -122.6618 -DE/DX = 0.0 ! ! D32 D(16,3,4,11) 1.4499 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) 120.4499 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) 119.4111 -DE/DX = 0.0 ! ! D35 D(17,3,4,11) -116.4772 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 2.5228 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) 27.3732 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 154.8993 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -85.0513 -DE/DX = 0.0 ! ! D40 D(11,4,5,1) -94.702 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 32.8241 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 152.8735 -DE/DX = 0.0 ! ! D43 D(15,4,5,1) 145.1122 -DE/DX = 0.0 ! ! D44 D(15,4,5,6) -87.3617 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) 32.6878 -DE/DX = 0.0 ! ! D46 D(3,4,11,12) 57.9997 -DE/DX = 0.0 ! ! D47 D(3,4,11,13) 177.7829 -DE/DX = 0.0 ! ! D48 D(3,4,11,14) -61.1181 -DE/DX = 0.0 ! ! D49 D(5,4,11,12) 176.3181 -DE/DX = 0.0 ! ! D50 D(5,4,11,13) -63.8987 -DE/DX = 0.0 ! ! D51 D(5,4,11,14) 57.2002 -DE/DX = 0.0 ! ! D52 D(15,4,11,12) -62.645 -DE/DX = 0.0 ! ! D53 D(15,4,11,13) 57.1382 -DE/DX = 0.0 ! ! D54 D(15,4,11,14) 178.2372 -DE/DX = 0.0 ! ! D55 D(1,5,6,7) 58.4087 -DE/DX = 0.0 ! ! D56 D(1,5,6,8) 179.1478 -DE/DX = 0.0 ! ! D57 D(1,5,6,9) -61.2775 -DE/DX = 0.0 ! ! D58 D(4,5,6,7) -63.5008 -DE/DX = 0.0 ! ! D59 D(4,5,6,8) 57.2383 -DE/DX = 0.0 ! ! D60 D(4,5,6,9) 176.813 -DE/DX = 0.0 ! ! D61 D(10,5,6,7) 176.9262 -DE/DX = 0.0 ! ! D62 D(10,5,6,8) -62.3348 -DE/DX = 0.0 ! ! D63 D(10,5,6,9) 57.24 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167824 0.160254 -0.031876 2 6 0 0.034616 0.099867 1.496639 3 6 0 1.452421 -0.285459 1.986079 4 6 0 2.175430 -0.971079 0.779684 5 6 0 1.092497 -1.029266 -0.346633 6 6 0 1.604653 -1.083860 -1.787267 7 1 0 2.159257 -0.177792 -2.056884 8 1 0 2.268965 -1.941958 -1.948056 9 1 0 0.768450 -1.178987 -2.490386 10 1 0 0.502888 -1.942050 -0.169820 11 6 0 3.455176 -0.215389 0.393009 12 1 0 4.136952 -0.160379 1.250289 13 1 0 3.992908 -0.706452 -0.425751 14 1 0 3.239153 0.814824 0.082234 15 1 0 2.467174 -1.995105 1.046027 16 1 0 2.005754 0.613267 2.285704 17 1 0 1.416385 -0.934481 2.867981 18 1 0 -0.325409 1.035040 1.939559 19 1 0 -0.687467 -0.681512 1.767518 20 1 0 -0.794218 0.101374 -0.554758 21 1 0 0.647224 1.101374 -0.338915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535497 0.000000 3 C 2.433309 1.548612 0.000000 4 C 2.443160 2.498807 1.564675 0.000000 5 C 1.539172 2.406596 2.474740 1.563560 0.000000 6 C 2.587218 3.827567 3.859891 2.632061 1.529938 7 H 2.860199 4.149544 4.105698 2.945451 2.188137 8 H 3.536360 4.585553 4.346050 2.896882 2.186696 9 H 2.863318 4.250924 4.615728 3.565975 2.173270 10 H 2.133302 2.676899 2.879896 2.154469 1.100943 11 C 3.335913 3.607993 2.560041 1.535687 2.606092 12 H 4.183387 4.117957 2.786348 2.173998 3.545959 13 H 3.941774 4.473679 3.528205 2.196890 2.919392 14 H 3.142379 3.575019 2.833313 2.192577 2.862294 15 H 3.330835 3.241805 2.199162 1.097580 2.182220 16 H 2.992388 2.184396 1.097115 2.192497 3.234370 17 H 3.341634 2.204481 1.095572 2.222267 3.232279 18 H 2.212483 1.095602 2.215076 3.409402 3.390942 19 H 2.162847 1.097876 2.187178 3.042342 2.785469 20 H 1.096538 2.212510 3.413631 3.427784 2.209379 21 H 1.099911 2.178890 2.824402 2.807444 2.176684 6 7 8 9 10 6 C 0.000000 7 H 1.096010 0.000000 8 H 1.097039 1.770922 0.000000 9 H 1.096660 1.767671 1.768557 0.000000 10 H 2.136939 3.068741 2.506223 2.457197 0.000000 11 C 2.988691 2.771785 3.141452 4.057214 3.466141 12 H 4.061046 3.853436 4.110087 5.135856 4.289228 13 H 2.774873 2.510448 2.610722 3.857867 3.711124 14 H 3.125960 2.593701 3.558538 4.086322 3.892432 15 H 3.098687 3.609085 3.001108 4.007235 2.310740 16 H 4.430600 4.416719 4.952089 5.249203 3.849396 17 H 4.661447 5.037730 4.993608 5.402934 3.328348 18 H 4.701500 4.859637 5.541376 5.071770 3.741472 19 H 4.248787 4.794123 4.912708 4.527352 2.599841 20 H 2.945919 3.325256 3.936950 2.797840 2.450763 21 H 2.790993 2.621817 3.805424 3.137446 3.051532 11 12 13 14 15 11 C 0.000000 12 H 1.096711 0.000000 13 H 1.095749 1.768631 0.000000 14 H 1.097537 1.766754 1.772139 0.000000 15 H 2.137749 2.489196 2.480851 3.069292 0.000000 16 H 2.523845 2.492513 3.611431 2.533216 2.924605 17 H 3.286221 3.258472 4.187975 3.760710 2.355546 18 H 4.271792 4.670844 5.222580 4.025450 4.216480 19 H 4.389537 4.879972 5.168845 4.527422 3.492541 20 H 4.365312 5.257675 4.856521 4.145220 4.194570 21 H 3.186561 4.036804 3.803863 2.641509 3.849476 16 17 18 19 20 16 H 0.000000 17 H 1.755541 0.000000 18 H 2.394165 2.788338 0.000000 19 H 3.032888 2.387720 1.762736 0.000000 20 H 4.021206 4.204153 2.704280 2.453012 0.000000 21 H 2.995409 3.875628 2.478277 3.065475 1.767581 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474284 -1.299341 -0.520385 2 6 0 -1.805619 -0.672957 -0.081134 3 6 0 -1.448190 0.802575 0.224228 4 6 0 0.090653 0.845495 0.504094 5 6 0 0.545725 -0.648590 0.431012 6 6 0 2.011939 -0.901509 0.074698 7 1 0 2.253510 -0.544619 -0.933028 8 1 0 2.690752 -0.402242 0.777150 9 1 0 2.236842 -1.974395 0.106261 10 1 0 0.367592 -1.081207 1.427599 11 6 0 0.811305 1.778636 -0.479900 12 1 0 0.395232 2.791360 -0.416291 13 1 0 1.884711 1.848777 -0.271219 14 1 0 0.692601 1.442522 -1.517938 15 1 0 0.280543 1.226205 1.515866 16 1 0 -1.683865 1.435037 -0.640706 17 1 0 -2.031015 1.197423 1.063686 18 1 0 -2.599850 -0.768887 -0.829692 19 1 0 -2.160506 -1.175142 0.828370 20 1 0 -0.469733 -2.394451 -0.464627 21 1 0 -0.245989 -1.026234 -1.561105 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2887608 2.6064517 1.7107390 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17885 -10.17795 -10.17231 -10.17088 -10.17040 Alpha occ. eigenvalues -- -10.16829 -10.16761 -0.83172 -0.73584 -0.73221 Alpha occ. eigenvalues -- -0.65861 -0.63300 -0.56185 -0.52414 -0.48132 Alpha occ. eigenvalues -- -0.44805 -0.43060 -0.41429 -0.40041 -0.38036 Alpha occ. eigenvalues -- -0.37487 -0.36598 -0.32660 -0.31855 -0.31773 Alpha occ. eigenvalues -- -0.30836 -0.30015 -0.29660 Alpha virt. eigenvalues -- 0.07968 0.10663 0.11342 0.14044 0.14343 Alpha virt. eigenvalues -- 0.15583 0.16421 0.17697 0.18256 0.18463 Alpha virt. eigenvalues -- 0.19340 0.19573 0.20576 0.21554 0.22162 Alpha virt. eigenvalues -- 0.22655 0.24953 0.27285 0.29306 0.30763 Alpha virt. eigenvalues -- 0.33451 0.49932 0.51897 0.53243 0.54451 Alpha virt. eigenvalues -- 0.55603 0.58484 0.61647 0.62686 0.64746 Alpha virt. eigenvalues -- 0.65903 0.67116 0.69178 0.71012 0.72147 Alpha virt. eigenvalues -- 0.74824 0.77021 0.81995 0.84363 0.87074 Alpha virt. eigenvalues -- 0.87377 0.88050 0.88329 0.88936 0.89521 Alpha virt. eigenvalues -- 0.91023 0.92134 0.92586 0.92934 0.95714 Alpha virt. eigenvalues -- 0.96018 0.96552 0.98622 1.00194 1.03271 Alpha virt. eigenvalues -- 1.05682 1.19216 1.27286 1.34163 1.35104 Alpha virt. eigenvalues -- 1.42444 1.50144 1.58159 1.66760 1.69418 Alpha virt. eigenvalues -- 1.73665 1.75977 1.77651 1.79759 1.84888 Alpha virt. eigenvalues -- 1.86711 1.91273 1.95518 1.97481 2.00345 Alpha virt. eigenvalues -- 2.01485 2.05367 2.06139 2.07667 2.09748 Alpha virt. eigenvalues -- 2.14447 2.17825 2.20626 2.25241 2.28023 Alpha virt. eigenvalues -- 2.34004 2.35576 2.41305 2.42030 2.44813 Alpha virt. eigenvalues -- 2.50896 2.54584 2.59708 2.63050 2.66995 Alpha virt. eigenvalues -- 2.70779 2.77334 2.86737 4.12467 4.23042 Alpha virt. eigenvalues -- 4.26210 4.35278 4.43029 4.59949 4.71518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055960 0.377904 -0.073882 -0.063087 0.385391 -0.042761 2 C 0.377904 5.013443 0.374479 -0.061910 -0.056211 0.004778 3 C -0.073882 0.374479 5.077596 0.375980 -0.067411 0.005231 4 C -0.063087 -0.061910 0.375980 4.913705 0.402610 -0.041732 5 C 0.385391 -0.056211 -0.067411 0.402610 4.898875 0.375445 6 C -0.042761 0.004778 0.005231 -0.041732 0.375445 5.096844 7 H -0.006119 0.000139 0.000065 -0.007710 -0.030966 0.373502 8 H 0.004818 -0.000189 -0.000037 -0.002884 -0.029408 0.369264 9 H -0.003577 0.000014 -0.000149 0.004708 -0.027513 0.369495 10 H -0.051599 -0.000302 0.000241 -0.042283 0.373308 -0.047323 11 C -0.002636 0.001757 -0.042387 0.379610 -0.045622 -0.008818 12 H -0.000104 -0.000005 -0.005363 -0.028773 0.004778 0.000269 13 H 0.000036 -0.000171 0.004983 -0.028217 -0.006017 0.002689 14 H 0.002258 0.000604 -0.005268 -0.037300 -0.004107 -0.000908 15 H 0.006522 0.003991 -0.039993 0.370797 -0.038139 0.001441 16 H 0.001969 -0.035013 0.373921 -0.042256 0.002147 -0.000129 17 H 0.004515 -0.029564 0.363086 -0.025917 0.003446 -0.000116 18 H -0.028977 0.368249 -0.031520 0.004875 0.005137 -0.000184 19 H -0.038424 0.374384 -0.033825 -0.001243 -0.002557 0.000008 20 H 0.366250 -0.029534 0.005331 0.005784 -0.029442 0.000221 21 H 0.371347 -0.038187 -0.000138 -0.005329 -0.041408 -0.005170 7 8 9 10 11 12 1 C -0.006119 0.004818 -0.003577 -0.051599 -0.002636 -0.000104 2 C 0.000139 -0.000189 0.000014 -0.000302 0.001757 -0.000005 3 C 0.000065 -0.000037 -0.000149 0.000241 -0.042387 -0.005363 4 C -0.007710 -0.002884 0.004708 -0.042283 0.379610 -0.028773 5 C -0.030966 -0.029408 -0.027513 0.373308 -0.045622 0.004778 6 C 0.373502 0.369264 0.369495 -0.047323 -0.008818 0.000269 7 H 0.577358 -0.032306 -0.032538 0.005781 0.004320 -0.000052 8 H -0.032306 0.584024 -0.031909 -0.003160 -0.001267 -0.000051 9 H -0.032538 -0.031909 0.584446 -0.004123 0.000217 -0.000004 10 H 0.005781 -0.003160 -0.004123 0.651830 0.005621 -0.000161 11 C 0.004320 -0.001267 0.000217 0.005621 5.107161 0.370386 12 H -0.000052 -0.000051 -0.000004 -0.000161 0.370386 0.583144 13 H 0.000220 0.001719 -0.000022 0.000048 0.368283 -0.031884 14 H 0.000889 0.000218 -0.000058 -0.000017 0.373991 -0.032635 15 H -0.000137 0.001646 -0.000157 -0.009193 -0.049289 -0.003246 16 H -0.000012 0.000002 0.000003 -0.000135 -0.009524 0.002480 17 H -0.000002 -0.000003 0.000003 0.000042 0.003649 0.000383 18 H 0.000002 0.000003 0.000001 -0.000051 -0.000128 0.000003 19 H 0.000004 0.000004 -0.000003 0.003843 -0.000011 -0.000003 20 H -0.000276 -0.000123 0.002311 -0.006516 -0.000068 0.000003 21 H 0.004998 -0.000008 -0.000251 0.006618 0.001870 -0.000098 13 14 15 16 17 18 1 C 0.000036 0.002258 0.006522 0.001969 0.004515 -0.028977 2 C -0.000171 0.000604 0.003991 -0.035013 -0.029564 0.368249 3 C 0.004983 -0.005268 -0.039993 0.373921 0.363086 -0.031520 4 C -0.028217 -0.037300 0.370797 -0.042256 -0.025917 0.004875 5 C -0.006017 -0.004107 -0.038139 0.002147 0.003446 0.005137 6 C 0.002689 -0.000908 0.001441 -0.000129 -0.000116 -0.000184 7 H 0.000220 0.000889 -0.000137 -0.000012 -0.000002 0.000002 8 H 0.001719 0.000218 0.001646 0.000002 -0.000003 0.000003 9 H -0.000022 -0.000058 -0.000157 0.000003 0.000003 0.000001 10 H 0.000048 -0.000017 -0.009193 -0.000135 0.000042 -0.000051 11 C 0.368283 0.373991 -0.049289 -0.009524 0.003649 -0.000128 12 H -0.031884 -0.032635 -0.003246 0.002480 0.000383 0.000003 13 H 0.581266 -0.032007 -0.003152 0.000325 -0.000213 0.000004 14 H -0.032007 0.583207 0.005835 0.003739 -0.000029 -0.000085 15 H -0.003152 0.005835 0.638543 0.004687 -0.008041 -0.000134 16 H 0.000325 0.003739 0.004687 0.602779 -0.037719 -0.007884 17 H -0.000213 -0.000029 -0.008041 -0.037719 0.600361 0.002753 18 H 0.000004 -0.000085 -0.000134 -0.007884 0.002753 0.599662 19 H 0.000007 0.000002 0.000036 0.004879 -0.008726 -0.038140 20 H -0.000005 -0.000093 -0.000216 -0.000122 -0.000174 0.001195 21 H 0.000080 0.001855 -0.000024 0.001136 -0.000083 -0.005739 19 20 21 1 C -0.038424 0.366250 0.371347 2 C 0.374384 -0.029534 -0.038187 3 C -0.033825 0.005331 -0.000138 4 C -0.001243 0.005784 -0.005329 5 C -0.002557 -0.029442 -0.041408 6 C 0.000008 0.000221 -0.005170 7 H 0.000004 -0.000276 0.004998 8 H 0.000004 -0.000123 -0.000008 9 H -0.000003 0.002311 -0.000251 10 H 0.003843 -0.006516 0.006618 11 C -0.000011 -0.000068 0.001870 12 H -0.000003 0.000003 -0.000098 13 H 0.000007 -0.000005 0.000080 14 H 0.000002 -0.000093 0.001855 15 H 0.000036 -0.000216 -0.000024 16 H 0.004879 -0.000122 0.001136 17 H -0.008726 -0.000174 -0.000083 18 H -0.038140 0.001195 -0.005739 19 H 0.608846 -0.006069 0.005570 20 H -0.006069 0.600624 -0.038310 21 H 0.005570 -0.038310 0.613839 Mulliken charges: 1 1 C -0.265806 2 C -0.268656 3 C -0.280940 4 C -0.069426 5 C -0.072336 6 C -0.452047 7 H 0.142841 8 H 0.139646 9 H 0.139105 10 H 0.117530 11 C -0.457115 12 H 0.140934 13 H 0.142028 14 H 0.139909 15 H 0.118225 16 H 0.134727 17 H 0.132348 18 H 0.130958 19 H 0.131417 20 H 0.129226 21 H 0.127432 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009148 2 C -0.006280 3 C -0.013865 4 C 0.048799 5 C 0.045193 6 C -0.030455 11 C -0.034245 Electronic spatial extent (au): = 831.8116 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0285 Y= -0.0239 Z= 0.1097 Tot= 0.1159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0437 YY= -46.6017 ZZ= -45.9078 XY= -0.0517 XZ= 0.1255 YZ= -0.0876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5260 YY= -0.0840 ZZ= 0.6099 XY= -0.0517 XZ= 0.1255 YZ= -0.0876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1850 YYY= -1.5444 ZZZ= 0.2880 XYY= -0.3232 XXY= 0.6458 XXZ= 0.5966 XZZ= -0.7315 YZZ= 0.2552 YYZ= 1.2088 XYZ= 0.4783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.5709 YYYY= -437.2775 ZZZZ= -140.3978 XXXY= 3.3456 XXXZ= 3.1315 YYYX= -4.0564 YYYZ= 0.0669 ZZZX= -0.6590 ZZZY= 0.3991 XXYY= -169.6734 XXZZ= -115.0480 YYZZ= -99.5071 XXYZ= 0.8070 YYXZ= 0.5815 ZZXY= -0.2226 N-N= 3.288929875421D+02 E-N=-1.293277834114D+03 KE= 2.723841276755D+02 B after Tr= 0.000545 0.036861 0.002763 Rot= 0.999967 -0.006552 0.001957 0.004358 Ang= -0.93 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,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,6,B7,5,A6,4,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 C,4,B10,3,A9,2,D8,0 H,11,B11,4,A10,3,D9,0 H,11,B12,4,A11,3,D10,0 H,11,B13,4,A12,3,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,5,D15,0 H,2,B18,1,A17,5,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 Variables: B1=1.53549655 B2=1.54861157 B3=1.56467459 B4=1.56356003 B5=1.52993821 B6=1.0960105 B7=1.09703929 B8=1.09665961 B9=1.10094262 B10=1.53568669 B11=1.09671058 B12=1.09574922 B13=1.09753653 B14=1.09757998 B15=1.09711517 B16=1.09557217 B17=1.09560224 B18=1.09787649 B19=1.09653848 B20=1.0999108 A1=104.1803432 A2=106.76224388 A3=104.57646562 A4=116.60130689 A5=111.81019562 A6=111.63144248 A7=110.58309454 A8=106.62399326 A9=111.32038393 A10=110.23726711 A11=112.12131714 A12=111.66487077 A13=110.15421002 A14=110.13531641 A15=111.82046372 A16=113.41391861 A17=109.3085227 A18=113.35685782 A19=110.44700297 D1=-21.95334872 D2=-3.36120226 D3=154.899337 D4=-63.50076199 D5=57.23831021 D6=176.81304892 D7=-85.05125738 D8=120.75048381 D9=57.99973252 D10=177.78291972 D11=-61.11811068 D12=-120.24956585 D13=97.03979689 D14=-144.90163317 D15=161.9836225 D16=-78.77746841 D17=161.37441959 D18=-78.3468359 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C7H14\BESSELMAN\30-Sep-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H14 (R,S)-1,2-dimet hylpentane\\0,1\C,0.1678235193,0.160254012,-0.0318757936\C,0.034616181 5,0.0998671593,1.4966394666\C,1.4524208991,-0.2854593155,1.9860790415\ C,2.1754304425,-0.9710794068,0.7796840533\C,1.0924969858,-1.0292663517 ,-0.3466326813\C,1.6046531929,-1.0838603556,-1.7872667263\H,2.15925657 92,-0.1777915202,-2.0568837809\H,2.2689646943,-1.941958313,-1.94805644 14\H,0.7684495607,-1.1789868251,-2.4903860139\H,0.5028880283,-1.942049 501,-0.1698196298\C,3.4551755159,-0.2153888343,0.3930085897\H,4.136951 581,-0.1603792833,1.2502888534\H,3.9929076035,-0.706451549,-0.42575142 55\H,3.2391528263,0.814824492,0.082233532\H,2.4671743327,-1.9951051705 ,1.0460269621\H,2.0057535597,0.6132672184,2.2857042769\H,1.416385088,- 0.9344811065,2.8679806856\H,-0.3254085792,1.0350404718,1.9395585471\H, -0.687467266,-0.6815119823,1.7675175019\H,-0.7942181356,0.1013736093,- 0.5547577998\H,0.6472238209,1.1013735927,-0.338914979\\Version=ES64L-G 16RevC.01\State=1-A\HF=-275.1840118\RMSD=2.958e-09\RMSF=1.374e-05\Dipo le=-0.0190322,-0.0385668,0.015132\Quadrupole=-0.1542753,0.4407963,-0.2 86521,0.1304809,0.1442741,-0.0878937\PG=C01 [X(C7H14)]\\@ The archive entry for this job was punched. ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 32 minutes 7.0 seconds. Elapsed time: 0 days 0 hours 32 minutes 7.7 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:01:40 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" ------------------------------- C7H14 (R,S)-1,2-dimethylpentane ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.1678235193,0.160254012,-0.0318757936 C,0,0.0346161815,0.0998671593,1.4966394666 C,0,1.4524208991,-0.2854593155,1.9860790415 C,0,2.1754304425,-0.9710794068,0.7796840533 C,0,1.0924969858,-1.0292663517,-0.3466326813 C,0,1.6046531929,-1.0838603556,-1.7872667263 H,0,2.1592565792,-0.1777915202,-2.0568837809 H,0,2.2689646943,-1.941958313,-1.9480564414 H,0,0.7684495607,-1.1789868251,-2.4903860139 H,0,0.5028880283,-1.942049501,-0.1698196298 C,0,3.4551755159,-0.2153888343,0.3930085897 H,0,4.136951581,-0.1603792833,1.2502888534 H,0,3.9929076035,-0.706451549,-0.4257514255 H,0,3.2391528263,0.814824492,0.082233532 H,0,2.4671743327,-1.9951051705,1.0460269621 H,0,2.0057535597,0.6132672184,2.2857042769 H,0,1.416385088,-0.9344811065,2.8679806856 H,0,-0.3254085792,1.0350404718,1.9395585471 H,0,-0.687467266,-0.6815119823,1.7675175019 H,0,-0.7942181356,0.1013736093,-0.5547577998 H,0,0.6472238209,1.1013735927,-0.338914979 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5392 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.0965 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.0999 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5486 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0956 calculate D2E/DX2 analytically ! ! R7 R(2,19) 1.0979 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5647 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0971 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.0956 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5636 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.5357 calculate D2E/DX2 analytically ! ! R13 R(4,15) 1.0976 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5299 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.1009 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.096 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.097 calculate D2E/DX2 analytically ! ! R18 R(6,9) 1.0967 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0967 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0957 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.0975 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.02 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 113.3569 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 110.447 calculate D2E/DX2 analytically ! ! A4 A(5,1,20) 112.8339 calculate D2E/DX2 analytically ! ! A5 A(5,1,21) 110.0189 calculate D2E/DX2 analytically ! ! A6 A(20,1,21) 107.1711 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.1803 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 113.4139 calculate D2E/DX2 analytically ! ! A9 A(1,2,19) 109.3085 calculate D2E/DX2 analytically ! ! A10 A(3,2,18) 112.6728 calculate D2E/DX2 analytically ! ! A11 A(3,2,19) 110.3091 calculate D2E/DX2 analytically ! ! A12 A(18,2,19) 106.9554 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 106.7622 calculate D2E/DX2 analytically ! ! A14 A(2,3,16) 110.1353 calculate D2E/DX2 analytically ! ! A15 A(2,3,17) 111.8205 calculate D2E/DX2 analytically ! ! A16 A(4,3,16) 109.6617 calculate D2E/DX2 analytically ! ! A17 A(4,3,17) 112.1023 calculate D2E/DX2 analytically ! ! A18 A(16,3,17) 106.3815 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 104.5765 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 111.3204 calculate D2E/DX2 analytically ! ! A21 A(3,4,15) 110.1542 calculate D2E/DX2 analytically ! ! A22 A(5,4,11) 114.4632 calculate D2E/DX2 analytically ! ! A23 A(5,4,15) 108.9161 calculate D2E/DX2 analytically ! ! A24 A(11,4,15) 107.3798 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 103.8877 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 114.9133 calculate D2E/DX2 analytically ! ! A27 A(1,5,10) 106.6287 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 116.6013 calculate D2E/DX2 analytically ! ! A29 A(4,5,10) 106.624 calculate D2E/DX2 analytically ! ! A30 A(6,5,10) 107.5129 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 111.8102 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 111.6314 calculate D2E/DX2 analytically ! ! A33 A(5,6,9) 110.5831 calculate D2E/DX2 analytically ! ! A34 A(7,6,8) 107.7078 calculate D2E/DX2 analytically ! ! A35 A(7,6,9) 107.4473 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 107.4523 calculate D2E/DX2 analytically ! ! A37 A(4,11,12) 110.2373 calculate D2E/DX2 analytically ! ! A38 A(4,11,13) 112.1213 calculate D2E/DX2 analytically ! ! A39 A(4,11,14) 111.6649 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 107.5471 calculate D2E/DX2 analytically ! ! A41 A(12,11,14) 107.2544 calculate D2E/DX2 analytically ! ! A42 A(13,11,14) 107.7987 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 39.1178 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,18) 161.9836 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,19) -78.7775 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,3) 161.3744 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,18) -75.7598 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,19) 43.4791 calculate D2E/DX2 analytically ! ! D7 D(21,1,2,3) -78.3468 calculate D2E/DX2 analytically ! ! D8 D(21,1,2,18) 44.5189 calculate D2E/DX2 analytically ! ! D9 D(21,1,2,19) 163.7579 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) -41.387 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -169.9539 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,10) 71.034 calculate D2E/DX2 analytically ! ! D13 D(20,1,5,4) -163.9946 calculate D2E/DX2 analytically ! ! D14 D(20,1,5,6) 67.4385 calculate D2E/DX2 analytically ! ! D15 D(20,1,5,10) -51.5735 calculate D2E/DX2 analytically ! ! D16 D(21,1,5,4) 76.3792 calculate D2E/DX2 analytically ! ! D17 D(21,1,5,6) -52.1876 calculate D2E/DX2 analytically ! ! D18 D(21,1,5,10) -171.1997 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -21.9533 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,16) 97.0398 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,17) -144.9016 calculate D2E/DX2 analytically ! ! D22 D(18,2,3,4) -145.3026 calculate D2E/DX2 analytically ! ! D23 D(18,2,3,16) -26.3094 calculate D2E/DX2 analytically ! ! D24 D(18,2,3,17) 91.7491 calculate D2E/DX2 analytically ! ! D25 D(19,2,3,4) 95.2511 calculate D2E/DX2 analytically ! ! D26 D(19,2,3,16) -145.7558 calculate D2E/DX2 analytically ! ! D27 D(19,2,3,17) -27.6972 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -3.3612 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,11) 120.7505 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,15) -120.2496 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,5) -122.6618 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,11) 1.4499 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,15) 120.4499 calculate D2E/DX2 analytically ! ! D34 D(17,3,4,5) 119.4111 calculate D2E/DX2 analytically ! ! D35 D(17,3,4,11) -116.4772 calculate D2E/DX2 analytically ! ! D36 D(17,3,4,15) 2.5228 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,1) 27.3732 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 154.8993 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,10) -85.0513 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,1) -94.702 calculate D2E/DX2 analytically ! ! D41 D(11,4,5,6) 32.8241 calculate D2E/DX2 analytically ! ! D42 D(11,4,5,10) 152.8735 calculate D2E/DX2 analytically ! ! D43 D(15,4,5,1) 145.1122 calculate D2E/DX2 analytically ! ! D44 D(15,4,5,6) -87.3617 calculate D2E/DX2 analytically ! ! D45 D(15,4,5,10) 32.6878 calculate D2E/DX2 analytically ! ! D46 D(3,4,11,12) 57.9997 calculate D2E/DX2 analytically ! ! D47 D(3,4,11,13) 177.7829 calculate D2E/DX2 analytically ! ! D48 D(3,4,11,14) -61.1181 calculate D2E/DX2 analytically ! ! D49 D(5,4,11,12) 176.3181 calculate D2E/DX2 analytically ! ! D50 D(5,4,11,13) -63.8987 calculate D2E/DX2 analytically ! ! D51 D(5,4,11,14) 57.2002 calculate D2E/DX2 analytically ! ! D52 D(15,4,11,12) -62.645 calculate D2E/DX2 analytically ! ! D53 D(15,4,11,13) 57.1382 calculate D2E/DX2 analytically ! ! D54 D(15,4,11,14) 178.2372 calculate D2E/DX2 analytically ! ! D55 D(1,5,6,7) 58.4087 calculate D2E/DX2 analytically ! ! D56 D(1,5,6,8) 179.1478 calculate D2E/DX2 analytically ! ! D57 D(1,5,6,9) -61.2775 calculate D2E/DX2 analytically ! ! D58 D(4,5,6,7) -63.5008 calculate D2E/DX2 analytically ! ! D59 D(4,5,6,8) 57.2383 calculate D2E/DX2 analytically ! ! D60 D(4,5,6,9) 176.813 calculate D2E/DX2 analytically ! ! D61 D(10,5,6,7) 176.9262 calculate D2E/DX2 analytically ! ! D62 D(10,5,6,8) -62.3348 calculate D2E/DX2 analytically ! ! D63 D(10,5,6,9) 57.24 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.167824 0.160254 -0.031876 2 6 0 0.034616 0.099867 1.496639 3 6 0 1.452421 -0.285459 1.986079 4 6 0 2.175430 -0.971079 0.779684 5 6 0 1.092497 -1.029266 -0.346633 6 6 0 1.604653 -1.083860 -1.787267 7 1 0 2.159257 -0.177792 -2.056884 8 1 0 2.268965 -1.941958 -1.948056 9 1 0 0.768450 -1.178987 -2.490386 10 1 0 0.502888 -1.942050 -0.169820 11 6 0 3.455176 -0.215389 0.393009 12 1 0 4.136952 -0.160379 1.250289 13 1 0 3.992908 -0.706452 -0.425751 14 1 0 3.239153 0.814824 0.082234 15 1 0 2.467174 -1.995105 1.046027 16 1 0 2.005754 0.613267 2.285704 17 1 0 1.416385 -0.934481 2.867981 18 1 0 -0.325409 1.035040 1.939559 19 1 0 -0.687467 -0.681512 1.767518 20 1 0 -0.794218 0.101374 -0.554758 21 1 0 0.647224 1.101374 -0.338915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535497 0.000000 3 C 2.433309 1.548612 0.000000 4 C 2.443160 2.498807 1.564675 0.000000 5 C 1.539172 2.406596 2.474740 1.563560 0.000000 6 C 2.587218 3.827567 3.859891 2.632061 1.529938 7 H 2.860199 4.149544 4.105698 2.945451 2.188137 8 H 3.536360 4.585553 4.346050 2.896882 2.186696 9 H 2.863318 4.250924 4.615728 3.565975 2.173270 10 H 2.133302 2.676899 2.879896 2.154469 1.100943 11 C 3.335913 3.607993 2.560041 1.535687 2.606092 12 H 4.183387 4.117957 2.786348 2.173998 3.545959 13 H 3.941774 4.473679 3.528205 2.196890 2.919392 14 H 3.142379 3.575019 2.833313 2.192577 2.862294 15 H 3.330835 3.241805 2.199162 1.097580 2.182220 16 H 2.992388 2.184396 1.097115 2.192497 3.234370 17 H 3.341634 2.204481 1.095572 2.222267 3.232279 18 H 2.212483 1.095602 2.215076 3.409402 3.390942 19 H 2.162847 1.097876 2.187178 3.042342 2.785469 20 H 1.096538 2.212510 3.413631 3.427784 2.209379 21 H 1.099911 2.178890 2.824402 2.807444 2.176684 6 7 8 9 10 6 C 0.000000 7 H 1.096010 0.000000 8 H 1.097039 1.770922 0.000000 9 H 1.096660 1.767671 1.768557 0.000000 10 H 2.136939 3.068741 2.506223 2.457197 0.000000 11 C 2.988691 2.771785 3.141452 4.057214 3.466141 12 H 4.061046 3.853436 4.110087 5.135856 4.289228 13 H 2.774873 2.510448 2.610722 3.857867 3.711124 14 H 3.125960 2.593701 3.558538 4.086322 3.892432 15 H 3.098687 3.609085 3.001108 4.007235 2.310740 16 H 4.430600 4.416719 4.952089 5.249203 3.849396 17 H 4.661447 5.037730 4.993608 5.402934 3.328348 18 H 4.701500 4.859637 5.541376 5.071770 3.741472 19 H 4.248787 4.794123 4.912708 4.527352 2.599841 20 H 2.945919 3.325256 3.936950 2.797840 2.450763 21 H 2.790993 2.621817 3.805424 3.137446 3.051532 11 12 13 14 15 11 C 0.000000 12 H 1.096711 0.000000 13 H 1.095749 1.768631 0.000000 14 H 1.097537 1.766754 1.772139 0.000000 15 H 2.137749 2.489196 2.480851 3.069292 0.000000 16 H 2.523845 2.492513 3.611431 2.533216 2.924605 17 H 3.286221 3.258472 4.187975 3.760710 2.355546 18 H 4.271792 4.670844 5.222580 4.025450 4.216480 19 H 4.389537 4.879972 5.168845 4.527422 3.492541 20 H 4.365312 5.257675 4.856521 4.145220 4.194570 21 H 3.186561 4.036804 3.803863 2.641509 3.849476 16 17 18 19 20 16 H 0.000000 17 H 1.755541 0.000000 18 H 2.394165 2.788338 0.000000 19 H 3.032888 2.387720 1.762736 0.000000 20 H 4.021206 4.204153 2.704280 2.453012 0.000000 21 H 2.995409 3.875628 2.478277 3.065475 1.767581 21 21 H 0.000000 Stoichiometry C7H14 Framework group C1[X(C7H14)] Deg. of freedom 57 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474284 -1.299341 -0.520385 2 6 0 -1.805619 -0.672957 -0.081134 3 6 0 -1.448190 0.802575 0.224228 4 6 0 0.090653 0.845495 0.504094 5 6 0 0.545725 -0.648590 0.431012 6 6 0 2.011939 -0.901509 0.074698 7 1 0 2.253510 -0.544619 -0.933028 8 1 0 2.690752 -0.402242 0.777150 9 1 0 2.236842 -1.974395 0.106261 10 1 0 0.367592 -1.081207 1.427599 11 6 0 0.811305 1.778636 -0.479900 12 1 0 0.395232 2.791360 -0.416291 13 1 0 1.884711 1.848777 -0.271219 14 1 0 0.692601 1.442522 -1.517938 15 1 0 0.280543 1.226205 1.515866 16 1 0 -1.683865 1.435037 -0.640706 17 1 0 -2.031015 1.197423 1.063686 18 1 0 -2.599850 -0.768887 -0.829692 19 1 0 -2.160506 -1.175142 0.828370 20 1 0 -0.469733 -2.394451 -0.464627 21 1 0 -0.245989 -1.026234 -1.561105 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2887608 2.6064517 1.7107390 Standard basis: 6-31G(d) (6D, 7F) There are 133 symmetry adapted cartesian basis functions of A symmetry. There are 133 symmetry adapted basis functions of A symmetry. 133 basis functions, 252 primitive gaussians, 133 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 328.8929875421 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.69D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Initial guess from the checkpoint file: "/scratch/webmo-13362/417766/Gau-28499.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=40912049. 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. SCF Done: E(RB3LYP) = -275.184011792 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 133 NBasis= 133 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 133 NOA= 28 NOB= 28 NVA= 105 NVB= 105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111111 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=40920626. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.45D-15 1.52D-09 XBig12= 4.27D+01 1.62D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.45D-15 1.52D-09 XBig12= 1.44D+00 1.55D-01. 63 vectors produced by pass 2 Test12= 4.45D-15 1.52D-09 XBig12= 6.42D-03 1.23D-02. 63 vectors produced by pass 3 Test12= 4.45D-15 1.52D-09 XBig12= 6.44D-06 3.39D-04. 63 vectors produced by pass 4 Test12= 4.45D-15 1.52D-09 XBig12= 3.80D-09 6.96D-06. 21 vectors produced by pass 5 Test12= 4.45D-15 1.52D-09 XBig12= 1.87D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 4.45D-15 1.52D-09 XBig12= 1.04D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 339 with 66 vectors. Isotropic polarizability for W= 0.000000 71.06 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17885 -10.17795 -10.17231 -10.17088 -10.17040 Alpha occ. eigenvalues -- -10.16829 -10.16761 -0.83172 -0.73584 -0.73221 Alpha occ. eigenvalues -- -0.65861 -0.63300 -0.56185 -0.52414 -0.48132 Alpha occ. eigenvalues -- -0.44805 -0.43060 -0.41429 -0.40041 -0.38036 Alpha occ. eigenvalues -- -0.37487 -0.36598 -0.32660 -0.31855 -0.31773 Alpha occ. eigenvalues -- -0.30836 -0.30015 -0.29660 Alpha virt. eigenvalues -- 0.07968 0.10663 0.11342 0.14044 0.14343 Alpha virt. eigenvalues -- 0.15583 0.16421 0.17697 0.18256 0.18463 Alpha virt. eigenvalues -- 0.19340 0.19573 0.20576 0.21554 0.22162 Alpha virt. eigenvalues -- 0.22655 0.24953 0.27285 0.29306 0.30763 Alpha virt. eigenvalues -- 0.33451 0.49932 0.51897 0.53243 0.54451 Alpha virt. eigenvalues -- 0.55603 0.58484 0.61647 0.62686 0.64746 Alpha virt. eigenvalues -- 0.65903 0.67116 0.69178 0.71012 0.72147 Alpha virt. eigenvalues -- 0.74824 0.77021 0.81995 0.84363 0.87074 Alpha virt. eigenvalues -- 0.87377 0.88050 0.88329 0.88936 0.89521 Alpha virt. eigenvalues -- 0.91023 0.92134 0.92586 0.92934 0.95714 Alpha virt. eigenvalues -- 0.96018 0.96552 0.98622 1.00194 1.03271 Alpha virt. eigenvalues -- 1.05682 1.19216 1.27286 1.34163 1.35104 Alpha virt. eigenvalues -- 1.42444 1.50144 1.58159 1.66760 1.69418 Alpha virt. eigenvalues -- 1.73665 1.75977 1.77651 1.79759 1.84888 Alpha virt. eigenvalues -- 1.86711 1.91273 1.95518 1.97481 2.00345 Alpha virt. eigenvalues -- 2.01485 2.05367 2.06139 2.07667 2.09748 Alpha virt. eigenvalues -- 2.14447 2.17825 2.20626 2.25241 2.28023 Alpha virt. eigenvalues -- 2.34004 2.35576 2.41305 2.42030 2.44813 Alpha virt. eigenvalues -- 2.50896 2.54584 2.59708 2.63050 2.66995 Alpha virt. eigenvalues -- 2.70779 2.77334 2.86737 4.12467 4.23042 Alpha virt. eigenvalues -- 4.26210 4.35278 4.43029 4.59949 4.71518 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.055960 0.377904 -0.073882 -0.063087 0.385391 -0.042761 2 C 0.377904 5.013443 0.374479 -0.061910 -0.056211 0.004778 3 C -0.073882 0.374479 5.077596 0.375980 -0.067411 0.005231 4 C -0.063087 -0.061910 0.375980 4.913705 0.402610 -0.041732 5 C 0.385391 -0.056211 -0.067411 0.402610 4.898876 0.375445 6 C -0.042761 0.004778 0.005231 -0.041732 0.375445 5.096844 7 H -0.006119 0.000139 0.000065 -0.007710 -0.030966 0.373502 8 H 0.004818 -0.000189 -0.000037 -0.002884 -0.029408 0.369264 9 H -0.003577 0.000014 -0.000149 0.004709 -0.027513 0.369495 10 H -0.051599 -0.000302 0.000241 -0.042283 0.373308 -0.047323 11 C -0.002636 0.001757 -0.042387 0.379610 -0.045622 -0.008818 12 H -0.000104 -0.000005 -0.005363 -0.028773 0.004778 0.000269 13 H 0.000036 -0.000171 0.004983 -0.028217 -0.006017 0.002689 14 H 0.002258 0.000604 -0.005268 -0.037300 -0.004107 -0.000908 15 H 0.006522 0.003991 -0.039993 0.370797 -0.038139 0.001441 16 H 0.001969 -0.035013 0.373921 -0.042256 0.002147 -0.000129 17 H 0.004515 -0.029564 0.363086 -0.025917 0.003446 -0.000116 18 H -0.028977 0.368249 -0.031520 0.004875 0.005137 -0.000184 19 H -0.038424 0.374384 -0.033825 -0.001243 -0.002557 0.000008 20 H 0.366250 -0.029534 0.005331 0.005784 -0.029442 0.000221 21 H 0.371347 -0.038187 -0.000138 -0.005329 -0.041408 -0.005170 7 8 9 10 11 12 1 C -0.006119 0.004818 -0.003577 -0.051599 -0.002636 -0.000104 2 C 0.000139 -0.000189 0.000014 -0.000302 0.001757 -0.000005 3 C 0.000065 -0.000037 -0.000149 0.000241 -0.042387 -0.005363 4 C -0.007710 -0.002884 0.004709 -0.042283 0.379610 -0.028773 5 C -0.030966 -0.029408 -0.027513 0.373308 -0.045622 0.004778 6 C 0.373502 0.369264 0.369495 -0.047323 -0.008818 0.000269 7 H 0.577358 -0.032306 -0.032538 0.005781 0.004320 -0.000052 8 H -0.032306 0.584024 -0.031909 -0.003160 -0.001267 -0.000051 9 H -0.032538 -0.031909 0.584446 -0.004123 0.000217 -0.000004 10 H 0.005781 -0.003160 -0.004123 0.651830 0.005621 -0.000161 11 C 0.004320 -0.001267 0.000217 0.005621 5.107161 0.370386 12 H -0.000052 -0.000051 -0.000004 -0.000161 0.370386 0.583144 13 H 0.000220 0.001719 -0.000022 0.000048 0.368283 -0.031884 14 H 0.000889 0.000218 -0.000058 -0.000017 0.373991 -0.032635 15 H -0.000137 0.001646 -0.000157 -0.009193 -0.049289 -0.003246 16 H -0.000012 0.000002 0.000003 -0.000135 -0.009524 0.002480 17 H -0.000002 -0.000003 0.000003 0.000042 0.003649 0.000383 18 H 0.000002 0.000003 0.000001 -0.000051 -0.000128 0.000003 19 H 0.000004 0.000004 -0.000003 0.003843 -0.000011 -0.000003 20 H -0.000276 -0.000123 0.002311 -0.006516 -0.000068 0.000003 21 H 0.004998 -0.000008 -0.000251 0.006618 0.001870 -0.000098 13 14 15 16 17 18 1 C 0.000036 0.002258 0.006522 0.001969 0.004515 -0.028977 2 C -0.000171 0.000604 0.003991 -0.035013 -0.029564 0.368249 3 C 0.004983 -0.005268 -0.039993 0.373921 0.363086 -0.031520 4 C -0.028217 -0.037300 0.370797 -0.042256 -0.025917 0.004875 5 C -0.006017 -0.004107 -0.038139 0.002147 0.003446 0.005137 6 C 0.002689 -0.000908 0.001441 -0.000129 -0.000116 -0.000184 7 H 0.000220 0.000889 -0.000137 -0.000012 -0.000002 0.000002 8 H 0.001719 0.000218 0.001646 0.000002 -0.000003 0.000003 9 H -0.000022 -0.000058 -0.000157 0.000003 0.000003 0.000001 10 H 0.000048 -0.000017 -0.009193 -0.000135 0.000042 -0.000051 11 C 0.368283 0.373991 -0.049289 -0.009524 0.003649 -0.000128 12 H -0.031884 -0.032635 -0.003246 0.002480 0.000383 0.000003 13 H 0.581266 -0.032007 -0.003152 0.000325 -0.000213 0.000004 14 H -0.032007 0.583207 0.005835 0.003739 -0.000029 -0.000085 15 H -0.003152 0.005835 0.638543 0.004687 -0.008041 -0.000134 16 H 0.000325 0.003739 0.004687 0.602779 -0.037719 -0.007884 17 H -0.000213 -0.000029 -0.008041 -0.037719 0.600361 0.002753 18 H 0.000004 -0.000085 -0.000134 -0.007884 0.002753 0.599662 19 H 0.000007 0.000002 0.000036 0.004879 -0.008726 -0.038140 20 H -0.000005 -0.000093 -0.000216 -0.000122 -0.000174 0.001195 21 H 0.000080 0.001855 -0.000024 0.001136 -0.000083 -0.005739 19 20 21 1 C -0.038424 0.366250 0.371347 2 C 0.374384 -0.029534 -0.038187 3 C -0.033825 0.005331 -0.000138 4 C -0.001243 0.005784 -0.005329 5 C -0.002557 -0.029442 -0.041408 6 C 0.000008 0.000221 -0.005170 7 H 0.000004 -0.000276 0.004998 8 H 0.000004 -0.000123 -0.000008 9 H -0.000003 0.002311 -0.000251 10 H 0.003843 -0.006516 0.006618 11 C -0.000011 -0.000068 0.001870 12 H -0.000003 0.000003 -0.000098 13 H 0.000007 -0.000005 0.000080 14 H 0.000002 -0.000093 0.001855 15 H 0.000036 -0.000216 -0.000024 16 H 0.004879 -0.000122 0.001136 17 H -0.008726 -0.000174 -0.000083 18 H -0.038140 0.001195 -0.005739 19 H 0.608846 -0.006069 0.005570 20 H -0.006069 0.600624 -0.038310 21 H 0.005570 -0.038310 0.613839 Mulliken charges: 1 1 C -0.265805 2 C -0.268655 3 C -0.280940 4 C -0.069426 5 C -0.072337 6 C -0.452047 7 H 0.142841 8 H 0.139646 9 H 0.139105 10 H 0.117530 11 C -0.457115 12 H 0.140934 13 H 0.142028 14 H 0.139909 15 H 0.118225 16 H 0.134727 17 H 0.132348 18 H 0.130958 19 H 0.131417 20 H 0.129226 21 H 0.127432 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009147 2 C -0.006280 3 C -0.013865 4 C 0.048799 5 C 0.045193 6 C -0.030455 11 C -0.034245 APT charges: 1 1 C 0.078826 2 C 0.113096 3 C 0.080288 4 C 0.116905 5 C 0.115393 6 C 0.078787 7 H -0.023135 8 H -0.035887 9 H -0.034488 10 H -0.083769 11 C 0.067157 12 H -0.031121 13 H -0.029492 14 H -0.022155 15 H -0.082955 16 H -0.048537 17 H -0.056002 18 H -0.054612 19 H -0.054762 20 H -0.048508 21 H -0.045030 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014711 2 C 0.003722 3 C -0.024251 4 C 0.033950 5 C 0.031624 6 C -0.014722 11 C -0.015610 Electronic spatial extent (au): = 831.8116 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0285 Y= -0.0239 Z= 0.1097 Tot= 0.1159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.0437 YY= -46.6017 ZZ= -45.9078 XY= -0.0517 XZ= 0.1255 YZ= -0.0876 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5260 YY= -0.0840 ZZ= 0.6099 XY= -0.0517 XZ= 0.1255 YZ= -0.0876 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1850 YYY= -1.5444 ZZZ= 0.2880 XYY= -0.3232 XXY= 0.6458 XXZ= 0.5966 XZZ= -0.7315 YZZ= 0.2552 YYZ= 1.2088 XYZ= 0.4783 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.5709 YYYY= -437.2775 ZZZZ= -140.3978 XXXY= 3.3456 XXXZ= 3.1315 YYYX= -4.0564 YYYZ= 0.0669 ZZZX= -0.6590 ZZZY= 0.3991 XXYY= -169.6734 XXZZ= -115.0480 YYZZ= -99.5071 XXYZ= 0.8070 YYXZ= 0.5815 ZZXY= -0.2226 N-N= 3.288929875421D+02 E-N=-1.293277834160D+03 KE= 2.723841275031D+02 Exact polarizability: 75.772 -0.153 73.193 0.152 -0.009 64.212 Approx polarizability: 95.724 -0.066 96.379 0.311 -0.585 96.838 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 --- -8.7785 -7.1626 -0.0008 -0.0006 -0.0004 6.4973 Low frequencies --- 32.0419 204.4785 251.6586 Diagonal vibrational polarizability: 0.6576606 0.9306042 0.8903806 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 -- 31.8598 204.4774 251.6571 Red. masses -- 2.1365 1.8051 1.0632 Frc consts -- 0.0013 0.0445 0.0397 IR Inten -- 0.0011 0.0059 0.0422 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.07 -0.01 0.09 -0.13 -0.01 0.01 -0.04 2 6 0.01 0.04 -0.10 0.02 -0.05 0.15 -0.00 -0.01 0.02 3 6 -0.00 -0.01 0.19 -0.00 -0.01 -0.02 -0.00 -0.00 0.00 4 6 0.03 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.01 -0.01 5 6 -0.00 0.00 0.01 -0.02 -0.00 -0.07 -0.01 -0.01 -0.02 6 6 0.01 -0.02 0.11 0.02 -0.04 0.11 0.01 0.02 0.02 7 1 0.08 -0.03 0.13 0.21 0.07 0.20 -0.10 -0.43 -0.17 8 1 -0.03 -0.02 0.15 -0.07 -0.17 0.29 -0.04 0.48 -0.26 9 1 -0.00 -0.02 0.13 -0.06 -0.06 0.01 0.18 0.07 0.54 10 1 -0.09 -0.01 -0.01 -0.13 -0.04 -0.10 -0.03 -0.02 -0.03 11 6 -0.08 -0.07 -0.15 -0.00 0.01 -0.03 0.02 -0.01 0.02 12 1 -0.05 -0.06 -0.16 -0.04 -0.00 -0.06 0.16 0.04 0.16 13 1 -0.05 -0.08 -0.28 -0.01 0.05 0.01 0.05 -0.17 -0.08 14 1 -0.21 -0.14 -0.11 0.05 -0.01 -0.02 -0.12 0.11 -0.00 15 1 0.16 0.06 -0.04 0.01 -0.02 -0.03 0.01 -0.04 0.00 16 1 -0.16 0.20 0.38 0.01 -0.14 -0.12 -0.00 -0.01 -0.01 17 1 0.09 -0.25 0.37 -0.01 0.11 -0.09 0.00 0.01 -0.00 18 1 0.09 0.17 -0.19 -0.17 -0.15 0.36 -0.04 -0.02 0.06 19 1 -0.09 -0.10 -0.21 0.32 -0.04 0.27 0.05 -0.01 0.04 20 1 0.03 0.06 -0.14 0.06 0.08 -0.34 -0.01 0.01 -0.09 21 1 0.10 0.12 -0.04 -0.14 0.32 -0.10 -0.03 0.07 -0.03 4 5 6 A A A Frequencies -- 260.2108 294.5613 332.6209 Red. masses -- 1.6672 1.3360 2.0422 Frc consts -- 0.0665 0.0683 0.1331 IR Inten -- 0.0196 0.0033 0.1443 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 0.03 0.02 0.00 0.11 0.13 0.01 2 6 0.02 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.04 -0.01 3 6 0.01 -0.01 -0.02 -0.00 -0.01 0.02 -0.05 -0.01 -0.05 4 6 0.02 0.03 -0.05 0.00 0.03 -0.01 -0.06 0.05 0.08 5 6 0.02 0.02 -0.02 0.02 0.03 0.01 0.01 0.07 0.12 6 6 0.00 -0.14 0.04 -0.02 -0.13 -0.02 -0.06 -0.07 -0.08 7 1 0.09 -0.15 0.05 -0.07 -0.39 -0.13 -0.21 -0.12 -0.14 8 1 0.04 -0.25 0.07 0.08 -0.01 -0.19 0.16 -0.18 -0.22 9 1 -0.14 -0.17 0.02 -0.10 -0.14 0.23 -0.23 -0.10 -0.14 10 1 -0.02 0.09 0.01 -0.01 0.06 0.02 0.03 0.02 0.10 11 6 -0.08 0.16 0.00 -0.03 0.08 0.01 -0.01 -0.10 -0.01 12 1 0.11 0.21 0.42 -0.37 -0.04 -0.28 0.23 -0.00 0.02 13 1 -0.00 -0.08 -0.29 -0.11 0.45 0.28 0.04 -0.34 -0.16 14 1 -0.44 0.48 -0.06 0.35 -0.14 0.03 -0.22 -0.10 0.02 15 1 0.02 0.00 -0.03 -0.01 0.04 -0.00 -0.13 0.14 0.06 16 1 -0.01 -0.01 -0.01 -0.04 0.00 0.03 0.02 -0.07 -0.11 17 1 0.02 -0.02 -0.01 0.01 -0.04 0.04 -0.15 0.02 -0.13 18 1 0.04 -0.01 -0.03 0.03 -0.01 -0.03 0.06 -0.13 0.00 19 1 -0.01 0.00 -0.01 0.01 -0.03 -0.03 0.12 -0.06 0.01 20 1 0.02 -0.04 0.12 0.06 0.02 -0.02 0.21 0.12 -0.18 21 1 0.02 -0.12 0.01 0.04 0.05 0.01 0.17 0.33 0.07 7 8 9 A A A Frequencies -- 371.2196 499.3900 551.7877 Red. masses -- 2.1799 2.7610 2.0987 Frc consts -- 0.1770 0.4057 0.3765 IR Inten -- 0.0529 0.6508 1.1036 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.03 0.02 0.02 0.06 -0.11 -0.08 2 6 -0.02 -0.10 0.01 -0.06 0.05 0.00 0.16 0.03 -0.01 3 6 -0.09 -0.07 0.08 -0.14 0.05 -0.00 0.03 0.06 0.02 4 6 -0.04 0.08 -0.11 -0.12 0.04 0.04 -0.03 0.06 0.08 5 6 -0.04 0.09 -0.04 0.12 0.08 -0.13 -0.07 0.07 -0.10 6 6 -0.05 0.01 -0.00 0.24 -0.07 -0.02 -0.11 0.01 0.00 7 1 -0.00 0.01 0.01 0.52 -0.22 0.00 -0.02 -0.06 -0.00 8 1 -0.03 -0.07 0.03 0.19 -0.15 0.09 -0.10 -0.02 0.02 9 1 -0.15 -0.01 -0.03 0.04 -0.11 0.14 -0.21 -0.01 0.07 10 1 -0.05 0.15 -0.01 0.22 0.02 -0.13 -0.13 0.01 -0.14 11 6 0.20 0.04 0.00 -0.04 -0.09 0.05 -0.03 -0.05 0.04 12 1 0.41 0.13 0.01 0.14 -0.01 -0.10 0.02 -0.02 -0.11 13 1 0.17 -0.20 0.22 -0.03 -0.26 0.11 -0.02 -0.08 -0.01 14 1 0.35 0.15 -0.05 -0.02 -0.21 0.09 -0.08 -0.20 0.09 15 1 -0.04 0.09 -0.11 -0.16 -0.01 0.06 0.02 -0.03 0.10 16 1 -0.35 0.03 0.22 -0.12 0.07 0.00 0.03 0.10 0.05 17 1 0.03 -0.26 0.26 -0.16 0.04 -0.01 -0.06 -0.05 0.02 18 1 -0.00 -0.11 -0.01 -0.02 -0.00 -0.04 -0.04 -0.05 0.21 19 1 -0.02 -0.15 -0.02 -0.10 0.06 -0.01 0.41 0.06 0.11 20 1 0.10 -0.02 0.07 -0.07 0.03 0.21 0.00 -0.08 0.37 21 1 -0.03 -0.06 -0.01 -0.14 -0.18 -0.05 0.07 -0.52 -0.19 10 11 12 A A A Frequencies -- 619.9415 747.3086 825.6206 Red. masses -- 2.2431 2.7608 1.7023 Frc consts -- 0.5079 0.9084 0.6837 IR Inten -- 0.3944 0.3281 0.3102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.01 -0.07 -0.09 -0.09 0.09 -0.04 0.02 2 6 -0.10 -0.10 -0.00 -0.02 -0.03 -0.04 0.08 0.01 0.08 3 6 0.11 -0.12 0.03 -0.09 0.02 0.02 -0.06 0.07 0.10 4 6 0.09 0.07 0.13 0.01 0.16 0.17 -0.07 0.01 -0.02 5 6 -0.01 0.14 -0.08 -0.01 -0.14 0.09 -0.02 -0.09 -0.06 6 6 -0.04 0.02 0.00 0.09 -0.05 -0.00 -0.04 -0.02 -0.01 7 1 0.13 -0.07 0.01 -0.12 0.09 -0.01 0.02 0.03 0.02 8 1 -0.06 -0.02 0.06 0.09 0.06 -0.08 -0.16 0.05 0.06 9 1 -0.16 0.00 0.10 0.33 0.00 -0.13 0.08 0.01 0.01 10 1 -0.02 0.08 -0.11 -0.05 -0.20 0.06 -0.02 -0.08 -0.06 11 6 0.02 0.01 -0.00 0.09 0.14 -0.08 -0.00 0.03 -0.03 12 1 0.06 0.03 -0.16 0.18 0.20 -0.34 0.11 0.07 -0.06 13 1 0.06 0.00 -0.18 0.13 0.10 -0.28 -0.02 -0.08 0.10 14 1 -0.13 -0.21 0.08 -0.07 -0.14 0.03 0.11 0.05 -0.06 15 1 0.11 0.02 0.15 -0.04 0.16 0.17 0.10 -0.07 -0.02 16 1 0.31 -0.32 -0.17 -0.03 -0.00 -0.02 0.12 -0.28 -0.21 17 1 -0.05 0.14 -0.21 -0.28 -0.05 -0.08 -0.23 0.42 -0.17 18 1 0.05 0.17 -0.20 -0.17 -0.08 0.12 0.36 0.24 -0.25 19 1 -0.36 -0.20 -0.16 0.16 -0.04 0.03 -0.30 -0.19 -0.18 20 1 0.15 0.02 0.09 -0.22 -0.10 -0.11 0.06 -0.04 -0.10 21 1 -0.22 -0.05 -0.06 0.04 -0.11 -0.07 0.03 0.07 0.03 13 14 15 A A A Frequencies -- 862.1650 871.0890 911.6736 Red. masses -- 1.7371 1.8132 2.4720 Frc consts -- 0.7608 0.8106 1.2105 IR Inten -- 0.0805 0.1640 0.1177 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.11 -0.06 -0.09 0.03 0.08 -0.18 -0.09 2 6 0.00 -0.06 -0.01 0.08 -0.00 0.03 -0.14 -0.10 0.02 3 6 -0.08 0.08 -0.06 0.15 -0.01 -0.06 0.00 0.21 0.01 4 6 0.08 -0.02 0.06 -0.09 0.11 -0.02 0.03 0.01 -0.02 5 6 -0.01 -0.04 -0.10 -0.01 -0.03 -0.02 -0.01 0.05 0.03 6 6 -0.07 -0.01 -0.03 -0.00 -0.01 -0.01 0.04 0.03 0.03 7 1 0.21 0.00 0.04 0.09 0.00 0.01 -0.13 -0.06 -0.04 8 1 -0.36 0.08 0.18 -0.08 0.01 0.05 0.31 -0.11 -0.14 9 1 0.03 0.02 0.12 0.05 0.00 0.02 -0.18 -0.02 -0.06 10 1 0.14 -0.08 -0.08 0.07 0.06 0.04 -0.08 0.09 0.03 11 6 0.05 0.02 0.01 -0.06 0.01 0.04 -0.01 -0.04 0.03 12 1 -0.09 -0.03 -0.08 0.16 0.12 -0.21 -0.10 -0.08 0.08 13 1 0.10 0.19 -0.28 -0.05 -0.21 0.07 -0.00 0.06 -0.03 14 1 -0.17 -0.13 0.08 -0.06 -0.20 0.11 -0.06 -0.02 0.04 15 1 0.06 -0.19 0.12 -0.25 0.07 0.03 0.10 -0.02 -0.02 16 1 -0.16 0.27 0.10 -0.11 0.13 0.12 0.01 0.25 0.04 17 1 -0.03 -0.15 0.08 0.25 -0.26 0.12 0.16 0.30 0.08 18 1 0.13 -0.37 -0.11 0.17 0.13 -0.08 -0.14 -0.04 0.01 19 1 -0.05 0.13 0.07 -0.18 0.16 0.02 -0.23 -0.00 0.04 20 1 0.19 0.02 -0.06 -0.01 -0.11 -0.41 0.46 -0.20 -0.32 21 1 -0.07 0.19 0.13 -0.18 0.34 0.11 -0.01 0.11 -0.03 16 17 18 A A A Frequencies -- 969.4211 975.7519 1003.3035 Red. masses -- 1.3779 1.5538 1.8281 Frc consts -- 0.7629 0.8716 1.0842 IR Inten -- 0.4953 2.8265 0.3506 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.00 -0.08 -0.02 -0.03 0.12 -0.01 -0.03 2 6 -0.02 -0.04 0.04 0.13 0.01 0.06 -0.08 0.12 0.08 3 6 0.02 0.02 -0.04 -0.08 -0.00 -0.04 -0.02 -0.09 -0.04 4 6 0.02 0.05 -0.04 0.04 -0.03 0.00 -0.06 -0.08 -0.01 5 6 -0.03 -0.02 -0.03 0.01 0.04 0.01 0.04 -0.02 -0.01 6 6 0.03 -0.08 0.03 0.03 0.05 0.05 -0.04 0.03 0.02 7 1 -0.34 0.19 0.03 -0.20 -0.06 -0.04 -0.08 -0.05 -0.01 8 1 0.02 0.15 -0.12 0.35 -0.11 -0.16 0.07 -0.05 -0.02 9 1 0.45 0.00 -0.22 -0.23 -0.01 -0.06 -0.19 -0.00 0.02 10 1 -0.39 0.01 -0.08 -0.15 -0.01 -0.04 0.04 -0.13 -0.06 11 6 -0.02 -0.02 0.05 0.05 -0.03 0.01 0.06 0.07 0.00 12 1 0.00 -0.00 -0.06 -0.18 -0.13 0.11 0.03 0.07 -0.25 13 1 -0.01 -0.05 -0.02 0.07 0.21 -0.19 0.12 0.11 -0.32 14 1 -0.10 -0.14 0.10 -0.11 0.01 0.02 -0.18 -0.21 0.12 15 1 -0.08 -0.00 -0.00 -0.02 -0.04 0.02 -0.38 -0.24 0.11 16 1 -0.16 0.02 0.01 -0.21 -0.03 -0.03 -0.19 -0.09 0.01 17 1 0.21 0.03 0.09 -0.11 -0.13 0.00 0.19 -0.04 0.09 18 1 0.11 -0.05 -0.09 0.37 0.03 -0.20 -0.11 0.37 0.08 19 1 -0.12 -0.09 -0.03 -0.18 0.00 -0.07 -0.16 0.09 0.03 20 1 0.16 0.11 0.31 -0.24 -0.02 -0.09 0.17 -0.01 0.06 21 1 -0.12 -0.17 -0.10 -0.38 0.02 -0.08 0.15 -0.09 -0.05 19 20 21 A A A Frequencies -- 1042.3888 1052.4600 1054.9075 Red. masses -- 1.3908 1.3662 1.5504 Frc consts -- 0.8903 0.8916 1.0165 IR Inten -- 0.0587 2.5815 0.7383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.03 -0.03 -0.04 -0.03 0.07 -0.03 2 6 0.01 0.00 -0.01 -0.01 0.04 0.05 0.01 -0.10 0.01 3 6 -0.05 0.01 0.02 -0.02 -0.03 -0.04 0.08 0.08 0.01 4 6 0.07 0.06 -0.09 0.02 0.08 0.04 -0.09 -0.01 0.01 5 6 0.01 0.02 0.02 -0.02 0.00 0.02 -0.01 -0.04 0.06 6 6 -0.02 -0.02 -0.03 -0.01 -0.04 -0.05 0.01 0.04 -0.04 7 1 0.10 0.04 0.02 0.19 0.03 0.02 0.23 -0.11 -0.03 8 1 -0.16 0.05 0.07 -0.23 0.07 0.10 -0.01 -0.08 0.07 9 1 0.09 0.01 0.03 0.16 0.00 0.07 -0.19 -0.00 0.13 10 1 0.15 0.34 0.18 0.04 -0.16 -0.04 0.14 -0.31 -0.04 11 6 0.01 -0.03 0.10 0.03 -0.08 -0.01 0.04 0.01 -0.02 12 1 -0.12 -0.08 -0.03 -0.23 -0.21 0.35 -0.09 -0.05 0.05 13 1 0.05 0.07 -0.17 0.00 0.21 0.02 0.05 0.14 -0.12 14 1 -0.23 -0.23 0.19 0.01 0.24 -0.11 -0.05 0.07 -0.03 15 1 -0.02 -0.05 -0.03 -0.07 0.43 -0.07 -0.36 0.14 0.00 16 1 -0.22 -0.22 -0.11 -0.20 -0.05 -0.01 -0.08 0.02 -0.00 17 1 0.09 0.19 0.03 -0.05 -0.16 -0.00 0.36 0.25 0.12 18 1 -0.07 0.15 0.06 -0.04 0.32 0.04 0.11 -0.12 -0.09 19 1 0.15 -0.29 -0.12 -0.15 0.06 0.01 0.04 -0.34 -0.11 20 1 -0.32 -0.03 -0.13 0.25 -0.03 0.03 -0.18 0.08 0.20 21 1 0.32 0.02 0.07 -0.01 -0.04 -0.05 0.01 -0.17 -0.07 22 23 24 A A A Frequencies -- 1095.0285 1157.8235 1193.9943 Red. masses -- 2.4474 1.8531 2.2307 Frc consts -- 1.7291 1.4636 1.8737 IR Inten -- 1.1189 1.0492 0.6594 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.07 -0.03 -0.03 -0.01 0.08 0.00 0.09 2 6 -0.06 -0.01 0.04 0.01 -0.01 -0.05 -0.08 0.04 -0.04 3 6 -0.04 0.01 -0.06 0.02 0.01 0.07 0.05 -0.07 0.06 4 6 0.11 0.07 0.01 -0.11 -0.04 -0.00 -0.05 0.16 -0.03 5 6 0.24 -0.08 0.01 0.16 0.09 -0.03 -0.01 -0.11 -0.14 6 6 -0.14 0.03 0.06 -0.07 -0.09 0.05 0.01 0.05 0.06 7 1 -0.25 0.01 0.03 -0.31 0.21 0.09 -0.18 -0.11 -0.05 8 1 -0.11 0.01 0.03 -0.20 0.19 -0.02 0.26 -0.09 -0.10 9 1 -0.22 0.02 0.05 0.28 -0.01 -0.10 -0.23 -0.01 -0.08 10 1 0.35 -0.24 -0.04 0.22 0.20 0.03 -0.13 -0.16 -0.18 11 6 -0.09 -0.00 0.02 0.07 -0.02 -0.02 0.05 -0.06 0.03 12 1 0.18 0.11 -0.04 -0.14 -0.11 0.09 -0.21 -0.17 0.17 13 1 -0.12 -0.27 0.27 0.08 0.21 -0.16 0.05 0.20 -0.08 14 1 0.13 -0.03 0.00 -0.07 0.10 -0.04 -0.15 0.05 0.02 15 1 0.12 0.27 -0.07 -0.39 0.05 0.02 0.01 0.22 -0.06 16 1 -0.18 0.03 -0.00 0.31 0.08 0.05 0.10 -0.14 -0.01 17 1 0.11 0.01 0.05 -0.06 0.12 -0.03 0.00 0.08 -0.04 18 1 0.07 -0.12 -0.08 -0.04 -0.08 0.02 -0.04 -0.38 -0.03 19 1 -0.13 -0.04 -0.01 0.06 0.09 0.03 0.07 0.17 0.09 20 1 -0.24 0.01 0.03 -0.02 -0.03 -0.11 -0.31 -0.01 -0.13 21 1 -0.17 -0.19 -0.17 -0.26 0.03 -0.05 0.17 0.09 0.12 25 26 27 A A A Frequencies -- 1224.2223 1227.5475 1262.9714 Red. masses -- 1.5057 1.5662 1.4157 Frc consts -- 1.3295 1.3905 1.3304 IR Inten -- 0.3070 1.0631 0.5367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.05 0.02 -0.01 -0.05 -0.05 -0.05 0.06 2 6 0.04 -0.05 -0.07 0.01 0.05 -0.03 0.04 0.07 -0.09 3 6 0.03 0.06 0.04 -0.03 -0.05 0.08 -0.05 -0.02 0.02 4 6 -0.01 0.03 -0.09 0.04 -0.00 -0.11 0.06 -0.02 0.05 5 6 0.04 -0.08 -0.00 -0.02 -0.01 0.11 -0.01 0.03 -0.04 6 6 -0.01 0.03 0.03 0.00 0.01 -0.06 0.01 -0.00 0.02 7 1 -0.10 -0.06 -0.02 0.24 -0.04 -0.02 -0.07 0.01 0.01 8 1 0.10 -0.06 -0.01 -0.11 -0.04 0.09 0.05 0.02 -0.04 9 1 -0.13 0.00 -0.00 -0.01 0.01 0.12 0.01 -0.00 -0.04 10 1 0.14 -0.22 -0.04 -0.14 -0.12 0.04 -0.01 -0.18 -0.12 11 6 0.01 0.00 0.05 -0.00 0.03 0.07 -0.03 0.01 -0.03 12 1 -0.06 -0.02 -0.05 -0.01 0.03 -0.11 0.08 0.05 0.02 13 1 0.03 0.00 -0.08 0.03 -0.05 -0.09 -0.04 -0.07 0.08 14 1 -0.11 -0.11 0.09 -0.13 -0.20 0.15 0.10 0.03 -0.05 15 1 0.06 -0.00 -0.09 -0.11 0.24 -0.17 -0.23 0.13 0.05 16 1 -0.06 -0.08 -0.05 0.26 -0.05 0.00 -0.30 -0.31 -0.12 17 1 -0.36 -0.18 -0.12 -0.04 0.17 -0.03 0.41 0.40 0.14 18 1 -0.24 0.40 0.18 0.13 -0.37 -0.10 -0.06 -0.08 0.04 19 1 0.14 -0.07 -0.04 -0.07 0.37 0.12 0.26 -0.04 -0.06 20 1 0.50 0.05 0.17 0.18 -0.01 0.04 0.34 -0.05 -0.07 21 1 -0.20 0.04 0.02 -0.35 -0.07 -0.15 -0.14 0.15 0.09 28 29 30 A A A Frequencies -- 1310.8216 1331.1303 1345.6666 Red. masses -- 1.2642 1.2541 1.3116 Frc consts -- 1.2799 1.3092 1.3994 IR Inten -- 0.2159 0.2887 1.8020 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 -0.08 0.01 -0.08 -0.07 -0.00 -0.02 2 6 0.01 -0.03 -0.06 -0.01 0.04 0.02 0.04 -0.01 0.03 3 6 -0.00 -0.02 -0.01 0.05 0.01 0.03 -0.08 -0.07 -0.04 4 6 -0.09 0.05 0.01 -0.04 0.02 0.01 -0.05 0.00 -0.01 5 6 0.01 0.02 0.06 -0.01 -0.02 0.01 -0.02 0.02 -0.02 6 6 -0.00 -0.01 -0.02 -0.01 -0.00 0.02 -0.00 -0.01 0.03 7 1 0.03 0.04 0.01 -0.04 -0.00 0.01 -0.07 0.01 0.02 8 1 -0.06 0.00 0.03 0.06 -0.01 -0.03 0.08 0.02 -0.06 9 1 0.05 -0.00 0.05 0.05 0.00 -0.03 0.05 -0.01 -0.06 10 1 0.04 -0.12 0.00 0.39 0.17 0.16 0.29 -0.22 -0.07 11 6 0.02 -0.01 -0.00 0.01 -0.01 -0.01 0.01 0.01 0.04 12 1 -0.04 -0.03 0.01 -0.04 -0.03 0.03 -0.01 0.01 -0.09 13 1 0.01 0.07 -0.01 0.00 0.03 0.02 0.04 0.04 -0.10 14 1 -0.05 0.04 -0.01 -0.01 0.05 -0.03 -0.07 -0.05 0.06 15 1 0.58 -0.38 0.05 0.12 -0.23 0.07 0.40 0.23 -0.18 16 1 -0.21 -0.16 -0.06 -0.28 -0.28 -0.09 0.38 0.30 0.10 17 1 0.27 0.18 0.08 -0.05 -0.06 -0.02 0.30 0.19 0.10 18 1 -0.13 0.13 0.07 0.22 -0.38 -0.17 0.09 0.09 -0.02 19 1 -0.01 0.23 0.07 -0.08 0.21 0.08 -0.03 -0.01 -0.00 20 1 -0.16 0.01 -0.02 0.35 0.03 0.11 0.17 0.01 0.06 21 1 -0.38 -0.02 -0.09 0.28 -0.09 -0.03 0.32 0.03 0.08 31 32 33 A A A Frequencies -- 1359.7213 1365.8271 1390.9076 Red. masses -- 1.2835 1.4622 1.3407 Frc consts -- 1.3981 1.6072 1.5282 IR Inten -- 0.0922 1.3843 4.3897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.00 -0.02 0.05 -0.02 0.00 0.01 0.00 2 6 0.03 -0.10 -0.02 0.06 -0.08 -0.03 -0.00 -0.01 -0.01 3 6 0.01 0.04 0.04 -0.07 -0.03 0.00 0.03 0.03 -0.01 4 6 0.03 -0.04 -0.01 0.04 0.04 0.03 -0.07 -0.11 0.07 5 6 0.01 0.07 -0.01 0.01 -0.11 -0.03 0.03 -0.03 -0.04 6 6 -0.00 -0.02 0.01 0.00 0.04 -0.00 0.02 0.01 -0.01 7 1 -0.02 0.06 0.03 0.01 -0.10 -0.05 -0.07 0.01 -0.03 8 1 -0.01 0.06 -0.04 0.04 -0.08 0.04 -0.09 0.02 0.07 9 1 0.04 -0.01 -0.02 -0.12 0.01 0.01 -0.12 -0.02 0.03 10 1 -0.06 -0.35 -0.21 -0.06 0.52 0.23 -0.22 0.39 0.10 11 6 -0.01 0.02 0.00 -0.02 -0.03 -0.02 0.01 0.02 0.04 12 1 0.00 0.02 -0.02 0.06 0.00 0.04 0.06 0.06 -0.18 13 1 -0.00 -0.07 0.01 -0.03 0.08 0.02 0.06 0.06 -0.19 14 1 0.02 -0.05 0.02 0.08 0.12 -0.08 0.02 0.02 0.03 15 1 -0.12 0.08 -0.03 -0.26 -0.09 0.13 0.32 0.60 -0.26 16 1 -0.17 -0.19 -0.08 0.16 0.12 0.05 -0.24 -0.19 -0.09 17 1 -0.08 0.00 -0.00 0.22 0.26 0.07 0.04 -0.05 0.04 18 1 -0.06 0.13 0.05 -0.08 0.26 0.08 -0.02 0.00 0.00 19 1 -0.29 0.53 0.20 -0.17 0.39 0.14 -0.00 0.07 0.03 20 1 -0.25 0.01 -0.04 0.09 0.06 0.11 -0.00 0.01 -0.00 21 1 0.42 0.00 0.09 0.02 -0.06 -0.04 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 1402.7781 1436.8211 1442.8738 Red. masses -- 1.5084 1.2877 1.2288 Frc consts -- 1.7489 1.5662 1.5073 IR Inten -- 1.7409 2.9329 2.9799 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.00 0.00 2 6 -0.01 -0.02 -0.01 -0.00 0.01 0.00 -0.01 0.00 -0.00 3 6 0.01 0.01 0.01 0.00 -0.00 0.01 0.01 0.01 0.00 4 6 0.04 -0.04 0.01 0.02 0.03 -0.03 0.00 -0.00 -0.01 5 6 -0.16 0.00 -0.04 -0.04 0.02 0.01 0.01 0.00 -0.00 6 6 0.02 -0.02 0.05 0.09 -0.02 -0.01 -0.11 0.02 0.02 7 1 -0.06 -0.05 0.01 -0.32 0.14 -0.04 0.41 -0.12 0.08 8 1 0.13 0.03 -0.09 -0.25 0.18 0.15 0.33 -0.18 -0.24 9 1 0.09 -0.01 -0.16 -0.33 -0.10 0.07 0.41 0.11 -0.08 10 1 0.74 0.08 0.15 0.14 -0.14 -0.02 -0.02 -0.03 -0.02 11 6 -0.01 0.03 0.00 -0.05 -0.07 0.07 -0.04 -0.05 0.06 12 1 -0.03 0.01 0.02 0.29 0.11 -0.30 0.22 0.09 -0.26 13 1 0.00 -0.10 -0.00 0.01 0.28 -0.30 0.02 0.22 -0.29 14 1 0.03 -0.10 0.04 0.22 0.36 -0.12 0.20 0.29 -0.09 15 1 -0.10 0.24 -0.08 -0.06 -0.11 0.04 -0.01 0.01 -0.01 16 1 -0.04 -0.05 -0.02 0.03 -0.01 0.00 -0.01 -0.04 -0.02 17 1 -0.04 -0.02 -0.01 -0.04 -0.03 -0.01 -0.02 -0.04 0.00 18 1 -0.05 0.10 0.01 0.01 -0.03 -0.01 -0.02 -0.01 0.01 19 1 0.00 0.08 0.04 0.00 -0.01 -0.00 0.00 -0.01 -0.01 20 1 -0.22 0.03 0.03 -0.02 -0.00 0.02 -0.04 -0.00 0.02 21 1 -0.34 -0.01 -0.10 -0.02 0.02 -0.01 -0.03 0.04 0.01 37 38 39 A A A Frequencies -- 1519.4897 1520.2860 1524.1253 Red. masses -- 1.0715 1.0825 1.0541 Frc consts -- 1.4576 1.4741 1.4427 IR Inten -- 3.4050 0.7743 4.9056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.01 -0.04 -0.04 0.01 -0.01 -0.02 2 6 -0.04 -0.02 0.01 -0.01 -0.01 -0.00 0.03 0.01 -0.01 3 6 0.02 -0.02 0.00 0.03 -0.04 0.00 -0.00 0.00 0.00 4 6 0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.00 -0.01 -0.00 5 6 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.02 0.00 6 6 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.03 0.01 7 1 0.10 0.22 0.11 -0.04 -0.01 -0.02 0.27 0.27 0.18 8 1 0.10 0.08 -0.17 -0.01 -0.05 0.04 0.08 0.34 -0.33 9 1 -0.08 -0.02 0.13 0.03 0.01 0.03 -0.27 -0.08 -0.02 10 1 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 0.04 0.02 11 6 0.00 -0.01 -0.01 0.02 -0.00 0.01 0.00 -0.02 -0.02 12 1 0.18 0.07 -0.00 -0.13 -0.04 -0.22 0.24 0.09 0.08 13 1 -0.04 0.21 0.14 0.00 -0.12 0.10 -0.06 0.28 0.21 14 1 -0.16 -0.03 0.02 -0.15 0.18 -0.03 -0.21 -0.11 0.05 15 1 -0.00 0.04 -0.02 -0.01 0.02 -0.00 0.01 0.03 -0.02 16 1 -0.18 0.15 0.17 -0.29 0.22 0.26 0.03 -0.03 -0.03 17 1 -0.11 0.19 -0.17 -0.16 0.31 -0.27 0.01 -0.03 0.03 18 1 0.23 0.23 -0.29 0.04 0.03 -0.06 -0.14 -0.13 0.18 19 1 0.37 0.09 0.21 0.07 0.02 0.04 -0.23 -0.05 -0.13 20 1 0.06 -0.00 -0.29 -0.11 0.00 0.44 -0.03 0.01 0.21 21 1 0.02 -0.30 -0.06 -0.02 0.46 0.10 -0.03 0.20 0.04 40 41 42 A A A Frequencies -- 1525.6795 1536.2013 1540.0191 Red. masses -- 1.0573 1.0453 1.0567 Frc consts -- 1.4501 1.4534 1.4766 IR Inten -- 1.4590 8.7030 0.1593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 2 6 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.01 0.00 3 6 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 4 6 -0.02 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.02 0.01 5 6 0.02 -0.00 0.02 -0.01 0.00 -0.02 0.00 -0.02 -0.01 6 6 0.00 -0.00 0.03 -0.00 0.00 -0.04 -0.01 -0.03 -0.02 7 1 0.17 -0.22 -0.02 -0.23 0.24 0.01 0.12 0.42 0.18 8 1 -0.14 0.29 -0.06 0.14 -0.35 0.09 0.15 0.11 -0.25 9 1 -0.14 -0.04 -0.41 0.16 0.05 0.46 -0.17 -0.04 0.29 10 1 -0.07 -0.00 0.00 0.05 0.00 -0.01 -0.02 0.04 0.02 11 6 -0.03 0.02 -0.00 -0.03 0.00 -0.02 0.00 0.03 0.02 12 1 0.05 0.01 0.36 0.23 0.08 0.37 -0.34 -0.12 -0.05 13 1 0.04 0.00 -0.33 -0.00 0.21 -0.16 0.07 -0.39 -0.23 14 1 0.42 -0.28 0.05 0.23 -0.33 0.07 0.25 0.09 -0.05 15 1 0.04 -0.04 0.00 0.02 0.02 -0.02 -0.03 -0.03 0.04 16 1 -0.10 0.08 0.09 -0.04 0.03 0.04 0.12 -0.08 -0.10 17 1 -0.05 0.11 -0.10 -0.03 0.05 -0.05 0.07 -0.11 0.11 18 1 0.08 0.06 -0.11 -0.02 -0.02 0.03 0.08 0.09 -0.12 19 1 0.13 0.03 0.07 -0.04 -0.00 -0.02 0.15 0.03 0.08 20 1 -0.00 -0.00 0.10 -0.04 0.00 0.14 -0.01 0.00 0.11 21 1 0.00 0.10 0.02 0.01 0.15 0.03 -0.02 0.10 0.02 43 44 45 A A A Frequencies -- 1542.3674 2999.5441 3028.6726 Red. masses -- 1.0965 1.0831 1.0669 Frc consts -- 1.5368 5.7415 5.7663 IR Inten -- 1.6650 15.9446 20.5502 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.03 -0.00 -0.01 0.02 0.02 -0.01 -0.07 2 6 -0.05 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 3 6 -0.03 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 0.00 0.01 5 6 0.01 0.01 0.00 0.01 0.03 -0.07 0.00 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.00 0.00 7 1 -0.04 -0.13 -0.06 0.01 0.02 -0.05 0.01 0.03 -0.08 8 1 -0.06 -0.04 0.09 -0.03 -0.03 -0.03 0.03 0.03 0.04 9 1 0.04 0.01 -0.08 -0.01 0.05 0.00 0.01 -0.05 0.00 10 1 -0.03 -0.01 -0.01 -0.15 -0.37 0.85 -0.03 -0.07 0.16 11 6 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 12 1 0.15 0.05 0.02 0.00 -0.01 -0.00 -0.03 0.07 0.01 13 1 -0.05 0.18 0.17 -0.01 -0.00 -0.00 0.06 0.00 0.02 14 1 -0.18 -0.04 0.02 0.01 0.01 0.04 -0.01 -0.04 -0.11 15 1 -0.02 -0.01 0.00 -0.04 -0.07 -0.20 -0.01 -0.03 -0.08 16 1 0.24 -0.21 -0.23 0.00 -0.00 0.01 -0.00 0.01 -0.01 17 1 0.12 -0.28 0.24 -0.01 0.01 0.01 -0.03 0.02 0.04 18 1 0.21 0.20 -0.29 0.01 0.00 0.02 -0.03 -0.01 -0.02 19 1 0.35 0.09 0.20 0.01 0.02 -0.03 0.06 0.09 -0.17 20 1 -0.08 -0.01 0.29 -0.00 0.01 0.00 0.00 0.33 -0.04 21 1 -0.02 0.30 0.06 0.05 0.05 -0.20 -0.18 -0.23 0.83 46 47 48 A A A Frequencies -- 3037.3014 3040.2774 3042.4048 Red. masses -- 1.0458 1.0731 1.0412 Frc consts -- 5.6843 5.8442 5.6782 IR Inten -- 5.2994 40.0484 31.2812 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.01 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 3 6 0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 4 6 0.00 0.01 0.03 -0.01 -0.02 -0.06 0.00 0.00 0.01 5 6 -0.00 -0.00 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 6 6 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.01 -0.00 7 1 0.05 0.08 -0.22 0.01 0.02 -0.04 -0.09 -0.15 0.42 8 1 0.16 0.13 0.18 -0.00 -0.01 -0.01 -0.32 -0.25 -0.35 9 1 0.04 -0.25 0.01 -0.00 0.01 0.00 -0.09 0.49 -0.02 10 1 0.01 0.04 -0.09 -0.03 -0.07 0.17 0.01 0.02 -0.06 11 6 0.01 0.02 -0.03 0.01 0.02 -0.01 0.00 0.01 -0.01 12 1 0.16 -0.37 -0.03 0.14 -0.31 -0.03 0.07 -0.17 -0.02 13 1 -0.35 -0.02 -0.08 -0.29 -0.01 -0.06 -0.13 -0.01 -0.03 14 1 0.07 0.18 0.52 0.03 0.07 0.20 0.03 0.08 0.22 15 1 -0.06 -0.13 -0.36 0.14 0.28 0.75 -0.02 -0.05 -0.13 16 1 -0.03 0.09 -0.13 -0.01 0.02 -0.02 -0.04 0.11 -0.16 17 1 -0.08 0.05 0.12 0.08 -0.06 -0.12 -0.09 0.06 0.13 18 1 0.01 0.00 0.01 0.00 -0.00 0.00 0.06 0.00 0.07 19 1 0.00 0.00 -0.00 0.00 0.00 -0.01 0.06 0.09 -0.17 20 1 0.00 0.01 -0.00 -0.00 0.08 -0.01 0.00 -0.03 0.00 21 1 -0.01 -0.01 0.04 -0.02 -0.02 0.08 -0.02 -0.03 0.11 49 50 51 A A A Frequencies -- 3043.5525 3050.0169 3085.6603 Red. masses -- 1.0640 1.0655 1.0956 Frc consts -- 5.8071 5.8399 6.1462 IR Inten -- 47.7997 29.2550 42.4333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.00 -0.08 0.03 2 6 0.04 0.03 -0.04 0.00 -0.00 0.02 -0.02 -0.00 -0.01 3 6 -0.00 0.00 0.01 -0.03 0.05 -0.03 -0.00 0.00 -0.01 4 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 6 6 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.00 0.01 -0.01 7 1 -0.02 -0.03 0.09 -0.01 -0.02 0.06 -0.02 -0.03 0.08 8 1 -0.08 -0.06 -0.09 -0.05 -0.04 -0.05 -0.02 -0.01 -0.02 9 1 -0.02 0.11 -0.00 -0.02 0.08 -0.00 0.01 -0.06 0.00 10 1 -0.00 -0.01 0.03 0.01 0.02 -0.04 0.01 0.03 -0.08 11 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 -0.01 12 1 0.02 -0.04 -0.00 0.04 -0.09 -0.01 -0.01 0.03 0.00 13 1 -0.03 -0.00 -0.01 -0.13 -0.01 -0.03 0.03 -0.00 0.00 14 1 0.01 0.02 0.06 0.02 0.05 0.16 0.01 0.02 0.06 15 1 -0.02 -0.03 -0.09 -0.03 -0.05 -0.15 -0.00 -0.01 -0.02 16 1 -0.01 0.04 -0.05 0.17 -0.47 0.67 0.02 -0.05 0.07 17 1 0.07 -0.04 -0.09 0.20 -0.13 -0.31 -0.00 0.00 0.00 18 1 -0.26 -0.02 -0.28 -0.10 -0.01 -0.09 0.22 0.02 0.21 19 1 -0.26 -0.38 0.70 0.04 0.05 -0.10 0.02 0.03 -0.06 20 1 0.00 0.23 -0.02 0.00 -0.04 0.00 -0.00 0.88 -0.05 21 1 -0.03 -0.04 0.12 -0.01 -0.02 0.06 0.06 0.06 -0.28 52 53 54 A A A Frequencies -- 3087.4564 3099.4488 3101.2847 Red. masses -- 1.0972 1.1029 1.1021 Frc consts -- 6.1620 6.2422 6.2451 IR Inten -- 31.1297 20.4721 75.3904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 2 6 0.03 -0.00 0.04 0.02 -0.01 0.05 -0.01 0.00 -0.02 3 6 0.03 -0.01 -0.06 -0.01 -0.00 0.03 0.01 -0.00 -0.02 4 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 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 0.01 0.02 0.01 -0.01 -0.06 -0.01 7 1 -0.00 -0.00 0.01 0.01 0.02 -0.05 0.02 0.03 -0.12 8 1 0.01 0.01 0.01 -0.12 -0.09 -0.13 0.25 0.18 0.27 9 1 0.00 -0.00 -0.00 0.04 -0.18 0.01 -0.12 0.56 -0.02 10 1 -0.00 -0.00 -0.00 0.00 0.01 -0.02 0.00 0.00 0.00 11 6 0.01 0.00 0.01 -0.00 -0.05 -0.04 0.03 -0.05 -0.02 12 1 0.01 -0.03 -0.00 -0.18 0.41 0.02 -0.20 0.48 0.03 13 1 -0.07 -0.00 -0.01 0.17 -0.00 0.03 -0.14 -0.02 -0.04 14 1 -0.01 -0.03 -0.08 0.06 0.15 0.45 0.04 0.09 0.30 15 1 0.02 0.05 0.12 0.01 0.02 0.06 0.02 0.03 0.09 16 1 0.06 -0.15 0.20 -0.05 0.14 -0.19 0.02 -0.05 0.07 17 1 -0.38 0.26 0.56 0.15 -0.10 -0.22 -0.08 0.06 0.12 18 1 -0.41 -0.05 -0.40 -0.34 -0.04 -0.33 0.12 0.01 0.12 19 1 0.05 0.06 -0.10 0.09 0.13 -0.23 -0.04 -0.05 0.09 20 1 0.00 0.13 -0.01 -0.00 0.07 -0.00 0.00 -0.01 0.00 21 1 0.03 0.03 -0.12 0.02 0.02 -0.08 -0.01 -0.01 0.04 55 56 57 A A A Frequencies -- 3101.7506 3111.7084 3113.2908 Red. masses -- 1.1030 1.1017 1.1012 Frc consts -- 6.2521 6.2853 6.2887 IR Inten -- 23.5337 88.4489 21.3053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 2 6 0.02 -0.01 0.04 -0.00 0.00 -0.01 -0.00 0.00 -0.00 3 6 -0.01 -0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 4 6 0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 6 6 -0.02 -0.05 -0.04 -0.01 0.03 -0.07 0.00 -0.03 0.04 7 1 -0.04 -0.07 0.16 -0.15 -0.23 0.62 0.09 0.14 -0.41 8 1 0.31 0.23 0.33 0.21 0.17 0.22 -0.05 -0.05 -0.04 9 1 -0.08 0.38 -0.02 0.05 -0.25 -0.01 -0.05 0.28 -0.00 10 1 0.00 0.01 -0.02 -0.02 -0.04 0.09 0.01 0.02 -0.04 11 6 -0.01 0.03 0.02 -0.04 -0.01 -0.03 -0.07 0.02 -0.03 12 1 0.11 -0.26 -0.02 0.01 -0.04 -0.01 0.12 -0.32 -0.03 13 1 0.04 0.01 0.01 0.40 0.02 0.08 0.71 0.04 0.14 14 1 -0.03 -0.07 -0.21 0.03 0.10 0.29 0.01 0.08 0.21 15 1 -0.02 -0.04 -0.10 0.02 0.04 0.10 0.01 0.02 0.05 16 1 -0.05 0.14 -0.18 0.02 -0.06 0.08 0.02 -0.05 0.07 17 1 0.17 -0.12 -0.25 -0.07 0.04 0.10 -0.04 0.03 0.06 18 1 -0.27 -0.03 -0.26 0.07 0.01 0.06 0.03 0.00 0.02 19 1 0.09 0.12 -0.21 -0.03 -0.04 0.07 -0.01 -0.01 0.02 20 1 0.00 0.14 -0.01 -0.00 -0.10 0.01 0.00 0.02 -0.00 21 1 0.03 0.03 -0.11 -0.02 -0.02 0.08 -0.00 0.00 -0.00 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 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 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 98.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 548.760245 692.413074 1054.948295 X 0.999984 -0.003013 -0.004736 Y 0.002975 0.999963 -0.008049 Z 0.004760 0.008035 0.999956 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15784 0.12509 0.08210 Rotational constants (GHZ): 3.28876 2.60645 1.71074 Zero-point vibrational energy 519971.8 (Joules/Mol) 124.27623 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 45.84 294.20 362.08 374.39 423.81 (Kelvin) 478.57 534.10 718.51 793.90 891.96 1075.21 1187.88 1240.46 1253.30 1311.69 1394.78 1403.89 1443.53 1499.77 1514.26 1517.78 1575.50 1665.85 1717.89 1761.38 1766.17 1817.13 1885.98 1915.20 1936.11 1956.34 1965.12 2001.21 2018.28 2067.27 2075.97 2186.21 2187.35 2192.88 2195.11 2210.25 2215.74 2219.12 4315.67 4357.58 4370.00 4374.28 4377.34 4378.99 4388.29 4439.58 4442.16 4459.42 4462.06 4462.73 4477.05 4479.33 Zero-point correction= 0.198047 (Hartree/Particle) Thermal correction to Energy= 0.205733 Thermal correction to Enthalpy= 0.206677 Thermal correction to Gibbs Free Energy= 0.165979 Sum of electronic and zero-point Energies= -274.985965 Sum of electronic and thermal Energies= -274.978279 Sum of electronic and thermal Enthalpies= -274.977335 Sum of electronic and thermal Free Energies= -275.018033 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.099 29.372 85.655 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.661 Rotational 0.889 2.981 27.485 Vibrational 127.322 23.410 18.509 Vibration 1 0.594 1.983 5.710 Vibration 2 0.640 1.834 2.092 Vibration 3 0.664 1.760 1.719 Vibration 4 0.668 1.745 1.660 Vibration 5 0.689 1.684 1.448 Vibration 6 0.715 1.610 1.247 Vibration 7 0.743 1.531 1.075 Vibration 8 0.855 1.251 0.660 Vibration 9 0.907 1.136 0.540 Vibration 10 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.451800D-76 -76.345054 -175.790983 Total V=0 0.562420D+15 14.750061 33.963270 Vib (Bot) 0.521903D-89 -89.282410 -205.580346 Vib (Bot) 1 0.649787D+01 0.812771 1.871475 Vib (Bot) 2 0.973460D+00 -0.011682 -0.026899 Vib (Bot) 3 0.774935D+00 -0.110735 -0.254977 Vib (Bot) 4 0.746361D+00 -0.127051 -0.292545 Vib (Bot) 5 0.647589D+00 -0.188701 -0.434500 Vib (Bot) 6 0.560831D+00 -0.251168 -0.578336 Vib (Bot) 7 0.490025D+00 -0.309781 -0.713298 Vib (Bot) 8 0.329285D+00 -0.482428 -1.110831 Vib (Bot) 9 0.283919D+00 -0.546806 -1.259067 Vib (Bot) 10 0.235909D+00 -0.627256 -1.444311 Vib (V=0) 0.649688D+02 1.812705 4.173907 Vib (V=0) 1 0.701708D+01 0.846157 1.948347 Vib (V=0) 2 0.159436D+01 0.202586 0.466472 Vib (V=0) 3 0.142224D+01 0.152972 0.352232 Vib (V=0) 4 0.139836D+01 0.145620 0.335302 Vib (V=0) 5 0.131815D+01 0.119965 0.276230 Vib (V=0) 6 0.125135D+01 0.097380 0.224225 Vib (V=0) 7 0.120009D+01 0.079214 0.182396 Vib (V=0) 8 0.109869D+01 0.040875 0.094118 Vib (V=0) 9 0.107499D+01 0.031403 0.072308 Vib (V=0) 10 0.105286D+01 0.022370 0.051509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381963D+08 7.582021 17.458248 Rotational 0.226639D+06 5.355335 12.331115 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018654 -0.000028647 -0.000039229 2 6 -0.000028762 0.000045132 0.000037470 3 6 0.000026499 -0.000026947 -0.000004345 4 6 -0.000016665 -0.000013215 -0.000007045 5 6 0.000026064 0.000018933 0.000011781 6 6 0.000003144 0.000002347 0.000015982 7 1 0.000000682 -0.000003152 -0.000006093 8 1 -0.000004757 0.000006618 -0.000002279 9 1 0.000004998 0.000000527 0.000002940 10 1 -0.000002984 0.000000937 0.000001335 11 6 -0.000015120 0.000002890 0.000000716 12 1 -0.000002226 -0.000000921 -0.000007121 13 1 -0.000001276 0.000003702 0.000003205 14 1 0.000009244 -0.000003819 -0.000000821 15 1 -0.000002280 -0.000000962 0.000006259 16 1 -0.000007153 0.000004079 -0.000003015 17 1 0.000002599 0.000000486 -0.000012295 18 1 0.000008710 -0.000008540 -0.000009039 19 1 0.000012701 0.000001573 -0.000004101 20 1 0.000009340 0.000001456 0.000006755 21 1 -0.000004104 -0.000002476 0.000008939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045132 RMS 0.000013736 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026443 RMS 0.000005913 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00015 0.00294 0.00362 0.00461 0.01521 Eigenvalues --- 0.01709 0.03521 0.03795 0.03928 0.04041 Eigenvalues --- 0.04182 0.04274 0.04384 0.04529 0.04671 Eigenvalues --- 0.04780 0.04875 0.05004 0.05113 0.05233 Eigenvalues --- 0.06234 0.06269 0.06617 0.06786 0.09172 Eigenvalues --- 0.09401 0.09867 0.12445 0.12541 0.12866 Eigenvalues --- 0.14581 0.15328 0.15611 0.16076 0.19517 Eigenvalues --- 0.21094 0.22692 0.23646 0.25857 0.27447 Eigenvalues --- 0.27724 0.29030 0.29987 0.32220 0.32645 Eigenvalues --- 0.32818 0.32955 0.33108 0.33378 0.33427 Eigenvalues --- 0.33632 0.33704 0.33804 0.33864 0.34161 Eigenvalues --- 0.34487 0.34613 Angle between quadratic step and forces= 72.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036033 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90167 0.00002 0.00000 0.00011 0.00011 2.90178 R2 2.90861 -0.00000 0.00000 -0.00003 -0.00003 2.90859 R3 2.07216 -0.00001 0.00000 -0.00004 -0.00004 2.07212 R4 2.07853 -0.00001 0.00000 -0.00001 -0.00001 2.07852 R5 2.92645 0.00001 0.00000 0.00006 0.00006 2.92652 R6 2.07039 -0.00001 0.00000 -0.00005 -0.00005 2.07033 R7 2.07469 -0.00001 0.00000 -0.00003 -0.00003 2.07466 R8 2.95681 -0.00002 0.00000 -0.00009 -0.00009 2.95671 R9 2.07325 -0.00000 0.00000 -0.00000 -0.00000 2.07325 R10 2.07033 -0.00001 0.00000 -0.00003 -0.00003 2.07030 R11 2.95470 -0.00003 0.00000 -0.00009 -0.00009 2.95461 R12 2.90203 -0.00001 0.00000 -0.00002 -0.00002 2.90201 R13 2.07413 0.00000 0.00000 0.00000 0.00000 2.07413 R14 2.89116 -0.00001 0.00000 -0.00002 -0.00002 2.89114 R15 2.08048 0.00000 0.00000 0.00001 0.00001 2.08049 R16 2.07116 -0.00000 0.00000 -0.00000 -0.00000 2.07116 R17 2.07310 -0.00001 0.00000 -0.00002 -0.00002 2.07308 R18 2.07239 -0.00001 0.00000 -0.00001 -0.00001 2.07237 R19 2.07248 -0.00001 0.00000 -0.00002 -0.00002 2.07247 R20 2.07067 -0.00001 0.00000 -0.00001 -0.00001 2.07065 R21 2.07404 -0.00000 0.00000 -0.00001 -0.00001 2.07403 A1 1.79804 -0.00000 0.00000 0.00012 0.00012 1.79816 A2 1.97845 0.00000 0.00000 -0.00001 -0.00001 1.97844 A3 1.92766 -0.00001 0.00000 -0.00014 -0.00014 1.92753 A4 1.96932 0.00000 0.00000 0.00000 0.00000 1.96932 A5 1.92019 0.00000 0.00000 0.00002 0.00002 1.92021 A6 1.87049 0.00000 0.00000 -0.00000 -0.00000 1.87049 A7 1.81829 -0.00001 0.00000 -0.00002 -0.00002 1.81827 A8 1.97945 0.00000 0.00000 -0.00004 -0.00004 1.97940 A9 1.90779 0.00000 0.00000 0.00000 0.00000 1.90780 A10 1.96651 0.00001 0.00000 0.00002 0.00002 1.96653 A11 1.92526 -0.00000 0.00000 -0.00006 -0.00006 1.92520 A12 1.86672 0.00000 0.00000 0.00010 0.00010 1.86682 A13 1.86335 0.00001 0.00000 0.00007 0.00007 1.86342 A14 1.92222 -0.00001 0.00000 -0.00011 -0.00011 1.92212 A15 1.95164 0.00000 0.00000 0.00000 0.00000 1.95164 A16 1.91396 0.00000 0.00000 0.00003 0.00003 1.91399 A17 1.95655 -0.00001 0.00000 -0.00004 -0.00004 1.95651 A18 1.85671 0.00000 0.00000 0.00004 0.00004 1.85675 A19 1.82520 0.00000 0.00000 0.00008 0.00008 1.82528 A20 1.94291 -0.00000 0.00000 -0.00003 -0.00003 1.94287 A21 1.92255 -0.00000 0.00000 -0.00007 -0.00007 1.92249 A22 1.99776 -0.00001 0.00000 0.00001 0.00001 1.99777 A23 1.90094 0.00000 0.00000 0.00001 0.00001 1.90095 A24 1.87413 0.00000 0.00000 0.00000 0.00000 1.87414 A25 1.81318 0.00001 0.00000 0.00016 0.00016 1.81334 A26 2.00562 -0.00000 0.00000 -0.00008 -0.00008 2.00554 A27 1.86102 -0.00000 0.00000 -0.00004 -0.00004 1.86099 A28 2.03508 -0.00001 0.00000 -0.00004 -0.00004 2.03504 A29 1.86094 -0.00000 0.00000 0.00001 0.00001 1.86095 A30 1.87645 0.00001 0.00000 -0.00001 -0.00001 1.87644 A31 1.95146 0.00001 0.00000 0.00006 0.00006 1.95151 A32 1.94834 0.00000 0.00000 0.00004 0.00004 1.94837 A33 1.93004 -0.00000 0.00000 -0.00000 -0.00000 1.93004 A34 1.87986 -0.00001 0.00000 -0.00003 -0.00003 1.87982 A35 1.87531 -0.00000 0.00000 -0.00003 -0.00003 1.87527 A36 1.87540 -0.00000 0.00000 -0.00003 -0.00003 1.87536 A37 1.92400 0.00000 0.00000 0.00000 0.00000 1.92400 A38 1.95689 0.00000 0.00000 0.00002 0.00002 1.95690 A39 1.94892 0.00001 0.00000 0.00007 0.00007 1.94899 A40 1.87705 -0.00000 0.00000 -0.00004 -0.00004 1.87701 A41 1.87194 -0.00000 0.00000 -0.00002 -0.00002 1.87192 A42 1.88144 -0.00001 0.00000 -0.00004 -0.00004 1.88140 D1 0.68274 -0.00001 0.00000 -0.00035 -0.00035 0.68239 D2 2.82715 -0.00001 0.00000 -0.00037 -0.00037 2.82678 D3 -1.37493 -0.00000 0.00000 -0.00027 -0.00027 -1.37519 D4 2.81651 -0.00001 0.00000 -0.00027 -0.00027 2.81625 D5 -1.32226 -0.00000 0.00000 -0.00029 -0.00029 -1.32255 D6 0.75885 0.00001 0.00000 -0.00019 -0.00019 0.75866 D7 -1.36741 -0.00001 0.00000 -0.00037 -0.00037 -1.36778 D8 0.77700 -0.00000 0.00000 -0.00039 -0.00039 0.77661 D9 2.85811 0.00000 0.00000 -0.00029 -0.00029 2.85782 D10 -0.72234 0.00001 0.00000 0.00050 0.00050 -0.72184 D11 -2.96626 0.00001 0.00000 0.00048 0.00048 -2.96577 D12 1.23978 0.00001 0.00000 0.00056 0.00056 1.24034 D13 -2.86225 -0.00000 0.00000 0.00043 0.00043 -2.86182 D14 1.17702 0.00000 0.00000 0.00041 0.00041 1.17743 D15 -0.90013 0.00000 0.00000 0.00049 0.00049 -0.89964 D16 1.33307 -0.00000 0.00000 0.00041 0.00041 1.33348 D17 -0.91085 0.00000 0.00000 0.00040 0.00040 -0.91045 D18 -2.98800 -0.00000 0.00000 0.00048 0.00048 -2.98752 D19 -0.38316 0.00000 0.00000 0.00002 0.00002 -0.38314 D20 1.69366 0.00001 0.00000 0.00004 0.00004 1.69370 D21 -2.52901 0.00001 0.00000 0.00002 0.00002 -2.52899 D22 -2.53601 0.00000 0.00000 0.00008 0.00008 -2.53593 D23 -0.45919 0.00000 0.00000 0.00010 0.00010 -0.45909 D24 1.60132 0.00000 0.00000 0.00008 0.00008 1.60141 D25 1.66244 -0.00000 0.00000 -0.00002 -0.00002 1.66243 D26 -2.54392 -0.00000 0.00000 0.00000 0.00000 -2.54392 D27 -0.48341 -0.00000 0.00000 -0.00001 -0.00001 -0.48342 D28 -0.05866 0.00000 0.00000 0.00031 0.00031 -0.05836 D29 2.10749 -0.00000 0.00000 0.00035 0.00035 2.10784 D30 -2.09875 -0.00000 0.00000 0.00029 0.00029 -2.09846 D31 -2.14085 0.00001 0.00000 0.00038 0.00038 -2.14047 D32 0.02531 0.00000 0.00000 0.00042 0.00042 0.02573 D33 2.10225 0.00000 0.00000 0.00036 0.00036 2.10261 D34 2.08412 0.00000 0.00000 0.00033 0.00033 2.08445 D35 -2.03291 -0.00000 0.00000 0.00038 0.00038 -2.03254 D36 0.04403 -0.00000 0.00000 0.00032 0.00032 0.04435 D37 0.47775 -0.00000 0.00000 -0.00049 -0.00049 0.47727 D38 2.70350 -0.00000 0.00000 -0.00049 -0.00049 2.70302 D39 -1.48442 -0.00000 0.00000 -0.00052 -0.00052 -1.48494 D40 -1.65286 -0.00000 0.00000 -0.00050 -0.00050 -1.65336 D41 0.57289 -0.00000 0.00000 -0.00050 -0.00050 0.57238 D42 2.66815 0.00000 0.00000 -0.00053 -0.00053 2.66761 D43 2.53269 -0.00000 0.00000 -0.00052 -0.00052 2.53217 D44 -1.52475 -0.00000 0.00000 -0.00052 -0.00052 -1.52527 D45 0.57051 -0.00000 0.00000 -0.00055 -0.00055 0.56996 D46 1.01229 0.00000 0.00000 0.00006 0.00006 1.01234 D47 3.10290 -0.00000 0.00000 0.00002 0.00002 3.10292 D48 -1.06671 -0.00000 0.00000 0.00004 0.00004 -1.06668 D49 3.07733 0.00000 0.00000 0.00014 0.00014 3.07747 D50 -1.11524 -0.00000 0.00000 0.00010 0.00010 -1.11514 D51 0.99833 -0.00000 0.00000 0.00012 0.00012 0.99845 D52 -1.09336 0.00000 0.00000 0.00016 0.00016 -1.09321 D53 0.99725 0.00000 0.00000 0.00012 0.00012 0.99737 D54 3.11083 0.00000 0.00000 0.00014 0.00014 3.11096 D55 1.01942 0.00000 0.00000 0.00013 0.00013 1.01956 D56 3.12672 0.00000 0.00000 0.00016 0.00016 3.12688 D57 -1.06949 0.00000 0.00000 0.00014 0.00014 -1.06936 D58 -1.10830 -0.00000 0.00000 0.00002 0.00002 -1.10828 D59 0.99900 -0.00000 0.00000 0.00004 0.00004 0.99904 D60 3.08597 -0.00000 0.00000 0.00002 0.00002 3.08599 D61 3.08794 -0.00000 0.00000 0.00003 0.00003 3.08798 D62 -1.08795 0.00000 0.00000 0.00006 0.00006 -1.08789 D63 0.99903 -0.00000 0.00000 0.00004 0.00004 0.99907 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001388 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-2.628555D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5355 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5392 -DE/DX = 0.0 ! ! R3 R(1,20) 1.0965 -DE/DX = 0.0 ! ! R4 R(1,21) 1.0999 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5486 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0956 -DE/DX = 0.0 ! ! R7 R(2,19) 1.0979 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5647 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0971 -DE/DX = 0.0 ! ! R10 R(3,17) 1.0956 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5636 -DE/DX = 0.0 ! ! R12 R(4,11) 1.5357 -DE/DX = 0.0 ! ! R13 R(4,15) 1.0976 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5299 -DE/DX = 0.0 ! ! R15 R(5,10) 1.1009 -DE/DX = 0.0 ! ! R16 R(6,7) 1.096 -DE/DX = 0.0 ! ! R17 R(6,8) 1.097 -DE/DX = 0.0 ! ! R18 R(6,9) 1.0967 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0967 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0957 -DE/DX = 0.0 ! ! R21 R(11,14) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.02 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.3569 -DE/DX = 0.0 ! ! A3 A(2,1,21) 110.447 -DE/DX = 0.0 ! ! A4 A(5,1,20) 112.8339 -DE/DX = 0.0 ! ! A5 A(5,1,21) 110.0189 -DE/DX = 0.0 ! ! A6 A(20,1,21) 107.1711 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.1803 -DE/DX = 0.0 ! ! A8 A(1,2,18) 113.4139 -DE/DX = 0.0 ! ! A9 A(1,2,19) 109.3085 -DE/DX = 0.0 ! ! A10 A(3,2,18) 112.6728 -DE/DX = 0.0 ! ! A11 A(3,2,19) 110.3091 -DE/DX = 0.0 ! ! A12 A(18,2,19) 106.9554 -DE/DX = 0.0 ! ! A13 A(2,3,4) 106.7622 -DE/DX = 0.0 ! ! A14 A(2,3,16) 110.1353 -DE/DX = 0.0 ! ! A15 A(2,3,17) 111.8205 -DE/DX = 0.0 ! ! A16 A(4,3,16) 109.6617 -DE/DX = 0.0 ! ! A17 A(4,3,17) 112.1023 -DE/DX = 0.0 ! ! A18 A(16,3,17) 106.3815 -DE/DX = 0.0 ! ! A19 A(3,4,5) 104.5765 -DE/DX = 0.0 ! ! A20 A(3,4,11) 111.3204 -DE/DX = 0.0 ! ! A21 A(3,4,15) 110.1542 -DE/DX = 0.0 ! ! A22 A(5,4,11) 114.4632 -DE/DX = 0.0 ! ! A23 A(5,4,15) 108.9161 -DE/DX = 0.0 ! ! A24 A(11,4,15) 107.3798 -DE/DX = 0.0 ! ! A25 A(1,5,4) 103.8877 -DE/DX = 0.0 ! ! A26 A(1,5,6) 114.9133 -DE/DX = 0.0 ! ! A27 A(1,5,10) 106.6287 -DE/DX = 0.0 ! ! A28 A(4,5,6) 116.6013 -DE/DX = 0.0 ! ! A29 A(4,5,10) 106.624 -DE/DX = 0.0 ! ! A30 A(6,5,10) 107.5129 -DE/DX = 0.0 ! ! A31 A(5,6,7) 111.8102 -DE/DX = 0.0 ! ! A32 A(5,6,8) 111.6314 -DE/DX = 0.0 ! ! A33 A(5,6,9) 110.5831 -DE/DX = 0.0 ! ! A34 A(7,6,8) 107.7078 -DE/DX = 0.0 ! ! A35 A(7,6,9) 107.4473 -DE/DX = 0.0 ! ! A36 A(8,6,9) 107.4523 -DE/DX = 0.0 ! ! A37 A(4,11,12) 110.2373 -DE/DX = 0.0 ! ! A38 A(4,11,13) 112.1213 -DE/DX = 0.0 ! ! A39 A(4,11,14) 111.6649 -DE/DX = 0.0 ! ! A40 A(12,11,13) 107.5471 -DE/DX = 0.0 ! ! A41 A(12,11,14) 107.2544 -DE/DX = 0.0 ! ! A42 A(13,11,14) 107.7987 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 39.1178 -DE/DX = 0.0 ! ! D2 D(5,1,2,18) 161.9836 -DE/DX = 0.0 ! ! D3 D(5,1,2,19) -78.7775 -DE/DX = 0.0 ! ! D4 D(20,1,2,3) 161.3744 -DE/DX = 0.0 ! ! D5 D(20,1,2,18) -75.7598 -DE/DX = 0.0 ! ! D6 D(20,1,2,19) 43.4791 -DE/DX = 0.0 ! ! D7 D(21,1,2,3) -78.3468 -DE/DX = 0.0 ! ! D8 D(21,1,2,18) 44.5189 -DE/DX = 0.0 ! ! D9 D(21,1,2,19) 163.7579 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) -41.387 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -169.9539 -DE/DX = 0.0 ! ! D12 D(2,1,5,10) 71.034 -DE/DX = 0.0 ! ! D13 D(20,1,5,4) -163.9946 -DE/DX = 0.0 ! ! D14 D(20,1,5,6) 67.4385 -DE/DX = 0.0 ! ! D15 D(20,1,5,10) -51.5735 -DE/DX = 0.0 ! ! D16 D(21,1,5,4) 76.3792 -DE/DX = 0.0 ! ! D17 D(21,1,5,6) -52.1876 -DE/DX = 0.0 ! ! D18 D(21,1,5,10) -171.1997 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -21.9533 -DE/DX = 0.0 ! ! D20 D(1,2,3,16) 97.0398 -DE/DX = 0.0 ! ! D21 D(1,2,3,17) -144.9016 -DE/DX = 0.0 ! ! D22 D(18,2,3,4) -145.3026 -DE/DX = 0.0 ! ! D23 D(18,2,3,16) -26.3094 -DE/DX = 0.0 ! ! D24 D(18,2,3,17) 91.7491 -DE/DX = 0.0 ! ! D25 D(19,2,3,4) 95.2511 -DE/DX = 0.0 ! ! D26 D(19,2,3,16) -145.7558 -DE/DX = 0.0 ! ! D27 D(19,2,3,17) -27.6972 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -3.3612 -DE/DX = 0.0 ! ! D29 D(2,3,4,11) 120.7505 -DE/DX = 0.0 ! ! D30 D(2,3,4,15) -120.2496 -DE/DX = 0.0 ! ! D31 D(16,3,4,5) -122.6618 -DE/DX = 0.0 ! ! D32 D(16,3,4,11) 1.4499 -DE/DX = 0.0 ! ! D33 D(16,3,4,15) 120.4499 -DE/DX = 0.0 ! ! D34 D(17,3,4,5) 119.4111 -DE/DX = 0.0 ! ! D35 D(17,3,4,11) -116.4772 -DE/DX = 0.0 ! ! D36 D(17,3,4,15) 2.5228 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) 27.3732 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 154.8993 -DE/DX = 0.0 ! ! D39 D(3,4,5,10) -85.0513 -DE/DX = 0.0 ! ! D40 D(11,4,5,1) -94.702 -DE/DX = 0.0 ! ! D41 D(11,4,5,6) 32.8241 -DE/DX = 0.0 ! ! D42 D(11,4,5,10) 152.8735 -DE/DX = 0.0 ! ! D43 D(15,4,5,1) 145.1122 -DE/DX = 0.0 ! ! D44 D(15,4,5,6) -87.3617 -DE/DX = 0.0 ! ! D45 D(15,4,5,10) 32.6878 -DE/DX = 0.0 ! ! D46 D(3,4,11,12) 57.9997 -DE/DX = 0.0 ! ! D47 D(3,4,11,13) 177.7829 -DE/DX = 0.0 ! ! D48 D(3,4,11,14) -61.1181 -DE/DX = 0.0 ! ! D49 D(5,4,11,12) 176.3181 -DE/DX = 0.0 ! ! D50 D(5,4,11,13) -63.8987 -DE/DX = 0.0 ! ! D51 D(5,4,11,14) 57.2002 -DE/DX = 0.0 ! ! D52 D(15,4,11,12) -62.645 -DE/DX = 0.0 ! ! D53 D(15,4,11,13) 57.1382 -DE/DX = 0.0 ! ! D54 D(15,4,11,14) 178.2372 -DE/DX = 0.0 ! ! D55 D(1,5,6,7) 58.4087 -DE/DX = 0.0 ! ! D56 D(1,5,6,8) 179.1478 -DE/DX = 0.0 ! ! D57 D(1,5,6,9) -61.2775 -DE/DX = 0.0 ! ! D58 D(4,5,6,7) -63.5008 -DE/DX = 0.0 ! ! D59 D(4,5,6,8) 57.2383 -DE/DX = 0.0 ! ! D60 D(4,5,6,9) 176.813 -DE/DX = 0.0 ! ! D61 D(10,5,6,7) 176.9262 -DE/DX = 0.0 ! ! D62 D(10,5,6,8) -62.3348 -DE/DX = 0.0 ! ! D63 D(10,5,6,9) 57.24 -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 0.455911D-01 0.115881D+00 0.386538D+00 x -0.190322D-01 -0.483749D-01 -0.161361D+00 y -0.385662D-01 -0.980254D-01 -0.326978D+00 z 0.151320D-01 0.384617D-01 0.128294D+00 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 0.710591D+02 0.105299D+02 0.117161D+02 aniso 0.105167D+02 0.155841D+01 0.173397D+01 xx 0.734695D+02 0.108871D+02 0.121135D+02 yx -0.145792D+01 -0.216041D+00 -0.240378D+00 yy 0.651385D+02 0.965252D+01 0.107399D+02 zx -0.631742D+00 -0.936145D-01 -0.104160D+00 zy 0.278374D+01 0.412508D+00 0.458977D+00 zz 0.745693D+02 0.110500D+02 0.122948D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.17020848 0.00509795 -0.40855767 6 1.18747813 2.46243361 0.75176161 6 4.09534830 2.19751503 0.55623914 6 4.67469299 -0.69275962 0.32520533 6 2.03663625 -2.00153443 0.56607598 6 1.76871540 -4.60879755 -0.65426329 1 2.01298018 -4.52533680 -2.70927458 1 3.16291518 -5.94904103 0.09253908 1 -0.11173766 -5.39699197 -0.28354662 1 1.66502925 -2.22167941 2.60122747 6 6.09298278 -1.29123673 -2.13488438 1 7.86150562 -0.21431774 -2.22295689 1 6.57633071 -3.29889676 -2.28763711 1 4.97684683 -0.77890602 -3.80623534 1 5.87704757 -1.30864455 1.89906239 1 4.79026429 3.18515174 -1.12899658 1 5.05704456 3.05778281 2.17529798 1 0.47700869 4.16861834 -0.18133754 1 0.60665391 2.57393712 2.74036205 1 -1.79290611 -0.40023500 0.11653533 1 0.24387161 0.09706700 -2.48374517 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.455911D-01 0.115881D+00 0.386538D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.455911D-01 0.115881D+00 0.386538D+00 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 0.710591D+02 0.105299D+02 0.117161D+02 aniso 0.105167D+02 0.155841D+01 0.173397D+01 xx 0.726728D+02 0.107690D+02 0.119821D+02 yx 0.240507D+00 0.356394D-01 0.396542D-01 yy 0.752930D+02 0.111573D+02 0.124141D+02 zx -0.210568D+01 -0.312030D+00 -0.347180D+00 zy 0.223886D+01 0.331765D+00 0.369138D+00 zz 0.652115D+02 0.966334D+01 0.107519D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C7H14\BESSELMAN\30-Sep-2019\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C7H14 (R,S)-1,2-dimethylpentane\\0,1\C,0.1678235193,0.160254012,-0. 0318757936\C,0.0346161815,0.0998671593,1.4966394666\C,1.4524208991,-0. 2854593155,1.9860790415\C,2.1754304425,-0.9710794068,0.7796840533\C,1. 0924969858,-1.0292663517,-0.3466326813\C,1.6046531929,-1.0838603556,-1 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IT IS A SIMPLE TASK TO MAKE THINGS COMPLEX, BUT A COMPLEX TASK TO MAKE THEM SIMPLE. Job cpu time: 0 days 0 hours 17 minutes 28.5 seconds. Elapsed time: 0 days 0 hours 17 minutes 29.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:19:09 2019.