Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262065/Gau-405916.inp" -scrdir="/scratch/webmo-1704971/262065/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 405919. 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 19-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=e thanol) freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=4,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ C6H14OCl(-1) ------------ Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 2 B5 1 A4 3 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 7 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 O 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 H 15 B15 14 A14 1 D13 0 C 15 B16 14 A15 16 D14 0 H 17 B17 15 A16 14 D15 0 H 17 B18 15 A17 14 D16 0 H 17 B19 15 A18 14 D17 0 H 15 B20 14 A19 16 D18 0 Cl 1 B21 2 A20 3 D19 0 Variables: B1 1.5095 B2 1.44187 B3 1.09335 B4 1.09599 B5 1.08938 B6 1.52841 B7 1.09403 B8 1.09712 B9 1.0959 B10 1.10234 B11 1.09713 B12 2.73176 B13 3.43149 B14 1.37668 B15 1.11714 B16 1.54195 B17 1.09812 B18 1.10007 B19 1.09803 B20 1.11874 B21 2.97523 A1 117.20736 A2 114.47849 A3 113.78324 A4 113.80169 A5 116.30878 A6 111.18599 A7 111.05967 A8 110.61264 A9 103.0635 A10 109.49507 A11 50.38115 A12 71.54706 A13 118.79841 A14 112.13355 A15 113.11334 A16 110.31709 A17 112.37026 A18 110.15898 A19 112.91045 A20 46.47442 D1 178.5996 D2 -52.46535 D3 138.51353 D4 -173.30743 D5 -65.35468 D6 54.8764 D7 174.31805 D8 -52.51454 D9 59.97494 D10 -30.163 D11 -41.48562 D12 112.26625 D13 82.32156 D14 121.22362 D15 60.84906 D16 -178.34677 D17 -57.61845 D18 -117.24481 D19 122.53429 Add virtual bond connecting atoms O14 and H13 Dist= 2.69D+00. Add virtual bond connecting atoms Cl22 and C2 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5095 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5284 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.1023 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0971 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4419 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0894 calculate D2E/DX2 analytically ! ! R7 R(2,22) 2.2237 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0934 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.096 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.2603 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.094 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0971 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.4216 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.3767 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1171 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.542 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1187 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0981 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1001 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.098 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 116.3088 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 103.0635 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.4951 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 110.295 calculate D2E/DX2 analytically ! ! A5 A(7,1,12) 110.9349 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 106.0109 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.2074 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 113.8017 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 104.0404 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 115.1536 calculate D2E/DX2 analytically ! ! A11 A(3,2,22) 110.6763 calculate D2E/DX2 analytically ! ! A12 A(6,2,22) 92.3046 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.4785 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 113.7832 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 102.9523 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 110.8721 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 109.8594 calculate D2E/DX2 analytically ! ! A18 A(5,3,13) 103.9969 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 111.186 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 111.0597 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 110.6126 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.9531 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 108.2668 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 107.628 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 108.0865 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 112.1335 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 113.1133 calculate D2E/DX2 analytically ! ! A28 A(14,15,21) 112.9105 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 107.0817 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 104.1188 calculate D2E/DX2 analytically ! ! A31 A(17,15,21) 106.8717 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 110.3171 calculate D2E/DX2 analytically ! ! A33 A(15,17,19) 112.3703 calculate D2E/DX2 analytically ! ! A34 A(15,17,20) 110.159 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 108.1772 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 107.4553 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.2043 calculate D2E/DX2 analytically ! ! A38 L(3,13,14,7,-1) 175.2508 calculate D2E/DX2 analytically ! ! A39 L(3,13,14,7,-2) 186.7063 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -173.3074 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -34.7939 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,22) 64.1583 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) -52.5145 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,6) 85.999 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,22) -175.0488 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) 59.9749 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,6) -161.5115 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,22) -62.5594 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -65.3547 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 54.8764 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) 174.318 calculate D2E/DX2 analytically ! ! D13 D(11,1,7,8) 177.7937 calculate D2E/DX2 analytically ! ! D14 D(11,1,7,9) -61.9752 calculate D2E/DX2 analytically ! ! D15 D(11,1,7,10) 57.4664 calculate D2E/DX2 analytically ! ! D16 D(12,1,7,8) 60.6427 calculate D2E/DX2 analytically ! ! D17 D(12,1,7,9) -179.1263 calculate D2E/DX2 analytically ! ! D18 D(12,1,7,10) -59.6846 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 178.5996 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -52.4654 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) 59.409 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,4) 40.6356 calculate D2E/DX2 analytically ! ! D23 D(6,2,3,5) 169.5707 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,13) -78.5549 calculate D2E/DX2 analytically ! ! D25 D(22,2,3,4) -62.3496 calculate D2E/DX2 analytically ! ! D26 D(22,2,3,5) 66.5855 calculate D2E/DX2 analytically ! ! D27 D(22,2,3,13) 178.4599 calculate D2E/DX2 analytically ! ! D28 D(2,3,14,15) -140.166 calculate D2E/DX2 analytically ! ! D29 D(4,3,14,15) 96.2355 calculate D2E/DX2 analytically ! ! D30 D(5,3,14,15) -22.8029 calculate D2E/DX2 analytically ! ! D31 D(13,14,15,16) 135.4691 calculate D2E/DX2 analytically ! ! D32 D(13,14,15,17) -103.3073 calculate D2E/DX2 analytically ! ! D33 D(13,14,15,21) 18.2242 calculate D2E/DX2 analytically ! ! D34 D(14,15,17,18) 60.8491 calculate D2E/DX2 analytically ! ! D35 D(14,15,17,19) -178.3468 calculate D2E/DX2 analytically ! ! D36 D(14,15,17,20) -57.6185 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,18) -175.1153 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -54.3111 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,20) 66.4172 calculate D2E/DX2 analytically ! ! D40 D(21,15,17,18) -64.0233 calculate D2E/DX2 analytically ! ! D41 D(21,15,17,19) 56.7808 calculate D2E/DX2 analytically ! ! D42 D(21,15,17,20) 177.5091 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 112 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509497 3 6 0 1.282336 0.000000 2.168737 4 1 0 1.230418 0.024319 3.260585 5 1 0 1.954789 -0.795300 1.827405 6 1 0 -0.746657 0.660272 1.949139 7 6 0 -1.360758 0.159673 -0.677404 8 1 0 -2.008065 -0.697893 -0.471325 9 1 0 -1.873456 1.062990 -0.324092 10 1 0 -1.243111 0.248120 -1.763375 11 1 0 0.653478 0.852076 -0.249162 12 1 0 0.517508 -0.895446 -0.366141 13 1 0 1.819362 1.057322 1.741981 14 8 0 2.438431 2.156251 1.086153 15 6 0 3.757658 1.832468 0.862450 16 1 0 4.089337 2.106551 -0.168503 17 6 0 4.724962 2.519715 1.847148 18 1 0 4.499766 2.215267 2.877905 19 1 0 5.777294 2.275633 1.639365 20 1 0 4.608598 3.610209 1.792926 21 1 0 3.953567 0.733017 0.928897 22 17 0 -1.160172 -1.818703 2.048974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509497 0.000000 3 C 2.519485 1.441868 0.000000 4 H 3.485102 2.140287 1.093352 0.000000 5 H 2.791614 2.134190 1.095994 1.802913 0.000000 6 H 2.189201 1.089376 2.144993 2.456247 3.071045 7 C 1.528409 2.580639 3.887411 4.715959 4.263672 8 H 2.177505 2.905690 4.275947 4.993647 4.582342 9 H 2.178261 2.828751 4.159707 4.854151 4.768400 10 H 2.171723 3.509783 4.679845 5.604338 4.920263 11 H 1.102338 2.060570 2.639646 3.651899 2.952862 12 H 1.097131 2.141882 2.795065 3.808852 2.624395 13 H 2.731759 2.117087 1.260336 1.928758 1.859529 14 O 3.431485 3.282466 2.675436 3.276062 3.081398 15 C 4.268694 4.230437 3.345376 3.925226 3.329661 16 H 4.603110 4.896521 4.216574 4.926231 4.118335 17 C 5.664467 5.365467 4.278324 4.520691 4.320136 18 H 5.782529 5.198831 3.970161 3.954154 4.079703 19 H 6.422083 6.210676 5.065905 5.326430 4.906887 20 H 6.122693 5.861153 4.923298 5.140500 5.143190 21 H 4.126846 4.062647 3.034796 3.654389 2.671738 22 Cl 2.975227 2.223671 3.047601 3.252637 3.286248 6 7 8 9 10 6 H 0.000000 7 C 2.743437 0.000000 8 H 3.048673 1.094027 0.000000 9 H 2.568937 1.097118 1.772147 0.000000 10 H 3.768169 1.095900 1.774680 1.769995 0.000000 11 H 2.613368 2.172547 3.087972 2.536827 2.500930 12 H 3.062498 2.176705 2.535471 3.090946 2.521862 13 H 2.604807 4.095408 4.756964 4.231500 4.724518 14 O 3.623187 4.640075 5.508466 4.666517 5.031354 15 C 4.779517 5.600676 6.436244 5.805981 5.866243 16 H 5.473843 5.809720 6.718252 6.055421 5.867911 17 C 5.779839 6.998510 7.814216 7.097566 7.335797 18 H 5.550276 7.156216 7.877544 7.224851 7.641452 19 H 6.728097 7.797211 8.597016 7.991223 8.060741 20 H 6.115986 7.324066 8.213818 7.279224 7.628461 21 H 4.810227 5.581306 6.288814 5.969343 5.872726 22 Cl 2.515209 3.374514 2.885662 3.800575 4.337354 11 12 13 14 15 11 H 0.000000 12 H 1.756703 0.000000 13 H 2.316477 3.154728 0.000000 14 O 2.582634 3.887410 1.421619 0.000000 15 C 3.439882 4.410161 2.265263 1.376676 0.000000 16 H 3.658598 4.670011 3.147001 2.074156 1.117138 17 C 4.873656 5.853600 3.254560 2.437097 1.541951 18 H 5.141087 6.004894 3.133005 2.731841 2.181586 19 H 5.643274 6.460893 4.142467 3.386488 2.208828 20 H 5.236449 6.457516 3.781490 2.706131 2.179507 21 H 3.506079 4.016904 2.306753 2.084697 1.118744 22 Cl 3.962804 3.082174 4.152516 5.447681 6.238905 16 17 18 19 20 16 H 0.000000 17 C 2.153502 0.000000 18 H 3.075853 1.098118 0.000000 19 H 2.479148 1.100069 1.780367 0.000000 20 H 2.525435 1.098025 1.770562 1.780597 0.000000 21 H 1.763325 2.151865 2.508791 2.492069 3.074711 22 Cl 6.919694 7.314192 6.999638 8.065966 7.925740 21 22 21 H 0.000000 22 Cl 5.823759 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053874 1.139183 0.352360 2 6 0 0.996863 -0.180061 -0.379027 3 6 0 -0.102702 -1.059344 -0.067898 4 1 0 -0.113665 -1.990979 -0.640048 5 1 0 -0.220497 -1.257701 1.003541 6 1 0 1.246625 -0.107419 -1.436894 7 6 0 2.132940 2.120681 -0.104053 8 1 0 3.134390 1.729446 0.098254 9 1 0 2.057608 2.316670 -1.180892 10 1 0 2.027221 3.079525 0.415983 11 1 0 0.051868 1.564281 0.177934 12 1 0 1.121375 0.956611 1.432086 13 1 0 -1.112119 -0.364355 -0.362032 14 8 0 -2.204286 0.529108 -0.534936 15 6 0 -3.125192 0.275276 0.456396 16 1 0 -3.513397 1.214268 0.920710 17 6 0 -4.347089 -0.522150 -0.042296 18 1 0 -4.031588 -1.499036 -0.432188 19 1 0 -5.088304 -0.692961 0.752422 20 1 0 -4.841055 0.015800 -0.862215 21 1 0 -2.693476 -0.295965 1.315985 22 17 0 2.938656 -1.149562 0.104938 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6494793 0.5413104 0.4680023 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 435.9460717878 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.64D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9124608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1465 919. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1355 322. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.02468 SCF Done: E(RB3LYP) = -772.716371942 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 308 NBasis= 308 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 308 NOA= 38 NOB= 38 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.69751459D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1150692428. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.49D-14 1.45D-09 XBig12= 1.67D-01 2.35D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.49D-14 1.45D-09 XBig12= 1.15D-02 1.58D-02. 63 vectors produced by pass 2 Test12= 1.49D-14 1.45D-09 XBig12= 2.81D-04 3.03D-03. 63 vectors produced by pass 3 Test12= 1.49D-14 1.45D-09 XBig12= 7.10D-07 1.04D-04. 63 vectors produced by pass 4 Test12= 1.49D-14 1.45D-09 XBig12= 1.66D-09 3.91D-06. 49 vectors produced by pass 5 Test12= 1.49D-14 1.45D-09 XBig12= 2.47D-12 1.64D-07. 10 vectors produced by pass 6 Test12= 1.49D-14 1.45D-09 XBig12= 3.53D-15 9.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 374 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.48057 -19.02280 -10.22203 -10.17621 -10.16552 Alpha occ. eigenvalues -- -10.15292 -10.13613 -10.13066 -9.39451 -7.15576 Alpha occ. eigenvalues -- -7.15116 -7.15103 -0.91341 -0.80855 -0.73938 Alpha occ. eigenvalues -- -0.71890 -0.70075 -0.62399 -0.56412 -0.55950 Alpha occ. eigenvalues -- -0.45591 -0.44140 -0.43318 -0.42534 -0.41153 Alpha occ. eigenvalues -- -0.38436 -0.36959 -0.36000 -0.34902 -0.34791 Alpha occ. eigenvalues -- -0.33518 -0.33380 -0.31817 -0.28426 -0.27010 Alpha occ. eigenvalues -- -0.26897 -0.19973 -0.18574 Alpha virt. eigenvalues -- -0.03117 0.01364 0.02134 0.02863 0.03203 Alpha virt. eigenvalues -- 0.04102 0.04900 0.05146 0.06413 0.06753 Alpha virt. eigenvalues -- 0.07244 0.07878 0.08081 0.09084 0.09509 Alpha virt. eigenvalues -- 0.09846 0.10430 0.10988 0.11171 0.11475 Alpha virt. eigenvalues -- 0.12574 0.13312 0.14511 0.15350 0.15884 Alpha virt. eigenvalues -- 0.16737 0.17577 0.17971 0.18676 0.19260 Alpha virt. eigenvalues -- 0.19401 0.21615 0.21768 0.22295 0.23059 Alpha virt. eigenvalues -- 0.23460 0.24142 0.24305 0.25179 0.25818 Alpha virt. eigenvalues -- 0.26381 0.26627 0.27559 0.28847 0.29813 Alpha virt. eigenvalues -- 0.30341 0.30977 0.32883 0.33435 0.34468 Alpha virt. eigenvalues -- 0.34618 0.39108 0.40141 0.40999 0.41708 Alpha virt. eigenvalues -- 0.42531 0.43745 0.45249 0.47106 0.47598 Alpha virt. eigenvalues -- 0.47935 0.48254 0.49586 0.50430 0.50909 Alpha virt. eigenvalues -- 0.52280 0.52481 0.53459 0.53947 0.55441 Alpha virt. eigenvalues -- 0.56157 0.56852 0.58126 0.59029 0.60833 Alpha virt. eigenvalues -- 0.61809 0.62567 0.63039 0.63546 0.64089 Alpha virt. eigenvalues -- 0.65604 0.66509 0.67231 0.68016 0.68822 Alpha virt. eigenvalues -- 0.70081 0.71624 0.72182 0.72650 0.73166 Alpha virt. eigenvalues -- 0.74897 0.75773 0.76659 0.77889 0.79700 Alpha virt. eigenvalues -- 0.82381 0.84874 0.88831 0.89601 0.92449 Alpha virt. eigenvalues -- 0.92812 0.94495 0.96243 0.98297 0.99342 Alpha virt. eigenvalues -- 1.01292 1.03267 1.04584 1.05927 1.07595 Alpha virt. eigenvalues -- 1.09377 1.11740 1.14705 1.16898 1.17615 Alpha virt. eigenvalues -- 1.20073 1.21115 1.21588 1.22752 1.25638 Alpha virt. eigenvalues -- 1.27199 1.28044 1.29394 1.30127 1.31992 Alpha virt. eigenvalues -- 1.36432 1.36585 1.38722 1.41826 1.42926 Alpha virt. eigenvalues -- 1.44269 1.47158 1.47900 1.48211 1.52128 Alpha virt. eigenvalues -- 1.58679 1.66383 1.68259 1.71919 1.73204 Alpha virt. eigenvalues -- 1.74937 1.75637 1.76888 1.78533 1.80244 Alpha virt. eigenvalues -- 1.83140 1.86440 1.89831 1.92029 1.93813 Alpha virt. eigenvalues -- 1.97558 1.99635 2.01967 2.04888 2.06483 Alpha virt. eigenvalues -- 2.15949 2.17291 2.18705 2.20039 2.21608 Alpha virt. eigenvalues -- 2.22505 2.26164 2.28146 2.29810 2.31171 Alpha virt. eigenvalues -- 2.31900 2.33590 2.33943 2.34850 2.35278 Alpha virt. eigenvalues -- 2.37521 2.38252 2.39111 2.39738 2.42494 Alpha virt. eigenvalues -- 2.43470 2.44673 2.46078 2.48109 2.49058 Alpha virt. eigenvalues -- 2.49606 2.52610 2.53450 2.53592 2.55512 Alpha virt. eigenvalues -- 2.58664 2.65201 2.66555 2.67300 2.69010 Alpha virt. eigenvalues -- 2.70670 2.72445 2.75500 2.77711 2.79679 Alpha virt. eigenvalues -- 2.80302 2.81448 2.82669 2.84461 2.90545 Alpha virt. eigenvalues -- 2.92835 2.99714 3.03142 3.09438 3.19374 Alpha virt. eigenvalues -- 3.21431 3.23373 3.25128 3.26701 3.27759 Alpha virt. eigenvalues -- 3.28524 3.29811 3.31263 3.32543 3.34371 Alpha virt. eigenvalues -- 3.37561 3.41338 3.43373 3.43734 3.46537 Alpha virt. eigenvalues -- 3.50116 3.50495 3.50873 3.53347 3.55056 Alpha virt. eigenvalues -- 3.55697 3.56982 3.58575 3.59169 3.61102 Alpha virt. eigenvalues -- 3.62091 3.63808 3.64789 3.70343 3.76947 Alpha virt. eigenvalues -- 3.86043 3.96202 4.01711 4.14286 4.19299 Alpha virt. eigenvalues -- 4.22073 4.23370 4.24069 4.24204 4.25716 Alpha virt. eigenvalues -- 4.26758 4.38529 4.43231 4.55895 4.68794 Alpha virt. eigenvalues -- 5.18297 5.31012 5.75494 6.94730 7.10701 Alpha virt. eigenvalues -- 7.15509 7.19694 7.47321 9.80803 23.81807 Alpha virt. eigenvalues -- 23.91672 23.93180 23.98396 24.04232 24.07877 Alpha virt. eigenvalues -- 25.93538 26.05340 26.60005 50.04224 215.80155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.620032 -0.409681 0.370832 0.010589 -0.009712 -0.048025 2 C -0.409681 6.507224 -0.708749 0.026287 -0.057138 0.423356 3 C 0.370832 -0.708749 6.317399 0.331311 0.427185 -0.030802 4 H 0.010589 0.026287 0.331311 0.584599 -0.036352 -0.009746 5 H -0.009712 -0.057138 0.427185 -0.036352 0.569086 0.007669 6 H -0.048025 0.423356 -0.030802 -0.009746 0.007669 0.566562 7 C -0.080576 0.218979 -0.202071 0.001257 0.004068 -0.000322 8 H -0.034800 -0.036206 0.002904 -0.000007 0.000057 0.000792 9 H -0.045928 -0.009863 0.000526 -0.000011 -0.000006 0.003700 10 H -0.039041 0.022824 -0.000092 0.000014 -0.000022 -0.000446 11 H 0.432052 -0.065749 -0.016211 0.000395 0.001598 -0.000404 12 H 0.414126 -0.034206 -0.012490 -0.000340 0.002051 0.006407 13 H -0.017980 -0.063791 0.368862 -0.009945 -0.012927 -0.002650 14 O -0.016429 0.024576 -0.145785 -0.000726 -0.006977 -0.000742 15 C -0.010328 0.012313 0.025929 0.001966 -0.003857 0.000320 16 H 0.003469 -0.007510 0.007949 -0.000125 -0.000098 0.000005 17 C 0.004460 -0.006905 -0.018946 0.000557 0.000781 -0.000131 18 H 0.000854 -0.002723 0.004226 -0.000063 -0.000117 0.000001 19 H -0.000130 -0.000325 0.001337 -0.000018 0.000012 0.000000 20 H -0.000255 0.001495 -0.002472 0.000028 0.000008 -0.000001 21 H -0.003104 0.003726 0.001915 0.000113 0.003322 0.000013 22 Cl 0.019908 -0.436006 0.199064 -0.009975 -0.007018 -0.044338 7 8 9 10 11 12 1 C -0.080576 -0.034800 -0.045928 -0.039041 0.432052 0.414126 2 C 0.218979 -0.036206 -0.009863 0.022824 -0.065749 -0.034206 3 C -0.202071 0.002904 0.000526 -0.000092 -0.016211 -0.012490 4 H 0.001257 -0.000007 -0.000011 0.000014 0.000395 -0.000340 5 H 0.004068 0.000057 -0.000006 -0.000022 0.001598 0.002051 6 H -0.000322 0.000792 0.003700 -0.000446 -0.000404 0.006407 7 C 5.381155 0.436191 0.421269 0.395476 -0.025014 -0.028866 8 H 0.436191 0.557099 -0.033461 -0.028649 0.006714 -0.006206 9 H 0.421269 -0.033461 0.571416 -0.028943 -0.005925 0.007310 10 H 0.395476 -0.028649 -0.028943 0.570640 -0.005266 -0.005090 11 H -0.025014 0.006714 -0.005925 -0.005266 0.534995 -0.033466 12 H -0.028866 -0.006206 0.007310 -0.005090 -0.033466 0.578917 13 H -0.002878 -0.000036 0.000060 0.000020 -0.006124 0.000687 14 O 0.003696 -0.000104 -0.000023 -0.000006 0.011955 -0.001894 15 C 0.001547 -0.000062 0.000275 0.000045 -0.004197 0.001823 16 H -0.001052 0.000000 -0.000004 -0.000001 -0.000135 -0.000120 17 C -0.000613 -0.000000 0.000003 -0.000009 0.001141 -0.000640 18 H -0.000026 -0.000000 -0.000000 0.000000 0.000000 -0.000003 19 H -0.000014 0.000000 -0.000000 0.000000 -0.000004 0.000000 20 H 0.000033 -0.000000 -0.000000 0.000000 0.000003 0.000001 21 H 0.000556 0.000001 0.000001 0.000001 0.000062 0.000357 22 Cl 0.074224 -0.002066 0.000551 -0.001544 0.010358 -0.001418 13 14 15 16 17 18 1 C -0.017980 -0.016429 -0.010328 0.003469 0.004460 0.000854 2 C -0.063791 0.024576 0.012313 -0.007510 -0.006905 -0.002723 3 C 0.368862 -0.145785 0.025929 0.007949 -0.018946 0.004226 4 H -0.009945 -0.000726 0.001966 -0.000125 0.000557 -0.000063 5 H -0.012927 -0.006977 -0.003857 -0.000098 0.000781 -0.000117 6 H -0.002650 -0.000742 0.000320 0.000005 -0.000131 0.000001 7 C -0.002878 0.003696 0.001547 -0.001052 -0.000613 -0.000026 8 H -0.000036 -0.000104 -0.000062 0.000000 -0.000000 -0.000000 9 H 0.000060 -0.000023 0.000275 -0.000004 0.000003 -0.000000 10 H 0.000020 -0.000006 0.000045 -0.000001 -0.000009 0.000000 11 H -0.006124 0.011955 -0.004197 -0.000135 0.001141 0.000000 12 H 0.000687 -0.001894 0.001823 -0.000120 -0.000640 -0.000003 13 H 0.300039 0.035666 0.003018 0.000251 -0.002576 0.000983 14 O 0.035666 8.992343 0.084593 -0.051499 -0.046437 0.004631 15 C 0.003018 0.084593 5.006946 0.355594 0.125732 -0.089225 16 H 0.000251 -0.051499 0.355594 0.753093 -0.027002 0.011116 17 C -0.002576 -0.046437 0.125732 -0.027002 5.218500 0.450908 18 H 0.000983 0.004631 -0.089225 0.011116 0.450908 0.602873 19 H -0.000187 0.009178 -0.022607 -0.002064 0.387256 -0.033562 20 H -0.000082 -0.006440 -0.033437 -0.012470 0.415727 -0.038394 21 H -0.000341 -0.102674 0.496112 -0.076203 -0.088212 -0.012583 22 Cl 0.010779 -0.012713 0.005899 -0.000268 -0.001498 -0.000050 19 20 21 22 1 C -0.000130 -0.000255 -0.003104 0.019908 2 C -0.000325 0.001495 0.003726 -0.436006 3 C 0.001337 -0.002472 0.001915 0.199064 4 H -0.000018 0.000028 0.000113 -0.009975 5 H 0.000012 0.000008 0.003322 -0.007018 6 H 0.000000 -0.000001 0.000013 -0.044338 7 C -0.000014 0.000033 0.000556 0.074224 8 H 0.000000 -0.000000 0.000001 -0.002066 9 H -0.000000 -0.000000 0.000001 0.000551 10 H 0.000000 0.000000 0.000001 -0.001544 11 H -0.000004 0.000003 0.000062 0.010358 12 H 0.000000 0.000001 0.000357 -0.001418 13 H -0.000187 -0.000082 -0.000341 0.010779 14 O 0.009178 -0.006440 -0.102674 -0.012713 15 C -0.022607 -0.033437 0.496112 0.005899 16 H -0.002064 -0.012470 -0.076203 -0.000268 17 C 0.387256 0.415727 -0.088212 -0.001498 18 H -0.033562 -0.038394 -0.012583 -0.000050 19 H 0.600028 -0.033627 -0.001020 0.000007 20 H -0.033627 0.597763 0.009599 0.000007 21 H -0.001020 0.009599 0.724472 0.001426 22 Cl 0.000007 0.000007 0.001426 17.767608 Mulliken charges: 1 1 C -0.160331 2 C 0.598073 3 C -0.921821 4 H 0.110193 5 H 0.118386 6 H 0.128783 7 C -0.597017 8 H 0.137839 9 H 0.119052 10 H 0.120090 11 H 0.163223 12 H 0.113060 13 H 0.399150 14 O -0.774186 15 C 0.041600 16 H 0.047073 17 C -0.412095 18 H 0.101153 19 H 0.095740 20 H 0.102514 21 H 0.042459 22 Cl -0.572938 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.115952 2 C 0.726856 3 C -0.294092 7 C -0.220036 14 O -0.774186 15 C 0.131133 17 C -0.112688 22 Cl -0.572938 APT charges: 1 1 C -0.317614 2 C -0.099863 3 C -1.103954 4 H 0.394891 5 H 0.271015 6 H 0.400705 7 C -1.397657 8 H 0.442994 9 H 0.314205 10 H 0.495242 11 H 0.209448 12 H 0.289718 13 H 0.302787 14 O -0.601403 15 C -0.566409 16 H 0.368577 17 C -1.301028 18 H 0.150128 19 H 0.640085 20 H 0.479397 21 H 0.103534 22 Cl -0.474798 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.181552 2 C 0.300842 3 C -0.135261 7 C -0.145215 14 O -0.601403 15 C -0.094298 17 C -0.031418 22 Cl -0.474798 Electronic spatial extent (au): = 2401.2155 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2681 Y= 2.0482 Z= 1.3533 Tot= 2.4695 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.9886 YY= -70.4595 ZZ= -65.7466 XY= 13.9339 XZ= -6.3139 YZ= 2.0211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.5904 YY= 10.9387 ZZ= 15.6516 XY= 13.9339 XZ= -6.3139 YZ= 2.0211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.5192 YYY= 7.8870 ZZZ= -0.9778 XYY= -7.3572 XXY= 25.8464 XXZ= 8.5255 XZZ= 8.3170 YZZ= 0.2977 YYZ= 0.3881 XYZ= -0.7650 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3148.7100 YYYY= -598.4347 ZZZZ= -162.6604 XXXY= 76.9260 XXXZ= -29.8167 YYYX= 19.6482 YYYZ= 7.8195 ZZZX= -5.0948 ZZZY= -0.1820 XXYY= -606.8892 XXZZ= -499.1011 YYZZ= -126.2826 XXYZ= 4.4218 YYXZ= -0.5133 ZZXY= 6.0875 N-N= 4.359460717878D+02 E-N=-2.705781070926D+03 KE= 7.700306609674D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 241.436 -24.765 149.353 4.562 -3.117 140.844 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000239656 -0.001347656 0.001035739 2 6 0.001150271 0.002861609 -0.001316942 3 6 -0.000257657 -0.001631760 0.000953668 4 1 0.000032721 0.000377288 -0.002332018 5 1 -0.001304360 0.001648409 0.000550539 6 1 0.001027118 -0.002167875 -0.000589138 7 6 -0.000689578 0.000260390 -0.000027112 8 1 0.001154074 0.001666725 -0.000588888 9 1 0.001111101 -0.001810534 -0.000709312 10 1 -0.000149370 -0.000269203 0.002262485 11 1 -0.002128179 -0.002039218 -0.000291405 12 1 -0.000964906 0.001741245 0.000774415 13 1 -0.003509298 -0.003373053 -0.000664570 14 8 -0.001897419 0.000166431 0.001146209 15 6 0.011305394 0.000514621 -0.002309403 16 1 -0.002234822 -0.000596633 0.003261804 17 6 0.000063963 0.000823254 0.001220685 18 1 0.000527836 0.000377238 -0.002091005 19 1 -0.002291422 -0.000004582 -0.000121638 20 1 0.000547953 -0.002073764 -0.000249253 21 1 -0.003003931 0.003087320 0.000397397 22 17 0.001270855 0.001789747 -0.000312259 ------------------------------------------------------------------- Cartesian Forces: Max 0.011305394 RMS 0.002066323 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006215215 RMS 0.001616878 Search for a saddle point. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03840 -0.00105 0.00183 0.00191 0.00288 Eigenvalues --- 0.00343 0.00597 0.01289 0.02683 0.03102 Eigenvalues --- 0.03311 0.03715 0.03822 0.04284 0.04399 Eigenvalues --- 0.04466 0.04487 0.04747 0.05028 0.05156 Eigenvalues --- 0.05923 0.06149 0.07446 0.07552 0.08040 Eigenvalues --- 0.08739 0.10099 0.10320 0.11021 0.11582 Eigenvalues --- 0.11880 0.11985 0.12389 0.12444 0.12782 Eigenvalues --- 0.14259 0.15710 0.15786 0.18835 0.19041 Eigenvalues --- 0.21156 0.23087 0.25302 0.26506 0.27053 Eigenvalues --- 0.27800 0.29900 0.31453 0.31867 0.31911 Eigenvalues --- 0.32258 0.32611 0.32670 0.32862 0.32908 Eigenvalues --- 0.33251 0.33674 0.34166 0.37003 0.39625 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.67956 -0.52923 -0.37863 0.13074 -0.11946 D22 D26 A9 D2 D8 1 0.09670 -0.07635 0.07332 -0.07145 -0.07075 RFO step: Lambda0=6.793376830D-05 Lambda=-2.25796949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18327668 RMS(Int)= 0.04089236 Iteration 2 RMS(Cart)= 0.12553612 RMS(Int)= 0.00899931 Iteration 3 RMS(Cart)= 0.02469353 RMS(Int)= 0.00026700 Iteration 4 RMS(Cart)= 0.00046196 RMS(Int)= 0.00016112 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00016112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85254 -0.00246 0.00000 -0.00969 -0.00969 2.84284 R2 2.88827 -0.00172 0.00000 -0.00357 -0.00357 2.88470 R3 2.08312 -0.00277 0.00000 -0.00757 -0.00757 2.07555 R4 2.07328 -0.00214 0.00000 -0.00714 -0.00714 2.06614 R5 2.72474 -0.00193 0.00000 -0.01553 -0.01553 2.70921 R6 2.05862 -0.00226 0.00000 -0.00703 -0.00703 2.05159 R7 4.20213 -0.00220 0.00000 0.02364 0.02364 4.22577 R8 2.06614 -0.00232 0.00000 -0.00706 -0.00706 2.05907 R9 2.07113 -0.00216 0.00000 -0.00739 -0.00739 2.06374 R10 2.38169 -0.00128 0.00000 -0.00783 -0.00784 2.37385 R11 2.06741 -0.00210 0.00000 -0.00694 -0.00694 2.06047 R12 2.07325 -0.00223 0.00000 -0.00681 -0.00681 2.06644 R13 2.07095 -0.00229 0.00000 -0.00693 -0.00693 2.06402 R14 2.68647 0.00253 0.00000 -0.00731 -0.00731 2.67916 R15 2.60154 0.00419 0.00000 0.02215 0.02215 2.62369 R16 2.11108 -0.00382 0.00000 -0.01654 -0.01654 2.09454 R17 2.91387 -0.00191 0.00000 -0.01192 -0.01192 2.90194 R18 2.11412 -0.00354 0.00000 -0.01469 -0.01469 2.09943 R19 2.07514 -0.00218 0.00000 -0.00924 -0.00924 2.06591 R20 2.07883 -0.00217 0.00000 -0.00637 -0.00637 2.07246 R21 2.07497 -0.00210 0.00000 -0.00693 -0.00693 2.06803 A1 2.02997 -0.00055 0.00000 -0.00232 -0.00231 2.02766 A2 1.79880 0.00096 0.00000 0.01785 0.01785 1.81664 A3 1.91105 -0.00000 0.00000 0.00091 0.00091 1.91196 A4 1.92501 -0.00057 0.00000 -0.01591 -0.01591 1.90910 A5 1.93618 0.00028 0.00000 0.00263 0.00262 1.93880 A6 1.85024 -0.00006 0.00000 -0.00264 -0.00270 1.84754 A7 2.04565 0.00356 0.00000 0.02227 0.02199 2.06764 A8 1.98621 -0.00089 0.00000 0.00515 0.00471 1.99092 A9 1.81585 -0.00141 0.00000 -0.01195 -0.01174 1.80411 A10 2.00981 -0.00110 0.00000 0.00413 0.00365 2.01346 A11 1.93167 -0.00158 0.00000 -0.01939 -0.01923 1.91243 A12 1.61102 0.00035 0.00000 -0.01484 -0.01484 1.59618 A13 1.99803 -0.00117 0.00000 -0.00492 -0.00485 1.99318 A14 1.98589 -0.00063 0.00000 0.00978 0.00914 1.99503 A15 1.79686 0.00387 0.00000 0.00627 0.00606 1.80292 A16 1.93508 0.00077 0.00000 0.00828 0.00858 1.94366 A17 1.91741 -0.00215 0.00000 -0.03350 -0.03348 1.88393 A18 1.81509 -0.00056 0.00000 0.01271 0.01271 1.82780 A19 1.94056 0.00031 0.00000 0.00181 0.00181 1.94237 A20 1.93836 -0.00010 0.00000 -0.00172 -0.00172 1.93664 A21 1.93055 -0.00019 0.00000 -0.00184 -0.00184 1.92871 A22 1.88414 -0.00003 0.00000 0.00145 0.00145 1.88559 A23 1.88961 -0.00010 0.00000 -0.00040 -0.00040 1.88921 A24 1.87846 0.00010 0.00000 0.00077 0.00077 1.87923 A25 1.88646 0.00245 0.00000 0.03254 0.03254 1.91901 A26 1.95710 -0.00140 0.00000 -0.01075 -0.01082 1.94628 A27 1.97420 0.00312 0.00000 0.01089 0.01093 1.98513 A28 1.97066 -0.00291 0.00000 -0.02841 -0.02844 1.94222 A29 1.86893 -0.00011 0.00000 0.00554 0.00553 1.87445 A30 1.81722 0.00063 0.00000 0.01352 0.01331 1.83053 A31 1.86526 0.00066 0.00000 0.01157 0.01159 1.87685 A32 1.92540 0.00014 0.00000 0.00434 0.00427 1.92967 A33 1.96123 -0.00121 0.00000 -0.01838 -0.01839 1.94285 A34 1.92264 0.00025 0.00000 0.00904 0.00899 1.93163 A35 1.88805 0.00037 0.00000 -0.00073 -0.00076 1.88729 A36 1.87545 0.00023 0.00000 0.00896 0.00886 1.88431 A37 1.88852 0.00030 0.00000 -0.00232 -0.00231 1.88622 A38 3.05870 0.00622 0.00000 0.08524 0.08509 3.14380 A39 3.25864 -0.00268 0.00000 -0.05308 -0.05299 3.20565 D1 -3.02479 -0.00076 0.00000 -0.01935 -0.01942 -3.04420 D2 -0.60727 0.00069 0.00000 0.02192 0.02199 -0.58528 D3 1.11977 0.00012 0.00000 0.00087 0.00089 1.12066 D4 -0.91655 -0.00110 0.00000 -0.02782 -0.02791 -0.94446 D5 1.50097 0.00036 0.00000 0.01345 0.01350 1.51447 D6 -3.05518 -0.00021 0.00000 -0.00760 -0.00760 -3.06278 D7 1.04676 -0.00071 0.00000 -0.02189 -0.02196 1.02480 D8 -2.81891 0.00075 0.00000 0.01938 0.01945 -2.79946 D9 -1.09187 0.00018 0.00000 -0.00167 -0.00165 -1.09352 D10 -1.14065 0.00017 0.00000 -0.00606 -0.00606 -1.14671 D11 0.95777 0.00028 0.00000 -0.00417 -0.00417 0.95361 D12 3.04242 0.00022 0.00000 -0.00552 -0.00552 3.03691 D13 3.10309 -0.00029 0.00000 -0.01590 -0.01589 3.08720 D14 -1.08167 -0.00019 0.00000 -0.01400 -0.01400 -1.09567 D15 1.00298 -0.00025 0.00000 -0.01536 -0.01535 0.98763 D16 1.05841 -0.00004 0.00000 -0.00438 -0.00439 1.05402 D17 -3.12634 0.00007 0.00000 -0.00249 -0.00250 -3.12884 D18 -1.04169 0.00001 0.00000 -0.00384 -0.00385 -1.04554 D19 3.11715 0.00114 0.00000 0.03254 0.03266 -3.13337 D20 -0.91569 0.00057 0.00000 0.04910 0.04921 -0.86649 D21 1.03688 0.00184 0.00000 0.07171 0.07171 1.10859 D22 0.70923 -0.00046 0.00000 -0.00983 -0.00982 0.69940 D23 2.95957 -0.00103 0.00000 0.00672 0.00672 2.96629 D24 -1.37104 0.00025 0.00000 0.02933 0.02922 -1.34182 D25 -1.08821 0.00056 0.00000 0.01711 0.01711 -1.07109 D26 1.16214 -0.00001 0.00000 0.03367 0.03366 1.19579 D27 3.11471 0.00127 0.00000 0.05628 0.05615 -3.11232 D28 -2.44636 -0.00069 0.00000 -0.45117 -0.45191 -2.89826 D29 1.67963 -0.00061 0.00000 -0.42692 -0.42705 1.25258 D30 -0.39799 0.00088 0.00000 -0.41619 -0.41532 -0.81331 D31 2.36438 -0.00126 0.00000 -0.09777 -0.09764 2.26674 D32 -1.80305 -0.00016 0.00000 -0.09051 -0.09050 -1.89355 D33 0.31807 0.00086 0.00000 -0.08852 -0.08866 0.22942 D34 1.06202 -0.00026 0.00000 -0.00509 -0.00508 1.05694 D35 -3.11274 -0.00051 0.00000 -0.01542 -0.01542 -3.12815 D36 -1.00563 -0.00078 0.00000 -0.02443 -0.02446 -1.03009 D37 -3.05634 -0.00007 0.00000 -0.00757 -0.00757 -3.06391 D38 -0.94791 -0.00032 0.00000 -0.01790 -0.01791 -0.96582 D39 1.15920 -0.00058 0.00000 -0.02691 -0.02696 1.13224 D40 -1.11742 0.00089 0.00000 0.01542 0.01546 -1.10195 D41 0.99101 0.00064 0.00000 0.00509 0.00513 0.99614 D42 3.09812 0.00038 0.00000 -0.00392 -0.00392 3.09420 Item Value Threshold Converged? Maximum Force 0.006215 0.000450 NO RMS Force 0.001617 0.000300 NO Maximum Displacement 0.916957 0.001800 NO RMS Displacement 0.309374 0.001200 NO Predicted change in Energy=-1.573902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166696 -0.076542 -0.086637 2 6 0 0.051043 -0.009083 1.400361 3 6 0 1.388404 -0.134113 1.901546 4 1 0 1.465080 -0.083479 2.987280 5 1 0 1.939700 -0.988544 1.503210 6 1 0 -0.568156 0.725692 1.905677 7 6 0 -1.588549 0.193728 -0.571969 8 1 0 -2.276548 -0.581360 -0.233189 9 1 0 -1.952564 1.155571 -0.200320 10 1 0 -1.620670 0.226279 -1.663244 11 1 0 0.508274 0.689945 -0.490677 12 1 0 0.204052 -1.031938 -0.467671 13 1 0 1.970765 0.871834 1.425164 14 8 0 2.670564 1.954735 0.835568 15 6 0 4.038684 1.773566 0.987483 16 1 0 4.574569 1.898560 0.025341 17 6 0 4.680947 2.734092 1.998958 18 1 0 4.242126 2.596910 2.990809 19 1 0 5.761806 2.565863 2.077674 20 1 0 4.520196 3.774396 1.699719 21 1 0 4.274582 0.737882 1.313009 22 17 0 -1.202326 -1.687454 2.183070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504368 0.000000 3 C 2.524782 1.433650 0.000000 4 H 3.480188 2.126816 1.089615 0.000000 5 H 2.792180 2.130011 1.092085 1.801907 0.000000 6 H 2.184964 1.085655 2.137149 2.441038 3.064298 7 C 1.526519 2.572835 3.884329 4.697845 4.260596 8 H 2.174349 2.900632 4.264856 4.961762 4.577950 9 H 2.172636 2.816564 4.152492 4.834906 4.759092 10 H 2.165970 3.497955 4.678902 5.589737 4.917159 11 H 1.098333 2.067299 2.678886 3.689152 2.973531 12 H 1.093354 2.135226 2.796778 3.798217 2.626543 13 H 2.784547 2.112335 1.256190 1.899618 1.862273 14 O 3.609237 3.322267 2.672738 3.199590 3.105285 15 C 4.718247 4.387435 3.390978 3.751165 3.507272 16 H 5.137428 5.098241 4.219425 4.729745 4.178756 17 C 5.979048 5.414734 4.367714 4.388313 4.649540 18 H 6.004642 5.185161 4.097402 3.859596 4.513269 19 H 6.842053 6.300945 5.142716 5.129157 5.250934 20 H 6.323587 5.863246 5.012514 5.086723 5.420625 21 H 4.727288 4.289973 3.071933 3.372109 2.910051 22 Cl 2.969704 2.236179 3.033810 3.214738 3.289834 6 7 8 9 10 6 H 0.000000 7 C 2.731835 0.000000 8 H 3.033437 1.090356 0.000000 9 H 2.556679 1.093513 1.767194 0.000000 10 H 3.754250 1.092232 1.768477 1.764620 0.000000 11 H 2.627260 2.156272 3.072092 2.521277 2.474328 12 H 3.052598 2.174065 2.532070 3.083450 2.518355 13 H 2.588121 4.137280 4.785559 4.256197 4.780523 14 O 3.625602 4.818958 5.661090 4.804689 5.257976 15 C 4.812909 6.049259 6.849662 6.139043 6.438069 16 H 5.599902 6.422403 7.290723 6.573159 6.635422 17 C 5.620983 7.236691 8.023805 7.164637 7.707868 18 H 5.274256 7.243303 7.936540 7.115823 7.851908 19 H 6.594257 8.165498 8.936455 8.166375 8.600527 20 H 5.935346 7.436297 8.300871 7.236367 7.849133 21 H 4.878884 6.182682 6.859186 6.421991 6.623731 22 Cl 2.510457 3.358312 2.866305 3.784996 4.316424 11 12 13 14 15 11 H 0.000000 12 H 1.748703 0.000000 13 H 2.417107 3.213790 0.000000 14 O 2.834452 4.086848 1.417750 0.000000 15 C 3.977812 4.969178 2.298037 1.388399 0.000000 16 H 4.273380 5.285101 3.129451 2.069989 1.108384 17 C 5.271434 6.349002 3.338013 2.450003 1.535641 18 H 5.449670 6.437054 3.253646 2.743585 2.175453 19 H 6.141261 7.093065 4.203272 3.387046 2.187555 20 H 5.514271 6.813774 3.872963 2.734787 2.177718 21 H 4.176201 4.782499 2.310432 2.069191 1.110971 22 Cl 3.965741 3.071487 4.146430 5.484576 6.393455 16 17 18 19 20 16 H 0.000000 17 C 2.145832 0.000000 18 H 3.064672 1.093230 0.000000 19 H 2.463107 1.096701 1.773191 0.000000 20 H 2.515007 1.094357 1.769381 1.773414 0.000000 21 H 1.759333 2.149538 2.504406 2.477511 3.070878 22 Cl 7.133569 7.361852 6.974974 8.160940 7.925445 21 22 21 H 0.000000 22 Cl 6.052750 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270673 1.192817 0.399195 2 6 0 0.981853 -0.121704 -0.272923 3 6 0 -0.118868 -0.906217 0.204890 4 1 0 -0.260145 -1.847393 -0.325666 5 1 0 -0.129353 -1.054007 1.286878 6 1 0 1.107412 -0.104747 -1.351159 7 6 0 2.367666 2.045645 -0.232903 8 1 0 3.341251 1.561294 -0.152822 9 1 0 2.163760 2.222762 -1.292536 10 1 0 2.428067 3.018345 0.260227 11 1 0 0.315650 1.733146 0.351121 12 1 0 1.465918 1.025231 1.461842 13 1 0 -1.115435 -0.177621 -0.027524 14 8 0 -2.247005 0.657686 -0.205922 15 6 0 -3.329000 0.146344 0.497973 16 1 0 -3.807625 0.922618 1.127919 17 6 0 -4.421142 -0.455233 -0.398423 18 1 0 -4.020489 -1.283997 -0.988151 19 1 0 -5.261073 -0.834199 0.196264 20 1 0 -4.808703 0.296664 -1.092731 21 1 0 -3.009232 -0.642898 1.211486 22 17 0 2.885821 -1.265094 -0.012037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6213158 0.5169209 0.4487805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.4096458731 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.62D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999810 -0.014403 0.000016 0.013171 Ang= -2.24 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9430587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1520 209. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1533 198. Error on total polarization charges = 0.02456 SCF Done: E(RB3LYP) = -772.717753909 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436866 -0.000581772 -0.000037538 2 6 0.000151828 0.000447218 -0.000110403 3 6 -0.000175534 -0.000298426 -0.000053597 4 1 0.000320873 -0.000032080 -0.000107706 5 1 -0.000130993 0.000047660 -0.000131221 6 1 -0.000099559 -0.000095899 0.000077688 7 6 0.000062661 -0.000091904 0.000040275 8 1 -0.000044774 -0.000054199 0.000016295 9 1 0.000000793 -0.000013758 -0.000024490 10 1 0.000041426 -0.000000992 -0.000047130 11 1 -0.000487619 -0.000215059 -0.000176649 12 1 -0.000073804 -0.000129350 0.000008979 13 1 -0.000083128 -0.000120110 0.000067441 14 8 0.001067646 0.001190893 0.000412978 15 6 0.000240725 0.000242243 0.000029235 16 1 -0.000204880 -0.000104046 -0.000293172 17 6 0.000538215 -0.000489870 -0.000334108 18 1 -0.000421007 0.000077626 0.000580243 19 1 0.000003962 0.000022482 0.000063514 20 1 -0.000245522 -0.000056067 -0.000193741 21 1 -0.000030634 0.000092707 0.000238750 22 17 0.000006191 0.000162703 -0.000025642 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190893 RMS 0.000296411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003240467 RMS 0.000609594 Search for a saddle point. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03838 0.00036 0.00182 0.00191 0.00288 Eigenvalues --- 0.00343 0.00585 0.01283 0.02673 0.03100 Eigenvalues --- 0.03307 0.03714 0.03822 0.04284 0.04401 Eigenvalues --- 0.04465 0.04487 0.04746 0.05022 0.05157 Eigenvalues --- 0.05893 0.06116 0.07445 0.07550 0.08046 Eigenvalues --- 0.08733 0.10093 0.10320 0.11017 0.11580 Eigenvalues --- 0.11878 0.11985 0.12384 0.12441 0.12766 Eigenvalues --- 0.14257 0.15710 0.15786 0.18834 0.19017 Eigenvalues --- 0.21153 0.23082 0.25302 0.26506 0.27054 Eigenvalues --- 0.27800 0.29899 0.31453 0.31867 0.31911 Eigenvalues --- 0.32258 0.32611 0.32670 0.32865 0.32907 Eigenvalues --- 0.33250 0.33675 0.34166 0.37008 0.39624 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.67934 0.52912 0.37876 -0.13066 0.11988 D22 D26 A9 D2 D8 1 -0.09711 0.07621 -0.07299 0.07167 0.07109 RFO step: Lambda0=6.691945873D-07 Lambda=-7.90181128D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16005853 RMS(Int)= 0.01448934 Iteration 2 RMS(Cart)= 0.04735554 RMS(Int)= 0.00098398 Iteration 3 RMS(Cart)= 0.00161602 RMS(Int)= 0.00014938 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00014938 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84284 0.00043 0.00000 0.00246 0.00246 2.84530 R2 2.88470 -0.00008 0.00000 0.00043 0.00043 2.88513 R3 2.07555 -0.00038 0.00000 -0.00089 -0.00089 2.07466 R4 2.06614 0.00008 0.00000 -0.00034 -0.00034 2.06581 R5 2.70921 0.00088 0.00000 -0.00164 -0.00164 2.70757 R6 2.05159 0.00003 0.00000 -0.00034 -0.00034 2.05125 R7 4.22577 -0.00013 0.00000 0.00680 0.00680 4.23257 R8 2.05907 -0.00009 0.00000 0.00010 0.00010 2.05917 R9 2.06374 -0.00005 0.00000 -0.00059 -0.00059 2.06315 R10 2.37385 0.00084 0.00000 -0.00154 -0.00154 2.37231 R11 2.06047 0.00007 0.00000 -0.00038 -0.00038 2.06010 R12 2.06644 -0.00002 0.00000 -0.00026 -0.00026 2.06618 R13 2.06402 0.00005 0.00000 0.00005 0.00005 2.06407 R14 2.67916 0.00097 0.00000 0.00693 0.00693 2.68609 R15 2.62369 -0.00007 0.00000 0.00250 0.00250 2.62619 R16 2.09454 0.00014 0.00000 0.00050 0.00050 2.09504 R17 2.90194 -0.00025 0.00000 -0.00177 -0.00177 2.90017 R18 2.09943 -0.00002 0.00000 -0.00040 -0.00040 2.09903 R19 2.06591 0.00069 0.00000 0.00214 0.00214 2.06804 R20 2.07246 0.00001 0.00000 -0.00022 -0.00022 2.07224 R21 2.06803 0.00003 0.00000 0.00026 0.00026 2.06830 A1 2.02766 0.00007 0.00000 0.00220 0.00220 2.02986 A2 1.81664 0.00030 0.00000 0.01284 0.01285 1.82950 A3 1.91196 -0.00007 0.00000 -0.00283 -0.00282 1.90913 A4 1.90910 -0.00024 0.00000 -0.01038 -0.01040 1.89870 A5 1.93880 -0.00008 0.00000 -0.00129 -0.00130 1.93750 A6 1.84754 0.00005 0.00000 -0.00005 -0.00008 1.84746 A7 2.06764 0.00143 0.00000 0.00549 0.00542 2.07306 A8 1.99092 -0.00025 0.00000 0.00404 0.00395 1.99487 A9 1.80411 -0.00089 0.00000 -0.00780 -0.00778 1.79633 A10 2.01346 -0.00056 0.00000 0.00452 0.00443 2.01789 A11 1.91243 -0.00035 0.00000 -0.00766 -0.00764 1.90479 A12 1.59618 0.00015 0.00000 -0.00540 -0.00538 1.59081 A13 1.99318 -0.00043 0.00000 0.00054 0.00106 1.99424 A14 1.99503 -0.00082 0.00000 -0.00478 -0.00528 1.98976 A15 1.80292 0.00324 0.00000 0.02426 0.02424 1.82716 A16 1.94366 0.00041 0.00000 -0.00044 -0.00050 1.94316 A17 1.88393 -0.00174 0.00000 -0.03384 -0.03383 1.85010 A18 1.82780 -0.00056 0.00000 0.01500 0.01488 1.84268 A19 1.94237 0.00002 0.00000 -0.00066 -0.00066 1.94171 A20 1.93664 0.00003 0.00000 0.00053 0.00053 1.93717 A21 1.92871 -0.00007 0.00000 -0.00191 -0.00191 1.92680 A22 1.88559 -0.00000 0.00000 0.00097 0.00097 1.88656 A23 1.88921 0.00002 0.00000 0.00076 0.00076 1.88998 A24 1.87923 0.00001 0.00000 0.00041 0.00041 1.87964 A25 1.91901 -0.00088 0.00000 -0.01605 -0.01605 1.90296 A26 1.94628 -0.00014 0.00000 0.00026 0.00027 1.94655 A27 1.98513 -0.00020 0.00000 -0.00308 -0.00309 1.98204 A28 1.94222 0.00008 0.00000 -0.00115 -0.00116 1.94106 A29 1.87445 0.00042 0.00000 0.00322 0.00322 1.87768 A30 1.83053 0.00004 0.00000 0.00182 0.00182 1.83235 A31 1.87685 -0.00018 0.00000 -0.00058 -0.00059 1.87626 A32 1.92967 0.00006 0.00000 -0.00079 -0.00080 1.92887 A33 1.94285 0.00021 0.00000 0.00309 0.00309 1.94594 A34 1.93163 -0.00048 0.00000 -0.00388 -0.00389 1.92774 A35 1.88729 -0.00000 0.00000 0.00145 0.00145 1.88873 A36 1.88431 0.00006 0.00000 -0.00119 -0.00120 1.88311 A37 1.88622 0.00016 0.00000 0.00137 0.00137 1.88759 A38 3.14380 0.00304 0.00000 0.06274 0.06269 3.20649 A39 3.20565 -0.00067 0.00000 -0.01447 -0.01425 3.19140 D1 -3.04420 -0.00038 0.00000 -0.02302 -0.02304 -3.06725 D2 -0.58528 0.00024 0.00000 -0.00171 -0.00170 -0.58698 D3 1.12066 -0.00010 0.00000 -0.01040 -0.01041 1.11025 D4 -0.94446 -0.00043 0.00000 -0.02559 -0.02559 -0.97005 D5 1.51447 0.00019 0.00000 -0.00427 -0.00425 1.51022 D6 -3.06278 -0.00015 0.00000 -0.01296 -0.01295 -3.07573 D7 1.02480 -0.00025 0.00000 -0.02054 -0.02055 1.00425 D8 -2.79946 0.00036 0.00000 0.00078 0.00079 -2.79867 D9 -1.09352 0.00002 0.00000 -0.00791 -0.00791 -1.10143 D10 -1.14671 0.00011 0.00000 -0.00263 -0.00264 -1.14935 D11 0.95361 0.00014 0.00000 -0.00149 -0.00149 0.95211 D12 3.03691 0.00012 0.00000 -0.00188 -0.00189 3.03502 D13 3.08720 -0.00014 0.00000 -0.01299 -0.01297 3.07422 D14 -1.09567 -0.00011 0.00000 -0.01185 -0.01183 -1.10750 D15 0.98763 -0.00013 0.00000 -0.01224 -0.01222 0.97541 D16 1.05402 -0.00001 0.00000 -0.00588 -0.00589 1.04814 D17 -3.12884 0.00002 0.00000 -0.00474 -0.00475 -3.13359 D18 -1.04554 -0.00000 0.00000 -0.00513 -0.00514 -1.05068 D19 -3.13337 0.00089 0.00000 0.06210 0.06218 -3.07119 D20 -0.86649 0.00028 0.00000 0.05737 0.05742 -0.80907 D21 1.10859 0.00117 0.00000 0.08738 0.08728 1.19587 D22 0.69940 0.00013 0.00000 0.04069 0.04074 0.74015 D23 2.96629 -0.00047 0.00000 0.03596 0.03598 3.00227 D24 -1.34182 0.00041 0.00000 0.06597 0.06585 -1.27598 D25 -1.07109 0.00041 0.00000 0.04935 0.04942 -1.02167 D26 1.19579 -0.00020 0.00000 0.04462 0.04466 1.24045 D27 -3.11232 0.00069 0.00000 0.07463 0.07452 -3.03780 D28 -2.89826 -0.00019 0.00000 -0.27614 -0.27717 3.10775 D29 1.25258 -0.00069 0.00000 -0.27465 -0.27406 0.97852 D30 -0.81331 0.00056 0.00000 -0.25316 -0.25272 -1.06604 D31 2.26674 -0.00020 0.00000 -0.08190 -0.08190 2.18484 D32 -1.89355 0.00010 0.00000 -0.07973 -0.07973 -1.97328 D33 0.22942 -0.00021 0.00000 -0.08361 -0.08361 0.14581 D34 1.05694 -0.00021 0.00000 -0.00998 -0.00998 1.04696 D35 -3.12815 -0.00003 0.00000 -0.00664 -0.00664 -3.13479 D36 -1.03009 -0.00001 0.00000 -0.00547 -0.00547 -1.03557 D37 -3.06391 -0.00021 0.00000 -0.00933 -0.00933 -3.07324 D38 -0.96582 -0.00003 0.00000 -0.00599 -0.00599 -0.97181 D39 1.13224 -0.00001 0.00000 -0.00482 -0.00483 1.12742 D40 -1.10195 -0.00005 0.00000 -0.00600 -0.00600 -1.10795 D41 0.99614 0.00012 0.00000 -0.00266 -0.00266 0.99348 D42 3.09420 0.00015 0.00000 -0.00149 -0.00149 3.09271 Item Value Threshold Converged? Maximum Force 0.003240 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.549947 0.001800 NO RMS Displacement 0.196758 0.001200 NO Predicted change in Energy=-5.050171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266414 -0.109133 -0.137943 2 6 0 0.103803 0.003381 1.317157 3 6 0 1.473178 -0.180060 1.696667 4 1 0 1.647458 -0.151664 2.771932 5 1 0 1.947728 -1.050938 1.240223 6 1 0 -0.432785 0.777999 1.855951 7 6 0 -1.720089 0.195284 -0.491658 8 1 0 -2.395121 -0.543028 -0.058449 9 1 0 -2.014458 1.181814 -0.123451 10 1 0 -1.857165 0.190865 -1.575272 11 1 0 0.381043 0.615171 -0.649301 12 1 0 0.030655 -1.092054 -0.512978 13 1 0 2.071136 0.816817 1.222699 14 8 0 2.844171 1.888781 0.699496 15 6 0 4.164625 1.735189 1.104629 16 1 0 4.858040 1.733700 0.239601 17 6 0 4.638637 2.823899 2.076912 18 1 0 4.026683 2.820753 2.984175 19 1 0 5.685022 2.674124 2.368693 20 1 0 4.551421 3.812713 1.615866 21 1 0 4.321436 0.753516 1.600127 22 17 0 -1.143723 -1.590588 2.276085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505669 0.000000 3 C 2.529231 1.432783 0.000000 4 H 3.483115 2.126800 1.089667 0.000000 5 H 2.772862 2.125456 1.091772 1.801385 0.000000 6 H 2.188675 1.085477 2.139146 2.455750 3.064470 7 C 1.526746 2.575893 3.889294 4.702315 4.243272 8 H 2.173932 2.904390 4.263323 4.950422 4.561235 9 H 2.173111 2.819767 4.163068 4.855001 4.748021 10 H 2.164810 3.499528 4.683413 5.594452 4.893495 11 H 1.097863 2.078006 2.707161 3.727825 2.966601 12 H 1.093177 2.134180 2.791977 3.780082 2.598186 13 H 2.858823 2.130962 1.255374 1.875521 1.871910 14 O 3.790607 3.383172 2.674710 3.144921 3.120568 15 C 4.957783 4.419796 3.355975 3.560370 3.563077 16 H 5.458809 5.172804 4.152446 4.502792 4.150346 17 C 6.129256 5.394188 4.380466 4.276000 4.791180 18 H 6.063212 5.109357 4.145232 3.813269 4.727941 19 H 7.032022 6.276034 5.132019 4.944654 5.396008 20 H 6.455095 5.863578 5.042257 5.048344 5.529506 21 H 4.981307 4.293158 2.998910 3.056573 3.003345 22 Cl 2.965117 2.239777 3.028776 3.179160 3.304739 6 7 8 9 10 6 H 0.000000 7 C 2.740069 0.000000 8 H 3.043157 1.090157 0.000000 9 H 2.565695 1.093375 1.767543 0.000000 10 H 3.761233 1.092259 1.768827 1.764796 0.000000 11 H 2.639151 2.148468 3.065554 2.517147 2.459072 12 H 3.053474 2.173200 2.528323 3.082968 2.517581 13 H 2.583047 4.206983 4.841278 4.317108 4.863333 14 O 3.648241 5.011910 5.825664 4.978284 5.491816 15 C 4.755720 6.288823 7.040830 6.324197 6.769694 16 H 5.614159 6.795090 7.607935 6.904173 7.125172 17 C 5.473011 7.344424 8.085154 7.197340 7.903591 18 H 5.033149 7.211095 7.862071 6.988480 7.894589 19 H 6.425400 8.316365 9.029386 8.229202 8.866004 20 H 5.840329 7.540510 8.368409 7.284066 8.023161 21 H 4.761162 6.417727 7.038753 6.580100 6.969566 22 Cl 2.508416 3.343941 2.848409 3.768576 4.302967 11 12 13 14 15 11 H 0.000000 12 H 1.748135 0.000000 13 H 2.530110 3.289365 0.000000 14 O 3.083558 4.274499 1.421419 0.000000 15 C 4.318124 5.263046 2.289114 1.389720 0.000000 16 H 4.699442 5.644015 3.094187 2.071526 1.108648 17 C 5.517048 6.578428 3.368994 2.447821 1.534702 18 H 5.599771 6.596088 3.307979 2.736178 2.174896 19 H 6.440479 7.379701 4.221737 3.387244 2.188850 20 H 5.722526 7.001860 3.909193 2.730559 2.174186 21 H 4.539357 5.126611 2.282611 2.069366 1.110760 22 Cl 3.968397 3.067013 4.152173 5.522222 6.372727 16 17 18 19 20 16 H 0.000000 17 C 2.147646 0.000000 18 H 3.066843 1.094360 0.000000 19 H 2.470087 1.096582 1.774938 0.000000 20 H 2.512054 1.094497 1.769634 1.774313 0.000000 21 H 1.760606 2.148121 2.505182 2.477659 3.067870 22 Cl 7.156767 7.277572 6.833332 8.051590 7.878212 21 22 21 H 0.000000 22 Cl 5.984957 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421215 1.226666 0.411491 2 6 0 0.966585 -0.068150 -0.208027 3 6 0 -0.142908 -0.760630 0.377091 4 1 0 -0.365672 -1.721479 -0.086072 5 1 0 -0.089550 -0.846550 1.464168 6 1 0 1.010705 -0.084149 -1.292489 7 6 0 2.541184 1.967642 -0.314855 8 1 0 3.471397 1.399704 -0.290500 9 1 0 2.279003 2.145080 -1.361395 10 1 0 2.720247 2.938822 0.151807 11 1 0 0.526060 1.862177 0.422753 12 1 0 1.679622 1.056233 1.459925 13 1 0 -1.134482 -0.026481 0.145210 14 8 0 -2.312184 0.748186 -0.037384 15 6 0 -3.395876 0.056624 0.490513 16 1 0 -3.946497 0.668672 1.233017 17 6 0 -4.404931 -0.404487 -0.569910 18 1 0 -3.924532 -1.072087 -1.291819 19 1 0 -5.247999 -0.939459 -0.116552 20 1 0 -4.802111 0.454885 -1.119138 21 1 0 -3.064185 -0.843851 1.049900 22 17 0 2.792579 -1.357823 -0.069856 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5430769 0.5100686 0.4444313 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.8535269041 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.50D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999932 -0.004583 -0.000143 0.010762 Ang= -1.34 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9419952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1452 1140. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1662. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1299 728. Error on total polarization charges = 0.02473 SCF Done: E(RB3LYP) = -772.718140813 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000434043 -0.000156594 0.000083573 2 6 -0.000263757 0.000137216 -0.000454947 3 6 0.000065940 0.000244124 -0.000181516 4 1 -0.000074416 -0.000053331 -0.000023114 5 1 0.000186025 -0.000028903 0.000030801 6 1 -0.000002495 0.000041357 0.000027022 7 6 -0.000031148 -0.000175617 0.000146145 8 1 -0.000062077 0.000027893 0.000044168 9 1 -0.000020086 0.000014328 -0.000005451 10 1 -0.000011453 0.000009475 0.000004680 11 1 0.000499975 0.000015214 0.000312075 12 1 0.000005210 -0.000082999 -0.000047252 13 1 0.000269745 -0.000258484 -0.000192720 14 8 0.000786394 0.000550700 -0.000002034 15 6 -0.000420913 -0.000060253 -0.000193706 16 1 -0.000036367 -0.000065940 0.000076030 17 6 -0.000110741 -0.000056753 0.000087923 18 1 -0.000041391 0.000075004 0.000027537 19 1 -0.000019430 -0.000019394 -0.000030930 20 1 0.000064901 0.000053066 0.000128400 21 1 -0.000060166 -0.000022397 -0.000002824 22 17 -0.000289706 -0.000187711 0.000166141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000786394 RMS 0.000198971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255811 RMS 0.000278108 Search for a saddle point. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03838 0.00044 0.00189 0.00224 0.00288 Eigenvalues --- 0.00345 0.00577 0.01279 0.02666 0.03096 Eigenvalues --- 0.03304 0.03713 0.03823 0.04284 0.04401 Eigenvalues --- 0.04466 0.04487 0.04744 0.05023 0.05157 Eigenvalues --- 0.05873 0.06102 0.07443 0.07548 0.08041 Eigenvalues --- 0.08726 0.10093 0.10319 0.11007 0.11581 Eigenvalues --- 0.11877 0.11985 0.12380 0.12441 0.12727 Eigenvalues --- 0.14256 0.15709 0.15787 0.18823 0.19000 Eigenvalues --- 0.21147 0.23081 0.25302 0.26506 0.27054 Eigenvalues --- 0.27799 0.29898 0.31452 0.31867 0.31911 Eigenvalues --- 0.32258 0.32611 0.32670 0.32865 0.32907 Eigenvalues --- 0.33250 0.33675 0.34166 0.37006 0.39624 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.67926 -0.52920 -0.37874 0.13064 -0.11980 D22 D26 A9 D2 D8 1 0.09688 -0.07589 0.07264 -0.07175 -0.07119 RFO step: Lambda0=4.749837182D-08 Lambda=-3.33156125D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14563513 RMS(Int)= 0.02123666 Iteration 2 RMS(Cart)= 0.07983003 RMS(Int)= 0.00212660 Iteration 3 RMS(Cart)= 0.00399008 RMS(Int)= 0.00006620 Iteration 4 RMS(Cart)= 0.00000880 RMS(Int)= 0.00006612 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84530 -0.00051 0.00000 -0.00223 -0.00223 2.84307 R2 2.88513 0.00005 0.00000 -0.00009 -0.00009 2.88504 R3 2.07466 0.00016 0.00000 0.00178 0.00178 2.07644 R4 2.06581 0.00009 0.00000 0.00015 0.00015 2.06595 R5 2.70757 0.00046 0.00000 0.00063 0.00063 2.70820 R6 2.05125 0.00004 0.00000 -0.00008 -0.00008 2.05117 R7 4.23257 0.00037 0.00000 0.02081 0.02081 4.25337 R8 2.05917 -0.00004 0.00000 0.00011 0.00011 2.05928 R9 2.06315 0.00009 0.00000 0.00026 0.00026 2.06341 R10 2.37231 0.00043 0.00000 -0.00722 -0.00721 2.36510 R11 2.06010 0.00004 0.00000 -0.00005 -0.00005 2.06005 R12 2.06618 0.00002 0.00000 -0.00003 -0.00003 2.06615 R13 2.06407 -0.00001 0.00000 -0.00019 -0.00019 2.06388 R14 2.68609 0.00043 0.00000 0.02149 0.02149 2.70758 R15 2.62619 -0.00056 0.00000 -0.00037 -0.00037 2.62582 R16 2.09504 -0.00008 0.00000 -0.00113 -0.00113 2.09391 R17 2.90017 0.00013 0.00000 0.00101 0.00101 2.90118 R18 2.09903 0.00001 0.00000 0.00061 0.00061 2.09965 R19 2.06804 0.00004 0.00000 -0.00038 -0.00038 2.06766 R20 2.07224 -0.00002 0.00000 -0.00000 -0.00000 2.07224 R21 2.06830 -0.00001 0.00000 0.00020 0.00020 2.06850 A1 2.02986 -0.00023 0.00000 -0.00282 -0.00282 2.02704 A2 1.82950 -0.00034 0.00000 -0.00003 -0.00002 1.82947 A3 1.90913 0.00015 0.00000 0.00061 0.00061 1.90975 A4 1.89870 0.00047 0.00000 0.00288 0.00288 1.90158 A5 1.93750 -0.00000 0.00000 0.00070 0.00070 1.93820 A6 1.84746 -0.00005 0.00000 -0.00124 -0.00124 1.84621 A7 2.07306 0.00021 0.00000 0.00588 0.00586 2.07892 A8 1.99487 0.00002 0.00000 0.00220 0.00217 1.99704 A9 1.79633 -0.00021 0.00000 -0.00295 -0.00294 1.79338 A10 2.01789 -0.00018 0.00000 -0.00075 -0.00079 2.01711 A11 1.90479 0.00011 0.00000 -0.00179 -0.00179 1.90300 A12 1.59081 -0.00002 0.00000 -0.00742 -0.00742 1.58338 A13 1.99424 -0.00040 0.00000 -0.00519 -0.00503 1.98921 A14 1.98976 0.00001 0.00000 0.00253 0.00223 1.99199 A15 1.82716 0.00112 0.00000 0.01510 0.01502 1.84218 A16 1.94316 0.00010 0.00000 -0.00126 -0.00118 1.94198 A17 1.85010 -0.00046 0.00000 -0.02117 -0.02112 1.82898 A18 1.84268 -0.00033 0.00000 0.01050 0.01039 1.85307 A19 1.94171 0.00005 0.00000 -0.00172 -0.00172 1.94000 A20 1.93717 0.00000 0.00000 0.00005 0.00005 1.93722 A21 1.92680 0.00003 0.00000 0.00121 0.00121 1.92801 A22 1.88656 -0.00005 0.00000 -0.00031 -0.00031 1.88624 A23 1.88998 -0.00001 0.00000 0.00059 0.00060 1.89057 A24 1.87964 -0.00002 0.00000 0.00021 0.00021 1.87986 A25 1.90296 -0.00112 0.00000 -0.03340 -0.03340 1.86956 A26 1.94655 0.00003 0.00000 0.00099 0.00099 1.94754 A27 1.98204 -0.00001 0.00000 0.00139 0.00139 1.98343 A28 1.94106 -0.00008 0.00000 -0.00033 -0.00032 1.94073 A29 1.87768 0.00013 0.00000 0.00069 0.00069 1.87837 A30 1.83235 -0.00002 0.00000 -0.00084 -0.00084 1.83150 A31 1.87626 -0.00005 0.00000 -0.00215 -0.00214 1.87412 A32 1.92887 0.00004 0.00000 0.00150 0.00150 1.93036 A33 1.94594 -0.00010 0.00000 -0.00204 -0.00204 1.94390 A34 1.92774 0.00021 0.00000 0.00227 0.00227 1.93001 A35 1.88873 0.00002 0.00000 -0.00061 -0.00061 1.88812 A36 1.88311 -0.00012 0.00000 -0.00015 -0.00016 1.88295 A37 1.88759 -0.00007 0.00000 -0.00101 -0.00101 1.88657 A38 3.20649 0.00126 0.00000 0.04266 0.04260 3.24909 A39 3.19140 -0.00065 0.00000 -0.02118 -0.02110 3.17030 D1 -3.06725 -0.00004 0.00000 0.00171 0.00170 -3.06555 D2 -0.58698 -0.00002 0.00000 0.01203 0.01204 -0.57494 D3 1.11025 -0.00014 0.00000 0.00282 0.00282 1.11307 D4 -0.97005 0.00018 0.00000 0.00365 0.00364 -0.96640 D5 1.51022 0.00020 0.00000 0.01398 0.01399 1.52420 D6 -3.07573 0.00008 0.00000 0.00476 0.00476 -3.07097 D7 1.00425 0.00002 0.00000 0.00248 0.00247 1.00673 D8 -2.79867 0.00003 0.00000 0.01281 0.01282 -2.78585 D9 -1.10143 -0.00008 0.00000 0.00359 0.00359 -1.09784 D10 -1.14935 -0.00005 0.00000 0.00753 0.00753 -1.14182 D11 0.95211 -0.00008 0.00000 0.00602 0.00601 0.95813 D12 3.03502 -0.00009 0.00000 0.00710 0.00710 3.04212 D13 3.07422 0.00018 0.00000 0.00726 0.00726 3.08149 D14 -1.10750 0.00015 0.00000 0.00575 0.00575 -1.10175 D15 0.97541 0.00015 0.00000 0.00683 0.00684 0.98224 D16 1.04814 -0.00003 0.00000 0.00666 0.00666 1.05480 D17 -3.13359 -0.00006 0.00000 0.00515 0.00514 -3.12844 D18 -1.05068 -0.00007 0.00000 0.00623 0.00623 -1.04445 D19 -3.07119 0.00021 0.00000 0.03260 0.03262 -3.03857 D20 -0.80907 -0.00002 0.00000 0.02825 0.02826 -0.78081 D21 1.19587 0.00028 0.00000 0.05136 0.05134 1.24722 D22 0.74015 0.00012 0.00000 0.02103 0.02104 0.76119 D23 3.00227 -0.00011 0.00000 0.01668 0.01668 3.01895 D24 -1.27598 0.00019 0.00000 0.03979 0.03977 -1.23621 D25 -1.02167 0.00016 0.00000 0.03123 0.03124 -0.99043 D26 1.24045 -0.00007 0.00000 0.02688 0.02688 1.26733 D27 -3.03780 0.00022 0.00000 0.04999 0.04997 -2.98783 D28 3.10775 -0.00041 0.00000 -0.32165 -0.32207 2.78568 D29 0.97852 -0.00017 0.00000 -0.30902 -0.30893 0.66959 D30 -1.06604 0.00028 0.00000 -0.29539 -0.29506 -1.36109 D31 2.18484 0.00004 0.00000 0.08415 0.08415 2.26899 D32 -1.97328 0.00023 0.00000 0.08684 0.08684 -1.88644 D33 0.14581 0.00010 0.00000 0.08479 0.08479 0.23060 D34 1.04696 -0.00009 0.00000 0.00013 0.00013 1.04709 D35 -3.13479 -0.00010 0.00000 -0.00099 -0.00099 -3.13578 D36 -1.03557 -0.00011 0.00000 -0.00209 -0.00209 -1.03766 D37 -3.07324 0.00004 0.00000 0.00285 0.00285 -3.07039 D38 -0.97181 0.00003 0.00000 0.00173 0.00174 -0.97008 D39 1.12742 0.00002 0.00000 0.00063 0.00063 1.12805 D40 -1.10795 0.00005 0.00000 0.00119 0.00119 -1.10676 D41 0.99348 0.00004 0.00000 0.00007 0.00007 0.99355 D42 3.09271 0.00003 0.00000 -0.00103 -0.00103 3.09168 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.671670 0.001800 NO RMS Displacement 0.200514 0.001200 NO Predicted change in Energy=-2.207902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317006 -0.135091 -0.157466 2 6 0 0.196443 0.022879 1.247847 3 6 0 1.581266 -0.229678 1.516753 4 1 0 1.841417 -0.189755 2.574218 5 1 0 1.969091 -1.136097 1.047427 6 1 0 -0.244191 0.849393 1.796375 7 6 0 -1.776352 0.249790 -0.387642 8 1 0 -2.448841 -0.415831 0.153744 9 1 0 -1.969230 1.272576 -0.052760 10 1 0 -2.022368 0.196244 -1.450380 11 1 0 0.324387 0.517295 -0.766055 12 1 0 -0.119967 -1.153012 -0.504190 13 1 0 2.203185 0.724750 0.998414 14 8 0 3.046166 1.754512 0.467511 15 6 0 4.251718 1.691422 1.155584 16 1 0 5.116176 1.674185 0.462627 17 6 0 4.463668 2.855148 2.134242 18 1 0 3.671251 2.873053 2.888522 19 1 0 5.426851 2.771820 2.651758 20 1 0 4.444505 3.812415 1.603744 21 1 0 4.332874 0.748842 1.738221 22 17 0 -1.055759 -1.448317 2.402668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504489 0.000000 3 C 2.532863 1.433119 0.000000 4 H 3.481935 2.123773 1.089726 0.000000 5 H 2.771285 2.127363 1.091912 1.800820 0.000000 6 H 2.189065 1.085434 2.138895 2.456548 3.066221 7 C 1.526697 2.572593 3.889757 4.696175 4.243636 8 H 2.172645 2.896041 4.258428 4.931137 4.564600 9 H 2.173093 2.818414 4.162470 4.853911 4.745786 10 H 2.165565 3.497658 4.687373 5.592425 4.893457 11 H 1.098806 2.077647 2.710890 3.736137 2.954230 12 H 1.093254 2.133651 2.798384 3.775114 2.602300 13 H 2.902887 2.140527 1.251556 1.857513 1.876154 14 O 3.907956 3.424675 2.680271 3.109632 3.138791 15 C 5.092494 4.386092 3.309439 3.370594 3.635512 16 H 5.759988 5.248538 4.151080 4.319391 4.259555 17 C 6.086731 5.197755 4.266812 4.042427 4.830540 18 H 5.850912 4.784307 3.984561 3.581602 4.728664 19 H 7.023800 6.073287 5.008568 4.651051 5.459102 20 H 6.430913 5.703794 4.954212 4.871884 5.561018 21 H 5.098661 4.228185 2.928804 2.790558 3.101235 22 Cl 2.970623 2.250787 3.037075 3.163390 3.329246 6 7 8 9 10 6 H 0.000000 7 C 2.734405 0.000000 8 H 3.026468 1.090133 0.000000 9 H 2.564009 1.093361 1.767311 0.000000 10 H 3.758981 1.092156 1.769104 1.764839 0.000000 11 H 2.645679 2.151247 3.067173 2.517919 2.465489 12 H 3.052483 2.173717 2.529815 3.083348 2.516922 13 H 2.577194 4.240691 4.863717 4.337525 4.912353 14 O 3.662181 5.123686 5.916413 5.065288 5.638843 15 C 4.618747 6.387290 7.095188 6.351040 6.956347 16 H 5.585042 7.089344 7.854492 7.115467 7.536757 17 C 5.128464 7.217038 7.899649 6.976366 7.873243 18 H 4.540779 6.876855 7.466679 6.559549 7.642557 19 H 6.048811 8.214909 8.855942 8.016493 8.885494 20 H 5.549817 7.440226 8.215764 7.094418 8.014038 21 H 4.578538 6.487756 7.061068 6.572550 7.131735 22 Cl 2.511117 3.344944 2.839783 3.777144 4.299407 11 12 13 14 15 11 H 0.000000 12 H 1.748127 0.000000 13 H 2.585782 3.343777 0.000000 14 O 3.234265 4.407073 1.432789 0.000000 15 C 4.527162 5.473325 2.270604 1.389525 0.000000 16 H 5.080284 6.028678 3.110306 2.071573 1.108049 17 C 5.568745 6.635991 3.307338 2.449225 1.535237 18 H 5.486987 6.487914 3.216043 2.739190 2.176297 19 H 6.542130 7.492096 4.161257 3.387257 2.187861 20 H 5.783522 7.066346 3.863109 2.735204 2.176378 21 H 4.732121 5.336033 2.254654 2.069225 1.111085 22 Cl 3.976084 3.068019 4.161114 5.552363 6.291462 16 17 18 19 20 16 H 0.000000 17 C 2.148195 0.000000 18 H 3.067582 1.094158 0.000000 19 H 2.468526 1.096580 1.774383 0.000000 20 H 2.515018 1.094603 1.769456 1.773746 0.000000 21 H 1.759819 2.147200 2.504638 2.474627 3.068554 22 Cl 7.183770 7.003994 6.422999 7.739240 7.652874 21 22 21 H 0.000000 22 Cl 5.857163 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513248 1.256140 0.402141 2 6 0 0.924902 -0.022109 -0.130227 3 6 0 -0.172475 -0.627260 0.565032 4 1 0 -0.466666 -1.598503 0.167990 5 1 0 -0.048469 -0.663687 1.649268 6 1 0 0.882274 -0.079611 -1.213298 7 6 0 2.609489 1.896426 -0.445852 8 1 0 3.495646 1.262841 -0.486924 9 1 0 2.264852 2.064411 -1.469788 10 1 0 2.898217 2.863979 -0.029581 11 1 0 0.663698 1.949700 0.470073 12 1 0 1.852421 1.099931 1.429645 13 1 0 -1.156113 0.116536 0.351450 14 8 0 -2.368701 0.861529 0.185625 15 6 0 -3.420838 -0.002661 0.463047 16 1 0 -4.135286 0.442938 1.183309 17 6 0 -4.216345 -0.423369 -0.780789 18 1 0 -3.567842 -0.936691 -1.497118 19 1 0 -5.039476 -1.099015 -0.519172 20 1 0 -4.641526 0.452961 -1.280213 21 1 0 -3.059244 -0.930787 0.955331 22 17 0 2.681132 -1.429426 -0.096241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3952132 0.5217666 0.4552130 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.1085906432 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.40D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999960 0.006016 0.002018 0.006231 Ang= 1.02 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9462528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1087. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1532 631. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 745. Iteration 1 A^-1*A deviation from orthogonality is 9.46D-15 for 1437 1407. Error on total polarization charges = 0.02492 SCF Done: E(RB3LYP) = -772.718057383 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002159 0.000068786 -0.000043444 2 6 0.000021565 -0.000019313 0.000157813 3 6 -0.000313597 0.000067780 0.000037125 4 1 0.000002987 -0.000169026 0.000041861 5 1 0.000032964 0.000094116 -0.000010402 6 1 0.000017226 0.000018332 -0.000076235 7 6 0.000014060 -0.000032635 -0.000058422 8 1 -0.000079548 0.000015895 -0.000047573 9 1 0.000010956 0.000013690 -0.000028243 10 1 0.000018766 0.000006198 -0.000035286 11 1 0.000082992 -0.000013405 0.000176872 12 1 -0.000003661 0.000015685 0.000023457 13 1 -0.000178206 -0.000118769 -0.000321275 14 8 0.000290547 -0.000377215 0.000419505 15 6 -0.000176949 0.000135494 0.000246696 16 1 -0.000038147 0.000007829 -0.000165119 17 6 0.000337779 0.000112901 -0.000123005 18 1 -0.000168415 -0.000002820 0.000017840 19 1 0.000023522 0.000021288 0.000063467 20 1 -0.000091759 -0.000107662 -0.000057567 21 1 0.000027214 0.000167785 -0.000129731 22 17 0.000171863 0.000095063 -0.000088333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000419505 RMS 0.000136022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001507751 RMS 0.000202001 Search for a saddle point. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03837 0.00050 0.00189 0.00225 0.00288 Eigenvalues --- 0.00345 0.00580 0.01280 0.02668 0.03092 Eigenvalues --- 0.03303 0.03714 0.03824 0.04284 0.04402 Eigenvalues --- 0.04466 0.04487 0.04743 0.05022 0.05154 Eigenvalues --- 0.05877 0.06109 0.07444 0.07568 0.08056 Eigenvalues --- 0.08720 0.10094 0.10318 0.10996 0.11581 Eigenvalues --- 0.11877 0.11985 0.12379 0.12441 0.12715 Eigenvalues --- 0.14255 0.15709 0.15786 0.18817 0.19002 Eigenvalues --- 0.21148 0.23081 0.25302 0.26507 0.27054 Eigenvalues --- 0.27799 0.29899 0.31452 0.31867 0.31911 Eigenvalues --- 0.32258 0.32611 0.32670 0.32865 0.32907 Eigenvalues --- 0.33250 0.33675 0.34166 0.37006 0.39624 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.67948 -0.52895 -0.37880 0.13062 -0.11912 D22 D26 A9 D2 D8 1 0.09705 -0.07524 0.07250 -0.07167 -0.07110 RFO step: Lambda0=6.437272510D-07 Lambda=-6.69210410D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05596589 RMS(Int)= 0.00101773 Iteration 2 RMS(Cart)= 0.00182452 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000100 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84307 -0.00007 0.00000 -0.00009 -0.00009 2.84298 R2 2.88504 0.00007 0.00000 -0.00003 -0.00003 2.88501 R3 2.07644 -0.00006 0.00000 -0.00036 -0.00036 2.07608 R4 2.06595 -0.00003 0.00000 -0.00005 -0.00005 2.06590 R5 2.70820 -0.00021 0.00000 -0.00059 -0.00059 2.70761 R6 2.05117 -0.00004 0.00000 -0.00002 -0.00002 2.05115 R7 4.25337 -0.00020 0.00000 -0.00045 -0.00045 4.25292 R8 2.05928 0.00003 0.00000 0.00013 0.00013 2.05942 R9 2.06341 -0.00006 0.00000 0.00014 0.00014 2.06355 R10 2.36510 -0.00003 0.00000 0.00411 0.00411 2.36921 R11 2.06005 0.00003 0.00000 0.00027 0.00027 2.06032 R12 2.06615 0.00001 0.00000 0.00008 0.00008 2.06624 R13 2.06388 0.00002 0.00000 0.00010 0.00010 2.06398 R14 2.70758 0.00004 0.00000 -0.00712 -0.00712 2.70046 R15 2.62582 -0.00019 0.00000 -0.00080 -0.00080 2.62502 R16 2.09391 0.00008 0.00000 0.00051 0.00051 2.09442 R17 2.90118 -0.00004 0.00000 0.00003 0.00003 2.90121 R18 2.09965 -0.00022 0.00000 -0.00083 -0.00083 2.09881 R19 2.06766 0.00013 0.00000 0.00060 0.00060 2.06826 R20 2.07224 0.00005 0.00000 -0.00002 -0.00002 2.07222 R21 2.06850 -0.00006 0.00000 -0.00030 -0.00030 2.06820 A1 2.02704 0.00034 0.00000 0.00082 0.00082 2.02786 A2 1.82947 -0.00025 0.00000 -0.00193 -0.00193 1.82754 A3 1.90975 -0.00009 0.00000 -0.00011 -0.00011 1.90964 A4 1.90158 0.00000 0.00000 0.00121 0.00121 1.90279 A5 1.93820 -0.00009 0.00000 -0.00016 -0.00016 1.93804 A6 1.84621 0.00007 0.00000 0.00004 0.00004 1.84625 A7 2.07892 -0.00027 0.00000 0.00059 0.00059 2.07951 A8 1.99704 0.00005 0.00000 -0.00002 -0.00002 1.99702 A9 1.79338 0.00021 0.00000 -0.00050 -0.00050 1.79288 A10 2.01711 0.00014 0.00000 -0.00019 -0.00019 2.01691 A11 1.90300 -0.00005 0.00000 -0.00094 -0.00094 1.90206 A12 1.58338 0.00001 0.00000 0.00091 0.00091 1.58429 A13 1.98921 0.00007 0.00000 -0.00066 -0.00066 1.98855 A14 1.99199 0.00018 0.00000 0.00118 0.00117 1.99317 A15 1.84218 -0.00043 0.00000 0.00220 0.00219 1.84438 A16 1.94198 -0.00012 0.00000 -0.00167 -0.00167 1.94031 A17 1.82898 0.00030 0.00000 0.00368 0.00368 1.83266 A18 1.85307 -0.00001 0.00000 -0.00456 -0.00456 1.84851 A19 1.94000 0.00013 0.00000 0.00107 0.00107 1.94106 A20 1.93722 -0.00002 0.00000 -0.00004 -0.00004 1.93717 A21 1.92801 -0.00004 0.00000 -0.00031 -0.00031 1.92770 A22 1.88624 -0.00003 0.00000 -0.00007 -0.00007 1.88618 A23 1.89057 -0.00004 0.00000 -0.00032 -0.00032 1.89025 A24 1.87986 0.00000 0.00000 -0.00037 -0.00037 1.87948 A25 1.86956 0.00151 0.00000 0.01899 0.01899 1.88855 A26 1.94754 -0.00012 0.00000 -0.00164 -0.00165 1.94589 A27 1.98343 -0.00009 0.00000 -0.00103 -0.00103 1.98241 A28 1.94073 0.00007 0.00000 0.00058 0.00058 1.94132 A29 1.87837 0.00003 0.00000 0.00023 0.00023 1.87860 A30 1.83150 -0.00001 0.00000 0.00027 0.00027 1.83177 A31 1.87412 0.00013 0.00000 0.00179 0.00179 1.87591 A32 1.93036 -0.00010 0.00000 -0.00142 -0.00142 1.92894 A33 1.94390 0.00013 0.00000 0.00173 0.00173 1.94563 A34 1.93001 -0.00018 0.00000 -0.00133 -0.00133 1.92868 A35 1.88812 0.00003 0.00000 0.00085 0.00085 1.88898 A36 1.88295 0.00005 0.00000 -0.00082 -0.00083 1.88213 A37 1.88657 0.00006 0.00000 0.00101 0.00101 1.88759 A38 3.24909 -0.00073 0.00000 -0.00352 -0.00352 3.24557 A39 3.17030 0.00014 0.00000 -0.00085 -0.00085 3.16945 D1 -3.06555 0.00004 0.00000 0.00665 0.00665 -3.05890 D2 -0.57494 -0.00003 0.00000 0.00713 0.00713 -0.56781 D3 1.11307 0.00009 0.00000 0.00791 0.00791 1.12098 D4 -0.96640 0.00006 0.00000 0.00726 0.00726 -0.95914 D5 1.52420 -0.00000 0.00000 0.00775 0.00775 1.53195 D6 -3.07097 0.00012 0.00000 0.00852 0.00852 -3.06245 D7 1.00673 -0.00003 0.00000 0.00630 0.00630 1.01303 D8 -2.78585 -0.00009 0.00000 0.00678 0.00678 -2.77907 D9 -1.09784 0.00003 0.00000 0.00756 0.00756 -1.09028 D10 -1.14182 -0.00007 0.00000 0.00179 0.00179 -1.14003 D11 0.95813 -0.00004 0.00000 0.00239 0.00239 0.96052 D12 3.04212 -0.00008 0.00000 0.00170 0.00170 3.04382 D13 3.08149 0.00003 0.00000 0.00285 0.00285 3.08434 D14 -1.10175 0.00006 0.00000 0.00346 0.00346 -1.09829 D15 0.98224 0.00002 0.00000 0.00276 0.00276 0.98500 D16 1.05480 0.00000 0.00000 0.00218 0.00218 1.05698 D17 -3.12844 0.00003 0.00000 0.00278 0.00278 -3.12566 D18 -1.04445 -0.00000 0.00000 0.00208 0.00208 -1.04236 D19 -3.03857 -0.00007 0.00000 0.00203 0.00203 -3.03654 D20 -0.78081 -0.00001 0.00000 0.00010 0.00010 -0.78071 D21 1.24722 -0.00020 0.00000 -0.00343 -0.00343 1.24379 D22 0.76119 0.00004 0.00000 0.00148 0.00148 0.76267 D23 3.01895 0.00009 0.00000 -0.00045 -0.00045 3.01850 D24 -1.23621 -0.00010 0.00000 -0.00398 -0.00398 -1.24019 D25 -0.99043 -0.00001 0.00000 0.00100 0.00100 -0.98943 D26 1.26733 0.00005 0.00000 -0.00093 -0.00093 1.26640 D27 -2.98783 -0.00014 0.00000 -0.00446 -0.00446 -2.99229 D28 2.78568 -0.00002 0.00000 -0.07296 -0.07295 2.71273 D29 0.66959 -0.00007 0.00000 -0.07491 -0.07491 0.59468 D30 -1.36109 -0.00020 0.00000 -0.07361 -0.07360 -1.43470 D31 2.26899 -0.00009 0.00000 -0.01781 -0.01782 2.25117 D32 -1.88644 -0.00021 0.00000 -0.01952 -0.01952 -1.90596 D33 0.23060 -0.00005 0.00000 -0.01748 -0.01748 0.21312 D34 1.04709 0.00005 0.00000 -0.00204 -0.00203 1.04505 D35 -3.13578 0.00011 0.00000 -0.00077 -0.00077 -3.13655 D36 -1.03766 0.00016 0.00000 0.00076 0.00076 -1.03690 D37 -3.07039 -0.00014 0.00000 -0.00468 -0.00468 -3.07507 D38 -0.97008 -0.00008 0.00000 -0.00341 -0.00341 -0.97348 D39 1.12805 -0.00003 0.00000 -0.00188 -0.00188 1.12617 D40 -1.10676 -0.00008 0.00000 -0.00341 -0.00341 -1.11017 D41 0.99355 -0.00002 0.00000 -0.00214 -0.00214 0.99141 D42 3.09168 0.00003 0.00000 -0.00061 -0.00061 3.09106 Item Value Threshold Converged? Maximum Force 0.001508 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.162342 0.001800 NO RMS Displacement 0.056366 0.001200 NO Predicted change in Energy=-3.375794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320662 -0.128410 -0.156857 2 6 0 0.208765 -0.004501 1.245889 3 6 0 1.591220 -0.284749 1.497325 4 1 0 1.860409 -0.269968 2.553249 5 1 0 1.960767 -1.188710 1.008734 6 1 0 -0.212949 0.818909 1.813600 7 6 0 -1.772623 0.293126 -0.368690 8 1 0 -2.456639 -0.363744 0.169218 9 1 0 -1.938693 1.315600 -0.018686 10 1 0 -2.028638 0.259988 -1.429953 11 1 0 0.331561 0.518537 -0.759368 12 1 0 -0.149885 -1.144874 -0.521251 13 1 0 2.228070 0.666824 0.986666 14 8 0 3.079893 1.687478 0.462488 15 6 0 4.264568 1.678904 1.187798 16 1 0 5.148779 1.638852 0.520763 17 6 0 4.430531 2.896949 2.107490 18 1 0 3.613253 2.943333 2.833979 19 1 0 5.377685 2.857728 2.658696 20 1 0 4.413583 3.822870 1.524232 21 1 0 4.341869 0.769731 1.821011 22 17 0 -1.055578 -1.477330 2.384829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504442 0.000000 3 C 2.532992 1.432808 0.000000 4 H 3.481635 2.123108 1.089797 0.000000 5 H 2.772681 2.127934 1.091985 1.799913 0.000000 6 H 2.188999 1.085422 2.138484 2.455921 3.066494 7 C 1.526682 2.573198 3.889908 4.696139 4.246332 8 H 2.173500 2.897008 4.260900 4.932474 4.571524 9 H 2.173081 2.820176 4.161693 4.854075 4.746888 10 H 2.165366 3.498009 4.687117 5.592087 4.895026 11 H 1.098615 2.075982 2.706413 3.732633 2.948761 12 H 1.093228 2.133510 2.801055 3.776148 2.607226 13 H 2.904493 2.143704 1.253732 1.861972 1.874819 14 O 3.904461 3.423431 2.678939 3.112880 3.134213 15 C 5.108700 4.391669 3.331446 3.382682 3.682767 16 H 5.787674 5.256439 4.160546 4.311377 4.289131 17 C 6.070741 5.194619 4.307806 4.102876 4.898939 18 H 5.818625 4.775174 4.036803 3.671046 4.809991 19 H 7.022501 6.075039 5.055815 4.707954 5.547194 20 H 6.391537 5.692691 4.983873 4.932433 5.603390 21 H 5.143716 4.244142 2.963574 2.788331 3.188249 22 Cl 2.969824 2.250550 3.035696 3.160549 3.327954 6 7 8 9 10 6 H 0.000000 7 C 2.733390 0.000000 8 H 3.022715 1.090275 0.000000 9 H 2.565573 1.093405 1.767419 0.000000 10 H 3.758957 1.092209 1.769060 1.764676 0.000000 11 H 2.647051 2.151982 3.068346 2.517533 2.467199 12 H 3.051549 2.173568 2.531407 3.083235 2.515769 13 H 2.581768 4.240541 4.865880 4.335154 4.911734 14 O 3.663704 5.116833 5.911573 5.055297 5.631709 15 C 4.602106 6.386760 7.098206 6.329932 6.962068 16 H 5.576008 7.106892 7.872506 7.115319 7.564515 17 C 5.095736 7.168715 7.862704 6.898427 7.822272 18 H 4.493793 6.803554 7.408192 6.450684 7.563888 19 H 6.010504 8.177356 8.829043 7.942035 8.849798 20 H 5.523796 7.369626 8.158661 7.001315 7.932437 21 H 4.555090 6.512216 7.087517 6.567185 7.170214 22 Cl 2.511780 3.351200 2.848154 3.789094 4.303218 11 12 13 14 15 11 H 0.000000 12 H 1.747978 0.000000 13 H 2.582125 3.348244 0.000000 14 O 3.226869 4.406975 1.429020 0.000000 15 C 4.539433 5.511984 2.282998 1.389101 0.000000 16 H 5.108761 6.075423 3.113269 2.070278 1.108319 17 C 5.538706 6.650325 3.328744 2.448076 1.535255 18 H 5.437029 6.490934 3.242498 2.735985 2.175524 19 H 6.528272 7.529071 4.185190 3.387132 2.189108 20 H 5.726809 7.048952 3.876347 2.732385 2.175312 21 H 4.775356 5.415511 2.274833 2.068919 1.110644 22 Cl 3.974118 3.062043 4.163485 5.550993 6.300686 16 17 18 19 20 16 H 0.000000 17 C 2.148579 0.000000 18 H 3.067651 1.094477 0.000000 19 H 2.471601 1.096571 1.775182 0.000000 20 H 2.513444 1.094444 1.769053 1.774260 0.000000 21 H 1.759863 2.148252 2.506298 2.476764 3.068367 22 Cl 7.188838 7.022010 6.445307 7.762384 7.664494 21 22 21 H 0.000000 22 Cl 5.873637 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507161 1.254890 0.412513 2 6 0 0.924042 -0.026554 -0.117788 3 6 0 -0.154577 -0.648456 0.591265 4 1 0 -0.442461 -1.621353 0.193456 5 1 0 -0.013473 -0.690858 1.673264 6 1 0 0.864307 -0.078221 -1.200333 7 6 0 2.575567 1.917997 -0.453255 8 1 0 3.469121 1.297065 -0.521851 9 1 0 2.205294 2.092664 -1.467121 10 1 0 2.861176 2.884874 -0.033139 11 1 0 0.648979 1.934487 0.505398 12 1 0 1.871023 1.094511 1.430859 13 1 0 -1.152249 0.087185 0.403310 14 8 0 -2.370407 0.821556 0.265872 15 6 0 -3.430152 -0.056614 0.453915 16 1 0 -4.151914 0.331837 1.199928 17 6 0 -4.210193 -0.362366 -0.832577 18 1 0 -3.552445 -0.813634 -1.581980 19 1 0 -5.040395 -1.053514 -0.644040 20 1 0 -4.622470 0.557537 -1.258738 21 1 0 -3.080830 -1.025122 0.870444 22 17 0 2.695795 -1.414311 -0.118874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3838541 0.5204715 0.4558996 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.9297812924 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.43D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010947 -0.000318 -0.001933 Ang= -1.27 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9441228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1102. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1537 1380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1102. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-14 for 1431 1401. Error on total polarization charges = 0.02481 SCF Done: E(RB3LYP) = -772.718150849 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162720 -0.000009673 -0.000047456 2 6 0.000072305 -0.000007888 0.000153614 3 6 -0.000096384 -0.000130744 -0.000040189 4 1 0.000127805 0.000085265 -0.000033653 5 1 -0.000139213 0.000040701 -0.000074637 6 1 0.000002978 0.000009816 -0.000036851 7 6 0.000010433 0.000052319 -0.000039971 8 1 0.000028764 0.000013390 -0.000060368 9 1 0.000009368 -0.000010561 -0.000013307 10 1 0.000011669 -0.000005114 -0.000002968 11 1 -0.000044249 0.000036468 -0.000057109 12 1 0.000016101 0.000003784 0.000022967 13 1 0.000133149 -0.000072898 0.000196785 14 8 -0.000266517 -0.000254860 0.000111001 15 6 0.000086012 0.000121721 -0.000049991 16 1 -0.000033037 -0.000035985 -0.000018768 17 6 -0.000116696 0.000114444 -0.000056494 18 1 0.000081882 0.000009282 0.000023809 19 1 -0.000018587 -0.000009815 0.000006802 20 1 0.000027550 -0.000013063 -0.000023262 21 1 -0.000029700 0.000035272 0.000043681 22 17 -0.000026356 0.000028137 -0.000003638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266517 RMS 0.000081445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099289 RMS 0.000177002 Search for a saddle point. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03837 0.00019 0.00182 0.00207 0.00289 Eigenvalues --- 0.00344 0.00571 0.01277 0.02663 0.03092 Eigenvalues --- 0.03298 0.03711 0.03823 0.04284 0.04404 Eigenvalues --- 0.04466 0.04487 0.04742 0.05022 0.05154 Eigenvalues --- 0.05808 0.06071 0.07435 0.07503 0.08023 Eigenvalues --- 0.08715 0.10094 0.10318 0.10997 0.11582 Eigenvalues --- 0.11876 0.11984 0.12363 0.12438 0.12660 Eigenvalues --- 0.14255 0.15710 0.15787 0.18812 0.18958 Eigenvalues --- 0.21149 0.23080 0.25302 0.26507 0.27054 Eigenvalues --- 0.27799 0.29898 0.31452 0.31867 0.31911 Eigenvalues --- 0.32258 0.32611 0.32670 0.32865 0.32906 Eigenvalues --- 0.33250 0.33675 0.34165 0.37002 0.39624 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.67969 0.52893 0.37875 -0.13067 0.11909 D22 D26 A9 D2 D8 1 -0.09721 0.07532 -0.07236 0.07166 0.07099 RFO step: Lambda0=6.276794744D-10 Lambda=-2.72514198D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19456408 RMS(Int)= 0.03334743 Iteration 2 RMS(Cart)= 0.12380865 RMS(Int)= 0.00560511 Iteration 3 RMS(Cart)= 0.00831459 RMS(Int)= 0.00003867 Iteration 4 RMS(Cart)= 0.00004429 RMS(Int)= 0.00002957 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84298 0.00007 0.00000 0.00042 0.00042 2.84341 R2 2.88501 -0.00001 0.00000 -0.00007 -0.00007 2.88494 R3 2.07608 0.00003 0.00000 -0.00098 -0.00098 2.07510 R4 2.06590 -0.00001 0.00000 -0.00007 -0.00007 2.06583 R5 2.70761 -0.00018 0.00000 -0.00057 -0.00057 2.70704 R6 2.05115 -0.00002 0.00000 -0.00009 -0.00009 2.05106 R7 4.25292 -0.00000 0.00000 0.00457 0.00457 4.25749 R8 2.05942 -0.00001 0.00000 0.00002 0.00002 2.05944 R9 2.06355 -0.00004 0.00000 -0.00061 -0.00061 2.06294 R10 2.36921 -0.00024 0.00000 0.00545 0.00545 2.37466 R11 2.06032 -0.00005 0.00000 0.00002 0.00002 2.06035 R12 2.06624 -0.00001 0.00000 0.00014 0.00014 2.06638 R13 2.06398 -0.00001 0.00000 0.00011 0.00011 2.06408 R14 2.70046 -0.00019 0.00000 -0.01472 -0.01472 2.68574 R15 2.62502 -0.00004 0.00000 -0.00271 -0.00271 2.62231 R16 2.09442 -0.00001 0.00000 0.00111 0.00111 2.09553 R17 2.90121 0.00004 0.00000 0.00178 0.00178 2.90300 R18 2.09881 -0.00001 0.00000 0.00030 0.00030 2.09911 R19 2.06826 -0.00005 0.00000 0.00014 0.00014 2.06841 R20 2.07222 -0.00001 0.00000 0.00011 0.00011 2.07232 R21 2.06820 -0.00000 0.00000 -0.00066 -0.00066 2.06754 A1 2.02786 0.00008 0.00000 -0.00126 -0.00126 2.02660 A2 1.82754 0.00002 0.00000 -0.00221 -0.00221 1.82533 A3 1.90964 -0.00004 0.00000 0.00040 0.00040 1.91004 A4 1.90279 -0.00010 0.00000 0.00087 0.00086 1.90365 A5 1.93804 0.00001 0.00000 0.00084 0.00084 1.93888 A6 1.84625 0.00002 0.00000 0.00146 0.00146 1.84771 A7 2.07951 -0.00035 0.00000 -0.00019 -0.00019 2.07932 A8 1.99702 0.00010 0.00000 0.00046 0.00046 1.99748 A9 1.79288 0.00014 0.00000 -0.00306 -0.00306 1.78982 A10 2.01691 0.00014 0.00000 -0.00045 -0.00045 2.01646 A11 1.90206 0.00014 0.00000 0.00339 0.00339 1.90545 A12 1.58429 -0.00006 0.00000 -0.00009 -0.00009 1.58420 A13 1.98855 0.00028 0.00000 0.00183 0.00194 1.99049 A14 1.99317 0.00005 0.00000 0.00042 0.00039 1.99356 A15 1.84438 -0.00073 0.00000 -0.00922 -0.00920 1.83518 A16 1.94031 -0.00007 0.00000 0.00412 0.00404 1.94435 A17 1.83266 0.00020 0.00000 -0.00121 -0.00124 1.83142 A18 1.84851 0.00025 0.00000 0.00312 0.00308 1.85159 A19 1.94106 0.00001 0.00000 0.00229 0.00228 1.94335 A20 1.93717 -0.00001 0.00000 -0.00071 -0.00071 1.93646 A21 1.92770 -0.00000 0.00000 0.00001 0.00001 1.92771 A22 1.88618 0.00001 0.00000 0.00033 0.00033 1.88650 A23 1.89025 -0.00001 0.00000 -0.00108 -0.00108 1.88917 A24 1.87948 0.00000 0.00000 -0.00094 -0.00094 1.87854 A25 1.88855 0.00074 0.00000 0.05340 0.05340 1.94195 A26 1.94589 -0.00003 0.00000 0.00014 0.00014 1.94603 A27 1.98241 -0.00002 0.00000 -0.00127 -0.00127 1.98114 A28 1.94132 0.00002 0.00000 -0.00081 -0.00081 1.94050 A29 1.87860 -0.00001 0.00000 0.00071 0.00071 1.87931 A30 1.83177 0.00001 0.00000 0.00119 0.00119 1.83295 A31 1.87591 0.00003 0.00000 0.00028 0.00028 1.87619 A32 1.92894 0.00008 0.00000 0.00135 0.00134 1.93028 A33 1.94563 -0.00003 0.00000 -0.00246 -0.00246 1.94317 A34 1.92868 -0.00002 0.00000 0.00265 0.00264 1.93133 A35 1.88898 -0.00004 0.00000 -0.00223 -0.00223 1.88675 A36 1.88213 0.00001 0.00000 0.00125 0.00124 1.88337 A37 1.88759 0.00001 0.00000 -0.00056 -0.00056 1.88703 A38 3.24557 -0.00110 0.00000 -0.05141 -0.05140 3.19418 A39 3.16945 0.00021 0.00000 0.00029 0.00033 3.16978 D1 -3.05890 0.00011 0.00000 0.03447 0.03447 -3.02443 D2 -0.56781 0.00000 0.00000 0.03406 0.03406 -0.53376 D3 1.12098 0.00003 0.00000 0.03260 0.03260 1.15358 D4 -0.95914 0.00004 0.00000 0.03322 0.03322 -0.92592 D5 1.53195 -0.00006 0.00000 0.03281 0.03281 1.56476 D6 -3.06245 -0.00004 0.00000 0.03135 0.03135 -3.03110 D7 1.01303 0.00006 0.00000 0.03398 0.03398 1.04701 D8 -2.77907 -0.00005 0.00000 0.03356 0.03356 -2.74551 D9 -1.09028 -0.00002 0.00000 0.03210 0.03210 -1.05817 D10 -1.14003 -0.00002 0.00000 0.00175 0.00175 -1.13828 D11 0.96052 -0.00001 0.00000 0.00321 0.00321 0.96374 D12 3.04382 -0.00001 0.00000 0.00159 0.00159 3.04541 D13 3.08434 -0.00003 0.00000 0.00478 0.00478 3.08912 D14 -1.09829 -0.00002 0.00000 0.00625 0.00625 -1.09205 D15 0.98500 -0.00002 0.00000 0.00463 0.00463 0.98963 D16 1.05698 0.00000 0.00000 0.00201 0.00200 1.05898 D17 -3.12566 0.00001 0.00000 0.00347 0.00347 -3.12219 D18 -1.04236 0.00001 0.00000 0.00185 0.00185 -1.04051 D19 -3.03654 -0.00020 0.00000 -0.00930 -0.00928 -3.04582 D20 -0.78071 0.00001 0.00000 -0.00123 -0.00122 -0.78193 D21 1.24379 -0.00013 0.00000 -0.00308 -0.00310 1.24069 D22 0.76267 -0.00007 0.00000 -0.00921 -0.00919 0.75348 D23 3.01850 0.00013 0.00000 -0.00113 -0.00113 3.01737 D24 -1.24019 -0.00000 0.00000 -0.00299 -0.00301 -1.24320 D25 -0.98943 -0.00014 0.00000 -0.01076 -0.01075 -1.00018 D26 1.26640 0.00007 0.00000 -0.00269 -0.00269 1.26371 D27 -2.99229 -0.00007 0.00000 -0.00454 -0.00457 -2.99686 D28 2.71273 0.00009 0.00000 -0.37078 -0.37093 2.34180 D29 0.59468 -0.00001 0.00000 -0.36685 -0.36666 0.22802 D30 -1.43470 -0.00033 0.00000 -0.38325 -0.38330 -1.81799 D31 2.25117 -0.00011 0.00000 -0.15323 -0.15323 2.09794 D32 -1.90596 -0.00016 0.00000 -0.15313 -0.15313 -2.05909 D33 0.21312 -0.00012 0.00000 -0.15428 -0.15428 0.05883 D34 1.04505 0.00006 0.00000 0.00266 0.00266 1.04772 D35 -3.13655 0.00004 0.00000 -0.00088 -0.00088 -3.13743 D36 -1.03690 0.00001 0.00000 -0.00144 -0.00144 -1.03834 D37 -3.07507 0.00000 0.00000 0.00251 0.00251 -3.07256 D38 -0.97348 -0.00002 0.00000 -0.00104 -0.00104 -0.97452 D39 1.12617 -0.00005 0.00000 -0.00160 -0.00160 1.12457 D40 -1.11017 0.00002 0.00000 0.00434 0.00434 -1.10583 D41 0.99141 -0.00000 0.00000 0.00080 0.00080 0.99221 D42 3.09106 -0.00002 0.00000 0.00024 0.00024 3.09130 Item Value Threshold Converged? Maximum Force 0.001099 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.815612 0.001800 NO RMS Displacement 0.301608 0.001200 NO Predicted change in Energy=-2.051066D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292376 -0.079162 -0.141284 2 6 0 0.290715 -0.157033 1.243621 3 6 0 1.648162 -0.584932 1.405821 4 1 0 1.955878 -0.701571 2.444756 5 1 0 1.916211 -1.459732 0.810339 6 1 0 -0.033745 0.633586 1.912713 7 6 0 -1.686294 0.533867 -0.250052 8 1 0 -2.431190 -0.082088 0.254388 9 1 0 -1.710845 1.531183 0.197668 10 1 0 -1.978353 0.634251 -1.297750 11 1 0 0.417140 0.540501 -0.705575 12 1 0 -0.260342 -1.068312 -0.605633 13 1 0 2.346048 0.362948 0.965869 14 8 0 3.201987 1.385867 0.475054 15 6 0 4.240196 1.640901 1.359761 16 1 0 5.228349 1.464720 0.888395 17 6 0 4.236040 3.074132 1.912696 18 1 0 3.305079 3.276210 2.451699 19 1 0 5.072025 3.237765 2.603307 20 1 0 4.318864 3.801689 1.099770 21 1 0 4.207500 0.948092 2.227415 22 17 0 -1.075766 -1.626341 2.268186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504666 0.000000 3 C 2.532790 1.432505 0.000000 4 H 3.482763 2.124151 1.089806 0.000000 5 H 2.772979 2.127674 1.091661 1.802138 0.000000 6 H 2.189475 1.085374 2.137882 2.454448 3.065866 7 C 1.526644 2.572346 3.887445 4.696138 4.251694 8 H 2.175106 2.897061 4.268462 4.942452 4.594222 9 H 2.172591 2.819633 4.149760 4.845561 4.740936 10 H 2.165384 3.497622 4.684796 5.591864 4.898615 11 H 1.098098 2.074102 2.690727 3.719548 2.923378 12 H 1.093190 2.133971 2.814604 3.788272 2.625941 13 H 2.895260 2.138206 1.256614 1.863475 1.879125 14 O 3.838849 3.383304 2.676705 3.128883 3.140553 15 C 5.075033 4.341020 3.416884 3.447100 3.913655 16 H 5.824278 5.209271 4.157709 4.221865 4.419137 17 C 5.888009 5.143314 4.510298 4.442765 5.210828 18 H 5.560914 4.725780 4.329856 4.200373 5.201169 19 H 6.878342 6.019496 5.269708 5.025324 5.936360 20 H 6.153434 5.649616 5.144780 5.260422 5.791292 21 H 5.187954 4.186926 3.094412 2.799719 3.613270 22 Cl 2.968671 2.252969 3.041050 3.174467 3.332416 6 7 8 9 10 6 H 0.000000 7 C 2.723677 0.000000 8 H 3.001662 1.090288 0.000000 9 H 2.561196 1.093479 1.767698 0.000000 10 H 3.753474 1.092266 1.768426 1.764177 0.000000 11 H 2.658456 2.152203 3.069548 2.515078 2.469381 12 H 3.047929 2.174110 2.534729 3.083281 2.515811 13 H 2.575495 4.215147 4.850388 4.291071 4.888560 14 O 3.619772 5.014677 5.825485 4.922803 5.526634 15 C 4.425722 6.240217 6.978390 6.064437 6.837109 16 H 5.424910 7.069288 7.839841 6.973804 7.576639 17 C 4.918062 6.797387 7.560666 6.378673 7.408014 18 H 4.292052 6.303468 7.000794 5.769339 6.996640 19 H 5.773003 7.818415 8.534464 7.396409 8.467843 20 H 5.444535 6.968687 7.833366 6.505873 7.445516 21 H 4.264517 6.406733 7.001878 6.283842 7.126714 22 Cl 2.513849 3.373539 2.877025 3.828881 4.317503 11 12 13 14 15 11 H 0.000000 12 H 1.748499 0.000000 13 H 2.558503 3.363242 0.000000 14 O 3.140685 4.379339 1.421230 0.000000 15 C 4.482438 5.608694 2.318644 1.387669 0.000000 16 H 5.151956 6.226885 3.086675 2.069592 1.108905 17 C 5.278127 6.612056 3.437888 2.446695 1.536199 18 H 5.078648 6.397998 3.408009 2.736996 2.177386 19 H 6.316003 7.567941 4.286808 3.384675 2.188223 20 H 5.396116 6.898872 3.966720 2.733839 2.177795 21 H 4.809926 5.661595 2.323551 2.067237 1.110800 22 Cl 3.970796 3.038938 4.166787 5.530632 6.305518 16 17 18 19 20 16 H 0.000000 17 C 2.150367 0.000000 18 H 3.069916 1.094554 0.000000 19 H 2.471649 1.096627 1.773855 0.000000 20 H 2.516598 1.094097 1.769633 1.773665 0.000000 21 H 1.761253 2.149398 2.506950 2.476147 3.070343 22 Cl 7.155442 7.101838 6.577270 7.846475 7.741494 21 22 21 H 0.000000 22 Cl 5.877266 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410789 1.222307 0.528850 2 6 0 0.905949 -0.070635 -0.052059 3 6 0 -0.049815 -0.840906 0.686364 4 1 0 -0.287312 -1.804253 0.235545 5 1 0 0.182453 -0.944319 1.748004 6 1 0 0.762754 -0.054134 -1.127819 7 6 0 2.302200 2.064728 -0.380191 8 1 0 3.240854 1.554906 -0.598682 9 1 0 1.802638 2.277772 -1.329268 10 1 0 2.534753 3.021165 0.093299 11 1 0 0.502539 1.791250 0.768029 12 1 0 1.900271 1.024457 1.486099 13 1 0 -1.118708 -0.182931 0.626229 14 8 0 -2.360204 0.508752 0.613744 15 6 0 -3.410565 -0.347771 0.315856 16 1 0 -4.156961 -0.375936 1.135472 17 6 0 -4.152485 0.019284 -0.978258 18 1 0 -3.470552 -0.007832 -1.833993 19 1 0 -4.976376 -0.676650 -1.176924 20 1 0 -4.568573 1.028968 -0.911497 21 1 0 -3.056962 -1.395689 0.212369 22 17 0 2.797316 -1.271108 -0.291775 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3339322 0.5228732 0.4657386 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.1496236266 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.53D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.996708 -0.079484 -0.002085 -0.015824 Ang= -9.30 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9398700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1511 839. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1442 1404. Error on total polarization charges = 0.02481 SCF Done: E(RB3LYP) = -772.718017618 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000295601 0.000042315 -0.000017028 2 6 0.000536603 -0.000099513 0.000328854 3 6 -0.000289070 0.000040955 0.000615482 4 1 0.000016120 -0.000252154 -0.000036720 5 1 0.000213964 0.000157609 -0.000158229 6 1 0.000049764 0.000032063 -0.000010090 7 6 0.000007143 0.000125422 -0.000091338 8 1 0.000053187 -0.000163379 0.000109448 9 1 -0.000014408 -0.000082296 0.000007265 10 1 -0.000001689 -0.000055171 0.000011245 11 1 -0.000231385 0.000093779 -0.000352543 12 1 0.000063489 0.000053139 0.000015403 13 1 0.000161318 0.000541197 -0.000230374 14 8 -0.001121826 0.000457756 -0.001207637 15 6 -0.000052220 -0.000408480 0.000714893 16 1 0.000133816 0.000258172 0.000293882 17 6 0.000164796 -0.000745569 0.000399434 18 1 0.000041685 -0.000152809 -0.000203627 19 1 0.000048548 0.000028527 -0.000106641 20 1 -0.000019688 -0.000054828 -0.000251787 21 1 0.000110070 0.000149630 0.000131511 22 17 -0.000165816 0.000033637 0.000038597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207637 RMS 0.000314206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002766444 RMS 0.000369052 Search for a saddle point. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03836 0.00067 0.00183 0.00214 0.00290 Eigenvalues --- 0.00352 0.00574 0.01278 0.02664 0.03098 Eigenvalues --- 0.03300 0.03712 0.03823 0.04285 0.04404 Eigenvalues --- 0.04466 0.04487 0.04742 0.05023 0.05156 Eigenvalues --- 0.05848 0.06075 0.07441 0.07555 0.08050 Eigenvalues --- 0.08718 0.10095 0.10319 0.11005 0.11581 Eigenvalues --- 0.11877 0.11985 0.12364 0.12439 0.12672 Eigenvalues --- 0.14256 0.15710 0.15786 0.18816 0.18958 Eigenvalues --- 0.21151 0.23080 0.25312 0.26507 0.27056 Eigenvalues --- 0.27800 0.29899 0.31452 0.31868 0.31911 Eigenvalues --- 0.32258 0.32611 0.32670 0.32865 0.32906 Eigenvalues --- 0.33250 0.33675 0.34166 0.37004 0.39626 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.67991 0.52903 0.37885 -0.13063 0.11927 D22 D26 D2 A9 D8 1 -0.09772 0.07550 0.07281 -0.07248 0.07210 RFO step: Lambda0=1.043503789D-05 Lambda=-2.99098431D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12044659 RMS(Int)= 0.00356537 Iteration 2 RMS(Cart)= 0.00670184 RMS(Int)= 0.00001424 Iteration 3 RMS(Cart)= 0.00001596 RMS(Int)= 0.00001259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84341 0.00026 0.00000 0.00116 0.00116 2.84456 R2 2.88494 -0.00013 0.00000 -0.00000 -0.00000 2.88494 R3 2.07510 0.00008 0.00000 0.00040 0.00040 2.07551 R4 2.06583 -0.00005 0.00000 0.00004 0.00004 2.06587 R5 2.70704 -0.00057 0.00000 0.00063 0.00063 2.70767 R6 2.05106 0.00001 0.00000 0.00009 0.00009 2.05115 R7 4.25749 0.00010 0.00000 -0.01434 -0.01434 4.24315 R8 2.05944 0.00001 0.00000 -0.00008 -0.00008 2.05935 R9 2.06294 0.00000 0.00000 0.00019 0.00019 2.06313 R10 2.37466 -0.00009 0.00000 -0.00408 -0.00408 2.37057 R11 2.06035 0.00010 0.00000 -0.00001 -0.00001 2.06034 R12 2.06638 -0.00008 0.00000 -0.00023 -0.00023 2.06615 R13 2.06408 -0.00001 0.00000 -0.00007 -0.00007 2.06402 R14 2.68574 -0.00068 0.00000 0.00617 0.00617 2.69190 R15 2.62231 0.00077 0.00000 0.00278 0.00278 2.62509 R16 2.09553 -0.00005 0.00000 -0.00007 -0.00007 2.09546 R17 2.90300 -0.00093 0.00000 -0.00303 -0.00303 2.89996 R18 2.09911 0.00001 0.00000 -0.00052 -0.00052 2.09859 R19 2.06841 -0.00017 0.00000 -0.00026 -0.00026 2.06814 R20 2.07232 -0.00003 0.00000 -0.00017 -0.00017 2.07215 R21 2.06754 0.00015 0.00000 0.00063 0.00063 2.06817 A1 2.02660 -0.00014 0.00000 0.00171 0.00171 2.02831 A2 1.82533 0.00039 0.00000 0.00371 0.00371 1.82904 A3 1.91004 -0.00006 0.00000 -0.00178 -0.00178 1.90826 A4 1.90365 -0.00013 0.00000 -0.00140 -0.00140 1.90225 A5 1.93888 0.00002 0.00000 -0.00127 -0.00127 1.93761 A6 1.84771 -0.00006 0.00000 -0.00092 -0.00092 1.84679 A7 2.07932 -0.00034 0.00000 -0.00411 -0.00412 2.07521 A8 1.99748 0.00021 0.00000 -0.00008 -0.00008 1.99740 A9 1.78982 -0.00009 0.00000 0.00284 0.00284 1.79266 A10 2.01646 0.00014 0.00000 0.00100 0.00099 2.01746 A11 1.90545 0.00022 0.00000 0.00073 0.00074 1.90619 A12 1.58420 -0.00010 0.00000 0.00198 0.00198 1.58618 A13 1.99049 0.00020 0.00000 0.00227 0.00231 1.99280 A14 1.99356 -0.00008 0.00000 -0.00210 -0.00211 1.99144 A15 1.83518 -0.00008 0.00000 0.00163 0.00163 1.83681 A16 1.94435 -0.00003 0.00000 -0.00200 -0.00203 1.94232 A17 1.83142 0.00011 0.00000 0.00150 0.00149 1.83291 A18 1.85159 -0.00013 0.00000 -0.00093 -0.00094 1.85065 A19 1.94335 -0.00025 0.00000 -0.00195 -0.00195 1.94140 A20 1.93646 0.00007 0.00000 0.00083 0.00083 1.93729 A21 1.92771 0.00000 0.00000 -0.00033 -0.00033 1.92738 A22 1.88650 0.00008 0.00000 0.00002 0.00002 1.88652 A23 1.88917 0.00009 0.00000 0.00064 0.00064 1.88981 A24 1.87854 0.00003 0.00000 0.00089 0.00089 1.87944 A25 1.94195 -0.00277 0.00000 -0.04133 -0.04133 1.90062 A26 1.94603 0.00034 0.00000 0.00296 0.00296 1.94900 A27 1.98114 -0.00009 0.00000 -0.00095 -0.00094 1.98019 A28 1.94050 0.00018 0.00000 0.00054 0.00054 1.94105 A29 1.87931 -0.00036 0.00000 -0.00174 -0.00174 1.87757 A30 1.83295 0.00004 0.00000 -0.00054 -0.00054 1.83242 A31 1.87619 -0.00013 0.00000 -0.00041 -0.00041 1.87578 A32 1.93028 -0.00018 0.00000 -0.00077 -0.00078 1.92951 A33 1.94317 0.00012 0.00000 0.00180 0.00180 1.94496 A34 1.93133 -0.00033 0.00000 -0.00259 -0.00259 1.92873 A35 1.88675 0.00015 0.00000 0.00231 0.00231 1.88905 A36 1.88337 0.00016 0.00000 -0.00073 -0.00073 1.88264 A37 1.88703 0.00009 0.00000 0.00003 0.00004 1.88706 A38 3.19418 0.00134 0.00000 0.03346 0.03347 3.22764 A39 3.16978 -0.00020 0.00000 -0.00276 -0.00274 3.16704 D1 -3.02443 -0.00018 0.00000 -0.02512 -0.02512 -3.04955 D2 -0.53376 -0.00010 0.00000 -0.02946 -0.02946 -0.56321 D3 1.15358 -0.00020 0.00000 -0.02586 -0.02586 1.12772 D4 -0.92592 -0.00015 0.00000 -0.02321 -0.02321 -0.94912 D5 1.56476 -0.00007 0.00000 -0.02754 -0.02754 1.53722 D6 -3.03110 -0.00016 0.00000 -0.02394 -0.02394 -3.05504 D7 1.04701 -0.00004 0.00000 -0.02320 -0.02320 1.02380 D8 -2.74551 0.00004 0.00000 -0.02754 -0.02754 -2.77304 D9 -1.05817 -0.00006 0.00000 -0.02394 -0.02394 -1.08211 D10 -1.13828 0.00017 0.00000 0.00042 0.00042 -1.13786 D11 0.96374 0.00014 0.00000 -0.00031 -0.00032 0.96342 D12 3.04541 0.00022 0.00000 0.00112 0.00112 3.04653 D13 3.08912 -0.00015 0.00000 -0.00444 -0.00444 3.08468 D14 -1.09205 -0.00018 0.00000 -0.00518 -0.00517 -1.09722 D15 0.98963 -0.00010 0.00000 -0.00374 -0.00374 0.98589 D16 1.05898 -0.00001 0.00000 -0.00175 -0.00176 1.05722 D17 -3.12219 -0.00004 0.00000 -0.00249 -0.00249 -3.12468 D18 -1.04051 0.00004 0.00000 -0.00105 -0.00105 -1.04157 D19 -3.04582 0.00020 0.00000 0.00646 0.00647 -3.03936 D20 -0.78193 0.00027 0.00000 0.00371 0.00371 -0.77822 D21 1.24069 0.00002 0.00000 0.00252 0.00250 1.24319 D22 0.75348 0.00010 0.00000 0.01125 0.01126 0.76474 D23 3.01737 0.00017 0.00000 0.00851 0.00851 3.02588 D24 -1.24320 -0.00008 0.00000 0.00731 0.00730 -1.23590 D25 -1.00018 0.00003 0.00000 0.00804 0.00805 -0.99213 D26 1.26371 0.00010 0.00000 0.00529 0.00530 1.26901 D27 -2.99686 -0.00016 0.00000 0.00410 0.00409 -2.99277 D28 2.34180 0.00025 0.00000 0.14565 0.14558 2.48738 D29 0.22802 0.00001 0.00000 0.14091 0.14098 0.36901 D30 -1.81799 0.00034 0.00000 0.15037 0.15036 -1.66763 D31 2.09794 0.00016 0.00000 -0.00599 -0.00599 2.09195 D32 -2.05909 -0.00012 0.00000 -0.00672 -0.00672 -2.06581 D33 0.05883 -0.00021 0.00000 -0.00754 -0.00754 0.05129 D34 1.04772 -0.00009 0.00000 -0.00102 -0.00102 1.04670 D35 -3.13743 0.00005 0.00000 0.00257 0.00257 -3.13486 D36 -1.03834 0.00003 0.00000 0.00206 0.00206 -1.03628 D37 -3.07256 0.00002 0.00000 0.00086 0.00086 -3.07170 D38 -0.97452 0.00016 0.00000 0.00445 0.00445 -0.97008 D39 1.12457 0.00014 0.00000 0.00394 0.00394 1.12851 D40 -1.10583 -0.00017 0.00000 -0.00078 -0.00078 -1.10661 D41 0.99221 -0.00002 0.00000 0.00280 0.00280 0.99501 D42 3.09130 -0.00005 0.00000 0.00230 0.00230 3.09360 Item Value Threshold Converged? Maximum Force 0.002766 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.312272 0.001800 NO RMS Displacement 0.119982 0.001200 NO Predicted change in Energy=-1.552829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313571 -0.094264 -0.152598 2 6 0 0.257075 -0.098242 1.240317 3 6 0 1.630781 -0.461424 1.424844 4 1 0 1.936394 -0.536324 2.468191 5 1 0 1.939340 -1.341550 0.857299 6 1 0 -0.105624 0.702880 1.876547 7 6 0 -1.743677 0.420945 -0.293996 8 1 0 -2.450931 -0.231436 0.218755 9 1 0 -1.841690 1.425311 0.126803 10 1 0 -2.027648 0.473383 -1.347361 11 1 0 0.358875 0.554943 -0.729340 12 1 0 -0.211210 -1.091554 -0.588538 13 1 0 2.291007 0.499043 0.960887 14 8 0 3.145282 1.528377 0.471118 15 6 0 4.239109 1.646736 1.319198 16 1 0 5.192823 1.456945 0.786282 17 6 0 4.347754 3.023924 1.987429 18 1 0 3.456539 3.230988 2.587931 19 1 0 5.224665 3.083192 2.643100 20 1 0 4.433861 3.810994 1.231860 21 1 0 4.205249 0.885738 2.127284 22 17 0 -1.049119 -1.582061 2.305151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505279 0.000000 3 C 2.530540 1.432836 0.000000 4 H 3.482283 2.125959 1.089762 0.000000 5 H 2.766084 2.126625 1.091760 1.800936 0.000000 6 H 2.190002 1.085419 2.138864 2.460794 3.066014 7 C 1.526642 2.574234 3.888438 4.699890 4.242226 8 H 2.173712 2.897348 4.262383 4.939791 4.573245 9 H 2.173090 2.822400 4.159656 4.858398 4.741871 10 H 2.165120 3.498970 4.684345 5.593888 4.887894 11 H 1.098310 2.077634 2.700233 3.728758 2.934617 12 H 1.093210 2.133230 2.800661 3.776781 2.603423 13 H 2.894079 2.138157 1.254453 1.862713 1.876748 14 O 3.871130 3.402836 2.676306 3.116520 3.136863 15 C 5.091577 4.348306 3.355425 3.374675 3.798966 16 H 5.797251 5.194840 4.095857 4.172082 4.292058 17 C 6.002563 5.199977 4.454896 4.326795 5.112242 18 H 5.725516 4.810032 4.280195 4.064212 5.119090 19 H 6.970238 6.063520 5.192731 4.893283 5.793168 20 H 6.301259 5.720816 5.113517 5.163819 5.736866 21 H 5.155385 4.164494 2.989340 2.699293 3.421698 22 Cl 2.965653 2.245380 3.035231 3.167560 3.329416 6 7 8 9 10 6 H 0.000000 7 C 2.733855 0.000000 8 H 3.020213 1.090286 0.000000 9 H 2.568548 1.093357 1.767608 0.000000 10 H 3.760376 1.092231 1.768801 1.764626 0.000000 11 H 2.651093 2.151326 3.067944 2.516547 2.466596 12 H 3.050867 2.173214 2.531377 3.082983 2.514814 13 H 2.573679 4.226051 4.854929 4.316580 4.896882 14 O 3.636628 5.070870 5.871816 4.999907 5.583823 15 C 4.480871 6.316540 7.035278 6.200561 6.910828 16 H 5.461761 7.096148 7.848547 7.065429 7.593091 17 C 5.023158 7.006136 7.742590 6.657832 7.633600 18 H 4.425653 6.576024 7.245659 6.114643 7.291586 19 H 5.887739 8.016975 8.705112 7.682038 8.679339 20 H 5.539216 7.209899 8.047855 6.804056 7.716419 21 H 4.322029 6.439592 7.013935 6.392069 7.147881 22 Cl 2.508952 3.354104 2.853474 3.797059 4.303861 11 12 13 14 15 11 H 0.000000 12 H 1.748077 0.000000 13 H 2.567709 3.345417 0.000000 14 O 3.186336 4.387818 1.424495 0.000000 15 C 4.521586 5.562646 2.289254 1.389139 0.000000 16 H 5.145656 6.130950 3.060816 2.072886 1.108870 17 C 5.421058 6.660100 3.414530 2.445772 1.534595 18 H 5.268874 6.498208 3.386629 2.734348 2.175305 19 H 6.437493 7.577647 4.256056 3.385083 2.188023 20 H 5.572583 6.994677 3.954018 2.729378 2.174757 21 H 4.802533 5.548917 2.274716 2.068671 1.110526 22 Cl 3.969555 3.052233 4.158664 5.534573 6.273961 16 17 18 19 20 16 H 0.000000 17 C 2.147631 0.000000 18 H 3.067222 1.094414 0.000000 19 H 2.468495 1.096535 1.775150 0.000000 20 H 2.513187 1.094431 1.769320 1.773884 0.000000 21 H 1.760643 2.147489 2.504588 2.476708 3.067763 22 Cl 7.106642 7.102274 6.598967 7.825546 7.765312 21 22 21 H 0.000000 22 Cl 5.807758 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462737 1.240411 0.471453 2 6 0 0.916028 -0.049514 -0.079061 3 6 0 -0.096085 -0.744066 0.660024 4 1 0 -0.364240 -1.715478 0.245257 5 1 0 0.101593 -0.811539 1.731616 6 1 0 0.802029 -0.064675 -1.158371 7 6 0 2.445576 1.992339 -0.422565 8 1 0 3.363570 1.422175 -0.567210 9 1 0 2.009490 2.188829 -1.405748 10 1 0 2.706702 2.954796 0.022921 11 1 0 0.578968 1.870348 0.640024 12 1 0 1.892121 1.058807 1.460270 13 1 0 -1.129985 -0.043540 0.541835 14 8 0 -2.365080 0.662957 0.474121 15 6 0 -3.403485 -0.254588 0.376487 16 1 0 -4.111047 -0.164056 1.225458 17 6 0 -4.215096 -0.123006 -0.919258 18 1 0 -3.572903 -0.276221 -1.792102 19 1 0 -5.028734 -0.857047 -0.958823 20 1 0 -4.654261 0.876445 -0.996790 21 1 0 -3.024644 -1.297214 0.428246 22 17 0 2.746702 -1.342044 -0.219532 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3702104 0.5199555 0.4602505 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.1580224398 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.47D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999400 0.033722 -0.000117 0.007961 Ang= 3.97 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9430587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1625. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1522 201. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1475 834. Error on total polarization charges = 0.02464 SCF Done: E(RB3LYP) = -772.718179873 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034378 -0.000036853 0.000048822 2 6 0.000012161 -0.000009559 -0.000025675 3 6 -0.000182590 0.000117936 0.000183934 4 1 -0.000057058 -0.000032358 -0.000006279 5 1 0.000138503 0.000020074 -0.000055400 6 1 0.000094078 0.000060265 -0.000063036 7 6 0.000003278 -0.000027779 0.000002926 8 1 0.000029920 0.000018031 -0.000012184 9 1 0.000001591 0.000008126 0.000009816 10 1 -0.000004711 0.000007219 0.000003361 11 1 -0.000012325 0.000012367 -0.000008333 12 1 0.000016832 0.000002466 -0.000019219 13 1 0.000202077 -0.000186373 -0.000185380 14 8 0.000080516 0.000131452 0.000170547 15 6 -0.000097637 -0.000041857 0.000036731 16 1 0.000008067 0.000036466 0.000013831 17 6 -0.000154099 0.000145499 -0.000141967 18 1 0.000052082 -0.000054886 -0.000079113 19 1 -0.000008937 -0.000008924 0.000015870 20 1 0.000011186 0.000003232 0.000013101 21 1 0.000003176 -0.000044577 0.000009170 22 17 -0.000170488 -0.000119965 0.000088476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202077 RMS 0.000081830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398773 RMS 0.000091383 Search for a saddle point. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03828 0.00129 0.00188 0.00228 0.00299 Eigenvalues --- 0.00348 0.00579 0.01278 0.02663 0.03097 Eigenvalues --- 0.03306 0.03715 0.03823 0.04285 0.04404 Eigenvalues --- 0.04466 0.04487 0.04742 0.05032 0.05173 Eigenvalues --- 0.05885 0.06086 0.07446 0.07572 0.08055 Eigenvalues --- 0.08722 0.10095 0.10322 0.11021 0.11583 Eigenvalues --- 0.11877 0.11985 0.12364 0.12442 0.12675 Eigenvalues --- 0.14259 0.15710 0.15790 0.18814 0.18963 Eigenvalues --- 0.21152 0.23096 0.25313 0.26508 0.27062 Eigenvalues --- 0.27800 0.29900 0.31452 0.31868 0.31911 Eigenvalues --- 0.32259 0.32611 0.32670 0.32865 0.32907 Eigenvalues --- 0.33250 0.33675 0.34166 0.37004 0.39637 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68058 0.52793 0.37900 -0.13062 0.11950 D22 D26 A9 D2 D8 1 -0.09732 0.07538 -0.07235 0.07177 0.07124 RFO step: Lambda0=3.707154926D-07 Lambda=-3.27032624D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04938687 RMS(Int)= 0.00086270 Iteration 2 RMS(Cart)= 0.00132765 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000065 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84456 -0.00007 0.00000 -0.00014 -0.00014 2.84442 R2 2.88494 0.00000 0.00000 0.00003 0.00003 2.88496 R3 2.07551 0.00001 0.00000 -0.00003 -0.00003 2.07547 R4 2.06587 -0.00000 0.00000 -0.00001 -0.00001 2.06586 R5 2.70767 0.00001 0.00000 0.00024 0.00024 2.70791 R6 2.05115 -0.00002 0.00000 0.00000 0.00000 2.05115 R7 4.24315 0.00022 0.00000 -0.00039 -0.00039 4.24277 R8 2.05935 -0.00003 0.00000 -0.00008 -0.00008 2.05928 R9 2.06313 0.00006 0.00000 0.00007 0.00007 2.06320 R10 2.37057 0.00006 0.00000 -0.00092 -0.00092 2.36965 R11 2.06034 -0.00004 0.00000 -0.00008 -0.00008 2.06026 R12 2.06615 0.00002 0.00000 0.00005 0.00005 2.06619 R13 2.06402 -0.00001 0.00000 -0.00001 -0.00001 2.06400 R14 2.69190 0.00002 0.00000 0.00153 0.00153 2.69344 R15 2.62509 -0.00020 0.00000 -0.00035 -0.00035 2.62474 R16 2.09546 -0.00000 0.00000 0.00031 0.00031 2.09577 R17 2.89996 -0.00004 0.00000 -0.00027 -0.00027 2.89969 R18 2.09859 0.00004 0.00000 0.00013 0.00013 2.09872 R19 2.06814 -0.00010 0.00000 -0.00027 -0.00027 2.06787 R20 2.07215 0.00001 0.00000 0.00005 0.00005 2.07220 R21 2.06817 -0.00001 0.00000 -0.00006 -0.00006 2.06811 A1 2.02831 -0.00016 0.00000 -0.00039 -0.00039 2.02792 A2 1.82904 0.00005 0.00000 -0.00017 -0.00017 1.82886 A3 1.90826 0.00007 0.00000 0.00042 0.00042 1.90869 A4 1.90225 0.00001 0.00000 -0.00024 -0.00024 1.90201 A5 1.93761 0.00006 0.00000 0.00035 0.00035 1.93796 A6 1.84679 -0.00002 0.00000 0.00003 0.00003 1.84682 A7 2.07521 0.00016 0.00000 0.00041 0.00040 2.07561 A8 1.99740 -0.00007 0.00000 -0.00063 -0.00063 1.99677 A9 1.79266 -0.00009 0.00000 0.00021 0.00021 1.79287 A10 2.01746 -0.00013 0.00000 -0.00122 -0.00122 2.01624 A11 1.90619 0.00007 0.00000 0.00102 0.00102 1.90722 A12 1.58618 0.00004 0.00000 0.00085 0.00085 1.58703 A13 1.99280 -0.00010 0.00000 -0.00031 -0.00031 1.99249 A14 1.99144 0.00024 0.00000 0.00117 0.00117 1.99261 A15 1.83681 -0.00017 0.00000 -0.00181 -0.00181 1.83500 A16 1.94232 -0.00005 0.00000 0.00027 0.00027 1.94259 A17 1.83291 0.00014 0.00000 0.00094 0.00094 1.83385 A18 1.85065 -0.00008 0.00000 -0.00044 -0.00044 1.85021 A19 1.94140 -0.00001 0.00000 0.00009 0.00009 1.94149 A20 1.93729 -0.00002 0.00000 -0.00022 -0.00022 1.93706 A21 1.92738 0.00004 0.00000 0.00020 0.00020 1.92758 A22 1.88652 -0.00000 0.00000 -0.00010 -0.00010 1.88642 A23 1.88981 -0.00000 0.00000 0.00008 0.00008 1.88989 A24 1.87944 -0.00001 0.00000 -0.00005 -0.00005 1.87939 A25 1.90062 0.00021 0.00000 0.00263 0.00263 1.90325 A26 1.94900 0.00012 0.00000 0.00111 0.00111 1.95010 A27 1.98019 -0.00032 0.00000 -0.00144 -0.00144 1.97875 A28 1.94105 0.00007 0.00000 0.00034 0.00034 1.94138 A29 1.87757 0.00003 0.00000 -0.00041 -0.00041 1.87716 A30 1.83242 -0.00003 0.00000 0.00003 0.00003 1.83245 A31 1.87578 0.00015 0.00000 0.00044 0.00044 1.87622 A32 1.92951 -0.00008 0.00000 -0.00063 -0.00063 1.92888 A33 1.94496 -0.00002 0.00000 0.00014 0.00014 1.94511 A34 1.92873 0.00004 0.00000 0.00005 0.00005 1.92879 A35 1.88905 0.00003 0.00000 0.00017 0.00017 1.88922 A36 1.88264 0.00002 0.00000 0.00027 0.00027 1.88290 A37 1.88706 0.00000 0.00000 0.00002 0.00002 1.88708 A38 3.22764 -0.00040 0.00000 -0.00571 -0.00571 3.22193 A39 3.16704 -0.00017 0.00000 -0.00352 -0.00352 3.16352 D1 -3.04955 0.00010 0.00000 0.00118 0.00118 -3.04837 D2 -0.56321 -0.00000 0.00000 -0.00143 -0.00143 -0.56464 D3 1.12772 -0.00002 0.00000 -0.00054 -0.00054 1.12718 D4 -0.94912 0.00005 0.00000 0.00052 0.00052 -0.94860 D5 1.53722 -0.00005 0.00000 -0.00209 -0.00209 1.53512 D6 -3.05504 -0.00007 0.00000 -0.00120 -0.00120 -3.05624 D7 1.02380 0.00008 0.00000 0.00065 0.00065 1.02445 D8 -2.77304 -0.00002 0.00000 -0.00196 -0.00196 -2.77501 D9 -1.08211 -0.00004 0.00000 -0.00107 -0.00107 -1.08318 D10 -1.13786 -0.00001 0.00000 -0.00164 -0.00164 -1.13950 D11 0.96342 -0.00003 0.00000 -0.00185 -0.00185 0.96157 D12 3.04653 -0.00003 0.00000 -0.00193 -0.00193 3.04460 D13 3.08468 0.00002 0.00000 -0.00098 -0.00098 3.08370 D14 -1.09722 0.00000 0.00000 -0.00119 -0.00119 -1.09841 D15 0.98589 0.00001 0.00000 -0.00127 -0.00127 0.98462 D16 1.05722 0.00001 0.00000 -0.00107 -0.00107 1.05616 D17 -3.12468 -0.00001 0.00000 -0.00128 -0.00128 -3.12596 D18 -1.04157 -0.00001 0.00000 -0.00136 -0.00136 -1.04292 D19 -3.03936 -0.00007 0.00000 -0.00163 -0.00163 -3.04099 D20 -0.77822 -0.00001 0.00000 -0.00043 -0.00043 -0.77865 D21 1.24319 -0.00009 0.00000 -0.00150 -0.00150 1.24169 D22 0.76474 0.00001 0.00000 0.00078 0.00078 0.76553 D23 3.02588 0.00007 0.00000 0.00199 0.00199 3.02787 D24 -1.23590 -0.00001 0.00000 0.00092 0.00092 -1.23498 D25 -0.99213 -0.00002 0.00000 -0.00026 -0.00026 -0.99239 D26 1.26901 0.00004 0.00000 0.00094 0.00095 1.26995 D27 -2.99277 -0.00004 0.00000 -0.00012 -0.00012 -2.99289 D28 2.48738 -0.00021 0.00000 -0.06413 -0.06414 2.42324 D29 0.36901 -0.00005 0.00000 -0.06247 -0.06247 0.30654 D30 -1.66763 -0.00011 0.00000 -0.06443 -0.06443 -1.73206 D31 2.09195 0.00004 0.00000 -0.02847 -0.02847 2.06348 D32 -2.06581 -0.00006 0.00000 -0.02923 -0.02923 -2.09504 D33 0.05129 -0.00004 0.00000 -0.02943 -0.02944 0.02186 D34 1.04670 0.00001 0.00000 -0.00174 -0.00174 1.04497 D35 -3.13486 -0.00001 0.00000 -0.00185 -0.00185 -3.13672 D36 -1.03628 0.00000 0.00000 -0.00170 -0.00170 -1.03798 D37 -3.07170 -0.00003 0.00000 -0.00159 -0.00159 -3.07328 D38 -0.97008 -0.00005 0.00000 -0.00170 -0.00170 -0.97178 D39 1.12851 -0.00003 0.00000 -0.00155 -0.00155 1.12696 D40 -1.10661 0.00002 0.00000 -0.00153 -0.00153 -1.10814 D41 0.99501 -0.00000 0.00000 -0.00165 -0.00165 0.99336 D42 3.09360 0.00002 0.00000 -0.00150 -0.00150 3.09210 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.145932 0.001800 NO RMS Displacement 0.049487 0.001200 NO Predicted change in Energy=-1.641243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307977 -0.084437 -0.150356 2 6 0 0.273218 -0.120135 1.237654 3 6 0 1.642982 -0.505986 1.405739 4 1 0 1.955216 -0.601103 2.445429 5 1 0 1.935751 -1.380978 0.822049 6 1 0 -0.071389 0.676964 1.888822 7 6 0 -1.730978 0.455107 -0.271344 8 1 0 -2.444420 -0.195462 0.235010 9 1 0 -1.810116 1.452991 0.168483 10 1 0 -2.022068 0.531327 -1.321300 11 1 0 0.369726 0.564307 -0.721407 12 1 0 -0.224201 -1.075579 -0.603917 13 1 0 2.311380 0.452572 0.950942 14 8 0 3.167998 1.484495 0.468405 15 6 0 4.230246 1.640841 1.349528 16 1 0 5.203087 1.426615 0.862043 17 6 0 4.316287 3.047825 1.955773 18 1 0 3.402916 3.282838 2.510707 19 1 0 5.167286 3.137585 2.641478 20 1 0 4.433332 3.798351 1.167917 21 1 0 4.165003 0.918302 2.190421 22 17 0 -1.047994 -1.599900 2.289086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505202 0.000000 3 C 2.530885 1.432965 0.000000 4 H 3.482397 2.125834 1.089721 0.000000 5 H 2.767834 2.127550 1.091796 1.801096 0.000000 6 H 2.189510 1.085422 2.138179 2.459756 3.066226 7 C 1.526656 2.573865 3.888434 4.699411 4.244010 8 H 2.173757 2.897676 4.263085 4.940374 4.575583 9 H 2.172962 2.821016 4.158399 4.856080 4.742367 10 H 2.165268 3.498712 4.684587 5.593696 4.890316 11 H 1.098294 2.077424 2.700270 3.728379 2.935784 12 H 1.093206 2.133468 2.801701 3.778029 2.606155 13 H 2.891759 2.136423 1.253966 1.862949 1.876064 14 O 3.863524 3.397989 2.676991 3.119164 3.139177 15 C 5.081507 4.332623 3.362434 3.376844 3.830709 16 H 5.803453 5.180456 4.087163 4.143359 4.308093 17 C 5.969143 5.186335 4.480923 4.373683 5.154278 18 H 5.673670 4.795403 4.321285 4.145491 5.172554 19 H 6.939328 6.044448 5.217602 4.932912 5.845558 20 H 6.268484 5.715412 5.135165 5.208482 5.760467 21 H 5.147065 4.139095 3.000818 2.693841 3.482628 22 Cl 2.965658 2.245176 3.036166 3.168802 3.332095 6 7 8 9 10 6 H 0.000000 7 C 2.733088 0.000000 8 H 3.021175 1.090245 0.000000 9 H 2.566116 1.093381 1.767530 0.000000 10 H 3.759154 1.092223 1.768814 1.764608 0.000000 11 H 2.649635 2.151148 3.067800 2.516619 2.466098 12 H 3.050985 2.173473 2.531359 3.083082 2.515773 13 H 2.570518 4.223109 4.852849 4.312750 4.893676 14 O 3.628129 5.060319 5.863102 4.987240 5.572105 15 C 4.441167 6.290420 7.011799 6.157607 6.888816 16 H 5.425528 7.092930 7.842747 7.047463 7.600750 17 C 4.987702 6.946341 7.693315 6.578048 7.566156 18 H 4.387267 6.487891 7.174169 6.000837 7.189266 19 H 5.836511 7.954009 8.650916 7.591949 8.612955 20 H 5.527682 7.158733 8.007766 6.743902 7.651263 21 H 4.253966 6.406046 6.982018 6.330574 7.124731 22 Cl 2.509597 3.353405 2.853364 3.794461 4.304165 11 12 13 14 15 11 H 0.000000 12 H 1.748079 0.000000 13 H 2.565006 3.343951 0.000000 14 O 3.176905 4.383020 1.425307 0.000000 15 C 4.511243 5.571085 2.291921 1.388954 0.000000 16 H 5.158708 6.153493 3.052644 2.073618 1.109033 17 C 5.376848 6.646090 3.429967 2.444347 1.534451 18 H 5.199732 6.469363 3.410971 2.731341 2.174618 19 H 6.399010 7.573076 4.268888 3.384096 2.188017 20 H 5.526434 6.970452 3.967869 2.728427 2.174643 21 H 4.796685 5.572163 2.277966 2.068800 1.110595 22 Cl 3.969482 3.053361 4.157964 5.531994 6.264582 16 17 18 19 20 16 H 0.000000 17 C 2.147319 0.000000 18 H 3.066639 1.094272 0.000000 19 H 2.468823 1.096561 1.775163 0.000000 20 H 2.512212 1.094397 1.769349 1.773889 0.000000 21 H 1.760849 2.147746 2.504873 2.476538 3.067930 22 Cl 7.090293 7.105488 6.610661 7.822892 7.774513 21 22 21 H 0.000000 22 Cl 5.790200 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447178 1.236290 0.489268 2 6 0 0.911440 -0.055633 -0.067106 3 6 0 -0.081690 -0.771840 0.677293 4 1 0 -0.342295 -1.741951 0.254844 5 1 0 0.129347 -0.848280 1.745768 6 1 0 0.781869 -0.060353 -1.144756 7 6 0 2.406896 2.010873 -0.410533 8 1 0 3.331398 1.456071 -0.572163 9 1 0 1.955022 2.209086 -1.386240 10 1 0 2.659187 2.973379 0.039890 11 1 0 0.556868 1.851841 0.675535 12 1 0 1.892169 1.051391 1.470539 13 1 0 -1.124693 -0.082670 0.579217 14 8 0 -2.366013 0.615874 0.527630 15 6 0 -3.394426 -0.300042 0.346913 16 1 0 -4.107021 -0.290316 1.196658 17 6 0 -4.201486 -0.063786 -0.936588 18 1 0 -3.553222 -0.132940 -1.815453 19 1 0 -5.006705 -0.800186 -1.045146 20 1 0 -4.651371 0.933832 -0.928514 21 1 0 -3.005346 -1.339603 0.310150 22 17 0 2.757966 -1.320086 -0.246874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3613202 0.5212175 0.4624225 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.3161468392 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.47D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999922 -0.012300 -0.000214 -0.002249 Ang= -1.43 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9451875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1444. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1277 384. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1444. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1418 881. Error on total polarization charges = 0.02466 SCF Done: E(RB3LYP) = -772.718183661 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023549 -0.000024700 0.000007780 2 6 0.000006613 0.000015447 -0.000008636 3 6 -0.000092808 0.000060605 0.000160547 4 1 -0.000037166 -0.000047192 0.000002291 5 1 0.000054931 0.000027695 -0.000042163 6 1 0.000018684 0.000017485 -0.000014850 7 6 -0.000002911 -0.000004506 -0.000000465 8 1 0.000006914 -0.000011855 0.000007340 9 1 0.000002993 -0.000001387 -0.000002083 10 1 0.000000281 -0.000005956 -0.000002718 11 1 0.000007139 0.000018610 0.000000377 12 1 -0.000003846 -0.000006965 0.000000811 13 1 0.000118458 -0.000127953 -0.000123647 14 8 -0.000122220 0.000140876 0.000147686 15 6 -0.000001118 -0.000014143 -0.000017781 16 1 -0.000062196 -0.000001602 -0.000048952 17 6 0.000144180 -0.000040399 0.000030213 18 1 -0.000025040 0.000006827 -0.000033500 19 1 -0.000021510 -0.000003059 -0.000001892 20 1 0.000024524 0.000063974 -0.000034848 21 1 -0.000013065 -0.000020381 -0.000017676 22 17 -0.000026387 -0.000041421 -0.000007836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160547 RMS 0.000054278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216450 RMS 0.000053223 Search for a saddle point. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03825 -0.00061 0.00195 0.00291 0.00359 Eigenvalues --- 0.00451 0.00586 0.01280 0.02675 0.03096 Eigenvalues --- 0.03306 0.03716 0.03831 0.04285 0.04404 Eigenvalues --- 0.04466 0.04487 0.04742 0.05032 0.05173 Eigenvalues --- 0.05890 0.06091 0.07446 0.07583 0.08055 Eigenvalues --- 0.08727 0.10096 0.10322 0.11024 0.11583 Eigenvalues --- 0.11877 0.11985 0.12369 0.12446 0.12676 Eigenvalues --- 0.14258 0.15710 0.15790 0.18816 0.18969 Eigenvalues --- 0.21152 0.23112 0.25317 0.26508 0.27064 Eigenvalues --- 0.27800 0.29900 0.31452 0.31869 0.31911 Eigenvalues --- 0.32259 0.32611 0.32670 0.32866 0.32907 Eigenvalues --- 0.33250 0.33675 0.34166 0.37005 0.39637 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68092 -0.52758 -0.37894 0.13058 -0.11906 D22 D26 A9 D2 D8 1 0.09764 -0.07547 0.07221 -0.07132 -0.07070 RFO step: Lambda0=4.146692684D-09 Lambda=-6.37205203D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12038181 RMS(Int)= 0.04031424 Iteration 2 RMS(Cart)= 0.11099822 RMS(Int)= 0.00759407 Iteration 3 RMS(Cart)= 0.01759989 RMS(Int)= 0.00012553 Iteration 4 RMS(Cart)= 0.00023241 RMS(Int)= 0.00001028 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84442 -0.00001 0.00000 0.00013 0.00013 2.84455 R2 2.88496 -0.00002 0.00000 -0.00067 -0.00067 2.88429 R3 2.07547 0.00002 0.00000 0.00016 0.00016 2.07563 R4 2.06586 0.00001 0.00000 0.00005 0.00005 2.06590 R5 2.70791 -0.00004 0.00000 -0.00044 -0.00044 2.70747 R6 2.05115 -0.00000 0.00000 -0.00002 -0.00002 2.05113 R7 4.24277 0.00004 0.00000 -0.00012 -0.00012 4.24265 R8 2.05928 -0.00000 0.00000 -0.00060 -0.00060 2.05867 R9 2.06320 0.00001 0.00000 0.00061 0.00061 2.06380 R10 2.36965 0.00005 0.00000 0.00107 0.00107 2.37072 R11 2.06026 0.00000 0.00000 -0.00014 -0.00014 2.06012 R12 2.06619 -0.00000 0.00000 -0.00013 -0.00013 2.06606 R13 2.06400 0.00001 0.00000 0.00009 0.00009 2.06409 R14 2.69344 0.00003 0.00000 -0.00556 -0.00556 2.68787 R15 2.62474 -0.00004 0.00000 -0.00034 -0.00034 2.62440 R16 2.09577 -0.00003 0.00000 0.00258 0.00258 2.09835 R17 2.89969 0.00001 0.00000 -0.00277 -0.00277 2.89692 R18 2.09872 0.00000 0.00000 -0.00065 -0.00065 2.09807 R19 2.06787 0.00000 0.00000 0.00095 0.00095 2.06882 R20 2.07220 -0.00002 0.00000 -0.00072 -0.00072 2.07148 R21 2.06811 0.00007 0.00000 0.00138 0.00138 2.06949 A1 2.02792 0.00005 0.00000 0.00283 0.00283 2.03075 A2 1.82886 -0.00002 0.00000 0.00018 0.00018 1.82904 A3 1.90869 -0.00002 0.00000 -0.00210 -0.00210 1.90659 A4 1.90201 -0.00001 0.00000 -0.00006 -0.00006 1.90195 A5 1.93796 -0.00002 0.00000 -0.00086 -0.00085 1.93711 A6 1.84682 0.00001 0.00000 -0.00015 -0.00015 1.84667 A7 2.07561 -0.00015 0.00000 -0.00787 -0.00787 2.06774 A8 1.99677 0.00007 0.00000 0.00309 0.00310 1.99987 A9 1.79287 0.00000 0.00000 -0.00222 -0.00223 1.79065 A10 2.01624 0.00006 0.00000 0.00358 0.00358 2.01982 A11 1.90722 0.00005 0.00000 0.00209 0.00207 1.90928 A12 1.58703 -0.00000 0.00000 0.00362 0.00362 1.59065 A13 1.99249 0.00007 0.00000 0.00835 0.00834 2.00083 A14 1.99261 -0.00004 0.00000 -0.00681 -0.00681 1.98580 A15 1.83500 -0.00002 0.00000 0.00070 0.00065 1.83565 A16 1.94259 -0.00001 0.00000 -0.00056 -0.00055 1.94203 A17 1.83385 0.00006 0.00000 0.00944 0.00939 1.84324 A18 1.85021 -0.00005 0.00000 -0.01123 -0.01127 1.83895 A19 1.94149 -0.00001 0.00000 -0.00167 -0.00168 1.93981 A20 1.93706 0.00000 0.00000 0.00064 0.00064 1.93771 A21 1.92758 -0.00001 0.00000 -0.00066 -0.00066 1.92692 A22 1.88642 0.00001 0.00000 0.00078 0.00078 1.88720 A23 1.88989 0.00001 0.00000 0.00079 0.00079 1.89068 A24 1.87939 0.00000 0.00000 0.00022 0.00022 1.87961 A25 1.90325 0.00007 0.00000 -0.00006 -0.00006 1.90320 A26 1.95010 -0.00009 0.00000 0.00522 0.00522 1.95532 A27 1.97875 0.00019 0.00000 -0.00168 -0.00168 1.97707 A28 1.94138 -0.00009 0.00000 -0.00383 -0.00383 1.93755 A29 1.87716 -0.00007 0.00000 -0.00180 -0.00180 1.87536 A30 1.83245 0.00002 0.00000 0.00084 0.00085 1.83330 A31 1.87622 0.00003 0.00000 0.00137 0.00136 1.87758 A32 1.92888 -0.00002 0.00000 -0.00458 -0.00458 1.92430 A33 1.94511 0.00000 0.00000 -0.00012 -0.00012 1.94498 A34 1.92879 0.00003 0.00000 0.00571 0.00572 1.93450 A35 1.88922 0.00001 0.00000 0.00342 0.00342 1.89264 A36 1.88290 -0.00001 0.00000 -0.00296 -0.00295 1.87995 A37 1.88708 -0.00001 0.00000 -0.00155 -0.00155 1.88552 A38 3.22193 -0.00014 0.00000 0.00852 0.00853 3.23046 A39 3.16352 0.00003 0.00000 -0.00844 -0.00844 3.15508 D1 -3.04837 -0.00001 0.00000 -0.01259 -0.01258 -3.06095 D2 -0.56464 -0.00002 0.00000 -0.01281 -0.01281 -0.57745 D3 1.12718 0.00000 0.00000 -0.00890 -0.00891 1.11827 D4 -0.94860 -0.00000 0.00000 -0.01086 -0.01085 -0.95946 D5 1.53512 -0.00001 0.00000 -0.01108 -0.01107 1.52405 D6 -3.05624 0.00001 0.00000 -0.00717 -0.00718 -3.06342 D7 1.02445 -0.00001 0.00000 -0.01185 -0.01185 1.01261 D8 -2.77501 -0.00001 0.00000 -0.01207 -0.01207 -2.78707 D9 -1.08318 0.00001 0.00000 -0.00816 -0.00817 -1.09135 D10 -1.13950 0.00000 0.00000 0.00338 0.00338 -1.13612 D11 0.96157 0.00001 0.00000 0.00367 0.00367 0.96524 D12 3.04460 0.00001 0.00000 0.00393 0.00393 3.04853 D13 3.08370 -0.00000 0.00000 0.00135 0.00135 3.08505 D14 -1.09841 0.00000 0.00000 0.00164 0.00164 -1.09677 D15 0.98462 0.00000 0.00000 0.00190 0.00190 0.98652 D16 1.05616 -0.00000 0.00000 0.00205 0.00205 1.05821 D17 -3.12596 0.00000 0.00000 0.00234 0.00234 -3.12362 D18 -1.04292 0.00000 0.00000 0.00260 0.00260 -1.04032 D19 -3.04099 0.00005 0.00000 0.01420 0.01421 -3.02677 D20 -0.77865 0.00006 0.00000 0.01485 0.01484 -0.76381 D21 1.24169 -0.00005 0.00000 -0.00183 -0.00183 1.23986 D22 0.76553 0.00005 0.00000 0.01466 0.01468 0.78021 D23 3.02787 0.00006 0.00000 0.01532 0.01531 3.04317 D24 -1.23498 -0.00004 0.00000 -0.00136 -0.00136 -1.23634 D25 -0.99239 -0.00001 0.00000 0.00758 0.00759 -0.98480 D26 1.26995 0.00000 0.00000 0.00823 0.00821 1.27817 D27 -2.99289 -0.00010 0.00000 -0.00845 -0.00846 -3.00135 D28 2.42324 0.00022 0.00000 -0.05483 -0.05482 2.36842 D29 0.30654 0.00012 0.00000 -0.06763 -0.06763 0.23892 D30 -1.73206 0.00010 0.00000 -0.06501 -0.06502 -1.79707 D31 2.06348 -0.00012 0.00000 -0.42193 -0.42193 1.64155 D32 -2.09504 -0.00014 0.00000 -0.42159 -0.42159 -2.51663 D33 0.02186 -0.00003 0.00000 -0.42385 -0.42384 -0.40199 D34 1.04497 0.00000 0.00000 -0.04500 -0.04500 0.99996 D35 -3.13672 0.00001 0.00000 -0.04385 -0.04385 3.10262 D36 -1.03798 0.00001 0.00000 -0.04204 -0.04204 -1.08002 D37 -3.07328 -0.00004 0.00000 -0.04077 -0.04077 -3.11406 D38 -0.97178 -0.00003 0.00000 -0.03962 -0.03962 -1.01140 D39 1.12696 -0.00003 0.00000 -0.03781 -0.03781 1.08915 D40 -1.10814 -0.00003 0.00000 -0.04000 -0.04000 -1.14814 D41 0.99336 -0.00003 0.00000 -0.03885 -0.03885 0.95451 D42 3.09210 -0.00002 0.00000 -0.03704 -0.03704 3.05506 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.812992 0.001800 NO RMS Displacement 0.240149 0.001200 NO Predicted change in Energy=-2.720575D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330659 -0.049270 -0.157316 2 6 0 0.259962 -0.214546 1.217344 3 6 0 1.644213 -0.567088 1.328156 4 1 0 1.978747 -0.780393 2.342743 5 1 0 1.955645 -1.351596 0.635136 6 1 0 -0.106487 0.493046 1.954326 7 6 0 -1.777649 0.432319 -0.219625 8 1 0 -2.455989 -0.303710 0.212327 9 1 0 -1.902311 1.371398 0.326197 10 1 0 -2.076171 0.608261 -1.255474 11 1 0 0.313408 0.690049 -0.652311 12 1 0 -0.202818 -0.978747 -0.718459 13 1 0 2.273702 0.458580 0.973764 14 8 0 3.093193 1.564130 0.614173 15 6 0 4.116513 1.691206 1.544421 16 1 0 5.039919 1.165329 1.222308 17 6 0 4.494552 3.148360 1.833944 18 1 0 3.618966 3.704755 2.183663 19 1 0 5.276215 3.214965 2.599565 20 1 0 4.863549 3.642313 0.928875 21 1 0 3.837875 1.218944 2.509813 22 17 0 -0.999092 -1.851762 2.097593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505271 0.000000 3 C 2.524853 1.432730 0.000000 4 H 3.481120 2.130945 1.089404 0.000000 5 H 2.747948 2.123014 1.092117 1.800758 0.000000 6 H 2.191664 1.085409 2.140309 2.474008 3.065184 7 C 1.526300 2.575883 3.886332 4.706051 4.224980 8 H 2.172189 2.897309 4.257475 4.942953 4.554047 9 H 2.173056 2.825737 4.164071 4.874349 4.732226 10 H 2.164511 3.499908 4.679513 5.596238 4.865283 11 H 1.098378 2.077681 2.696976 3.729062 2.919379 12 H 1.093230 2.132018 2.787403 3.764243 2.574917 13 H 2.884433 2.137189 1.254530 1.869801 1.868841 14 O 3.862774 3.399221 2.674211 3.118771 3.129843 15 C 5.069764 4.314146 3.355433 3.363951 3.841197 16 H 5.676418 4.975145 3.813567 3.796312 4.023982 17 C 6.121488 5.442526 4.710075 4.692893 5.304036 18 H 5.930634 5.251438 4.783323 4.778302 5.543578 19 H 7.049302 6.231763 5.395539 5.186727 5.978181 20 H 6.464317 6.012619 5.314377 5.466391 5.786304 21 H 5.108682 4.065321 3.065678 2.735255 3.696605 22 Cl 2.963173 2.245113 3.038007 3.174186 3.334579 6 7 8 9 10 6 H 0.000000 7 C 2.742724 0.000000 8 H 3.031425 1.090168 0.000000 9 H 2.578234 1.093313 1.767912 0.000000 10 H 3.767723 1.092270 1.769292 1.764735 0.000000 11 H 2.647579 2.150852 3.066711 2.516173 2.465884 12 H 3.052741 2.172564 2.529588 3.082656 2.513251 13 H 2.574488 4.223543 4.850861 4.323386 4.890122 14 O 3.630590 5.069648 5.868878 5.007509 5.579569 15 C 4.408780 6.279953 6.996567 6.149195 6.881970 16 H 5.241499 7.006834 7.704984 7.002860 7.555691 17 C 5.313638 7.136844 7.928206 6.808139 7.692269 18 H 4.924091 6.753376 7.540493 6.275287 7.338291 19 H 6.066190 8.089991 8.824225 7.752301 8.701368 20 H 5.972494 7.465161 8.346267 7.162201 7.882674 21 H 4.048888 6.293070 6.870928 6.143384 7.037490 22 Cl 2.513045 3.345546 2.841345 3.787138 4.295913 11 12 13 14 15 11 H 0.000000 12 H 1.748069 0.000000 13 H 2.557430 3.326060 0.000000 14 O 3.177295 4.371021 1.422362 0.000000 15 C 4.504615 5.559307 2.289317 1.388774 0.000000 16 H 5.106857 5.987481 2.865873 2.078127 1.110397 17 C 5.450387 6.753744 3.592632 2.441604 1.532982 18 H 5.296972 6.705485 3.716348 2.705920 2.170383 19 H 6.448205 7.656128 4.388162 3.381215 2.186339 20 H 5.649760 7.052373 4.104324 2.748097 2.178021 21 H 4.764517 5.619501 2.320396 2.065709 1.110248 22 Cl 3.968052 3.053908 4.160752 5.533142 6.247243 16 17 18 19 20 16 H 0.000000 17 C 2.145678 0.000000 18 H 3.064636 1.094774 0.000000 19 H 2.480661 1.096178 1.777454 0.000000 20 H 2.500532 1.095125 1.768439 1.773168 0.000000 21 H 1.762229 2.147246 2.516654 2.461904 3.069867 22 Cl 6.807248 7.433092 7.225562 8.081038 8.119195 21 22 21 H 0.000000 22 Cl 5.744164 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435228 1.224732 0.511947 2 6 0 0.947073 -0.064827 -0.091860 3 6 0 -0.037006 -0.823546 0.621336 4 1 0 -0.262974 -1.796616 0.186740 5 1 0 0.160363 -0.904208 1.692437 6 1 0 0.834719 -0.043996 -1.171238 7 6 0 2.400303 2.047798 -0.337043 8 1 0 3.341156 1.518178 -0.487919 9 1 0 1.971249 2.265510 -1.318801 10 1 0 2.617148 3.001444 0.149363 11 1 0 0.525114 1.813306 0.690013 12 1 0 1.857341 1.022816 1.499976 13 1 0 -1.096213 -0.157840 0.527741 14 8 0 -2.357997 0.496195 0.470696 15 6 0 -3.341765 -0.441182 0.183961 16 1 0 -3.819847 -0.838057 1.104238 17 6 0 -4.457069 0.106424 -0.713959 18 1 0 -4.037206 0.485832 -1.651132 19 1 0 -5.195373 -0.667740 -0.953090 20 1 0 -4.980479 0.934283 -0.224071 21 1 0 -2.909573 -1.329735 -0.322333 22 17 0 2.833998 -1.268772 -0.266693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4871593 0.5042717 0.4459283 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.0383404711 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.37D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999390 -0.034235 -0.004812 -0.004943 Ang= -4.00 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9303363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1116 817. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1114 291. Error on total polarization charges = 0.02473 SCF Done: E(RB3LYP) = -772.717894040 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027484 0.000339352 -0.000212180 2 6 0.000740069 -0.000027787 -0.000394595 3 6 -0.001236697 -0.000841857 -0.000888734 4 1 -0.000098951 0.000667732 0.000160457 5 1 0.000263859 -0.000170245 0.000286805 6 1 -0.000165682 -0.000223117 0.000099643 7 6 -0.000000303 -0.000009760 0.000024982 8 1 -0.000144524 0.000076130 -0.000014120 9 1 -0.000031528 0.000022120 0.000045905 10 1 -0.000041410 0.000012062 0.000030800 11 1 -0.000050859 0.000046887 0.000040180 12 1 -0.000043240 -0.000016079 0.000003675 13 1 0.001113232 0.000228505 0.000855894 14 8 0.000145555 0.000882100 -0.001128987 15 6 0.000062678 -0.001005174 0.000419112 16 1 -0.000060600 0.000177561 0.000072193 17 6 -0.000907232 0.000509784 -0.000791480 18 1 0.000473225 -0.000007618 0.000453724 19 1 -0.000059642 -0.000080062 0.000029357 20 1 -0.000215688 -0.000440008 0.000154153 21 1 0.000386022 0.000110845 0.000362442 22 17 -0.000100798 -0.000251370 0.000390775 ------------------------------------------------------------------- Cartesian Forces: Max 0.001236697 RMS 0.000442892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001129893 RMS 0.000304619 Search for a saddle point. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03824 0.00061 0.00195 0.00298 0.00359 Eigenvalues --- 0.00450 0.00587 0.01280 0.02686 0.03098 Eigenvalues --- 0.03306 0.03716 0.03837 0.04285 0.04406 Eigenvalues --- 0.04466 0.04487 0.04744 0.05032 0.05173 Eigenvalues --- 0.05897 0.06110 0.07449 0.07585 0.08059 Eigenvalues --- 0.08733 0.10098 0.10322 0.11028 0.11584 Eigenvalues --- 0.11877 0.11985 0.12383 0.12450 0.12680 Eigenvalues --- 0.14261 0.15710 0.15804 0.18819 0.18978 Eigenvalues --- 0.21152 0.23136 0.25322 0.26509 0.27065 Eigenvalues --- 0.27801 0.29902 0.31452 0.31869 0.31911 Eigenvalues --- 0.32259 0.32611 0.32670 0.32867 0.32907 Eigenvalues --- 0.33251 0.33675 0.34166 0.37006 0.39637 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68107 -0.52742 -0.37884 0.13055 -0.11947 D22 D26 A9 D2 D8 1 0.09725 -0.07549 0.07222 -0.07111 -0.07051 RFO step: Lambda0=3.394493215D-06 Lambda=-2.70022579D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11509068 RMS(Int)= 0.00849793 Iteration 2 RMS(Cart)= 0.01890669 RMS(Int)= 0.00013403 Iteration 3 RMS(Cart)= 0.00022459 RMS(Int)= 0.00000821 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84455 0.00028 0.00000 -0.00059 -0.00059 2.84396 R2 2.88429 0.00023 0.00000 0.00061 0.00061 2.88490 R3 2.07563 -0.00001 0.00000 0.00002 0.00002 2.07566 R4 2.06590 0.00001 0.00000 -0.00000 -0.00000 2.06590 R5 2.70747 -0.00013 0.00000 0.00021 0.00021 2.70767 R6 2.05113 -0.00002 0.00000 -0.00001 -0.00001 2.05111 R7 4.24265 0.00039 0.00000 0.00332 0.00332 4.24597 R8 2.05867 -0.00001 0.00000 0.00044 0.00044 2.05911 R9 2.06380 0.00001 0.00000 -0.00046 -0.00046 2.06334 R10 2.37072 0.00064 0.00000 -0.00211 -0.00211 2.36861 R11 2.06012 0.00003 0.00000 0.00015 0.00015 2.06027 R12 2.06606 0.00005 0.00000 0.00014 0.00014 2.06620 R13 2.06409 -0.00001 0.00000 -0.00007 -0.00007 2.06402 R14 2.68787 0.00011 0.00000 0.01055 0.01055 2.69843 R15 2.62440 0.00018 0.00000 0.00018 0.00018 2.62458 R16 2.09835 -0.00015 0.00000 -0.00151 -0.00151 2.09683 R17 2.89692 -0.00023 0.00000 0.00159 0.00159 2.89851 R18 2.09807 0.00017 0.00000 0.00077 0.00077 2.09884 R19 2.06882 -0.00024 0.00000 -0.00086 -0.00086 2.06796 R20 2.07148 -0.00002 0.00000 0.00056 0.00056 2.07203 R21 2.06949 -0.00040 0.00000 -0.00138 -0.00138 2.06811 A1 2.03075 -0.00014 0.00000 -0.00244 -0.00245 2.02830 A2 1.82904 0.00004 0.00000 -0.00127 -0.00128 1.82777 A3 1.90659 0.00007 0.00000 0.00226 0.00226 1.90885 A4 1.90195 -0.00003 0.00000 0.00027 0.00027 1.90221 A5 1.93711 0.00006 0.00000 0.00089 0.00089 1.93799 A6 1.84667 0.00001 0.00000 0.00039 0.00040 1.84707 A7 2.06774 0.00090 0.00000 0.00768 0.00767 2.07542 A8 1.99987 -0.00051 0.00000 -0.00296 -0.00295 1.99691 A9 1.79065 0.00021 0.00000 0.00305 0.00305 1.79370 A10 2.01982 -0.00029 0.00000 -0.00325 -0.00326 2.01656 A11 1.90928 -0.00048 0.00000 -0.00307 -0.00310 1.90618 A12 1.59065 -0.00003 0.00000 -0.00376 -0.00377 1.58688 A13 2.00083 -0.00049 0.00000 -0.00795 -0.00795 1.99287 A14 1.98580 0.00051 0.00000 0.00661 0.00661 1.99241 A15 1.83565 0.00042 0.00000 0.00112 0.00109 1.83674 A16 1.94203 0.00003 0.00000 0.00089 0.00090 1.94293 A17 1.84324 -0.00039 0.00000 -0.00791 -0.00795 1.83529 A18 1.83895 -0.00011 0.00000 0.00744 0.00740 1.84635 A19 1.93981 0.00022 0.00000 0.00148 0.00148 1.94130 A20 1.93771 -0.00003 0.00000 -0.00059 -0.00059 1.93712 A21 1.92692 0.00003 0.00000 0.00058 0.00058 1.92749 A22 1.88720 -0.00010 0.00000 -0.00072 -0.00072 1.88648 A23 1.89068 -0.00011 0.00000 -0.00062 -0.00062 1.89005 A24 1.87961 -0.00002 0.00000 -0.00021 -0.00021 1.87940 A25 1.90320 -0.00030 0.00000 -0.00236 -0.00236 1.90084 A26 1.95532 0.00022 0.00000 -0.00265 -0.00265 1.95267 A27 1.97707 -0.00113 0.00000 -0.00089 -0.00089 1.97618 A28 1.93755 0.00091 0.00000 0.00477 0.00477 1.94232 A29 1.87536 0.00029 0.00000 0.00060 0.00060 1.87596 A30 1.83330 -0.00009 0.00000 -0.00073 -0.00072 1.83257 A31 1.87758 -0.00015 0.00000 -0.00116 -0.00116 1.87642 A32 1.92430 0.00053 0.00000 0.00442 0.00442 1.92872 A33 1.94498 -0.00019 0.00000 -0.00060 -0.00060 1.94438 A34 1.93450 -0.00046 0.00000 -0.00464 -0.00464 1.92986 A35 1.89264 -0.00029 0.00000 -0.00347 -0.00347 1.88917 A36 1.87995 0.00015 0.00000 0.00305 0.00305 1.88300 A37 1.88552 0.00026 0.00000 0.00132 0.00131 1.88684 A38 3.23046 -0.00108 0.00000 -0.01264 -0.01264 3.21782 A39 3.15508 -0.00000 0.00000 0.00372 0.00372 3.15880 D1 -3.06095 0.00008 0.00000 0.00848 0.00849 -3.05246 D2 -0.57745 0.00010 0.00000 0.00924 0.00924 -0.56821 D3 1.11827 0.00002 0.00000 0.00563 0.00562 1.12389 D4 -0.95946 -0.00001 0.00000 0.00644 0.00645 -0.95301 D5 1.52405 0.00001 0.00000 0.00720 0.00720 1.53125 D6 -3.06342 -0.00007 0.00000 0.00359 0.00358 -3.05984 D7 1.01261 0.00005 0.00000 0.00725 0.00726 1.01986 D8 -2.78707 0.00007 0.00000 0.00801 0.00801 -2.77906 D9 -1.09135 -0.00001 0.00000 0.00440 0.00439 -1.08697 D10 -1.13612 -0.00003 0.00000 -0.00246 -0.00246 -1.13859 D11 0.96524 -0.00003 0.00000 -0.00277 -0.00277 0.96247 D12 3.04853 -0.00006 0.00000 -0.00304 -0.00304 3.04550 D13 3.08505 0.00003 0.00000 0.00059 0.00059 3.08563 D14 -1.09677 0.00003 0.00000 0.00028 0.00028 -1.09650 D15 0.98652 0.00001 0.00000 0.00001 0.00001 0.98653 D16 1.05821 0.00001 0.00000 -0.00056 -0.00056 1.05765 D17 -3.12362 0.00001 0.00000 -0.00087 -0.00087 -3.12449 D18 -1.04032 -0.00002 0.00000 -0.00114 -0.00114 -1.04146 D19 -3.02677 -0.00043 0.00000 -0.01571 -0.01569 -3.04246 D20 -0.76381 -0.00036 0.00000 -0.01562 -0.01564 -0.77945 D21 1.23986 0.00003 0.00000 -0.00266 -0.00266 1.23720 D22 0.78021 -0.00038 0.00000 -0.01664 -0.01663 0.76358 D23 3.04317 -0.00030 0.00000 -0.01656 -0.01657 3.02660 D24 -1.23634 0.00008 0.00000 -0.00360 -0.00360 -1.23994 D25 -0.98480 0.00006 0.00000 -0.00894 -0.00893 -0.99373 D26 1.27817 0.00014 0.00000 -0.00886 -0.00888 1.26929 D27 -3.00135 0.00052 0.00000 0.00410 0.00410 -2.99725 D28 2.36842 -0.00034 0.00000 0.04429 0.04429 2.41271 D29 0.23892 0.00024 0.00000 0.05630 0.05631 0.29523 D30 -1.79707 0.00018 0.00000 0.05314 0.05314 -1.74394 D31 1.64155 0.00052 0.00000 0.22214 0.22213 1.86369 D32 -2.51663 0.00023 0.00000 0.22026 0.22026 -2.29637 D33 -0.40199 -0.00009 0.00000 0.22163 0.22164 -0.18035 D34 0.99996 0.00043 0.00000 0.03629 0.03629 1.03625 D35 3.10262 0.00030 0.00000 0.03449 0.03449 3.13711 D36 -1.08002 0.00019 0.00000 0.03261 0.03262 -1.04741 D37 -3.11406 0.00015 0.00000 0.03274 0.03274 -3.08132 D38 -1.01140 0.00003 0.00000 0.03094 0.03094 -0.98046 D39 1.08915 -0.00008 0.00000 0.02906 0.02907 1.11821 D40 -1.14814 0.00011 0.00000 0.03164 0.03164 -1.11650 D41 0.95451 -0.00001 0.00000 0.02985 0.02984 0.98435 D42 3.05506 -0.00012 0.00000 0.02797 0.02797 3.08303 Item Value Threshold Converged? Maximum Force 0.001130 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.450078 0.001800 NO RMS Displacement 0.130071 0.001200 NO Predicted change in Energy=-1.557886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318070 -0.068637 -0.156703 2 6 0 0.263287 -0.170198 1.227715 3 6 0 1.639342 -0.541135 1.375714 4 1 0 1.953890 -0.686318 2.408811 5 1 0 1.946689 -1.378310 0.745746 6 1 0 -0.095374 0.583692 1.921335 7 6 0 -1.751974 0.446954 -0.249785 8 1 0 -2.451658 -0.245480 0.218851 9 1 0 -1.852163 1.417134 0.244390 10 1 0 -2.044173 0.574989 -1.294387 11 1 0 0.346596 0.625652 -0.688344 12 1 0 -0.213063 -1.030532 -0.665503 13 1 0 2.292781 0.448644 0.970251 14 8 0 3.129156 1.523814 0.541865 15 6 0 4.181173 1.660409 1.438281 16 1 0 5.138467 1.296933 1.010870 17 6 0 4.401173 3.107466 1.896805 18 1 0 3.501692 3.496210 2.383986 19 1 0 5.234288 3.180257 2.605942 20 1 0 4.625377 3.752093 1.041300 21 1 0 4.019285 1.042825 2.347095 22 17 0 -1.031438 -1.729921 2.196926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504959 0.000000 3 C 2.530419 1.432839 0.000000 4 H 3.482125 2.125914 1.089637 0.000000 5 H 2.767452 2.127362 1.091872 1.801302 0.000000 6 H 2.189376 1.085402 2.138265 2.459683 3.066183 7 C 1.526623 2.573938 3.888392 4.699561 4.242968 8 H 2.173594 2.897308 4.261693 4.939546 4.572349 9 H 2.172978 2.821645 4.159967 4.857496 4.743115 10 H 2.165181 3.498667 4.684385 5.593665 4.889223 11 H 1.098390 2.076439 2.700541 3.727872 2.938158 12 H 1.093228 2.133391 2.799550 3.776980 2.603286 13 H 2.890355 2.137312 1.253413 1.863448 1.872950 14 O 3.860993 3.399011 2.679340 3.122727 3.140402 15 C 5.077082 4.329584 3.363274 3.377846 3.834884 16 H 5.744720 5.095771 3.969317 4.003630 4.173088 17 C 6.047792 5.320984 4.605598 4.543582 5.241338 18 H 5.809803 5.026608 4.559069 4.459803 5.372412 19 H 7.001157 6.151091 5.318445 5.074472 5.920234 20 H 6.361671 5.869153 5.240233 5.357837 5.795150 21 H 5.130010 4.102678 3.019377 2.694365 3.566773 22 Cl 2.967883 2.246868 3.036556 3.169573 3.331485 6 7 8 9 10 6 H 0.000000 7 C 2.734371 0.000000 8 H 3.022921 1.090249 0.000000 9 H 2.567699 1.093388 1.767578 0.000000 10 H 3.760155 1.092230 1.768928 1.764628 0.000000 11 H 2.647173 2.151340 3.067915 2.516144 2.466908 12 H 3.051442 2.173484 2.531738 3.083119 2.515186 13 H 2.574118 4.224753 4.853464 4.318033 4.894254 14 O 3.631027 5.060807 5.863465 4.991334 5.570945 15 C 4.436385 6.286834 7.008129 6.155137 6.884806 16 H 5.360107 7.056195 7.785649 7.033552 7.577977 17 C 5.156450 7.038991 7.811471 6.685201 7.624935 18 H 4.651418 6.620855 7.357338 6.128964 7.267777 19 H 5.967925 8.027078 8.746865 7.674850 8.658867 20 H 5.753148 7.298045 8.169543 6.931495 7.748053 21 H 4.162030 6.356594 6.932695 6.247830 7.088356 22 Cl 2.510971 3.353260 2.851906 3.793408 4.304360 11 12 13 14 15 11 H 0.000000 12 H 1.748338 0.000000 13 H 2.563183 3.338100 0.000000 14 O 3.172184 4.376397 1.427946 0.000000 15 C 4.505245 5.565643 2.292041 1.388870 0.000000 16 H 5.128350 6.071754 2.969709 2.075758 1.109597 17 C 5.411284 6.706685 3.517550 2.441689 1.533825 18 H 5.256800 6.602286 3.570402 2.724433 2.173987 19 H 6.424006 7.622777 4.334704 3.381686 2.186875 20 H 5.574430 7.014070 4.044605 2.730080 2.174869 21 H 4.782946 5.593508 2.286825 2.069429 1.110658 22 Cl 3.971459 3.058167 4.159485 5.535031 6.264280 16 17 18 19 20 16 H 0.000000 17 C 2.146279 0.000000 18 H 3.066153 1.094318 0.000000 19 H 2.469888 1.096473 1.775099 0.000000 20 H 2.508385 1.094395 1.769449 1.773661 0.000000 21 H 1.761430 2.147404 2.507660 2.472215 3.067993 22 Cl 6.973973 7.280361 6.920745 7.970977 7.961628 21 22 21 H 0.000000 22 Cl 5.763721 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439273 1.229419 0.507947 2 6 0 0.931403 -0.060160 -0.078533 3 6 0 -0.055237 -0.808054 0.642732 4 1 0 -0.296415 -1.773394 0.198594 5 1 0 0.148542 -0.902446 1.711258 6 1 0 0.811740 -0.046030 -1.157225 7 6 0 2.397287 2.036092 -0.365016 8 1 0 3.332226 1.498808 -0.525817 9 1 0 1.954063 2.246120 -1.342226 10 1 0 2.628889 2.993499 0.106893 11 1 0 0.536184 1.826440 0.693571 12 1 0 1.874764 1.033769 1.491419 13 1 0 -1.108612 -0.134491 0.554645 14 8 0 -2.361308 0.549093 0.504687 15 6 0 -3.371384 -0.377914 0.282509 16 1 0 -3.977860 -0.555224 1.194624 17 6 0 -4.334223 0.033553 -0.838320 18 1 0 -3.793002 0.162090 -1.780705 19 1 0 -5.115660 -0.720230 -0.991361 20 1 0 -4.820756 0.983880 -0.597771 21 1 0 -2.954565 -1.372471 0.016655 22 17 0 2.801660 -1.291217 -0.265763 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4189774 0.5118442 0.4535078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.4782212279 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.43D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.014763 0.002154 0.002135 Ang= 1.73 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9345675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1495 925. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1539 176. Error on total polarization charges = 0.02470 SCF Done: E(RB3LYP) = -772.718111506 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007340 -0.000011338 -0.000019478 2 6 0.000030434 0.000024586 0.000043990 3 6 0.000006821 0.000073815 0.000040537 4 1 -0.000006670 -0.000021588 0.000006740 5 1 0.000033772 0.000022940 0.000016006 6 1 -0.000008044 -0.000002553 0.000009313 7 6 -0.000001330 0.000014946 -0.000003258 8 1 -0.000001770 -0.000013449 0.000009925 9 1 0.000000777 -0.000010361 0.000003196 10 1 0.000000280 -0.000003926 0.000003438 11 1 -0.000038994 0.000006857 -0.000007002 12 1 0.000000552 -0.000006972 0.000004762 13 1 0.000012893 -0.000014613 -0.000087236 14 8 -0.000071436 -0.000045089 0.000120577 15 6 0.000112109 0.000009319 -0.000134242 16 1 0.000048627 0.000060161 0.000002860 17 6 -0.000081916 -0.000068131 0.000074859 18 1 -0.000043538 0.000000396 0.000056355 19 1 0.000016436 0.000001285 -0.000036105 20 1 -0.000010801 -0.000021594 0.000004761 21 1 -0.000038370 -0.000024644 -0.000062575 22 17 0.000032827 0.000029952 -0.000047423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134242 RMS 0.000042088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318654 RMS 0.000057392 Search for a saddle point. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03824 0.00002 0.00195 0.00294 0.00312 Eigenvalues --- 0.00361 0.00583 0.01280 0.02673 0.03095 Eigenvalues --- 0.03303 0.03716 0.03836 0.04285 0.04406 Eigenvalues --- 0.04466 0.04487 0.04714 0.05032 0.05164 Eigenvalues --- 0.05898 0.06105 0.07449 0.07584 0.08049 Eigenvalues --- 0.08731 0.10098 0.10319 0.11027 0.11583 Eigenvalues --- 0.11877 0.11985 0.12377 0.12449 0.12676 Eigenvalues --- 0.14260 0.15710 0.15806 0.18809 0.18969 Eigenvalues --- 0.21153 0.23133 0.25319 0.26508 0.27064 Eigenvalues --- 0.27800 0.29903 0.31452 0.31868 0.31911 Eigenvalues --- 0.32259 0.32611 0.32670 0.32867 0.32907 Eigenvalues --- 0.33250 0.33675 0.34166 0.37005 0.39635 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68087 -0.52764 -0.37887 0.13056 -0.11935 D22 D26 A9 D2 D8 1 0.09738 -0.07556 0.07227 -0.07109 -0.07047 RFO step: Lambda0=4.810791581D-09 Lambda=-3.24100493D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16411195 RMS(Int)= 0.06019183 Iteration 2 RMS(Cart)= 0.11767807 RMS(Int)= 0.02466314 Iteration 3 RMS(Cart)= 0.07851005 RMS(Int)= 0.00262652 Iteration 4 RMS(Cart)= 0.00360605 RMS(Int)= 0.00000697 Iteration 5 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000584 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84396 0.00004 0.00000 0.00142 0.00142 2.84538 R2 2.88490 -0.00001 0.00000 0.00007 0.00007 2.88497 R3 2.07566 -0.00002 0.00000 -0.00062 -0.00062 2.07503 R4 2.06590 0.00001 0.00000 -0.00005 -0.00005 2.06585 R5 2.70767 -0.00001 0.00000 0.00156 0.00156 2.70924 R6 2.05111 0.00001 0.00000 0.00026 0.00026 2.05137 R7 4.24597 -0.00006 0.00000 -0.01435 -0.01435 4.23162 R8 2.05911 0.00001 0.00000 0.00040 0.00040 2.05951 R9 2.06334 -0.00003 0.00000 0.00011 0.00011 2.06345 R10 2.36861 -0.00010 0.00000 0.00349 0.00349 2.37209 R11 2.06027 0.00001 0.00000 -0.00006 -0.00006 2.06021 R12 2.06620 -0.00001 0.00000 -0.00002 -0.00002 2.06618 R13 2.06402 0.00000 0.00000 0.00000 0.00000 2.06402 R14 2.69843 -0.00012 0.00000 -0.01796 -0.01796 2.68047 R15 2.62458 -0.00006 0.00000 -0.00053 -0.00053 2.62405 R16 2.09683 0.00002 0.00000 -0.00255 -0.00255 2.09428 R17 2.89851 -0.00008 0.00000 0.00251 0.00251 2.90102 R18 2.09884 -0.00003 0.00000 -0.00015 -0.00015 2.09869 R19 2.06796 0.00005 0.00000 0.00033 0.00033 2.06830 R20 2.07203 -0.00001 0.00000 0.00030 0.00030 2.07233 R21 2.06811 -0.00001 0.00000 0.00017 0.00017 2.06828 A1 2.02830 0.00006 0.00000 -0.00020 -0.00020 2.02811 A2 1.82777 0.00001 0.00000 0.00251 0.00251 1.83028 A3 1.90885 -0.00004 0.00000 -0.00083 -0.00083 1.90802 A4 1.90221 -0.00004 0.00000 -0.00184 -0.00184 1.90037 A5 1.93799 -0.00001 0.00000 0.00009 0.00008 1.93808 A6 1.84707 0.00001 0.00000 0.00044 0.00044 1.84751 A7 2.07542 -0.00007 0.00000 -0.00131 -0.00131 2.07410 A8 1.99691 0.00004 0.00000 -0.00034 -0.00034 1.99658 A9 1.79370 -0.00002 0.00000 -0.00250 -0.00250 1.79120 A10 2.01656 0.00003 0.00000 -0.00099 -0.00099 2.01557 A11 1.90618 0.00004 0.00000 0.00287 0.00286 1.90905 A12 1.58688 -0.00001 0.00000 0.00404 0.00404 1.59093 A13 1.99287 0.00007 0.00000 -0.00107 -0.00109 1.99179 A14 1.99241 -0.00001 0.00000 -0.00100 -0.00100 1.99140 A15 1.83674 -0.00009 0.00000 -0.00528 -0.00528 1.83146 A16 1.94293 -0.00003 0.00000 -0.00214 -0.00214 1.94079 A17 1.83529 0.00003 0.00000 0.00148 0.00148 1.83677 A18 1.84635 0.00003 0.00000 0.00903 0.00904 1.85539 A19 1.94130 -0.00000 0.00000 0.00036 0.00036 1.94166 A20 1.93712 0.00000 0.00000 -0.00029 -0.00029 1.93683 A21 1.92749 -0.00001 0.00000 -0.00000 -0.00000 1.92749 A22 1.88648 0.00000 0.00000 -0.00001 -0.00001 1.88647 A23 1.89005 0.00001 0.00000 0.00000 0.00000 1.89006 A24 1.87940 0.00001 0.00000 -0.00008 -0.00008 1.87932 A25 1.90084 -0.00007 0.00000 0.00453 0.00453 1.90537 A26 1.95267 0.00004 0.00000 -0.00492 -0.00495 1.94772 A27 1.97618 -0.00002 0.00000 0.00630 0.00630 1.98248 A28 1.94232 -0.00003 0.00000 -0.00549 -0.00549 1.93684 A29 1.87596 0.00002 0.00000 0.00485 0.00485 1.88081 A30 1.83257 0.00001 0.00000 0.00021 0.00020 1.83277 A31 1.87642 -0.00002 0.00000 -0.00100 -0.00099 1.87543 A32 1.92872 0.00000 0.00000 -0.00179 -0.00179 1.92693 A33 1.94438 -0.00000 0.00000 0.00238 0.00238 1.94676 A34 1.92986 -0.00004 0.00000 -0.00168 -0.00168 1.92818 A35 1.88917 0.00001 0.00000 0.00146 0.00146 1.89063 A36 1.88300 0.00003 0.00000 -0.00029 -0.00029 1.88271 A37 1.88684 0.00000 0.00000 -0.00006 -0.00006 1.88678 A38 3.21782 -0.00009 0.00000 0.00747 0.00747 3.22529 A39 3.15880 -0.00032 0.00000 -0.01328 -0.01329 3.14551 D1 -3.05246 -0.00001 0.00000 0.00572 0.00572 -3.04674 D2 -0.56821 0.00001 0.00000 0.00148 0.00148 -0.56673 D3 1.12389 -0.00000 0.00000 0.00475 0.00475 1.12865 D4 -0.95301 -0.00001 0.00000 0.00510 0.00510 -0.94791 D5 1.53125 0.00000 0.00000 0.00086 0.00086 1.53211 D6 -3.05984 -0.00000 0.00000 0.00413 0.00413 -3.05570 D7 1.01986 -0.00001 0.00000 0.00649 0.00649 1.02635 D8 -2.77906 0.00001 0.00000 0.00224 0.00224 -2.77682 D9 -1.08697 0.00000 0.00000 0.00552 0.00552 -1.08144 D10 -1.13859 0.00001 0.00000 0.00344 0.00344 -1.13515 D11 0.96247 0.00002 0.00000 0.00348 0.00348 0.96595 D12 3.04550 0.00002 0.00000 0.00320 0.00319 3.04869 D13 3.08563 -0.00001 0.00000 0.00169 0.00169 3.08732 D14 -1.09650 -0.00001 0.00000 0.00173 0.00173 -1.09477 D15 0.98653 -0.00001 0.00000 0.00144 0.00144 0.98797 D16 1.05765 -0.00000 0.00000 0.00220 0.00220 1.05984 D17 -3.12449 0.00000 0.00000 0.00224 0.00224 -3.12224 D18 -1.04146 0.00000 0.00000 0.00195 0.00195 -1.03950 D19 -3.04246 0.00004 0.00000 0.01217 0.01217 -3.03029 D20 -0.77945 0.00005 0.00000 0.00708 0.00708 -0.77236 D21 1.23720 0.00003 0.00000 0.01419 0.01420 1.25140 D22 0.76358 0.00001 0.00000 0.01623 0.01623 0.77981 D23 3.02660 0.00003 0.00000 0.01114 0.01114 3.03774 D24 -1.23994 0.00000 0.00000 0.01825 0.01825 -1.22169 D25 -0.99373 -0.00001 0.00000 0.01026 0.01025 -0.98348 D26 1.26929 0.00000 0.00000 0.00517 0.00517 1.27446 D27 -2.99725 -0.00002 0.00000 0.01228 0.01228 -2.98497 D28 2.41271 0.00009 0.00000 0.18172 0.18174 2.59445 D29 0.29523 0.00012 0.00000 0.18750 0.18747 0.48270 D30 -1.74394 0.00009 0.00000 0.18639 0.18640 -1.55754 D31 1.86369 0.00016 0.00000 0.51639 0.51642 2.38010 D32 -2.29637 0.00020 0.00000 0.52370 0.52370 -1.77267 D33 -0.18035 0.00014 0.00000 0.52287 0.52285 0.34250 D34 1.03625 -0.00003 0.00000 0.00688 0.00688 1.04313 D35 3.13711 -0.00002 0.00000 0.00909 0.00909 -3.13699 D36 -1.04741 -0.00004 0.00000 0.00947 0.00946 -1.03794 D37 -3.08132 0.00003 0.00000 0.00836 0.00837 -3.07295 D38 -0.98046 0.00004 0.00000 0.01057 0.01058 -0.96988 D39 1.11821 0.00002 0.00000 0.01095 0.01095 1.12917 D40 -1.11650 0.00004 0.00000 0.01043 0.01043 -1.10607 D41 0.98435 0.00005 0.00000 0.01264 0.01264 0.99699 D42 3.08303 0.00003 0.00000 0.01301 0.01301 3.09604 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 1.298576 0.001800 NO RMS Displacement 0.343249 0.001200 NO Predicted change in Energy=-3.112837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300983 -0.136831 -0.134811 2 6 0 0.255787 0.002868 1.257186 3 6 0 1.627314 -0.342837 1.491276 4 1 0 1.919951 -0.318216 2.540811 5 1 0 1.939498 -1.275061 1.016078 6 1 0 -0.106412 0.870381 1.799984 7 6 0 -1.726548 0.367688 -0.344393 8 1 0 -2.442567 -0.221845 0.228613 9 1 0 -1.821603 1.411951 -0.034638 10 1 0 -2.000700 0.308599 -1.400007 11 1 0 0.379205 0.445823 -0.770101 12 1 0 -0.199824 -1.174893 -0.462346 13 1 0 2.289594 0.571469 0.942546 14 8 0 3.132323 1.566069 0.383482 15 6 0 4.285771 1.669671 1.149641 16 1 0 5.191724 1.741235 0.515342 17 6 0 4.284560 2.873698 2.102017 18 1 0 3.442172 2.809033 2.797804 19 1 0 5.211118 2.925864 2.686283 20 1 0 4.184401 3.806999 1.539150 21 1 0 4.437123 0.757964 1.765491 22 17 0 -1.066618 -1.353086 2.451753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505711 0.000000 3 C 2.530796 1.433666 0.000000 4 H 3.482011 2.126083 1.089847 0.000000 5 H 2.764031 2.127467 1.091931 1.800207 0.000000 6 H 2.189924 1.085540 2.138459 2.463277 3.066460 7 C 1.526663 2.574451 3.888819 4.700193 4.241391 8 H 2.173864 2.896475 4.262967 4.938330 4.575134 9 H 2.172797 2.823096 4.159654 4.860621 4.740244 10 H 2.165217 3.499411 4.684695 5.594144 4.885755 11 H 1.098060 2.078782 2.700664 3.730924 2.930254 12 H 1.093199 2.133423 2.801319 3.774426 2.602396 13 H 2.893697 2.135106 1.255258 1.866179 1.880863 14 O 3.867311 3.388425 2.671364 3.110377 3.145637 15 C 5.094270 4.362405 3.351760 3.388828 3.767530 16 H 5.841204 5.285426 4.242737 4.364443 4.463827 17 C 5.924010 5.018607 4.216641 3.996527 4.887820 18 H 5.593707 4.516760 3.864584 3.487533 4.702383 19 H 6.908106 5.928030 4.995608 4.623527 5.580399 20 H 6.202791 5.475850 4.874641 4.811284 5.580370 21 H 5.182804 4.279266 3.030179 2.845249 3.306500 22 Cl 2.959018 2.239275 3.033215 3.162038 3.332264 6 7 8 9 10 6 H 0.000000 7 C 2.734208 0.000000 8 H 3.019898 1.090214 0.000000 9 H 2.569244 1.093375 1.767536 0.000000 10 H 3.760833 1.092232 1.768904 1.764566 0.000000 11 H 2.649794 2.149773 3.066856 2.513536 2.465676 12 H 3.051231 2.173558 2.532907 3.082996 2.514580 13 H 2.562302 4.222219 4.851020 4.308508 4.895230 14 O 3.602758 5.057128 5.856622 4.973929 5.577633 15 C 4.511439 6.330504 7.049585 6.226473 6.919027 16 H 5.520773 7.105509 7.887856 7.042561 7.579707 17 C 4.835818 6.956898 7.638472 6.632287 7.638612 18 H 4.164908 6.522977 7.100500 6.138558 7.314276 19 H 5.769459 7.991275 8.632908 7.691197 8.692419 20 H 5.206038 7.093371 7.865481 6.654709 7.689793 21 H 4.545056 6.526467 7.117032 6.545213 7.188036 22 Cl 2.508108 3.348880 2.848735 3.794413 4.297646 11 12 13 14 15 11 H 0.000000 12 H 1.748345 0.000000 13 H 2.568761 3.349732 0.000000 14 O 3.188317 4.396761 1.418441 0.000000 15 C 4.521557 5.550731 2.287719 1.388588 0.000000 16 H 5.146921 6.207130 3.158039 2.071038 1.108245 17 C 5.421756 6.563288 3.259528 2.447633 1.535156 18 H 5.262744 6.305900 3.126837 2.733115 2.173993 19 H 6.437746 7.483874 4.137523 3.387229 2.189875 20 H 5.577603 6.931570 3.796694 2.732069 2.174894 21 H 4.795139 5.495495 2.307357 2.065305 1.110580 22 Cl 3.963183 3.045497 4.152804 5.516369 6.283361 16 17 18 19 20 16 H 0.000000 17 C 2.150106 0.000000 18 H 3.067696 1.094495 0.000000 19 H 2.473197 1.096630 1.776305 0.000000 20 H 2.516001 1.094486 1.769477 1.773826 0.000000 21 H 1.760431 2.147757 2.502496 2.479258 3.067851 22 Cl 7.245092 6.828113 6.145907 7.600947 7.418391 21 22 21 H 0.000000 22 Cl 5.934531 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486636 1.255620 0.412731 2 6 0 0.891774 -0.038338 -0.076124 3 6 0 -0.155377 -0.650372 0.688262 4 1 0 -0.453698 -1.634391 0.327047 5 1 0 0.027708 -0.663678 1.764653 6 1 0 0.781573 -0.102127 -1.154170 7 6 0 2.504929 1.920532 -0.510128 8 1 0 3.398939 1.306304 -0.619845 9 1 0 2.082299 2.085590 -1.504919 10 1 0 2.803596 2.892461 -0.111226 11 1 0 0.629137 1.929581 0.540037 12 1 0 1.901447 1.107799 1.413314 13 1 0 -1.157562 0.084219 0.510289 14 8 0 -2.356285 0.826081 0.353192 15 6 0 -3.440756 -0.037426 0.433544 16 1 0 -4.253202 0.385063 1.057757 17 6 0 -4.039983 -0.399832 -0.932579 18 1 0 -3.288407 -0.886643 -1.561918 19 1 0 -4.895462 -1.078211 -0.829843 20 1 0 -4.380800 0.501059 -1.452328 21 1 0 -3.156698 -0.986707 0.935106 22 17 0 2.666357 -1.402945 -0.131396 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3217269 0.5357543 0.4703736 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.6904425416 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996503 0.082493 0.007574 0.010899 Ang= 9.59 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9558675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1329 703. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1711 332. Error on total polarization charges = 0.02476 SCF Done: E(RB3LYP) = -772.718045227 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030980 0.000200658 -0.000029754 2 6 0.000395030 -0.000151522 -0.000281883 3 6 -0.000992045 -0.000858167 -0.000218177 4 1 0.000169285 0.000319215 -0.000111643 5 1 -0.000057632 -0.000123646 0.000055800 6 1 -0.000097073 -0.000147221 0.000064561 7 6 -0.000008669 -0.000027537 0.000022649 8 1 -0.000061601 -0.000019159 -0.000050487 9 1 -0.000022673 0.000009380 0.000012850 10 1 -0.000011933 0.000000033 -0.000005544 11 1 0.000207565 0.000013018 -0.000076280 12 1 -0.000036590 0.000037709 -0.000015963 13 1 0.000403595 0.000477232 0.000889831 14 8 0.000126544 0.000968104 -0.001272200 15 6 -0.000150577 -0.000847909 0.000672366 16 1 -0.000434481 -0.000062490 -0.000112856 17 6 0.000032482 0.000201481 -0.000200373 18 1 0.000309082 0.000148320 0.000015563 19 1 -0.000114943 -0.000094832 0.000087562 20 1 -0.000047625 0.000054995 -0.000057002 21 1 0.000493322 0.000079281 0.000241853 22 17 -0.000132041 -0.000176945 0.000369129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001272200 RMS 0.000352787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001274760 RMS 0.000242482 Search for a saddle point. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03823 0.00069 0.00131 0.00198 0.00299 Eigenvalues --- 0.00361 0.00583 0.01288 0.02665 0.03095 Eigenvalues --- 0.03301 0.03717 0.03834 0.04284 0.04406 Eigenvalues --- 0.04466 0.04487 0.04726 0.05023 0.05149 Eigenvalues --- 0.05876 0.06116 0.07447 0.07577 0.08060 Eigenvalues --- 0.08733 0.10097 0.10318 0.11024 0.11584 Eigenvalues --- 0.11874 0.11985 0.12370 0.12444 0.12651 Eigenvalues --- 0.14258 0.15710 0.15811 0.18816 0.18972 Eigenvalues --- 0.21151 0.23105 0.25320 0.26508 0.27058 Eigenvalues --- 0.27800 0.29903 0.31453 0.31868 0.31911 Eigenvalues --- 0.32258 0.32611 0.32670 0.32867 0.32907 Eigenvalues --- 0.33250 0.33675 0.34166 0.37007 0.39623 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68116 0.52735 0.37897 -0.13051 0.11928 D22 D26 A9 D2 D8 1 -0.09705 0.07562 -0.07232 0.07118 0.07054 RFO step: Lambda0=6.670863525D-08 Lambda=-2.82698551D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12210694 RMS(Int)= 0.00879473 Iteration 2 RMS(Cart)= 0.02137200 RMS(Int)= 0.00017792 Iteration 3 RMS(Cart)= 0.00032855 RMS(Int)= 0.00000522 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84538 0.00008 0.00000 -0.00154 -0.00154 2.84384 R2 2.88497 0.00010 0.00000 -0.00002 -0.00002 2.88495 R3 2.07503 0.00018 0.00000 0.00070 0.00070 2.07573 R4 2.06585 -0.00004 0.00000 0.00004 0.00004 2.06589 R5 2.70924 -0.00031 0.00000 -0.00148 -0.00148 2.70776 R6 2.05137 -0.00006 0.00000 -0.00023 -0.00023 2.05114 R7 4.23162 0.00038 0.00000 0.01506 0.01506 4.24668 R8 2.05951 -0.00006 0.00000 -0.00023 -0.00023 2.05929 R9 2.06345 0.00007 0.00000 -0.00006 -0.00006 2.06339 R10 2.37209 0.00085 0.00000 -0.00230 -0.00230 2.36979 R11 2.06021 0.00002 0.00000 0.00009 0.00009 2.06029 R12 2.06618 0.00002 0.00000 0.00003 0.00003 2.06621 R13 2.06402 0.00001 0.00000 -0.00000 -0.00000 2.06401 R14 2.68047 0.00065 0.00000 0.01605 0.01605 2.69651 R15 2.62405 0.00041 0.00000 0.00050 0.00050 2.62455 R16 2.09428 -0.00030 0.00000 0.00081 0.00081 2.09509 R17 2.90102 0.00017 0.00000 -0.00064 -0.00064 2.90038 R18 2.09869 0.00014 0.00000 0.00020 0.00020 2.09889 R19 2.06830 -0.00023 0.00000 -0.00022 -0.00022 2.06808 R20 2.07233 -0.00005 0.00000 -0.00015 -0.00015 2.07218 R21 2.06828 0.00007 0.00000 -0.00011 -0.00011 2.06817 A1 2.02811 0.00008 0.00000 0.00018 0.00018 2.02829 A2 1.83028 -0.00011 0.00000 -0.00253 -0.00253 1.82775 A3 1.90802 0.00004 0.00000 0.00102 0.00102 1.90904 A4 1.90037 0.00007 0.00000 0.00192 0.00192 1.90229 A5 1.93808 -0.00008 0.00000 -0.00010 -0.00010 1.93798 A6 1.84751 -0.00001 0.00000 -0.00069 -0.00069 1.84682 A7 2.07410 -0.00012 0.00000 0.00221 0.00221 2.07631 A8 1.99658 -0.00005 0.00000 0.00038 0.00037 1.99695 A9 1.79120 0.00040 0.00000 0.00213 0.00214 1.79334 A10 2.01557 0.00012 0.00000 0.00123 0.00123 2.01680 A11 1.90905 -0.00020 0.00000 -0.00378 -0.00378 1.90527 A12 1.59093 -0.00011 0.00000 -0.00466 -0.00466 1.58627 A13 1.99179 0.00007 0.00000 -0.00012 -0.00014 1.99165 A14 1.99140 -0.00010 0.00000 0.00106 0.00107 1.99247 A15 1.83146 0.00031 0.00000 0.00573 0.00573 1.83719 A16 1.94079 0.00005 0.00000 0.00100 0.00101 1.94180 A17 1.83677 -0.00031 0.00000 -0.00195 -0.00195 1.83482 A18 1.85539 -0.00003 0.00000 -0.00628 -0.00628 1.84911 A19 1.94166 0.00007 0.00000 -0.00016 -0.00016 1.94150 A20 1.93683 0.00002 0.00000 0.00030 0.00030 1.93713 A21 1.92749 -0.00001 0.00000 -0.00001 -0.00001 1.92748 A22 1.88647 -0.00003 0.00000 -0.00010 -0.00010 1.88638 A23 1.89006 -0.00005 0.00000 -0.00009 -0.00009 1.88997 A24 1.87932 -0.00001 0.00000 0.00005 0.00005 1.87937 A25 1.90537 -0.00013 0.00000 -0.00597 -0.00597 1.89939 A26 1.94772 -0.00044 0.00000 0.00002 0.00002 1.94774 A27 1.98248 0.00020 0.00000 -0.00188 -0.00188 1.98060 A28 1.93684 0.00043 0.00000 0.00463 0.00463 1.94147 A29 1.88081 -0.00005 0.00000 -0.00289 -0.00289 1.87792 A30 1.83277 -0.00003 0.00000 -0.00054 -0.00054 1.83223 A31 1.87543 -0.00013 0.00000 0.00061 0.00061 1.87604 A32 1.92693 0.00030 0.00000 0.00214 0.00214 1.92907 A33 1.94676 -0.00006 0.00000 -0.00160 -0.00160 1.94516 A34 1.92818 -0.00003 0.00000 0.00068 0.00068 1.92886 A35 1.89063 -0.00020 0.00000 -0.00176 -0.00176 1.88887 A36 1.88271 -0.00009 0.00000 0.00005 0.00005 1.88276 A37 1.88678 0.00007 0.00000 0.00047 0.00047 1.88725 A38 3.22529 -0.00044 0.00000 -0.00183 -0.00183 3.22346 A39 3.14551 0.00127 0.00000 0.01886 0.01885 3.16436 D1 -3.04674 -0.00001 0.00000 -0.00606 -0.00606 -3.05280 D2 -0.56673 -0.00004 0.00000 -0.00003 -0.00003 -0.56675 D3 1.12865 0.00001 0.00000 -0.00417 -0.00417 1.12448 D4 -0.94791 0.00005 0.00000 -0.00536 -0.00536 -0.95327 D5 1.53211 0.00002 0.00000 0.00067 0.00067 1.53278 D6 -3.05570 0.00007 0.00000 -0.00347 -0.00347 -3.05917 D7 1.02635 0.00000 0.00000 -0.00696 -0.00696 1.01939 D8 -2.77682 -0.00004 0.00000 -0.00093 -0.00093 -2.77775 D9 -1.08144 0.00002 0.00000 -0.00507 -0.00507 -1.08651 D10 -1.13515 -0.00006 0.00000 -0.00445 -0.00445 -1.13960 D11 0.96595 -0.00004 0.00000 -0.00448 -0.00448 0.96147 D12 3.04869 -0.00004 0.00000 -0.00423 -0.00423 3.04446 D13 3.08732 -0.00003 0.00000 -0.00273 -0.00273 3.08459 D14 -1.09477 -0.00000 0.00000 -0.00275 -0.00275 -1.09752 D15 0.98797 -0.00001 0.00000 -0.00251 -0.00251 0.98546 D16 1.05984 -0.00001 0.00000 -0.00297 -0.00297 1.05687 D17 -3.12224 0.00001 0.00000 -0.00300 -0.00300 -3.12524 D18 -1.03950 0.00001 0.00000 -0.00275 -0.00275 -1.04226 D19 -3.03029 -0.00026 0.00000 -0.00973 -0.00973 -3.04003 D20 -0.77236 -0.00022 0.00000 -0.00739 -0.00739 -0.77975 D21 1.25140 -0.00011 0.00000 -0.01085 -0.01084 1.24056 D22 0.77981 -0.00016 0.00000 -0.01553 -0.01553 0.76427 D23 3.03774 -0.00012 0.00000 -0.01318 -0.01319 3.02455 D24 -1.22169 -0.00001 0.00000 -0.01665 -0.01664 -1.23833 D25 -0.98348 0.00003 0.00000 -0.00842 -0.00842 -0.99190 D26 1.27446 0.00007 0.00000 -0.00607 -0.00608 1.26838 D27 -2.98497 0.00017 0.00000 -0.00954 -0.00953 -2.99450 D28 2.59445 0.00029 0.00000 -0.00282 -0.00278 2.59167 D29 0.48270 -0.00004 0.00000 -0.00853 -0.00855 0.47415 D30 -1.55754 0.00002 0.00000 -0.00558 -0.00559 -1.56313 D31 2.38010 -0.00025 0.00000 -0.22493 -0.22493 2.15518 D32 -1.77267 -0.00051 0.00000 -0.23011 -0.23011 -2.00278 D33 0.34250 -0.00022 0.00000 -0.22722 -0.22722 0.11528 D34 1.04313 0.00040 0.00000 0.00055 0.00055 1.04368 D35 -3.13699 0.00031 0.00000 -0.00129 -0.00129 -3.13829 D36 -1.03794 0.00034 0.00000 -0.00130 -0.00131 -1.03925 D37 -3.07295 -0.00007 0.00000 -0.00286 -0.00286 -3.07580 D38 -0.96988 -0.00016 0.00000 -0.00470 -0.00470 -0.97458 D39 1.12917 -0.00013 0.00000 -0.00471 -0.00471 1.12446 D40 -1.10607 -0.00018 0.00000 -0.00456 -0.00456 -1.11064 D41 0.99699 -0.00027 0.00000 -0.00640 -0.00640 0.99059 D42 3.09604 -0.00025 0.00000 -0.00641 -0.00642 3.08962 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.584429 0.001800 NO RMS Displacement 0.140307 0.001200 NO Predicted change in Energy=-1.636466D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313767 -0.110327 -0.150509 2 6 0 0.235022 -0.065238 1.250032 3 6 0 1.611399 -0.399376 1.467054 4 1 0 1.899851 -0.438266 2.517192 5 1 0 1.944664 -1.290765 0.931705 6 1 0 -0.150814 0.747567 1.857163 7 6 0 -1.751349 0.372132 -0.327308 8 1 0 -2.453758 -0.281096 0.190940 9 1 0 -1.875860 1.384624 0.066220 10 1 0 -2.019345 0.392430 -1.385954 11 1 0 0.354958 0.537477 -0.733349 12 1 0 -0.184398 -1.116235 -0.558610 13 1 0 2.263374 0.556650 0.983771 14 8 0 3.104883 1.590006 0.473698 15 6 0 4.250477 1.661950 1.255584 16 1 0 5.168636 1.538742 0.646522 17 6 0 4.380685 2.980843 2.029680 18 1 0 3.526618 3.118300 2.700009 19 1 0 5.296614 3.003435 2.632161 20 1 0 4.406012 3.829799 1.339460 21 1 0 4.284435 0.835259 1.996564 22 17 0 -1.063053 -1.541368 2.339139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504898 0.000000 3 C 2.531071 1.432885 0.000000 4 H 3.481993 2.125206 1.089728 0.000000 5 H 2.768598 2.127470 1.091897 1.800703 0.000000 6 H 2.189356 1.085416 2.138471 2.459079 3.066317 7 C 1.526652 2.573900 3.888834 4.698849 4.243920 8 H 2.173778 2.897897 4.262388 4.938629 4.573213 9 H 2.173013 2.821229 4.160044 4.856562 4.743752 10 H 2.165199 3.498578 4.684966 5.593273 4.890609 11 H 1.098428 2.076403 2.701502 3.728913 2.939735 12 H 1.093222 2.133470 2.800373 3.776810 2.604689 13 H 2.893631 2.138188 1.254041 1.863703 1.875428 14 O 3.868842 3.402738 2.678599 3.121195 3.139223 15 C 5.094153 4.371166 3.355372 3.395292 3.760346 16 H 5.780262 5.222789 4.133220 4.253578 4.299004 17 C 6.028801 5.203170 4.405834 4.252354 5.038490 18 H 5.770445 4.803326 4.190738 3.915221 5.006928 19 H 6.993936 6.078384 5.149506 4.836996 5.706775 20 H 6.326209 5.707580 5.070707 5.087660 5.696023 21 H 5.162123 4.214967 2.991626 2.753027 3.335930 22 Cl 2.967769 2.247245 3.036012 3.166596 3.330170 6 7 8 9 10 6 H 0.000000 7 C 2.733966 0.000000 8 H 3.022911 1.090260 0.000000 9 H 2.566925 1.093392 1.767525 0.000000 10 H 3.759698 1.092230 1.768883 1.764609 0.000000 11 H 2.647772 2.151450 3.068103 2.516648 2.466626 12 H 3.051368 2.173493 2.531655 3.083140 2.515472 13 H 2.574406 4.227407 4.856102 4.319803 4.897371 14 O 3.636378 5.070288 5.871922 5.001602 5.581237 15 C 4.535346 6.339645 7.060854 6.246880 6.920988 16 H 5.512546 7.084879 7.849857 7.070038 7.557252 17 C 5.054876 7.068423 7.792998 6.748886 7.702391 18 H 4.455813 6.675553 7.322309 6.255337 7.408317 19 H 5.946767 8.084305 8.764472 7.787746 8.745619 20 H 5.525653 7.255803 8.079295 6.860171 7.780013 21 H 4.438306 6.484254 7.064684 6.478987 7.167647 22 Cl 2.510717 3.353382 2.852561 3.793184 4.304694 11 12 13 14 15 11 H 0.000000 12 H 1.748200 0.000000 13 H 2.567279 3.342016 0.000000 14 O 3.182275 4.382781 1.426933 0.000000 15 C 4.516124 5.538748 2.290012 1.388851 0.000000 16 H 5.106670 6.095590 3.085254 2.071611 1.108672 17 C 5.459932 6.657723 3.384324 2.446053 1.534815 18 H 5.339290 6.505499 3.332163 2.733130 2.175153 19 H 6.467424 7.562684 4.231371 3.385325 2.188366 20 H 5.616669 7.009835 3.928221 2.731145 2.175040 21 H 4.793943 5.505244 2.277732 2.068842 1.110686 22 Cl 3.971465 3.057732 4.159785 5.536882 6.298328 16 17 18 19 20 16 H 0.000000 17 C 2.147940 0.000000 18 H 3.067252 1.094380 0.000000 19 H 2.470722 1.096549 1.775017 0.000000 20 H 2.512112 1.094428 1.769367 1.774014 0.000000 21 H 1.760487 2.147997 2.506271 2.475778 3.068198 22 Cl 7.154437 7.083815 6.550404 7.822177 7.730424 21 22 21 H 0.000000 22 Cl 5.861854 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473403 1.245536 0.448003 2 6 0 0.919964 -0.044849 -0.093595 3 6 0 -0.115281 -0.715939 0.635147 4 1 0 -0.387470 -1.689227 0.227557 5 1 0 0.060397 -0.772519 1.711333 6 1 0 0.826091 -0.074160 -1.174548 7 6 0 2.486334 1.968626 -0.436178 8 1 0 3.399454 1.383931 -0.550236 9 1 0 2.075121 2.153530 -1.432281 10 1 0 2.750378 2.935281 -0.001639 11 1 0 0.594728 1.890123 0.585781 12 1 0 1.877709 1.074943 1.449287 13 1 0 -1.136669 -0.003015 0.489807 14 8 0 -2.359718 0.724680 0.386131 15 6 0 -3.419262 -0.172677 0.418134 16 1 0 -4.129616 0.063644 1.235876 17 6 0 -4.218670 -0.221932 -0.891132 18 1 0 -3.573371 -0.518320 -1.723845 19 1 0 -5.047532 -0.937087 -0.828206 20 1 0 -4.635536 0.763005 -1.123286 21 1 0 -3.066856 -1.203815 0.633047 22 17 0 2.735999 -1.365667 -0.180586 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3812247 0.5194804 0.4582058 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.0389861369 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.49D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999440 -0.033039 -0.003955 -0.003455 Ang= -3.83 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9537267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1332 702. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1143 1119. Error on total polarization charges = 0.02477 SCF Done: E(RB3LYP) = -772.718161316 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061959 -0.000011015 0.000022977 2 6 -0.000048897 -0.000012329 0.000042839 3 6 0.000173193 0.000011102 -0.000034120 4 1 0.000038298 0.000031288 -0.000003270 5 1 -0.000040323 -0.000010801 0.000005881 6 1 0.000008729 -0.000005758 -0.000015120 7 6 0.000015178 0.000010358 -0.000016791 8 1 0.000036616 0.000008807 -0.000022627 9 1 -0.000000686 -0.000009546 0.000000034 10 1 0.000002904 -0.000004776 0.000004261 11 1 -0.000033729 -0.000028803 -0.000048011 12 1 0.000019215 -0.000002683 -0.000002654 13 1 -0.000104828 0.000020918 0.000011345 14 8 -0.000282029 -0.000026930 0.000126783 15 6 0.000080082 0.000096061 -0.000163050 16 1 0.000001015 -0.000005117 -0.000040279 17 6 0.000134136 -0.000061857 0.000100165 18 1 -0.000012227 -0.000027052 -0.000012001 19 1 0.000013473 0.000022444 0.000001434 20 1 0.000043935 -0.000008856 0.000006700 21 1 -0.000048837 0.000010913 0.000005277 22 17 -0.000057177 0.000003633 0.000030227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282029 RMS 0.000061074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421393 RMS 0.000100542 Search for a saddle point. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03817 -0.00029 0.00164 0.00199 0.00300 Eigenvalues --- 0.00370 0.00579 0.01288 0.02673 0.03095 Eigenvalues --- 0.03301 0.03717 0.03836 0.04284 0.04406 Eigenvalues --- 0.04466 0.04487 0.04719 0.05021 0.05142 Eigenvalues --- 0.05891 0.06140 0.07449 0.07589 0.08061 Eigenvalues --- 0.08731 0.10098 0.10312 0.11014 0.11584 Eigenvalues --- 0.11869 0.11985 0.12333 0.12448 0.12640 Eigenvalues --- 0.14254 0.15711 0.15815 0.18818 0.18916 Eigenvalues --- 0.21152 0.23112 0.25329 0.26509 0.27056 Eigenvalues --- 0.27799 0.29903 0.31454 0.31869 0.31911 Eigenvalues --- 0.32258 0.32610 0.32670 0.32867 0.32907 Eigenvalues --- 0.33250 0.33674 0.34166 0.37006 0.39622 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68141 0.52721 0.37894 -0.13038 0.11925 D22 D26 A9 D2 D8 1 -0.09691 0.07562 -0.07227 0.07063 0.06986 RFO step: Lambda0=5.821272787D-09 Lambda=-5.70008317D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15667313 RMS(Int)= 0.05773978 Iteration 2 RMS(Cart)= 0.11587283 RMS(Int)= 0.02291361 Iteration 3 RMS(Cart)= 0.07669300 RMS(Int)= 0.00274370 Iteration 4 RMS(Cart)= 0.00436789 RMS(Int)= 0.00003074 Iteration 5 RMS(Cart)= 0.00001057 RMS(Int)= 0.00003035 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84384 0.00005 0.00000 -0.00016 -0.00016 2.84369 R2 2.88495 -0.00005 0.00000 -0.00071 -0.00071 2.88424 R3 2.07573 -0.00001 0.00000 -0.00044 -0.00044 2.07529 R4 2.06589 0.00001 0.00000 0.00034 0.00034 2.06623 R5 2.70776 -0.00002 0.00000 0.00192 0.00192 2.70968 R6 2.05114 -0.00002 0.00000 -0.00022 -0.00022 2.05092 R7 4.24668 0.00004 0.00000 0.00026 0.00026 4.24693 R8 2.05929 0.00001 0.00000 0.00020 0.00020 2.05949 R9 2.06339 -0.00001 0.00000 0.00030 0.00030 2.06369 R10 2.36979 -0.00011 0.00000 -0.00522 -0.00522 2.36457 R11 2.06029 -0.00004 0.00000 -0.00060 -0.00060 2.05970 R12 2.06621 -0.00001 0.00000 -0.00004 -0.00004 2.06617 R13 2.06401 0.00000 0.00000 -0.00008 -0.00008 2.06394 R14 2.69651 -0.00006 0.00000 -0.00262 -0.00262 2.69390 R15 2.62455 0.00013 0.00000 0.00051 0.00051 2.62506 R16 2.09509 0.00002 0.00000 0.00215 0.00215 2.09723 R17 2.90038 0.00001 0.00000 -0.00057 -0.00057 2.89981 R18 2.09889 -0.00000 0.00000 0.00059 0.00059 2.09948 R19 2.06808 0.00000 0.00000 0.00134 0.00134 2.06942 R20 2.07218 0.00001 0.00000 -0.00000 -0.00000 2.07217 R21 2.06817 -0.00001 0.00000 -0.00079 -0.00079 2.06738 A1 2.02829 0.00013 0.00000 0.00246 0.00245 2.03075 A2 1.82775 0.00001 0.00000 -0.00044 -0.00044 1.82731 A3 1.90904 -0.00006 0.00000 -0.00068 -0.00068 1.90836 A4 1.90229 -0.00007 0.00000 -0.00376 -0.00376 1.89853 A5 1.93798 -0.00002 0.00000 0.00118 0.00118 1.93916 A6 1.84682 0.00000 0.00000 0.00097 0.00097 1.84779 A7 2.07631 -0.00042 0.00000 -0.00547 -0.00546 2.07084 A8 1.99695 0.00020 0.00000 0.00255 0.00256 1.99950 A9 1.79334 0.00008 0.00000 0.00136 0.00135 1.79469 A10 2.01680 0.00015 0.00000 0.00300 0.00300 2.01980 A11 1.90527 0.00018 0.00000 0.00007 0.00007 1.90534 A12 1.58627 -0.00008 0.00000 -0.00061 -0.00061 1.58565 A13 1.99165 0.00024 0.00000 -0.00007 -0.00004 1.99161 A14 1.99247 -0.00017 0.00000 -0.00697 -0.00709 1.98538 A15 1.83719 -0.00022 0.00000 0.00351 0.00349 1.84068 A16 1.94180 -0.00001 0.00000 0.00081 0.00086 1.94266 A17 1.83482 -0.00000 0.00000 -0.00229 -0.00227 1.83255 A18 1.84911 0.00016 0.00000 0.00624 0.00627 1.85538 A19 1.94150 -0.00002 0.00000 -0.00063 -0.00063 1.94088 A20 1.93713 0.00001 0.00000 -0.00005 -0.00005 1.93707 A21 1.92748 -0.00002 0.00000 -0.00018 -0.00018 1.92731 A22 1.88638 0.00001 0.00000 -0.00021 -0.00021 1.88617 A23 1.88997 0.00001 0.00000 0.00096 0.00096 1.89093 A24 1.87937 0.00000 0.00000 0.00016 0.00016 1.87952 A25 1.89939 -0.00005 0.00000 -0.02176 -0.02176 1.87763 A26 1.94774 -0.00013 0.00000 0.00660 0.00656 1.95430 A27 1.98060 0.00042 0.00000 0.00459 0.00456 1.98516 A28 1.94147 -0.00016 0.00000 -0.00848 -0.00848 1.93299 A29 1.87792 -0.00008 0.00000 0.00242 0.00238 1.88029 A30 1.83223 0.00006 0.00000 0.00091 0.00093 1.83315 A31 1.87604 -0.00013 0.00000 -0.00644 -0.00645 1.86960 A32 1.92907 -0.00005 0.00000 -0.00307 -0.00307 1.92600 A33 1.94516 0.00003 0.00000 -0.00163 -0.00163 1.94353 A34 1.92886 0.00001 0.00000 0.00396 0.00396 1.93282 A35 1.88887 0.00001 0.00000 0.00189 0.00189 1.89076 A36 1.88276 0.00003 0.00000 0.00115 0.00116 1.88391 A37 1.88725 -0.00003 0.00000 -0.00225 -0.00224 1.88501 A38 3.22346 0.00001 0.00000 0.03764 0.03760 3.26106 A39 3.16436 -0.00008 0.00000 -0.03261 -0.03258 3.13178 D1 -3.05280 0.00004 0.00000 -0.01305 -0.01305 -3.06585 D2 -0.56675 -0.00000 0.00000 -0.01165 -0.01165 -0.57841 D3 1.12448 0.00000 0.00000 -0.01096 -0.01096 1.11351 D4 -0.95327 0.00004 0.00000 -0.01666 -0.01666 -0.96993 D5 1.53278 -0.00000 0.00000 -0.01526 -0.01526 1.51752 D6 -3.05917 -0.00000 0.00000 -0.01458 -0.01458 -3.07375 D7 1.01939 0.00002 0.00000 -0.01606 -0.01606 1.00334 D8 -2.77775 -0.00002 0.00000 -0.01466 -0.01466 -2.79240 D9 -1.08651 -0.00002 0.00000 -0.01397 -0.01397 -1.10048 D10 -1.13960 0.00001 0.00000 -0.00029 -0.00029 -1.13988 D11 0.96147 0.00002 0.00000 -0.00101 -0.00101 0.96047 D12 3.04446 0.00002 0.00000 -0.00096 -0.00096 3.04350 D13 3.08459 -0.00004 0.00000 0.00147 0.00147 3.08606 D14 -1.09752 -0.00003 0.00000 0.00075 0.00075 -1.09677 D15 0.98546 -0.00003 0.00000 0.00079 0.00079 0.98626 D16 1.05687 0.00001 0.00000 0.00186 0.00186 1.05873 D17 -3.12524 0.00002 0.00000 0.00114 0.00114 -3.12411 D18 -1.04226 0.00002 0.00000 0.00118 0.00118 -1.04107 D19 -3.04003 0.00001 0.00000 0.01358 0.01358 -3.02645 D20 -0.77975 0.00006 0.00000 0.00806 0.00809 -0.77166 D21 1.24056 0.00003 0.00000 0.01422 0.01418 1.25474 D22 0.76427 0.00003 0.00000 0.01238 0.01238 0.77665 D23 3.02455 0.00009 0.00000 0.00686 0.00689 3.03144 D24 -1.23833 0.00005 0.00000 0.01301 0.01298 -1.22535 D25 -0.99190 -0.00003 0.00000 0.01174 0.01174 -0.98016 D26 1.26838 0.00002 0.00000 0.00622 0.00625 1.27463 D27 -2.99450 -0.00002 0.00000 0.01237 0.01234 -2.98216 D28 2.59167 0.00037 0.00000 0.51529 0.51512 3.10678 D29 0.47415 0.00022 0.00000 0.52132 0.52131 0.99546 D30 -1.56313 0.00017 0.00000 0.52529 0.52548 -1.03765 D31 2.15518 -0.00008 0.00000 -0.25421 -0.25424 1.90094 D32 -2.00278 0.00002 0.00000 -0.24268 -0.24266 -2.24545 D33 0.11528 0.00004 0.00000 -0.25411 -0.25410 -0.13882 D34 1.04368 -0.00003 0.00000 -0.02213 -0.02213 1.02154 D35 -3.13829 -0.00003 0.00000 -0.02289 -0.02289 3.12201 D36 -1.03925 -0.00004 0.00000 -0.02414 -0.02414 -1.06339 D37 -3.07580 0.00002 0.00000 -0.00879 -0.00878 -3.08459 D38 -0.97458 0.00003 0.00000 -0.00955 -0.00954 -0.98412 D39 1.12446 0.00002 0.00000 -0.01080 -0.01079 1.11366 D40 -1.11064 -0.00001 0.00000 -0.00966 -0.00966 -1.12030 D41 0.99059 -0.00001 0.00000 -0.01042 -0.01042 0.98017 D42 3.08962 -0.00002 0.00000 -0.01167 -0.01167 3.07795 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 1.153052 0.001800 NO RMS Displacement 0.313176 0.001200 NO Predicted change in Energy=-5.509467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313505 -0.130625 -0.164950 2 6 0 0.106440 -0.027265 1.276378 3 6 0 1.493461 -0.189763 1.601700 4 1 0 1.699931 -0.214103 2.671522 5 1 0 1.971187 -1.025636 1.086260 6 1 0 -0.426693 0.725060 1.848789 7 6 0 -1.783211 0.151921 -0.464358 8 1 0 -2.429681 -0.597531 -0.007874 9 1 0 -2.079056 1.132841 -0.082612 10 1 0 -1.960251 0.148050 -1.542096 11 1 0 0.303083 0.611992 -0.688753 12 1 0 -0.010929 -1.103663 -0.561400 13 1 0 2.057203 0.847356 1.186639 14 8 0 2.824247 1.993093 0.824533 15 6 0 4.135626 1.762293 1.220351 16 1 0 4.806957 1.590661 0.353441 17 6 0 4.736688 2.897894 2.059321 18 1 0 4.136786 3.064493 2.960198 19 1 0 5.763630 2.666895 2.366638 20 1 0 4.756127 3.831847 1.489920 21 1 0 4.206087 0.834528 1.827477 22 17 0 -1.078843 -1.663796 2.260039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504813 0.000000 3 C 2.527780 1.433899 0.000000 4 H 3.479435 2.126158 1.089835 0.000000 5 H 2.754340 2.123716 1.092056 1.801450 0.000000 6 H 2.190925 1.085301 2.141249 2.466060 3.065326 7 C 1.526275 2.575471 3.888691 4.701063 4.229250 8 H 2.172758 2.899383 4.260053 4.937599 4.555002 9 H 2.172624 2.822958 4.165220 4.866236 4.736006 10 H 2.164709 3.499392 4.682488 5.593091 4.872576 11 H 1.098194 2.075827 2.702959 3.731631 2.935144 12 H 1.093401 2.133034 2.788800 3.764325 2.578692 13 H 2.898878 2.139741 1.251278 1.859897 1.877652 14 O 3.915959 3.416501 2.672047 3.089849 3.147846 15 C 5.029609 4.409081 3.307112 3.456103 3.532043 16 H 5.426848 5.056121 3.963246 4.276013 3.927293 17 C 6.294740 5.532517 4.501285 4.391037 4.897850 18 H 6.307172 5.351440 4.407138 4.095215 4.993058 19 H 7.153085 6.360107 5.194225 4.990667 5.445804 20 H 6.643865 6.046316 5.179848 5.206364 5.613731 21 H 5.032693 4.225340 2.908348 2.844795 3.000732 22 Cl 2.969331 2.247381 3.036928 3.161094 3.329818 6 7 8 9 10 6 H 0.000000 7 C 2.742130 0.000000 8 H 3.034535 1.089944 0.000000 9 H 2.574276 1.093370 1.767119 0.000000 10 H 3.766011 1.092189 1.769206 1.764659 0.000000 11 H 2.642816 2.148172 3.065052 2.512623 2.462949 12 H 3.053866 2.174141 2.532374 3.083558 2.515632 13 H 2.573546 4.237711 4.862786 4.336027 4.906624 14 O 3.636704 5.126385 5.916755 5.060170 5.647702 15 C 4.720757 6.361146 7.083824 6.380924 6.884520 16 H 5.511482 6.794784 7.568862 6.914978 7.174210 17 C 5.605893 7.511219 8.236998 7.359189 8.085842 18 H 5.247240 7.433507 8.083215 7.185170 8.120970 19 H 6.508379 8.443604 9.133736 8.358222 9.015604 20 H 6.053308 7.753967 8.573134 7.515133 8.238521 21 H 4.634123 6.449043 7.032264 6.575747 7.060382 22 Cl 2.510191 3.348925 2.846949 3.782805 4.303010 11 12 13 14 15 11 H 0.000000 12 H 1.748798 0.000000 13 H 2.578648 3.337556 0.000000 14 O 3.248652 4.421417 1.425548 0.000000 15 C 4.433538 5.346238 2.271143 1.389121 0.000000 16 H 4.725341 5.595386 2.967806 2.077263 1.109809 17 C 5.695096 6.739474 3.485100 2.449653 1.534515 18 H 5.833257 6.854102 3.519357 2.726119 2.173199 19 H 6.586017 7.492399 4.294266 3.387045 2.186933 20 H 5.911318 7.161843 4.035264 2.748803 2.177325 21 H 4.649126 5.219822 2.242441 2.063408 1.110997 22 Cl 3.972947 3.068339 4.158468 5.537835 6.325324 16 17 18 19 20 16 H 0.000000 17 C 2.150308 0.000000 18 H 3.068630 1.095087 0.000000 19 H 2.475170 1.096546 1.776800 0.000000 20 H 2.513380 1.094012 1.770348 1.772232 0.000000 21 H 1.762261 2.143075 2.502120 2.464590 3.066008 22 Cl 6.990655 7.393897 7.074583 8.098499 8.052456 21 22 21 H 0.000000 22 Cl 5.861674 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496179 1.232209 0.439675 2 6 0 0.984764 -0.034535 -0.191419 3 6 0 -0.139997 -0.694290 0.404989 4 1 0 -0.377671 -1.659865 -0.041013 5 1 0 -0.083285 -0.763123 1.493397 6 1 0 1.014450 -0.041982 -1.276288 7 6 0 2.628141 1.945804 -0.294462 8 1 0 3.534695 1.340791 -0.304327 9 1 0 2.350565 2.157733 -1.330559 10 1 0 2.855700 2.898075 0.189558 11 1 0 0.623323 1.897686 0.475620 12 1 0 1.764961 1.035068 1.481028 13 1 0 -1.126545 0.031875 0.149834 14 8 0 -2.346396 0.720439 -0.114803 15 6 0 -3.376227 -0.015306 0.457721 16 1 0 -3.802300 0.490546 1.348929 17 6 0 -4.531646 -0.314911 -0.506634 18 1 0 -4.166397 -0.867754 -1.378514 19 1 0 -5.312089 -0.912953 -0.021177 20 1 0 -4.989160 0.612667 -0.863203 21 1 0 -3.001356 -0.991748 0.832347 22 17 0 2.771706 -1.394374 -0.099790 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5644141 0.4984730 0.4356052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.4039095104 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.41D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999802 0.018978 -0.003222 0.005026 Ang= 2.28 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9419952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A*A^-1 deviation from orthogonality is 1.34D-15 for 1223 359. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1266. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1197 589. Error on total polarization charges = 0.02474 SCF Done: E(RB3LYP) = -772.718046403 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203478 0.000304094 0.000023673 2 6 0.000579464 -0.000201846 -0.000238740 3 6 -0.001416932 -0.000840075 -0.000299245 4 1 0.000144795 0.000118319 -0.000116726 5 1 0.000269435 0.000024495 0.000288629 6 1 -0.000095709 -0.000060901 0.000032778 7 6 -0.000119766 0.000028416 0.000137991 8 1 -0.000169667 -0.000142321 0.000008251 9 1 -0.000006461 -0.000000429 -0.000002759 10 1 -0.000025835 -0.000022603 -0.000005822 11 1 0.000354076 0.000024355 -0.000123737 12 1 -0.000088390 0.000145235 0.000008130 13 1 0.000061360 0.000450075 0.001061025 14 8 0.001006386 0.000779243 -0.000781133 15 6 -0.000172074 -0.001275048 0.000804248 16 1 -0.000063193 0.000418436 0.000251151 17 6 -0.000787114 0.000095898 -0.000143599 18 1 0.000448434 0.000015859 -0.000371735 19 1 -0.000177640 -0.000081412 0.000004872 20 1 -0.000167966 0.000308933 -0.000090571 21 1 0.000559779 -0.000148495 -0.000368967 22 17 0.000070496 0.000059772 -0.000077715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416932 RMS 0.000419171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001734357 RMS 0.000376829 Search for a saddle point. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03817 0.00022 0.00068 0.00199 0.00299 Eigenvalues --- 0.00369 0.00577 0.01285 0.02665 0.03088 Eigenvalues --- 0.03298 0.03716 0.03836 0.04284 0.04406 Eigenvalues --- 0.04466 0.04487 0.04718 0.05019 0.05138 Eigenvalues --- 0.05866 0.06139 0.07443 0.07596 0.08063 Eigenvalues --- 0.08730 0.10098 0.10309 0.11009 0.11583 Eigenvalues --- 0.11867 0.11985 0.12321 0.12448 0.12608 Eigenvalues --- 0.14252 0.15710 0.15815 0.18769 0.18898 Eigenvalues --- 0.21151 0.23115 0.25330 0.26508 0.27055 Eigenvalues --- 0.27796 0.29903 0.31454 0.31869 0.31911 Eigenvalues --- 0.32258 0.32610 0.32670 0.32867 0.32906 Eigenvalues --- 0.33250 0.33674 0.34165 0.36998 0.39621 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68178 -0.52680 -0.37906 0.13036 -0.11759 D22 D26 A9 D2 D8 1 0.09800 -0.07393 0.07212 -0.07032 -0.06957 RFO step: Lambda0=4.766346228D-07 Lambda=-2.99186707D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08382216 RMS(Int)= 0.00994223 Iteration 2 RMS(Cart)= 0.02981714 RMS(Int)= 0.00041709 Iteration 3 RMS(Cart)= 0.00056997 RMS(Int)= 0.00003379 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00003379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84369 -0.00002 0.00000 -0.00040 -0.00041 2.84328 R2 2.88424 0.00026 0.00000 0.00056 0.00056 2.88480 R3 2.07529 0.00027 0.00000 0.00057 0.00057 2.07586 R4 2.06623 -0.00015 0.00000 -0.00027 -0.00027 2.06596 R5 2.70968 -0.00023 0.00000 -0.00174 -0.00174 2.70794 R6 2.05092 0.00002 0.00000 0.00016 0.00016 2.05108 R7 4.24693 -0.00011 0.00000 0.00056 0.00056 4.24749 R8 2.05949 -0.00009 0.00000 -0.00027 -0.00027 2.05922 R9 2.06369 -0.00004 0.00000 -0.00031 -0.00031 2.06337 R10 2.36457 0.00071 0.00000 0.00287 0.00287 2.36744 R11 2.05970 0.00021 0.00000 0.00039 0.00039 2.06008 R12 2.06617 -0.00000 0.00000 0.00001 0.00001 2.06618 R13 2.06394 0.00001 0.00000 0.00002 0.00002 2.06396 R14 2.69390 0.00065 0.00000 0.00425 0.00425 2.69815 R15 2.62506 -0.00023 0.00000 -0.00026 -0.00026 2.62480 R16 2.09723 -0.00030 0.00000 -0.00207 -0.00207 2.09517 R17 2.89981 -0.00034 0.00000 0.00079 0.00079 2.90060 R18 2.09948 -0.00005 0.00000 -0.00029 -0.00029 2.09919 R19 2.06942 -0.00055 0.00000 -0.00117 -0.00117 2.06825 R20 2.07217 -0.00015 0.00000 0.00005 0.00005 2.07222 R21 2.06738 0.00032 0.00000 0.00080 0.00080 2.06819 A1 2.03075 -0.00033 0.00000 -0.00175 -0.00175 2.02900 A2 1.82731 0.00001 0.00000 -0.00067 -0.00067 1.82664 A3 1.90836 0.00016 0.00000 0.00117 0.00116 1.90952 A4 1.89853 0.00028 0.00000 0.00314 0.00314 1.90167 A5 1.93916 -0.00001 0.00000 -0.00089 -0.00089 1.93827 A6 1.84779 -0.00010 0.00000 -0.00087 -0.00087 1.84692 A7 2.07084 0.00083 0.00000 0.00359 0.00359 2.07444 A8 1.99950 -0.00046 0.00000 -0.00244 -0.00244 1.99706 A9 1.79469 -0.00017 0.00000 0.00044 0.00044 1.79513 A10 2.01980 -0.00026 0.00000 -0.00172 -0.00172 2.01808 A11 1.90534 -0.00024 0.00000 -0.00044 -0.00045 1.90489 A12 1.58565 0.00010 0.00000 0.00017 0.00017 1.58582 A13 1.99161 -0.00007 0.00000 0.00062 0.00063 1.99223 A14 1.98538 0.00053 0.00000 0.00561 0.00548 1.99086 A15 1.84068 0.00005 0.00000 -0.00587 -0.00590 1.83478 A16 1.94266 -0.00026 0.00000 -0.00038 -0.00030 1.94236 A17 1.83255 -0.00008 0.00000 0.00588 0.00592 1.83847 A18 1.85538 -0.00023 0.00000 -0.00688 -0.00684 1.84854 A19 1.94088 0.00008 0.00000 0.00011 0.00011 1.94099 A20 1.93707 0.00000 0.00000 0.00014 0.00014 1.93721 A21 1.92731 0.00000 0.00000 0.00023 0.00023 1.92754 A22 1.88617 -0.00002 0.00000 0.00004 0.00004 1.88621 A23 1.89093 -0.00007 0.00000 -0.00062 -0.00062 1.89031 A24 1.87952 -0.00000 0.00000 0.00008 0.00008 1.87960 A25 1.87763 0.00146 0.00000 0.01158 0.01158 1.88921 A26 1.95430 0.00047 0.00000 -0.00591 -0.00593 1.94837 A27 1.98516 -0.00173 0.00000 -0.00240 -0.00242 1.98274 A28 1.93299 0.00095 0.00000 0.00679 0.00679 1.93978 A29 1.88029 0.00003 0.00000 -0.00160 -0.00162 1.87868 A30 1.83315 -0.00023 0.00000 -0.00117 -0.00116 1.83200 A31 1.86960 0.00063 0.00000 0.00464 0.00463 1.87423 A32 1.92600 0.00026 0.00000 0.00255 0.00255 1.92855 A33 1.94353 -0.00014 0.00000 0.00141 0.00141 1.94494 A34 1.93282 -0.00001 0.00000 -0.00294 -0.00294 1.92988 A35 1.89076 -0.00010 0.00000 -0.00169 -0.00169 1.88907 A36 1.88391 -0.00014 0.00000 -0.00114 -0.00114 1.88278 A37 1.88501 0.00012 0.00000 0.00174 0.00174 1.88675 A38 3.26106 -0.00135 0.00000 -0.03064 -0.03069 3.23038 A39 3.13178 0.00091 0.00000 0.03805 0.03807 3.16986 D1 -3.06585 -0.00011 0.00000 0.00236 0.00236 -3.06349 D2 -0.57841 -0.00006 0.00000 0.00077 0.00077 -0.57764 D3 1.11351 -0.00015 0.00000 0.00048 0.00048 1.11399 D4 -0.96993 0.00007 0.00000 0.00479 0.00480 -0.96513 D5 1.51752 0.00011 0.00000 0.00321 0.00321 1.52073 D6 -3.07375 0.00002 0.00000 0.00292 0.00292 -3.07083 D7 1.00334 0.00002 0.00000 0.00397 0.00397 1.00731 D8 -2.79240 0.00007 0.00000 0.00238 0.00239 -2.79002 D9 -1.10048 -0.00003 0.00000 0.00209 0.00209 -1.09839 D10 -1.13988 -0.00001 0.00000 -0.00674 -0.00674 -1.14663 D11 0.96047 0.00002 0.00000 -0.00652 -0.00653 0.95394 D12 3.04350 0.00003 0.00000 -0.00619 -0.00619 3.03730 D13 3.08606 -0.00002 0.00000 -0.00707 -0.00706 3.07900 D14 -1.09677 0.00001 0.00000 -0.00685 -0.00685 -1.10362 D15 0.98626 0.00001 0.00000 -0.00651 -0.00651 0.97974 D16 1.05873 -0.00006 0.00000 -0.00737 -0.00737 1.05136 D17 -3.12411 -0.00003 0.00000 -0.00715 -0.00715 -3.13126 D18 -1.04107 -0.00002 0.00000 -0.00682 -0.00682 -1.04790 D19 -3.02645 -0.00021 0.00000 -0.02347 -0.02347 -3.04992 D20 -0.77166 -0.00015 0.00000 -0.01818 -0.01815 -0.78981 D21 1.25474 -0.00011 0.00000 -0.02725 -0.02728 1.22746 D22 0.77665 -0.00019 0.00000 -0.02163 -0.02164 0.75502 D23 3.03144 -0.00013 0.00000 -0.01635 -0.01632 3.01512 D24 -1.22535 -0.00009 0.00000 -0.02542 -0.02544 -1.25079 D25 -0.98016 -0.00006 0.00000 -0.02082 -0.02082 -1.00098 D26 1.27463 -0.00000 0.00000 -0.01553 -0.01551 1.25912 D27 -2.98216 0.00004 0.00000 -0.02461 -0.02463 -3.00679 D28 3.10678 -0.00009 0.00000 -0.06547 -0.06563 3.04116 D29 0.99546 -0.00019 0.00000 -0.07464 -0.07471 0.92075 D30 -1.03765 -0.00003 0.00000 -0.07919 -0.07897 -1.11662 D31 1.90094 0.00066 0.00000 0.25550 0.25548 2.15642 D32 -2.24545 -0.00025 0.00000 0.24696 0.24697 -1.99848 D33 -0.13882 0.00005 0.00000 0.25630 0.25631 0.11749 D34 1.02154 0.00042 0.00000 0.01841 0.01841 1.03995 D35 3.12201 0.00037 0.00000 0.01892 0.01892 3.14092 D36 -1.06339 0.00043 0.00000 0.02008 0.02007 -1.04332 D37 -3.08459 -0.00017 0.00000 0.00789 0.00789 -3.07670 D38 -0.98412 -0.00021 0.00000 0.00839 0.00840 -0.97573 D39 1.11366 -0.00015 0.00000 0.00955 0.00955 1.12322 D40 -1.12030 -0.00012 0.00000 0.00800 0.00799 -1.11230 D41 0.98017 -0.00016 0.00000 0.00850 0.00850 0.98867 D42 3.07795 -0.00011 0.00000 0.00966 0.00966 3.08761 Item Value Threshold Converged? Maximum Force 0.001734 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.368229 0.001800 NO RMS Displacement 0.108296 0.001200 NO Predicted change in Energy=-1.818749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295002 -0.134535 -0.144353 2 6 0 0.128213 0.002511 1.292980 3 6 0 1.509146 -0.182530 1.627961 4 1 0 1.715880 -0.155509 2.697521 5 1 0 1.968614 -1.054060 1.157271 6 1 0 -0.386489 0.786332 1.839579 7 6 0 -1.757576 0.177965 -0.450357 8 1 0 -2.422733 -0.543592 0.024350 9 1 0 -2.028196 1.175137 -0.092756 10 1 0 -1.935864 0.151928 -1.527595 11 1 0 0.343037 0.573343 -0.690714 12 1 0 -0.020507 -1.127302 -0.510793 13 1 0 2.097686 0.815475 1.151406 14 8 0 2.879682 1.903975 0.659206 15 6 0 4.180634 1.748195 1.120222 16 1 0 4.909973 1.724286 0.285511 17 6 0 4.623682 2.849190 2.093637 18 1 0 3.970954 2.869635 2.971926 19 1 0 5.653695 2.691453 2.435192 20 1 0 4.571322 3.831167 1.613252 21 1 0 4.307608 0.774747 1.640082 22 17 0 -1.098474 -1.571269 2.327633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504599 0.000000 3 C 2.529496 1.432978 0.000000 4 H 3.481427 2.125651 1.089691 0.000000 5 H 2.768341 2.126461 1.091891 1.801010 0.000000 6 H 2.189144 1.085387 2.139371 2.458269 3.065795 7 C 1.526570 2.574142 3.888551 4.699493 4.241090 8 H 2.173253 2.900858 4.261644 4.942122 4.563773 9 H 2.172985 2.818762 4.161360 4.855345 4.744090 10 H 2.165144 3.498340 4.683747 5.592974 4.889567 11 H 1.098497 2.075341 2.703221 3.727741 2.950592 12 H 1.093258 2.133587 2.794047 3.775275 2.597000 13 H 2.882094 2.135364 1.252797 1.865223 1.873995 14 O 3.857441 3.404089 2.677753 3.122601 3.134978 15 C 5.017483 4.415809 3.335018 3.490984 3.570299 16 H 5.543623 5.181190 4.123560 4.421951 4.138933 17 C 6.172898 5.380881 4.371329 4.224714 4.812643 18 H 6.077386 5.079953 4.145173 3.783141 4.764212 19 H 7.072995 6.250281 5.107709 4.866251 5.407566 20 H 6.518978 5.873875 5.048456 5.022228 5.554048 21 H 5.019465 4.264291 2.957689 2.949680 3.008078 22 Cl 2.969930 2.247676 3.036085 3.172031 3.323294 6 7 8 9 10 6 H 0.000000 7 C 2.737480 0.000000 8 H 3.034806 1.090150 0.000000 9 H 2.565208 1.093374 1.767316 0.000000 10 H 3.760438 1.092202 1.768989 1.764722 0.000000 11 H 2.641961 2.150969 3.067303 2.518424 2.464011 12 H 3.052898 2.173656 2.529385 3.083310 2.517719 13 H 2.577898 4.223163 4.852990 4.324373 4.887419 14 O 3.648326 5.070937 5.874456 5.018359 5.571468 15 C 4.722422 6.339927 7.075145 6.352108 6.853506 16 H 5.598875 6.883953 7.679847 6.970139 7.254319 17 C 5.424182 7.370739 8.089802 7.199323 7.963428 18 H 4.960814 7.195357 7.824166 6.946467 7.907093 19 H 6.361451 8.340920 9.028088 8.228073 8.930525 20 H 5.822554 7.593373 8.401187 7.315641 8.108340 21 H 4.698349 6.443023 7.046000 6.580689 7.028729 22 Cl 2.510657 3.348352 2.848666 3.776958 4.305044 11 12 13 14 15 11 H 0.000000 12 H 1.748350 0.000000 13 H 2.555548 3.320245 0.000000 14 O 3.166612 4.355299 1.427799 0.000000 15 C 4.403057 5.345865 2.282457 1.388985 0.000000 16 H 4.809842 5.751111 3.079719 2.072201 1.108716 17 C 5.590708 6.645603 3.377048 2.447970 1.534933 18 H 5.643551 6.636008 3.323101 2.733505 2.174948 19 H 6.516193 7.447032 4.220498 3.386649 2.188331 20 H 5.813783 7.083987 3.927668 2.736041 2.175888 21 H 4.603368 5.193904 2.263674 2.067909 1.110845 22 Cl 3.973377 3.068514 4.158785 5.539557 6.351823 16 17 18 19 20 16 H 0.000000 17 C 2.148649 0.000000 18 H 3.067639 1.094469 0.000000 19 H 2.471774 1.096571 1.775232 0.000000 20 H 2.513271 1.094436 1.769458 1.773716 0.000000 21 H 1.760492 2.146841 2.505134 2.473441 3.067893 22 Cl 7.150690 7.234520 6.770217 7.985872 7.864047 21 22 21 H 0.000000 22 Cl 5.933148 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470106 1.236432 0.416923 2 6 0 0.961144 -0.045870 -0.183476 3 6 0 -0.153836 -0.702882 0.431814 4 1 0 -0.401518 -1.667980 -0.009397 5 1 0 -0.086400 -0.769856 1.519560 6 1 0 0.981558 -0.072597 -1.268341 7 6 0 2.589759 1.941031 -0.344873 8 1 0 3.502028 1.344215 -0.346428 9 1 0 2.302093 2.123570 -1.383813 10 1 0 2.812817 2.907449 0.112495 11 1 0 0.591850 1.895387 0.450707 12 1 0 1.752673 1.062767 1.458657 13 1 0 -1.139212 0.033118 0.193410 14 8 0 -2.336170 0.783086 -0.015038 15 6 0 -3.403503 0.045205 0.480552 16 1 0 -3.976780 0.614819 1.239594 17 6 0 -4.390973 -0.410736 -0.602518 18 1 0 -3.884283 -1.035643 -1.344556 19 1 0 -5.217468 -0.989620 -0.173254 20 1 0 -4.815453 0.452742 -1.124066 21 1 0 -3.049716 -0.864284 1.011252 22 17 0 2.757705 -1.392815 -0.082709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5050603 0.5095123 0.4439430 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.3485123964 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.46D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999940 0.010537 0.002288 -0.001722 Ang= 1.25 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9409323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1157 89. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1525 195. Error on total polarization charges = 0.02471 SCF Done: E(RB3LYP) = -772.718217395 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100701 0.000091456 -0.000039595 2 6 -0.000003881 -0.000038369 -0.000068681 3 6 -0.000076211 0.000011734 -0.000007661 4 1 0.000006112 -0.000053623 0.000002442 5 1 0.000024143 -0.000010011 0.000059435 6 1 -0.000030473 -0.000008964 0.000006648 7 6 -0.000015007 -0.000029115 0.000036212 8 1 -0.000040944 -0.000021078 0.000008141 9 1 0.000002347 0.000005401 -0.000015775 10 1 0.000001157 -0.000010672 -0.000009517 11 1 0.000020041 -0.000055044 0.000035645 12 1 -0.000004188 0.000020491 -0.000008001 13 1 -0.000040662 0.000018193 0.000020112 14 8 0.000259806 0.000123674 -0.000098431 15 6 -0.000040819 -0.000133559 0.000172195 16 1 -0.000026108 0.000047642 0.000023622 17 6 -0.000000010 -0.000040709 0.000019359 18 1 0.000015974 0.000003305 -0.000041146 19 1 -0.000023957 -0.000010497 0.000007665 20 1 -0.000007929 0.000061693 0.000001898 21 1 0.000068955 -0.000037546 -0.000070046 22 17 0.000012357 0.000065601 -0.000034521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259806 RMS 0.000058205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411139 RMS 0.000082605 Search for a saddle point. Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03820 0.00002 0.00038 0.00199 0.00297 Eigenvalues --- 0.00379 0.00559 0.01276 0.02646 0.03079 Eigenvalues --- 0.03287 0.03711 0.03835 0.04284 0.04406 Eigenvalues --- 0.04466 0.04487 0.04709 0.05016 0.05127 Eigenvalues --- 0.05740 0.06092 0.07422 0.07600 0.08059 Eigenvalues --- 0.08726 0.10097 0.10301 0.11010 0.11584 Eigenvalues --- 0.11865 0.11985 0.12279 0.12438 0.12542 Eigenvalues --- 0.14251 0.15708 0.15815 0.18681 0.18888 Eigenvalues --- 0.21152 0.23089 0.25323 0.26508 0.27054 Eigenvalues --- 0.27791 0.29903 0.31449 0.31868 0.31911 Eigenvalues --- 0.32258 0.32610 0.32669 0.32867 0.32904 Eigenvalues --- 0.33250 0.33674 0.34165 0.36975 0.39620 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68315 0.52535 0.37974 -0.13039 0.11560 D22 D26 A9 A18 D2 1 -0.09966 0.07220 -0.07202 -0.06980 0.06897 RFO step: Lambda0=1.551535041D-07 Lambda=-5.14835947D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11735865 RMS(Int)= 0.00544182 Iteration 2 RMS(Cart)= 0.01316198 RMS(Int)= 0.00003438 Iteration 3 RMS(Cart)= 0.00008420 RMS(Int)= 0.00000611 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84328 0.00000 0.00000 -0.00005 -0.00005 2.84323 R2 2.88480 0.00003 0.00000 0.00005 0.00005 2.88485 R3 2.07586 -0.00005 0.00000 -0.00014 -0.00014 2.07572 R4 2.06596 -0.00001 0.00000 0.00001 0.00001 2.06597 R5 2.70794 0.00015 0.00000 -0.00019 -0.00019 2.70775 R6 2.05108 0.00001 0.00000 0.00001 0.00001 2.05109 R7 4.24749 -0.00007 0.00000 0.00433 0.00433 4.25182 R8 2.05922 0.00000 0.00000 0.00021 0.00021 2.05942 R9 2.06337 -0.00001 0.00000 0.00007 0.00007 2.06345 R10 2.36744 0.00017 0.00000 0.00235 0.00235 2.36980 R11 2.06008 0.00005 0.00000 0.00008 0.00008 2.06016 R12 2.06618 -0.00001 0.00000 -0.00002 -0.00002 2.06616 R13 2.06396 0.00000 0.00000 0.00003 0.00003 2.06399 R14 2.69815 0.00019 0.00000 -0.00047 -0.00047 2.69768 R15 2.62480 -0.00000 0.00000 0.00017 0.00017 2.62498 R16 2.09517 -0.00003 0.00000 -0.00070 -0.00070 2.09447 R17 2.90060 0.00000 0.00000 0.00064 0.00064 2.90124 R18 2.09919 -0.00000 0.00000 -0.00029 -0.00029 2.09891 R19 2.06825 -0.00005 0.00000 -0.00006 -0.00006 2.06819 R20 2.07222 -0.00002 0.00000 -0.00010 -0.00010 2.07212 R21 2.06819 0.00007 0.00000 0.00021 0.00021 2.06840 A1 2.02900 -0.00005 0.00000 0.00063 0.00063 2.02963 A2 1.82664 -0.00001 0.00000 0.00060 0.00060 1.82724 A3 1.90952 0.00002 0.00000 -0.00048 -0.00048 1.90904 A4 1.90167 0.00008 0.00000 0.00067 0.00067 1.90234 A5 1.93827 -0.00002 0.00000 -0.00045 -0.00045 1.93782 A6 1.84692 -0.00002 0.00000 -0.00105 -0.00105 1.84587 A7 2.07444 0.00027 0.00000 0.00292 0.00292 2.07735 A8 1.99706 -0.00011 0.00000 0.00011 0.00010 1.99716 A9 1.79513 -0.00012 0.00000 -0.00144 -0.00143 1.79369 A10 2.01808 -0.00008 0.00000 0.00014 0.00013 2.01821 A11 1.90489 -0.00007 0.00000 -0.00200 -0.00200 1.90289 A12 1.58582 0.00002 0.00000 -0.00181 -0.00181 1.58401 A13 1.99223 -0.00010 0.00000 -0.00147 -0.00145 1.99078 A14 1.99086 -0.00003 0.00000 0.00034 0.00031 1.99117 A15 1.83478 0.00041 0.00000 0.00792 0.00792 1.84270 A16 1.94236 0.00001 0.00000 -0.00184 -0.00184 1.94051 A17 1.83847 -0.00016 0.00000 -0.00598 -0.00598 1.83249 A18 1.84854 -0.00012 0.00000 0.00138 0.00136 1.84990 A19 1.94099 0.00001 0.00000 0.00017 0.00017 1.94116 A20 1.93721 0.00001 0.00000 0.00030 0.00030 1.93751 A21 1.92754 -0.00001 0.00000 -0.00039 -0.00039 1.92714 A22 1.88621 -0.00001 0.00000 0.00007 0.00007 1.88628 A23 1.89031 -0.00001 0.00000 -0.00016 -0.00016 1.89015 A24 1.87960 0.00000 0.00000 0.00001 0.00001 1.87961 A25 1.88921 0.00004 0.00000 0.00313 0.00313 1.89235 A26 1.94837 0.00001 0.00000 -0.00294 -0.00294 1.94543 A27 1.98274 -0.00012 0.00000 0.00060 0.00060 1.98333 A28 1.93978 0.00007 0.00000 0.00097 0.00097 1.94076 A29 1.87868 0.00001 0.00000 0.00012 0.00012 1.87879 A30 1.83200 -0.00003 0.00000 -0.00014 -0.00014 1.83186 A31 1.87423 0.00006 0.00000 0.00146 0.00146 1.87568 A32 1.92855 -0.00001 0.00000 0.00003 0.00003 1.92857 A33 1.94494 0.00000 0.00000 0.00043 0.00043 1.94537 A34 1.92988 0.00003 0.00000 -0.00041 -0.00041 1.92947 A35 1.88907 0.00000 0.00000 -0.00015 -0.00015 1.88892 A36 1.88278 -0.00002 0.00000 -0.00034 -0.00034 1.88243 A37 1.88675 -0.00001 0.00000 0.00043 0.00043 1.88718 A38 3.23038 0.00033 0.00000 0.01089 0.01088 3.24126 A39 3.16986 -0.00006 0.00000 -0.00404 -0.00403 3.16582 D1 -3.06349 -0.00010 0.00000 -0.00647 -0.00647 -3.06997 D2 -0.57764 -0.00001 0.00000 -0.00179 -0.00179 -0.57943 D3 1.11399 -0.00007 0.00000 -0.00451 -0.00451 1.10948 D4 -0.96513 -0.00003 0.00000 -0.00482 -0.00482 -0.96996 D5 1.52073 0.00005 0.00000 -0.00015 -0.00014 1.52058 D6 -3.07083 -0.00000 0.00000 -0.00286 -0.00286 -3.07369 D7 1.00731 -0.00005 0.00000 -0.00594 -0.00594 1.00137 D8 -2.79002 0.00004 0.00000 -0.00126 -0.00126 -2.79128 D9 -1.09839 -0.00002 0.00000 -0.00398 -0.00398 -1.10237 D10 -1.14663 0.00002 0.00000 0.00178 0.00178 -1.14485 D11 0.95394 0.00002 0.00000 0.00218 0.00218 0.95612 D12 3.03730 0.00003 0.00000 0.00213 0.00213 3.03943 D13 3.07900 -0.00000 0.00000 0.00011 0.00011 3.07910 D14 -1.10362 0.00000 0.00000 0.00051 0.00051 -1.10311 D15 0.97974 0.00001 0.00000 0.00046 0.00046 0.98020 D16 1.05136 -0.00002 0.00000 0.00124 0.00124 1.05260 D17 -3.13126 -0.00001 0.00000 0.00164 0.00164 -3.12962 D18 -1.04790 -0.00001 0.00000 0.00159 0.00159 -1.04631 D19 -3.04992 0.00010 0.00000 0.01179 0.01179 -3.03812 D20 -0.78981 -0.00001 0.00000 0.00805 0.00805 -0.78177 D21 1.22746 0.00009 0.00000 0.01484 0.01484 1.24231 D22 0.75502 0.00002 0.00000 0.00705 0.00705 0.76207 D23 3.01512 -0.00009 0.00000 0.00331 0.00331 3.01843 D24 -1.25079 0.00001 0.00000 0.01010 0.01010 -1.24069 D25 -1.00098 0.00007 0.00000 0.01025 0.01025 -0.99073 D26 1.25912 -0.00004 0.00000 0.00652 0.00651 1.26563 D27 -3.00679 0.00006 0.00000 0.01331 0.01331 -2.99348 D28 3.04116 -0.00009 0.00000 -0.20718 -0.20722 2.83393 D29 0.92075 -0.00009 0.00000 -0.20551 -0.20548 0.71526 D30 -1.11662 0.00009 0.00000 -0.19935 -0.19934 -1.31596 D31 2.15642 0.00010 0.00000 0.08323 0.08323 2.23966 D32 -1.99848 0.00003 0.00000 0.08159 0.08159 -1.91689 D33 0.11749 0.00009 0.00000 0.08465 0.08465 0.20214 D34 1.03995 0.00003 0.00000 0.00223 0.00223 1.04218 D35 3.14092 0.00003 0.00000 0.00235 0.00235 -3.13991 D36 -1.04332 0.00005 0.00000 0.00290 0.00291 -1.04041 D37 -3.07670 -0.00003 0.00000 -0.00106 -0.00106 -3.07776 D38 -0.97573 -0.00003 0.00000 -0.00094 -0.00094 -0.97667 D39 1.12322 -0.00001 0.00000 -0.00038 -0.00039 1.12283 D40 -1.11230 -0.00002 0.00000 -0.00047 -0.00047 -1.11277 D41 0.98867 -0.00003 0.00000 -0.00035 -0.00035 0.98832 D42 3.08761 -0.00001 0.00000 0.00020 0.00020 3.08782 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.429529 0.001800 NO RMS Displacement 0.121776 0.001200 NO Predicted change in Energy=-2.944367D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318126 -0.138172 -0.148494 2 6 0 0.180271 0.009267 1.263456 3 6 0 1.565196 -0.232209 1.540608 4 1 0 1.818033 -0.202705 2.600262 5 1 0 1.965043 -1.129794 1.064398 6 1 0 -0.274142 0.824833 1.817019 7 6 0 -1.780347 0.227338 -0.391003 8 1 0 -2.449842 -0.456139 0.131634 9 1 0 -1.993424 1.242194 -0.044427 10 1 0 -2.011743 0.185362 -1.457603 11 1 0 0.320642 0.530989 -0.740725 12 1 0 -0.101806 -1.148453 -0.505931 13 1 0 2.183653 0.733165 1.032491 14 8 0 3.008117 1.777016 0.514282 15 6 0 4.244799 1.713043 1.143615 16 1 0 5.073852 1.698305 0.408171 17 6 0 4.503075 2.875318 2.112874 18 1 0 3.743657 2.893295 2.900757 19 1 0 5.487861 2.790536 2.587595 20 1 0 4.461095 3.832900 1.584377 21 1 0 4.354586 0.768963 1.718332 22 17 0 -1.065165 -1.488509 2.389474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504573 0.000000 3 C 2.531563 1.432879 0.000000 4 H 3.481810 2.124677 1.089800 0.000000 5 H 2.768985 2.126616 1.091930 1.799995 0.000000 6 H 2.189190 1.085390 2.139370 2.458964 3.066097 7 C 1.526597 2.574647 3.890368 4.699037 4.241219 8 H 2.173428 2.900883 4.260973 4.936914 4.562354 9 H 2.173215 2.820570 4.165330 4.858942 4.746080 10 H 2.164897 3.498585 4.685951 5.593215 4.889269 11 H 1.098425 2.075726 2.708481 3.733991 2.953087 12 H 1.093263 2.133216 2.794051 3.772090 2.595794 13 H 2.900492 2.142642 1.254042 1.862106 1.876013 14 O 3.895010 3.418027 2.678125 3.112380 3.136905 15 C 5.090857 4.408810 3.334948 3.417762 3.644898 16 H 5.723281 5.247046 4.161726 4.361130 4.253642 17 C 6.118733 5.255702 4.314551 4.113542 4.856113 18 H 5.914880 4.867864 4.045303 3.658352 4.766647 19 H 7.054998 6.136718 5.061666 4.735745 5.486288 20 H 6.450830 5.748793 4.991319 4.929899 5.579336 21 H 5.112941 4.267195 2.968944 2.855877 3.121349 22 Cl 2.970313 2.249969 3.036060 3.163946 3.326659 6 7 8 9 10 6 H 0.000000 7 C 2.738798 0.000000 8 H 3.035636 1.090190 0.000000 9 H 2.568093 1.093366 1.767385 0.000000 10 H 3.761825 1.092219 1.768934 1.764736 0.000000 11 H 2.642379 2.151432 3.067738 2.519036 2.464425 12 H 3.052811 2.173363 2.529637 3.083244 2.516467 13 H 2.581597 4.242109 4.867779 4.343597 4.909380 14 O 3.657458 5.113748 5.909545 5.060988 5.623227 15 C 4.654376 6.392554 7.109689 6.367775 6.945823 16 H 5.599004 7.055668 7.830969 7.096426 7.481695 17 C 5.207094 7.263786 7.960339 7.037439 7.901078 18 H 4.647121 6.961152 7.566121 6.656902 7.710567 19 H 6.136648 8.262498 8.920750 8.080503 8.910366 20 H 5.614718 7.473808 8.262408 7.143219 8.028438 21 H 4.630117 6.509996 7.093570 6.605187 7.138438 22 Cl 2.510970 3.344648 2.842703 3.773894 4.300914 11 12 13 14 15 11 H 0.000000 12 H 1.747603 0.000000 13 H 2.579919 3.336248 0.000000 14 O 3.217165 4.389855 1.427552 0.000000 15 C 4.510765 5.459133 2.284913 1.389077 0.000000 16 H 5.027484 5.977211 3.110389 2.069956 1.108343 17 C 5.579575 6.652354 3.337030 2.448809 1.535270 18 H 5.527922 6.536730 3.254258 2.735390 2.175243 19 H 6.548544 7.505326 4.191528 3.387474 2.188897 20 H 5.783777 7.071304 3.885831 2.735491 2.175971 21 H 4.730359 5.336971 2.276973 2.068547 1.110694 22 Cl 3.974541 3.070353 4.163179 5.547217 6.324382 16 17 18 19 20 16 H 0.000000 17 C 2.148758 0.000000 18 H 3.067638 1.094440 0.000000 19 H 2.472703 1.096518 1.775071 0.000000 20 H 2.513052 1.094548 1.769302 1.774040 0.000000 21 H 1.759984 2.148126 2.506821 2.475215 3.068714 22 Cl 7.195059 7.079887 6.525825 7.828897 7.713957 21 22 21 H 0.000000 22 Cl 5.909341 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504539 1.251726 0.405441 2 6 0 0.936060 -0.029474 -0.141456 3 6 0 -0.160647 -0.650312 0.540406 4 1 0 -0.441967 -1.622602 0.136456 5 1 0 -0.044503 -0.692401 1.625325 6 1 0 0.904322 -0.079917 -1.225209 7 6 0 2.605734 1.910225 -0.421751 8 1 0 3.501165 1.289114 -0.452392 9 1 0 2.275252 2.079966 -1.450060 10 1 0 2.874879 2.879088 0.004638 11 1 0 0.645958 1.934192 0.465584 12 1 0 1.830431 1.092884 1.436842 13 1 0 -1.151325 0.088476 0.327404 14 8 0 -2.359244 0.829067 0.153154 15 6 0 -3.430275 0.002530 0.468215 16 1 0 -4.110738 0.481685 1.200203 17 6 0 -4.270665 -0.407162 -0.749550 18 1 0 -3.654637 -0.944937 -1.476946 19 1 0 -5.105686 -1.056482 -0.460635 20 1 0 -4.682713 0.476527 -1.246887 21 1 0 -3.085855 -0.929548 0.964447 22 17 0 2.706523 -1.417281 -0.098932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250537 0.5164466 0.4510155 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.6519477447 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.42D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000845 0.001485 0.002019 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9526572. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 227. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1416 976. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1240 390. Error on total polarization charges = 0.02491 SCF Done: E(RB3LYP) = -772.718099541 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000113227 -0.000113066 0.000039441 2 6 0.000128133 0.000040016 0.000050713 3 6 -0.000165332 -0.000196349 -0.000078220 4 1 -0.000014545 0.000084122 -0.000004007 5 1 -0.000000303 0.000026653 -0.000040641 6 1 0.000009107 0.000024796 -0.000018859 7 6 0.000001833 0.000052784 -0.000059733 8 1 0.000017752 0.000030025 0.000002469 9 1 0.000004939 0.000011342 -0.000006497 10 1 0.000007758 0.000017777 -0.000010633 11 1 0.000057454 0.000121371 -0.000069631 12 1 -0.000015529 -0.000007578 0.000009896 13 1 0.000165630 0.000098740 0.000188495 14 8 -0.000266648 0.000053127 0.000090473 15 6 0.000006863 -0.000143290 -0.000113957 16 1 0.000022841 0.000002788 0.000047807 17 6 -0.000139174 -0.000030479 -0.000075984 18 1 0.000129272 0.000041473 -0.000019200 19 1 0.000017115 -0.000022141 0.000006533 20 1 -0.000044742 -0.000066577 -0.000047861 21 1 0.000006081 0.000029195 0.000067275 22 17 -0.000041731 -0.000054731 0.000042124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266648 RMS 0.000079732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786949 RMS 0.000136694 Search for a saddle point. Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03808 0.00017 0.00145 0.00201 0.00314 Eigenvalues --- 0.00372 0.00567 0.01278 0.02644 0.03076 Eigenvalues --- 0.03286 0.03712 0.03831 0.04285 0.04406 Eigenvalues --- 0.04465 0.04487 0.04698 0.05015 0.05126 Eigenvalues --- 0.05703 0.06076 0.07420 0.07485 0.08034 Eigenvalues --- 0.08698 0.10097 0.10298 0.11004 0.11584 Eigenvalues --- 0.11865 0.11984 0.12217 0.12437 0.12538 Eigenvalues --- 0.14251 0.15708 0.15815 0.18687 0.18873 Eigenvalues --- 0.21151 0.23086 0.25328 0.26508 0.27055 Eigenvalues --- 0.27792 0.29903 0.31450 0.31869 0.31909 Eigenvalues --- 0.32258 0.32610 0.32669 0.32868 0.32904 Eigenvalues --- 0.33250 0.33674 0.34165 0.36980 0.39620 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68269 0.52588 0.37984 -0.13025 0.11564 D22 A9 D26 D2 A18 1 -0.09995 -0.07218 0.07206 0.06986 -0.06972 RFO step: Lambda0=4.155550765D-07 Lambda=-6.07333718D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06650741 RMS(Int)= 0.00163555 Iteration 2 RMS(Cart)= 0.00377683 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000787 RMS(Int)= 0.00000292 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84323 -0.00001 0.00000 -0.00001 -0.00001 2.84322 R2 2.88485 0.00001 0.00000 0.00001 0.00001 2.88486 R3 2.07572 0.00014 0.00000 0.00016 0.00016 2.07589 R4 2.06597 0.00000 0.00000 -0.00001 -0.00001 2.06595 R5 2.70775 -0.00027 0.00000 0.00004 0.00004 2.70779 R6 2.05109 0.00000 0.00000 0.00002 0.00002 2.05111 R7 4.25182 0.00008 0.00000 -0.00249 -0.00249 4.24934 R8 2.05942 -0.00001 0.00000 -0.00011 -0.00011 2.05932 R9 2.06345 -0.00000 0.00000 -0.00005 -0.00005 2.06340 R10 2.36980 -0.00011 0.00000 -0.00102 -0.00102 2.36877 R11 2.06016 -0.00002 0.00000 0.00002 0.00002 2.06018 R12 2.06616 0.00000 0.00000 0.00001 0.00001 2.06617 R13 2.06399 0.00000 0.00000 -0.00000 -0.00000 2.06399 R14 2.69768 -0.00021 0.00000 0.00060 0.00060 2.69828 R15 2.62498 -0.00008 0.00000 -0.00029 -0.00029 2.62469 R16 2.09447 -0.00001 0.00000 0.00044 0.00044 2.09491 R17 2.90124 -0.00014 0.00000 -0.00054 -0.00054 2.90070 R18 2.09891 0.00000 0.00000 0.00014 0.00014 2.09905 R19 2.06819 -0.00010 0.00000 -0.00016 -0.00016 2.06804 R20 2.07212 0.00002 0.00000 0.00006 0.00006 2.07217 R21 2.06840 -0.00003 0.00000 -0.00008 -0.00008 2.06832 A1 2.02963 0.00003 0.00000 -0.00043 -0.00043 2.02920 A2 1.82724 -0.00000 0.00000 -0.00054 -0.00054 1.82670 A3 1.90904 -0.00001 0.00000 0.00026 0.00026 1.90930 A4 1.90234 -0.00006 0.00000 -0.00001 -0.00001 1.90233 A5 1.93782 0.00002 0.00000 0.00017 0.00017 1.93799 A6 1.84587 0.00002 0.00000 0.00060 0.00060 1.84647 A7 2.07735 -0.00030 0.00000 -0.00151 -0.00151 2.07585 A8 1.99716 0.00009 0.00000 -0.00012 -0.00012 1.99704 A9 1.79369 0.00015 0.00000 0.00080 0.00080 1.79450 A10 2.01821 0.00011 0.00000 -0.00008 -0.00008 2.01813 A11 1.90289 0.00008 0.00000 0.00101 0.00101 1.90391 A12 1.58401 -0.00003 0.00000 0.00102 0.00102 1.58504 A13 1.99078 0.00013 0.00000 0.00080 0.00081 1.99160 A14 1.99117 0.00012 0.00000 0.00010 0.00009 1.99126 A15 1.84270 -0.00059 0.00000 -0.00430 -0.00430 1.83840 A16 1.94051 -0.00005 0.00000 0.00086 0.00086 1.94138 A17 1.83249 0.00022 0.00000 0.00386 0.00386 1.83635 A18 1.84990 0.00014 0.00000 -0.00152 -0.00152 1.84838 A19 1.94116 -0.00001 0.00000 -0.00012 -0.00012 1.94104 A20 1.93751 -0.00001 0.00000 -0.00014 -0.00014 1.93737 A21 1.92714 0.00000 0.00000 0.00021 0.00021 1.92736 A22 1.88628 0.00000 0.00000 -0.00003 -0.00003 1.88625 A23 1.89015 0.00001 0.00000 0.00010 0.00010 1.89025 A24 1.87961 -0.00000 0.00000 -0.00002 -0.00002 1.87959 A25 1.89235 0.00021 0.00000 0.00005 0.00005 1.89240 A26 1.94543 0.00007 0.00000 0.00166 0.00166 1.94709 A27 1.98333 -0.00014 0.00000 -0.00091 -0.00091 1.98242 A28 1.94076 0.00009 0.00000 0.00012 0.00012 1.94088 A29 1.87879 -0.00007 0.00000 -0.00073 -0.00073 1.87806 A30 1.83186 0.00001 0.00000 0.00005 0.00005 1.83191 A31 1.87568 0.00005 0.00000 -0.00020 -0.00020 1.87548 A32 1.92857 0.00014 0.00000 0.00056 0.00056 1.92913 A33 1.94537 -0.00002 0.00000 -0.00015 -0.00015 1.94522 A34 1.92947 -0.00013 0.00000 -0.00032 -0.00032 1.92915 A35 1.88892 -0.00005 0.00000 -0.00004 -0.00004 1.88888 A36 1.88243 -0.00000 0.00000 0.00002 0.00002 1.88245 A37 1.88718 0.00006 0.00000 -0.00007 -0.00007 1.88710 A38 3.24126 -0.00079 0.00000 -0.00892 -0.00893 3.23233 A39 3.16582 0.00035 0.00000 0.00464 0.00465 3.17047 D1 -3.06997 0.00011 0.00000 0.00382 0.00382 -3.06614 D2 -0.57943 0.00001 0.00000 0.00127 0.00127 -0.57816 D3 1.10948 0.00007 0.00000 0.00279 0.00279 1.11227 D4 -0.96996 0.00004 0.00000 0.00317 0.00317 -0.96679 D5 1.52058 -0.00006 0.00000 0.00062 0.00062 1.52120 D6 -3.07369 0.00000 0.00000 0.00213 0.00213 -3.07156 D7 1.00137 0.00006 0.00000 0.00370 0.00370 1.00507 D8 -2.79128 -0.00004 0.00000 0.00115 0.00115 -2.79013 D9 -1.10237 0.00002 0.00000 0.00267 0.00267 -1.09971 D10 -1.14485 -0.00001 0.00000 0.00111 0.00111 -1.14374 D11 0.95612 -0.00002 0.00000 0.00089 0.00089 0.95702 D12 3.03943 -0.00003 0.00000 0.00092 0.00092 3.04036 D13 3.07910 0.00002 0.00000 0.00209 0.00209 3.08119 D14 -1.10311 0.00001 0.00000 0.00187 0.00187 -1.10124 D15 0.98020 0.00000 0.00000 0.00190 0.00190 0.98210 D16 1.05260 0.00002 0.00000 0.00127 0.00127 1.05387 D17 -3.12962 0.00001 0.00000 0.00106 0.00106 -3.12856 D18 -1.04631 0.00000 0.00000 0.00108 0.00108 -1.04522 D19 -3.03812 -0.00016 0.00000 -0.00703 -0.00703 -3.04515 D20 -0.78177 0.00001 0.00000 -0.00493 -0.00493 -0.78669 D21 1.24231 -0.00013 0.00000 -0.00944 -0.00944 1.23287 D22 0.76207 -0.00005 0.00000 -0.00442 -0.00442 0.75765 D23 3.01843 0.00012 0.00000 -0.00232 -0.00232 3.01611 D24 -1.24069 -0.00002 0.00000 -0.00683 -0.00683 -1.24752 D25 -0.99073 -0.00010 0.00000 -0.00617 -0.00617 -0.99689 D26 1.26563 0.00006 0.00000 -0.00407 -0.00407 1.26157 D27 -2.99348 -0.00008 0.00000 -0.00858 -0.00858 -3.00206 D28 2.83393 0.00018 0.00000 0.11081 0.11079 2.94472 D29 0.71526 0.00013 0.00000 0.10898 0.10899 0.82425 D30 -1.31596 -0.00012 0.00000 0.10534 0.10536 -1.21060 D31 2.23966 -0.00004 0.00000 -0.05390 -0.05389 2.18576 D32 -1.91689 -0.00019 0.00000 -0.05426 -0.05426 -1.97116 D33 0.20214 -0.00016 0.00000 -0.05509 -0.05509 0.14705 D34 1.04218 0.00005 0.00000 0.00084 0.00084 1.04302 D35 -3.13991 0.00007 0.00000 0.00106 0.00106 -3.13885 D36 -1.04041 0.00005 0.00000 0.00066 0.00066 -1.03975 D37 -3.07776 -0.00001 0.00000 0.00181 0.00181 -3.07595 D38 -0.97667 0.00001 0.00000 0.00204 0.00204 -0.97463 D39 1.12283 -0.00001 0.00000 0.00163 0.00163 1.12446 D40 -1.11277 -0.00001 0.00000 0.00143 0.00143 -1.11134 D41 0.98832 0.00001 0.00000 0.00165 0.00165 0.98997 D42 3.08782 -0.00001 0.00000 0.00125 0.00125 3.08907 Item Value Threshold Converged? Maximum Force 0.000787 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.241593 0.001800 NO RMS Displacement 0.066575 0.001200 NO Predicted change in Energy=-3.151366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306799 -0.134875 -0.147223 2 6 0 0.150262 0.000639 1.279823 3 6 0 1.533510 -0.211304 1.587889 4 1 0 1.761019 -0.187347 2.653349 5 1 0 1.966370 -1.092953 1.110830 6 1 0 -0.337468 0.796601 1.833593 7 6 0 -1.769714 0.203239 -0.423025 8 1 0 -2.437676 -0.502069 0.071849 9 1 0 -2.013491 1.207991 -0.067350 10 1 0 -1.972369 0.172623 -1.495839 11 1 0 0.332722 0.557874 -0.710996 12 1 0 -0.059007 -1.134352 -0.514444 13 1 0 2.136325 0.773774 1.100551 14 8 0 2.936304 1.843330 0.595685 15 6 0 4.211103 1.730708 1.135425 16 1 0 4.987307 1.702063 0.344457 17 6 0 4.572575 2.869066 2.099607 18 1 0 3.871503 2.897901 2.939419 19 1 0 5.585219 2.747252 2.502260 20 1 0 4.523532 3.835477 1.588147 21 1 0 4.330123 0.774941 1.688732 22 17 0 -1.086068 -1.544037 2.348421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504569 0.000000 3 C 2.530453 1.432899 0.000000 4 H 3.481641 2.125194 1.089743 0.000000 5 H 2.769099 2.126676 1.091905 1.800460 0.000000 6 H 2.189113 1.085401 2.139346 2.458414 3.066018 7 C 1.526600 2.574305 3.889333 4.699224 4.241597 8 H 2.173353 2.899886 4.260662 4.938849 4.563359 9 H 2.173123 2.820355 4.163584 4.857581 4.745708 10 H 2.165051 3.498491 4.684866 5.593168 4.889793 11 H 1.098512 2.075370 2.705254 3.730175 2.951794 12 H 1.093255 2.133399 2.794268 3.774152 2.597187 13 H 2.889885 2.138767 1.253500 1.864347 1.874475 14 O 3.870778 3.409631 2.678398 3.120725 3.134948 15 C 5.053416 4.416380 3.338508 3.462072 3.607283 16 H 5.625268 5.212174 4.139542 4.394291 4.186347 17 C 6.154689 5.334489 4.357345 4.189647 4.844335 18 H 6.015255 4.999602 4.118252 3.748965 4.785413 19 H 7.074058 6.211038 5.099556 4.822780 5.457043 20 H 6.489013 5.824649 5.031567 4.994922 5.572820 21 H 5.069471 4.270596 2.967135 2.908055 3.067625 22 Cl 2.970057 2.248653 3.035915 3.168516 3.324528 6 7 8 9 10 6 H 0.000000 7 C 2.737833 0.000000 8 H 3.033341 1.090199 0.000000 9 H 2.567466 1.093371 1.767375 0.000000 10 H 3.761298 1.092216 1.769002 1.764726 0.000000 11 H 2.642172 2.151495 3.067806 2.518263 2.465328 12 H 3.052768 2.173482 2.530136 3.083257 2.516401 13 H 2.580217 4.231304 4.858754 4.332841 4.897345 14 O 3.653168 5.086676 5.886847 5.034257 5.591136 15 C 4.695688 6.366482 7.093852 6.361247 6.898297 16 H 5.602732 6.963679 7.750025 7.030281 7.359549 17 C 5.336141 7.327683 8.038655 7.129596 7.939416 18 H 4.832572 7.098631 7.719358 6.821261 7.826205 19 H 6.271394 8.314105 8.990652 8.167779 8.929202 20 H 5.737972 7.539423 8.340976 7.237197 8.069956 21 H 4.669889 6.480306 7.074473 6.596423 7.087008 22 Cl 2.510784 3.346828 2.845228 3.777529 4.302417 11 12 13 14 15 11 H 0.000000 12 H 1.748060 0.000000 13 H 2.565404 3.326956 0.000000 14 O 3.184093 4.367020 1.427867 0.000000 15 C 4.452712 5.400414 2.285091 1.388925 0.000000 16 H 4.907984 5.852200 3.092167 2.071155 1.108577 17 C 5.587258 6.656739 3.365067 2.447713 1.534982 18 H 5.596804 6.605841 3.302150 2.734923 2.175330 19 H 6.535068 7.484961 4.213582 3.386570 2.188561 20 H 5.795828 7.079530 3.912867 2.733665 2.175459 21 H 4.667443 5.269141 2.271279 2.068559 1.110768 22 Cl 3.973793 3.068989 4.160919 5.543087 6.344709 16 17 18 19 20 16 H 0.000000 17 C 2.148127 0.000000 18 H 3.067388 1.094357 0.000000 19 H 2.471039 1.096547 1.775000 0.000000 20 H 2.512629 1.094507 1.769216 1.773983 0.000000 21 H 1.760261 2.147781 2.506295 2.475299 3.068290 22 Cl 7.172093 7.180365 6.682635 7.933783 7.809277 21 22 21 H 0.000000 22 Cl 5.928573 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484673 1.242700 0.413494 2 6 0 0.951511 -0.039855 -0.164880 3 6 0 -0.153872 -0.684459 0.479957 4 1 0 -0.414989 -1.652740 0.053590 5 1 0 -0.064077 -0.742129 1.566635 6 1 0 0.948217 -0.075735 -1.249683 7 6 0 2.594301 1.930681 -0.377655 8 1 0 3.500087 1.324251 -0.395777 9 1 0 2.285441 2.110054 -1.411042 10 1 0 2.837616 2.897409 0.068631 11 1 0 0.613147 1.909712 0.461107 12 1 0 1.787993 1.074928 1.450344 13 1 0 -1.143521 0.051434 0.255636 14 8 0 -2.345025 0.799545 0.067162 15 6 0 -3.417662 0.017894 0.476533 16 1 0 -4.035660 0.539280 1.234938 17 6 0 -4.346615 -0.400011 -0.671757 18 1 0 -3.796085 -0.979375 -1.419334 19 1 0 -5.181218 -1.012284 -0.309852 20 1 0 -4.762055 0.481691 -1.169711 21 1 0 -3.070112 -0.910024 0.978512 22 17 0 2.740083 -1.400855 -0.093261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4732661 0.5116005 0.4463671 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.3931985895 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.44D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002300 -0.001020 -0.001372 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9537267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1460. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1157 103. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1283. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1313 729. Error on total polarization charges = 0.02478 SCF Done: E(RB3LYP) = -772.718177713 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018600 0.000000132 -0.000001324 2 6 0.000005790 0.000007167 0.000001338 3 6 0.000028772 -0.000014465 0.000003152 4 1 -0.000002182 0.000009576 -0.000001942 5 1 -0.000006612 0.000000520 0.000007654 6 1 -0.000001233 0.000006686 -0.000013916 7 6 0.000000216 0.000014581 -0.000014234 8 1 0.000008123 0.000011899 -0.000008833 9 1 0.000003716 0.000004688 -0.000005268 10 1 0.000005070 0.000006263 -0.000004798 11 1 -0.000013540 0.000007196 -0.000017596 12 1 0.000004158 0.000006194 -0.000000234 13 1 0.000004627 0.000005409 0.000012787 14 8 -0.000161877 0.000030593 0.000183771 15 6 0.000027885 -0.000078403 -0.000077426 16 1 -0.000016375 -0.000006049 -0.000028645 17 6 0.000032331 -0.000032389 -0.000043589 18 1 0.000083887 0.000005014 -0.000031817 19 1 -0.000003951 -0.000001789 0.000006004 20 1 0.000026730 0.000004738 0.000002708 21 1 -0.000000648 -0.000003342 0.000013500 22 17 -0.000043486 0.000015783 0.000018706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183771 RMS 0.000037759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304060 RMS 0.000075774 Search for a saddle point. Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03807 -0.00134 0.00023 0.00201 0.00312 Eigenvalues --- 0.00373 0.00569 0.01276 0.02628 0.03075 Eigenvalues --- 0.03287 0.03712 0.03827 0.04285 0.04407 Eigenvalues --- 0.04464 0.04487 0.04697 0.05014 0.05122 Eigenvalues --- 0.05692 0.06055 0.07400 0.07441 0.08030 Eigenvalues --- 0.08678 0.10097 0.10293 0.10996 0.11579 Eigenvalues --- 0.11860 0.11984 0.12152 0.12436 0.12541 Eigenvalues --- 0.14250 0.15708 0.15815 0.18665 0.18842 Eigenvalues --- 0.21151 0.23070 0.25327 0.26508 0.27051 Eigenvalues --- 0.27791 0.29903 0.31451 0.31867 0.31907 Eigenvalues --- 0.32258 0.32610 0.32670 0.32865 0.32904 Eigenvalues --- 0.33250 0.33674 0.34165 0.36983 0.39618 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68277 0.52572 0.37988 -0.13022 0.11533 D22 A9 D26 D2 A18 1 -0.10031 -0.07224 0.07176 0.06969 -0.06968 RFO step: Lambda0=1.159351030D-08 Lambda=-1.41943055D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12844071 RMS(Int)= 0.04208737 Iteration 2 RMS(Cart)= 0.12516263 RMS(Int)= 0.00953173 Iteration 3 RMS(Cart)= 0.02974650 RMS(Int)= 0.00029472 Iteration 4 RMS(Cart)= 0.00056720 RMS(Int)= 0.00001187 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84322 0.00005 0.00000 0.00060 0.00060 2.84383 R2 2.88486 -0.00002 0.00000 -0.00063 -0.00063 2.88422 R3 2.07589 0.00001 0.00000 -0.00024 -0.00024 2.07565 R4 2.06595 0.00000 0.00000 0.00005 0.00005 2.06601 R5 2.70779 -0.00001 0.00000 0.00042 0.00042 2.70821 R6 2.05111 -0.00001 0.00000 -0.00040 -0.00040 2.05071 R7 4.24934 0.00002 0.00000 -0.00165 -0.00165 4.24769 R8 2.05932 -0.00000 0.00000 -0.00048 -0.00048 2.05884 R9 2.06340 -0.00000 0.00000 0.00004 0.00004 2.06344 R10 2.36877 -0.00005 0.00000 -0.00477 -0.00477 2.36400 R11 2.06018 -0.00001 0.00000 -0.00027 -0.00027 2.05991 R12 2.06617 -0.00001 0.00000 -0.00027 -0.00027 2.06590 R13 2.06399 0.00001 0.00000 0.00003 0.00003 2.06402 R14 2.69828 -0.00005 0.00000 0.00440 0.00440 2.70267 R15 2.62469 0.00005 0.00000 0.00049 0.00049 2.62518 R16 2.09491 0.00000 0.00000 0.00041 0.00041 2.09532 R17 2.90070 0.00001 0.00000 -0.00016 -0.00016 2.90054 R18 2.09905 0.00000 0.00000 0.00035 0.00035 2.09940 R19 2.06804 -0.00007 0.00000 -0.00023 -0.00023 2.06780 R20 2.07217 -0.00001 0.00000 -0.00020 -0.00020 2.07198 R21 2.06832 0.00001 0.00000 0.00054 0.00054 2.06886 A1 2.02920 0.00012 0.00000 0.00384 0.00384 2.03304 A2 1.82670 -0.00002 0.00000 -0.00035 -0.00035 1.82635 A3 1.90930 -0.00004 0.00000 -0.00148 -0.00148 1.90782 A4 1.90233 -0.00004 0.00000 -0.00092 -0.00093 1.90140 A5 1.93799 -0.00003 0.00000 -0.00096 -0.00096 1.93703 A6 1.84647 0.00001 0.00000 -0.00045 -0.00045 1.84602 A7 2.07585 -0.00026 0.00000 -0.00887 -0.00886 2.06698 A8 1.99704 0.00010 0.00000 0.00217 0.00217 1.99921 A9 1.79450 0.00006 0.00000 0.00300 0.00300 1.79750 A10 2.01813 0.00011 0.00000 0.00477 0.00477 2.02290 A11 1.90391 0.00010 0.00000 0.00297 0.00297 1.90688 A12 1.58504 -0.00005 0.00000 -0.00184 -0.00185 1.58319 A13 1.99160 0.00016 0.00000 0.00838 0.00840 2.00000 A14 1.99126 -0.00007 0.00000 -0.00629 -0.00634 1.98492 A15 1.83840 -0.00021 0.00000 -0.00959 -0.00962 1.82877 A16 1.94138 -0.00003 0.00000 0.00084 0.00086 1.94224 A17 1.83635 0.00006 0.00000 0.00693 0.00695 1.84330 A18 1.84838 0.00008 0.00000 -0.00048 -0.00055 1.84783 A19 1.94104 -0.00001 0.00000 -0.00093 -0.00093 1.94011 A20 1.93737 0.00001 0.00000 0.00105 0.00105 1.93842 A21 1.92736 -0.00002 0.00000 -0.00105 -0.00105 1.92630 A22 1.88625 0.00001 0.00000 0.00054 0.00054 1.88679 A23 1.89025 0.00001 0.00000 -0.00006 -0.00006 1.89019 A24 1.87959 0.00000 0.00000 0.00051 0.00051 1.88010 A25 1.89240 0.00022 0.00000 -0.00469 -0.00469 1.88771 A26 1.94709 -0.00008 0.00000 -0.00130 -0.00130 1.94579 A27 1.98242 0.00019 0.00000 0.00481 0.00481 1.98724 A28 1.94088 -0.00004 0.00000 -0.00099 -0.00099 1.93989 A29 1.87806 -0.00008 0.00000 -0.00108 -0.00108 1.87698 A30 1.83191 0.00003 0.00000 -0.00037 -0.00037 1.83154 A31 1.87548 -0.00001 0.00000 -0.00149 -0.00149 1.87400 A32 1.92913 0.00004 0.00000 0.00020 0.00020 1.92933 A33 1.94522 0.00001 0.00000 -0.00081 -0.00081 1.94441 A34 1.92915 0.00002 0.00000 0.00315 0.00315 1.93230 A35 1.88888 -0.00004 0.00000 -0.00087 -0.00087 1.88801 A36 1.88245 -0.00002 0.00000 -0.00018 -0.00019 1.88226 A37 1.88710 -0.00002 0.00000 -0.00158 -0.00158 1.88553 A38 3.23233 -0.00027 0.00000 -0.00835 -0.00836 3.22397 A39 3.17047 0.00009 0.00000 0.01080 0.01081 3.18128 D1 -3.06614 0.00001 0.00000 -0.01513 -0.01513 -3.08128 D2 -0.57816 -0.00001 0.00000 -0.01602 -0.01601 -0.59417 D3 1.11227 -0.00001 0.00000 -0.01603 -0.01603 1.09624 D4 -0.96679 0.00001 0.00000 -0.01428 -0.01428 -0.98107 D5 1.52120 -0.00001 0.00000 -0.01517 -0.01516 1.50604 D6 -3.07156 -0.00001 0.00000 -0.01518 -0.01518 -3.08674 D7 1.00507 -0.00000 0.00000 -0.01561 -0.01561 0.98946 D8 -2.79013 -0.00002 0.00000 -0.01649 -0.01649 -2.80662 D9 -1.09971 -0.00002 0.00000 -0.01651 -0.01651 -1.11621 D10 -1.14374 -0.00000 0.00000 -0.00736 -0.00736 -1.15110 D11 0.95702 0.00001 0.00000 -0.00660 -0.00660 0.95042 D12 3.04036 0.00000 0.00000 -0.00598 -0.00598 3.03438 D13 3.08119 -0.00002 0.00000 -0.00873 -0.00873 3.07246 D14 -1.10124 -0.00001 0.00000 -0.00797 -0.00797 -1.10920 D15 0.98210 -0.00001 0.00000 -0.00734 -0.00734 0.97476 D16 1.05387 0.00000 0.00000 -0.00708 -0.00708 1.04679 D17 -3.12856 0.00001 0.00000 -0.00632 -0.00632 -3.13488 D18 -1.04522 0.00001 0.00000 -0.00569 -0.00569 -1.05092 D19 -3.04515 -0.00000 0.00000 0.00273 0.00272 -3.04243 D20 -0.78669 0.00004 0.00000 0.00591 0.00589 -0.78080 D21 1.23287 -0.00003 0.00000 -0.00397 -0.00395 1.22892 D22 0.75765 0.00002 0.00000 0.00464 0.00464 0.76229 D23 3.01611 0.00007 0.00000 0.00783 0.00781 3.02392 D24 -1.24752 -0.00000 0.00000 -0.00205 -0.00202 -1.24954 D25 -0.99689 -0.00002 0.00000 0.00309 0.00308 -0.99381 D26 1.26157 0.00002 0.00000 0.00628 0.00626 1.26782 D27 -3.00206 -0.00004 0.00000 -0.00360 -0.00358 -3.00564 D28 2.94472 0.00030 0.00000 0.44470 0.44467 -2.89379 D29 0.82425 0.00018 0.00000 0.43402 0.43401 1.25826 D30 -1.21060 0.00010 0.00000 0.42921 0.42925 -0.78135 D31 2.18576 -0.00009 0.00000 -0.00807 -0.00807 2.17769 D32 -1.97116 -0.00012 0.00000 -0.00694 -0.00694 -1.97809 D33 0.14705 -0.00004 0.00000 -0.00616 -0.00616 0.14090 D34 1.04302 0.00004 0.00000 -0.00423 -0.00423 1.03879 D35 -3.13885 0.00003 0.00000 -0.00574 -0.00574 3.13860 D36 -1.03975 0.00003 0.00000 -0.00615 -0.00615 -1.04590 D37 -3.07595 0.00000 0.00000 -0.00345 -0.00345 -3.07939 D38 -0.97463 -0.00001 0.00000 -0.00495 -0.00495 -0.97958 D39 1.12446 -0.00001 0.00000 -0.00536 -0.00536 1.11910 D40 -1.11134 -0.00001 0.00000 -0.00508 -0.00508 -1.11643 D41 0.98997 -0.00002 0.00000 -0.00659 -0.00659 0.98339 D42 3.08907 -0.00003 0.00000 -0.00700 -0.00700 3.08207 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.815797 0.001800 NO RMS Displacement 0.277130 0.001200 NO Predicted change in Energy=-6.456731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.236991 -0.126510 -0.118876 2 6 0 0.056641 0.048873 1.346630 3 6 0 1.417116 -0.049008 1.786365 4 1 0 1.548216 -0.009305 2.867211 5 1 0 1.959776 -0.891112 1.351984 6 1 0 -0.548180 0.802439 1.840563 7 6 0 -1.688185 0.067065 -0.550213 8 1 0 -2.330511 -0.706087 -0.128455 9 1 0 -2.068347 1.039173 -0.225202 10 1 0 -1.770145 0.024989 -1.638553 11 1 0 0.387113 0.626283 -0.619127 12 1 0 0.143968 -1.096162 -0.450408 13 1 0 1.971050 0.980845 1.341959 14 8 0 2.714970 2.111031 0.878582 15 6 0 4.067128 1.831514 1.031463 16 1 0 4.616109 1.945662 0.074899 17 6 0 4.768806 2.711134 2.075410 18 1 0 4.303204 2.586649 3.057789 19 1 0 5.831120 2.455090 2.165509 20 1 0 4.697136 3.768746 1.801754 21 1 0 4.226486 0.772957 1.328584 22 17 0 -1.151197 -1.587722 2.303294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504888 0.000000 3 C 2.524287 1.433123 0.000000 4 H 3.481009 2.130809 1.089491 0.000000 5 H 2.752060 2.122622 1.091928 1.800800 0.000000 6 H 2.190705 1.085191 2.142496 2.471399 3.065398 7 C 1.526266 2.577356 3.887926 4.707326 4.224225 8 H 2.172285 2.905914 4.259460 4.950156 4.542300 9 H 2.173473 2.822574 4.168812 4.872562 4.737013 10 H 2.164007 3.499862 4.679121 5.595946 4.867737 11 H 1.098387 2.075286 2.702465 3.729167 2.942963 12 H 1.093283 2.132623 2.778596 3.762947 2.566675 13 H 2.869795 2.129215 1.250975 1.866971 1.872018 14 O 3.836090 3.396803 2.678481 3.132377 3.131659 15 C 4.866475 4.400130 3.335986 3.619876 3.457797 16 H 5.280533 5.099398 4.140215 4.585943 4.090763 17 C 6.158338 5.461067 4.351524 4.289515 4.624952 18 H 6.169750 5.234660 4.110074 3.790152 4.527279 19 H 6.978901 6.309124 5.088977 4.990881 5.181332 20 H 6.573238 5.964796 5.033291 5.032352 5.423072 21 H 4.777741 4.232284 2.962726 3.186289 2.812054 22 Cl 2.972847 2.247782 3.038270 3.177457 3.326922 6 7 8 9 10 6 H 0.000000 7 C 2.748854 0.000000 8 H 3.054404 1.090058 0.000000 9 H 2.575720 1.093228 1.767490 0.000000 10 H 3.768537 1.092232 1.768863 1.764952 0.000000 11 H 2.637400 2.150427 3.066178 2.520900 2.460598 12 H 3.054882 2.172520 2.525640 3.082971 2.516445 13 H 2.574287 4.219635 4.848844 4.333143 4.877874 14 O 3.644992 5.060338 5.865761 5.024673 5.550116 15 C 4.797364 6.224035 6.979585 6.312770 6.668303 16 H 5.576236 6.607876 7.438323 6.752313 6.885430 17 C 5.654079 7.455048 8.181365 7.405062 7.985411 18 H 5.310459 7.433891 8.062285 7.332761 8.093411 19 H 6.597903 8.343726 9.048068 8.373882 8.840561 20 H 6.026096 7.746388 8.552056 7.571716 8.226612 21 H 4.802127 6.245918 6.877844 6.489225 6.732231 22 Cl 2.508110 3.342032 2.842792 3.759658 4.303730 11 12 13 14 15 11 H 0.000000 12 H 1.747685 0.000000 13 H 2.545669 3.296175 0.000000 14 O 3.141102 4.319994 1.430194 0.000000 15 C 4.209458 5.114529 2.283328 1.389185 0.000000 16 H 4.484065 5.434031 3.087499 2.070648 1.108794 17 C 5.550349 6.501107 3.370355 2.451687 1.534898 18 H 5.718262 6.570372 3.310834 2.738183 2.175307 19 H 6.382472 7.197091 4.213285 3.388946 2.187825 20 H 5.857648 7.033556 3.926238 2.743948 2.177872 21 H 4.307653 4.829634 2.265035 2.068242 1.110954 22 Cl 3.976023 3.082525 4.155734 5.536950 6.367075 16 17 18 19 20 16 H 0.000000 17 C 2.147396 0.000000 18 H 3.066986 1.094235 0.000000 19 H 2.471117 1.096443 1.774260 0.000000 20 H 2.512414 1.094791 1.769226 1.773113 0.000000 21 H 1.760332 2.146717 2.507093 2.470803 3.069227 22 Cl 7.121261 7.319736 6.909785 8.069452 7.946464 21 22 21 H 0.000000 22 Cl 5.953346 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404900 1.221195 0.409655 2 6 0 0.981084 -0.063590 -0.249433 3 6 0 -0.161647 -0.753413 0.272249 4 1 0 -0.355155 -1.722183 -0.187131 5 1 0 -0.173809 -0.821998 1.361953 6 1 0 1.088400 -0.073093 -1.329262 7 6 0 2.576255 1.960727 -0.231054 8 1 0 3.498114 1.385033 -0.147513 9 1 0 2.388789 2.149942 -1.291338 10 1 0 2.729208 2.925839 0.256936 11 1 0 0.513471 1.861596 0.368475 12 1 0 1.590795 1.038648 1.471440 13 1 0 -1.137214 -0.033640 -0.036187 14 8 0 -2.325959 0.708828 -0.320935 15 6 0 -3.352839 0.199652 0.463979 16 1 0 -3.828571 0.993151 1.075094 17 6 0 -4.462272 -0.493929 -0.338528 18 1 0 -4.054299 -1.330508 -0.913892 19 1 0 -5.248769 -0.882508 0.319208 20 1 0 -4.924522 0.204431 -1.043641 21 1 0 -2.966703 -0.536596 1.200903 22 17 0 2.798533 -1.367799 -0.029340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5788807 0.5078515 0.4408366 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.5506477089 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999851 0.017044 -0.000430 -0.002833 Ang= 1.98 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9601563. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1554 190. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1249 556. Error on total polarization charges = 0.02483 SCF Done: E(RB3LYP) = -772.718077034 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227124 0.000046837 0.000021737 2 6 -0.000197194 -0.000344348 -0.000349658 3 6 -0.000259156 -0.000208745 -0.000476755 4 1 -0.000354749 0.000248842 -0.000005222 5 1 0.000272370 0.000052468 0.000276002 6 1 0.000016516 0.000009414 0.000093723 7 6 -0.000045604 -0.000111337 0.000082747 8 1 -0.000171809 0.000063976 0.000020676 9 1 -0.000028128 0.000081274 0.000008143 10 1 -0.000034486 0.000046266 -0.000010525 11 1 0.000107049 0.000024850 0.000144293 12 1 -0.000062825 -0.000092521 0.000036693 13 1 0.000274020 0.000107301 0.000109499 14 8 0.000940172 -0.000003897 0.000504633 15 6 -0.000058438 -0.000059922 -0.000588190 16 1 0.000077689 -0.000017323 0.000058531 17 6 -0.000274987 0.000391656 0.000143278 18 1 -0.000122120 0.000000291 0.000103893 19 1 0.000059100 -0.000092378 -0.000049191 20 1 -0.000181513 -0.000249393 -0.000087149 21 1 0.000022885 0.000127179 0.000005295 22 17 0.000248333 -0.000020492 -0.000042453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940172 RMS 0.000220469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378535 RMS 0.000331156 Search for a saddle point. Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03807 0.00085 0.00111 0.00211 0.00315 Eigenvalues --- 0.00381 0.00571 0.01282 0.02606 0.03074 Eigenvalues --- 0.03273 0.03706 0.03828 0.04284 0.04407 Eigenvalues --- 0.04464 0.04487 0.04699 0.05009 0.05123 Eigenvalues --- 0.05511 0.06047 0.07414 0.07492 0.08045 Eigenvalues --- 0.08688 0.10098 0.10293 0.10998 0.11581 Eigenvalues --- 0.11857 0.11983 0.12105 0.12432 0.12514 Eigenvalues --- 0.14251 0.15708 0.15816 0.18639 0.18843 Eigenvalues --- 0.21152 0.23078 0.25328 0.26508 0.27052 Eigenvalues --- 0.27792 0.29903 0.31450 0.31867 0.31907 Eigenvalues --- 0.32258 0.32610 0.32670 0.32866 0.32904 Eigenvalues --- 0.33249 0.33674 0.34165 0.36968 0.39623 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68322 0.52524 0.38015 -0.13015 0.11388 D22 A9 D26 A18 D2 1 -0.10163 -0.07225 0.07031 -0.07007 0.06992 RFO step: Lambda0=2.825182364D-07 Lambda=-1.95092559D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12431256 RMS(Int)= 0.00573730 Iteration 2 RMS(Cart)= 0.01029003 RMS(Int)= 0.00003018 Iteration 3 RMS(Cart)= 0.00005715 RMS(Int)= 0.00001044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84383 -0.00024 0.00000 -0.00053 -0.00053 2.84330 R2 2.88422 0.00025 0.00000 0.00072 0.00072 2.88495 R3 2.07565 0.00001 0.00000 0.00007 0.00007 2.07572 R4 2.06601 0.00005 0.00000 -0.00004 -0.00004 2.06597 R5 2.70821 0.00036 0.00000 0.00006 0.00006 2.70827 R6 2.05071 0.00004 0.00000 0.00032 0.00032 2.05103 R7 4.24769 -0.00014 0.00000 0.00007 0.00007 4.24776 R8 2.05884 -0.00004 0.00000 0.00036 0.00036 2.05920 R9 2.06344 -0.00002 0.00000 -0.00008 -0.00008 2.06336 R10 2.36400 0.00043 0.00000 0.00348 0.00348 2.36748 R11 2.05991 0.00007 0.00000 0.00026 0.00026 2.06017 R12 2.06590 0.00009 0.00000 0.00026 0.00026 2.06616 R13 2.06402 0.00001 0.00000 -0.00002 -0.00002 2.06400 R14 2.70267 0.00029 0.00000 -0.00434 -0.00434 2.69833 R15 2.62518 -0.00051 0.00000 -0.00097 -0.00097 2.62420 R16 2.09532 -0.00001 0.00000 0.00004 0.00004 2.09536 R17 2.90054 -0.00015 0.00000 0.00003 0.00003 2.90056 R18 2.09940 -0.00011 0.00000 -0.00031 -0.00031 2.09909 R19 2.06780 0.00014 0.00000 0.00013 0.00013 2.06793 R20 2.07198 0.00008 0.00000 0.00024 0.00024 2.07222 R21 2.06886 -0.00021 0.00000 -0.00072 -0.00072 2.06813 A1 2.03304 -0.00033 0.00000 -0.00402 -0.00402 2.02902 A2 1.82635 -0.00001 0.00000 0.00089 0.00088 1.82723 A3 1.90782 0.00011 0.00000 0.00127 0.00127 1.90910 A4 1.90140 0.00013 0.00000 0.00053 0.00053 1.90193 A5 1.93703 0.00014 0.00000 0.00094 0.00094 1.93797 A6 1.84602 -0.00001 0.00000 0.00080 0.00080 1.84682 A7 2.06698 0.00138 0.00000 0.00846 0.00847 2.07545 A8 1.99921 -0.00054 0.00000 -0.00196 -0.00195 1.99726 A9 1.79750 -0.00027 0.00000 -0.00243 -0.00243 1.79507 A10 2.02290 -0.00063 0.00000 -0.00472 -0.00473 2.01817 A11 1.90688 -0.00054 0.00000 -0.00283 -0.00283 1.90404 A12 1.58319 0.00029 0.00000 0.00138 0.00137 1.58456 A13 2.00000 -0.00091 0.00000 -0.00829 -0.00827 1.99173 A14 1.98492 0.00046 0.00000 0.00592 0.00588 1.99081 A15 1.82877 0.00127 0.00000 0.00981 0.00979 1.83856 A16 1.94224 0.00014 0.00000 -0.00054 -0.00052 1.94172 A17 1.84330 -0.00039 0.00000 -0.00648 -0.00645 1.83685 A18 1.84783 -0.00055 0.00000 -0.00007 -0.00013 1.84771 A19 1.94011 0.00023 0.00000 0.00095 0.00095 1.94105 A20 1.93842 -0.00007 0.00000 -0.00106 -0.00106 1.93735 A21 1.92630 0.00004 0.00000 0.00103 0.00103 1.92733 A22 1.88679 -0.00010 0.00000 -0.00045 -0.00045 1.88634 A23 1.89019 -0.00007 0.00000 0.00004 0.00004 1.89023 A24 1.88010 -0.00004 0.00000 -0.00055 -0.00055 1.87955 A25 1.88771 0.00092 0.00000 0.01130 0.01130 1.89901 A26 1.94579 0.00043 0.00000 0.00231 0.00231 1.94810 A27 1.98724 -0.00114 0.00000 -0.00513 -0.00513 1.98210 A28 1.93989 0.00038 0.00000 0.00096 0.00096 1.94085 A29 1.87698 0.00026 0.00000 0.00067 0.00067 1.87765 A30 1.83154 -0.00009 0.00000 0.00048 0.00047 1.83202 A31 1.87400 0.00024 0.00000 0.00111 0.00111 1.87510 A32 1.92933 0.00001 0.00000 -0.00048 -0.00049 1.92884 A33 1.94441 -0.00006 0.00000 0.00066 0.00066 1.94507 A34 1.93230 -0.00032 0.00000 -0.00263 -0.00263 1.92967 A35 1.88801 0.00008 0.00000 0.00088 0.00088 1.88889 A36 1.88226 0.00010 0.00000 0.00041 0.00041 1.88268 A37 1.88553 0.00020 0.00000 0.00127 0.00127 1.88679 A38 3.22397 0.00022 0.00000 0.00486 0.00486 3.22883 A39 3.18128 -0.00009 0.00000 -0.00856 -0.00855 3.17272 D1 -3.08128 0.00006 0.00000 0.01820 0.01820 -3.06308 D2 -0.59417 0.00010 0.00000 0.01889 0.01889 -0.57528 D3 1.09624 0.00014 0.00000 0.01871 0.01871 1.11494 D4 -0.98107 0.00002 0.00000 0.01713 0.01713 -0.96394 D5 1.50604 0.00006 0.00000 0.01782 0.01782 1.52386 D6 -3.08674 0.00010 0.00000 0.01764 0.01764 -3.06911 D7 0.98946 0.00004 0.00000 0.01904 0.01903 1.00849 D8 -2.80662 0.00008 0.00000 0.01973 0.01973 -2.78689 D9 -1.11621 0.00012 0.00000 0.01954 0.01954 -1.09667 D10 -1.15110 0.00000 0.00000 0.00961 0.00961 -1.14149 D11 0.95042 -0.00002 0.00000 0.00896 0.00896 0.95938 D12 3.03438 -0.00008 0.00000 0.00826 0.00826 3.04264 D13 3.07246 0.00014 0.00000 0.01069 0.01069 3.08316 D14 -1.10920 0.00012 0.00000 0.01005 0.01005 -1.09916 D15 0.97476 0.00006 0.00000 0.00934 0.00934 0.98410 D16 1.04679 -0.00000 0.00000 0.00887 0.00887 1.05565 D17 -3.13488 -0.00002 0.00000 0.00822 0.00822 -3.12666 D18 -1.05092 -0.00009 0.00000 0.00751 0.00751 -1.04340 D19 -3.04243 -0.00003 0.00000 -0.00253 -0.00254 -3.04497 D20 -0.78080 -0.00024 0.00000 -0.00551 -0.00553 -0.78633 D21 1.22892 0.00011 0.00000 0.00334 0.00336 1.23228 D22 0.76229 -0.00012 0.00000 -0.00433 -0.00433 0.75796 D23 3.02392 -0.00033 0.00000 -0.00731 -0.00732 3.01660 D24 -1.24954 0.00001 0.00000 0.00154 0.00156 -1.24798 D25 -0.99381 0.00012 0.00000 -0.00229 -0.00229 -0.99610 D26 1.26782 -0.00009 0.00000 -0.00526 -0.00528 1.26254 D27 -3.00564 0.00025 0.00000 0.00359 0.00360 -3.00204 D28 -2.89379 -0.00070 0.00000 -0.18106 -0.18109 -3.07488 D29 1.25826 -0.00008 0.00000 -0.17134 -0.17135 1.08692 D30 -0.78135 0.00019 0.00000 -0.16755 -0.16752 -0.94888 D31 2.17769 0.00021 0.00000 -0.03520 -0.03520 2.14250 D32 -1.97809 0.00004 0.00000 -0.03633 -0.03633 -2.01443 D33 0.14090 -0.00019 0.00000 -0.03786 -0.03786 0.10303 D34 1.03879 -0.00006 0.00000 -0.00072 -0.00072 1.03807 D35 3.13860 0.00000 0.00000 0.00051 0.00051 3.13911 D36 -1.04590 0.00001 0.00000 0.00077 0.00077 -1.04513 D37 -3.07939 -0.00009 0.00000 -0.00073 -0.00072 -3.08012 D38 -0.97958 -0.00003 0.00000 0.00050 0.00050 -0.97908 D39 1.11910 -0.00002 0.00000 0.00076 0.00076 1.11986 D40 -1.11643 0.00003 0.00000 0.00066 0.00066 -1.11577 D41 0.98339 0.00010 0.00000 0.00188 0.00188 0.98527 D42 3.08207 0.00010 0.00000 0.00215 0.00215 3.08422 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.366129 0.001800 NO RMS Displacement 0.126702 0.001200 NO Predicted change in Energy=-1.070550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280023 -0.138992 -0.140688 2 6 0 0.088845 0.016057 1.309740 3 6 0 1.462249 -0.124623 1.694322 4 1 0 1.628788 -0.092166 2.770713 5 1 0 1.965913 -0.981092 1.241555 6 1 0 -0.469638 0.784025 1.835405 7 6 0 -1.740063 0.127439 -0.498398 8 1 0 -2.399479 -0.609449 -0.039383 9 1 0 -2.051764 1.119246 -0.159854 10 1 0 -1.880923 0.086736 -1.580734 11 1 0 0.354909 0.585369 -0.668603 12 1 0 0.036621 -1.124569 -0.492249 13 1 0 2.039098 0.890901 1.240988 14 8 0 2.807092 2.001064 0.775578 15 6 0 4.142243 1.785204 1.090503 16 1 0 4.784364 1.810620 0.186896 17 6 0 4.708989 2.802155 2.090785 18 1 0 4.146115 2.772077 3.028744 19 1 0 5.762548 2.598215 2.316362 20 1 0 4.637635 3.817532 1.688730 21 1 0 4.294609 0.773193 1.522331 22 17 0 -1.122845 -1.592401 2.308419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504608 0.000000 3 C 2.530411 1.433155 0.000000 4 H 3.481668 2.125460 1.089682 0.000000 5 H 2.768385 2.126579 1.091886 1.800602 0.000000 6 H 2.189260 1.085358 2.139564 2.458842 3.065975 7 C 1.526649 2.574232 3.889261 4.699412 4.241525 8 H 2.173404 2.898818 4.260720 4.938741 4.564600 9 H 2.173154 2.821160 4.163348 4.858211 4.745219 10 H 2.165078 3.498545 4.684811 5.593315 4.889143 11 H 1.098423 2.075752 2.704386 3.729707 2.949209 12 H 1.093262 2.133288 2.795245 3.774622 2.597850 13 H 2.889296 2.138590 1.252819 1.864091 1.873423 14 O 3.866479 3.407998 2.677917 3.122592 3.133364 15 C 4.977429 4.428090 3.345803 3.558803 3.523012 16 H 5.436573 5.150645 4.129642 4.500486 4.104830 17 C 6.206453 5.451432 4.389138 4.281009 4.749591 18 H 6.173356 5.197313 4.168296 3.821964 4.693996 19 H 7.074042 6.314407 5.127704 4.953036 5.327390 20 H 6.571470 5.940231 5.061985 5.050702 5.510431 21 H 4.952270 4.278657 2.976225 3.068209 2.929023 22 Cl 2.969995 2.247819 3.035490 3.167950 3.324504 6 7 8 9 10 6 H 0.000000 7 C 2.737101 0.000000 8 H 3.029998 1.090197 0.000000 9 H 2.568376 1.093367 1.767430 0.000000 10 H 3.761375 1.092222 1.768993 1.764699 0.000000 11 H 2.643747 2.151180 3.067599 2.517127 2.465677 12 H 3.052377 2.173515 2.530814 3.083269 2.515758 13 H 2.580409 4.229703 4.857095 4.330087 4.896463 14 O 3.652585 5.080364 5.881099 5.026044 5.585189 15 C 4.777728 6.314610 7.057275 6.353945 6.804323 16 H 5.601430 6.772804 7.583900 6.879745 7.107907 17 C 5.563834 7.446358 8.167434 7.321567 8.017511 18 H 5.165422 7.354041 7.980785 7.163289 8.048821 19 H 6.508667 8.385510 9.080602 8.329614 8.939660 20 H 5.942046 7.686048 8.491497 7.446212 8.191448 21 H 4.774535 6.396687 7.011524 6.574645 6.945317 22 Cl 2.509546 3.349183 2.847483 3.782631 4.303451 11 12 13 14 15 11 H 0.000000 12 H 1.748227 0.000000 13 H 2.564445 3.328084 0.000000 14 O 3.178529 4.364914 1.427895 0.000000 15 C 4.344876 5.275226 2.290336 1.388669 0.000000 16 H 4.674740 5.622956 3.081149 2.071816 1.108815 17 C 5.611272 6.627386 3.391662 2.447188 1.534913 18 H 5.729337 6.668522 3.342816 2.732069 2.175021 19 H 6.496470 7.384691 4.235025 3.386049 2.188403 20 H 5.860515 7.095799 3.939294 2.735743 2.175695 21 H 4.511841 5.078434 2.276036 2.068337 1.110791 22 Cl 3.973550 3.067078 4.159818 5.541390 6.372808 16 17 18 19 20 16 H 0.000000 17 C 2.147933 0.000000 18 H 3.067224 1.094303 0.000000 19 H 2.472201 1.096569 1.774985 0.000000 20 H 2.510923 1.094408 1.769238 1.773721 0.000000 21 H 1.760540 2.147449 2.507363 2.473062 3.068119 22 Cl 7.139786 7.305463 6.879643 8.060395 7.926823 21 22 21 H 0.000000 22 Cl 5.963454 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456963 1.229840 0.419165 2 6 0 0.978236 -0.049266 -0.212146 3 6 0 -0.153671 -0.720734 0.355171 4 1 0 -0.374861 -1.684698 -0.102276 5 1 0 -0.126825 -0.796254 1.444111 6 1 0 1.039238 -0.065425 -1.295668 7 6 0 2.598101 1.949688 -0.295175 8 1 0 3.512587 1.356525 -0.275132 9 1 0 2.344068 2.146358 -1.340277 10 1 0 2.801725 2.910182 0.183299 11 1 0 0.573823 1.882898 0.429679 12 1 0 1.704330 1.046332 1.468143 13 1 0 -1.138716 0.005206 0.086373 14 8 0 -2.335448 0.745046 -0.157247 15 6 0 -3.392363 0.109575 0.481119 16 1 0 -3.905902 0.786581 1.193446 17 6 0 -4.452493 -0.438110 -0.484346 18 1 0 -4.006712 -1.163033 -1.172289 19 1 0 -5.268151 -0.934066 0.055278 20 1 0 -4.882881 0.371368 -1.082042 21 1 0 -3.035060 -0.740654 1.100233 22 17 0 2.778722 -1.386332 -0.059861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5467646 0.5050952 0.4395591 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.9714891250 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.47D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999950 -0.009772 -0.000254 0.001955 Ang= -1.14 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9483852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1189 112. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1416 830. Error on total polarization charges = 0.02480 SCF Done: E(RB3LYP) = -772.718163237 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000083846 0.000028344 -0.000030208 2 6 0.000061685 0.000076900 -0.000002097 3 6 -0.000079483 0.000036747 -0.000076685 4 1 -0.000013629 -0.000001455 0.000027909 5 1 -0.000001237 -0.000030042 0.000005493 6 1 -0.000030196 -0.000010473 0.000031007 7 6 0.000011910 -0.000011472 0.000030109 8 1 -0.000009184 -0.000027190 0.000004860 9 1 0.000003013 0.000003425 0.000002459 10 1 -0.000002545 0.000004809 -0.000000665 11 1 -0.000010445 -0.000048789 -0.000008865 12 1 -0.000012540 0.000007781 -0.000007414 13 1 0.000074838 -0.000070009 -0.000016462 14 8 0.000223466 0.000148477 0.000170556 15 6 -0.000010065 -0.000052157 0.000048416 16 1 -0.000030979 -0.000006829 -0.000026163 17 6 -0.000059403 0.000037680 -0.000084203 18 1 0.000062944 -0.000038606 0.000015389 19 1 -0.000001910 -0.000001449 -0.000006133 20 1 -0.000101616 0.000049819 -0.000037932 21 1 -0.000018310 -0.000035110 0.000006115 22 17 0.000027531 -0.000060401 -0.000045486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223466 RMS 0.000054997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295695 RMS 0.000062822 Search for a saddle point. Step number 18 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03805 0.00032 0.00159 0.00209 0.00323 Eigenvalues --- 0.00383 0.00627 0.01281 0.02626 0.03070 Eigenvalues --- 0.03272 0.03707 0.03834 0.04284 0.04407 Eigenvalues --- 0.04465 0.04487 0.04701 0.05007 0.05123 Eigenvalues --- 0.05559 0.06050 0.07421 0.07478 0.08048 Eigenvalues --- 0.08687 0.10098 0.10294 0.10996 0.11581 Eigenvalues --- 0.11850 0.11983 0.12098 0.12435 0.12512 Eigenvalues --- 0.14251 0.15708 0.15816 0.18627 0.18840 Eigenvalues --- 0.21152 0.23083 0.25329 0.26508 0.27051 Eigenvalues --- 0.27793 0.29903 0.31452 0.31867 0.31908 Eigenvalues --- 0.32258 0.32610 0.32670 0.32866 0.32904 Eigenvalues --- 0.33249 0.33674 0.34165 0.36967 0.39619 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68353 0.52486 0.38032 -0.13002 0.11321 D22 A9 A18 D26 D2 1 -0.10177 -0.07236 -0.07028 0.06959 0.06940 RFO step: Lambda0=1.186678813D-08 Lambda=-6.01675144D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11982466 RMS(Int)= 0.00610251 Iteration 2 RMS(Cart)= 0.00910146 RMS(Int)= 0.00002599 Iteration 3 RMS(Cart)= 0.00004886 RMS(Int)= 0.00000252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84330 0.00006 0.00000 0.00011 0.00011 2.84340 R2 2.88495 -0.00002 0.00000 -0.00033 -0.00033 2.88462 R3 2.07572 -0.00004 0.00000 -0.00021 -0.00021 2.07550 R4 2.06597 -0.00001 0.00000 -0.00006 -0.00006 2.06590 R5 2.70827 0.00005 0.00000 -0.00047 -0.00047 2.70780 R6 2.05103 0.00003 0.00000 0.00009 0.00009 2.05112 R7 4.24776 0.00001 0.00000 0.00645 0.00645 4.25421 R8 2.05920 0.00003 0.00000 0.00025 0.00025 2.05945 R9 2.06336 0.00001 0.00000 0.00029 0.00029 2.06365 R10 2.36748 0.00005 0.00000 -0.00003 -0.00003 2.36746 R11 2.06017 0.00002 0.00000 0.00021 0.00021 2.06038 R12 2.06616 0.00000 0.00000 -0.00006 -0.00006 2.06611 R13 2.06400 0.00001 0.00000 0.00004 0.00004 2.06404 R14 2.69833 0.00007 0.00000 0.00132 0.00132 2.69965 R15 2.62420 -0.00015 0.00000 -0.00077 -0.00077 2.62343 R16 2.09536 0.00000 0.00000 0.00144 0.00144 2.09679 R17 2.90056 -0.00009 0.00000 -0.00145 -0.00145 2.89911 R18 2.09909 0.00004 0.00000 0.00017 0.00017 2.09926 R19 2.06793 -0.00002 0.00000 -0.00012 -0.00012 2.06781 R20 2.07222 -0.00000 0.00000 -0.00014 -0.00014 2.07207 R21 2.06813 0.00007 0.00000 0.00007 0.00007 2.06820 A1 2.02902 -0.00001 0.00000 -0.00052 -0.00052 2.02849 A2 1.82723 0.00002 0.00000 0.00078 0.00078 1.82801 A3 1.90910 0.00000 0.00000 -0.00061 -0.00061 1.90848 A4 1.90193 0.00001 0.00000 0.00171 0.00171 1.90364 A5 1.93797 -0.00001 0.00000 -0.00056 -0.00056 1.93741 A6 1.84682 -0.00001 0.00000 -0.00070 -0.00070 1.84612 A7 2.07545 0.00013 0.00000 0.00127 0.00126 2.07671 A8 1.99726 -0.00004 0.00000 0.00128 0.00127 1.99853 A9 1.79507 -0.00009 0.00000 -0.00364 -0.00364 1.79143 A10 2.01817 -0.00004 0.00000 0.00126 0.00125 2.01942 A11 1.90404 -0.00005 0.00000 -0.00158 -0.00158 1.90247 A12 1.58456 0.00005 0.00000 -0.00054 -0.00054 1.58401 A13 1.99173 -0.00005 0.00000 -0.00025 -0.00025 1.99147 A14 1.99081 -0.00004 0.00000 -0.00066 -0.00067 1.99014 A15 1.83856 0.00019 0.00000 0.00542 0.00542 1.84398 A16 1.94172 0.00002 0.00000 -0.00160 -0.00159 1.94012 A17 1.83685 -0.00006 0.00000 -0.00035 -0.00035 1.83650 A18 1.84771 -0.00005 0.00000 -0.00224 -0.00223 1.84547 A19 1.94105 -0.00000 0.00000 -0.00058 -0.00058 1.94048 A20 1.93735 -0.00000 0.00000 0.00031 0.00031 1.93766 A21 1.92733 -0.00001 0.00000 -0.00005 -0.00005 1.92728 A22 1.88634 0.00001 0.00000 0.00067 0.00067 1.88701 A23 1.89023 0.00000 0.00000 -0.00026 -0.00026 1.88997 A24 1.87955 0.00000 0.00000 -0.00007 -0.00007 1.87948 A25 1.89901 0.00030 0.00000 0.00844 0.00844 1.90744 A26 1.94810 0.00000 0.00000 0.00291 0.00291 1.95100 A27 1.98210 -0.00020 0.00000 -0.00364 -0.00364 1.97846 A28 1.94085 0.00008 0.00000 0.00035 0.00035 1.94120 A29 1.87765 0.00003 0.00000 -0.00135 -0.00135 1.87630 A30 1.83202 -0.00002 0.00000 0.00018 0.00018 1.83220 A31 1.87510 0.00013 0.00000 0.00178 0.00178 1.87688 A32 1.92884 0.00003 0.00000 0.00034 0.00034 1.92918 A33 1.94507 0.00000 0.00000 -0.00001 -0.00001 1.94505 A34 1.92967 -0.00009 0.00000 -0.00065 -0.00065 1.92902 A35 1.88889 -0.00003 0.00000 -0.00018 -0.00018 1.88871 A36 1.88268 0.00002 0.00000 0.00025 0.00025 1.88293 A37 1.88679 0.00006 0.00000 0.00027 0.00027 1.88706 A38 3.22883 -0.00013 0.00000 0.00003 0.00002 3.22885 A39 3.17272 0.00001 0.00000 -0.01400 -0.01400 3.15872 D1 -3.06308 -0.00005 0.00000 0.00645 0.00645 -3.05662 D2 -0.57528 0.00001 0.00000 0.01258 0.01258 -0.56270 D3 1.11494 0.00001 0.00000 0.01056 0.01056 1.12550 D4 -0.96394 -0.00003 0.00000 0.00886 0.00886 -0.95508 D5 1.52386 0.00003 0.00000 0.01499 0.01499 1.53885 D6 -3.06911 0.00003 0.00000 0.01297 0.01297 -3.05614 D7 1.00849 -0.00003 0.00000 0.00818 0.00818 1.01667 D8 -2.78689 0.00003 0.00000 0.01431 0.01431 -2.77259 D9 -1.09667 0.00002 0.00000 0.01229 0.01229 -1.08438 D10 -1.14149 0.00001 0.00000 0.01688 0.01688 -1.12461 D11 0.95938 0.00002 0.00000 0.01755 0.01755 0.97693 D12 3.04264 0.00001 0.00000 0.01763 0.01763 3.06026 D13 3.08316 -0.00002 0.00000 0.01495 0.01495 3.09811 D14 -1.09916 -0.00001 0.00000 0.01563 0.01563 -1.08353 D15 0.98410 -0.00001 0.00000 0.01570 0.01570 0.99980 D16 1.05565 -0.00000 0.00000 0.01510 0.01510 1.07076 D17 -3.12666 0.00001 0.00000 0.01577 0.01577 -3.11089 D18 -1.04340 0.00000 0.00000 0.01585 0.01585 -1.02756 D19 -3.04497 0.00006 0.00000 0.00478 0.00478 -3.04018 D20 -0.78633 0.00001 0.00000 0.00161 0.00161 -0.78472 D21 1.23228 0.00004 0.00000 0.00196 0.00196 1.23424 D22 0.75796 0.00001 0.00000 -0.00142 -0.00142 0.75654 D23 3.01660 -0.00005 0.00000 -0.00459 -0.00459 3.01201 D24 -1.24798 -0.00002 0.00000 -0.00424 -0.00425 -1.25222 D25 -0.99610 -0.00001 0.00000 -0.00045 -0.00045 -0.99656 D26 1.26254 -0.00006 0.00000 -0.00363 -0.00363 1.25891 D27 -3.00204 -0.00003 0.00000 -0.00328 -0.00328 -3.00532 D28 -3.07488 0.00003 0.00000 -0.06430 -0.06431 -3.13919 D29 1.08692 0.00003 0.00000 -0.06319 -0.06319 1.02372 D30 -0.94888 0.00002 0.00000 -0.06114 -0.06112 -1.01000 D31 2.14250 -0.00005 0.00000 -0.19280 -0.19279 1.94970 D32 -2.01443 -0.00016 0.00000 -0.19506 -0.19506 -2.20949 D33 0.10303 -0.00008 0.00000 -0.19509 -0.19509 -0.09206 D34 1.03807 0.00009 0.00000 0.00711 0.00711 1.04519 D35 3.13911 0.00008 0.00000 0.00710 0.00710 -3.13697 D36 -1.04513 0.00009 0.00000 0.00700 0.00700 -1.03813 D37 -3.08012 -0.00002 0.00000 0.00738 0.00738 -3.07274 D38 -0.97908 -0.00003 0.00000 0.00737 0.00737 -0.97171 D39 1.11986 -0.00002 0.00000 0.00727 0.00727 1.12713 D40 -1.11577 0.00003 0.00000 0.00779 0.00779 -1.10797 D41 0.98527 0.00002 0.00000 0.00778 0.00778 0.99305 D42 3.08422 0.00003 0.00000 0.00768 0.00768 3.09190 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.513996 0.001800 NO RMS Displacement 0.120699 0.001200 NO Predicted change in Energy=-3.397661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299927 -0.122975 -0.157230 2 6 0 0.089286 -0.040758 1.293897 3 6 0 1.465573 -0.211270 1.654436 4 1 0 1.644286 -0.236316 2.729206 5 1 0 1.955936 -1.048712 1.153655 6 1 0 -0.458673 0.701489 1.865659 7 6 0 -1.759979 0.181504 -0.482286 8 1 0 -2.425544 -0.556846 -0.034363 9 1 0 -2.047125 1.168463 -0.109670 10 1 0 -1.919158 0.175557 -1.562852 11 1 0 0.340879 0.613462 -0.660531 12 1 0 -0.004287 -1.096626 -0.556917 13 1 0 2.051687 0.818442 1.247397 14 8 0 2.823155 1.950971 0.843555 15 6 0 4.149432 1.754341 1.203541 16 1 0 4.801332 1.619108 0.315906 17 6 0 4.731861 2.906322 2.032588 18 1 0 4.164936 3.037159 2.959321 19 1 0 5.780163 2.721060 2.295339 20 1 0 4.682104 3.845415 1.472731 21 1 0 4.271708 0.821560 1.794326 22 17 0 -1.122360 -1.694809 2.223453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504665 0.000000 3 C 2.531189 1.432909 0.000000 4 H 3.481999 2.125177 1.089815 0.000000 5 H 2.768452 2.126034 1.092038 1.799854 0.000000 6 H 2.190211 1.085404 2.140202 2.459192 3.066022 7 C 1.526473 2.573715 3.888963 4.698645 4.242376 8 H 2.172922 2.890500 4.255849 4.929865 4.566256 9 H 2.173195 2.827803 4.165907 4.864065 4.747247 10 H 2.164903 3.498808 4.685827 5.593704 4.888210 11 H 1.098309 2.076317 2.702626 3.729786 2.943213 12 H 1.093229 2.132868 2.799004 3.775781 2.602081 13 H 2.896434 2.142756 1.252804 1.863933 1.871956 14 O 3.880266 3.412306 2.678777 3.119236 3.137886 15 C 5.017251 4.440195 3.357087 3.544873 3.559638 16 H 5.411243 5.090677 4.033514 4.385607 3.989406 17 C 6.268240 5.548373 4.531117 4.460333 4.911271 18 H 6.295580 5.371976 4.420586 4.137906 4.983417 19 H 7.146406 6.404421 5.255950 5.102920 5.489930 20 H 6.574612 6.018995 5.180327 5.240954 5.611264 21 H 5.059699 4.299613 2.993443 2.982691 3.044860 22 Cl 2.968958 2.251232 3.036785 3.168173 3.322321 6 7 8 9 10 6 H 0.000000 7 C 2.734342 0.000000 8 H 3.010328 1.090308 0.000000 9 H 2.577435 1.093337 1.767927 0.000000 10 H 3.763551 1.092244 1.768932 1.764647 0.000000 11 H 2.651164 2.152200 3.068356 2.512775 2.472592 12 H 3.050993 2.172933 2.535135 3.082831 2.509399 13 H 2.588017 4.233945 4.855916 4.331790 4.906975 14 O 3.657362 5.088613 5.882918 5.024001 5.606462 15 C 4.773000 6.343262 7.078440 6.361218 6.853705 16 H 5.559803 6.764216 7.555475 6.876449 7.125907 17 C 5.641878 7.476176 8.215489 7.318748 8.038676 18 H 5.294261 7.423209 8.081673 7.176380 8.102778 19 H 6.571633 8.427235 9.138151 8.334331 8.980243 20 H 6.038729 7.664644 8.495287 7.413001 8.139980 21 H 4.732442 6.478725 7.077944 6.608569 7.072113 22 Cl 2.512119 3.353823 2.844465 3.807490 4.297588 11 12 13 14 15 11 H 0.000000 12 H 1.747649 0.000000 13 H 2.570811 3.339171 0.000000 14 O 3.195762 4.386753 1.428591 0.000000 15 C 4.391064 5.336723 2.297470 1.388259 0.000000 16 H 4.675509 5.588471 3.011526 2.074061 1.109575 17 C 5.638334 6.720136 3.486990 2.443287 1.534145 18 H 5.796640 6.843575 3.509873 2.730686 2.174540 19 H 6.539491 7.494662 4.315052 3.382988 2.187659 20 H 5.817435 7.106722 4.016520 2.727723 2.174579 21 H 4.639077 5.243273 2.286402 2.068294 1.110882 22 Cl 3.973229 3.055874 4.164576 5.546433 6.381900 16 17 18 19 20 16 H 0.000000 17 C 2.146798 0.000000 18 H 3.066514 1.094238 0.000000 19 H 2.467906 1.096494 1.774754 0.000000 20 H 2.511753 1.094445 1.769376 1.773864 0.000000 21 H 1.761337 2.148196 2.505492 2.476803 3.068477 22 Cl 7.050596 7.448406 7.133619 8.194504 8.059124 21 22 21 H 0.000000 22 Cl 5.967599 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462613 1.225872 0.441649 2 6 0 0.991781 -0.048845 -0.204439 3 6 0 -0.120419 -0.747830 0.367976 4 1 0 -0.331248 -1.708743 -0.100952 5 1 0 -0.075103 -0.841187 1.455072 6 1 0 1.040027 -0.048527 -1.288770 7 6 0 2.575060 1.978712 -0.283481 8 1 0 3.494552 1.393382 -0.309852 9 1 0 2.287530 2.206756 -1.313388 10 1 0 2.785540 2.925092 0.219569 11 1 0 0.568924 1.862684 0.487180 12 1 0 1.737818 1.025227 1.480472 13 1 0 -1.124772 -0.037972 0.129454 14 8 0 -2.340699 0.676990 -0.096877 15 6 0 -3.396672 -0.022847 0.470936 16 1 0 -3.825515 0.514175 1.342060 17 6 0 -4.542501 -0.297587 -0.511508 18 1 0 -4.186598 -0.889028 -1.360559 19 1 0 -5.360343 -0.846786 -0.030037 20 1 0 -4.946659 0.641561 -0.901978 21 1 0 -3.059783 -1.001503 0.874420 22 17 0 2.817767 -1.360935 -0.093793 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5847561 0.4953844 0.4336310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.0222504466 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.47D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 -0.019666 -0.001553 -0.001696 Ang= -2.27 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9537267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1457 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1567 191. Error on total polarization charges = 0.02477 SCF Done: E(RB3LYP) = -772.718130817 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107728 -0.000121605 0.000048634 2 6 0.000060518 0.000010687 -0.000025082 3 6 0.000167771 -0.000246969 0.000039439 4 1 -0.000032558 0.000114255 -0.000025808 5 1 -0.000037326 0.000020268 -0.000046906 6 1 0.000057678 0.000026348 -0.000031253 7 6 -0.000006327 0.000047206 -0.000048325 8 1 0.000037337 0.000042925 -0.000033771 9 1 -0.000019253 -0.000020699 0.000062729 10 1 -0.000001472 0.000053989 0.000011998 11 1 -0.000118047 0.000079887 -0.000138426 12 1 0.000023496 0.000003070 0.000017176 13 1 -0.000080482 0.000228291 0.000113551 14 8 -0.000231390 0.000106547 -0.000080710 15 6 0.000112521 -0.000227180 -0.000132964 16 1 0.000070509 0.000018584 0.000124237 17 6 -0.000082578 -0.000076272 0.000039804 18 1 -0.000047964 0.000014341 0.000008850 19 1 0.000005600 -0.000007584 -0.000032866 20 1 0.000040140 -0.000078601 0.000035983 21 1 0.000043559 0.000064687 -0.000015634 22 17 -0.000069461 -0.000052175 0.000109344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246969 RMS 0.000087320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585199 RMS 0.000093395 Search for a saddle point. Step number 19 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 13 14 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03811 0.00026 0.00128 0.00243 0.00272 Eigenvalues --- 0.00390 0.00655 0.01276 0.02649 0.03070 Eigenvalues --- 0.03267 0.03706 0.03827 0.04284 0.04407 Eigenvalues --- 0.04465 0.04487 0.04694 0.05001 0.05118 Eigenvalues --- 0.05631 0.06028 0.07385 0.07440 0.08036 Eigenvalues --- 0.08685 0.10096 0.10296 0.11003 0.11581 Eigenvalues --- 0.11829 0.11983 0.12075 0.12432 0.12508 Eigenvalues --- 0.14249 0.15707 0.15815 0.18546 0.18837 Eigenvalues --- 0.21152 0.23056 0.25316 0.26508 0.27052 Eigenvalues --- 0.27791 0.29902 0.31452 0.31866 0.31908 Eigenvalues --- 0.32258 0.32609 0.32669 0.32867 0.32905 Eigenvalues --- 0.33249 0.33674 0.34164 0.36942 0.39613 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68265 0.52559 0.37983 -0.12983 0.11202 D22 A9 D2 D8 A18 1 -0.10352 -0.07296 0.07210 0.07195 -0.07078 RFO step: Lambda0=7.284350757D-07 Lambda=-3.50887008D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05784353 RMS(Int)= 0.00142680 Iteration 2 RMS(Cart)= 0.00224825 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000051 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84340 0.00006 0.00000 -0.00009 -0.00009 2.84331 R2 2.88462 0.00000 0.00000 0.00024 0.00024 2.88485 R3 2.07550 0.00005 0.00000 0.00020 0.00020 2.07570 R4 2.06590 0.00000 0.00000 -0.00000 -0.00000 2.06590 R5 2.70780 -0.00008 0.00000 0.00032 0.00032 2.70812 R6 2.05112 -0.00003 0.00000 -0.00005 -0.00005 2.05107 R7 4.25421 0.00012 0.00000 -0.00270 -0.00270 4.25151 R8 2.05945 -0.00003 0.00000 -0.00012 -0.00012 2.05933 R9 2.06365 -0.00001 0.00000 -0.00022 -0.00022 2.06343 R10 2.36746 -0.00003 0.00000 -0.00159 -0.00159 2.36586 R11 2.06038 -0.00006 0.00000 -0.00017 -0.00017 2.06021 R12 2.06611 -0.00000 0.00000 0.00003 0.00003 2.06613 R13 2.06404 -0.00001 0.00000 -0.00005 -0.00005 2.06399 R14 2.69965 -0.00015 0.00000 0.00222 0.00222 2.70186 R15 2.62343 0.00015 0.00000 0.00040 0.00040 2.62383 R16 2.09679 -0.00006 0.00000 -0.00073 -0.00073 2.09606 R17 2.89911 -0.00010 0.00000 0.00044 0.00044 2.89955 R18 2.09926 -0.00006 0.00000 -0.00013 -0.00013 2.09913 R19 2.06781 0.00003 0.00000 0.00009 0.00009 2.06790 R20 2.07207 -0.00001 0.00000 0.00009 0.00009 2.07216 R21 2.06820 -0.00008 0.00000 -0.00008 -0.00008 2.06813 A1 2.02849 -0.00011 0.00000 -0.00011 -0.00011 2.02838 A2 1.82801 0.00014 0.00000 0.00031 0.00031 1.82832 A3 1.90848 0.00002 0.00000 0.00051 0.00051 1.90899 A4 1.90364 -0.00011 0.00000 -0.00154 -0.00154 1.90210 A5 1.93741 0.00007 0.00000 0.00049 0.00049 1.93790 A6 1.84612 -0.00000 0.00000 0.00034 0.00034 1.84646 A7 2.07671 0.00010 0.00000 0.00010 0.00009 2.07681 A8 1.99853 -0.00005 0.00000 -0.00081 -0.00081 1.99772 A9 1.79143 0.00006 0.00000 0.00182 0.00181 1.79325 A10 2.01942 -0.00006 0.00000 -0.00080 -0.00081 2.01862 A11 1.90247 -0.00007 0.00000 0.00011 0.00011 1.90258 A12 1.58401 -0.00000 0.00000 0.00030 0.00030 1.58431 A13 1.99147 -0.00005 0.00000 -0.00052 -0.00052 1.99096 A14 1.99014 -0.00002 0.00000 0.00036 0.00036 1.99050 A15 1.84398 -0.00002 0.00000 -0.00213 -0.00213 1.84185 A16 1.94012 0.00008 0.00000 0.00129 0.00129 1.94141 A17 1.83650 -0.00005 0.00000 -0.00130 -0.00130 1.83520 A18 1.84547 0.00006 0.00000 0.00214 0.00214 1.84761 A19 1.94048 -0.00001 0.00000 0.00029 0.00029 1.94076 A20 1.93766 -0.00001 0.00000 -0.00030 -0.00030 1.93737 A21 1.92728 0.00002 0.00000 0.00014 0.00014 1.92742 A22 1.88701 -0.00001 0.00000 -0.00048 -0.00048 1.88653 A23 1.88997 0.00000 0.00000 0.00023 0.00023 1.89020 A24 1.87948 0.00000 0.00000 0.00012 0.00012 1.87960 A25 1.90744 -0.00059 0.00000 -0.00691 -0.00691 1.90053 A26 1.95100 0.00016 0.00000 -0.00066 -0.00066 1.95034 A27 1.97846 -0.00015 0.00000 0.00092 0.00092 1.97938 A28 1.94120 0.00006 0.00000 0.00009 0.00009 1.94128 A29 1.87630 0.00000 0.00000 0.00057 0.00057 1.87687 A30 1.83220 -0.00001 0.00000 -0.00018 -0.00018 1.83202 A31 1.87688 -0.00006 0.00000 -0.00081 -0.00081 1.87607 A32 1.92918 -0.00001 0.00000 0.00001 0.00001 1.92919 A33 1.94505 -0.00002 0.00000 0.00019 0.00019 1.94524 A34 1.92902 0.00000 0.00000 -0.00025 -0.00025 1.92877 A35 1.88871 0.00003 0.00000 0.00022 0.00022 1.88893 A36 1.88293 0.00000 0.00000 -0.00009 -0.00009 1.88284 A37 1.88706 -0.00001 0.00000 -0.00008 -0.00008 1.88699 A38 3.22885 0.00041 0.00000 0.00326 0.00326 3.23211 A39 3.15872 0.00009 0.00000 0.00732 0.00732 3.16604 D1 -3.05662 0.00004 0.00000 -0.00393 -0.00393 -3.06056 D2 -0.56270 0.00002 0.00000 -0.00653 -0.00653 -0.56923 D3 1.12550 0.00003 0.00000 -0.00554 -0.00554 1.11996 D4 -0.95508 -0.00006 0.00000 -0.00573 -0.00573 -0.96080 D5 1.53885 -0.00009 0.00000 -0.00833 -0.00833 1.53052 D6 -3.05614 -0.00008 0.00000 -0.00733 -0.00733 -3.06347 D7 1.01667 0.00001 0.00000 -0.00496 -0.00496 1.01171 D8 -2.77259 -0.00002 0.00000 -0.00756 -0.00756 -2.78015 D9 -1.08438 -0.00001 0.00000 -0.00657 -0.00657 -1.09095 D10 -1.12461 -0.00000 0.00000 -0.01258 -0.01258 -1.13719 D11 0.97693 -0.00003 0.00000 -0.01320 -0.01320 0.96374 D12 3.06026 -0.00002 0.00000 -0.01315 -0.01315 3.04712 D13 3.09811 -0.00003 0.00000 -0.01176 -0.01176 3.08636 D14 -1.08353 -0.00006 0.00000 -0.01237 -0.01237 -1.09590 D15 0.99980 -0.00004 0.00000 -0.01233 -0.01233 0.98748 D16 1.07076 -0.00000 0.00000 -0.01153 -0.01153 1.05922 D17 -3.11089 -0.00003 0.00000 -0.01215 -0.01215 -3.12304 D18 -1.02756 -0.00001 0.00000 -0.01210 -0.01210 -1.03966 D19 -3.04018 -0.00007 0.00000 -0.00172 -0.00172 -3.04191 D20 -0.78472 -0.00002 0.00000 -0.00000 -0.00000 -0.78472 D21 1.23424 0.00003 0.00000 0.00145 0.00145 1.23568 D22 0.75654 -0.00005 0.00000 0.00091 0.00091 0.75745 D23 3.01201 0.00001 0.00000 0.00263 0.00263 3.01463 D24 -1.25222 0.00005 0.00000 0.00408 0.00407 -1.24815 D25 -0.99656 0.00002 0.00000 0.00084 0.00084 -0.99572 D26 1.25891 0.00007 0.00000 0.00256 0.00256 1.26147 D27 -3.00532 0.00012 0.00000 0.00401 0.00401 -3.00131 D28 -3.13919 -0.00006 0.00000 0.03395 0.03395 -3.10524 D29 1.02372 0.00000 0.00000 0.03444 0.03444 1.05816 D30 -1.01000 0.00000 0.00000 0.03378 0.03379 -0.97621 D31 1.94970 0.00013 0.00000 0.08847 0.08847 2.03818 D32 -2.20949 0.00014 0.00000 0.08940 0.08940 -2.12009 D33 -0.09206 0.00000 0.00000 0.08906 0.08906 -0.00300 D34 1.04519 -0.00008 0.00000 -0.00019 -0.00019 1.04500 D35 -3.13697 -0.00005 0.00000 0.00022 0.00022 -3.13676 D36 -1.03813 -0.00007 0.00000 0.00008 0.00008 -1.03805 D37 -3.07274 0.00003 0.00000 -0.00000 -0.00000 -3.07274 D38 -0.97171 0.00006 0.00000 0.00041 0.00041 -0.97130 D39 1.12713 0.00003 0.00000 0.00027 0.00027 1.12740 D40 -1.10797 -0.00001 0.00000 -0.00032 -0.00032 -1.10829 D41 0.99305 0.00001 0.00000 0.00009 0.00009 0.99314 D42 3.09190 -0.00001 0.00000 -0.00005 -0.00005 3.09184 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.241123 0.001800 NO RMS Displacement 0.058613 0.001200 NO Predicted change in Energy=-1.769128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292268 -0.131641 -0.151225 2 6 0 0.088776 -0.011865 1.299404 3 6 0 1.464142 -0.166017 1.671305 4 1 0 1.636813 -0.162028 2.747280 5 1 0 1.961935 -1.012591 1.194011 6 1 0 -0.464810 0.743079 1.848630 7 6 0 -1.753515 0.151702 -0.490311 8 1 0 -2.413754 -0.589202 -0.038958 9 1 0 -2.054960 1.139135 -0.130418 10 1 0 -1.904681 0.132196 -1.571841 11 1 0 0.342935 0.600002 -0.668645 12 1 0 0.014997 -1.111088 -0.527282 13 1 0 2.043937 0.857644 1.243097 14 8 0 2.816569 1.980937 0.812420 15 6 0 4.146377 1.768014 1.150251 16 1 0 4.793872 1.706527 0.251768 17 6 0 4.725163 2.856637 2.063607 18 1 0 4.162272 2.910914 3.000448 19 1 0 5.776306 2.659741 2.305953 20 1 0 4.665420 3.835846 1.578528 21 1 0 4.279079 0.793566 1.666729 22 17 0 -1.119320 -1.644966 2.266412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504615 0.000000 3 C 2.531358 1.433075 0.000000 4 H 3.481897 2.124926 1.089749 0.000000 5 H 2.768965 2.126331 1.091922 1.800502 0.000000 6 H 2.189595 1.085379 2.139803 2.458375 3.065941 7 C 1.526599 2.573689 3.889325 4.698377 4.242298 8 H 2.173169 2.896064 4.259361 4.934844 4.565755 9 H 2.173105 2.822197 4.163377 4.858328 4.745469 10 H 2.165094 3.498381 4.685712 5.593170 4.889907 11 H 1.098413 2.076583 2.705413 3.731401 2.948068 12 H 1.093228 2.133194 2.797671 3.775415 2.600599 13 H 2.894940 2.140531 1.251961 1.862269 1.872676 14 O 3.880267 3.413102 2.678835 3.118943 3.136435 15 C 5.000410 4.433321 3.347590 3.545909 3.536307 16 H 5.423107 5.117454 4.075366 4.436902 4.037486 17 C 6.245791 5.505306 4.463698 4.372374 4.833483 18 H 6.247649 5.294295 4.302794 3.985600 4.847535 19 H 7.117383 6.363853 5.194463 5.029170 5.410349 20 H 6.581161 5.985688 5.125592 5.149896 5.564533 21 H 5.005815 4.282790 2.974003 3.010369 2.975706 22 Cl 2.969702 2.249804 3.035740 3.166482 3.323262 6 7 8 9 10 6 H 0.000000 7 C 2.735166 0.000000 8 H 3.022638 1.090217 0.000000 9 H 2.569449 1.093350 1.767553 0.000000 10 H 3.761120 1.092217 1.768983 1.764712 0.000000 11 H 2.647564 2.151251 3.067580 2.516000 2.467060 12 H 3.051739 2.173395 2.531730 3.083136 2.514363 13 H 2.583332 4.233640 4.858810 4.332059 4.903237 14 O 3.656976 5.092041 5.889544 5.032829 5.602923 15 C 4.775067 6.333453 7.071491 6.363346 6.833811 16 H 5.579600 6.770262 7.569991 6.882913 7.118615 17 C 5.607955 7.470773 8.201141 7.330322 8.037032 18 H 5.237946 7.402377 8.045676 7.183000 8.089191 19 H 6.544790 8.414723 9.117638 8.341275 8.967905 20 H 5.996451 7.684773 8.503647 7.440178 8.173620 21 H 4.747644 6.438712 7.043822 6.593118 7.011749 22 Cl 2.511112 3.351081 2.846915 3.790967 4.302009 11 12 13 14 15 11 H 0.000000 12 H 1.747958 0.000000 13 H 2.571876 3.335678 0.000000 14 O 3.196779 4.382262 1.429765 0.000000 15 C 4.374791 5.307696 2.292955 1.388472 0.000000 16 H 4.677862 5.602099 3.043925 2.073489 1.109190 17 C 5.635736 6.681408 3.443571 2.444392 1.534377 18 H 5.778398 6.769141 3.433881 2.731893 2.174788 19 H 6.527808 7.445741 4.278761 3.384000 2.188035 20 H 5.848448 7.108658 3.981755 2.728710 2.174571 21 H 4.580902 5.159824 2.275836 2.068484 1.110814 22 Cl 3.973995 3.062095 4.161301 5.545492 6.373524 16 17 18 19 20 16 H 0.000000 17 C 2.147145 0.000000 18 H 3.066709 1.094286 0.000000 19 H 2.468495 1.096541 1.774970 0.000000 20 H 2.512129 1.094405 1.769325 1.773820 0.000000 21 H 1.760859 2.147734 2.505117 2.476470 3.067981 22 Cl 7.089227 7.379942 7.013563 8.129067 7.998481 21 22 21 H 0.000000 22 Cl 5.953887 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464208 1.228807 0.430337 2 6 0 0.985749 -0.046886 -0.208061 3 6 0 -0.137808 -0.729924 0.361836 4 1 0 -0.355065 -1.691944 -0.101704 5 1 0 -0.102159 -0.814261 1.449913 6 1 0 1.040264 -0.054944 -1.292039 7 6 0 2.593325 1.961308 -0.290110 8 1 0 3.509775 1.370806 -0.289495 9 1 0 2.324696 2.170122 -1.329172 10 1 0 2.800421 2.916406 0.197575 11 1 0 0.578078 1.877282 0.457955 12 1 0 1.724774 1.036369 1.474473 13 1 0 -1.131230 -0.012005 0.106666 14 8 0 -2.340731 0.713090 -0.129081 15 6 0 -3.393071 0.041983 0.479236 16 1 0 -3.860648 0.650719 1.279932 17 6 0 -4.502595 -0.366090 -0.498898 18 1 0 -4.106260 -1.029135 -1.273981 19 1 0 -5.318262 -0.888462 0.015119 20 1 0 -4.921470 0.515896 -0.993231 21 1 0 -3.041137 -0.880331 0.988536 22 17 0 2.795601 -1.376848 -0.076702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5661544 0.4997152 0.4362659 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.4405503017 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.46D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999949 0.010016 0.000696 0.001254 Ang= 1.16 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9483852. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 496. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1326 691. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1462 839. Error on total polarization charges = 0.02486 SCF Done: E(RB3LYP) = -772.718146031 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015722 0.000002191 -0.000007706 2 6 -0.000033894 -0.000009245 0.000000986 3 6 0.000045698 -0.000000889 0.000012210 4 1 -0.000004696 -0.000023544 0.000002728 5 1 -0.000007741 -0.000012716 0.000000427 6 1 0.000006684 0.000008514 0.000001034 7 6 -0.000002479 -0.000007472 0.000005517 8 1 -0.000007508 -0.000006641 -0.000005765 9 1 -0.000004113 0.000001018 0.000011674 10 1 -0.000000999 0.000016824 0.000000306 11 1 -0.000020047 0.000004755 -0.000006899 12 1 0.000004724 0.000002730 -0.000001714 13 1 -0.000025898 0.000025561 -0.000006318 14 8 -0.000005414 -0.000100858 0.000011556 15 6 -0.000029829 0.000010278 -0.000097459 16 1 -0.000009742 0.000009376 -0.000024232 17 6 -0.000056477 0.000054014 0.000110091 18 1 0.000067814 0.000009253 0.000015008 19 1 0.000004937 -0.000003894 0.000000093 20 1 0.000080774 0.000013583 0.000019143 21 1 -0.000005441 -0.000008489 -0.000017489 22 17 0.000019372 0.000015653 -0.000023190 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110091 RMS 0.000030316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204972 RMS 0.000037855 Search for a saddle point. Step number 20 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 13 14 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03812 -0.00028 0.00157 0.00250 0.00274 Eigenvalues --- 0.00395 0.00636 0.01278 0.02652 0.03067 Eigenvalues --- 0.03261 0.03705 0.03831 0.04284 0.04409 Eigenvalues --- 0.04465 0.04487 0.04693 0.04997 0.05116 Eigenvalues --- 0.05632 0.06031 0.07355 0.07427 0.08036 Eigenvalues --- 0.08687 0.10097 0.10297 0.11003 0.11582 Eigenvalues --- 0.11820 0.11982 0.12064 0.12431 0.12505 Eigenvalues --- 0.14248 0.15706 0.15815 0.18521 0.18833 Eigenvalues --- 0.21151 0.23053 0.25309 0.26508 0.27054 Eigenvalues --- 0.27791 0.29902 0.31451 0.31867 0.31907 Eigenvalues --- 0.32258 0.32609 0.32669 0.32868 0.32906 Eigenvalues --- 0.33248 0.33674 0.34164 0.36931 0.39617 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68299 0.52530 0.37992 -0.12981 0.11118 D22 A9 D2 D8 A18 1 -0.10405 -0.07302 0.07168 0.07150 -0.07101 RFO step: Lambda0=1.890452136D-08 Lambda=-3.06304855D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16834220 RMS(Int)= 0.03383696 Iteration 2 RMS(Cart)= 0.13285329 RMS(Int)= 0.00666220 Iteration 3 RMS(Cart)= 0.01075861 RMS(Int)= 0.00004085 Iteration 4 RMS(Cart)= 0.00006498 RMS(Int)= 0.00000599 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84331 0.00003 0.00000 0.00063 0.00063 2.84394 R2 2.88485 -0.00000 0.00000 0.00018 0.00018 2.88503 R3 2.07570 -0.00001 0.00000 -0.00045 -0.00045 2.07525 R4 2.06590 0.00000 0.00000 0.00009 0.00009 2.06599 R5 2.70812 0.00005 0.00000 0.00092 0.00092 2.70904 R6 2.05107 0.00001 0.00000 0.00005 0.00005 2.05112 R7 4.25151 -0.00003 0.00000 -0.00561 -0.00561 4.24590 R8 2.05933 0.00001 0.00000 0.00007 0.00007 2.05940 R9 2.06343 0.00000 0.00000 0.00003 0.00003 2.06346 R10 2.36586 0.00003 0.00000 0.00219 0.00219 2.36806 R11 2.06021 0.00001 0.00000 0.00007 0.00007 2.06028 R12 2.06613 -0.00000 0.00000 0.00004 0.00004 2.06617 R13 2.06399 0.00000 0.00000 0.00011 0.00011 2.06410 R14 2.70186 0.00002 0.00000 -0.00654 -0.00654 2.69532 R15 2.62383 0.00003 0.00000 -0.00108 -0.00108 2.62275 R16 2.09606 0.00001 0.00000 -0.00106 -0.00106 2.09500 R17 2.89955 0.00018 0.00000 0.00461 0.00461 2.90416 R18 2.09913 -0.00000 0.00000 0.00037 0.00037 2.09950 R19 2.06790 -0.00002 0.00000 -0.00033 -0.00033 2.06757 R20 2.07216 0.00000 0.00000 0.00047 0.00047 2.07263 R21 2.06813 0.00000 0.00000 0.00029 0.00029 2.06842 A1 2.02838 0.00003 0.00000 0.00172 0.00172 2.03010 A2 1.82832 -0.00000 0.00000 0.00112 0.00112 1.82943 A3 1.90899 -0.00001 0.00000 -0.00140 -0.00140 1.90760 A4 1.90210 -0.00001 0.00000 -0.00106 -0.00106 1.90103 A5 1.93790 -0.00001 0.00000 -0.00078 -0.00078 1.93712 A6 1.84646 0.00000 0.00000 0.00042 0.00042 1.84688 A7 2.07681 -0.00000 0.00000 -0.00130 -0.00130 2.07551 A8 1.99772 0.00001 0.00000 0.00058 0.00058 1.99830 A9 1.79325 -0.00001 0.00000 0.00035 0.00034 1.79359 A10 2.01862 0.00001 0.00000 0.00113 0.00113 2.01975 A11 1.90258 -0.00000 0.00000 -0.00111 -0.00111 1.90147 A12 1.58431 0.00000 0.00000 0.00046 0.00046 1.58477 A13 1.99096 0.00001 0.00000 0.00009 0.00008 1.99104 A14 1.99050 -0.00005 0.00000 -0.00283 -0.00284 1.98766 A15 1.84185 0.00005 0.00000 0.00097 0.00097 1.84282 A16 1.94141 0.00001 0.00000 -0.00007 -0.00005 1.94136 A17 1.83520 -0.00002 0.00000 0.00149 0.00150 1.83670 A18 1.84761 0.00001 0.00000 0.00090 0.00090 1.84852 A19 1.94076 0.00001 0.00000 0.00063 0.00063 1.94139 A20 1.93737 0.00000 0.00000 0.00029 0.00029 1.93765 A21 1.92742 -0.00001 0.00000 -0.00080 -0.00080 1.92662 A22 1.88653 -0.00000 0.00000 0.00017 0.00017 1.88670 A23 1.89020 -0.00000 0.00000 0.00002 0.00002 1.89021 A24 1.87960 0.00000 0.00000 -0.00033 -0.00033 1.87927 A25 1.90053 0.00005 0.00000 0.01490 0.01490 1.91542 A26 1.95034 -0.00007 0.00000 -0.00702 -0.00702 1.94332 A27 1.97938 0.00020 0.00000 0.00860 0.00860 1.98798 A28 1.94128 -0.00008 0.00000 -0.00080 -0.00081 1.94048 A29 1.87687 -0.00004 0.00000 0.00002 0.00003 1.87689 A30 1.83202 0.00002 0.00000 -0.00006 -0.00007 1.83195 A31 1.87607 -0.00005 0.00000 -0.00119 -0.00120 1.87487 A32 1.92919 0.00008 0.00000 0.00419 0.00419 1.93338 A33 1.94524 -0.00004 0.00000 -0.00327 -0.00327 1.94198 A34 1.92877 0.00006 0.00000 0.00162 0.00161 1.93038 A35 1.88893 -0.00004 0.00000 -0.00252 -0.00252 1.88641 A36 1.88284 -0.00003 0.00000 0.00179 0.00177 1.88461 A37 1.88699 -0.00004 0.00000 -0.00186 -0.00186 1.88513 A38 3.23211 0.00005 0.00000 -0.01045 -0.01045 3.22166 A39 3.16604 -0.00002 0.00000 0.01900 0.01900 3.18503 D1 -3.06056 -0.00003 0.00000 -0.00824 -0.00824 -3.06880 D2 -0.56923 -0.00001 0.00000 -0.00717 -0.00717 -0.57640 D3 1.11996 -0.00001 0.00000 -0.00631 -0.00632 1.11365 D4 -0.96080 -0.00002 0.00000 -0.00775 -0.00775 -0.96856 D5 1.53052 -0.00000 0.00000 -0.00668 -0.00668 1.52384 D6 -3.06347 -0.00000 0.00000 -0.00583 -0.00583 -3.06930 D7 1.01171 -0.00002 0.00000 -0.00733 -0.00733 1.00438 D8 -2.78015 -0.00000 0.00000 -0.00626 -0.00626 -2.78640 D9 -1.09095 -0.00000 0.00000 -0.00540 -0.00540 -1.09636 D10 -1.13719 -0.00000 0.00000 -0.01341 -0.01341 -1.15059 D11 0.96374 0.00000 0.00000 -0.01257 -0.01257 0.95116 D12 3.04712 0.00000 0.00000 -0.01331 -0.01331 3.03380 D13 3.08636 -0.00001 0.00000 -0.01518 -0.01518 3.07118 D14 -1.09590 -0.00001 0.00000 -0.01435 -0.01435 -1.11025 D15 0.98748 -0.00001 0.00000 -0.01509 -0.01509 0.97239 D16 1.05922 -0.00001 0.00000 -0.01461 -0.01461 1.04461 D17 -3.12304 -0.00000 0.00000 -0.01378 -0.01378 -3.13681 D18 -1.03966 -0.00000 0.00000 -0.01452 -0.01452 -1.05417 D19 -3.04191 0.00004 0.00000 0.00873 0.00873 -3.03317 D20 -0.78472 0.00001 0.00000 0.00606 0.00606 -0.77866 D21 1.23568 0.00002 0.00000 0.00628 0.00627 1.24196 D22 0.75745 0.00002 0.00000 0.00786 0.00786 0.76530 D23 3.01463 -0.00001 0.00000 0.00518 0.00518 3.01982 D24 -1.24815 0.00000 0.00000 0.00540 0.00540 -1.24275 D25 -0.99572 0.00001 0.00000 0.00743 0.00743 -0.98829 D26 1.26147 -0.00001 0.00000 0.00475 0.00476 1.26623 D27 -3.00131 -0.00000 0.00000 0.00497 0.00497 -2.99634 D28 -3.10524 0.00006 0.00000 0.35621 0.35621 -2.74903 D29 1.05816 0.00004 0.00000 0.35088 0.35085 1.40901 D30 -0.97621 0.00005 0.00000 0.34870 0.34873 -0.62748 D31 2.03818 -0.00002 0.00000 0.24788 0.24789 2.28607 D32 -2.12009 0.00003 0.00000 0.24893 0.24892 -1.87118 D33 -0.00300 0.00005 0.00000 0.25295 0.25295 0.24994 D34 1.04500 0.00001 0.00000 0.00234 0.00234 1.04734 D35 -3.13676 -0.00001 0.00000 -0.00019 -0.00019 -3.13695 D36 -1.03805 -0.00005 0.00000 -0.00361 -0.00361 -1.04166 D37 -3.07274 0.00003 0.00000 -0.00085 -0.00084 -3.07358 D38 -0.97130 0.00001 0.00000 -0.00338 -0.00337 -0.97468 D39 1.12740 -0.00002 0.00000 -0.00679 -0.00679 1.12060 D40 -1.10829 0.00001 0.00000 -0.00148 -0.00147 -1.10977 D41 0.99314 -0.00001 0.00000 -0.00401 -0.00401 0.98913 D42 3.09184 -0.00005 0.00000 -0.00742 -0.00743 3.08441 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 1.098392 0.001800 NO RMS Displacement 0.290887 0.001200 NO Predicted change in Energy=-1.490396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.216709 -0.152138 -0.108849 2 6 0 0.032446 0.084128 1.356407 3 6 0 1.378394 0.035028 1.847438 4 1 0 1.459171 0.110460 2.931607 5 1 0 1.957910 -0.807917 1.465425 6 1 0 -0.605592 0.838712 1.805427 7 6 0 -1.657993 0.010877 -0.585208 8 1 0 -2.306073 -0.750412 -0.150376 9 1 0 -2.053726 0.991984 -0.309011 10 1 0 -1.711150 -0.073931 -1.672886 11 1 0 0.413953 0.585054 -0.623439 12 1 0 0.180085 -1.131446 -0.389494 13 1 0 1.936658 1.065212 1.403166 14 8 0 2.681161 2.191100 0.942263 15 6 0 4.037604 1.898352 0.967191 16 1 0 4.525251 2.163136 0.007429 17 6 0 4.807876 2.610853 2.090056 18 1 0 4.411896 2.330518 3.070714 19 1 0 5.873706 2.353129 2.066929 20 1 0 4.720079 3.697118 1.988159 21 1 0 4.210693 0.807305 1.085485 22 17 0 -1.160356 -1.550582 2.332728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504950 0.000000 3 C 2.531096 1.433561 0.000000 4 H 3.481653 2.125439 1.089787 0.000000 5 H 2.763576 2.124862 1.091938 1.800513 0.000000 6 H 2.190312 1.085407 2.140998 2.462089 3.065702 7 C 1.526692 2.575426 3.890758 4.700491 4.236776 8 H 2.173729 2.904397 4.264208 4.941334 4.560226 9 H 2.173410 2.819563 4.164791 4.859952 4.741464 10 H 2.164644 3.498818 4.685066 5.593415 4.883619 11 H 1.098175 2.077562 2.708858 3.735783 2.947460 12 H 1.093276 2.132508 2.792933 3.769364 2.589605 13 H 2.899159 2.142600 1.253123 1.864317 1.874284 14 O 3.872112 3.409770 2.676787 3.127269 3.129041 15 C 4.843713 4.414089 3.364255 3.701865 3.449241 16 H 5.278276 5.131014 4.221041 4.707987 4.188574 17 C 6.141316 5.452275 4.295938 4.263097 4.494493 18 H 6.139803 5.211976 3.995974 3.696835 4.295204 19 H 6.935671 6.306625 5.062568 5.026465 5.068282 20 H 6.601976 5.952034 4.959593 4.938393 5.310195 21 H 4.684961 4.249015 3.032970 3.385947 2.797916 22 Cl 2.967729 2.246833 3.032312 3.159056 3.320745 6 7 8 9 10 6 H 0.000000 7 C 2.740071 0.000000 8 H 3.040084 1.090252 0.000000 9 H 2.567378 1.093371 1.767706 0.000000 10 H 3.762159 1.092274 1.769067 1.764565 0.000000 11 H 2.646357 2.150372 3.066887 2.520694 2.460013 12 H 3.052292 2.172955 2.526528 3.083073 2.518373 13 H 2.583825 4.241081 4.869368 4.342819 4.905737 14 O 3.657424 5.090657 5.892270 5.042095 5.591223 15 C 4.835778 6.197768 6.964707 6.289237 6.626318 16 H 5.595752 6.573883 7.428368 6.689893 6.835249 17 C 5.703257 7.464876 8.180826 7.447003 7.991590 18 H 5.385316 7.455873 8.062174 7.417445 8.110167 19 H 6.659065 8.321446 9.025364 8.387013 8.798118 20 H 6.047037 7.803229 8.586074 7.647168 8.305708 21 H 4.869898 6.153616 6.813375 6.420411 6.591921 22 Cl 2.508891 3.346663 2.849341 3.773796 4.304512 11 12 13 14 15 11 H 0.000000 12 H 1.748084 0.000000 13 H 2.579983 3.335339 0.000000 14 O 3.189207 4.366723 1.426303 0.000000 15 C 4.169617 5.089276 2.301776 1.387898 0.000000 16 H 4.448720 5.467384 3.139161 2.067695 1.108627 17 C 5.547385 6.447436 3.332374 2.452864 1.536815 18 H 5.716377 6.470430 3.241684 2.746850 2.179832 19 H 6.338223 7.112918 4.195195 3.388727 2.188039 20 H 5.920145 7.041294 3.875123 2.742112 2.178005 21 H 4.169539 4.709578 2.310557 2.067576 1.111007 22 Cl 3.972193 3.063160 4.159082 5.539930 6.385814 16 17 18 19 20 16 H 0.000000 17 C 2.148875 0.000000 18 H 3.069947 1.094110 0.000000 19 H 2.469002 1.096791 1.773410 0.000000 20 H 2.512837 1.094561 1.770451 1.772954 0.000000 21 H 1.760519 2.149087 2.510337 2.473543 3.070067 22 Cl 7.178080 7.279850 6.830633 8.049076 7.889017 21 22 21 H 0.000000 22 Cl 5.996951 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402646 1.216045 0.416196 2 6 0 0.988035 -0.058510 -0.268261 3 6 0 -0.170650 -0.755681 0.207661 4 1 0 -0.337890 -1.719654 -0.272362 5 1 0 -0.219216 -0.841723 1.295120 6 1 0 1.128138 -0.057435 -1.344588 7 6 0 2.584548 1.961190 -0.199154 8 1 0 3.504657 1.382899 -0.111823 9 1 0 2.410742 2.164967 -1.259213 10 1 0 2.733011 2.919852 0.302830 11 1 0 0.514131 1.859981 0.372886 12 1 0 1.574871 1.016805 1.477278 13 1 0 -1.149746 -0.047870 -0.125038 14 8 0 -2.336636 0.680040 -0.434522 15 6 0 -3.354912 0.306668 0.431486 16 1 0 -3.855949 1.192589 0.870984 17 6 0 -4.440683 -0.562693 -0.222054 18 1 0 -4.011665 -1.489543 -0.614443 19 1 0 -5.224374 -0.828333 0.497816 20 1 0 -4.911846 -0.029744 -1.053940 21 1 0 -2.955518 -0.257816 1.301071 22 17 0 2.790579 -1.373377 -0.003273 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5642670 0.5095437 0.4411161 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.4811752734 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.47D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 0.029376 0.001534 -0.001352 Ang= 3.37 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9409323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1538 206. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1223 399. Error on total polarization charges = 0.02480 SCF Done: E(RB3LYP) = -772.718054712 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045118 0.000044028 0.000061585 2 6 0.000116860 -0.000122304 -0.000095994 3 6 -0.000777523 -0.000019766 -0.000121898 4 1 0.000068582 0.000241180 -0.000144418 5 1 0.000179331 0.000083448 0.000077834 6 1 0.000007090 -0.000102017 0.000021012 7 6 -0.000009975 -0.000009933 0.000029619 8 1 -0.000030481 0.000096830 0.000013098 9 1 -0.000011053 0.000005068 0.000006660 10 1 -0.000026741 -0.000027194 0.000014019 11 1 0.000195191 0.000124526 0.000167062 12 1 0.000011930 -0.000005022 -0.000019516 13 1 0.000633009 -0.000378798 -0.000195342 14 8 -0.000480704 0.000706785 0.000234423 15 6 0.000465741 -0.000336746 0.000311880 16 1 0.000040039 -0.000064556 0.000108361 17 6 0.000373154 -0.000138102 -0.000724397 18 1 -0.000284372 -0.000032049 0.000000607 19 1 -0.000057478 -0.000000146 0.000018620 20 1 -0.000318233 -0.000007828 0.000041428 21 1 0.000121905 0.000164033 0.000058038 22 17 -0.000171153 -0.000221437 0.000137322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777523 RMS 0.000237654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000698771 RMS 0.000163910 Search for a saddle point. Step number 21 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03812 0.00038 0.00134 0.00247 0.00271 Eigenvalues --- 0.00398 0.00660 0.01278 0.02636 0.03065 Eigenvalues --- 0.03261 0.03704 0.03831 0.04284 0.04410 Eigenvalues --- 0.04465 0.04487 0.04695 0.05001 0.05118 Eigenvalues --- 0.05586 0.06029 0.07349 0.07425 0.08038 Eigenvalues --- 0.08687 0.10096 0.10297 0.10994 0.11581 Eigenvalues --- 0.11808 0.11981 0.12036 0.12428 0.12495 Eigenvalues --- 0.14247 0.15706 0.15815 0.18488 0.18836 Eigenvalues --- 0.21151 0.23053 0.25312 0.26508 0.27053 Eigenvalues --- 0.27791 0.29902 0.31451 0.31867 0.31907 Eigenvalues --- 0.32258 0.32609 0.32669 0.32868 0.32906 Eigenvalues --- 0.33247 0.33674 0.34164 0.36923 0.39615 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68278 0.52549 0.37994 -0.12978 0.11141 D22 A9 D2 D8 A18 1 -0.10370 -0.07298 0.07160 0.07137 -0.07119 RFO step: Lambda0=7.664873419D-07 Lambda=-1.35885661D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15014323 RMS(Int)= 0.00966269 Iteration 2 RMS(Cart)= 0.01590006 RMS(Int)= 0.00010501 Iteration 3 RMS(Cart)= 0.00019776 RMS(Int)= 0.00000328 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84394 -0.00029 0.00000 -0.00088 -0.00088 2.84306 R2 2.88503 0.00006 0.00000 -0.00009 -0.00009 2.88495 R3 2.07525 0.00012 0.00000 0.00048 0.00048 2.07573 R4 2.06599 0.00001 0.00000 -0.00005 -0.00005 2.06595 R5 2.70904 -0.00015 0.00000 -0.00060 -0.00060 2.70844 R6 2.05112 -0.00007 0.00000 -0.00013 -0.00013 2.05100 R7 4.24590 0.00031 0.00000 0.00492 0.00492 4.25082 R8 2.05940 -0.00012 0.00000 -0.00020 -0.00020 2.05920 R9 2.06346 0.00000 0.00000 -0.00001 -0.00001 2.06346 R10 2.36806 0.00017 0.00000 -0.00289 -0.00289 2.36517 R11 2.06028 -0.00005 0.00000 -0.00006 -0.00006 2.06022 R12 2.06617 0.00001 0.00000 -0.00001 -0.00001 2.06616 R13 2.06410 -0.00001 0.00000 -0.00009 -0.00009 2.06401 R14 2.69532 0.00011 0.00000 0.00751 0.00751 2.70283 R15 2.62275 0.00042 0.00000 0.00132 0.00132 2.62407 R16 2.09500 -0.00010 0.00000 0.00060 0.00060 2.09560 R17 2.90416 -0.00070 0.00000 -0.00363 -0.00363 2.90053 R18 2.09950 -0.00013 0.00000 -0.00050 -0.00050 2.09900 R19 2.06757 0.00012 0.00000 0.00040 0.00040 2.06797 R20 2.07263 -0.00006 0.00000 -0.00042 -0.00042 2.07222 R21 2.06842 0.00001 0.00000 -0.00019 -0.00019 2.06823 A1 2.03010 -0.00006 0.00000 -0.00159 -0.00159 2.02851 A2 1.82943 -0.00017 0.00000 -0.00169 -0.00169 1.82774 A3 1.90760 0.00005 0.00000 0.00135 0.00136 1.90895 A4 1.90103 0.00013 0.00000 0.00104 0.00104 1.90207 A5 1.93712 0.00004 0.00000 0.00094 0.00094 1.93806 A6 1.84688 -0.00000 0.00000 -0.00008 -0.00008 1.84680 A7 2.07551 -0.00010 0.00000 0.00125 0.00125 2.07676 A8 1.99830 -0.00001 0.00000 -0.00070 -0.00070 1.99760 A9 1.79359 0.00011 0.00000 0.00035 0.00035 1.79395 A10 2.01975 0.00001 0.00000 -0.00115 -0.00115 2.01860 A11 1.90147 0.00009 0.00000 0.00090 0.00090 1.90237 A12 1.58477 -0.00005 0.00000 -0.00071 -0.00071 1.58407 A13 1.99104 -0.00004 0.00000 -0.00028 -0.00029 1.99075 A14 1.98766 0.00024 0.00000 0.00286 0.00285 1.99051 A15 1.84282 0.00022 0.00000 0.00071 0.00071 1.84353 A16 1.94136 -0.00005 0.00000 0.00021 0.00022 1.94158 A17 1.83670 -0.00014 0.00000 -0.00204 -0.00204 1.83466 A18 1.84852 -0.00027 0.00000 -0.00205 -0.00205 1.84647 A19 1.94139 0.00008 0.00000 -0.00017 -0.00017 1.94123 A20 1.93765 -0.00002 0.00000 -0.00038 -0.00038 1.93728 A21 1.92662 0.00002 0.00000 0.00075 0.00075 1.92737 A22 1.88670 -0.00005 0.00000 -0.00038 -0.00038 1.88632 A23 1.89021 -0.00003 0.00000 -0.00004 -0.00004 1.89017 A24 1.87927 -0.00000 0.00000 0.00021 0.00021 1.87948 A25 1.91542 -0.00010 0.00000 -0.00854 -0.00854 1.90688 A26 1.94332 0.00021 0.00000 0.00462 0.00462 1.94794 A27 1.98798 -0.00053 0.00000 -0.00618 -0.00618 1.98179 A28 1.94048 0.00030 0.00000 0.00117 0.00117 1.94164 A29 1.87689 0.00002 0.00000 -0.00006 -0.00006 1.87683 A30 1.83195 -0.00004 0.00000 -0.00007 -0.00007 1.83188 A31 1.87487 0.00007 0.00000 0.00086 0.00086 1.87573 A32 1.93338 -0.00033 0.00000 -0.00362 -0.00362 1.92976 A33 1.94198 0.00017 0.00000 0.00293 0.00293 1.94491 A34 1.93038 -0.00018 0.00000 -0.00144 -0.00144 1.92894 A35 1.88641 0.00014 0.00000 0.00197 0.00197 1.88837 A36 1.88461 0.00007 0.00000 -0.00169 -0.00170 1.88292 A37 1.88513 0.00015 0.00000 0.00191 0.00191 1.88704 A38 3.22166 -0.00042 0.00000 0.00338 0.00338 3.22504 A39 3.18503 -0.00034 0.00000 -0.01452 -0.01452 3.17051 D1 -3.06880 0.00015 0.00000 0.00883 0.00883 -3.05997 D2 -0.57640 0.00001 0.00000 0.00749 0.00749 -0.56891 D3 1.11365 0.00001 0.00000 0.00666 0.00666 1.12031 D4 -0.96856 0.00016 0.00000 0.00796 0.00797 -0.96059 D5 1.52384 0.00002 0.00000 0.00663 0.00663 1.53047 D6 -3.06930 0.00002 0.00000 0.00580 0.00580 -3.06350 D7 1.00438 0.00010 0.00000 0.00762 0.00762 1.01201 D8 -2.78640 -0.00004 0.00000 0.00629 0.00629 -2.78012 D9 -1.09636 -0.00004 0.00000 0.00546 0.00546 -1.09090 D10 -1.15059 -0.00003 0.00000 0.00835 0.00834 -1.14225 D11 0.95116 -0.00006 0.00000 0.00750 0.00750 0.95866 D12 3.03380 -0.00006 0.00000 0.00801 0.00801 3.04181 D13 3.07118 0.00013 0.00000 0.01080 0.01080 3.08197 D14 -1.11025 0.00010 0.00000 0.00995 0.00995 -1.10030 D15 0.97239 0.00010 0.00000 0.01046 0.01046 0.98285 D16 1.04461 0.00002 0.00000 0.00974 0.00974 1.05436 D17 -3.13681 -0.00000 0.00000 0.00890 0.00890 -3.12792 D18 -1.05417 -0.00000 0.00000 0.00940 0.00940 -1.04477 D19 -3.03317 -0.00025 0.00000 -0.01072 -0.01072 -3.04390 D20 -0.77866 -0.00013 0.00000 -0.00800 -0.00800 -0.78666 D21 1.24196 -0.00020 0.00000 -0.00855 -0.00855 1.23341 D22 0.76530 -0.00009 0.00000 -0.00954 -0.00955 0.75576 D23 3.01982 0.00002 0.00000 -0.00682 -0.00682 3.01300 D24 -1.24275 -0.00004 0.00000 -0.00737 -0.00737 -1.25012 D25 -0.98829 -0.00009 0.00000 -0.00870 -0.00870 -0.99698 D26 1.26623 0.00002 0.00000 -0.00598 -0.00597 1.26025 D27 -2.99634 -0.00004 0.00000 -0.00652 -0.00652 -3.00286 D28 -2.74903 -0.00017 0.00000 -0.16569 -0.16569 -2.91473 D29 1.40901 -0.00007 0.00000 -0.16143 -0.16144 1.24757 D30 -0.62748 0.00004 0.00000 -0.16012 -0.16010 -0.78758 D31 2.28607 0.00002 0.00000 -0.15554 -0.15553 2.13054 D32 -1.87118 -0.00019 0.00000 -0.15664 -0.15664 -2.02782 D33 0.24994 -0.00026 0.00000 -0.15911 -0.15911 0.09083 D34 1.04734 -0.00003 0.00000 -0.00229 -0.00229 1.04505 D35 -3.13695 0.00004 0.00000 -0.00029 -0.00029 -3.13723 D36 -1.04166 0.00022 0.00000 0.00310 0.00309 -1.03857 D37 -3.07358 -0.00011 0.00000 -0.00059 -0.00058 -3.07416 D38 -0.97468 -0.00004 0.00000 0.00142 0.00142 -0.97326 D39 1.12060 0.00014 0.00000 0.00480 0.00480 1.12540 D40 -1.10977 -0.00011 0.00000 -0.00029 -0.00028 -1.11005 D41 0.98913 -0.00004 0.00000 0.00172 0.00172 0.99085 D42 3.08441 0.00014 0.00000 0.00510 0.00510 3.08951 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.627626 0.001800 NO RMS Displacement 0.155730 0.001200 NO Predicted change in Energy=-7.813257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257548 -0.142168 -0.133213 2 6 0 0.054155 0.027679 1.328795 3 6 0 1.415392 -0.075444 1.765361 4 1 0 1.539224 -0.035527 2.847245 5 1 0 1.957590 -0.920407 1.335968 6 1 0 -0.544810 0.780406 1.831396 7 6 0 -1.709373 0.089084 -0.544769 8 1 0 -2.368048 -0.661189 -0.106802 9 1 0 -2.055839 1.074628 -0.222098 10 1 0 -1.809877 0.041365 -1.631316 11 1 0 0.379568 0.594004 -0.641820 12 1 0 0.093953 -1.121892 -0.467558 13 1 0 1.986673 0.950940 1.333318 14 8 0 2.743982 2.081779 0.893564 15 6 0 4.097183 1.821098 1.064122 16 1 0 4.652286 1.901332 0.107473 17 6 0 4.778956 2.754432 2.074056 18 1 0 4.311041 2.662643 3.059028 19 1 0 5.845383 2.521435 2.178516 20 1 0 4.688094 3.797308 1.754683 21 1 0 4.266127 0.778213 1.407044 22 17 0 -1.148829 -1.613178 2.288167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504485 0.000000 3 C 2.531356 1.433245 0.000000 4 H 3.481795 2.124881 1.089680 0.000000 5 H 2.769655 2.126496 1.091934 1.800556 0.000000 6 H 2.189372 1.085341 2.139914 2.457824 3.065978 7 C 1.526647 2.573721 3.889463 4.698369 4.242978 8 H 2.173544 2.898714 4.261750 4.938079 4.567267 9 H 2.173095 2.820185 4.161982 4.855696 4.745034 10 H 2.165115 3.498150 4.685447 5.592843 4.891174 11 H 1.098429 2.076040 2.704738 3.730240 2.948770 12 H 1.093252 2.133069 2.797710 3.775833 2.601239 13 H 2.895190 2.141743 1.251594 1.861533 1.871575 14 O 3.874196 3.412319 2.679326 3.122706 3.134845 15 C 4.924602 4.430856 3.358662 3.629014 3.488210 16 H 5.323560 5.113220 4.139289 4.577000 4.090575 17 C 6.215199 5.505846 4.406478 4.344831 4.691409 18 H 6.239341 5.296964 4.189926 3.874009 4.620164 19 H 7.048733 6.362324 5.151630 5.052550 5.260332 20 H 6.598711 5.988729 5.070394 5.079340 5.466974 21 H 4.866531 4.279034 2.997300 3.189412 2.867002 22 Cl 2.970073 2.249439 3.035323 3.166573 3.322116 6 7 8 9 10 6 H 0.000000 7 C 2.735012 0.000000 8 H 3.026385 1.090219 0.000000 9 H 2.566439 1.093367 1.767435 0.000000 10 H 3.759913 1.092228 1.768977 1.764660 0.000000 11 H 2.646888 2.151287 3.067759 2.517612 2.465396 12 H 3.051548 2.173571 2.530582 3.083271 2.516360 13 H 2.585647 4.234473 4.861739 4.333188 4.902058 14 O 3.659132 5.086453 5.887058 5.029645 5.592489 15 C 4.818698 6.269329 7.023676 6.330186 6.732473 16 H 5.589114 6.646831 7.476465 6.766904 6.945676 17 C 5.683145 7.487371 8.215977 7.403275 8.031390 18 H 5.350625 7.473683 8.104355 7.336534 8.144695 19 H 6.632212 8.390885 9.100122 8.383645 8.903290 20 H 6.040766 7.743770 8.551752 7.536662 8.233815 21 H 4.829616 6.323849 6.955278 6.535228 6.833183 22 Cl 2.510523 3.352228 2.851079 3.787928 4.305443 11 12 13 14 15 11 H 0.000000 12 H 1.748212 0.000000 13 H 2.571257 3.334993 0.000000 14 O 3.187684 4.374793 1.430278 0.000000 15 C 4.270440 5.199335 2.298672 1.388596 0.000000 16 H 4.530637 5.499904 3.084061 2.071745 1.108943 17 C 5.603396 6.590519 3.405601 2.446864 1.534892 18 H 5.782043 6.674080 3.363137 2.735382 2.175680 19 H 6.445496 7.304415 4.250936 3.385718 2.188275 20 H 5.879437 7.088230 3.946774 2.732057 2.175191 21 H 4.397399 4.952935 2.287177 2.068785 1.110741 22 Cl 3.973974 3.062660 4.161468 5.545412 6.388519 16 17 18 19 20 16 H 0.000000 17 C 2.147388 0.000000 18 H 3.067201 1.094321 0.000000 19 H 2.469257 1.096570 1.774667 0.000000 20 H 2.511834 1.094461 1.769448 1.773923 0.000000 21 H 1.760512 2.147869 2.506420 2.475488 3.068198 22 Cl 7.124615 7.366172 6.977611 8.125642 7.976693 21 22 21 H 0.000000 22 Cl 5.984720 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434123 1.222456 0.422590 2 6 0 0.992074 -0.054374 -0.239054 3 6 0 -0.149355 -0.747433 0.281524 4 1 0 -0.341056 -1.708443 -0.195038 5 1 0 -0.157470 -0.836836 1.369762 6 1 0 1.091552 -0.058171 -1.319819 7 6 0 2.586375 1.966062 -0.248243 8 1 0 3.507960 1.385026 -0.207541 9 1 0 2.361257 2.172073 -1.298163 10 1 0 2.762326 2.923312 0.247414 11 1 0 0.542481 1.863911 0.415155 12 1 0 1.652654 1.028265 1.476029 13 1 0 -1.137223 -0.036050 -0.009230 14 8 0 -2.337521 0.690975 -0.285660 15 6 0 -3.375647 0.166379 0.472821 16 1 0 -3.835243 0.937032 1.124450 17 6 0 -4.497585 -0.455382 -0.370127 18 1 0 -4.108594 -1.272870 -0.984895 19 1 0 -5.299841 -0.854229 0.262148 20 1 0 -4.932606 0.291997 -1.040967 21 1 0 -3.009023 -0.616900 1.169819 22 17 0 2.803711 -1.372481 -0.037700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5787563 0.5020298 0.4368120 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.6997012138 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999882 -0.015301 -0.000884 0.000462 Ang= -1.76 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9623043. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1555 207. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1331. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1166 89. Error on total polarization charges = 0.02479 SCF Done: E(RB3LYP) = -772.718151828 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016682 0.000052104 0.000004558 2 6 -0.000044303 -0.000004030 0.000019043 3 6 0.000148630 0.000043420 0.000014678 4 1 -0.000005466 -0.000057108 0.000015889 5 1 -0.000016235 -0.000006190 0.000004878 6 1 -0.000009804 -0.000017143 0.000025180 7 6 -0.000003934 -0.000008774 0.000009716 8 1 0.000010357 -0.000019424 0.000017759 9 1 0.000004425 0.000007069 -0.000004548 10 1 -0.000003753 -0.000006026 0.000004249 11 1 0.000015812 -0.000027492 0.000033701 12 1 -0.000009216 0.000001693 -0.000013602 13 1 -0.000081511 0.000027887 -0.000095419 14 8 0.000219932 -0.000018976 -0.000012263 15 6 -0.000081393 0.000100749 0.000060093 16 1 0.000029648 -0.000030065 0.000008967 17 6 0.000044156 -0.000027898 0.000015621 18 1 -0.000131366 -0.000008232 -0.000025026 19 1 0.000015351 0.000012287 -0.000010937 20 1 -0.000078589 -0.000028710 -0.000055138 21 1 -0.000039204 -0.000003128 0.000030254 22 17 0.000033143 0.000017984 -0.000047654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000219932 RMS 0.000049739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326403 RMS 0.000075933 Search for a saddle point. Step number 22 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 13 14 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03810 -0.00055 0.00137 0.00258 0.00287 Eigenvalues --- 0.00443 0.00687 0.01285 0.02646 0.03055 Eigenvalues --- 0.03258 0.03703 0.03834 0.04284 0.04405 Eigenvalues --- 0.04465 0.04487 0.04685 0.04996 0.05116 Eigenvalues --- 0.05572 0.06033 0.07296 0.07420 0.08047 Eigenvalues --- 0.08683 0.10094 0.10293 0.10981 0.11570 Eigenvalues --- 0.11755 0.11976 0.12007 0.12423 0.12483 Eigenvalues --- 0.14247 0.15705 0.15815 0.18403 0.18830 Eigenvalues --- 0.21151 0.23043 0.25303 0.26508 0.27051 Eigenvalues --- 0.27785 0.29901 0.31450 0.31867 0.31907 Eigenvalues --- 0.32258 0.32609 0.32669 0.32866 0.32904 Eigenvalues --- 0.33247 0.33673 0.34164 0.36915 0.39601 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68334 0.52498 0.38037 -0.12972 0.11061 D22 A9 A18 D2 D8 1 -0.10414 -0.07276 -0.07163 0.06872 0.06827 RFO step: Lambda0=4.126592245D-09 Lambda=-7.05023391D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14336208 RMS(Int)= 0.03998294 Iteration 2 RMS(Cart)= 0.12053350 RMS(Int)= 0.00796783 Iteration 3 RMS(Cart)= 0.01903219 RMS(Int)= 0.00011341 Iteration 4 RMS(Cart)= 0.00023888 RMS(Int)= 0.00000325 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84306 -0.00006 0.00000 0.00117 0.00117 2.84423 R2 2.88495 -0.00001 0.00000 0.00006 0.00006 2.88500 R3 2.07573 -0.00002 0.00000 -0.00033 -0.00033 2.07540 R4 2.06595 -0.00000 0.00000 -0.00019 -0.00019 2.06576 R5 2.70844 0.00002 0.00000 -0.00037 -0.00037 2.70807 R6 2.05100 0.00001 0.00000 0.00015 0.00015 2.05115 R7 4.25082 -0.00005 0.00000 -0.00307 -0.00307 4.24776 R8 2.05920 0.00001 0.00000 0.00039 0.00039 2.05959 R9 2.06346 -0.00000 0.00000 -0.00034 -0.00034 2.06312 R10 2.36517 -0.00001 0.00000 0.00106 0.00106 2.36623 R11 2.06022 0.00001 0.00000 -0.00007 -0.00007 2.06015 R12 2.06616 0.00001 0.00000 -0.00008 -0.00008 2.06608 R13 2.06401 -0.00001 0.00000 -0.00011 -0.00011 2.06390 R14 2.70283 -0.00003 0.00000 -0.00395 -0.00395 2.69888 R15 2.62407 -0.00021 0.00000 -0.00133 -0.00133 2.62274 R16 2.09560 0.00001 0.00000 0.00046 0.00046 2.09606 R17 2.90053 -0.00016 0.00000 -0.00132 -0.00132 2.89920 R18 2.09900 0.00001 0.00000 0.00059 0.00059 2.09958 R19 2.06797 0.00003 0.00000 -0.00023 -0.00023 2.06773 R20 2.07222 0.00002 0.00000 0.00010 0.00010 2.07232 R21 2.06823 -0.00001 0.00000 -0.00045 -0.00045 2.06779 A1 2.02851 -0.00010 0.00000 -0.00083 -0.00083 2.02768 A2 1.82774 0.00000 0.00000 0.00368 0.00369 1.83142 A3 1.90895 0.00005 0.00000 -0.00004 -0.00005 1.90891 A4 1.90207 0.00005 0.00000 -0.00156 -0.00156 1.90052 A5 1.93806 0.00001 0.00000 -0.00067 -0.00067 1.93739 A6 1.84680 -0.00002 0.00000 -0.00034 -0.00034 1.84646 A7 2.07676 0.00015 0.00000 0.00009 0.00009 2.07685 A8 1.99760 -0.00006 0.00000 0.00018 0.00018 1.99779 A9 1.79395 -0.00006 0.00000 -0.00077 -0.00077 1.79318 A10 2.01860 -0.00006 0.00000 -0.00039 -0.00039 2.01821 A11 1.90237 -0.00002 0.00000 0.00079 0.00079 1.90316 A12 1.58407 0.00003 0.00000 0.00015 0.00015 1.58422 A13 1.99075 -0.00013 0.00000 -0.00011 -0.00011 1.99064 A14 1.99051 0.00009 0.00000 -0.00030 -0.00031 1.99020 A15 1.84353 -0.00000 0.00000 -0.00838 -0.00839 1.83514 A16 1.94158 0.00000 0.00000 0.00055 0.00055 1.94213 A17 1.83466 0.00008 0.00000 0.00137 0.00136 1.83602 A18 1.84647 -0.00003 0.00000 0.00712 0.00712 1.85359 A19 1.94123 -0.00003 0.00000 -0.00151 -0.00151 1.93972 A20 1.93728 -0.00001 0.00000 0.00017 0.00017 1.93744 A21 1.92737 0.00002 0.00000 0.00021 0.00021 1.92758 A22 1.88632 0.00001 0.00000 0.00061 0.00061 1.88693 A23 1.89017 0.00001 0.00000 0.00020 0.00020 1.89037 A24 1.87948 -0.00000 0.00000 0.00039 0.00039 1.87987 A25 1.90688 -0.00018 0.00000 -0.02092 -0.02092 1.88596 A26 1.94794 0.00015 0.00000 0.00476 0.00476 1.95271 A27 1.98179 -0.00033 0.00000 -0.00493 -0.00493 1.97686 A28 1.94164 0.00005 0.00000 -0.00140 -0.00141 1.94024 A29 1.87683 0.00008 0.00000 0.00129 0.00130 1.87813 A30 1.83188 -0.00003 0.00000 0.00040 0.00040 1.83228 A31 1.87573 0.00010 0.00000 0.00022 0.00021 1.87594 A32 1.92976 -0.00013 0.00000 -0.00168 -0.00168 1.92808 A33 1.94491 0.00006 0.00000 0.00115 0.00115 1.94606 A34 1.92894 -0.00013 0.00000 -0.00098 -0.00099 1.92795 A35 1.88837 0.00008 0.00000 0.00180 0.00180 1.89018 A36 1.88292 0.00007 0.00000 0.00019 0.00019 1.88311 A37 1.88704 0.00005 0.00000 -0.00043 -0.00043 1.88661 A38 3.22504 0.00017 0.00000 0.02381 0.02381 3.24884 A39 3.17051 0.00015 0.00000 0.00232 0.00232 3.17283 D1 -3.05997 -0.00000 0.00000 -0.00164 -0.00164 -3.06161 D2 -0.56891 -0.00000 0.00000 -0.00196 -0.00196 -0.57088 D3 1.12031 -0.00002 0.00000 -0.00211 -0.00211 1.11819 D4 -0.96059 0.00001 0.00000 -0.00143 -0.00143 -0.96202 D5 1.53047 0.00001 0.00000 -0.00176 -0.00176 1.52871 D6 -3.06350 -0.00000 0.00000 -0.00190 -0.00190 -3.06540 D7 1.01201 0.00001 0.00000 -0.00002 -0.00002 1.01199 D8 -2.78012 0.00001 0.00000 -0.00034 -0.00034 -2.78046 D9 -1.09090 0.00000 0.00000 -0.00049 -0.00049 -1.09139 D10 -1.14225 0.00000 0.00000 0.01065 0.01065 -1.13160 D11 0.95866 -0.00001 0.00000 0.01052 0.01052 0.96918 D12 3.04181 -0.00000 0.00000 0.01125 0.01125 3.05306 D13 3.08197 0.00002 0.00000 0.00759 0.00759 3.08957 D14 -1.10030 0.00001 0.00000 0.00746 0.00746 -1.09284 D15 0.98285 0.00002 0.00000 0.00819 0.00819 0.99104 D16 1.05436 -0.00000 0.00000 0.00931 0.00931 1.06367 D17 -3.12792 -0.00001 0.00000 0.00918 0.00918 -3.11874 D18 -1.04477 -0.00000 0.00000 0.00991 0.00991 -1.03486 D19 -3.04390 -0.00001 0.00000 0.01283 0.01283 -3.03107 D20 -0.78666 -0.00004 0.00000 0.01323 0.01323 -0.77343 D21 1.23341 -0.00004 0.00000 0.01644 0.01643 1.24984 D22 0.75576 -0.00001 0.00000 0.01294 0.01295 0.76871 D23 3.01300 -0.00004 0.00000 0.01335 0.01335 3.02634 D24 -1.25012 -0.00004 0.00000 0.01656 0.01655 -1.23357 D25 -0.99698 -0.00000 0.00000 0.01250 0.01250 -0.98448 D26 1.26025 -0.00003 0.00000 0.01290 0.01290 1.27315 D27 -3.00286 -0.00003 0.00000 0.01611 0.01610 -2.98676 D28 -2.91473 -0.00023 0.00000 -0.41777 -0.41779 2.95067 D29 1.24757 -0.00017 0.00000 -0.41557 -0.41556 0.83200 D30 -0.78758 -0.00015 0.00000 -0.41437 -0.41437 -1.20195 D31 2.13054 0.00001 0.00000 -0.11515 -0.11515 2.01539 D32 -2.02782 -0.00001 0.00000 -0.11347 -0.11347 -2.14129 D33 0.09083 -0.00008 0.00000 -0.11778 -0.11778 -0.02695 D34 1.04505 -0.00008 0.00000 -0.00384 -0.00384 1.04121 D35 -3.13723 -0.00003 0.00000 -0.00193 -0.00193 -3.13917 D36 -1.03857 -0.00001 0.00000 -0.00238 -0.00238 -1.04095 D37 -3.07416 -0.00006 0.00000 -0.00011 -0.00011 -3.07426 D38 -0.97326 -0.00000 0.00000 0.00180 0.00180 -0.97146 D39 1.12540 0.00002 0.00000 0.00136 0.00136 1.12676 D40 -1.11005 -0.00001 0.00000 0.00106 0.00106 -1.10899 D41 0.99085 0.00005 0.00000 0.00297 0.00297 0.99382 D42 3.08951 0.00007 0.00000 0.00253 0.00252 3.09204 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.879362 0.001800 NO RMS Displacement 0.273072 0.001200 NO Predicted change in Energy=-4.035676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317690 -0.127679 -0.163903 2 6 0 0.141000 -0.028796 1.266187 3 6 0 1.526155 -0.238970 1.567516 4 1 0 1.751131 -0.256652 2.633783 5 1 0 1.967479 -1.096149 1.055258 6 1 0 -0.353030 0.745807 1.844171 7 6 0 -1.782342 0.213714 -0.426555 8 1 0 -2.446065 -0.500240 0.061547 9 1 0 -2.024802 1.212683 -0.054228 10 1 0 -1.991165 0.198953 -1.498475 11 1 0 0.316622 0.580163 -0.714149 12 1 0 -0.069455 -1.117148 -0.556732 13 1 0 2.114618 0.773688 1.124649 14 8 0 2.918442 1.867132 0.679716 15 6 0 4.187168 1.717020 1.221982 16 1 0 4.954616 1.551141 0.438525 17 6 0 4.633695 2.920958 2.061560 18 1 0 3.942331 3.084726 2.893705 19 1 0 5.639242 2.773027 2.473355 20 1 0 4.646543 3.829185 1.451406 21 1 0 4.241675 0.817885 1.872383 22 17 0 -1.080885 -1.613910 2.289461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505102 0.000000 3 C 2.531791 1.433048 0.000000 4 H 3.481911 2.124797 1.089886 0.000000 5 H 2.765193 2.125973 1.091756 1.800917 0.000000 6 H 2.190111 1.085422 2.139547 2.460875 3.065934 7 C 1.526676 2.573603 3.889396 4.698122 4.239419 8 H 2.172466 2.892460 4.256142 4.928711 4.563107 9 H 2.173207 2.824087 4.164931 4.862307 4.743414 10 H 2.165245 3.498764 4.686536 5.593560 4.885664 11 H 1.098255 2.079279 2.709234 3.737208 2.943833 12 H 1.093153 2.133502 2.798141 3.772847 2.597702 13 H 2.896369 2.135224 1.252157 1.863118 1.876900 14 O 3.894036 3.413601 2.676251 3.113109 3.134708 15 C 5.061357 4.406960 3.320584 3.438435 3.587302 16 H 5.565839 5.133431 4.029077 4.283641 4.038748 17 C 6.226001 5.433045 4.459376 4.328258 4.925292 18 H 6.149496 5.176191 4.317829 4.004213 4.975906 19 H 7.131218 6.287936 5.177853 4.931744 5.519363 20 H 6.550542 5.934495 5.128371 5.145433 5.620785 21 H 5.082161 4.230824 2.929835 2.817298 3.082723 22 Cl 2.968222 2.247817 3.034521 3.159276 3.329242 6 7 8 9 10 6 H 0.000000 7 C 2.735371 0.000000 8 H 3.018473 1.090184 0.000000 9 H 2.572297 1.093322 1.767759 0.000000 10 H 3.762422 1.092171 1.769032 1.764831 0.000000 11 H 2.649693 2.150034 3.066173 2.513532 2.467057 12 H 3.052105 2.173045 2.532019 3.082857 2.512364 13 H 2.570559 4.231561 4.853134 4.326346 4.905971 14 O 3.649090 5.104410 5.896145 5.040104 5.624196 15 C 4.684418 6.372806 7.089614 6.361732 6.919336 16 H 5.549370 6.922693 7.688976 7.004972 7.336501 17 C 5.444811 7.394960 8.113425 7.192382 7.998246 18 H 5.002219 7.213788 7.853962 6.913866 7.926242 19 H 6.357108 8.368960 9.050044 8.219546 8.979110 20 H 5.887037 7.611106 8.425005 7.322558 8.120317 21 H 4.595357 6.476027 7.052833 6.567833 7.112949 22 Cl 2.509247 3.347984 2.840348 3.791238 4.296922 11 12 13 14 15 11 H 0.000000 12 H 1.747770 0.000000 13 H 2.579034 3.342525 0.000000 14 O 3.220034 4.400256 1.428187 0.000000 15 C 4.474614 5.414348 2.279213 1.387894 0.000000 16 H 4.876724 5.775083 3.023373 2.074614 1.109188 17 C 5.641011 6.729143 3.440105 2.441748 1.534192 18 H 5.695192 6.756899 3.436713 2.726285 2.173758 19 H 6.580207 7.543481 4.270755 3.382387 2.188517 20 H 5.830436 7.123163 3.981642 2.726075 2.173684 21 H 4.706665 5.313265 2.255090 2.067442 1.111052 22 Cl 3.973494 3.061139 4.155556 5.541078 6.323526 16 17 18 19 20 16 H 0.000000 17 C 2.147937 0.000000 18 H 3.066678 1.094198 0.000000 19 H 2.470274 1.096624 1.775770 0.000000 20 H 2.512035 1.094225 1.769282 1.773500 0.000000 21 H 1.761220 2.147647 2.504251 2.477286 3.067420 22 Cl 7.061924 7.298862 6.904708 8.027399 7.945630 21 22 21 H 0.000000 22 Cl 5.866619 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495557 1.237686 0.436105 2 6 0 0.965474 -0.035952 -0.165717 3 6 0 -0.137580 -0.696707 0.466977 4 1 0 -0.385852 -1.663917 0.030265 5 1 0 -0.052469 -0.762699 1.553408 6 1 0 0.963595 -0.053552 -1.250995 7 6 0 2.598225 1.945060 -0.347786 8 1 0 3.501582 1.336377 -0.391985 9 1 0 2.278602 2.153881 -1.372280 10 1 0 2.849370 2.898179 0.122669 11 1 0 0.624307 1.902937 0.503401 12 1 0 1.806625 1.049582 1.467045 13 1 0 -1.130183 0.031397 0.237848 14 8 0 -2.348830 0.752226 0.050703 15 6 0 -3.396547 -0.060008 0.461574 16 1 0 -3.925878 0.361098 1.340650 17 6 0 -4.440555 -0.303946 -0.635826 18 1 0 -3.978510 -0.784288 -1.503613 19 1 0 -5.255198 -0.946070 -0.279990 20 1 0 -4.875135 0.643792 -0.967881 21 1 0 -3.026914 -1.052560 0.797207 22 17 0 2.758191 -1.391104 -0.116667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5122789 0.5044835 0.4413252 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.9025898780 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.43D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999697 -0.024493 -0.000704 0.002481 Ang= -2.82 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9388083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 83. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1443 865. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1311 717. Error on total polarization charges = 0.02475 SCF Done: E(RB3LYP) = -772.718149952 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000192368 0.000071060 0.000048701 2 6 -0.000131566 -0.000168351 -0.000053209 3 6 -0.000888202 0.000269943 0.000085604 4 1 0.000113866 0.000110350 -0.000151466 5 1 0.000185389 0.000046952 0.000013258 6 1 0.000046459 0.000009069 -0.000056899 7 6 -0.000004014 -0.000104533 0.000056850 8 1 -0.000089969 0.000037785 -0.000045625 9 1 -0.000017513 0.000001642 0.000024117 10 1 0.000006539 0.000041027 -0.000024118 11 1 0.000274687 0.000092018 0.000111400 12 1 0.000052551 -0.000052468 0.000031127 13 1 0.000668605 -0.000497040 -0.000111922 14 8 -0.000400099 -0.000002046 -0.000195657 15 6 0.000202013 0.000112548 0.000511526 16 1 -0.000091690 0.000079769 -0.000145386 17 6 0.000289511 -0.000112550 -0.000105548 18 1 0.000098005 0.000009045 0.000044341 19 1 -0.000073072 -0.000012700 0.000048559 20 1 -0.000006730 0.000102782 -0.000007793 21 1 0.000098393 0.000060455 -0.000126254 22 17 -0.000140791 -0.000094753 0.000048391 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888202 RMS 0.000199938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922486 RMS 0.000197470 Search for a saddle point. Step number 23 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 15 16 18 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03809 0.00075 0.00088 0.00254 0.00280 Eigenvalues --- 0.00450 0.00651 0.01283 0.02644 0.03052 Eigenvalues --- 0.03257 0.03703 0.03834 0.04284 0.04405 Eigenvalues --- 0.04465 0.04487 0.04684 0.04993 0.05113 Eigenvalues --- 0.05576 0.06038 0.07311 0.07418 0.08043 Eigenvalues --- 0.08684 0.10097 0.10297 0.10986 0.11567 Eigenvalues --- 0.11750 0.11976 0.12008 0.12421 0.12479 Eigenvalues --- 0.14248 0.15705 0.15815 0.18420 0.18830 Eigenvalues --- 0.21149 0.23032 0.25303 0.26508 0.27051 Eigenvalues --- 0.27783 0.29901 0.31450 0.31867 0.31907 Eigenvalues --- 0.32258 0.32609 0.32669 0.32867 0.32904 Eigenvalues --- 0.33246 0.33673 0.34163 0.36914 0.39606 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68329 0.52498 0.38052 -0.12972 0.11024 D22 A9 A18 D2 D8 1 -0.10440 -0.07277 -0.07188 0.06895 0.06851 RFO step: Lambda0=2.263773629D-08 Lambda=-1.44156858D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10986618 RMS(Int)= 0.00569168 Iteration 2 RMS(Cart)= 0.00959411 RMS(Int)= 0.00002724 Iteration 3 RMS(Cart)= 0.00005869 RMS(Int)= 0.00000299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84423 -0.00019 0.00000 -0.00093 -0.00093 2.84330 R2 2.88500 0.00007 0.00000 -0.00017 -0.00017 2.88483 R3 2.07540 0.00016 0.00000 0.00042 0.00042 2.07582 R4 2.06576 0.00005 0.00000 0.00019 0.00019 2.06595 R5 2.70807 0.00010 0.00000 0.00008 0.00008 2.70815 R6 2.05115 -0.00005 0.00000 -0.00014 -0.00014 2.05101 R7 4.24776 0.00017 0.00000 0.00286 0.00286 4.25062 R8 2.05959 -0.00013 0.00000 -0.00035 -0.00035 2.05924 R9 2.06312 0.00003 0.00000 0.00037 0.00037 2.06349 R10 2.36623 0.00022 0.00000 0.00000 0.00000 2.36624 R11 2.06015 0.00001 0.00000 0.00009 0.00009 2.06024 R12 2.06608 0.00000 0.00000 0.00007 0.00007 2.06615 R13 2.06390 0.00002 0.00000 0.00009 0.00009 2.06400 R14 2.69888 0.00027 0.00000 0.00204 0.00204 2.70092 R15 2.62274 0.00050 0.00000 0.00105 0.00105 2.62379 R16 2.09606 0.00002 0.00000 -0.00010 -0.00010 2.09596 R17 2.89920 0.00010 0.00000 0.00035 0.00035 2.89955 R18 2.09958 -0.00012 0.00000 -0.00049 -0.00049 2.09909 R19 2.06773 -0.00002 0.00000 0.00018 0.00018 2.06792 R20 2.07232 -0.00005 0.00000 -0.00018 -0.00018 2.07214 R21 2.06779 0.00010 0.00000 0.00034 0.00034 2.06813 A1 2.02768 0.00023 0.00000 0.00081 0.00081 2.02849 A2 1.83142 -0.00029 0.00000 -0.00357 -0.00357 1.82786 A3 1.90891 -0.00007 0.00000 -0.00000 -0.00000 1.90890 A4 1.90052 0.00013 0.00000 0.00200 0.00200 1.90251 A5 1.93739 -0.00005 0.00000 0.00046 0.00046 1.93786 A6 1.84646 0.00003 0.00000 0.00006 0.00006 1.84652 A7 2.07685 -0.00037 0.00000 -0.00079 -0.00079 2.07606 A8 1.99779 0.00013 0.00000 -0.00007 -0.00007 1.99772 A9 1.79318 0.00008 0.00000 0.00041 0.00041 1.79359 A10 2.01821 0.00014 0.00000 0.00032 0.00032 2.01853 A11 1.90316 0.00019 0.00000 0.00048 0.00048 1.90364 A12 1.58422 -0.00005 0.00000 0.00003 0.00003 1.58425 A13 1.99064 0.00020 0.00000 0.00105 0.00106 1.99170 A14 1.99020 0.00002 0.00000 0.00050 0.00049 1.99069 A15 1.83514 0.00034 0.00000 0.00521 0.00521 1.84035 A16 1.94213 -0.00010 0.00000 -0.00082 -0.00082 1.94131 A17 1.83602 -0.00021 0.00000 0.00030 0.00029 1.83631 A18 1.85359 -0.00027 0.00000 -0.00653 -0.00653 1.84706 A19 1.93972 0.00015 0.00000 0.00112 0.00111 1.94083 A20 1.93744 -0.00001 0.00000 -0.00008 -0.00008 1.93736 A21 1.92758 -0.00004 0.00000 -0.00013 -0.00013 1.92745 A22 1.88693 -0.00006 0.00000 -0.00045 -0.00045 1.88648 A23 1.89037 -0.00004 0.00000 -0.00018 -0.00018 1.89019 A24 1.87987 -0.00000 0.00000 -0.00033 -0.00033 1.87955 A25 1.88596 0.00089 0.00000 0.01466 0.01466 1.90062 A26 1.95271 -0.00034 0.00000 -0.00333 -0.00333 1.94938 A27 1.97686 0.00057 0.00000 0.00294 0.00294 1.97980 A28 1.94024 -0.00007 0.00000 0.00093 0.00093 1.94116 A29 1.87813 -0.00014 0.00000 -0.00091 -0.00091 1.87722 A30 1.83228 0.00006 0.00000 -0.00011 -0.00011 1.83217 A31 1.87594 -0.00010 0.00000 0.00034 0.00033 1.87627 A32 1.92808 0.00008 0.00000 0.00065 0.00065 1.92874 A33 1.94606 0.00000 0.00000 -0.00037 -0.00037 1.94568 A34 1.92795 0.00007 0.00000 0.00042 0.00042 1.92838 A35 1.89018 -0.00009 0.00000 -0.00100 -0.00100 1.88918 A36 1.88311 -0.00006 0.00000 -0.00035 -0.00035 1.88276 A37 1.88661 -0.00001 0.00000 0.00062 0.00062 1.88723 A38 3.24884 -0.00092 0.00000 -0.01931 -0.01931 3.22954 A39 3.17283 -0.00052 0.00000 -0.00446 -0.00445 3.16838 D1 -3.06161 0.00005 0.00000 0.00262 0.00262 -3.05899 D2 -0.57088 -0.00005 0.00000 0.00194 0.00194 -0.56894 D3 1.11819 -0.00004 0.00000 0.00215 0.00215 1.12035 D4 -0.96202 0.00014 0.00000 0.00304 0.00304 -0.95898 D5 1.52871 0.00004 0.00000 0.00236 0.00236 1.53107 D6 -3.06540 0.00005 0.00000 0.00257 0.00257 -3.06283 D7 1.01199 0.00000 0.00000 0.00134 0.00134 1.01333 D8 -2.78046 -0.00010 0.00000 0.00066 0.00066 -2.77980 D9 -1.09139 -0.00008 0.00000 0.00087 0.00087 -1.09052 D10 -1.13160 -0.00007 0.00000 -0.00660 -0.00660 -1.13819 D11 0.96918 -0.00006 0.00000 -0.00647 -0.00647 0.96271 D12 3.05306 -0.00009 0.00000 -0.00701 -0.00701 3.04605 D13 3.08957 0.00005 0.00000 -0.00400 -0.00400 3.08557 D14 -1.09284 0.00007 0.00000 -0.00387 -0.00387 -1.09671 D15 0.99104 0.00004 0.00000 -0.00442 -0.00441 0.98662 D16 1.06367 -0.00003 0.00000 -0.00552 -0.00552 1.05815 D17 -3.11874 -0.00002 0.00000 -0.00539 -0.00540 -3.12414 D18 -1.03486 -0.00005 0.00000 -0.00594 -0.00594 -1.04080 D19 -3.03107 -0.00007 0.00000 -0.00980 -0.00980 -3.04086 D20 -0.77343 -0.00002 0.00000 -0.00952 -0.00952 -0.78295 D21 1.24984 -0.00013 0.00000 -0.01390 -0.01391 1.23593 D22 0.76871 0.00004 0.00000 -0.00896 -0.00896 0.75975 D23 3.02634 0.00009 0.00000 -0.00868 -0.00868 3.01766 D24 -1.23357 -0.00002 0.00000 -0.01307 -0.01307 -1.24664 D25 -0.98448 -0.00006 0.00000 -0.00940 -0.00940 -0.99388 D26 1.27315 -0.00001 0.00000 -0.00912 -0.00912 1.26403 D27 -2.98676 -0.00012 0.00000 -0.01351 -0.01351 -3.00027 D28 2.95067 0.00022 0.00000 0.17570 0.17568 3.12635 D29 0.83200 0.00010 0.00000 0.17339 0.17340 1.00540 D30 -1.20195 0.00019 0.00000 0.17241 0.17242 -1.02953 D31 2.01539 -0.00004 0.00000 0.05102 0.05103 2.06641 D32 -2.14129 -0.00006 0.00000 0.04948 0.04948 -2.09181 D33 -0.02695 0.00016 0.00000 0.05269 0.05270 0.02575 D34 1.04121 0.00016 0.00000 0.00143 0.00144 1.04265 D35 -3.13917 0.00010 0.00000 0.00037 0.00037 -3.13880 D36 -1.04095 0.00013 0.00000 0.00118 0.00118 -1.03976 D37 -3.07426 -0.00000 0.00000 -0.00152 -0.00152 -3.07579 D38 -0.97146 -0.00006 0.00000 -0.00259 -0.00259 -0.97405 D39 1.12676 -0.00002 0.00000 -0.00177 -0.00177 1.12499 D40 -1.10899 -0.00005 0.00000 -0.00192 -0.00192 -1.11091 D41 0.99382 -0.00011 0.00000 -0.00299 -0.00299 0.99083 D42 3.09204 -0.00008 0.00000 -0.00217 -0.00217 3.08986 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.360902 0.001800 NO RMS Displacement 0.114320 0.001200 NO Predicted change in Energy=-7.931997D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295485 -0.133993 -0.150929 2 6 0 0.099340 -0.009488 1.295604 3 6 0 1.476111 -0.178192 1.655857 4 1 0 1.659416 -0.170617 2.730004 5 1 0 1.959722 -1.032800 1.178237 6 1 0 -0.439427 0.756526 1.844177 7 6 0 -1.755480 0.167011 -0.479985 8 1 0 -2.422006 -0.562202 -0.018899 9 1 0 -2.040703 1.160542 -0.123640 10 1 0 -1.915679 0.143190 -1.560131 11 1 0 0.345728 0.585267 -0.678341 12 1 0 -0.004811 -1.120193 -0.522579 13 1 0 2.062824 0.836464 1.215242 14 8 0 2.841583 1.947328 0.765447 15 6 0 4.161855 1.756184 1.150338 16 1 0 4.839330 1.694001 0.274358 17 6 0 4.695420 2.862018 2.070527 18 1 0 4.098867 2.919950 2.986087 19 1 0 5.739612 2.681014 2.352088 20 1 0 4.640847 3.834726 1.571944 21 1 0 4.289833 0.788995 1.681401 22 17 0 -1.121613 -1.619191 2.284354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504608 0.000000 3 C 2.530807 1.433089 0.000000 4 H 3.481775 2.125395 1.089701 0.000000 5 H 2.767760 2.126491 1.091950 1.800423 0.000000 6 H 2.189565 1.085348 2.139731 2.459558 3.066118 7 C 1.526586 2.573757 3.888980 4.698887 4.241695 8 H 2.173220 2.896653 4.259999 4.936377 4.566633 9 H 2.173097 2.821880 4.162548 4.858616 4.744369 10 H 2.165112 3.498404 4.685094 5.593303 4.888798 11 H 1.098478 2.076270 2.703538 3.730141 2.944487 12 H 1.093254 2.133143 2.797513 3.775002 2.599962 13 H 2.893066 2.139477 1.252158 1.863183 1.872470 14 O 3.874640 3.410292 2.678652 3.121328 3.135161 15 C 5.013377 4.432012 3.348220 3.531304 3.553674 16 H 5.467062 5.139292 4.089607 4.429317 4.067504 17 C 6.230577 5.474487 4.447334 4.341556 4.842503 18 H 6.203045 5.237896 4.271632 3.945643 4.844429 19 H 7.114194 6.337794 5.180467 4.992256 5.427514 20 H 6.564023 5.956478 5.111370 5.125700 5.571018 21 H 5.023394 4.283298 2.975421 2.989902 3.000254 22 Cl 2.969664 2.249333 3.036389 3.167190 3.325954 6 7 8 9 10 6 H 0.000000 7 C 2.735188 0.000000 8 H 3.023362 1.090234 0.000000 9 H 2.568973 1.093361 1.767544 0.000000 10 H 3.760960 1.092221 1.768994 1.764693 0.000000 11 H 2.647432 2.151594 3.067882 2.516682 2.467174 12 H 3.051639 2.173373 2.531379 3.083142 2.514770 13 H 2.581319 4.231006 4.857270 4.328576 4.900185 14 O 3.653313 5.084645 5.883733 5.024562 5.594172 15 C 4.759467 6.340211 7.077377 6.359996 6.847249 16 H 5.586454 6.811186 7.609432 6.912152 7.169415 17 C 5.554366 7.441928 8.169991 7.285928 8.017502 18 H 5.155625 7.339326 7.979794 7.103537 8.034504 19 H 6.491698 8.397455 9.096815 8.305081 8.963787 20 H 5.946310 7.653466 8.470399 7.393874 8.150176 21 H 4.732171 6.450137 7.054469 6.593323 7.030858 22 Cl 2.510611 3.351698 2.848372 3.790789 4.303091 11 12 13 14 15 11 H 0.000000 12 H 1.748066 0.000000 13 H 2.568497 3.335212 0.000000 14 O 3.188891 4.378431 1.429266 0.000000 15 C 4.390666 5.332289 2.292603 1.388451 0.000000 16 H 4.725398 5.658666 3.054443 2.072761 1.109135 17 C 5.626695 6.683890 3.430007 2.444710 1.534376 18 H 5.741501 6.743416 3.409146 2.730934 2.174464 19 H 6.532200 7.463999 4.267734 3.384420 2.188339 20 H 5.837021 7.107769 3.970266 2.729480 2.174287 21 H 4.600636 5.191001 2.275769 2.068365 1.110792 22 Cl 3.973699 3.061881 4.160995 5.543830 6.371356 16 17 18 19 20 16 H 0.000000 17 C 2.147370 0.000000 18 H 3.066710 1.094295 0.000000 19 H 2.470155 1.096528 1.775130 0.000000 20 H 2.511140 1.094405 1.769281 1.773966 0.000000 21 H 1.760896 2.147870 2.505921 2.476170 3.067844 22 Cl 7.109864 7.346076 6.953391 8.097701 7.966095 21 22 21 H 0.000000 22 Cl 5.953709 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.468391 1.230685 0.428966 2 6 0 0.979465 -0.046763 -0.197870 3 6 0 -0.139480 -0.723314 0.388633 4 1 0 -0.365006 -1.687595 -0.066063 5 1 0 -0.092476 -0.800614 1.476829 6 1 0 1.020618 -0.059685 -1.282360 7 6 0 2.589793 1.957932 -0.308621 8 1 0 3.505397 1.366136 -0.316115 9 1 0 2.308990 2.161968 -1.345423 10 1 0 2.804073 2.915169 0.171720 11 1 0 0.583556 1.880629 0.464939 12 1 0 1.741699 1.042092 1.470571 13 1 0 -1.132698 -0.002475 0.140020 14 8 0 -2.339265 0.729975 -0.084732 15 6 0 -3.399732 0.033699 0.479544 16 1 0 -3.898008 0.621591 1.277219 17 6 0 -4.474868 -0.370217 -0.537925 18 1 0 -4.046336 -1.011218 -1.314430 19 1 0 -5.297066 -0.914719 -0.058465 20 1 0 -4.892236 0.515800 -1.026288 21 1 0 -3.050186 -0.893261 0.981961 22 17 0 2.787199 -1.380338 -0.083096 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5481133 0.5017749 0.4380201 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.6029784458 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.46D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999947 0.010152 0.000309 -0.001455 Ang= 1.18 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9580107. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1159 124. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 556. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1442 887. Error on total polarization charges = 0.02486 SCF Done: E(RB3LYP) = -772.718155183 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005196 0.000009474 -0.000033082 2 6 0.000015548 0.000008587 0.000005092 3 6 0.000076936 -0.000050874 -0.000004281 4 1 -0.000017510 0.000026550 0.000024220 5 1 -0.000046284 -0.000042196 0.000035222 6 1 -0.000002167 0.000010180 0.000017535 7 6 0.000003838 0.000006963 0.000008676 8 1 0.000000656 -0.000000973 -0.000008236 9 1 -0.000001974 -0.000003313 0.000009073 10 1 -0.000001933 0.000009360 0.000003389 11 1 -0.000076532 -0.000023480 -0.000020067 12 1 0.000006220 0.000024090 -0.000005013 13 1 -0.000029366 0.000011790 -0.000041729 14 8 -0.000000727 0.000091104 -0.000116146 15 6 -0.000011508 -0.000051012 -0.000106729 16 1 0.000061888 -0.000010529 0.000080329 17 6 -0.000073817 -0.000047919 0.000080035 18 1 -0.000015318 0.000003796 0.000054053 19 1 0.000008852 -0.000008274 -0.000010859 20 1 0.000072891 0.000040951 0.000053725 21 1 0.000008455 -0.000019065 0.000005249 22 17 0.000016657 0.000014791 -0.000030456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116146 RMS 0.000039604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000532443 RMS 0.000095894 Search for a saddle point. Step number 24 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 13 14 15 16 17 18 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03810 -0.00225 0.00129 0.00254 0.00276 Eigenvalues --- 0.00452 0.00640 0.01278 0.02653 0.03050 Eigenvalues --- 0.03257 0.03702 0.03835 0.04283 0.04404 Eigenvalues --- 0.04465 0.04487 0.04683 0.04992 0.05113 Eigenvalues --- 0.05609 0.06053 0.07307 0.07419 0.08040 Eigenvalues --- 0.08687 0.10096 0.10298 0.10991 0.11568 Eigenvalues --- 0.11755 0.11977 0.12011 0.12420 0.12479 Eigenvalues --- 0.14248 0.15705 0.15815 0.18413 0.18823 Eigenvalues --- 0.21149 0.23034 0.25294 0.26508 0.27051 Eigenvalues --- 0.27784 0.29901 0.31450 0.31867 0.31906 Eigenvalues --- 0.32258 0.32609 0.32669 0.32866 0.32904 Eigenvalues --- 0.33246 0.33673 0.34163 0.36909 0.39600 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68342 0.52485 0.38054 -0.12971 0.11033 D22 A9 A18 D2 D8 1 -0.10441 -0.07277 -0.07183 0.06886 0.06842 RFO step: Lambda0=1.474182953D-08 Lambda=-2.26923090D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13489402 RMS(Int)= 0.04100771 Iteration 2 RMS(Cart)= 0.11542564 RMS(Int)= 0.00828596 Iteration 3 RMS(Cart)= 0.02285638 RMS(Int)= 0.00019776 Iteration 4 RMS(Cart)= 0.00030428 RMS(Int)= 0.00001688 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84330 0.00003 0.00000 -0.00079 -0.00079 2.84250 R2 2.88483 -0.00001 0.00000 0.00050 0.00050 2.88533 R3 2.07582 -0.00006 0.00000 0.00002 0.00002 2.07585 R4 2.06595 -0.00001 0.00000 -0.00024 -0.00024 2.06571 R5 2.70815 0.00003 0.00000 -0.00124 -0.00124 2.70691 R6 2.05101 0.00002 0.00000 0.00001 0.00001 2.05102 R7 4.25062 -0.00003 0.00000 0.00326 0.00326 4.25388 R8 2.05924 0.00002 0.00000 0.00019 0.00019 2.05942 R9 2.06349 -0.00000 0.00000 -0.00062 -0.00062 2.06287 R10 2.36624 0.00008 0.00000 -0.00254 -0.00254 2.36370 R11 2.06024 0.00001 0.00000 -0.00015 -0.00015 2.06010 R12 2.06615 -0.00001 0.00000 -0.00002 -0.00002 2.06613 R13 2.06400 -0.00001 0.00000 -0.00031 -0.00031 2.06368 R14 2.70092 0.00007 0.00000 0.00378 0.00378 2.70470 R15 2.62379 0.00007 0.00000 0.00160 0.00160 2.62539 R16 2.09596 -0.00002 0.00000 -0.00324 -0.00324 2.09272 R17 2.89955 0.00009 0.00000 0.00121 0.00121 2.90076 R18 2.09909 0.00001 0.00000 -0.00001 -0.00001 2.09908 R19 2.06792 0.00005 0.00000 0.00133 0.00133 2.06925 R20 2.07214 0.00000 0.00000 0.00031 0.00031 2.07245 R21 2.06813 0.00002 0.00000 0.00089 0.00089 2.06902 A1 2.02849 -0.00010 0.00000 -0.00320 -0.00320 2.02529 A2 1.82786 0.00007 0.00000 0.00362 0.00362 1.83147 A3 1.90890 0.00003 0.00000 0.00076 0.00075 1.90966 A4 1.90251 0.00000 0.00000 -0.00094 -0.00093 1.90158 A5 1.93786 0.00002 0.00000 0.00014 0.00014 1.93799 A6 1.84652 -0.00002 0.00000 0.00006 0.00006 1.84657 A7 2.07606 0.00023 0.00000 0.00636 0.00635 2.08241 A8 1.99772 -0.00008 0.00000 -0.00171 -0.00171 1.99600 A9 1.79359 -0.00008 0.00000 -0.00078 -0.00078 1.79281 A10 2.01853 -0.00008 0.00000 -0.00150 -0.00150 2.01702 A11 1.90364 -0.00009 0.00000 -0.00212 -0.00212 1.90152 A12 1.58425 0.00004 0.00000 -0.00314 -0.00315 1.58110 A13 1.99170 -0.00012 0.00000 -0.00524 -0.00519 1.98651 A14 1.99069 -0.00006 0.00000 0.00381 0.00376 1.99445 A15 1.84035 0.00028 0.00000 0.00259 0.00257 1.84291 A16 1.94131 0.00006 0.00000 0.00130 0.00129 1.94260 A17 1.83631 -0.00012 0.00000 -0.01189 -0.01192 1.82439 A18 1.84706 -0.00003 0.00000 0.00934 0.00929 1.85635 A19 1.94083 -0.00001 0.00000 -0.00132 -0.00132 1.93951 A20 1.93736 0.00000 0.00000 -0.00036 -0.00036 1.93700 A21 1.92745 0.00001 0.00000 0.00127 0.00127 1.92872 A22 1.88648 -0.00000 0.00000 -0.00052 -0.00053 1.88596 A23 1.89019 -0.00000 0.00000 0.00024 0.00024 1.89043 A24 1.87955 0.00000 0.00000 0.00074 0.00074 1.88029 A25 1.90062 -0.00046 0.00000 -0.03410 -0.03410 1.86652 A26 1.94938 0.00007 0.00000 -0.00338 -0.00340 1.94598 A27 1.97980 0.00003 0.00000 0.00203 0.00203 1.98182 A28 1.94116 -0.00002 0.00000 -0.00107 -0.00107 1.94010 A29 1.87722 0.00000 0.00000 0.00609 0.00609 1.88331 A30 1.83217 -0.00001 0.00000 -0.00072 -0.00072 1.83145 A31 1.87627 -0.00008 0.00000 -0.00296 -0.00296 1.87331 A32 1.92874 0.00002 0.00000 -0.00413 -0.00413 1.92461 A33 1.94568 -0.00005 0.00000 0.00294 0.00294 1.94862 A34 1.92838 0.00012 0.00000 -0.00068 -0.00068 1.92769 A35 1.88918 0.00001 0.00000 0.00184 0.00184 1.89102 A36 1.88276 -0.00004 0.00000 -0.00115 -0.00116 1.88160 A37 1.88723 -0.00005 0.00000 0.00121 0.00121 1.88844 A38 3.22954 0.00053 0.00000 0.03116 0.03116 3.26069 A39 3.16838 -0.00016 0.00000 0.00876 0.00878 3.17716 D1 -3.05899 -0.00006 0.00000 -0.01204 -0.01204 -3.07103 D2 -0.56894 -0.00000 0.00000 -0.00803 -0.00802 -0.57696 D3 1.12035 -0.00002 0.00000 -0.01245 -0.01245 1.10789 D4 -0.95898 -0.00007 0.00000 -0.01249 -0.01250 -0.97148 D5 1.53107 -0.00001 0.00000 -0.00848 -0.00848 1.52259 D6 -3.06283 -0.00003 0.00000 -0.01291 -0.01291 -3.07574 D7 1.01333 -0.00004 0.00000 -0.01031 -0.01031 1.00302 D8 -2.77980 0.00002 0.00000 -0.00630 -0.00630 -2.78610 D9 -1.09052 0.00000 0.00000 -0.01073 -0.01073 -1.10125 D10 -1.13819 0.00002 0.00000 -0.01959 -0.01959 -1.15778 D11 0.96271 0.00001 0.00000 -0.02138 -0.02138 0.94133 D12 3.04605 0.00002 0.00000 -0.01986 -0.01986 3.02619 D13 3.08557 -0.00001 0.00000 -0.02148 -0.02148 3.06408 D14 -1.09671 -0.00002 0.00000 -0.02327 -0.02327 -1.11999 D15 0.98662 -0.00001 0.00000 -0.02176 -0.02176 0.96487 D16 1.05815 -0.00001 0.00000 -0.02107 -0.02107 1.03707 D17 -3.12414 -0.00002 0.00000 -0.02286 -0.02286 3.13619 D18 -1.04080 -0.00000 0.00000 -0.02135 -0.02135 -1.06214 D19 -3.04086 0.00005 0.00000 0.00296 0.00298 -3.03789 D20 -0.78295 -0.00003 0.00000 0.00349 0.00348 -0.77946 D21 1.23593 0.00008 0.00000 0.01842 0.01841 1.25435 D22 0.75975 -0.00001 0.00000 -0.00107 -0.00105 0.75869 D23 3.01766 -0.00009 0.00000 -0.00054 -0.00055 3.01712 D24 -1.24664 0.00002 0.00000 0.01439 0.01438 -1.23226 D25 -0.99388 0.00002 0.00000 0.00451 0.00453 -0.98936 D26 1.26403 -0.00005 0.00000 0.00504 0.00503 1.26906 D27 -3.00027 0.00006 0.00000 0.01997 0.01996 -2.98031 D28 3.12635 -0.00015 0.00000 0.01063 0.01053 3.13688 D29 1.00540 -0.00006 0.00000 0.01862 0.01870 1.02410 D30 -1.02953 0.00004 0.00000 0.02562 0.02564 -1.00390 D31 2.06641 0.00009 0.00000 0.42592 0.42593 2.49235 D32 -2.09181 0.00017 0.00000 0.43287 0.43287 -1.65894 D33 0.02575 0.00007 0.00000 0.42967 0.42967 0.45541 D34 1.04265 -0.00005 0.00000 -0.00034 -0.00034 1.04231 D35 -3.13880 -0.00006 0.00000 0.00115 0.00114 -3.13765 D36 -1.03976 -0.00008 0.00000 0.00417 0.00416 -1.03560 D37 -3.07579 0.00006 0.00000 0.00118 0.00119 -3.07459 D38 -0.97405 0.00005 0.00000 0.00267 0.00267 -0.97137 D39 1.12499 0.00003 0.00000 0.00569 0.00569 1.13068 D40 -1.11091 0.00002 0.00000 0.00183 0.00183 -1.10908 D41 0.99083 0.00001 0.00000 0.00332 0.00332 0.99414 D42 3.08986 -0.00002 0.00000 0.00634 0.00633 3.09620 Item Value Threshold Converged? Maximum Force 0.000532 0.000450 NO RMS Force 0.000096 0.000300 YES Maximum Displacement 1.092826 0.001800 NO RMS Displacement 0.264174 0.001200 NO Predicted change in Energy=-8.110748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279984 -0.178176 -0.126826 2 6 0 0.138094 0.139933 1.282643 3 6 0 1.518908 0.027717 1.646820 4 1 0 1.707475 0.178814 2.709494 5 1 0 2.006959 -0.878141 1.282310 6 1 0 -0.399198 0.968589 1.732798 7 6 0 -1.751460 0.057866 -0.458971 8 1 0 -2.393906 -0.627928 0.093650 9 1 0 -2.050552 1.079100 -0.207896 10 1 0 -1.931009 -0.088438 -1.526183 11 1 0 0.337591 0.473913 -0.759330 12 1 0 0.018641 -1.200637 -0.372429 13 1 0 2.093384 0.987245 1.086624 14 8 0 2.897516 2.030044 0.525850 15 6 0 4.200494 1.812282 0.955939 16 1 0 4.935514 2.060417 0.165655 17 6 0 4.572556 2.609715 2.213695 18 1 0 3.909456 2.341651 3.042828 19 1 0 5.607057 2.417835 2.523088 20 1 0 4.463698 3.683860 2.031712 21 1 0 4.374129 0.738574 1.181440 22 17 0 -1.060082 -1.327693 2.498252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504189 0.000000 3 C 2.534605 1.432433 0.000000 4 H 3.481687 2.121408 1.089800 0.000000 5 H 2.775918 2.128175 1.091623 1.801027 0.000000 6 H 2.188032 1.085354 2.138168 2.452703 3.066422 7 C 1.526853 2.571064 3.889804 4.692338 4.246632 8 H 2.172454 2.900748 4.260554 4.931004 4.565428 9 H 2.173069 2.809611 4.157694 4.841947 4.744987 10 H 2.166135 3.496119 4.688643 5.590256 4.900904 11 H 1.098490 2.078700 2.717380 3.741177 2.963635 12 H 1.093126 2.133227 2.799468 3.775354 2.606832 13 H 2.909216 2.139981 1.250814 1.853697 1.877612 14 O 3.924121 3.429236 2.677022 3.100250 3.134145 15 C 5.020855 4.405290 3.294373 3.458080 3.486616 16 H 5.683156 5.286886 4.242513 4.520153 4.296333 17 C 6.066096 5.160536 4.038915 3.789958 4.428872 18 H 5.826460 4.708395 3.608026 3.104464 4.133519 19 H 6.958345 6.052858 4.815960 4.500522 5.036238 20 H 6.486688 5.641930 4.710341 4.510155 5.235363 21 H 4.920646 4.279323 2.978957 3.123992 2.868351 22 Cl 2.970013 2.251057 3.035335 3.158094 3.329767 6 7 8 9 10 6 H 0.000000 7 C 2.731645 0.000000 8 H 3.035545 1.090156 0.000000 9 H 2.550583 1.093350 1.767136 0.000000 10 H 3.752960 1.092055 1.768950 1.765026 0.000000 11 H 2.645423 2.151150 3.066383 2.524590 2.459848 12 H 3.051575 2.173609 2.523016 3.083153 2.523742 13 H 2.575044 4.246815 4.871401 4.342398 4.917276 14 O 3.667660 5.145128 5.937235 5.091763 5.658044 15 C 4.740517 6.364410 7.084087 6.400597 6.882515 16 H 5.666320 7.008281 7.807227 7.064534 7.391146 17 C 5.257651 7.324498 7.969223 7.216124 7.972646 18 H 4.708076 7.037347 7.566269 6.905283 7.803348 19 H 6.228962 8.283110 8.899115 8.239506 8.916303 20 H 5.577617 7.614429 8.329126 7.364514 8.232930 21 H 4.810567 6.377865 6.989772 6.582001 6.911581 22 Cl 2.509104 3.338106 2.837405 3.754587 4.300040 11 12 13 14 15 11 H 0.000000 12 H 1.748010 0.000000 13 H 2.598820 3.349660 0.000000 14 O 3.259822 4.419516 1.431268 0.000000 15 C 4.433441 5.322606 2.266645 1.389299 0.000000 16 H 4.951110 5.924496 3.174522 2.069807 1.107418 17 C 5.597808 6.476493 3.170015 2.447571 1.535018 18 H 5.541034 6.272976 2.993203 2.730623 2.172565 19 H 6.505411 7.260010 4.056589 3.388356 2.191134 20 H 5.926081 7.028281 3.712589 2.730505 2.174712 21 H 4.486677 5.014511 2.296220 2.068352 1.110787 22 Cl 3.976319 3.069299 4.158843 5.552238 6.317581 16 17 18 19 20 16 H 0.000000 17 C 2.151264 0.000000 18 H 3.067574 1.094998 0.000000 19 H 2.477137 1.096693 1.777015 0.000000 20 H 2.518005 1.094877 1.769481 1.775258 0.000000 21 H 1.759046 2.146182 2.500109 2.477912 3.066871 22 Cl 7.271002 6.878282 6.201367 7.647244 7.472983 21 22 21 H 0.000000 22 Cl 5.961049 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.507713 1.247973 0.393060 2 6 0 0.932490 -0.010822 -0.196124 3 6 0 -0.236629 -0.590910 0.394233 4 1 0 -0.516702 -1.551870 -0.036790 5 1 0 -0.212919 -0.637139 1.484618 6 1 0 0.985681 -0.063327 -1.278902 7 6 0 2.695262 1.854412 -0.350739 8 1 0 3.566121 1.200603 -0.299952 9 1 0 2.455057 2.017671 -1.404808 10 1 0 2.965312 2.819899 0.082265 11 1 0 0.678038 1.967898 0.387754 12 1 0 1.748700 1.079288 1.445863 13 1 0 -1.179578 0.174273 0.094436 14 8 0 -2.363659 0.934789 -0.166509 15 6 0 -3.416408 0.268715 0.448483 16 1 0 -4.147993 0.978393 0.881515 17 6 0 -4.176271 -0.677479 -0.491520 18 1 0 -3.499584 -1.440654 -0.889866 19 1 0 -5.001679 -1.183113 0.024008 20 1 0 -4.591295 -0.122583 -1.339224 21 1 0 -3.060027 -0.335934 1.309436 22 17 0 2.640189 -1.466651 -0.018390 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4198691 0.5304574 0.4544590 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.9716721777 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.35D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999148 0.040352 0.004798 0.007219 Ang= 4.73 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9419952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1277. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1195 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1277. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1281 368. Error on total polarization charges = 0.02495 SCF Done: E(RB3LYP) = -772.717780462 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132796 0.000067347 -0.000073529 2 6 0.000057988 0.000073625 0.000151619 3 6 -0.001321045 -0.000150928 0.000257648 4 1 0.000255900 -0.000127629 -0.000110587 5 1 0.000028111 0.000015497 -0.000202893 6 1 0.000042218 0.000008642 0.000010786 7 6 0.000014880 -0.000144353 -0.000040560 8 1 -0.000032712 0.000099160 0.000002952 9 1 0.000001763 0.000052180 -0.000109628 10 1 0.000046130 -0.000013860 -0.000106456 11 1 0.000093821 0.000077571 0.000067811 12 1 0.000055117 -0.000032863 -0.000080738 13 1 0.000768665 0.000168621 -0.000178170 14 8 0.000397936 0.000012767 -0.000049022 15 6 -0.000142003 -0.000489513 0.000396816 16 1 -0.000321247 0.000192223 -0.000173251 17 6 -0.000434364 0.000617302 0.000210943 18 1 0.000649758 0.000290930 -0.000191165 19 1 -0.000144940 -0.000086622 0.000041466 20 1 0.000122934 -0.000205300 0.000015099 21 1 0.000257039 0.000007530 -0.000042138 22 17 -0.000263152 -0.000432325 0.000202998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001321045 RMS 0.000278901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355790 RMS 0.000395688 Search for a saddle point. Step number 25 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03808 0.00115 0.00146 0.00255 0.00277 Eigenvalues --- 0.00451 0.00636 0.01275 0.02665 0.03047 Eigenvalues --- 0.03256 0.03703 0.03842 0.04284 0.04406 Eigenvalues --- 0.04465 0.04487 0.04682 0.04992 0.05112 Eigenvalues --- 0.05624 0.06108 0.07395 0.07462 0.08042 Eigenvalues --- 0.08683 0.10096 0.10301 0.10984 0.11569 Eigenvalues --- 0.11747 0.11977 0.12008 0.12420 0.12475 Eigenvalues --- 0.14248 0.15705 0.15817 0.18410 0.18852 Eigenvalues --- 0.21148 0.23031 0.25294 0.26508 0.27051 Eigenvalues --- 0.27784 0.29901 0.31450 0.31868 0.31907 Eigenvalues --- 0.32258 0.32609 0.32669 0.32873 0.32905 Eigenvalues --- 0.33247 0.33673 0.34163 0.36909 0.39597 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68348 -0.52476 -0.38024 0.12973 -0.11052 D22 A9 A18 D2 D8 1 0.10423 0.07279 0.07164 -0.06885 -0.06848 RFO step: Lambda0=2.081241787D-06 Lambda=-5.93766218D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14472514 RMS(Int)= 0.01130941 Iteration 2 RMS(Cart)= 0.03038434 RMS(Int)= 0.00036809 Iteration 3 RMS(Cart)= 0.00061847 RMS(Int)= 0.00001015 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84250 0.00021 0.00000 0.00054 0.00054 2.84305 R2 2.88533 0.00004 0.00000 -0.00047 -0.00047 2.88486 R3 2.07585 0.00005 0.00000 0.00000 0.00000 2.07585 R4 2.06571 0.00006 0.00000 0.00020 0.00020 2.06591 R5 2.70691 0.00010 0.00000 0.00103 0.00103 2.70794 R6 2.05102 -0.00000 0.00000 -0.00002 -0.00002 2.05100 R7 4.25388 0.00053 0.00000 0.00058 0.00058 4.25446 R8 2.05942 -0.00008 0.00000 -0.00016 -0.00016 2.05926 R9 2.06287 0.00007 0.00000 0.00059 0.00059 2.06346 R10 2.36370 0.00097 0.00000 0.00131 0.00131 2.36500 R11 2.06010 -0.00003 0.00000 0.00009 0.00009 2.06018 R12 2.06613 0.00003 0.00000 0.00004 0.00004 2.06617 R13 2.06368 0.00009 0.00000 0.00027 0.00027 2.06396 R14 2.70470 0.00044 0.00000 0.00291 0.00291 2.70762 R15 2.62539 0.00001 0.00000 -0.00151 -0.00151 2.62388 R16 2.09272 -0.00004 0.00000 0.00208 0.00208 2.09480 R17 2.90076 0.00038 0.00000 -0.00012 -0.00012 2.90065 R18 2.09908 0.00003 0.00000 0.00021 0.00021 2.09930 R19 2.06925 -0.00063 0.00000 -0.00143 -0.00143 2.06782 R20 2.07245 -0.00011 0.00000 -0.00022 -0.00022 2.07223 R21 2.06902 -0.00021 0.00000 -0.00077 -0.00077 2.06825 A1 2.02529 0.00051 0.00000 0.00291 0.00291 2.02820 A2 1.83147 -0.00021 0.00000 -0.00287 -0.00287 1.82861 A3 1.90966 -0.00017 0.00000 -0.00076 -0.00077 1.90889 A4 1.90158 -0.00012 0.00000 0.00072 0.00073 1.90231 A5 1.93799 -0.00012 0.00000 -0.00001 -0.00001 1.93798 A6 1.84657 0.00007 0.00000 -0.00040 -0.00041 1.84617 A7 2.08241 -0.00056 0.00000 -0.00489 -0.00489 2.07752 A8 1.99600 0.00024 0.00000 0.00183 0.00183 1.99784 A9 1.79281 0.00014 0.00000 0.00028 0.00028 1.79309 A10 2.01702 0.00017 0.00000 0.00146 0.00146 2.01848 A11 1.90152 0.00019 0.00000 0.00091 0.00091 1.90243 A12 1.58110 -0.00002 0.00000 0.00229 0.00229 1.58339 A13 1.98651 0.00028 0.00000 0.00412 0.00414 1.99065 A14 1.99445 -0.00003 0.00000 -0.00321 -0.00324 1.99120 A15 1.84291 0.00018 0.00000 0.00040 0.00038 1.84330 A16 1.94260 -0.00014 0.00000 -0.00147 -0.00146 1.94114 A17 1.82439 -0.00003 0.00000 0.00860 0.00858 1.83297 A18 1.85635 -0.00028 0.00000 -0.00815 -0.00816 1.84819 A19 1.93951 0.00012 0.00000 0.00110 0.00110 1.94061 A20 1.93700 0.00002 0.00000 0.00035 0.00034 1.93735 A21 1.92872 -0.00010 0.00000 -0.00115 -0.00115 1.92757 A22 1.88596 -0.00004 0.00000 0.00033 0.00033 1.88629 A23 1.89043 0.00002 0.00000 -0.00000 -0.00000 1.89043 A24 1.88029 -0.00001 0.00000 -0.00065 -0.00065 1.87963 A25 1.86652 0.00236 0.00000 0.02863 0.02863 1.89515 A26 1.94598 -0.00048 0.00000 -0.00001 -0.00002 1.94596 A27 1.98182 0.00043 0.00000 0.00019 0.00018 1.98201 A28 1.94010 0.00009 0.00000 0.00217 0.00217 1.94226 A29 1.88331 -0.00033 0.00000 -0.00560 -0.00560 1.87771 A30 1.83145 0.00004 0.00000 0.00021 0.00021 1.83166 A31 1.87331 0.00023 0.00000 0.00296 0.00296 1.87627 A32 1.92461 0.00059 0.00000 0.00464 0.00463 1.92924 A33 1.94862 -0.00017 0.00000 -0.00291 -0.00291 1.94572 A34 1.92769 -0.00006 0.00000 0.00047 0.00046 1.92816 A35 1.89102 -0.00027 0.00000 -0.00207 -0.00206 1.88896 A36 1.88160 -0.00013 0.00000 0.00091 0.00090 1.88250 A37 1.88844 0.00003 0.00000 -0.00106 -0.00106 1.88738 A38 3.26069 -0.00192 0.00000 -0.02882 -0.02882 3.23187 A39 3.17716 0.00044 0.00000 -0.00129 -0.00128 3.17588 D1 -3.07103 0.00013 0.00000 0.00720 0.00720 -3.06383 D2 -0.57696 -0.00001 0.00000 0.00545 0.00545 -0.57151 D3 1.10789 0.00010 0.00000 0.00870 0.00870 1.11659 D4 -0.97148 0.00013 0.00000 0.00777 0.00777 -0.96371 D5 1.52259 -0.00001 0.00000 0.00603 0.00603 1.52861 D6 -3.07574 0.00010 0.00000 0.00927 0.00927 -3.06647 D7 1.00302 0.00003 0.00000 0.00555 0.00555 1.00857 D8 -2.78610 -0.00011 0.00000 0.00380 0.00380 -2.78230 D9 -1.10125 -0.00000 0.00000 0.00705 0.00705 -1.09420 D10 -1.15778 0.00000 0.00000 0.01663 0.01663 -1.14116 D11 0.94133 0.00004 0.00000 0.01802 0.01802 0.95935 D12 3.02619 -0.00003 0.00000 0.01667 0.01667 3.04286 D13 3.06408 0.00003 0.00000 0.01789 0.01789 3.08198 D14 -1.11999 0.00007 0.00000 0.01929 0.01929 -1.10070 D15 0.96487 -0.00000 0.00000 0.01794 0.01794 0.98281 D16 1.03707 0.00008 0.00000 0.01796 0.01796 1.05503 D17 3.13619 0.00012 0.00000 0.01935 0.01935 -3.12765 D18 -1.06214 0.00005 0.00000 0.01801 0.01801 -1.04413 D19 -3.03789 -0.00004 0.00000 -0.00112 -0.00111 -3.03899 D20 -0.77946 -0.00001 0.00000 -0.00237 -0.00237 -0.78183 D21 1.25435 -0.00026 0.00000 -0.01378 -0.01380 1.24055 D22 0.75869 0.00008 0.00000 0.00055 0.00056 0.75926 D23 3.01712 0.00011 0.00000 -0.00070 -0.00070 3.01642 D24 -1.23226 -0.00014 0.00000 -0.01211 -0.01213 -1.24438 D25 -0.98936 -0.00008 0.00000 -0.00331 -0.00330 -0.99266 D26 1.26906 -0.00005 0.00000 -0.00456 -0.00456 1.26450 D27 -2.98031 -0.00029 0.00000 -0.01598 -0.01599 -2.99630 D28 3.13688 0.00019 0.00000 -0.04593 -0.04599 3.09088 D29 1.02410 -0.00024 0.00000 -0.05446 -0.05442 0.96968 D30 -1.00390 -0.00034 0.00000 -0.05931 -0.05928 -1.06317 D31 2.49235 -0.00045 0.00000 -0.23945 -0.23945 2.25290 D32 -1.65894 -0.00093 0.00000 -0.24669 -0.24670 -1.90564 D33 0.45541 -0.00025 0.00000 -0.24108 -0.24108 0.21434 D34 1.04231 0.00044 0.00000 -0.00055 -0.00055 1.04176 D35 -3.13765 0.00038 0.00000 -0.00194 -0.00195 -3.13960 D36 -1.03560 0.00026 0.00000 -0.00490 -0.00490 -1.04051 D37 -3.07459 -0.00013 0.00000 -0.00461 -0.00461 -3.07920 D38 -0.97137 -0.00019 0.00000 -0.00600 -0.00600 -0.97737 D39 1.13068 -0.00031 0.00000 -0.00896 -0.00896 1.12172 D40 -1.10908 -0.00013 0.00000 -0.00560 -0.00560 -1.11467 D41 0.99414 -0.00019 0.00000 -0.00699 -0.00699 0.98715 D42 3.09620 -0.00031 0.00000 -0.00995 -0.00995 3.08625 Item Value Threshold Converged? Maximum Force 0.002356 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.717605 0.001800 NO RMS Displacement 0.170847 0.001200 NO Predicted change in Energy=-3.525899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296296 -0.151134 -0.141377 2 6 0 0.118146 0.040018 1.292201 3 6 0 1.497402 -0.123027 1.645049 4 1 0 1.691690 -0.066211 2.715797 5 1 0 1.969180 -1.003474 1.203951 6 1 0 -0.408486 0.835213 1.810175 7 6 0 -1.759452 0.140575 -0.464797 8 1 0 -2.422132 -0.564898 0.036902 9 1 0 -2.036856 1.149946 -0.149078 10 1 0 -1.933787 0.069576 -1.540654 11 1 0 0.340353 0.539116 -0.711392 12 1 0 -0.014451 -1.155145 -0.469530 13 1 0 2.089461 0.864735 1.155091 14 8 0 2.882804 1.943026 0.644369 15 6 0 4.192668 1.769375 1.071019 16 1 0 4.907123 1.834440 0.225954 17 6 0 4.633218 2.789139 2.130305 18 1 0 3.995572 2.721391 3.016977 19 1 0 5.671564 2.622329 2.440939 20 1 0 4.554558 3.807593 1.737329 21 1 0 4.346397 0.755727 1.498784 22 17 0 -1.103389 -1.511767 2.373148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504475 0.000000 3 C 2.531690 1.432980 0.000000 4 H 3.481773 2.124607 1.089715 0.000000 5 H 2.769255 2.126732 1.091938 1.800317 0.000000 6 H 2.189525 1.085344 2.139602 2.458344 3.066198 7 C 1.526604 2.573427 3.889477 4.697800 4.242201 8 H 2.173054 2.897363 4.259593 4.934441 4.564863 9 H 2.173113 2.820153 4.162972 4.856811 4.745127 10 H 2.165194 3.498052 4.686027 5.592844 4.890546 11 H 1.098492 2.076743 2.707399 3.733385 2.949780 12 H 1.093233 2.133000 2.796857 3.773990 2.599680 13 H 2.899078 2.141271 1.251506 1.860292 1.872715 14 O 3.887104 3.418254 2.681283 3.121954 3.135236 15 C 5.030811 4.431854 3.342927 3.511348 3.556721 16 H 5.581488 5.224092 4.179918 4.488965 4.200209 17 C 6.172993 5.352192 4.306916 4.141064 4.726430 18 H 6.053654 5.019865 4.026631 3.628954 4.611719 19 H 7.069356 6.231242 5.059056 4.810737 5.327686 20 H 6.536959 5.837338 4.980411 4.915259 5.487717 21 H 5.006707 4.293370 2.985025 3.033838 2.972016 22 Cl 2.970783 2.251362 3.036912 3.165361 3.326569 6 7 8 9 10 6 H 0.000000 7 C 2.735531 0.000000 8 H 3.026480 1.090202 0.000000 9 H 2.566967 1.093371 1.767404 0.000000 10 H 3.760425 1.092200 1.769102 1.764740 0.000000 11 H 2.647024 2.151471 3.067592 2.518022 2.465736 12 H 3.051858 2.173463 2.530176 3.083221 2.516167 13 H 2.582585 4.238228 4.862990 4.336899 4.907733 14 O 3.663187 5.101923 5.899241 5.045948 5.611033 15 C 4.752855 6.359203 7.090403 6.378033 6.873398 16 H 5.635948 6.912998 7.714308 6.987706 7.282424 17 C 5.416556 7.390242 8.087636 7.236880 7.999844 18 H 4.940624 7.204420 7.801761 6.991677 7.934824 19 H 6.368567 8.355980 9.024729 8.264130 8.956059 20 H 5.785512 7.626474 8.407398 7.353119 8.174140 21 H 4.765731 6.443249 7.049407 6.604300 7.010684 22 Cl 2.511601 3.348818 2.844940 3.783873 4.302098 11 12 13 14 15 11 H 0.000000 12 H 1.747828 0.000000 13 H 2.578598 3.338525 0.000000 14 O 3.205169 4.385604 1.432809 0.000000 15 C 4.419373 5.350324 2.291053 1.388499 0.000000 16 H 4.838582 5.800277 3.121353 2.069959 1.108519 17 C 5.618410 6.627016 3.335427 2.447010 1.534956 18 H 5.658948 6.577503 3.247623 2.733747 2.175301 19 H 6.534430 7.420977 4.192136 3.386192 2.188914 20 H 5.868450 7.097523 3.882798 2.732386 2.174688 21 H 4.580414 5.151959 2.285556 2.069253 1.110900 22 Cl 3.975538 3.064927 4.162417 5.551036 6.364720 16 17 18 19 20 16 H 0.000000 17 C 2.147796 0.000000 18 H 3.067152 1.094243 0.000000 19 H 2.472104 1.096577 1.774988 0.000000 20 H 2.510356 1.094471 1.769124 1.774154 0.000000 21 H 1.760152 2.148453 2.508351 2.475465 3.068244 22 Cl 7.206511 7.173940 6.658344 7.936959 7.791804 21 22 21 H 0.000000 22 Cl 5.967094 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.486146 1.239899 0.408007 2 6 0 0.960315 -0.036269 -0.190611 3 6 0 -0.170787 -0.674253 0.415207 4 1 0 -0.420955 -1.641536 -0.019832 5 1 0 -0.119337 -0.732191 1.504392 6 1 0 0.994925 -0.071902 -1.274818 7 6 0 2.624438 1.920361 -0.348155 8 1 0 3.524142 1.304691 -0.343349 9 1 0 2.346800 2.107251 -1.389044 10 1 0 2.864635 2.882637 0.109265 11 1 0 0.619981 1.915026 0.433477 12 1 0 1.757896 1.065485 1.452464 13 1 0 -1.150331 0.060650 0.156982 14 8 0 -2.348190 0.814088 -0.067531 15 6 0 -3.417616 0.118804 0.480954 16 1 0 -4.026413 0.766508 1.143269 17 6 0 -4.359469 -0.486260 -0.569236 18 1 0 -3.817945 -1.186427 -1.212575 19 1 0 -5.191334 -1.024874 -0.099793 20 1 0 -4.778251 0.299361 -1.205859 21 1 0 -3.067983 -0.709785 1.133100 22 17 0 2.735973 -1.414194 -0.060261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4873234 0.5112172 0.4439699 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.2215338847 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.44D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999661 -0.025425 -0.003100 -0.004712 Ang= -2.98 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9483852. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1262. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1339 449. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1376 349. Error on total polarization charges = 0.02488 SCF Done: E(RB3LYP) = -772.718141368 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027832 0.000021265 -0.000015247 2 6 -0.000088329 -0.000028619 0.000006032 3 6 0.000172215 0.000056301 0.000009474 4 1 -0.000005973 -0.000038834 0.000051502 5 1 -0.000049857 -0.000007098 0.000012551 6 1 -0.000014454 0.000001746 0.000006402 7 6 -0.000012863 0.000008773 -0.000005090 8 1 -0.000002828 -0.000007218 -0.000024416 9 1 0.000005796 0.000000356 -0.000009926 10 1 0.000004815 0.000000644 -0.000003713 11 1 0.000014828 0.000047785 0.000027304 12 1 0.000007883 0.000012487 -0.000011499 13 1 -0.000106863 -0.000076660 -0.000173226 14 8 -0.000055226 -0.000382516 0.000030931 15 6 0.000034855 0.000125061 0.000010006 16 1 -0.000009015 -0.000099235 0.000027255 17 6 0.000080171 0.000257986 0.000016607 18 1 -0.000035585 -0.000013672 0.000019816 19 1 0.000020032 0.000006235 0.000021676 20 1 -0.000018783 0.000010235 -0.000002623 21 1 -0.000081305 0.000021546 0.000082156 22 17 0.000112656 0.000083434 -0.000075973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382516 RMS 0.000077446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502674 RMS 0.000118855 Search for a saddle point. Step number 26 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 14 15 16 17 18 19 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03811 -0.00009 0.00140 0.00262 0.00277 Eigenvalues --- 0.00431 0.00676 0.01276 0.02653 0.03046 Eigenvalues --- 0.03256 0.03703 0.03842 0.04284 0.04410 Eigenvalues --- 0.04465 0.04487 0.04680 0.04991 0.05111 Eigenvalues --- 0.05586 0.06097 0.07396 0.07496 0.08065 Eigenvalues --- 0.08679 0.10097 0.10298 0.10987 0.11567 Eigenvalues --- 0.11705 0.11963 0.11995 0.12433 0.12481 Eigenvalues --- 0.14249 0.15705 0.15819 0.18340 0.18857 Eigenvalues --- 0.21151 0.23039 0.25297 0.26508 0.27051 Eigenvalues --- 0.27785 0.29903 0.31449 0.31868 0.31906 Eigenvalues --- 0.32258 0.32609 0.32669 0.32873 0.32904 Eigenvalues --- 0.33247 0.33673 0.34163 0.36909 0.39605 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68330 0.52471 0.38047 -0.12974 0.11042 D22 A9 A18 D2 D8 1 -0.10441 -0.07282 -0.07151 0.06857 0.06826 RFO step: Lambda0=1.376818974D-07 Lambda=-7.14696905D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19786907 RMS(Int)= 0.06456383 Iteration 2 RMS(Cart)= 0.15459004 RMS(Int)= 0.02770474 Iteration 3 RMS(Cart)= 0.08956293 RMS(Int)= 0.00347289 Iteration 4 RMS(Cart)= 0.00529730 RMS(Int)= 0.00006074 Iteration 5 RMS(Cart)= 0.00001709 RMS(Int)= 0.00006021 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84305 -0.00005 0.00000 0.00024 0.00024 2.84329 R2 2.88486 0.00004 0.00000 0.00035 0.00035 2.88522 R3 2.07585 0.00002 0.00000 0.00025 0.00025 2.07610 R4 2.06591 -0.00002 0.00000 -0.00006 -0.00006 2.06585 R5 2.70794 0.00002 0.00000 -0.00056 -0.00056 2.70738 R6 2.05100 0.00001 0.00000 0.00054 0.00054 2.05154 R7 4.25446 -0.00015 0.00000 -0.01727 -0.01727 4.23718 R8 2.05926 0.00004 0.00000 0.00039 0.00039 2.05965 R9 2.06346 -0.00001 0.00000 -0.00015 -0.00015 2.06331 R10 2.36500 -0.00020 0.00000 0.00981 0.00980 2.37481 R11 2.06018 0.00000 0.00000 0.00006 0.00006 2.06024 R12 2.06617 0.00001 0.00000 0.00009 0.00009 2.06627 R13 2.06396 -0.00001 0.00000 -0.00006 -0.00006 2.06390 R14 2.70762 -0.00015 0.00000 -0.03355 -0.03355 2.67407 R15 2.62388 0.00002 0.00000 0.00077 0.00077 2.62466 R16 2.09480 -0.00002 0.00000 0.00081 0.00081 2.09561 R17 2.90065 0.00020 0.00000 0.00061 0.00061 2.90125 R18 2.09930 -0.00000 0.00000 -0.00009 -0.00009 2.09921 R19 2.06782 0.00003 0.00000 0.00056 0.00056 2.06838 R20 2.07223 0.00003 0.00000 0.00002 0.00002 2.07225 R21 2.06825 0.00001 0.00000 -0.00019 -0.00019 2.06806 A1 2.02820 -0.00010 0.00000 -0.00131 -0.00132 2.02688 A2 1.82861 -0.00002 0.00000 -0.00600 -0.00600 1.82260 A3 1.90889 0.00007 0.00000 0.00392 0.00392 1.91281 A4 1.90231 0.00003 0.00000 0.00082 0.00081 1.90312 A5 1.93798 0.00003 0.00000 0.00104 0.00104 1.93902 A6 1.84617 -0.00000 0.00000 0.00134 0.00135 1.84751 A7 2.07752 0.00021 0.00000 -0.00039 -0.00043 2.07709 A8 1.99784 -0.00015 0.00000 -0.00582 -0.00587 1.99197 A9 1.79309 0.00004 0.00000 0.00498 0.00499 1.79807 A10 2.01848 -0.00006 0.00000 -0.00401 -0.00406 2.01442 A11 1.90243 -0.00012 0.00000 0.00393 0.00392 1.90635 A12 1.58339 0.00004 0.00000 0.00657 0.00660 1.58999 A13 1.99065 -0.00011 0.00000 -0.00018 0.00004 1.99069 A14 1.99120 0.00021 0.00000 0.00470 0.00451 1.99571 A15 1.84330 -0.00032 0.00000 -0.02616 -0.02618 1.81712 A16 1.94114 -0.00004 0.00000 0.00103 0.00098 1.94212 A17 1.83297 0.00024 0.00000 0.02570 0.02570 1.85867 A18 1.84819 0.00002 0.00000 -0.00531 -0.00541 1.84278 A19 1.94061 0.00001 0.00000 0.00084 0.00084 1.94145 A20 1.93735 -0.00001 0.00000 -0.00080 -0.00080 1.93655 A21 1.92757 0.00002 0.00000 0.00072 0.00072 1.92829 A22 1.88629 -0.00000 0.00000 -0.00021 -0.00020 1.88608 A23 1.89043 -0.00001 0.00000 -0.00052 -0.00052 1.88990 A24 1.87963 -0.00001 0.00000 -0.00008 -0.00008 1.87955 A25 1.89515 0.00050 0.00000 0.00827 0.00827 1.90341 A26 1.94596 0.00003 0.00000 0.00481 0.00481 1.95077 A27 1.98201 -0.00006 0.00000 -0.00327 -0.00328 1.97873 A28 1.94226 -0.00003 0.00000 -0.00392 -0.00393 1.93833 A29 1.87771 -0.00002 0.00000 0.00008 0.00008 1.87779 A30 1.83166 -0.00000 0.00000 0.00184 0.00184 1.83350 A31 1.87627 0.00009 0.00000 0.00085 0.00084 1.87711 A32 1.92924 -0.00004 0.00000 -0.00254 -0.00254 1.92670 A33 1.94572 0.00001 0.00000 -0.00035 -0.00035 1.94537 A34 1.92816 -0.00000 0.00000 0.00221 0.00221 1.93037 A35 1.88896 0.00001 0.00000 0.00034 0.00033 1.88930 A36 1.88250 0.00001 0.00000 0.00041 0.00041 1.88290 A37 1.88738 0.00000 0.00000 -0.00002 -0.00002 1.88735 A38 3.23187 -0.00039 0.00000 -0.02524 -0.02525 3.20662 A39 3.17588 0.00026 0.00000 0.00383 0.00391 3.17980 D1 -3.06383 0.00002 0.00000 0.00395 0.00394 -3.05989 D2 -0.57151 -0.00001 0.00000 -0.01298 -0.01297 -0.58448 D3 1.11659 0.00002 0.00000 -0.00475 -0.00476 1.11183 D4 -0.96371 -0.00001 0.00000 -0.00014 -0.00014 -0.96385 D5 1.52861 -0.00004 0.00000 -0.01707 -0.01705 1.51157 D6 -3.06647 -0.00001 0.00000 -0.00884 -0.00884 -3.07531 D7 1.00857 0.00001 0.00000 0.00014 0.00013 1.00870 D8 -2.78230 -0.00002 0.00000 -0.01679 -0.01678 -2.79908 D9 -1.09420 0.00001 0.00000 -0.00856 -0.00857 -1.10277 D10 -1.14116 -0.00003 0.00000 -0.00568 -0.00569 -1.14684 D11 0.95935 -0.00004 0.00000 -0.00592 -0.00592 0.95343 D12 3.04286 -0.00004 0.00000 -0.00607 -0.00607 3.03679 D13 3.08198 0.00003 0.00000 0.00231 0.00231 3.08429 D14 -1.10070 0.00002 0.00000 0.00208 0.00208 -1.09862 D15 0.98281 0.00002 0.00000 0.00193 0.00193 0.98474 D16 1.05503 -0.00000 0.00000 -0.00041 -0.00041 1.05463 D17 -3.12765 -0.00001 0.00000 -0.00064 -0.00064 -3.12829 D18 -1.04413 -0.00001 0.00000 -0.00079 -0.00079 -1.04492 D19 -3.03899 -0.00013 0.00000 -0.03806 -0.03803 -3.07703 D20 -0.78183 -0.00010 0.00000 -0.03230 -0.03229 -0.81412 D21 1.24055 -0.00017 0.00000 -0.05282 -0.05285 1.18770 D22 0.75926 -0.00007 0.00000 -0.02032 -0.02030 0.73896 D23 3.01642 -0.00004 0.00000 -0.01455 -0.01455 3.00186 D24 -1.24438 -0.00010 0.00000 -0.03507 -0.03511 -1.27949 D25 -0.99266 -0.00003 0.00000 -0.02856 -0.02853 -1.02119 D26 1.26450 0.00000 0.00000 -0.02280 -0.02279 1.24171 D27 -2.99630 -0.00006 0.00000 -0.04332 -0.04335 -3.03965 D28 3.09088 -0.00031 0.00000 -0.52357 -0.52397 2.56691 D29 0.96968 -0.00021 0.00000 -0.52497 -0.52470 0.44498 D30 -1.06317 -0.00035 0.00000 -0.53996 -0.53983 -1.60300 D31 2.25290 -0.00021 0.00000 -0.28163 -0.28164 1.97126 D32 -1.90564 -0.00025 0.00000 -0.28029 -0.28029 -2.18593 D33 0.21434 -0.00020 0.00000 -0.28448 -0.28448 -0.07014 D34 1.04176 0.00001 0.00000 -0.00111 -0.00111 1.04064 D35 -3.13960 -0.00000 0.00000 -0.00264 -0.00264 3.14094 D36 -1.04051 0.00001 0.00000 -0.00141 -0.00141 -1.04192 D37 -3.07920 -0.00001 0.00000 0.00291 0.00291 -3.07629 D38 -0.97737 -0.00001 0.00000 0.00138 0.00138 -0.97599 D39 1.12172 -0.00000 0.00000 0.00261 0.00261 1.12433 D40 -1.11467 0.00002 0.00000 0.00547 0.00547 -1.10921 D41 0.98715 0.00001 0.00000 0.00394 0.00394 0.99109 D42 3.08625 0.00002 0.00000 0.00517 0.00517 3.09142 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 1.319365 0.001800 NO RMS Displacement 0.419341 0.001200 NO Predicted change in Energy=-7.487277D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284634 -0.063837 -0.141562 2 6 0 0.228841 -0.136358 1.270854 3 6 0 1.599688 -0.487507 1.494570 4 1 0 1.869104 -0.578205 2.546765 5 1 0 1.942145 -1.351819 0.921996 6 1 0 -0.168695 0.631265 1.927596 7 6 0 -1.721836 0.423019 -0.310424 8 1 0 -2.431040 -0.280804 0.125774 9 1 0 -1.865563 1.392947 0.173469 10 1 0 -1.963439 0.541181 -1.368958 11 1 0 0.393473 0.639839 -0.643547 12 1 0 -0.134847 -1.027231 -0.636055 13 1 0 2.244501 0.492705 1.044368 14 8 0 3.057061 1.538783 0.546518 15 6 0 4.193340 1.646287 1.337959 16 1 0 5.110263 1.364291 0.781638 17 6 0 4.409747 3.056685 1.904545 18 1 0 3.555525 3.355593 2.520157 19 1 0 5.313335 3.105971 2.523901 20 1 0 4.511700 3.785580 1.094627 21 1 0 4.149424 0.943311 2.196962 22 17 0 -1.092809 -1.685157 2.210011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504604 0.000000 3 C 2.531224 1.432682 0.000000 4 H 3.482853 2.124533 1.089920 0.000000 5 H 2.783631 2.129427 1.091858 1.801024 0.000000 6 H 2.185868 1.085628 2.136900 2.449247 3.065860 7 C 1.526792 2.572641 3.888391 4.696896 4.253666 8 H 2.173844 2.899489 4.261818 4.943772 4.572285 9 H 2.172740 2.815946 4.158050 4.844142 4.753176 10 H 2.165856 3.497679 4.685496 5.592343 4.907699 11 H 1.098626 2.072321 2.701372 3.720109 2.969178 12 H 1.093201 2.135937 2.799906 3.787847 2.616634 13 H 2.848279 2.123653 1.256695 1.882809 1.873143 14 O 3.769453 3.365945 2.669942 3.145452 3.120834 15 C 5.016549 4.347365 3.362236 3.436808 3.772207 16 H 5.656569 5.130260 4.032563 4.170621 4.175395 17 C 5.996785 5.298779 4.541564 4.481042 5.146783 18 H 5.789997 4.982098 4.432442 4.280127 5.226551 19 H 6.963450 6.159132 5.269135 5.043452 5.814028 20 H 6.273038 5.809952 5.186429 5.304210 5.746763 21 H 5.113112 4.170652 3.006950 2.763555 3.430050 22 Cl 2.968454 2.242221 3.032451 3.179886 3.313766 6 7 8 9 10 6 H 0.000000 7 C 2.732096 0.000000 8 H 3.032595 1.090232 0.000000 9 H 2.556655 1.093420 1.767336 0.000000 10 H 3.754529 1.092167 1.768766 1.764700 0.000000 11 H 2.631897 2.152328 3.068764 2.517525 2.467993 12 H 3.053532 2.174350 2.531806 3.083500 2.518098 13 H 2.573481 4.191915 4.827298 4.296688 4.851108 14 O 3.624426 4.981680 5.797169 4.938893 5.465316 15 C 4.517221 6.261219 7.004675 6.174992 6.815760 16 H 5.451417 6.982562 7.746467 7.002346 7.439075 17 C 5.181247 7.031258 7.816599 6.718941 7.593489 18 H 4.652193 6.668037 7.402392 6.224719 7.314717 19 H 6.044205 8.045202 8.786160 7.745681 8.641987 20 H 5.705229 7.220662 8.104060 6.873334 7.650020 21 H 4.337751 6.405419 7.006481 6.362136 7.088342 22 Cl 2.509892 3.345546 2.847299 3.770859 4.303905 11 12 13 14 15 11 H 0.000000 12 H 1.748800 0.000000 13 H 2.509384 3.285623 0.000000 14 O 3.052713 4.262767 1.415058 0.000000 15 C 4.402078 5.456888 2.283620 1.388908 0.000000 16 H 4.980371 5.936363 3.006872 2.073974 1.108947 17 C 5.335201 6.617126 3.464418 2.445000 1.535277 18 H 5.232868 6.541381 3.477479 2.728464 2.173965 19 H 6.349770 7.533351 4.293708 3.384804 2.188955 20 H 5.465961 6.910051 3.998218 2.732123 2.176497 21 H 4.718872 5.501272 2.271619 2.066836 1.110851 22 Cl 3.969564 3.074190 4.152041 5.512025 6.308912 16 17 18 19 20 16 H 0.000000 17 C 2.148451 0.000000 18 H 3.066747 1.094540 0.000000 19 H 2.471875 1.096587 1.775450 0.000000 20 H 2.513738 1.094372 1.769547 1.774066 0.000000 21 H 1.761697 2.149332 2.505250 2.477636 3.069997 22 Cl 7.058150 7.270247 6.863844 8.005756 7.910978 21 22 21 H 0.000000 22 Cl 5.864301 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392449 1.224566 0.486283 2 6 0 0.931982 -0.077040 -0.111734 3 6 0 -0.070703 -0.839187 0.571151 4 1 0 -0.297990 -1.796142 0.101573 5 1 0 0.104146 -0.955272 1.642648 6 1 0 0.850599 -0.063960 -1.194229 7 6 0 2.379899 2.036215 -0.348739 8 1 0 3.331543 1.514491 -0.452578 9 1 0 1.984137 2.222310 -1.350892 10 1 0 2.569494 3.005061 0.118401 11 1 0 0.470215 1.807073 0.617242 12 1 0 1.780094 1.048633 1.493193 13 1 0 -1.108816 -0.137850 0.472516 14 8 0 -2.322538 0.588481 0.431189 15 6 0 -3.383580 -0.305016 0.361055 16 1 0 -4.001029 -0.283435 1.281953 17 6 0 -4.317810 -0.048887 -0.830031 18 1 0 -3.765200 -0.126135 -1.771664 19 1 0 -5.142532 -0.771162 -0.855629 20 1 0 -4.746890 0.956283 -0.773690 21 1 0 -3.019560 -1.351568 0.282261 22 17 0 2.822275 -1.277652 -0.225207 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4607450 0.5147669 0.4549432 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.3271158565 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.50D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.996911 -0.077299 -0.002377 -0.013724 Ang= -9.01 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9261147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1490 12. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1245 360. Error on total polarization charges = 0.02473 SCF Done: E(RB3LYP) = -772.718060540 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029822 0.000091234 -0.000092611 2 6 0.000195921 -0.000005807 0.000333216 3 6 -0.001185176 -0.000328939 0.000233802 4 1 0.000258109 0.000217462 -0.000353566 5 1 -0.000073885 0.000162631 -0.000243323 6 1 0.000109237 0.000006872 -0.000020755 7 6 0.000050772 -0.000066886 -0.000071671 8 1 -0.000001674 -0.000005405 0.000004532 9 1 -0.000011859 -0.000000899 -0.000022809 10 1 0.000035391 0.000004965 -0.000062160 11 1 -0.000269593 -0.000098810 -0.000122817 12 1 -0.000034821 -0.000103199 0.000095939 13 1 0.001074873 0.000014904 0.000081214 14 8 0.000265712 0.000609139 -0.000280413 15 6 -0.000070018 -0.000073021 0.000395403 16 1 0.000153781 0.000121394 0.000079323 17 6 -0.000555593 -0.000381772 0.000000154 18 1 0.000120982 0.000057067 -0.000069579 19 1 -0.000054023 -0.000058061 -0.000091905 20 1 0.000028401 -0.000111440 0.000024985 21 1 0.000277007 0.000206209 -0.000035014 22 17 -0.000343366 -0.000257640 0.000218056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001185176 RMS 0.000274293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350473 RMS 0.000276671 Search for a saddle point. Step number 27 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 10 12 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03805 0.00027 0.00258 0.00272 0.00390 Eigenvalues --- 0.00426 0.00677 0.01271 0.02678 0.03053 Eigenvalues --- 0.03262 0.03703 0.03847 0.04285 0.04409 Eigenvalues --- 0.04465 0.04487 0.04690 0.05000 0.05115 Eigenvalues --- 0.05583 0.06101 0.07398 0.07509 0.08036 Eigenvalues --- 0.08690 0.10098 0.10298 0.10997 0.11569 Eigenvalues --- 0.11714 0.11963 0.11995 0.12436 0.12480 Eigenvalues --- 0.14251 0.15707 0.15817 0.18355 0.18853 Eigenvalues --- 0.21155 0.23065 0.25305 0.26509 0.27059 Eigenvalues --- 0.27788 0.29905 0.31449 0.31869 0.31907 Eigenvalues --- 0.32258 0.32610 0.32669 0.32874 0.32904 Eigenvalues --- 0.33248 0.33673 0.34164 0.36912 0.39616 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68382 -0.52420 -0.38041 0.12975 -0.11126 D22 A9 A18 D2 D8 1 0.10420 0.07299 0.07030 -0.06861 -0.06841 RFO step: Lambda0=3.829587496D-06 Lambda=-3.30691024D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12260899 RMS(Int)= 0.01796490 Iteration 2 RMS(Cart)= 0.06073883 RMS(Int)= 0.00158019 Iteration 3 RMS(Cart)= 0.00225056 RMS(Int)= 0.00003355 Iteration 4 RMS(Cart)= 0.00000363 RMS(Int)= 0.00003351 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84329 0.00030 0.00000 0.00143 0.00143 2.84472 R2 2.88522 -0.00006 0.00000 -0.00037 -0.00037 2.88485 R3 2.07610 -0.00017 0.00000 -0.00059 -0.00059 2.07552 R4 2.06585 0.00004 0.00000 0.00010 0.00010 2.06595 R5 2.70738 0.00011 0.00000 0.00060 0.00060 2.70798 R6 2.05154 -0.00005 0.00000 -0.00038 -0.00038 2.05116 R7 4.23718 0.00047 0.00000 0.00224 0.00224 4.23942 R8 2.05965 -0.00030 0.00000 -0.00055 -0.00055 2.05910 R9 2.06331 -0.00002 0.00000 0.00002 0.00002 2.06333 R10 2.37481 0.00089 0.00000 -0.00331 -0.00331 2.37149 R11 2.06024 0.00001 0.00000 0.00002 0.00002 2.06026 R12 2.06627 -0.00000 0.00000 -0.00007 -0.00007 2.06619 R13 2.06390 0.00005 0.00000 0.00017 0.00017 2.06406 R14 2.67407 0.00035 0.00000 0.01644 0.01644 2.69051 R15 2.62466 0.00008 0.00000 0.00019 0.00019 2.62484 R16 2.09561 0.00006 0.00000 0.00096 0.00096 2.09657 R17 2.90125 -0.00059 0.00000 -0.00264 -0.00264 2.89862 R18 2.09921 -0.00017 0.00000 -0.00050 -0.00050 2.09870 R19 2.06838 -0.00012 0.00000 -0.00028 -0.00028 2.06810 R20 2.07225 -0.00010 0.00000 -0.00021 -0.00021 2.07204 R21 2.06806 -0.00009 0.00000 -0.00002 -0.00002 2.06804 A1 2.02688 0.00027 0.00000 0.00246 0.00245 2.02934 A2 1.82260 0.00015 0.00000 0.00497 0.00497 1.82757 A3 1.91281 -0.00021 0.00000 -0.00429 -0.00428 1.90853 A4 1.90312 -0.00023 0.00000 -0.00163 -0.00164 1.90147 A5 1.93902 -0.00005 0.00000 -0.00116 -0.00116 1.93786 A6 1.84751 0.00006 0.00000 -0.00016 -0.00016 1.84736 A7 2.07709 0.00000 0.00000 -0.00379 -0.00380 2.07329 A8 1.99197 0.00018 0.00000 0.00481 0.00481 1.99678 A9 1.79807 -0.00020 0.00000 -0.00388 -0.00388 1.79419 A10 2.01442 -0.00013 0.00000 0.00173 0.00172 2.01614 A11 1.90635 0.00014 0.00000 0.00173 0.00172 1.90807 A12 1.58999 -0.00002 0.00000 -0.00108 -0.00107 1.58891 A13 1.99069 0.00001 0.00000 0.00333 0.00336 1.99405 A14 1.99571 -0.00031 0.00000 -0.00383 -0.00397 1.99174 A15 1.81712 0.00135 0.00000 0.01525 0.01521 1.83233 A16 1.94212 0.00017 0.00000 0.00081 0.00089 1.94302 A17 1.85867 -0.00092 0.00000 -0.02248 -0.02244 1.83623 A18 1.84278 -0.00031 0.00000 0.00647 0.00647 1.84925 A19 1.94145 0.00001 0.00000 0.00037 0.00037 1.94183 A20 1.93655 0.00003 0.00000 0.00060 0.00060 1.93714 A21 1.92829 -0.00006 0.00000 -0.00114 -0.00114 1.92715 A22 1.88608 -0.00001 0.00000 0.00041 0.00041 1.88649 A23 1.88990 0.00003 0.00000 -0.00001 -0.00001 1.88990 A24 1.87955 0.00000 0.00000 -0.00024 -0.00024 1.87931 A25 1.90341 -0.00028 0.00000 -0.00241 -0.00241 1.90101 A26 1.95077 0.00031 0.00000 0.00196 0.00196 1.95273 A27 1.97873 -0.00064 0.00000 -0.00144 -0.00144 1.97729 A28 1.93833 0.00043 0.00000 0.00244 0.00244 1.94077 A29 1.87779 0.00009 0.00000 -0.00092 -0.00092 1.87687 A30 1.83350 -0.00006 0.00000 -0.00068 -0.00068 1.83282 A31 1.87711 -0.00010 0.00000 -0.00149 -0.00149 1.87562 A32 1.92670 0.00018 0.00000 0.00183 0.00183 1.92852 A33 1.94537 -0.00012 0.00000 -0.00099 -0.00099 1.94438 A34 1.93037 -0.00011 0.00000 -0.00033 -0.00033 1.93004 A35 1.88930 0.00000 0.00000 0.00007 0.00007 1.88937 A36 1.88290 -0.00001 0.00000 0.00022 0.00022 1.88312 A37 1.88735 0.00005 0.00000 -0.00080 -0.00080 1.88655 A38 3.20662 0.00013 0.00000 0.00919 0.00915 3.21577 A39 3.17980 -0.00100 0.00000 -0.03090 -0.03087 3.14893 D1 -3.05989 -0.00000 0.00000 0.00813 0.00813 -3.05176 D2 -0.58448 0.00004 0.00000 0.01292 0.01292 -0.57156 D3 1.11183 -0.00003 0.00000 0.01122 0.01121 1.12304 D4 -0.96385 -0.00003 0.00000 0.01107 0.01108 -0.95277 D5 1.51157 0.00002 0.00000 0.01586 0.01587 1.52743 D6 -3.07531 -0.00005 0.00000 0.01416 0.01416 -3.06115 D7 1.00870 0.00003 0.00000 0.01150 0.01150 1.02020 D8 -2.79908 0.00007 0.00000 0.01629 0.01629 -2.78278 D9 -1.10277 0.00000 0.00000 0.01460 0.01459 -1.08818 D10 -1.14684 0.00010 0.00000 0.00710 0.00710 -1.13974 D11 0.95343 0.00011 0.00000 0.00828 0.00828 0.96171 D12 3.03679 0.00010 0.00000 0.00763 0.00762 3.04442 D13 3.08429 -0.00010 0.00000 0.00032 0.00032 3.08461 D14 -1.09862 -0.00009 0.00000 0.00149 0.00149 -1.09713 D15 0.98474 -0.00011 0.00000 0.00084 0.00084 0.98558 D16 1.05463 -0.00001 0.00000 0.00216 0.00216 1.05679 D17 -3.12829 0.00001 0.00000 0.00333 0.00333 -3.12495 D18 -1.04492 -0.00001 0.00000 0.00268 0.00268 -1.04224 D19 -3.07703 0.00018 0.00000 0.03295 0.03295 -3.04408 D20 -0.81412 0.00014 0.00000 0.03366 0.03367 -0.78046 D21 1.18770 0.00045 0.00000 0.04892 0.04890 1.23660 D22 0.73896 0.00003 0.00000 0.02701 0.02701 0.76597 D23 3.00186 -0.00002 0.00000 0.02772 0.02773 3.02959 D24 -1.27949 0.00029 0.00000 0.04298 0.04296 -1.23653 D25 -1.02119 0.00003 0.00000 0.02657 0.02657 -0.99462 D26 1.24171 -0.00002 0.00000 0.02728 0.02729 1.26900 D27 -3.03965 0.00029 0.00000 0.04254 0.04253 -2.99712 D28 2.56691 -0.00035 0.00000 -0.29866 -0.29883 2.26808 D29 0.44498 -0.00034 0.00000 -0.29173 -0.29178 0.15320 D30 -1.60300 -0.00003 0.00000 -0.28592 -0.28571 -1.88871 D31 1.97126 0.00036 0.00000 -0.06255 -0.06255 1.90872 D32 -2.18593 0.00023 0.00000 -0.06335 -0.06335 -2.24928 D33 -0.07014 -0.00004 0.00000 -0.06452 -0.06452 -0.13466 D34 1.04064 -0.00000 0.00000 -0.00198 -0.00198 1.03867 D35 3.14094 0.00005 0.00000 -0.00131 -0.00131 3.13963 D36 -1.04192 -0.00004 0.00000 -0.00321 -0.00321 -1.04512 D37 -3.07629 0.00002 0.00000 -0.00112 -0.00112 -3.07741 D38 -0.97599 0.00007 0.00000 -0.00045 -0.00046 -0.97645 D39 1.12433 -0.00002 0.00000 -0.00235 -0.00235 1.12198 D40 -1.10921 -0.00005 0.00000 -0.00305 -0.00305 -1.11226 D41 0.99109 -0.00000 0.00000 -0.00239 -0.00239 0.98871 D42 3.09142 -0.00009 0.00000 -0.00428 -0.00428 3.08713 Item Value Threshold Converged? Maximum Force 0.001350 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.660283 0.001800 NO RMS Displacement 0.177269 0.001200 NO Predicted change in Energy=-2.102802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.297547 -0.060067 -0.142432 2 6 0 0.300532 -0.170831 1.234571 3 6 0 1.661544 -0.600426 1.363367 4 1 0 1.989235 -0.746656 2.392212 5 1 0 1.919762 -1.457913 0.738696 6 1 0 -0.010900 0.608547 1.922854 7 6 0 -1.708378 0.517634 -0.221911 8 1 0 -2.431680 -0.137281 0.264450 9 1 0 -1.758372 1.497032 0.261584 10 1 0 -2.009238 0.646454 -1.263981 11 1 0 0.388692 0.597806 -0.692501 12 1 0 -0.242861 -1.031808 -0.640362 13 1 0 2.346695 0.358779 0.932820 14 8 0 3.209309 1.399417 0.485543 15 6 0 4.175941 1.631315 1.455691 16 1 0 5.178913 1.285564 1.131045 17 6 0 4.300676 3.109335 1.846448 18 1 0 3.349625 3.483900 2.237462 19 1 0 5.069558 3.256769 2.614135 20 1 0 4.568744 3.716107 0.976051 21 1 0 3.960260 1.058590 2.382443 22 17 0 -1.045228 -1.655724 2.242978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505359 0.000000 3 C 2.529320 1.433002 0.000000 4 H 3.482126 2.126834 1.089627 0.000000 5 H 2.765288 2.127058 1.091867 1.801341 0.000000 6 H 2.189662 1.085428 2.138156 2.461181 3.065932 7 C 1.526598 2.575082 3.888386 4.701533 4.241338 8 H 2.173946 2.899525 4.263403 4.944006 4.572092 9 H 2.172970 2.822686 4.160419 4.859864 4.742152 10 H 2.164932 3.499394 4.683195 5.594309 4.886319 11 H 1.098315 2.076580 2.698612 3.726228 2.935725 12 H 1.093254 2.133525 2.797817 3.776251 2.600058 13 H 2.885068 2.135023 1.254941 1.865366 1.876253 14 O 3.849998 3.389352 2.676850 3.119231 3.145053 15 C 5.042505 4.279651 3.363239 3.363555 3.892011 16 H 5.781356 5.092190 3.997851 3.986792 4.278162 17 C 5.928272 5.209130 4.578287 4.528718 5.268360 18 H 5.614754 4.864136 4.505039 4.446596 5.358388 19 H 6.885193 6.032847 5.296879 5.056189 5.972161 20 H 6.260294 5.778646 5.218647 5.345618 5.817553 21 H 5.074969 4.027741 3.012465 2.672817 3.632950 22 Cl 2.965692 2.243404 3.035455 3.171220 3.330639 6 7 8 9 10 6 H 0.000000 7 C 2.736734 0.000000 8 H 3.027662 1.090242 0.000000 9 H 2.569608 1.093383 1.767577 0.000000 10 H 3.761743 1.092255 1.768841 1.764586 0.000000 11 H 2.645728 2.150718 3.067671 2.515705 2.465568 12 H 3.051990 2.173387 2.531757 3.083068 2.515065 13 H 2.569204 4.219272 4.850326 4.312512 4.887008 14 O 3.614013 5.045957 5.850734 4.973686 5.555270 15 C 4.335197 6.219312 6.943172 6.054750 6.828104 16 H 5.293342 7.060806 7.790802 6.994755 7.603560 17 C 4.984924 6.863218 7.639886 6.467100 7.453561 18 H 4.433934 6.358510 7.101353 5.826095 7.002044 19 H 5.770789 7.841329 8.562077 7.433156 8.483094 20 H 5.614847 7.146160 8.022525 6.742934 7.596734 21 H 4.022919 6.261690 6.839072 6.114984 7.007223 22 Cl 2.509827 3.352451 2.853505 3.791354 4.304428 11 12 13 14 15 11 H 0.000000 12 H 1.748491 0.000000 13 H 2.555891 3.333832 0.000000 14 O 3.160103 4.369897 1.423758 0.000000 15 C 4.475055 5.568794 2.288860 1.389006 0.000000 16 H 5.171513 6.156600 2.986583 2.075806 1.109455 17 C 5.296949 6.631517 3.495471 2.442737 1.533882 18 H 5.067677 6.448212 3.531903 2.726532 2.173945 19 H 6.317787 7.563428 4.317308 3.382482 2.186927 20 H 5.475464 6.950326 4.026291 2.730515 2.175019 21 H 4.735368 5.583309 2.279196 2.068410 1.110586 22 Cl 3.968824 3.057239 4.156907 5.524812 6.219730 16 17 18 19 20 16 H 0.000000 17 C 2.146914 0.000000 18 H 3.066452 1.094390 0.000000 19 H 2.469243 1.096476 1.775286 0.000000 20 H 2.510750 1.094360 1.769556 1.773451 0.000000 21 H 1.761428 2.146794 2.505199 2.473097 3.067668 22 Cl 6.973342 7.172288 6.762433 7.852449 7.872633 21 22 21 H 0.000000 22 Cl 5.695776 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411037 1.224434 0.530234 2 6 0 0.907839 -0.070082 -0.050391 3 6 0 -0.042830 -0.838519 0.697424 4 1 0 -0.284031 -1.804828 0.255433 5 1 0 0.197634 -0.935891 1.758023 6 1 0 0.750928 -0.049021 -1.124211 7 6 0 2.326661 2.055747 -0.364782 8 1 0 3.266424 1.538089 -0.558435 9 1 0 1.849916 2.264911 -1.326266 10 1 0 2.554254 3.013748 0.107929 11 1 0 0.503720 1.803678 0.748292 12 1 0 1.880323 1.029133 1.498135 13 1 0 -1.108078 -0.177211 0.644538 14 8 0 -2.366722 0.487952 0.623075 15 6 0 -3.347902 -0.417053 0.238901 16 1 0 -4.019083 -0.681807 1.081701 17 6 0 -4.227346 0.093120 -0.909618 18 1 0 -3.617759 0.307808 -1.792795 19 1 0 -4.988649 -0.644894 -1.188924 20 1 0 -4.738890 1.016668 -0.621509 21 1 0 -2.900696 -1.380225 -0.086225 22 17 0 2.789588 -1.264098 -0.307700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3626391 0.5219947 0.4642748 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.5510125212 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.43D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999715 -0.023815 -0.000121 -0.001345 Ang= -2.73 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9250608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1164 117. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 553. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-14 for 1142 1107. Error on total polarization charges = 0.02475 SCF Done: E(RB3LYP) = -772.718053655 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010971 0.000027432 -0.000022953 2 6 0.000081644 -0.000007545 -0.000080914 3 6 -0.000281201 -0.000007666 -0.000072435 4 1 -0.000057902 0.000040201 -0.000013387 5 1 0.000136868 0.000083314 -0.000022487 6 1 -0.000081823 -0.000060452 0.000030796 7 6 -0.000019465 0.000000236 0.000028652 8 1 -0.000015039 -0.000027772 0.000016078 9 1 -0.000005176 -0.000005643 0.000012417 10 1 -0.000007621 -0.000001135 0.000008415 11 1 0.000007098 -0.000000106 -0.000008703 12 1 -0.000008238 0.000002440 0.000027772 13 1 0.000061858 0.000038882 0.000229516 14 8 0.000241444 0.000035312 -0.000116525 15 6 -0.000087341 -0.000097965 0.000035414 16 1 0.000024405 0.000098543 -0.000002473 17 6 -0.000090644 -0.000024192 -0.000003517 18 1 0.000067943 -0.000053552 -0.000019745 19 1 0.000005113 0.000000063 0.000004554 20 1 -0.000046287 0.000041325 -0.000038668 21 1 0.000055450 -0.000075083 -0.000003420 22 17 0.000007944 -0.000006638 0.000011613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281201 RMS 0.000071395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456249 RMS 0.000081864 Search for a saddle point. Step number 28 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03806 0.00019 0.00105 0.00258 0.00280 Eigenvalues --- 0.00391 0.00673 0.01274 0.02660 0.03045 Eigenvalues --- 0.03263 0.03701 0.03842 0.04285 0.04408 Eigenvalues --- 0.04465 0.04487 0.04671 0.05002 0.05116 Eigenvalues --- 0.05558 0.06098 0.07394 0.07481 0.08002 Eigenvalues --- 0.08678 0.10098 0.10298 0.10959 0.11561 Eigenvalues --- 0.11692 0.11952 0.11993 0.12412 0.12469 Eigenvalues --- 0.14252 0.15707 0.15810 0.18344 0.18823 Eigenvalues --- 0.21153 0.23018 0.25302 0.26509 0.27047 Eigenvalues --- 0.27787 0.29905 0.31449 0.31867 0.31906 Eigenvalues --- 0.32258 0.32610 0.32669 0.32874 0.32904 Eigenvalues --- 0.33247 0.33673 0.34163 0.36907 0.39596 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68385 -0.52407 -0.38058 0.12983 -0.11134 D22 A9 A18 D2 D8 1 0.10397 0.07265 0.07041 -0.06792 -0.06773 RFO step: Lambda0=1.767479288D-09 Lambda=-1.76083289D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11793985 RMS(Int)= 0.03300631 Iteration 2 RMS(Cart)= 0.10587382 RMS(Int)= 0.00494164 Iteration 3 RMS(Cart)= 0.00684013 RMS(Int)= 0.00001389 Iteration 4 RMS(Cart)= 0.00001772 RMS(Int)= 0.00000438 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84472 -0.00004 0.00000 -0.00066 -0.00066 2.84406 R2 2.88485 0.00003 0.00000 0.00025 0.00025 2.88511 R3 2.07552 0.00001 0.00000 0.00014 0.00014 2.07565 R4 2.06595 -0.00001 0.00000 -0.00015 -0.00015 2.06580 R5 2.70798 0.00001 0.00000 -0.00059 -0.00059 2.70739 R6 2.05116 0.00000 0.00000 -0.00008 -0.00008 2.05108 R7 4.23942 0.00000 0.00000 0.00462 0.00462 4.24404 R8 2.05910 -0.00003 0.00000 -0.00009 -0.00009 2.05901 R9 2.06333 -0.00002 0.00000 0.00002 0.00002 2.06335 R10 2.37149 0.00007 0.00000 0.00073 0.00073 2.37223 R11 2.06026 0.00003 0.00000 0.00004 0.00004 2.06030 R12 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 R13 2.06406 -0.00000 0.00000 -0.00006 -0.00006 2.06401 R14 2.69051 0.00009 0.00000 -0.00419 -0.00419 2.68633 R15 2.62484 -0.00009 0.00000 -0.00126 -0.00126 2.62359 R16 2.09657 -0.00001 0.00000 -0.00183 -0.00183 2.09474 R17 2.89862 -0.00007 0.00000 0.00268 0.00268 2.90130 R18 2.09870 0.00003 0.00000 0.00016 0.00016 2.09886 R19 2.06810 -0.00009 0.00000 -0.00062 -0.00062 2.06747 R20 2.07204 0.00001 0.00000 0.00034 0.00034 2.07238 R21 2.06804 0.00005 0.00000 0.00033 0.00033 2.06837 A1 2.02934 -0.00010 0.00000 -0.00110 -0.00110 2.02824 A2 1.82757 0.00004 0.00000 0.00052 0.00052 1.82809 A3 1.90853 0.00002 0.00000 0.00028 0.00028 1.90880 A4 1.90147 0.00004 0.00000 0.00092 0.00092 1.90239 A5 1.93786 0.00002 0.00000 -0.00006 -0.00006 1.93780 A6 1.84736 -0.00001 0.00000 -0.00046 -0.00046 1.84689 A7 2.07329 0.00016 0.00000 0.00310 0.00309 2.07639 A8 1.99678 -0.00009 0.00000 -0.00023 -0.00023 1.99655 A9 1.79419 -0.00003 0.00000 -0.00095 -0.00095 1.79324 A10 2.01614 -0.00001 0.00000 0.00031 0.00030 2.01645 A11 1.90807 -0.00008 0.00000 -0.00158 -0.00158 1.90648 A12 1.58891 -0.00001 0.00000 -0.00286 -0.00286 1.58605 A13 1.99405 -0.00016 0.00000 -0.00206 -0.00208 1.99197 A14 1.99174 0.00005 0.00000 0.00252 0.00253 1.99427 A15 1.83233 0.00046 0.00000 0.00263 0.00263 1.83496 A16 1.94302 0.00005 0.00000 -0.00164 -0.00163 1.94138 A17 1.83623 -0.00012 0.00000 0.00218 0.00219 1.83842 A18 1.84925 -0.00027 0.00000 -0.00349 -0.00349 1.84576 A19 1.94183 -0.00001 0.00000 -0.00039 -0.00039 1.94144 A20 1.93714 0.00000 0.00000 0.00002 0.00002 1.93716 A21 1.92715 0.00001 0.00000 0.00039 0.00039 1.92754 A22 1.88649 0.00000 0.00000 -0.00009 -0.00009 1.88641 A23 1.88990 -0.00000 0.00000 -0.00002 -0.00002 1.88988 A24 1.87931 -0.00000 0.00000 0.00009 0.00009 1.87941 A25 1.90101 0.00009 0.00000 0.01123 0.01123 1.91224 A26 1.95273 0.00008 0.00000 -0.00468 -0.00469 1.94804 A27 1.97729 -0.00022 0.00000 0.00362 0.00362 1.98092 A28 1.94077 0.00009 0.00000 -0.00125 -0.00126 1.93951 A29 1.87687 0.00001 0.00000 0.00157 0.00158 1.87845 A30 1.83282 -0.00002 0.00000 -0.00053 -0.00053 1.83229 A31 1.87562 0.00007 0.00000 0.00123 0.00123 1.87685 A32 1.92852 -0.00004 0.00000 -0.00205 -0.00205 1.92647 A33 1.94438 0.00001 0.00000 0.00247 0.00247 1.94685 A34 1.93004 0.00001 0.00000 -0.00088 -0.00088 1.92916 A35 1.88937 0.00001 0.00000 0.00073 0.00073 1.89010 A36 1.88312 -0.00000 0.00000 -0.00122 -0.00123 1.88190 A37 1.88655 0.00001 0.00000 0.00093 0.00093 1.88748 A38 3.21577 -0.00002 0.00000 0.00245 0.00244 3.21822 A39 3.14893 0.00027 0.00000 0.01758 0.01757 3.16650 D1 -3.05176 -0.00007 0.00000 -0.00241 -0.00241 -3.05417 D2 -0.57156 0.00002 0.00000 0.00230 0.00230 -0.56926 D3 1.12304 -0.00003 0.00000 -0.00147 -0.00147 1.12158 D4 -0.95277 -0.00004 0.00000 -0.00153 -0.00153 -0.95430 D5 1.52743 0.00004 0.00000 0.00318 0.00318 1.53062 D6 -3.06115 -0.00001 0.00000 -0.00059 -0.00059 -3.06174 D7 1.02020 -0.00003 0.00000 -0.00168 -0.00168 1.01851 D8 -2.78278 0.00005 0.00000 0.00303 0.00303 -2.77976 D9 -1.08818 0.00000 0.00000 -0.00074 -0.00074 -1.08892 D10 -1.13974 0.00002 0.00000 -0.00007 -0.00007 -1.13981 D11 0.96171 0.00001 0.00000 -0.00043 -0.00043 0.96127 D12 3.04442 0.00002 0.00000 -0.00005 -0.00005 3.04437 D13 3.08461 0.00000 0.00000 -0.00070 -0.00070 3.08390 D14 -1.09713 -0.00000 0.00000 -0.00107 -0.00107 -1.09820 D15 0.98558 0.00001 0.00000 -0.00068 -0.00068 0.98490 D16 1.05679 -0.00002 0.00000 -0.00065 -0.00065 1.05613 D17 -3.12495 -0.00003 0.00000 -0.00102 -0.00102 -3.12597 D18 -1.04224 -0.00002 0.00000 -0.00063 -0.00063 -1.04288 D19 -3.04408 0.00005 0.00000 0.00586 0.00586 -3.03822 D20 -0.78046 0.00001 0.00000 0.00392 0.00392 -0.77654 D21 1.23660 -0.00000 0.00000 0.00264 0.00264 1.23925 D22 0.76597 -0.00001 0.00000 0.00128 0.00128 0.76725 D23 3.02959 -0.00004 0.00000 -0.00066 -0.00067 3.02893 D24 -1.23653 -0.00006 0.00000 -0.00195 -0.00194 -1.23848 D25 -0.99462 0.00005 0.00000 0.00544 0.00543 -0.98918 D26 1.26900 0.00001 0.00000 0.00349 0.00349 1.27250 D27 -2.99712 -0.00000 0.00000 0.00221 0.00221 -2.99491 D28 2.26808 0.00003 0.00000 0.08139 0.08141 2.34949 D29 0.15320 -0.00000 0.00000 0.07735 0.07733 0.23052 D30 -1.88871 0.00012 0.00000 0.08121 0.08121 -1.80750 D31 1.90872 0.00019 0.00000 0.37765 0.37766 2.28638 D32 -2.24928 0.00010 0.00000 0.37886 0.37886 -1.87042 D33 -0.13466 0.00011 0.00000 0.38213 0.38212 0.24746 D34 1.03867 0.00003 0.00000 0.00567 0.00567 1.04433 D35 3.13963 0.00002 0.00000 0.00684 0.00684 -3.13671 D36 -1.04512 0.00005 0.00000 0.00907 0.00907 -1.03606 D37 -3.07741 -0.00001 0.00000 0.00327 0.00327 -3.07415 D38 -0.97645 -0.00001 0.00000 0.00444 0.00444 -0.97200 D39 1.12198 0.00001 0.00000 0.00667 0.00667 1.12865 D40 -1.11226 0.00001 0.00000 0.00398 0.00398 -1.10828 D41 0.98871 -0.00000 0.00000 0.00516 0.00516 0.99386 D42 3.08713 0.00003 0.00000 0.00739 0.00738 3.09452 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000082 0.000300 YES Maximum Displacement 0.806081 0.001800 NO RMS Displacement 0.218107 0.001200 NO Predicted change in Energy=-1.278773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.283413 -0.085418 -0.134224 2 6 0 0.299503 -0.065337 1.253169 3 6 0 1.651208 -0.500053 1.444248 4 1 0 1.959754 -0.549949 2.488036 5 1 0 1.906591 -1.418616 0.912061 6 1 0 -0.009132 0.782234 1.856848 7 6 0 -1.685026 0.500735 -0.285270 8 1 0 -2.421741 -0.092598 0.256835 9 1 0 -1.725011 1.524028 0.097832 10 1 0 -1.975264 0.528989 -1.337847 11 1 0 0.417813 0.503728 -0.740564 12 1 0 -0.238840 -1.102888 -0.531460 13 1 0 2.360494 0.399620 0.931068 14 8 0 3.254642 1.358720 0.382063 15 6 0 4.281321 1.606425 1.283210 16 1 0 5.275271 1.547783 0.796004 17 6 0 4.178623 2.977478 1.966453 18 1 0 3.238921 3.057340 2.521024 19 1 0 5.006569 3.141574 2.666618 20 1 0 4.197601 3.779719 1.222107 21 1 0 4.307292 0.835443 2.082269 22 17 0 -1.081891 -1.422415 2.390682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505010 0.000000 3 C 2.531058 1.432689 0.000000 4 H 3.481929 2.125130 1.089579 0.000000 5 H 2.769160 2.128486 1.091879 1.800307 0.000000 6 H 2.189159 1.085385 2.138043 2.459597 3.066979 7 C 1.526732 2.574022 3.888865 4.698892 4.244671 8 H 2.173804 2.898032 4.262028 4.938109 4.574068 9 H 2.173102 2.821267 4.160361 4.857155 4.744540 10 H 2.165310 3.498736 4.685113 5.593376 4.891222 11 H 1.098389 2.076729 2.702266 3.729835 2.939904 12 H 1.093174 2.133361 2.799842 3.775833 2.605056 13 H 2.891427 2.137199 1.255329 1.867196 1.874132 14 O 3.856154 3.394056 2.674748 3.123280 3.132369 15 C 5.070330 4.318630 3.373526 3.389872 3.863673 16 H 5.867847 5.250659 4.212800 4.272716 4.490099 17 C 5.805509 4.981472 4.330559 4.199782 5.059595 18 H 5.416097 4.471996 4.041699 3.827518 4.939438 19 H 6.800154 5.868440 5.100400 4.789814 5.786507 20 H 6.071112 5.475453 4.984968 5.035530 5.689247 21 H 5.180289 4.190606 3.040625 2.755883 3.494786 22 Cl 2.966526 2.245850 3.035839 3.165798 3.334270 6 7 8 9 10 6 H 0.000000 7 C 2.734325 0.000000 8 H 3.024244 1.090261 0.000000 9 H 2.566835 1.093387 1.767539 0.000000 10 H 3.759772 1.092225 1.768820 1.764626 0.000000 11 H 2.646960 2.151565 3.068138 2.517065 2.466617 12 H 3.051306 2.173401 2.531235 3.083083 2.515641 13 H 2.572662 4.225629 4.854548 4.318557 4.895254 14 O 3.627610 5.057845 5.860318 4.990498 5.567626 15 C 4.406398 6.267375 6.990791 6.122740 6.868454 16 H 5.443929 7.121180 7.888316 7.035052 7.626370 17 C 4.729524 6.751807 7.477497 6.360594 7.401609 18 H 4.020832 6.217457 6.862343 5.732672 6.962124 19 H 5.601738 7.775932 8.452615 7.384395 8.462111 20 H 5.204269 6.901393 7.729313 6.436573 7.431344 21 H 4.322633 6.451755 7.033729 6.387552 7.159722 22 Cl 2.509236 3.350074 2.849019 3.788442 4.302095 11 12 13 14 15 11 H 0.000000 12 H 1.748179 0.000000 13 H 2.564996 3.339619 0.000000 14 O 3.168423 4.370178 1.421542 0.000000 15 C 4.498700 5.573622 2.295639 1.388342 0.000000 16 H 5.200576 6.260482 3.135673 2.071239 1.108488 17 C 5.252721 6.511753 3.320085 2.446305 1.535302 18 H 5.011741 6.222538 3.219173 2.731431 2.173462 19 H 6.294744 7.467093 4.187142 3.386296 2.190087 20 H 5.373174 6.826189 3.858074 2.730582 2.175763 21 H 4.817309 5.590709 2.303308 2.067025 1.110668 22 Cl 3.970370 3.058062 4.159362 5.529447 6.258147 16 17 18 19 20 16 H 0.000000 17 C 2.148631 0.000000 18 H 3.066134 1.094059 0.000000 19 H 2.472158 1.096655 1.775632 0.000000 20 H 2.514851 1.094533 1.768639 1.774336 0.000000 21 H 1.760366 2.149019 2.504146 2.479655 3.069311 22 Cl 7.195733 6.871101 6.225320 7.614163 7.503386 21 22 21 H 0.000000 22 Cl 5.851182 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.427967 1.246515 0.473214 2 6 0 0.877937 -0.055045 -0.044917 3 6 0 -0.102618 -0.752550 0.732641 4 1 0 -0.371210 -1.731425 0.336604 5 1 0 0.125779 -0.806493 1.799001 6 1 0 0.728823 -0.082533 -1.119659 7 6 0 2.378717 1.995031 -0.457758 8 1 0 3.298248 1.431906 -0.619078 9 1 0 1.914287 2.172694 -1.431532 10 1 0 2.641834 2.966493 -0.033510 11 1 0 0.542921 1.870399 0.657388 12 1 0 1.885876 1.082451 1.452210 13 1 0 -1.145821 -0.060177 0.642102 14 8 0 -2.378912 0.646088 0.603899 15 6 0 -3.417139 -0.243878 0.364023 16 1 0 -4.250292 -0.102255 1.081339 17 6 0 -3.999907 -0.137220 -1.052367 18 1 0 -3.225933 -0.338617 -1.798938 19 1 0 -4.819481 -0.849640 -1.205363 20 1 0 -4.386127 0.870729 -1.233682 21 1 0 -3.086499 -1.293862 0.511649 22 17 0 2.717009 -1.330323 -0.232867 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2904608 0.5358629 0.4767529 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.6802562514 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.50D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998818 0.047766 0.006109 0.006678 Ang= 5.57 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9398700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1115 98. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 563. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-14 for 1428 1399. Error on total polarization charges = 0.02474 SCF Done: E(RB3LYP) = -772.718081567 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051826 0.000001074 -0.000047832 2 6 0.000264709 -0.000118008 -0.000072856 3 6 -0.000190783 -0.000451528 -0.000092905 4 1 0.000190813 0.000215119 0.000040011 5 1 -0.000210053 -0.000062952 -0.000017177 6 1 0.000020831 0.000026572 0.000021746 7 6 0.000041297 0.000001703 -0.000025325 8 1 0.000036991 0.000011274 -0.000031940 9 1 0.000000807 0.000001051 0.000001294 10 1 0.000009527 0.000005331 -0.000010571 11 1 -0.000116261 0.000020419 0.000003561 12 1 -0.000013720 -0.000039462 0.000006722 13 1 0.000358896 0.000451902 0.000305500 14 8 -0.000239796 0.000403284 -0.000940089 15 6 0.000055307 -0.000202092 0.000605140 16 1 -0.000265971 -0.000131266 -0.000174919 17 6 0.000096303 -0.000124180 -0.000025448 18 1 -0.000063009 0.000133195 0.000214803 19 1 -0.000082847 -0.000064201 -0.000000978 20 1 0.000098953 -0.000072859 -0.000098325 21 1 0.000178052 0.000193342 0.000216699 22 17 -0.000221871 -0.000197716 0.000122892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000940089 RMS 0.000209821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862880 RMS 0.000170615 Search for a saddle point. Step number 29 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 11 12 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03801 -0.00064 0.00093 0.00258 0.00277 Eigenvalues --- 0.00381 0.00673 0.01276 0.02660 0.03045 Eigenvalues --- 0.03264 0.03701 0.03839 0.04284 0.04409 Eigenvalues --- 0.04465 0.04487 0.04673 0.05004 0.05118 Eigenvalues --- 0.05525 0.06098 0.07392 0.07471 0.07988 Eigenvalues --- 0.08674 0.10098 0.10297 0.10959 0.11556 Eigenvalues --- 0.11681 0.11952 0.11993 0.12409 0.12469 Eigenvalues --- 0.14252 0.15706 0.15818 0.18333 0.18819 Eigenvalues --- 0.21153 0.23006 0.25301 0.26509 0.27048 Eigenvalues --- 0.27788 0.29905 0.31446 0.31867 0.31906 Eigenvalues --- 0.32258 0.32610 0.32669 0.32873 0.32903 Eigenvalues --- 0.33247 0.33673 0.34163 0.36899 0.39602 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68446 -0.52348 -0.38054 0.12977 -0.11148 D22 A9 A18 D26 D2 1 0.10356 0.07250 0.07058 -0.06768 -0.06645 RFO step: Lambda0=2.821714333D-06 Lambda=-7.00246230D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13694980 RMS(Int)= 0.04172563 Iteration 2 RMS(Cart)= 0.12410921 RMS(Int)= 0.00931169 Iteration 3 RMS(Cart)= 0.02769400 RMS(Int)= 0.00029141 Iteration 4 RMS(Cart)= 0.00056408 RMS(Int)= 0.00000391 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84406 0.00010 0.00000 -0.00001 -0.00001 2.84404 R2 2.88511 -0.00006 0.00000 -0.00043 -0.00043 2.88468 R3 2.07565 -0.00007 0.00000 0.00015 0.00015 2.07581 R4 2.06580 0.00003 0.00000 0.00018 0.00018 2.06598 R5 2.70739 -0.00014 0.00000 0.00031 0.00031 2.70770 R6 2.05108 0.00003 0.00000 -0.00018 -0.00018 2.05090 R7 4.24404 0.00032 0.00000 0.00493 0.00493 4.24897 R8 2.05901 0.00009 0.00000 0.00024 0.00024 2.05925 R9 2.06335 0.00001 0.00000 0.00015 0.00015 2.06350 R10 2.37223 0.00045 0.00000 -0.00270 -0.00270 2.36952 R11 2.06030 -0.00005 0.00000 -0.00006 -0.00006 2.06023 R12 2.06620 0.00000 0.00000 -0.00004 -0.00004 2.06616 R13 2.06401 0.00001 0.00000 0.00004 0.00004 2.06404 R14 2.68633 0.00003 0.00000 0.01056 0.01056 2.69688 R15 2.62359 0.00044 0.00000 0.00109 0.00109 2.62468 R16 2.09474 -0.00015 0.00000 0.00031 0.00031 2.09505 R17 2.90130 -0.00009 0.00000 -0.00072 -0.00072 2.90058 R18 2.09886 0.00003 0.00000 0.00021 0.00021 2.09907 R19 2.06747 0.00017 0.00000 0.00065 0.00065 2.06812 R20 2.07238 -0.00007 0.00000 -0.00023 -0.00023 2.07215 R21 2.06837 0.00002 0.00000 -0.00032 -0.00032 2.06805 A1 2.02824 0.00013 0.00000 0.00149 0.00149 2.02973 A2 1.82809 0.00002 0.00000 -0.00027 -0.00027 1.82782 A3 1.90880 -0.00006 0.00000 -0.00049 -0.00049 1.90831 A4 1.90239 -0.00012 0.00000 0.00014 0.00014 1.90253 A5 1.93780 -0.00002 0.00000 -0.00007 -0.00007 1.93773 A6 1.84689 0.00004 0.00000 -0.00104 -0.00104 1.84586 A7 2.07639 -0.00018 0.00000 -0.00343 -0.00343 2.07295 A8 1.99655 0.00010 0.00000 0.00215 0.00215 1.99869 A9 1.79324 -0.00001 0.00000 0.00085 0.00085 1.79409 A10 2.01645 0.00004 0.00000 0.00219 0.00219 2.01864 A11 1.90648 0.00013 0.00000 -0.00041 -0.00042 1.90607 A12 1.58605 -0.00002 0.00000 -0.00120 -0.00120 1.58485 A13 1.99197 0.00019 0.00000 0.00245 0.00245 1.99442 A14 1.99427 -0.00032 0.00000 -0.00423 -0.00424 1.99003 A15 1.83496 0.00010 0.00000 0.00028 0.00028 1.83524 A16 1.94138 0.00011 0.00000 0.00024 0.00025 1.94164 A17 1.83842 -0.00024 0.00000 -0.00506 -0.00505 1.83337 A18 1.84576 0.00016 0.00000 0.00663 0.00663 1.85240 A19 1.94144 -0.00000 0.00000 0.00018 0.00018 1.94162 A20 1.93716 0.00000 0.00000 0.00031 0.00031 1.93747 A21 1.92754 -0.00002 0.00000 -0.00040 -0.00040 1.92714 A22 1.88641 0.00001 0.00000 0.00005 0.00005 1.88646 A23 1.88988 0.00001 0.00000 -0.00008 -0.00008 1.88980 A24 1.87941 0.00000 0.00000 -0.00006 -0.00006 1.87934 A25 1.91224 -0.00086 0.00000 -0.01476 -0.01476 1.89748 A26 1.94804 -0.00040 0.00000 -0.00106 -0.00106 1.94698 A27 1.98092 0.00037 0.00000 0.00260 0.00260 1.98352 A28 1.93951 0.00019 0.00000 0.00064 0.00065 1.94016 A29 1.87845 0.00005 0.00000 0.00001 0.00001 1.87846 A30 1.83229 0.00004 0.00000 -0.00009 -0.00009 1.83220 A31 1.87685 -0.00028 0.00000 -0.00238 -0.00238 1.87447 A32 1.92647 0.00030 0.00000 0.00241 0.00241 1.92888 A33 1.94685 -0.00008 0.00000 -0.00212 -0.00212 1.94473 A34 1.92916 -0.00022 0.00000 0.00079 0.00078 1.92994 A35 1.89010 -0.00012 0.00000 -0.00147 -0.00147 1.88863 A36 1.88190 0.00003 0.00000 0.00104 0.00103 1.88293 A37 1.88748 0.00009 0.00000 -0.00064 -0.00064 1.88684 A38 3.21822 0.00032 0.00000 0.00515 0.00515 3.22336 A39 3.16650 0.00037 0.00000 -0.00836 -0.00835 3.15814 D1 -3.05417 0.00008 0.00000 0.00144 0.00144 -3.05274 D2 -0.56926 0.00002 0.00000 0.00369 0.00369 -0.56556 D3 1.12158 0.00002 0.00000 0.00334 0.00334 1.12492 D4 -0.95430 0.00002 0.00000 0.00230 0.00230 -0.95200 D5 1.53062 -0.00004 0.00000 0.00456 0.00456 1.53518 D6 -3.06174 -0.00004 0.00000 0.00421 0.00421 -3.05753 D7 1.01851 0.00005 0.00000 0.00077 0.00077 1.01928 D8 -2.77976 -0.00001 0.00000 0.00302 0.00302 -2.77673 D9 -1.08892 -0.00001 0.00000 0.00267 0.00267 -1.08625 D10 -1.13981 -0.00001 0.00000 0.00052 0.00052 -1.13929 D11 0.96127 0.00000 0.00000 0.00092 0.00092 0.96219 D12 3.04437 -0.00000 0.00000 0.00077 0.00077 3.04514 D13 3.08390 -0.00003 0.00000 -0.00020 -0.00020 3.08370 D14 -1.09820 -0.00002 0.00000 0.00019 0.00019 -1.09801 D15 0.98490 -0.00002 0.00000 0.00005 0.00005 0.98494 D16 1.05613 0.00001 0.00000 0.00101 0.00101 1.05714 D17 -3.12597 0.00002 0.00000 0.00141 0.00141 -3.12456 D18 -1.04288 0.00001 0.00000 0.00126 0.00126 -1.04161 D19 -3.03822 -0.00007 0.00000 0.00272 0.00272 -3.03549 D20 -0.77654 -0.00003 0.00000 0.00138 0.00138 -0.77515 D21 1.23925 0.00006 0.00000 0.00741 0.00741 1.24665 D22 0.76725 -0.00003 0.00000 0.00049 0.00049 0.76774 D23 3.02893 0.00000 0.00000 -0.00085 -0.00085 3.02808 D24 -1.23848 0.00010 0.00000 0.00518 0.00518 -1.23330 D25 -0.98918 -0.00010 0.00000 0.00119 0.00119 -0.98800 D26 1.27250 -0.00006 0.00000 -0.00016 -0.00015 1.27234 D27 -2.99491 0.00003 0.00000 0.00587 0.00587 -2.98904 D28 2.34949 0.00027 0.00000 0.43607 0.43606 2.78555 D29 0.23052 0.00004 0.00000 0.43753 0.43752 0.66804 D30 -1.80750 0.00004 0.00000 0.43732 0.43735 -1.37015 D31 2.28638 -0.00028 0.00000 -0.11966 -0.11966 2.16672 D32 -1.87042 -0.00024 0.00000 -0.11853 -0.11853 -1.98895 D33 0.24746 -0.00020 0.00000 -0.11929 -0.11928 0.12818 D34 1.04433 0.00019 0.00000 -0.00276 -0.00276 1.04157 D35 -3.13671 0.00018 0.00000 -0.00439 -0.00440 -3.14111 D36 -1.03606 0.00009 0.00000 -0.00609 -0.00609 -1.04215 D37 -3.07415 -0.00003 0.00000 -0.00236 -0.00236 -3.07650 D38 -0.97200 -0.00004 0.00000 -0.00399 -0.00399 -0.97599 D39 1.12865 -0.00013 0.00000 -0.00568 -0.00568 1.12297 D40 -1.10828 -0.00010 0.00000 -0.00359 -0.00358 -1.11186 D41 0.99386 -0.00010 0.00000 -0.00521 -0.00521 0.98865 D42 3.09452 -0.00019 0.00000 -0.00691 -0.00691 3.08761 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.908650 0.001800 NO RMS Displacement 0.273419 0.001200 NO Predicted change in Energy=-3.975184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311721 -0.134414 -0.153249 2 6 0 0.178687 -0.013593 1.264473 3 6 0 1.555456 -0.295115 1.544337 4 1 0 1.807808 -0.287080 2.604392 5 1 0 1.933729 -1.194647 1.054310 6 1 0 -0.255513 0.809716 1.822581 7 6 0 -1.754619 0.293526 -0.408457 8 1 0 -2.457778 -0.359394 0.109093 9 1 0 -1.926378 1.317321 -0.065250 10 1 0 -1.978718 0.259892 -1.476936 11 1 0 0.360755 0.508656 -0.737092 12 1 0 -0.135125 -1.151957 -0.511939 13 1 0 2.193215 0.664998 1.050670 14 8 0 3.016245 1.713133 0.540050 15 6 0 4.238193 1.681784 1.199563 16 1 0 5.083358 1.595424 0.487279 17 6 0 4.495151 2.913553 2.078599 18 1 0 3.719758 3.006086 2.845360 19 1 0 5.467962 2.851377 2.580755 20 1 0 4.481623 3.826366 1.475090 21 1 0 4.319300 0.785912 1.851225 22 17 0 -1.116102 -1.485001 2.366308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505003 0.000000 3 C 2.528632 1.432855 0.000000 4 H 3.481422 2.127020 1.089708 0.000000 5 H 2.761222 2.125848 1.091959 1.800636 0.000000 6 H 2.190535 1.085289 2.139552 2.464038 3.066022 7 C 1.526505 2.575012 3.887995 4.701622 4.237719 8 H 2.173706 2.899211 4.262641 4.942364 4.569072 9 H 2.173107 2.823259 4.160996 4.862637 4.739602 10 H 2.164832 3.499216 4.682575 5.594121 4.881612 11 H 1.098470 2.076573 2.697829 3.727288 2.929951 12 H 1.093270 2.133071 2.796519 3.772866 2.595211 13 H 2.891917 2.136474 1.253898 1.862538 1.877665 14 O 3.869037 3.399722 2.678722 3.118122 3.145073 15 C 5.082361 4.399785 3.350235 3.428811 3.688564 16 H 5.701710 5.220035 4.139758 4.330730 4.245725 17 C 6.113696 5.278528 4.384381 4.212165 4.948470 18 H 5.925135 4.914962 4.156295 3.815569 4.903460 19 H 7.056519 6.157685 5.126623 4.821535 5.584903 20 H 6.427706 5.771040 5.055082 5.034387 5.646184 21 H 5.129451 4.257718 2.983560 2.833049 3.201348 22 Cl 2.969728 2.248457 3.037876 3.168745 3.332734 6 7 8 9 10 6 H 0.000000 7 C 2.737024 0.000000 8 H 3.025364 1.090228 0.000000 9 H 2.571645 1.093365 1.767528 0.000000 10 H 3.762785 1.092244 1.768757 1.764582 0.000000 11 H 2.649972 2.151532 3.068170 2.517198 2.466249 12 H 3.051662 2.173222 2.531512 3.083092 2.514632 13 H 2.571587 4.225214 4.854655 4.317620 4.894683 14 O 3.628422 5.067158 5.869073 4.995255 5.579408 15 C 4.619746 6.358206 7.084600 6.303532 6.916314 16 H 5.559129 7.018206 7.799556 7.036976 7.450819 17 C 5.201970 7.218699 7.933118 6.955579 7.848230 18 H 4.655416 6.922002 7.548216 6.572856 7.661361 19 H 6.123836 8.224576 8.901433 8.001933 8.867563 20 H 5.626845 7.410763 8.218383 7.051980 7.947967 21 H 4.574964 6.499315 7.090524 6.554675 7.142715 22 Cl 2.510374 3.357109 2.856939 3.797634 4.308048 11 12 13 14 15 11 H 0.000000 12 H 1.747635 0.000000 13 H 2.564848 3.341293 0.000000 14 O 3.183313 4.387089 1.427129 0.000000 15 C 4.490143 5.485001 2.288659 1.388920 0.000000 16 H 4.998312 5.981564 3.088046 2.071134 1.108652 17 C 5.550214 6.684214 3.378099 2.448531 1.534922 18 H 5.509449 6.589454 3.321437 2.735163 2.175132 19 H 6.525336 7.548908 4.224379 3.386885 2.188143 20 H 5.734326 7.074344 3.925709 2.736309 2.175869 21 H 4.737756 5.402016 2.275026 2.068060 1.110779 22 Cl 3.973269 3.059010 4.159925 5.535302 6.329163 16 17 18 19 20 16 H 0.000000 17 C 2.148430 0.000000 18 H 3.067559 1.094404 0.000000 19 H 2.471432 1.096534 1.774871 0.000000 20 H 2.512958 1.094364 1.769446 1.773687 0.000000 21 H 1.760524 2.146970 2.505380 2.473415 3.067929 22 Cl 7.173080 7.135561 6.617016 7.886701 7.767845 21 22 21 H 0.000000 22 Cl 5.913201 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488732 1.244197 0.428620 2 6 0 0.937332 -0.041720 -0.125826 3 6 0 -0.135292 -0.688836 0.569725 4 1 0 -0.407711 -1.663489 0.165619 5 1 0 -0.000332 -0.733016 1.652411 6 1 0 0.885299 -0.079366 -1.209213 7 6 0 2.545895 1.947623 -0.418619 8 1 0 3.454244 1.349409 -0.493707 9 1 0 2.177044 2.133224 -1.431017 10 1 0 2.806685 2.912654 0.021496 11 1 0 0.614971 1.902255 0.529307 12 1 0 1.851020 1.073913 1.445965 13 1 0 -1.138605 0.037054 0.372975 14 8 0 -2.345531 0.779101 0.201538 15 6 0 -3.423749 -0.058558 0.456237 16 1 0 -4.083845 0.355558 1.244838 17 6 0 -4.292405 -0.336650 -0.778303 18 1 0 -3.698558 -0.809799 -1.566463 19 1 0 -5.131466 -0.999899 -0.536510 20 1 0 -4.700774 0.596121 -1.179308 21 1 0 -3.084712 -1.039643 0.851655 22 17 0 2.735171 -1.392007 -0.133609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4243388 0.5150041 0.4512799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.5642104376 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999248 0.037847 -0.003667 0.007575 Ang= 4.44 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9398700. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 576. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1428 40. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 5.16D-14 for 1458 1395. Error on total polarization charges = 0.02484 SCF Done: E(RB3LYP) = -772.718164876 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044025 -0.000008200 0.000001496 2 6 0.000095710 -0.000038688 -0.000147423 3 6 0.000147577 -0.000161981 -0.000051100 4 1 -0.000144555 0.000080778 0.000062431 5 1 0.000095774 0.000023386 0.000078401 6 1 -0.000033087 0.000005232 0.000006206 7 6 -0.000010881 0.000028622 0.000011811 8 1 0.000002717 -0.000003625 0.000025737 9 1 0.000002526 -0.000001063 0.000015414 10 1 -0.000006612 0.000003548 0.000012495 11 1 -0.000051307 0.000048552 0.000024811 12 1 -0.000009735 0.000003601 0.000024055 13 1 -0.000146085 0.000156187 -0.000000870 14 8 0.000130575 -0.000012731 0.000087717 15 6 0.000043851 -0.000285926 0.000069406 16 1 0.000078346 0.000045936 0.000152906 17 6 -0.000231544 0.000122090 -0.000136374 18 1 0.000029067 0.000007839 -0.000061175 19 1 0.000010075 -0.000028116 -0.000012667 20 1 -0.000100548 0.000004243 -0.000082835 21 1 0.000043692 -0.000017174 -0.000022118 22 17 0.000010419 0.000027491 -0.000058327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285926 RMS 0.000082518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804041 RMS 0.000166336 Search for a saddle point. Step number 30 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 11 12 14 15 16 23 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03801 0.00055 0.00093 0.00254 0.00274 Eigenvalues --- 0.00357 0.00686 0.01274 0.02652 0.03045 Eigenvalues --- 0.03255 0.03701 0.03840 0.04283 0.04409 Eigenvalues --- 0.04466 0.04487 0.04651 0.04988 0.05108 Eigenvalues --- 0.05464 0.06092 0.07369 0.07428 0.07974 Eigenvalues --- 0.08678 0.10098 0.10280 0.10963 0.11551 Eigenvalues --- 0.11615 0.11926 0.11990 0.12408 0.12468 Eigenvalues --- 0.14247 0.15706 0.15816 0.18307 0.18826 Eigenvalues --- 0.21153 0.23011 0.25301 0.26509 0.27049 Eigenvalues --- 0.27787 0.29905 0.31445 0.31867 0.31906 Eigenvalues --- 0.32258 0.32610 0.32669 0.32873 0.32903 Eigenvalues --- 0.33247 0.33673 0.34163 0.36896 0.39598 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68538 0.52266 0.38083 -0.12967 0.11172 D22 A9 A18 D26 D2 1 -0.10296 -0.07242 -0.07028 0.06802 0.06719 RFO step: Lambda0=1.821586833D-07 Lambda=-2.05642100D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14395636 RMS(Int)= 0.01428928 Iteration 2 RMS(Cart)= 0.04472143 RMS(Int)= 0.00076537 Iteration 3 RMS(Cart)= 0.00116481 RMS(Int)= 0.00000125 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84404 -0.00015 0.00000 -0.00009 -0.00009 2.84395 R2 2.88468 0.00004 0.00000 0.00031 0.00031 2.88499 R3 2.07581 -0.00001 0.00000 -0.00012 -0.00012 2.07569 R4 2.06598 -0.00002 0.00000 -0.00010 -0.00010 2.06588 R5 2.70770 0.00002 0.00000 0.00018 0.00018 2.70788 R6 2.05090 0.00002 0.00000 0.00023 0.00023 2.05113 R7 4.24897 -0.00005 0.00000 -0.00370 -0.00370 4.24526 R8 2.05925 0.00002 0.00000 -0.00005 -0.00005 2.05920 R9 2.06350 -0.00001 0.00000 -0.00024 -0.00024 2.06327 R10 2.36952 -0.00009 0.00000 -0.00068 -0.00068 2.36885 R11 2.06023 0.00002 0.00000 -0.00002 -0.00002 2.06021 R12 2.06616 0.00002 0.00000 0.00004 0.00004 2.06620 R13 2.06404 -0.00002 0.00000 -0.00005 -0.00005 2.06399 R14 2.69688 -0.00013 0.00000 -0.00042 -0.00042 2.69646 R15 2.62468 -0.00013 0.00000 -0.00037 -0.00037 2.62430 R16 2.09505 -0.00004 0.00000 0.00058 0.00058 2.09563 R17 2.90058 -0.00015 0.00000 -0.00084 -0.00084 2.89974 R18 2.09907 0.00000 0.00000 -0.00014 -0.00014 2.09893 R19 2.06812 -0.00006 0.00000 -0.00015 -0.00015 2.06798 R20 2.07215 0.00001 0.00000 0.00003 0.00003 2.07218 R21 2.06805 0.00004 0.00000 0.00004 0.00004 2.06809 A1 2.02973 -0.00038 0.00000 -0.00148 -0.00148 2.02824 A2 1.82782 0.00011 0.00000 0.00034 0.00034 1.82816 A3 1.90831 0.00014 0.00000 0.00080 0.00080 1.90911 A4 1.90253 0.00006 0.00000 -0.00110 -0.00110 1.90143 A5 1.93773 0.00012 0.00000 0.00032 0.00032 1.93805 A6 1.84586 -0.00003 0.00000 0.00136 0.00136 1.84721 A7 2.07295 0.00064 0.00000 0.00319 0.00319 2.07614 A8 1.99869 -0.00034 0.00000 -0.00219 -0.00219 1.99650 A9 1.79409 -0.00018 0.00000 -0.00022 -0.00022 1.79386 A10 2.01864 -0.00023 0.00000 -0.00223 -0.00223 2.01641 A11 1.90607 -0.00014 0.00000 -0.00010 -0.00010 1.90597 A12 1.58485 0.00010 0.00000 0.00168 0.00168 1.58652 A13 1.99442 -0.00035 0.00000 -0.00231 -0.00231 1.99211 A14 1.99003 0.00036 0.00000 0.00272 0.00272 1.99275 A15 1.83524 -0.00013 0.00000 -0.00033 -0.00033 1.83491 A16 1.94164 0.00001 0.00000 0.00081 0.00081 1.94245 A17 1.83337 0.00019 0.00000 0.00180 0.00180 1.83517 A18 1.85240 -0.00010 0.00000 -0.00295 -0.00295 1.84945 A19 1.94162 -0.00002 0.00000 -0.00029 -0.00029 1.94133 A20 1.93747 -0.00002 0.00000 -0.00039 -0.00039 1.93708 A21 1.92714 0.00006 0.00000 0.00034 0.00034 1.92748 A22 1.88646 -0.00001 0.00000 -0.00002 -0.00002 1.88643 A23 1.88980 0.00000 0.00000 0.00027 0.00027 1.89007 A24 1.87934 -0.00001 0.00000 0.00010 0.00010 1.87944 A25 1.89748 0.00027 0.00000 0.00359 0.00359 1.90107 A26 1.94698 0.00036 0.00000 0.00265 0.00264 1.94963 A27 1.98352 -0.00080 0.00000 -0.00471 -0.00471 1.97881 A28 1.94016 0.00026 0.00000 0.00142 0.00142 1.94157 A29 1.87846 0.00003 0.00000 -0.00114 -0.00114 1.87732 A30 1.83220 -0.00009 0.00000 0.00024 0.00024 1.83243 A31 1.87447 0.00030 0.00000 0.00184 0.00184 1.87631 A32 1.92888 0.00001 0.00000 -0.00037 -0.00037 1.92851 A33 1.94473 -0.00003 0.00000 0.00056 0.00056 1.94529 A34 1.92994 -0.00010 0.00000 -0.00131 -0.00131 1.92863 A35 1.88863 0.00003 0.00000 0.00074 0.00074 1.88937 A36 1.88293 0.00002 0.00000 0.00012 0.00012 1.88305 A37 1.88684 0.00009 0.00000 0.00030 0.00030 1.88714 A38 3.22336 -0.00008 0.00000 -0.00091 -0.00091 3.22246 A39 3.15814 0.00041 0.00000 0.00516 0.00516 3.16331 D1 -3.05274 0.00003 0.00000 -0.00249 -0.00249 -3.05522 D2 -0.56556 0.00003 0.00000 -0.00524 -0.00524 -0.57081 D3 1.12492 -0.00004 0.00000 -0.00407 -0.00407 1.12085 D4 -0.95200 -0.00004 0.00000 -0.00451 -0.00451 -0.95651 D5 1.53518 -0.00003 0.00000 -0.00727 -0.00727 1.52791 D6 -3.05753 -0.00011 0.00000 -0.00609 -0.00609 -3.06362 D7 1.01928 0.00005 0.00000 -0.00244 -0.00244 1.01684 D8 -2.77673 0.00005 0.00000 -0.00520 -0.00520 -2.78193 D9 -1.08625 -0.00002 0.00000 -0.00402 -0.00402 -1.09027 D10 -1.13929 0.00000 0.00000 -0.00127 -0.00127 -1.14056 D11 0.96219 -0.00004 0.00000 -0.00176 -0.00176 0.96044 D12 3.04514 -0.00002 0.00000 -0.00165 -0.00165 3.04349 D13 3.08370 0.00006 0.00000 0.00007 0.00007 3.08377 D14 -1.09801 0.00002 0.00000 -0.00041 -0.00041 -1.09842 D15 0.98494 0.00004 0.00000 -0.00031 -0.00031 0.98463 D16 1.05714 -0.00001 0.00000 -0.00111 -0.00111 1.05604 D17 -3.12456 -0.00005 0.00000 -0.00159 -0.00159 -3.12615 D18 -1.04161 -0.00004 0.00000 -0.00149 -0.00149 -1.04310 D19 -3.03549 -0.00013 0.00000 -0.00588 -0.00588 -3.04137 D20 -0.77515 -0.00010 0.00000 -0.00431 -0.00431 -0.77946 D21 1.24665 -0.00011 0.00000 -0.00668 -0.00668 1.23997 D22 0.76774 -0.00010 0.00000 -0.00314 -0.00314 0.76460 D23 3.02808 -0.00007 0.00000 -0.00157 -0.00157 3.02652 D24 -1.23330 -0.00008 0.00000 -0.00394 -0.00394 -1.23724 D25 -0.98800 -0.00004 0.00000 -0.00410 -0.00410 -0.99210 D26 1.27234 -0.00001 0.00000 -0.00253 -0.00253 1.26982 D27 -2.98904 -0.00002 0.00000 -0.00490 -0.00490 -2.99394 D28 2.78555 -0.00037 0.00000 -0.25701 -0.25701 2.52854 D29 0.66804 -0.00013 0.00000 -0.25637 -0.25637 0.41167 D30 -1.37015 -0.00017 0.00000 -0.25675 -0.25675 -1.62690 D31 2.16672 0.00015 0.00000 -0.08473 -0.08472 2.08200 D32 -1.98895 -0.00014 0.00000 -0.08768 -0.08768 -2.07663 D33 0.12818 -0.00013 0.00000 -0.08761 -0.08761 0.04057 D34 1.04157 0.00003 0.00000 0.00063 0.00063 1.04220 D35 -3.14111 0.00004 0.00000 0.00169 0.00169 -3.13942 D36 -1.04215 0.00006 0.00000 0.00156 0.00156 -1.04059 D37 -3.07650 -0.00004 0.00000 -0.00001 -0.00000 -3.07651 D38 -0.97599 -0.00002 0.00000 0.00105 0.00106 -0.97494 D39 1.12297 -0.00000 0.00000 0.00092 0.00093 1.12389 D40 -1.11186 0.00001 0.00000 0.00060 0.00060 -1.11126 D41 0.98865 0.00003 0.00000 0.00166 0.00166 0.99031 D42 3.08761 0.00005 0.00000 0.00153 0.00153 3.08914 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.535558 0.001800 NO RMS Displacement 0.184192 0.001200 NO Predicted change in Energy=-1.254283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310452 -0.098403 -0.155132 2 6 0 0.237820 -0.081038 1.246290 3 6 0 1.607702 -0.443228 1.459795 4 1 0 1.895403 -0.499510 2.509301 5 1 0 1.925218 -1.333540 0.913327 6 1 0 -0.132581 0.732126 1.862477 7 6 0 -1.739921 0.409590 -0.326263 8 1 0 -2.453141 -0.239732 0.181936 9 1 0 -1.848578 1.418157 0.081758 10 1 0 -2.006354 0.449411 -1.384738 11 1 0 0.368400 0.546886 -0.728942 12 1 0 -0.196920 -1.100625 -0.576772 13 1 0 2.274876 0.507268 0.987783 14 8 0 3.131650 1.533938 0.489841 15 6 0 4.241010 1.636207 1.318944 16 1 0 5.183024 1.431730 0.770684 17 6 0 4.380694 3.012944 1.982042 18 1 0 3.500172 3.235263 2.592619 19 1 0 5.266426 3.059606 2.626810 20 1 0 4.470239 3.796518 1.223310 21 1 0 4.209421 0.876910 2.128966 22 17 0 -1.088825 -1.543936 2.317125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504955 0.000000 3 C 2.531049 1.432949 0.000000 4 H 3.482225 2.125534 1.089680 0.000000 5 H 2.768644 2.127660 1.091833 1.801008 0.000000 6 H 2.189101 1.085412 2.138269 2.459274 3.066333 7 C 1.526670 2.573927 3.888943 4.699199 4.243622 8 H 2.173638 2.898155 4.262016 4.939022 4.571802 9 H 2.172993 2.820776 4.160482 4.856727 4.743930 10 H 2.165205 3.498572 4.685037 5.593541 4.890529 11 H 1.098406 2.076748 2.703103 3.730000 2.942232 12 H 1.093215 2.133568 2.799363 3.776639 2.603480 13 H 2.890851 2.136007 1.253539 1.863497 1.875202 14 O 3.863755 3.399208 2.678137 3.121128 3.139626 15 C 5.088966 4.356573 3.358303 3.388231 3.787719 16 H 5.777259 5.193236 4.095518 4.190576 4.275554 17 C 6.021200 5.222782 4.461765 4.334975 5.105236 18 H 5.760583 4.842870 4.289059 4.065803 5.116098 19 H 6.986687 6.087393 5.197888 4.903562 5.779225 20 H 6.318665 5.740151 5.121083 5.171017 5.735043 21 H 5.157285 4.179759 2.993242 2.719167 3.403153 22 Cl 2.967741 2.246497 3.036088 3.167550 3.331572 6 7 8 9 10 6 H 0.000000 7 C 2.734622 0.000000 8 H 3.025512 1.090215 0.000000 9 H 2.566368 1.093387 1.767520 0.000000 10 H 3.759702 1.092219 1.768900 1.764645 0.000000 11 H 2.645893 2.150818 3.067500 2.516214 2.465568 12 H 3.051729 2.173559 2.531266 3.083163 2.515844 13 H 2.571284 4.225501 4.854024 4.318967 4.895011 14 O 3.630735 5.065806 5.867760 4.998260 5.575781 15 C 4.499009 6.323198 7.044401 6.217817 6.909988 16 H 5.471482 7.083447 7.839095 7.065283 7.569540 17 C 5.058268 7.040430 7.779562 6.705091 7.661677 18 H 4.471654 6.630450 7.302664 6.181862 7.341809 19 H 5.928798 8.051840 8.743841 7.732718 8.706260 20 H 5.566416 7.241447 8.081396 6.847422 7.742822 21 H 4.352580 6.453000 7.030472 6.417426 7.152952 22 Cl 2.510292 3.350775 2.849796 3.787887 4.303381 11 12 13 14 15 11 H 0.000000 12 H 1.748438 0.000000 13 H 2.565807 3.338103 0.000000 14 O 3.177304 4.376981 1.426905 0.000000 15 C 4.514151 5.547901 2.291255 1.388722 0.000000 16 H 5.119807 6.096905 3.059262 2.073030 1.108959 17 C 5.434094 6.665097 3.420735 2.444224 1.534476 18 H 5.297936 6.520233 3.393936 2.729833 2.174412 19 H 6.447131 7.577507 4.260306 3.384016 2.188163 20 H 5.585381 7.000334 3.961597 2.729297 2.174543 21 H 4.798958 5.536018 2.276268 2.068817 1.110705 22 Cl 3.971595 3.060500 4.158014 5.533958 6.286240 16 17 18 19 20 16 H 0.000000 17 C 2.147407 0.000000 18 H 3.066621 1.094326 0.000000 19 H 2.470251 1.096551 1.775297 0.000000 20 H 2.511006 1.094386 1.769476 1.773912 0.000000 21 H 1.760869 2.147920 2.505960 2.475737 3.067955 22 Cl 7.112113 7.126926 6.631405 7.853517 7.785890 21 22 21 H 0.000000 22 Cl 5.828148 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461232 1.241246 0.467481 2 6 0 0.920025 -0.050000 -0.084488 3 6 0 -0.097044 -0.745106 0.647453 4 1 0 -0.361388 -1.716393 0.230168 5 1 0 0.091567 -0.812711 1.720745 6 1 0 0.812718 -0.065789 -1.164467 7 6 0 2.455915 1.988460 -0.417391 8 1 0 3.375937 1.417886 -0.546130 9 1 0 2.033132 2.178696 -1.407623 10 1 0 2.710346 2.953764 0.025772 11 1 0 0.575691 1.872807 0.620586 12 1 0 1.877194 1.064293 1.462862 13 1 0 -1.128033 -0.043176 0.522090 14 8 0 -2.360196 0.671618 0.438995 15 6 0 -3.406835 -0.239625 0.386738 16 1 0 -4.100043 -0.117592 1.243687 17 6 0 -4.238057 -0.139044 -0.899173 18 1 0 -3.609570 -0.319119 -1.776742 19 1 0 -5.055652 -0.869736 -0.906483 20 1 0 -4.673581 0.860182 -0.996885 21 1 0 -3.035709 -1.283649 0.463838 22 17 0 2.752796 -1.342823 -0.212182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3858368 0.5181001 0.4582116 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.0047627580 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999351 -0.035684 -0.000497 -0.004926 Ang= -4.13 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1503 841. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 1353. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1665 396. Error on total polarization charges = 0.02471 SCF Done: E(RB3LYP) = -772.718153081 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010401 0.000012453 0.000019282 2 6 -0.000059180 -0.000006760 0.000065019 3 6 0.000009911 0.000101896 -0.000029253 4 1 0.000032067 -0.000007513 0.000004000 5 1 -0.000015066 -0.000016144 0.000003651 6 1 0.000018320 0.000003530 -0.000003605 7 6 0.000003647 -0.000011139 -0.000003027 8 1 0.000007842 0.000012646 -0.000011565 9 1 -0.000001471 -0.000005606 -0.000001788 10 1 0.000003065 -0.000002716 -0.000003096 11 1 0.000037612 -0.000069650 -0.000004556 12 1 0.000010107 -0.000002179 -0.000011396 13 1 0.000030730 -0.000058387 -0.000048271 14 8 0.000044675 -0.000183503 -0.000075386 15 6 -0.000059016 0.000117729 0.000042579 16 1 0.000041656 0.000005508 0.000069976 17 6 -0.000071218 0.000074237 -0.000008227 18 1 0.000057457 0.000014141 -0.000026721 19 1 0.000002661 0.000014101 0.000014241 20 1 -0.000039970 0.000018441 0.000019350 21 1 -0.000013799 0.000013410 -0.000004611 22 17 -0.000029630 -0.000024495 -0.000006595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183503 RMS 0.000043021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260480 RMS 0.000054480 Search for a saddle point. Step number 31 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 10 11 12 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03794 0.00010 0.00102 0.00250 0.00279 Eigenvalues --- 0.00343 0.00736 0.01278 0.02631 0.03046 Eigenvalues --- 0.03266 0.03703 0.03840 0.04285 0.04410 Eigenvalues --- 0.04467 0.04487 0.04648 0.04994 0.05114 Eigenvalues --- 0.05453 0.06095 0.07374 0.07429 0.07986 Eigenvalues --- 0.08683 0.10096 0.10281 0.10977 0.11542 Eigenvalues --- 0.11611 0.11931 0.11991 0.12406 0.12469 Eigenvalues --- 0.14247 0.15706 0.15823 0.18277 0.18820 Eigenvalues --- 0.21146 0.23009 0.25296 0.26509 0.27061 Eigenvalues --- 0.27789 0.29906 0.31445 0.31869 0.31907 Eigenvalues --- 0.32258 0.32611 0.32669 0.32872 0.32904 Eigenvalues --- 0.33247 0.33673 0.34163 0.36888 0.39605 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68534 0.52238 0.38104 -0.12981 0.11349 D22 A9 A18 D26 D8 1 -0.10163 -0.07221 -0.07037 0.06936 0.06692 RFO step: Lambda0=2.010503743D-10 Lambda=-2.96278664D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13058528 RMS(Int)= 0.05118409 Iteration 2 RMS(Cart)= 0.12861217 RMS(Int)= 0.01756451 Iteration 3 RMS(Cart)= 0.06411539 RMS(Int)= 0.00137693 Iteration 4 RMS(Cart)= 0.00205160 RMS(Int)= 0.00000248 Iteration 5 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000212 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84395 -0.00003 0.00000 0.00099 0.00099 2.84494 R2 2.88499 0.00002 0.00000 0.00013 0.00013 2.88512 R3 2.07569 -0.00001 0.00000 -0.00050 -0.00050 2.07518 R4 2.06588 -0.00000 0.00000 -0.00007 -0.00007 2.06581 R5 2.70788 0.00004 0.00000 0.00046 0.00046 2.70834 R6 2.05113 -0.00001 0.00000 0.00013 0.00013 2.05126 R7 4.24526 0.00003 0.00000 -0.00320 -0.00320 4.24206 R8 2.05920 0.00000 0.00000 0.00007 0.00007 2.05927 R9 2.06327 0.00001 0.00000 -0.00007 -0.00007 2.06320 R10 2.36885 -0.00001 0.00000 0.00115 0.00115 2.37000 R11 2.06021 -0.00002 0.00000 -0.00008 -0.00008 2.06013 R12 2.06620 0.00001 0.00000 0.00008 0.00008 2.06628 R13 2.06399 -0.00001 0.00000 0.00001 0.00001 2.06400 R14 2.69646 -0.00000 0.00000 -0.00268 -0.00268 2.69378 R15 2.62430 0.00004 0.00000 0.00020 0.00020 2.62450 R16 2.09563 0.00001 0.00000 0.00041 0.00041 2.09604 R17 2.89974 0.00007 0.00000 0.00019 0.00019 2.89992 R18 2.09893 -0.00001 0.00000 -0.00025 -0.00025 2.09868 R19 2.06798 -0.00007 0.00000 -0.00034 -0.00034 2.06763 R20 2.07218 0.00002 0.00000 0.00006 0.00006 2.07224 R21 2.06809 -0.00001 0.00000 0.00004 0.00004 2.06814 A1 2.02824 -0.00010 0.00000 -0.00124 -0.00124 2.02700 A2 1.82816 0.00001 0.00000 0.00207 0.00207 1.83023 A3 1.90911 0.00005 0.00000 -0.00011 -0.00011 1.90900 A4 1.90143 0.00004 0.00000 -0.00084 -0.00084 1.90060 A5 1.93805 0.00004 0.00000 0.00005 0.00005 1.93810 A6 1.84721 -0.00003 0.00000 0.00031 0.00031 1.84752 A7 2.07614 0.00010 0.00000 0.00104 0.00104 2.07718 A8 1.99650 -0.00004 0.00000 -0.00046 -0.00046 1.99604 A9 1.79386 -0.00005 0.00000 -0.00303 -0.00304 1.79083 A10 2.01641 -0.00008 0.00000 -0.00272 -0.00272 2.01369 A11 1.90597 0.00003 0.00000 0.00365 0.00366 1.90963 A12 1.58652 0.00002 0.00000 0.00251 0.00252 1.58904 A13 1.99211 -0.00006 0.00000 0.00007 0.00006 1.99218 A14 1.99275 0.00011 0.00000 0.00115 0.00115 1.99390 A15 1.83491 -0.00008 0.00000 0.00085 0.00085 1.83575 A16 1.94245 -0.00003 0.00000 0.00042 0.00043 1.94287 A17 1.83517 0.00004 0.00000 -0.00476 -0.00476 1.83041 A18 1.84945 0.00001 0.00000 0.00188 0.00188 1.85133 A19 1.94133 0.00002 0.00000 0.00031 0.00031 1.94165 A20 1.93708 -0.00001 0.00000 -0.00035 -0.00035 1.93674 A21 1.92748 0.00002 0.00000 0.00031 0.00031 1.92779 A22 1.88643 -0.00001 0.00000 0.00000 0.00000 1.88644 A23 1.89007 -0.00001 0.00000 -0.00004 -0.00004 1.89003 A24 1.87944 -0.00001 0.00000 -0.00025 -0.00025 1.87919 A25 1.90107 0.00016 0.00000 0.00872 0.00872 1.90978 A26 1.94963 0.00006 0.00000 0.00094 0.00094 1.95056 A27 1.97881 -0.00005 0.00000 -0.00045 -0.00045 1.97836 A28 1.94157 0.00000 0.00000 0.00029 0.00029 1.94186 A29 1.87732 -0.00002 0.00000 -0.00057 -0.00057 1.87675 A30 1.83243 -0.00001 0.00000 0.00016 0.00016 1.83259 A31 1.87631 0.00002 0.00000 -0.00038 -0.00038 1.87593 A32 1.92851 0.00002 0.00000 0.00012 0.00012 1.92863 A33 1.94529 -0.00001 0.00000 -0.00069 -0.00069 1.94460 A34 1.92863 0.00004 0.00000 0.00084 0.00084 1.92947 A35 1.88937 -0.00002 0.00000 0.00003 0.00003 1.88940 A36 1.88305 -0.00003 0.00000 -0.00004 -0.00004 1.88300 A37 1.88714 -0.00000 0.00000 -0.00026 -0.00026 1.88688 A38 3.22246 -0.00016 0.00000 -0.00196 -0.00196 3.22050 A39 3.16331 -0.00010 0.00000 -0.00791 -0.00791 3.15540 D1 -3.05522 0.00007 0.00000 0.01222 0.01222 -3.04301 D2 -0.57081 0.00002 0.00000 0.00800 0.00800 -0.56280 D3 1.12085 0.00001 0.00000 0.00925 0.00926 1.13011 D4 -0.95651 0.00006 0.00000 0.01192 0.01192 -0.94458 D5 1.52791 0.00001 0.00000 0.00771 0.00771 1.53562 D6 -3.06362 0.00000 0.00000 0.00896 0.00896 -3.05466 D7 1.01684 0.00005 0.00000 0.01325 0.01325 1.03009 D8 -2.78193 0.00000 0.00000 0.00904 0.00904 -2.77289 D9 -1.09027 -0.00001 0.00000 0.01029 0.01029 -1.07998 D10 -1.14056 -0.00001 0.00000 -0.00516 -0.00516 -1.14572 D11 0.96044 -0.00002 0.00000 -0.00518 -0.00518 0.95525 D12 3.04349 -0.00002 0.00000 -0.00552 -0.00552 3.03797 D13 3.08377 0.00002 0.00000 -0.00641 -0.00641 3.07736 D14 -1.09842 0.00000 0.00000 -0.00643 -0.00643 -1.10484 D15 0.98463 0.00000 0.00000 -0.00676 -0.00676 0.97787 D16 1.05604 0.00001 0.00000 -0.00631 -0.00631 1.04973 D17 -3.12615 -0.00000 0.00000 -0.00633 -0.00633 -3.13248 D18 -1.04310 -0.00000 0.00000 -0.00666 -0.00666 -1.04977 D19 -3.04137 -0.00005 0.00000 0.00407 0.00407 -3.03730 D20 -0.77946 -0.00004 0.00000 0.00584 0.00584 -0.77361 D21 1.23997 -0.00002 0.00000 0.00925 0.00925 1.24922 D22 0.76460 -0.00002 0.00000 0.00749 0.00749 0.77209 D23 3.02652 -0.00000 0.00000 0.00926 0.00926 3.03578 D24 -1.23724 0.00002 0.00000 0.01267 0.01267 -1.22457 D25 -0.99210 -0.00003 0.00000 0.00368 0.00368 -0.98841 D26 1.26982 -0.00002 0.00000 0.00546 0.00546 1.27528 D27 -2.99394 0.00000 0.00000 0.00886 0.00887 -2.98507 D28 2.52854 -0.00026 0.00000 -0.49246 -0.49246 2.03608 D29 0.41167 -0.00015 0.00000 -0.48865 -0.48867 -0.07699 D30 -1.62690 -0.00018 0.00000 -0.48876 -0.48875 -2.11565 D31 2.08200 0.00003 0.00000 -0.04037 -0.04037 2.04163 D32 -2.07663 0.00002 0.00000 -0.04074 -0.04074 -2.11738 D33 0.04057 0.00000 0.00000 -0.04135 -0.04135 -0.00078 D34 1.04220 -0.00000 0.00000 0.00014 0.00014 1.04233 D35 -3.13942 -0.00002 0.00000 -0.00020 -0.00020 -3.13962 D36 -1.04059 -0.00000 0.00000 -0.00042 -0.00042 -1.04101 D37 -3.07651 0.00003 0.00000 0.00061 0.00061 -3.07589 D38 -0.97494 0.00002 0.00000 0.00028 0.00028 -0.97466 D39 1.12389 0.00003 0.00000 0.00006 0.00006 1.12395 D40 -1.11126 0.00001 0.00000 0.00034 0.00034 -1.11091 D41 0.99031 0.00000 0.00000 0.00001 0.00001 0.99032 D42 3.08914 0.00002 0.00000 -0.00021 -0.00021 3.08893 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 1.022187 0.001800 NO RMS Displacement 0.317713 0.001200 NO Predicted change in Energy=-2.558821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264089 -0.034228 -0.129505 2 6 0 0.365605 -0.183080 1.229833 3 6 0 1.701131 -0.694296 1.325049 4 1 0 2.041015 -0.865753 2.346109 5 1 0 1.895349 -1.561728 0.691125 6 1 0 0.121560 0.613177 1.926027 7 6 0 -1.633731 0.639321 -0.166194 8 1 0 -2.385683 0.033349 0.339615 9 1 0 -1.601898 1.617485 0.321423 10 1 0 -1.955586 0.793775 -1.198425 11 1 0 0.446902 0.574118 -0.704236 12 1 0 -0.292278 -1.008351 -0.624817 13 1 0 2.436211 0.224503 0.891049 14 8 0 3.361088 1.207742 0.432944 15 6 0 4.180965 1.596035 1.484545 16 1 0 5.243794 1.343789 1.292084 17 6 0 4.110195 3.098592 1.788240 18 1 0 3.088614 3.388613 2.051701 19 1 0 4.769980 3.370328 2.620911 20 1 0 4.409976 3.682122 0.912251 21 1 0 3.921570 1.054271 2.418664 22 17 0 -1.045407 -1.583245 2.272770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505480 0.000000 3 C 2.532489 1.433191 0.000000 4 H 3.483332 2.125821 1.089717 0.000000 5 H 2.769451 2.128613 1.091796 1.801270 0.000000 6 H 2.189308 1.085481 2.136751 2.459271 3.066190 7 C 1.526740 2.573437 3.888912 4.699008 4.246648 8 H 2.173891 2.899813 4.266450 4.942678 4.582038 9 H 2.172838 2.817500 4.154707 4.851458 4.740760 10 H 2.165489 3.498372 4.685493 5.593798 4.893720 11 H 1.098139 2.078600 2.701844 3.730822 2.933747 12 H 1.093180 2.133918 2.806115 3.780343 2.612210 13 H 2.898291 2.137360 1.254149 1.860656 1.876998 14 O 3.873079 3.397401 2.677509 3.114831 3.144043 15 C 5.002141 4.217476 3.379443 3.373734 3.978068 16 H 5.852915 5.111940 4.087216 4.031233 4.473842 17 C 5.711976 5.010304 4.517094 4.506524 5.275205 18 H 5.264420 4.565877 4.373017 4.391329 5.270761 19 H 6.670655 5.827549 5.255308 5.046499 6.026006 20 H 6.061633 5.603355 5.163456 5.324575 5.819812 21 H 5.019734 3.948322 3.030483 2.688539 3.732748 22 Cl 2.963247 2.244802 3.038400 3.169570 3.339178 6 7 8 9 10 6 H 0.000000 7 C 2.731138 0.000000 8 H 3.023107 1.090173 0.000000 9 H 2.560018 1.093429 1.767523 0.000000 10 H 3.756241 1.092221 1.768841 1.764519 0.000000 11 H 2.650596 2.150064 3.066854 2.517572 2.462604 12 H 3.050806 2.173627 2.529350 3.083097 2.518586 13 H 2.565123 4.225431 4.857086 4.309431 4.896718 14 O 3.616261 5.062636 5.866284 4.981120 5.576715 15 C 4.199962 6.119716 6.846439 5.898713 6.745310 16 H 5.212768 7.065634 7.799575 6.919580 7.637814 17 C 4.701647 6.546794 7.327392 6.080562 7.143252 18 H 4.064757 5.897305 6.645071 5.303929 6.537618 19 H 5.449087 7.498924 8.218471 6.997209 8.152250 20 H 5.369979 6.851866 7.734497 6.383920 7.301909 21 H 3.857114 6.141257 6.719090 5.935009 6.905950 22 Cl 2.511237 3.351786 2.854261 3.789737 4.304398 11 12 13 14 15 11 H 0.000000 12 H 1.748400 0.000000 13 H 2.573813 3.355954 0.000000 14 O 3.191729 4.401932 1.425488 0.000000 15 C 4.447281 5.589467 2.297282 1.388825 0.000000 16 H 5.252414 6.313094 3.048959 2.073936 1.109177 17 C 5.099522 6.486262 3.444933 2.444035 1.534574 18 H 4.742912 6.158528 3.432832 2.729619 2.174450 19 H 6.128980 7.438685 4.281952 3.383631 2.187780 20 H 5.289487 6.817207 3.981373 2.729920 2.175253 21 H 4.696421 5.592289 2.286572 2.069004 1.110573 22 Cl 3.967841 3.048559 4.159179 5.530982 6.167989 16 17 18 19 20 16 H 0.000000 17 C 2.147219 0.000000 18 H 3.066451 1.094144 0.000000 19 H 2.469239 1.096585 1.775197 0.000000 20 H 2.511439 1.094410 1.769319 1.773792 0.000000 21 H 1.761045 2.147618 2.505520 2.474839 3.068131 22 Cl 7.005949 6.981017 6.469805 7.647079 7.703006 21 22 21 H 0.000000 22 Cl 5.625712 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.366232 1.208526 0.587881 2 6 0 0.871391 -0.082471 -0.007879 3 6 0 -0.025780 -0.900586 0.753572 4 1 0 -0.252481 -1.861698 0.292752 5 1 0 0.256097 -1.019543 1.801625 6 1 0 0.667217 -0.034926 -1.072925 7 6 0 2.209885 2.092073 -0.327831 8 1 0 3.154870 1.610719 -0.580373 9 1 0 1.679832 2.308911 -1.259287 10 1 0 2.429808 3.045212 0.158078 11 1 0 0.456745 1.755252 0.870428 12 1 0 1.891250 0.998510 1.523452 13 1 0 -1.115302 -0.279435 0.755380 14 8 0 -2.400715 0.334743 0.805500 15 6 0 -3.324637 -0.474102 0.156674 16 1 0 -4.111381 -0.836974 0.849228 17 6 0 -4.026941 0.224062 -1.015611 18 1 0 -3.296224 0.543906 -1.764545 19 1 0 -4.749653 -0.441224 -1.503033 20 1 0 -4.563073 1.112628 -0.668124 21 1 0 -2.845552 -1.393626 -0.241227 22 17 0 2.775451 -1.211216 -0.381545 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2708039 0.5376989 0.4818709 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.8932288168 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.44D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.996953 -0.076940 0.001602 -0.012736 Ang= -8.95 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9430587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1656. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1405 814. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1273 582. Error on total polarization charges = 0.02485 SCF Done: E(RB3LYP) = -772.718046665 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032017 0.000115868 -0.000026479 2 6 -0.000053595 0.000165011 -0.000035035 3 6 -0.000301809 0.000074070 0.000180378 4 1 -0.000066600 -0.000052490 -0.000033020 5 1 0.000084918 0.000098583 -0.000117265 6 1 -0.000221343 -0.000172792 0.000057613 7 6 -0.000015501 -0.000024582 0.000003871 8 1 -0.000012853 -0.000008310 0.000012970 9 1 -0.000012859 -0.000014664 -0.000027821 10 1 0.000001419 -0.000044552 -0.000015817 11 1 0.000252499 -0.000014819 0.000160670 12 1 0.000027418 -0.000001724 0.000033052 13 1 0.000113545 -0.000076487 0.000128628 14 8 0.000259446 0.000080580 -0.000424370 15 6 -0.000193222 -0.000083020 -0.000198376 16 1 -0.000044399 -0.000005304 0.000008195 17 6 0.000190547 -0.000106349 0.000180961 18 1 -0.000113374 0.000024914 0.000035022 19 1 -0.000023340 0.000028246 -0.000011901 20 1 -0.000002125 0.000023268 -0.000044940 21 1 -0.000115676 -0.000078930 0.000056972 22 17 0.000214886 0.000073482 0.000076692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000424370 RMS 0.000119802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001153259 RMS 0.000179461 Search for a saddle point. Step number 32 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03795 0.00040 0.00085 0.00251 0.00277 Eigenvalues --- 0.00345 0.00738 0.01278 0.02632 0.03046 Eigenvalues --- 0.03266 0.03703 0.03841 0.04285 0.04410 Eigenvalues --- 0.04467 0.04487 0.04649 0.04996 0.05115 Eigenvalues --- 0.05448 0.06095 0.07366 0.07423 0.07980 Eigenvalues --- 0.08685 0.10097 0.10279 0.10979 0.11536 Eigenvalues --- 0.11609 0.11930 0.11991 0.12407 0.12469 Eigenvalues --- 0.14247 0.15706 0.15823 0.18280 0.18819 Eigenvalues --- 0.21145 0.23011 0.25299 0.26509 0.27062 Eigenvalues --- 0.27788 0.29906 0.31445 0.31869 0.31907 Eigenvalues --- 0.32258 0.32610 0.32669 0.32872 0.32904 Eigenvalues --- 0.33247 0.33673 0.34163 0.36888 0.39602 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68546 0.52228 0.38102 -0.12978 0.11324 D22 A9 A18 D26 D8 1 -0.10182 -0.07237 -0.06998 0.06919 0.06706 RFO step: Lambda0=6.893620449D-07 Lambda=-6.16159503D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04127893 RMS(Int)= 0.00059500 Iteration 2 RMS(Cart)= 0.00099803 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84494 -0.00025 0.00000 -0.00121 -0.00121 2.84373 R2 2.88512 -0.00001 0.00000 -0.00041 -0.00041 2.88471 R3 2.07518 0.00007 0.00000 0.00062 0.00062 2.07580 R4 2.06581 -0.00001 0.00000 0.00012 0.00012 2.06593 R5 2.70834 -0.00020 0.00000 -0.00127 -0.00127 2.70707 R6 2.05126 -0.00004 0.00000 -0.00029 -0.00029 2.05097 R7 4.24206 -0.00015 0.00000 0.00289 0.00289 4.24495 R8 2.05927 -0.00004 0.00000 -0.00038 -0.00038 2.05889 R9 2.06320 0.00001 0.00000 0.00009 0.00009 2.06328 R10 2.37000 0.00000 0.00000 0.00202 0.00202 2.37202 R11 2.06013 0.00002 0.00000 -0.00002 -0.00002 2.06010 R12 2.06628 -0.00003 0.00000 -0.00010 -0.00010 2.06618 R13 2.06400 0.00001 0.00000 0.00004 0.00004 2.06404 R14 2.69378 0.00003 0.00000 -0.00114 -0.00114 2.69264 R15 2.62450 -0.00022 0.00000 0.00043 0.00043 2.62493 R16 2.09604 -0.00004 0.00000 -0.00080 -0.00080 2.09524 R17 2.89992 0.00001 0.00000 0.00031 0.00031 2.90023 R18 2.09868 0.00011 0.00000 0.00019 0.00019 2.09887 R19 2.06763 0.00012 0.00000 0.00050 0.00050 2.06813 R20 2.07224 -0.00002 0.00000 -0.00015 -0.00015 2.07209 R21 2.06814 0.00005 0.00000 0.00025 0.00025 2.06839 A1 2.02700 0.00026 0.00000 0.00368 0.00368 2.03069 A2 1.83023 -0.00029 0.00000 -0.00432 -0.00432 1.82590 A3 1.90900 -0.00009 0.00000 -0.00094 -0.00094 1.90805 A4 1.90060 0.00015 0.00000 0.00173 0.00173 1.90233 A5 1.93810 -0.00010 0.00000 -0.00032 -0.00032 1.93778 A6 1.84752 0.00005 0.00000 -0.00033 -0.00034 1.84718 A7 2.07718 -0.00062 0.00000 -0.00448 -0.00448 2.07270 A8 1.99604 0.00015 0.00000 0.00150 0.00150 1.99754 A9 1.79083 0.00051 0.00000 0.00490 0.00489 1.79572 A10 2.01369 0.00043 0.00000 0.00418 0.00418 2.01787 A11 1.90963 -0.00018 0.00000 -0.00264 -0.00263 1.90699 A12 1.58904 -0.00017 0.00000 -0.00354 -0.00353 1.58551 A13 1.99218 -0.00005 0.00000 0.00266 0.00264 1.99482 A14 1.99390 -0.00006 0.00000 -0.00156 -0.00157 1.99232 A15 1.83575 0.00034 0.00000 0.00164 0.00163 1.83738 A16 1.94287 0.00006 0.00000 0.00007 0.00008 1.94296 A17 1.83041 0.00002 0.00000 0.00496 0.00496 1.83536 A18 1.85133 -0.00030 0.00000 -0.00799 -0.00799 1.84333 A19 1.94165 -0.00001 0.00000 -0.00024 -0.00024 1.94140 A20 1.93674 0.00004 0.00000 0.00087 0.00087 1.93761 A21 1.92779 -0.00004 0.00000 -0.00077 -0.00077 1.92702 A22 1.88644 -0.00001 0.00000 -0.00015 -0.00015 1.88629 A23 1.89003 0.00001 0.00000 0.00000 0.00000 1.89003 A24 1.87919 0.00001 0.00000 0.00029 0.00029 1.87949 A25 1.90978 -0.00115 0.00000 -0.01997 -0.01997 1.88981 A26 1.95056 -0.00008 0.00000 -0.00189 -0.00189 1.94867 A27 1.97836 0.00028 0.00000 0.00292 0.00292 1.98128 A28 1.94186 -0.00015 0.00000 -0.00108 -0.00108 1.94078 A29 1.87675 -0.00002 0.00000 0.00068 0.00068 1.87743 A30 1.83259 0.00004 0.00000 0.00019 0.00019 1.83278 A31 1.87593 -0.00008 0.00000 -0.00095 -0.00094 1.87498 A32 1.92863 -0.00002 0.00000 0.00032 0.00032 1.92895 A33 1.94460 0.00006 0.00000 0.00006 0.00006 1.94466 A34 1.92947 -0.00001 0.00000 0.00028 0.00028 1.92974 A35 1.88940 -0.00002 0.00000 -0.00027 -0.00027 1.88913 A36 1.88300 0.00000 0.00000 -0.00031 -0.00031 1.88269 A37 1.88688 -0.00001 0.00000 -0.00010 -0.00010 1.88678 A38 3.22050 0.00022 0.00000 0.00348 0.00348 3.22398 A39 3.15540 0.00007 0.00000 0.00980 0.00980 3.16520 D1 -3.04301 -0.00016 0.00000 -0.02080 -0.02080 -3.06381 D2 -0.56280 -0.00005 0.00000 -0.01735 -0.01735 -0.58015 D3 1.13011 0.00004 0.00000 -0.01856 -0.01856 1.11155 D4 -0.94458 -0.00003 0.00000 -0.01956 -0.01956 -0.96415 D5 1.53562 0.00008 0.00000 -0.01611 -0.01611 1.51951 D6 -3.05466 0.00017 0.00000 -0.01732 -0.01732 -3.07198 D7 1.03009 -0.00016 0.00000 -0.02249 -0.02250 1.00760 D8 -2.77289 -0.00005 0.00000 -0.01904 -0.01904 -2.79193 D9 -1.07998 0.00004 0.00000 -0.02026 -0.02025 -1.10023 D10 -1.14572 -0.00003 0.00000 -0.00629 -0.00629 -1.15202 D11 0.95525 -0.00002 0.00000 -0.00606 -0.00605 0.94920 D12 3.03797 -0.00001 0.00000 -0.00563 -0.00563 3.03234 D13 3.07736 0.00006 0.00000 -0.00439 -0.00439 3.07297 D14 -1.10484 0.00007 0.00000 -0.00415 -0.00415 -1.10900 D15 0.97787 0.00008 0.00000 -0.00372 -0.00372 0.97414 D16 1.04973 -0.00003 0.00000 -0.00483 -0.00483 1.04490 D17 -3.13248 -0.00001 0.00000 -0.00459 -0.00459 -3.13707 D18 -1.04977 -0.00000 0.00000 -0.00417 -0.00417 -1.05393 D19 -3.03730 0.00001 0.00000 -0.00570 -0.00570 -3.04301 D20 -0.77361 -0.00001 0.00000 -0.00455 -0.00456 -0.77817 D21 1.24922 -0.00019 0.00000 -0.01403 -0.01404 1.23519 D22 0.77209 0.00001 0.00000 -0.00818 -0.00818 0.76391 D23 3.03578 -0.00002 0.00000 -0.00703 -0.00703 3.02875 D24 -1.22457 -0.00020 0.00000 -0.01650 -0.01651 -1.24108 D25 -0.98841 0.00012 0.00000 -0.00438 -0.00437 -0.99278 D26 1.27528 0.00010 0.00000 -0.00323 -0.00322 1.27205 D27 -2.98507 -0.00008 0.00000 -0.01271 -0.01270 -2.99777 D28 2.03608 0.00008 0.00000 0.01656 0.01656 2.05265 D29 -0.07699 -0.00004 0.00000 0.00807 0.00804 -0.06895 D30 -2.11565 0.00006 0.00000 0.01037 0.01039 -2.10526 D31 2.04163 -0.00002 0.00000 0.06719 0.06719 2.10882 D32 -2.11738 0.00009 0.00000 0.06880 0.06880 -2.04857 D33 -0.00078 0.00007 0.00000 0.06886 0.06886 0.06808 D34 1.04233 -0.00005 0.00000 -0.00035 -0.00035 1.04199 D35 -3.13962 -0.00005 0.00000 -0.00044 -0.00044 -3.14006 D36 -1.04101 -0.00003 0.00000 -0.00034 -0.00034 -1.04135 D37 -3.07589 0.00002 0.00000 -0.00030 -0.00030 -3.07619 D38 -0.97466 0.00002 0.00000 -0.00040 -0.00039 -0.97506 D39 1.12395 0.00004 0.00000 -0.00029 -0.00029 1.12366 D40 -1.11091 0.00002 0.00000 -0.00021 -0.00021 -1.11113 D41 0.99032 0.00002 0.00000 -0.00031 -0.00031 0.99001 D42 3.08893 0.00004 0.00000 -0.00020 -0.00020 3.08873 Item Value Threshold Converged? Maximum Force 0.001153 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.132644 0.001800 NO RMS Displacement 0.041516 0.001200 NO Predicted change in Energy=-3.106166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254051 -0.022022 -0.123406 2 6 0 0.365124 -0.152970 1.241883 3 6 0 1.698970 -0.664648 1.347514 4 1 0 2.039793 -0.819946 2.370632 5 1 0 1.891071 -1.542578 0.727468 6 1 0 0.115075 0.650375 1.927482 7 6 0 -1.634864 0.626219 -0.181815 8 1 0 -2.383095 0.006798 0.313075 9 1 0 -1.629293 1.605336 0.304771 10 1 0 -1.943164 0.773013 -1.219311 11 1 0 0.455097 0.595393 -0.691325 12 1 0 -0.258330 -0.999047 -0.613903 13 1 0 2.437738 0.240807 0.889320 14 8 0 3.371103 1.199143 0.398684 15 6 0 4.197422 1.579529 1.448430 16 1 0 5.262885 1.365575 1.228560 17 6 0 4.087959 3.068112 1.805584 18 1 0 3.063125 3.318421 2.096764 19 1 0 4.754466 3.330835 2.635684 20 1 0 4.354265 3.690482 0.945488 21 1 0 3.971335 0.999270 2.368096 22 17 0 -1.047348 -1.541557 2.301486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504838 0.000000 3 C 2.528016 1.432521 0.000000 4 H 3.481182 2.126840 1.089517 0.000000 5 H 2.763626 2.127004 1.091842 1.801195 0.000000 6 H 2.189638 1.085327 2.138779 2.462269 3.066470 7 C 1.526523 2.575656 3.888397 4.702072 4.238242 8 H 2.173517 2.905326 4.264289 4.947624 4.565171 9 H 2.173228 2.819134 4.161427 4.859215 4.741413 10 H 2.164761 3.499016 4.681944 5.593671 4.883981 11 H 1.098465 2.074955 2.700332 3.726933 2.940394 12 H 1.093244 2.132717 2.791058 3.771060 2.591260 13 H 2.887979 2.138946 1.255218 1.864898 1.872299 14 O 3.860773 3.402220 2.677690 3.120526 3.132989 15 C 4.985103 4.210787 3.359879 3.356084 3.947986 16 H 5.847207 5.127789 4.103346 4.058220 4.480801 17 C 5.667715 4.955061 4.455402 4.430718 5.219877 18 H 5.204937 4.478904 4.276346 4.271802 5.184398 19 H 6.628685 5.774590 5.192237 4.966757 5.965774 20 H 6.013468 5.547361 5.116579 5.266096 5.787898 21 H 5.010440 3.949781 2.995640 2.653377 3.671532 22 Cl 2.969580 2.246333 3.036658 3.171111 3.333443 6 7 8 9 10 6 H 0.000000 7 C 2.740803 0.000000 8 H 3.043247 1.090160 0.000000 9 H 2.566702 1.093373 1.767373 0.000000 10 H 3.762140 1.092243 1.768850 1.764682 0.000000 11 H 2.641362 2.151392 3.067670 2.521284 2.462107 12 H 3.052649 2.173254 2.526982 3.083230 2.519004 13 H 2.576877 4.228707 4.860787 4.329478 4.890999 14 O 3.638694 5.071974 5.877058 5.017746 5.571439 15 C 4.214069 6.130421 6.860446 5.937949 6.743450 16 H 5.244040 7.079177 7.819553 6.957945 7.633502 17 C 4.652325 6.531715 7.312576 6.089264 7.126845 18 H 3.979714 5.874604 6.618890 5.307042 6.522146 19 H 5.404661 7.488443 8.209050 7.011625 8.140128 20 H 5.308229 6.821303 7.704641 6.368777 7.270185 21 H 3.897001 6.170144 6.751807 5.999305 6.921126 22 Cl 2.509118 3.348315 2.852263 3.772064 4.307636 11 12 13 14 15 11 H 0.000000 12 H 1.748488 0.000000 13 H 2.560281 3.326515 0.000000 14 O 3.171077 4.362357 1.424886 0.000000 15 C 4.421773 5.545809 2.280629 1.389051 0.000000 16 H 5.233925 6.282509 3.059680 2.072494 1.108752 17 C 5.054363 6.425413 3.399474 2.446691 1.534738 18 H 4.689364 6.084431 3.364630 2.733069 2.175020 19 H 6.085738 7.378063 4.238547 3.385553 2.187907 20 H 5.240443 6.760134 3.946705 2.733564 2.175700 21 H 4.678366 5.547581 2.261407 2.068528 1.110676 22 Cl 3.972508 3.068609 4.161354 5.536678 6.162508 16 17 18 19 20 16 H 0.000000 17 C 2.147566 0.000000 18 H 3.066974 1.094407 0.000000 19 H 2.469966 1.096503 1.775168 0.000000 20 H 2.512153 1.094545 1.769438 1.773772 0.000000 21 H 1.760915 2.147121 2.505379 2.474083 3.068072 22 Cl 7.030052 6.918552 6.368460 7.583728 7.641360 21 22 21 H 0.000000 22 Cl 5.625605 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.354554 1.217929 0.565213 2 6 0 0.861391 -0.079023 -0.017234 3 6 0 -0.043786 -0.879853 0.751820 4 1 0 -0.278066 -1.845670 0.305325 5 1 0 0.234856 -0.985174 1.802242 6 1 0 0.669076 -0.047645 -1.084925 7 6 0 2.231967 2.077497 -0.341187 8 1 0 3.181364 1.585593 -0.553609 9 1 0 1.733560 2.278595 -1.293351 10 1 0 2.442462 3.038804 0.132707 11 1 0 0.441186 1.775883 0.812337 12 1 0 1.850862 1.020565 1.519105 13 1 0 -1.127553 -0.246592 0.751603 14 8 0 -2.405971 0.379664 0.812860 15 6 0 -3.327993 -0.450168 0.187786 16 1 0 -4.143111 -0.748783 0.877527 17 6 0 -3.977555 0.180047 -1.051698 18 1 0 -3.216835 0.433327 -1.796601 19 1 0 -4.699107 -0.502398 -1.516402 20 1 0 -4.504593 1.101040 -0.783315 21 1 0 -2.857677 -1.404225 -0.131868 22 17 0 2.760580 -1.228776 -0.359521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2624488 0.5414323 0.4851543 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 433.3377423077 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.41D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999940 0.010687 0.001744 0.001683 Ang= 1.26 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9356268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 427. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1457 956. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 427. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1374 183. Error on total polarization charges = 0.02489 SCF Done: E(RB3LYP) = -772.718064539 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028470 -0.000014568 -0.000031392 2 6 -0.000050536 -0.000021642 -0.000024987 3 6 0.000149734 0.000071816 0.000111960 4 1 -0.000112931 0.000021140 0.000028971 5 1 0.000030429 0.000028961 -0.000025935 6 1 -0.000017581 0.000010442 -0.000000361 7 6 -0.000001104 0.000015133 0.000005322 8 1 -0.000014294 0.000008303 0.000026409 9 1 0.000013656 0.000020410 -0.000016958 10 1 -0.000010135 -0.000009677 0.000000616 11 1 -0.000017212 0.000012524 0.000054851 12 1 -0.000022856 0.000000683 -0.000020734 13 1 -0.000105535 -0.000029181 -0.000275860 14 8 0.000033872 -0.000091853 0.000401085 15 6 0.000110043 0.000046507 -0.000029132 16 1 0.000023465 0.000018347 0.000015081 17 6 0.000019539 -0.000003847 -0.000182374 18 1 0.000023184 -0.000030651 -0.000011184 19 1 0.000006214 0.000005883 0.000022390 20 1 -0.000085505 -0.000021539 0.000017813 21 1 0.000003567 -0.000028712 -0.000041363 22 17 0.000052456 -0.000008476 -0.000024218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401085 RMS 0.000077269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000628598 RMS 0.000087275 Search for a saddle point. Step number 33 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 28 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03795 -0.00076 0.00019 0.00259 0.00296 Eigenvalues --- 0.00360 0.00735 0.01281 0.02623 0.03048 Eigenvalues --- 0.03268 0.03704 0.03841 0.04285 0.04409 Eigenvalues --- 0.04467 0.04487 0.04649 0.04995 0.05114 Eigenvalues --- 0.05444 0.06094 0.07399 0.07482 0.08038 Eigenvalues --- 0.08685 0.10098 0.10278 0.10980 0.11530 Eigenvalues --- 0.11609 0.11930 0.11990 0.12407 0.12469 Eigenvalues --- 0.14247 0.15706 0.15822 0.18287 0.18823 Eigenvalues --- 0.21146 0.23016 0.25301 0.26509 0.27060 Eigenvalues --- 0.27788 0.29906 0.31445 0.31870 0.31907 Eigenvalues --- 0.32258 0.32610 0.32669 0.32872 0.32903 Eigenvalues --- 0.33247 0.33673 0.34163 0.36889 0.39599 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68561 0.52206 0.38094 -0.12975 0.11310 D22 A9 A18 D26 D2 1 -0.10203 -0.07218 -0.07038 0.06897 0.06655 RFO step: Lambda0=8.949083429D-09 Lambda=-7.77387041D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13263791 RMS(Int)= 0.03327014 Iteration 2 RMS(Cart)= 0.11126841 RMS(Int)= 0.00603776 Iteration 3 RMS(Cart)= 0.00880874 RMS(Int)= 0.00003506 Iteration 4 RMS(Cart)= 0.00003878 RMS(Int)= 0.00002778 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84373 0.00002 0.00000 0.00000 0.00001 2.84374 R2 2.88471 0.00002 0.00000 0.00032 0.00032 2.88503 R3 2.07580 -0.00003 0.00000 -0.00026 -0.00026 2.07553 R4 2.06593 0.00001 0.00000 0.00000 0.00000 2.06593 R5 2.70707 0.00009 0.00000 0.00220 0.00220 2.70927 R6 2.05097 0.00001 0.00000 0.00039 0.00039 2.05136 R7 4.24495 -0.00004 0.00000 -0.00785 -0.00785 4.23710 R8 2.05889 -0.00001 0.00000 -0.00029 -0.00029 2.05860 R9 2.06328 -0.00000 0.00000 0.00043 0.00043 2.06372 R10 2.37202 -0.00005 0.00000 -0.00222 -0.00222 2.36980 R11 2.06010 0.00002 0.00000 -0.00005 -0.00005 2.06006 R12 2.06618 0.00001 0.00000 0.00011 0.00011 2.06629 R13 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R14 2.69264 -0.00006 0.00000 -0.00639 -0.00639 2.68626 R15 2.62493 -0.00009 0.00000 -0.00175 -0.00175 2.62318 R16 2.09524 0.00001 0.00000 -0.00202 -0.00202 2.09321 R17 2.90023 -0.00007 0.00000 0.00151 0.00151 2.90175 R18 2.09887 -0.00002 0.00000 0.00022 0.00022 2.09910 R19 2.06813 -0.00003 0.00000 0.00001 0.00001 2.06814 R20 2.07209 0.00002 0.00000 0.00065 0.00065 2.07274 R21 2.06839 -0.00005 0.00000 -0.00079 -0.00079 2.06760 A1 2.03069 -0.00006 0.00000 0.00016 0.00016 2.03084 A2 1.82590 0.00000 0.00000 -0.00317 -0.00317 1.82273 A3 1.90805 0.00004 0.00000 0.00277 0.00277 1.91082 A4 1.90233 0.00001 0.00000 -0.00223 -0.00223 1.90010 A5 1.93778 0.00001 0.00000 0.00140 0.00140 1.93918 A6 1.84718 0.00000 0.00000 0.00077 0.00077 1.84796 A7 2.07270 0.00023 0.00000 0.00426 0.00426 2.07696 A8 1.99754 -0.00012 0.00000 -0.00372 -0.00372 1.99382 A9 1.79572 -0.00003 0.00000 0.00360 0.00361 1.79933 A10 2.01787 -0.00007 0.00000 -0.00097 -0.00097 2.01690 A11 1.90699 -0.00012 0.00000 -0.00635 -0.00635 1.90064 A12 1.58551 0.00005 0.00000 0.00290 0.00290 1.58841 A13 1.99482 -0.00016 0.00000 -0.00601 -0.00613 1.98868 A14 1.99232 0.00003 0.00000 -0.00192 -0.00188 1.99045 A15 1.83738 0.00018 0.00000 0.01080 0.01080 1.84818 A16 1.94296 0.00006 0.00000 0.00093 0.00095 1.94391 A17 1.83536 0.00003 0.00000 0.00991 0.00993 1.84529 A18 1.84333 -0.00013 0.00000 -0.01254 -0.01251 1.83082 A19 1.94140 0.00001 0.00000 0.00033 0.00033 1.94173 A20 1.93761 -0.00002 0.00000 -0.00055 -0.00055 1.93706 A21 1.92702 0.00001 0.00000 -0.00007 -0.00007 1.92695 A22 1.88629 0.00000 0.00000 0.00021 0.00021 1.88651 A23 1.89003 -0.00000 0.00000 0.00019 0.00019 1.89021 A24 1.87949 -0.00000 0.00000 -0.00010 -0.00010 1.87938 A25 1.88981 0.00063 0.00000 0.03227 0.03227 1.92209 A26 1.94867 0.00010 0.00000 -0.00627 -0.00627 1.94240 A27 1.98128 -0.00029 0.00000 0.00021 0.00021 1.98149 A28 1.94078 0.00007 0.00000 0.00087 0.00086 1.94164 A29 1.87743 0.00006 0.00000 0.00312 0.00312 1.88055 A30 1.83278 -0.00003 0.00000 0.00006 0.00006 1.83284 A31 1.87498 0.00011 0.00000 0.00233 0.00233 1.87731 A32 1.92895 -0.00006 0.00000 -0.00185 -0.00186 1.92709 A33 1.94466 0.00002 0.00000 0.00409 0.00409 1.94875 A34 1.92974 0.00003 0.00000 -0.00188 -0.00189 1.92786 A35 1.88913 0.00001 0.00000 -0.00146 -0.00146 1.88767 A36 1.88269 -0.00001 0.00000 -0.00227 -0.00228 1.88041 A37 1.88678 0.00001 0.00000 0.00329 0.00329 1.89007 A38 3.22398 0.00007 0.00000 0.01196 0.01195 3.23593 A39 3.16520 0.00005 0.00000 0.02766 0.02762 3.19282 D1 -3.06381 -0.00001 0.00000 -0.01751 -0.01751 -3.08132 D2 -0.58015 0.00002 0.00000 -0.01864 -0.01864 -0.59879 D3 1.11155 0.00003 0.00000 -0.01467 -0.01467 1.09688 D4 -0.96415 -0.00003 0.00000 -0.02253 -0.02253 -0.98668 D5 1.51951 -0.00000 0.00000 -0.02366 -0.02366 1.49585 D6 -3.07198 0.00001 0.00000 -0.01969 -0.01969 -3.09167 D7 1.00760 -0.00001 0.00000 -0.02201 -0.02201 0.98559 D8 -2.79193 0.00002 0.00000 -0.02314 -0.02314 -2.81508 D9 -1.10023 0.00003 0.00000 -0.01917 -0.01917 -1.11941 D10 -1.15202 0.00000 0.00000 0.00695 0.00695 -1.14506 D11 0.94920 -0.00000 0.00000 0.00707 0.00707 0.95628 D12 3.03234 -0.00001 0.00000 0.00655 0.00655 3.03889 D13 3.07297 0.00003 0.00000 0.01260 0.01260 3.08557 D14 -1.10900 0.00003 0.00000 0.01272 0.01272 -1.09628 D15 0.97414 0.00002 0.00000 0.01220 0.01219 0.98634 D16 1.04490 0.00002 0.00000 0.01219 0.01219 1.05709 D17 -3.13707 0.00001 0.00000 0.01231 0.01231 -3.12476 D18 -1.05393 0.00001 0.00000 0.01179 0.01179 -1.04214 D19 -3.04301 0.00002 0.00000 -0.00479 -0.00481 -3.04781 D20 -0.77817 -0.00002 0.00000 -0.01105 -0.01104 -0.78921 D21 1.23519 -0.00005 0.00000 -0.02045 -0.02043 1.21476 D22 0.76391 0.00001 0.00000 -0.00267 -0.00269 0.76122 D23 3.02875 -0.00003 0.00000 -0.00893 -0.00893 3.01982 D24 -1.24108 -0.00006 0.00000 -0.01834 -0.01832 -1.25939 D25 -0.99278 0.00004 0.00000 -0.00219 -0.00222 -0.99501 D26 1.27205 -0.00000 0.00000 -0.00845 -0.00846 1.26360 D27 -2.99777 -0.00003 0.00000 -0.01786 -0.01784 -3.01562 D28 2.05265 -0.00005 0.00000 -0.17991 -0.17973 1.87291 D29 -0.06895 0.00001 0.00000 -0.19009 -0.19025 -0.25920 D30 -2.10526 0.00000 0.00000 -0.18597 -0.18598 -2.29124 D31 2.10882 0.00009 0.00000 0.38606 0.38606 2.49488 D32 -2.04857 0.00004 0.00000 0.38557 0.38557 -1.66300 D33 0.06808 0.00002 0.00000 0.38941 0.38941 0.45749 D34 1.04199 0.00001 0.00000 0.02152 0.02152 1.06351 D35 -3.14006 -0.00001 0.00000 0.02114 0.02114 -3.11892 D36 -1.04135 0.00004 0.00000 0.02674 0.02674 -1.01461 D37 -3.07619 -0.00001 0.00000 0.01592 0.01592 -3.06027 D38 -0.97506 -0.00003 0.00000 0.01555 0.01554 -0.95951 D39 1.12366 0.00002 0.00000 0.02115 0.02114 1.14480 D40 -1.11113 0.00003 0.00000 0.01857 0.01858 -1.09255 D41 0.99001 0.00001 0.00000 0.01820 0.01820 1.00821 D42 3.08873 0.00007 0.00000 0.02380 0.02380 3.11252 Item Value Threshold Converged? Maximum Force 0.000629 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.988750 0.001800 NO RMS Displacement 0.211223 0.001200 NO Predicted change in Energy=-3.102476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185294 0.037678 -0.103033 2 6 0 0.420189 -0.109153 1.266777 3 6 0 1.719119 -0.702785 1.392594 4 1 0 2.038581 -0.853055 2.423163 5 1 0 1.853760 -1.608819 0.797957 6 1 0 0.218689 0.722612 1.934567 7 6 0 -1.533265 0.750788 -0.175416 8 1 0 -2.311615 0.176526 0.327367 9 1 0 -1.480714 1.736261 0.295407 10 1 0 -1.832018 0.895782 -1.215955 11 1 0 0.555029 0.619274 -0.668707 12 1 0 -0.231061 -0.940919 -0.588251 13 1 0 2.524081 0.125759 0.904566 14 8 0 3.541099 0.960072 0.365793 15 6 0 4.279263 1.535944 1.390672 16 1 0 5.351411 1.609077 1.122142 17 6 0 3.797021 2.941194 1.778737 18 1 0 2.761818 2.905505 2.132039 19 1 0 4.414788 3.375857 2.574039 20 1 0 3.831041 3.609744 0.913292 21 1 0 4.254225 0.908145 2.306699 22 17 0 -1.070864 -1.388943 2.346713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504841 0.000000 3 C 2.532187 1.433683 0.000000 4 H 3.481478 2.123632 1.089362 0.000000 5 H 2.771367 2.126949 1.092071 1.801841 0.000000 6 H 2.187270 1.085532 2.139341 2.456310 3.066090 7 C 1.526693 2.575927 3.892240 4.699256 4.241125 8 H 2.173883 2.902905 4.260835 4.937267 4.556233 9 H 2.173028 2.821798 4.170335 4.859767 4.749824 10 H 2.164865 3.499469 4.687272 5.593133 4.890176 11 H 1.098326 2.072411 2.711440 3.732069 2.966851 12 H 1.093244 2.134734 2.789920 3.771950 2.591165 13 H 2.892011 2.147730 1.254042 1.870808 1.862648 14 O 3.867378 3.419809 2.671895 3.126941 3.103720 15 C 4.940467 4.196921 3.400919 3.434241 4.015459 16 H 5.884339 5.224001 4.314092 4.327770 4.763771 17 C 5.275443 4.579271 4.212525 4.231280 5.043889 18 H 4.680325 3.914086 3.828022 3.838568 4.794107 19 H 6.282587 5.459950 5.029688 4.853125 5.878803 20 H 5.470239 5.058564 4.825749 5.040754 5.581787 21 H 5.125802 4.100752 3.139657 2.832749 3.791259 22 Cl 2.969972 2.242178 3.027402 3.156211 3.316687 6 7 8 9 10 6 H 0.000000 7 C 2.742657 0.000000 8 H 3.046924 1.090136 0.000000 9 H 2.569494 1.093432 1.767538 0.000000 10 H 3.763133 1.092244 1.768950 1.764662 0.000000 11 H 2.626945 2.149792 3.066894 2.514244 2.464534 12 H 3.055196 2.174406 2.532933 3.083792 2.516058 13 H 2.594604 4.244889 4.870287 4.359263 4.905624 14 O 3.681827 5.107434 5.905056 5.081932 5.601468 15 C 4.176791 6.070797 6.813098 5.866605 6.674733 16 H 5.271687 7.058263 7.836188 6.883138 7.587959 17 C 4.213176 6.085109 6.860416 5.613076 6.696116 18 H 3.357308 5.330562 6.036878 4.768587 6.029210 19 H 5.005585 7.059025 7.779959 6.529731 7.716049 20 H 4.735781 6.175330 7.061340 5.666256 6.630952 21 H 4.056902 6.299262 6.896614 6.133563 7.032183 22 Cl 2.508282 3.339670 2.840407 3.760682 4.300223 11 12 13 14 15 11 H 0.000000 12 H 1.748889 0.000000 13 H 2.568251 3.310153 0.000000 14 O 3.178514 4.330492 1.421506 0.000000 15 C 4.353303 5.513076 2.303385 1.388125 0.000000 16 H 5.214607 6.371178 3.200213 2.066518 1.107682 17 C 4.678869 6.074445 3.211110 2.446784 1.535538 18 H 4.235676 5.581422 3.047983 2.740733 2.174387 19 H 5.745598 7.086504 4.114007 3.387580 2.191803 20 H 4.709341 6.282025 3.721072 2.721137 2.174728 21 H 4.756105 5.649563 2.360403 2.068420 1.110794 22 Cl 3.971048 3.085451 4.159055 5.541852 6.171939 16 17 18 19 20 16 H 0.000000 17 C 2.149832 0.000000 18 H 3.067019 1.094414 0.000000 19 H 2.471189 1.096847 1.774516 0.000000 20 H 2.521470 1.094126 1.767636 1.775823 0.000000 21 H 1.760198 2.149667 2.499447 2.487338 3.069089 22 Cl 7.192587 6.539801 5.760019 7.269620 7.146345 21 22 21 H 0.000000 22 Cl 5.799551 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269992 1.196948 0.618196 2 6 0 0.808658 -0.094592 -0.001192 3 6 0 -0.066707 -0.949907 0.745547 4 1 0 -0.274767 -1.902365 0.259497 5 1 0 0.230646 -1.090952 1.786847 6 1 0 0.605348 -0.030742 -1.065602 7 6 0 2.133740 2.099204 -0.259680 8 1 0 3.092205 1.631194 -0.484864 9 1 0 1.633045 2.320074 -1.206313 10 1 0 2.325840 3.049375 0.243579 11 1 0 0.341498 1.727833 0.867953 12 1 0 1.761413 0.988677 1.572298 13 1 0 -1.166494 -0.350055 0.802709 14 8 0 -2.457137 0.223938 0.962247 15 6 0 -3.372710 -0.424651 0.144966 16 1 0 -4.358112 -0.520414 0.641727 17 6 0 -3.594418 0.275508 -1.203552 18 1 0 -2.658659 0.319168 -1.769407 19 1 0 -4.339078 -0.249221 -1.814463 20 1 0 -3.938870 1.302462 -1.049180 21 1 0 -3.054833 -1.467636 -0.067170 22 17 0 2.728623 -1.184350 -0.393017 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1851482 0.5671776 0.5119249 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 436.0251230841 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.44D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999683 -0.022884 0.010459 -0.000584 Ang= -2.88 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9356268. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1279. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 1432 910. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1262. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1272 586. Error on total polarization charges = 0.02497 SCF Done: E(RB3LYP) = -772.717727646 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200247 0.000126832 0.000102367 2 6 0.000202871 -0.000398881 0.000126912 3 6 -0.001160234 -0.000312686 -0.000567895 4 1 0.000506854 0.000023988 -0.000002980 5 1 -0.000131639 -0.000160826 0.000252744 6 1 0.000023608 -0.000024780 0.000012262 7 6 0.000041064 -0.000018995 -0.000005896 8 1 0.000035624 0.000015853 -0.000014770 9 1 -0.000035323 -0.000027896 0.000015964 10 1 0.000020788 0.000011832 -0.000011924 11 1 0.000126119 -0.000101449 -0.000054939 12 1 -0.000082633 -0.000041102 0.000121533 13 1 0.000643344 0.000331299 0.000902928 14 8 0.000271334 0.000737976 -0.001936792 15 6 -0.000560871 -0.000352184 0.000648078 16 1 -0.000097243 -0.000186495 -0.000087918 17 6 -0.000220495 -0.000029502 0.000415700 18 1 0.000126744 0.000112404 -0.000011909 19 1 -0.000020546 -0.000090706 -0.000144628 20 1 0.000355647 0.000229077 -0.000154507 21 1 0.000092598 0.000253959 0.000300869 22 17 -0.000337860 -0.000097718 0.000094801 ------------------------------------------------------------------- Cartesian Forces: Max 0.001936792 RMS 0.000386777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001834060 RMS 0.000310538 Search for a saddle point. Step number 34 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03795 -0.00002 0.00141 0.00261 0.00298 Eigenvalues --- 0.00360 0.00735 0.01281 0.02627 0.03049 Eigenvalues --- 0.03268 0.03705 0.03842 0.04287 0.04412 Eigenvalues --- 0.04467 0.04487 0.04662 0.04995 0.05114 Eigenvalues --- 0.05444 0.06096 0.07403 0.07512 0.08086 Eigenvalues --- 0.08684 0.10101 0.10279 0.10982 0.11542 Eigenvalues --- 0.11613 0.11931 0.11991 0.12412 0.12469 Eigenvalues --- 0.14248 0.15706 0.15825 0.18289 0.18845 Eigenvalues --- 0.21146 0.23027 0.25302 0.26509 0.27062 Eigenvalues --- 0.27789 0.29906 0.31445 0.31871 0.31907 Eigenvalues --- 0.32258 0.32610 0.32669 0.32872 0.32903 Eigenvalues --- 0.33248 0.33673 0.34163 0.36893 0.39605 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68567 0.52200 0.38090 -0.12973 0.11292 D22 A9 A18 D26 D2 1 -0.10170 -0.07217 -0.07082 0.06878 0.06645 RFO step: Lambda0=6.319832736D-08 Lambda=-5.10740736D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10408511 RMS(Int)= 0.01318149 Iteration 2 RMS(Cart)= 0.04090606 RMS(Int)= 0.00076038 Iteration 3 RMS(Cart)= 0.00113138 RMS(Int)= 0.00001214 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00001213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84374 -0.00023 0.00000 -0.00038 -0.00038 2.84336 R2 2.88503 -0.00006 0.00000 -0.00036 -0.00036 2.88467 R3 2.07553 0.00006 0.00000 0.00023 0.00023 2.07576 R4 2.06593 -0.00001 0.00000 -0.00002 -0.00002 2.06591 R5 2.70927 -0.00043 0.00000 -0.00211 -0.00211 2.70716 R6 2.05136 -0.00002 0.00000 -0.00034 -0.00034 2.05102 R7 4.23710 0.00033 0.00000 0.00811 0.00811 4.24521 R8 2.05860 0.00014 0.00000 0.00028 0.00028 2.05888 R9 2.06372 -0.00002 0.00000 -0.00034 -0.00034 2.06338 R10 2.36980 0.00103 0.00000 0.00308 0.00308 2.37287 R11 2.06006 -0.00005 0.00000 -0.00001 -0.00001 2.06004 R12 2.06629 -0.00002 0.00000 -0.00007 -0.00007 2.06621 R13 2.06404 0.00001 0.00000 0.00000 0.00000 2.06404 R14 2.68626 0.00069 0.00000 0.00693 0.00693 2.69319 R15 2.62318 0.00054 0.00000 0.00154 0.00154 2.62472 R16 2.09321 -0.00009 0.00000 0.00129 0.00129 2.09451 R17 2.90175 0.00015 0.00000 -0.00092 -0.00092 2.90083 R18 2.09910 0.00011 0.00000 -0.00015 -0.00015 2.09894 R19 2.06814 -0.00013 0.00000 -0.00019 -0.00019 2.06795 R20 2.07274 -0.00015 0.00000 -0.00054 -0.00054 2.07220 R21 2.06760 0.00027 0.00000 0.00078 0.00078 2.06838 A1 2.03084 0.00018 0.00000 -0.00001 -0.00001 2.03083 A2 1.82273 -0.00008 0.00000 0.00142 0.00142 1.82415 A3 1.91082 -0.00011 0.00000 -0.00194 -0.00194 1.90888 A4 1.90010 0.00001 0.00000 0.00199 0.00199 1.90209 A5 1.93918 -0.00004 0.00000 -0.00100 -0.00101 1.93817 A6 1.84796 0.00003 0.00000 -0.00025 -0.00024 1.84771 A7 2.07696 -0.00071 0.00000 -0.00351 -0.00351 2.07344 A8 1.99382 0.00036 0.00000 0.00273 0.00273 1.99655 A9 1.79933 -0.00001 0.00000 -0.00245 -0.00244 1.79689 A10 2.01690 0.00016 0.00000 0.00078 0.00078 2.01768 A11 1.90064 0.00054 0.00000 0.00555 0.00555 1.90619 A12 1.58841 -0.00014 0.00000 -0.00278 -0.00278 1.58563 A13 1.98868 0.00047 0.00000 0.00515 0.00509 1.99377 A14 1.99045 -0.00013 0.00000 0.00204 0.00204 1.99249 A15 1.84818 -0.00016 0.00000 -0.00573 -0.00574 1.84244 A16 1.94391 -0.00018 0.00000 -0.00095 -0.00094 1.94297 A17 1.84529 -0.00033 0.00000 -0.00869 -0.00867 1.83662 A18 1.83082 0.00031 0.00000 0.00707 0.00708 1.83790 A19 1.94173 -0.00001 0.00000 -0.00039 -0.00039 1.94134 A20 1.93706 0.00004 0.00000 0.00049 0.00049 1.93754 A21 1.92695 -0.00003 0.00000 0.00012 0.00012 1.92707 A22 1.88651 -0.00002 0.00000 -0.00021 -0.00021 1.88630 A23 1.89021 0.00002 0.00000 -0.00006 -0.00006 1.89015 A24 1.87938 -0.00000 0.00000 0.00005 0.00005 1.87943 A25 1.92209 -0.00183 0.00000 -0.02823 -0.02823 1.89385 A26 1.94240 -0.00036 0.00000 0.00360 0.00360 1.94601 A27 1.98149 0.00078 0.00000 0.00036 0.00036 1.98185 A28 1.94164 0.00001 0.00000 0.00015 0.00015 1.94179 A29 1.88055 -0.00025 0.00000 -0.00274 -0.00275 1.87780 A30 1.83284 0.00006 0.00000 -0.00010 -0.00011 1.83273 A31 1.87731 -0.00030 0.00000 -0.00152 -0.00152 1.87579 A32 1.92709 0.00025 0.00000 0.00177 0.00176 1.92885 A33 1.94875 -0.00017 0.00000 -0.00347 -0.00347 1.94528 A34 1.92786 -0.00007 0.00000 0.00143 0.00143 1.92928 A35 1.88767 -0.00002 0.00000 0.00104 0.00104 1.88871 A36 1.88041 0.00006 0.00000 0.00203 0.00202 1.88243 A37 1.89007 -0.00005 0.00000 -0.00269 -0.00269 1.88738 A38 3.23593 0.00018 0.00000 -0.00385 -0.00386 3.23208 A39 3.19282 0.00018 0.00000 -0.01653 -0.01655 3.17627 D1 -3.08132 0.00021 0.00000 0.01422 0.01422 -3.06710 D2 -0.59879 -0.00000 0.00000 0.01461 0.01461 -0.58418 D3 1.09688 -0.00006 0.00000 0.01107 0.01106 1.10794 D4 -0.98668 0.00026 0.00000 0.01774 0.01775 -0.96893 D5 1.49585 0.00005 0.00000 0.01813 0.01814 1.51398 D6 -3.09167 -0.00000 0.00000 0.01459 0.01459 -3.07708 D7 0.98559 0.00021 0.00000 0.01733 0.01733 1.00292 D8 -2.81508 -0.00000 0.00000 0.01772 0.01772 -2.79736 D9 -1.11941 -0.00006 0.00000 0.01418 0.01418 -1.10523 D10 -1.14506 0.00000 0.00000 -0.00499 -0.00499 -1.15005 D11 0.95628 0.00001 0.00000 -0.00518 -0.00518 0.95109 D12 3.03889 0.00001 0.00000 -0.00473 -0.00473 3.03416 D13 3.08557 -0.00002 0.00000 -0.00828 -0.00828 3.07729 D14 -1.09628 -0.00001 0.00000 -0.00847 -0.00847 -1.10475 D15 0.98634 -0.00001 0.00000 -0.00802 -0.00802 0.97832 D16 1.05709 -0.00003 0.00000 -0.00860 -0.00860 1.04849 D17 -3.12476 -0.00003 0.00000 -0.00879 -0.00879 -3.13355 D18 -1.04214 -0.00003 0.00000 -0.00834 -0.00834 -1.05048 D19 -3.04781 -0.00015 0.00000 0.00056 0.00055 -3.04727 D20 -0.78921 -0.00009 0.00000 0.00595 0.00596 -0.78325 D21 1.21476 0.00011 0.00000 0.01201 0.01202 1.22678 D22 0.76122 0.00000 0.00000 -0.00051 -0.00052 0.76069 D23 3.01982 0.00005 0.00000 0.00488 0.00489 3.02471 D24 -1.25939 0.00026 0.00000 0.01094 0.01095 -1.24845 D25 -0.99501 -0.00020 0.00000 -0.00060 -0.00062 -0.99562 D26 1.26360 -0.00015 0.00000 0.00479 0.00479 1.26839 D27 -3.01562 0.00005 0.00000 0.01085 0.01085 -3.00476 D28 1.87291 0.00015 0.00000 -0.00701 -0.00694 1.86597 D29 -0.25920 -0.00015 0.00000 -0.00107 -0.00114 -0.26034 D30 -2.29124 0.00010 0.00000 -0.00138 -0.00136 -2.29260 D31 2.49488 -0.00056 0.00000 -0.26031 -0.26031 2.23457 D32 -1.66300 -0.00060 0.00000 -0.26093 -0.26093 -1.92393 D33 0.45749 -0.00041 0.00000 -0.26255 -0.26255 0.19494 D34 1.06351 0.00014 0.00000 -0.01568 -0.01568 1.04783 D35 -3.11892 0.00017 0.00000 -0.01547 -0.01547 -3.13440 D36 -1.01461 -0.00005 0.00000 -0.02022 -0.02022 -1.03483 D37 -3.06027 0.00001 0.00000 -0.01284 -0.01284 -3.07311 D38 -0.95951 0.00004 0.00000 -0.01263 -0.01263 -0.97215 D39 1.14480 -0.00018 0.00000 -0.01738 -0.01738 1.12742 D40 -1.09255 -0.00018 0.00000 -0.01500 -0.01499 -1.10754 D41 1.00821 -0.00015 0.00000 -0.01479 -0.01479 0.99342 D42 3.11252 -0.00038 0.00000 -0.01954 -0.01954 3.09299 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.649276 0.001800 NO RMS Displacement 0.140930 0.001200 NO Predicted change in Energy=-3.094434D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.208040 0.021500 -0.102088 2 6 0 0.416618 -0.166043 1.253853 3 6 0 1.726888 -0.739244 1.336773 4 1 0 2.069452 -0.926756 2.353889 5 1 0 1.872719 -1.614831 0.700918 6 1 0 0.209221 0.633905 1.957457 7 6 0 -1.560707 0.728275 -0.133239 8 1 0 -2.329718 0.130702 0.356565 9 1 0 -1.509200 1.695970 0.373143 10 1 0 -1.872172 0.909531 -1.164323 11 1 0 0.522095 0.622575 -0.660832 12 1 0 -0.256820 -0.942537 -0.615328 13 1 0 2.506092 0.134096 0.881995 14 8 0 3.491799 1.036929 0.387626 15 6 0 4.196272 1.554790 1.466837 16 1 0 5.290236 1.440313 1.330418 17 6 0 3.914253 3.041093 1.727131 18 1 0 2.852104 3.198690 1.938136 19 1 0 4.492461 3.415674 2.580251 20 1 0 4.174623 3.640847 0.849339 21 1 0 3.963682 1.002419 2.401970 22 17 0 -1.046573 -1.511357 2.300672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504642 0.000000 3 C 2.528438 1.432565 0.000000 4 H 3.481089 2.126176 1.089512 0.000000 5 H 2.766217 2.127194 1.091893 1.801240 0.000000 6 H 2.188806 1.085352 2.138714 2.460341 3.066419 7 C 1.526503 2.575586 3.888808 4.701382 4.239620 8 H 2.173432 2.904401 4.263058 4.945727 4.563545 9 H 2.173180 2.819844 4.163065 4.858889 4.744072 10 H 2.164782 3.499000 4.682646 5.593404 4.886281 11 H 1.098446 2.073418 2.701204 3.726028 2.946954 12 H 1.093234 2.133143 2.790541 3.772007 2.592184 13 H 2.889223 2.143424 1.255670 1.866155 1.868876 14 O 3.867780 3.413829 2.677794 3.121749 3.122724 15 C 4.920413 4.158415 3.373035 3.386487 4.004001 16 H 5.856291 5.132095 4.177075 4.126010 4.627051 17 C 5.427456 4.768979 4.384962 4.420401 5.186386 18 H 4.860199 4.209663 4.139453 4.219561 5.065559 19 H 6.388276 5.585743 5.143731 4.977842 5.975025 20 H 5.763039 5.364574 5.041249 5.249611 5.739594 21 H 4.963443 3.907062 3.028412 2.704096 3.757086 22 Cl 2.970866 2.246470 3.036008 3.170836 3.330493 6 7 8 9 10 6 H 0.000000 7 C 2.740906 0.000000 8 H 3.043400 1.090129 0.000000 9 H 2.567296 1.093393 1.767368 0.000000 10 H 3.762138 1.092245 1.768905 1.764663 0.000000 11 H 2.636940 2.151184 3.067552 2.519413 2.463405 12 H 3.053127 2.173510 2.528502 3.083383 2.518118 13 H 2.584965 4.233510 4.864273 4.338312 4.894683 14 O 3.660890 5.088652 5.891712 5.044258 5.585424 15 C 4.121324 6.032095 6.771209 5.811068 6.645704 16 H 5.182681 7.041641 7.792764 6.871249 7.602996 17 C 4.424349 6.227783 7.023959 5.749476 6.810784 18 H 3.682842 5.465020 6.226171 4.871175 6.097892 19 H 5.145120 7.157233 7.891638 6.621831 7.798150 20 H 5.098435 6.507115 7.407456 6.026206 6.933878 21 H 3.798601 6.084514 6.674613 5.877890 6.839902 22 Cl 2.509375 3.347269 2.849977 3.770456 4.306798 11 12 13 14 15 11 H 0.000000 12 H 1.748815 0.000000 13 H 2.560307 3.321866 0.000000 14 O 3.176491 4.356184 1.425175 0.000000 15 C 4.346904 5.513808 2.284101 1.388941 0.000000 16 H 5.231533 6.343006 3.107851 2.070254 1.108365 17 C 4.801908 6.225292 3.338832 2.447328 1.535052 18 H 4.338196 5.773677 3.259891 2.736147 2.175159 19 H 5.836936 7.194539 4.195055 3.386348 2.188677 20 H 4.973082 6.541433 3.883602 2.731267 2.175639 21 H 4.622721 5.540719 2.277910 2.069165 1.110714 22 Cl 3.973020 3.074137 4.164323 5.545297 6.130576 16 17 18 19 20 16 H 0.000000 17 C 2.147838 0.000000 18 H 3.066870 1.094312 0.000000 19 H 2.469934 1.096563 1.774870 0.000000 20 H 2.513638 1.094539 1.769191 1.774198 0.000000 21 H 1.760602 2.148033 2.504866 2.476932 3.068625 22 Cl 7.057541 6.757480 6.125002 7.418537 7.477464 21 22 21 H 0.000000 22 Cl 5.606423 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283847 1.190295 0.629835 2 6 0 0.830869 -0.098463 -0.000926 3 6 0 -0.030894 -0.966369 0.744961 4 1 0 -0.237885 -1.918303 0.257094 5 1 0 0.270786 -1.110259 1.784440 6 1 0 0.619898 -0.027735 -1.063224 7 6 0 2.117161 2.119036 -0.249505 8 1 0 3.080221 1.671200 -0.495144 9 1 0 1.598335 2.342641 -1.185629 10 1 0 2.300103 3.066149 0.262851 11 1 0 0.352977 1.702395 0.908794 12 1 0 1.798505 0.972840 1.569516 13 1 0 -1.137881 -0.376217 0.799789 14 8 0 -2.439355 0.188381 0.935870 15 6 0 -3.307307 -0.496755 0.095390 16 1 0 -4.205068 -0.851235 0.640222 17 6 0 -3.789247 0.336870 -1.100096 18 1 0 -2.940351 0.654390 -1.713345 19 1 0 -4.476920 -0.233652 -1.735754 20 1 0 -4.309839 1.236181 -0.756236 21 1 0 -2.834146 -1.416832 -0.308669 22 17 0 2.765266 -1.160370 -0.421742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2107232 0.5566901 0.5009172 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 434.8191434703 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.41D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999871 -0.014185 -0.005662 -0.005061 Ang= -1.84 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9451875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1653. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1457 905. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1350 807. Error on total polarization charges = 0.02492 SCF Done: E(RB3LYP) = -772.718035571 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033091 0.000021412 -0.000014776 2 6 -0.000058626 -0.000006266 -0.000030235 3 6 0.000295343 0.000153694 0.000029564 4 1 -0.000042306 -0.000039600 0.000042945 5 1 0.000007578 0.000040525 -0.000033175 6 1 0.000002586 0.000001001 0.000017963 7 6 0.000024229 0.000020214 0.000002910 8 1 -0.000015214 0.000008317 0.000021329 9 1 -0.000002509 0.000002007 -0.000005745 10 1 -0.000007646 -0.000010493 0.000002512 11 1 0.000009182 -0.000072335 0.000090552 12 1 -0.000011401 0.000001454 0.000015906 13 1 0.000079744 -0.000121338 -0.000167207 14 8 -0.000299818 0.000058775 -0.000221393 15 6 -0.000013739 0.000062005 -0.000071696 16 1 0.000000076 -0.000091159 0.000001722 17 6 0.000099260 0.000039597 0.000200669 18 1 0.000005603 0.000038786 0.000022224 19 1 0.000007582 0.000021871 0.000010250 20 1 0.000024011 -0.000056400 0.000054895 21 1 -0.000098624 0.000011317 0.000045686 22 17 -0.000038404 -0.000083385 -0.000014901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299818 RMS 0.000080970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000554377 RMS 0.000117907 Search for a saddle point. Step number 35 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03795 0.00020 0.00149 0.00262 0.00302 Eigenvalues --- 0.00360 0.00736 0.01282 0.02626 0.03050 Eigenvalues --- 0.03268 0.03705 0.03842 0.04287 0.04412 Eigenvalues --- 0.04467 0.04487 0.04664 0.04995 0.05114 Eigenvalues --- 0.05443 0.06097 0.07403 0.07502 0.08083 Eigenvalues --- 0.08685 0.10102 0.10279 0.10982 0.11540 Eigenvalues --- 0.11612 0.11931 0.11991 0.12411 0.12469 Eigenvalues --- 0.14248 0.15706 0.15825 0.18290 0.18846 Eigenvalues --- 0.21146 0.23025 0.25302 0.26509 0.27062 Eigenvalues --- 0.27789 0.29906 0.31445 0.31871 0.31907 Eigenvalues --- 0.32258 0.32610 0.32669 0.32872 0.32903 Eigenvalues --- 0.33248 0.33673 0.34163 0.36894 0.39605 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68565 0.52208 0.38087 -0.12973 0.11307 D22 A9 A18 D26 D2 1 -0.10198 -0.07218 -0.07063 0.06894 0.06653 RFO step: Lambda0=9.418360166D-08 Lambda=-3.33081959D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15078731 RMS(Int)= 0.02918316 Iteration 2 RMS(Cart)= 0.09698011 RMS(Int)= 0.00311404 Iteration 3 RMS(Cart)= 0.00672942 RMS(Int)= 0.00001219 Iteration 4 RMS(Cart)= 0.00002161 RMS(Int)= 0.00000702 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84336 -0.00009 0.00000 0.00108 0.00108 2.84444 R2 2.88467 -0.00001 0.00000 0.00013 0.00013 2.88481 R3 2.07576 -0.00008 0.00000 -0.00039 -0.00039 2.07537 R4 2.06591 -0.00000 0.00000 -0.00004 -0.00004 2.06587 R5 2.70716 0.00000 0.00000 0.00113 0.00113 2.70829 R6 2.05102 0.00002 0.00000 0.00005 0.00005 2.05107 R7 4.24521 0.00007 0.00000 -0.00415 -0.00415 4.24106 R8 2.05888 0.00005 0.00000 0.00004 0.00004 2.05892 R9 2.06338 -0.00003 0.00000 0.00002 0.00002 2.06340 R10 2.37287 -0.00009 0.00000 -0.00457 -0.00457 2.36830 R11 2.06004 0.00001 0.00000 0.00030 0.00030 2.06034 R12 2.06621 -0.00001 0.00000 -0.00008 -0.00008 2.06614 R13 2.06404 0.00001 0.00000 0.00000 0.00000 2.06405 R14 2.69319 -0.00013 0.00000 -0.00252 -0.00252 2.69067 R15 2.62472 0.00019 0.00000 -0.00006 -0.00006 2.62466 R16 2.09451 0.00001 0.00000 0.00180 0.00180 2.09631 R17 2.90083 0.00005 0.00000 -0.00171 -0.00171 2.89912 R18 2.09894 0.00006 0.00000 0.00002 0.00002 2.09897 R19 2.06795 -0.00000 0.00000 0.00025 0.00025 2.06820 R20 2.07220 0.00001 0.00000 -0.00008 -0.00008 2.07212 R21 2.06838 -0.00006 0.00000 -0.00044 -0.00044 2.06794 A1 2.03083 0.00018 0.00000 -0.00113 -0.00113 2.02969 A2 1.82415 -0.00010 0.00000 0.00390 0.00390 1.82805 A3 1.90888 -0.00008 0.00000 -0.00152 -0.00152 1.90737 A4 1.90209 -0.00001 0.00000 0.00022 0.00022 1.90230 A5 1.93817 -0.00003 0.00000 -0.00049 -0.00050 1.93768 A6 1.84771 0.00003 0.00000 -0.00067 -0.00067 1.84705 A7 2.07344 -0.00030 0.00000 -0.00072 -0.00072 2.07273 A8 1.99655 0.00016 0.00000 0.00165 0.00165 1.99820 A9 1.79689 0.00003 0.00000 -0.00302 -0.00302 1.79387 A10 2.01768 0.00009 0.00000 0.00019 0.00019 2.01787 A11 1.90619 0.00012 0.00000 0.00059 0.00058 1.90677 A12 1.58563 -0.00002 0.00000 0.00110 0.00110 1.58674 A13 1.99377 0.00005 0.00000 -0.00009 -0.00010 1.99367 A14 1.99249 -0.00012 0.00000 -0.00199 -0.00196 1.99053 A15 1.84244 -0.00001 0.00000 -0.00540 -0.00540 1.83704 A16 1.94297 0.00003 0.00000 0.00021 0.00020 1.94317 A17 1.83662 0.00004 0.00000 0.00102 0.00102 1.83763 A18 1.83790 0.00000 0.00000 0.00684 0.00683 1.84474 A19 1.94134 0.00003 0.00000 0.00024 0.00024 1.94158 A20 1.93754 0.00001 0.00000 -0.00011 -0.00011 1.93744 A21 1.92707 -0.00003 0.00000 0.00001 0.00001 1.92708 A22 1.88630 -0.00001 0.00000 0.00027 0.00027 1.88656 A23 1.89015 -0.00000 0.00000 -0.00045 -0.00045 1.88970 A24 1.87943 0.00001 0.00000 0.00003 0.00003 1.87946 A25 1.89385 -0.00055 0.00000 0.00216 0.00216 1.89601 A26 1.94601 -0.00018 0.00000 0.00595 0.00595 1.95196 A27 1.98185 0.00054 0.00000 -0.00230 -0.00230 1.97955 A28 1.94179 -0.00019 0.00000 -0.00238 -0.00239 1.93940 A29 1.87780 -0.00013 0.00000 -0.00085 -0.00085 1.87696 A30 1.83273 0.00005 0.00000 0.00015 0.00015 1.83288 A31 1.87579 -0.00013 0.00000 -0.00054 -0.00054 1.87524 A32 1.92885 0.00008 0.00000 0.00012 0.00012 1.92898 A33 1.94528 0.00003 0.00000 -0.00017 -0.00017 1.94511 A34 1.92928 -0.00010 0.00000 -0.00027 -0.00027 1.92902 A35 1.88871 -0.00003 0.00000 0.00066 0.00066 1.88937 A36 1.88243 0.00001 0.00000 0.00006 0.00006 1.88249 A37 1.88738 0.00000 0.00000 -0.00038 -0.00038 1.88700 A38 3.23208 0.00030 0.00000 -0.01135 -0.01134 3.22074 A39 3.17627 -0.00021 0.00000 -0.02488 -0.02488 3.15139 D1 -3.06710 0.00004 0.00000 0.01443 0.01443 -3.05267 D2 -0.58418 0.00001 0.00000 0.01619 0.01619 -0.56800 D3 1.10794 0.00004 0.00000 0.01645 0.01644 1.12438 D4 -0.96893 0.00007 0.00000 0.01686 0.01686 -0.95207 D5 1.51398 0.00004 0.00000 0.01862 0.01862 1.53261 D6 -3.07708 0.00007 0.00000 0.01888 0.01888 -3.05820 D7 1.00292 0.00002 0.00000 0.01736 0.01736 1.02028 D8 -2.79736 -0.00002 0.00000 0.01912 0.01912 -2.77823 D9 -1.10523 0.00002 0.00000 0.01938 0.01938 -1.08585 D10 -1.15005 0.00000 0.00000 0.00786 0.00786 -1.14218 D11 0.95109 0.00002 0.00000 0.00829 0.00829 0.95938 D12 3.03416 0.00000 0.00000 0.00826 0.00826 3.04242 D13 3.07729 0.00002 0.00000 0.00340 0.00340 3.08069 D14 -1.10475 0.00003 0.00000 0.00382 0.00382 -1.10093 D15 0.97832 0.00002 0.00000 0.00380 0.00380 0.98211 D16 1.04849 0.00000 0.00000 0.00436 0.00436 1.05286 D17 -3.13355 0.00002 0.00000 0.00479 0.00479 -3.12876 D18 -1.05048 0.00001 0.00000 0.00476 0.00476 -1.04572 D19 -3.04727 0.00006 0.00000 0.01224 0.01224 -3.03502 D20 -0.78325 0.00005 0.00000 0.01056 0.01055 -0.77270 D21 1.22678 -0.00001 0.00000 0.01444 0.01444 1.24122 D22 0.76069 0.00008 0.00000 0.00994 0.00994 0.77063 D23 3.02471 0.00006 0.00000 0.00825 0.00825 3.03296 D24 -1.24845 -0.00000 0.00000 0.01213 0.01214 -1.23631 D25 -0.99562 -0.00001 0.00000 0.00822 0.00821 -0.98741 D26 1.26839 -0.00002 0.00000 0.00653 0.00653 1.27491 D27 -3.00476 -0.00008 0.00000 0.01041 0.01041 -2.99435 D28 1.86597 0.00019 0.00000 0.34260 0.34265 2.20861 D29 -0.26034 0.00015 0.00000 0.35089 0.35089 0.09054 D30 -2.29260 0.00015 0.00000 0.34362 0.34358 -1.94902 D31 2.23457 -0.00028 0.00000 -0.26595 -0.26595 1.96861 D32 -1.92393 -0.00019 0.00000 -0.26425 -0.26426 -2.18819 D33 0.19494 -0.00011 0.00000 -0.26840 -0.26839 -0.07345 D34 1.04783 -0.00002 0.00000 -0.00329 -0.00328 1.04454 D35 -3.13440 0.00002 0.00000 -0.00249 -0.00249 -3.13688 D36 -1.03483 -0.00002 0.00000 -0.00327 -0.00327 -1.03809 D37 -3.07311 0.00002 0.00000 0.00217 0.00217 -3.07094 D38 -0.97215 0.00005 0.00000 0.00297 0.00297 -0.96918 D39 1.12742 0.00001 0.00000 0.00219 0.00219 1.12961 D40 -1.10754 -0.00004 0.00000 0.00168 0.00168 -1.10586 D41 0.99342 -0.00001 0.00000 0.00248 0.00248 0.99590 D42 3.09299 -0.00005 0.00000 0.00170 0.00170 3.09469 Item Value Threshold Converged? Maximum Force 0.000554 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.942864 0.001800 NO RMS Displacement 0.236407 0.001200 NO Predicted change in Energy=-2.624626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.290562 -0.056352 -0.139472 2 6 0 0.316270 -0.156426 1.234357 3 6 0 1.671044 -0.607110 1.358575 4 1 0 2.001604 -0.751943 2.386602 5 1 0 1.910420 -1.473421 0.738526 6 1 0 0.020812 0.635309 1.915462 7 6 0 -1.692540 0.542649 -0.217453 8 1 0 -2.422789 -0.094694 0.281800 9 1 0 -1.724190 1.528787 0.253660 10 1 0 -1.998165 0.662624 -1.259182 11 1 0 0.402327 0.580761 -0.705261 12 1 0 -0.255616 -1.036745 -0.621883 13 1 0 2.372844 0.331664 0.914938 14 8 0 3.260617 1.344585 0.453233 15 6 0 4.185952 1.613333 1.453537 16 1 0 5.209891 1.300349 1.163405 17 6 0 4.248710 3.095660 1.843898 18 1 0 3.275150 3.438010 2.208296 19 1 0 4.991403 3.271846 2.631121 20 1 0 4.517872 3.709202 0.978667 21 1 0 3.958642 1.035784 2.374666 22 17 0 -1.044412 -1.607331 2.273671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505212 0.000000 3 C 2.528908 1.433164 0.000000 4 H 3.481224 2.126655 1.089534 0.000000 5 H 2.761030 2.126415 1.091905 1.801388 0.000000 6 H 2.190457 1.085378 2.139392 2.463733 3.066356 7 C 1.526573 2.575223 3.888381 4.701464 4.237895 8 H 2.173784 2.900624 4.263975 4.943422 4.570141 9 H 2.173134 2.822266 4.160590 4.861349 4.739066 10 H 2.164853 3.499312 4.682731 5.593826 4.881656 11 H 1.098237 2.076769 2.698166 3.727385 2.928913 12 H 1.093212 2.132520 2.796215 3.771888 2.594824 13 H 2.890686 2.137699 1.253250 1.864891 1.871708 14 O 3.863262 3.395935 2.674977 3.117444 3.137767 15 C 5.036337 4.260813 3.356210 3.352091 3.900940 16 H 5.813183 5.106344 4.024913 4.000152 4.331377 17 C 5.871450 5.139230 4.537665 4.488658 5.250328 18 H 5.516963 4.756417 4.433755 4.382855 5.305174 19 H 6.830244 5.963294 5.262173 5.018921 5.965897 20 H 6.208918 5.715061 5.184527 5.311845 5.806553 21 H 5.056618 3.998568 2.994103 2.650681 3.628812 22 Cl 2.965988 2.244271 3.035052 3.165858 3.332512 6 7 8 9 10 6 H 0.000000 7 C 2.737423 0.000000 8 H 3.028686 1.090286 0.000000 9 H 2.570004 1.093352 1.767632 0.000000 10 H 3.762364 1.092246 1.768747 1.764651 0.000000 11 H 2.648909 2.151250 3.067868 2.518007 2.464933 12 H 3.051278 2.173200 2.529969 3.083057 2.516045 13 H 2.573967 4.225419 4.856001 4.319269 4.893062 14 O 3.624573 5.062281 5.865324 4.992201 5.572453 15 C 4.303289 6.204453 6.925733 6.031304 6.819530 16 H 5.285301 7.079860 7.809044 6.997235 7.630969 17 C 4.892195 6.787156 7.558268 6.376479 7.387301 18 H 4.304835 6.240618 6.975521 5.697292 6.894492 19 H 5.671885 7.761313 8.474854 7.334151 8.414069 20 H 5.527202 7.072975 7.945315 6.651555 7.533150 21 H 3.984691 6.236836 6.810341 6.085746 6.987679 22 Cl 2.508475 3.353830 2.855791 3.791804 4.306204 11 12 13 14 15 11 H 0.000000 12 H 1.748190 0.000000 13 H 2.563207 3.338138 0.000000 14 O 3.177319 4.380697 1.423841 0.000000 15 C 4.476877 5.572953 2.284759 1.388912 0.000000 16 H 5.207915 6.206531 3.008142 2.075082 1.109318 17 C 5.255244 6.591343 3.467205 2.444696 1.534149 18 H 4.990571 6.363934 3.483722 2.731828 2.174550 19 H 6.279570 7.528426 4.294974 3.384250 2.187721 20 H 5.436954 6.918957 4.001621 2.729136 2.174475 21 H 4.726560 5.570876 2.267454 2.067486 1.110725 22 Cl 3.969236 3.054832 4.157342 5.528207 6.196934 16 17 18 19 20 16 H 0.000000 17 C 2.147110 0.000000 18 H 3.066694 1.094444 0.000000 19 H 2.467535 1.096519 1.775364 0.000000 20 H 2.513084 1.094307 1.769150 1.773729 0.000000 21 H 1.761468 2.146844 2.503104 2.476355 3.067363 22 Cl 6.985957 7.093656 6.642165 7.769504 7.802664 21 22 21 H 0.000000 22 Cl 5.659223 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407674 1.225985 0.533681 2 6 0 0.894821 -0.067401 -0.040600 3 6 0 -0.047791 -0.833713 0.719800 4 1 0 -0.289680 -1.803265 0.285582 5 1 0 0.203289 -0.924116 1.778592 6 1 0 0.728041 -0.048727 -1.112924 7 6 0 2.314437 2.055495 -0.371924 8 1 0 3.251778 1.536762 -0.574486 9 1 0 1.828074 2.263909 -1.328707 10 1 0 2.547842 3.013781 0.097343 11 1 0 0.504611 1.806928 0.764132 12 1 0 1.888622 1.028454 1.495338 13 1 0 -1.115003 -0.177932 0.679225 14 8 0 -2.379486 0.476590 0.677284 15 6 0 -3.342580 -0.419966 0.232635 16 1 0 -4.057635 -0.689876 1.036644 17 6 0 -4.159311 0.102416 -0.956348 18 1 0 -3.504743 0.316722 -1.806890 19 1 0 -4.911824 -0.627616 -1.277489 20 1 0 -4.676470 1.029026 -0.689048 21 1 0 -2.881376 -1.381763 -0.077123 22 17 0 2.771580 -1.266583 -0.317172 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3274322 0.5273197 0.4698649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.0000759092 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.42D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998474 0.054014 -0.008323 0.007908 Ang= 6.33 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1458 954. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 6.83D-12 for 1433 1392. Error on total polarization charges = 0.02479 SCF Done: E(RB3LYP) = -772.718077851 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011124 0.000006097 0.000027069 2 6 0.000057651 -0.000215388 -0.000045361 3 6 -0.000479006 -0.000305066 -0.000133516 4 1 0.000036138 0.000114980 -0.000009673 5 1 0.000055656 -0.000077765 0.000101587 6 1 0.000016892 -0.000001335 -0.000019609 7 6 -0.000019896 -0.000025002 0.000018908 8 1 0.000002941 0.000000275 0.000029394 9 1 0.000000930 0.000011466 0.000006996 10 1 -0.000012021 0.000009453 0.000006368 11 1 0.000031540 0.000090238 -0.000011464 12 1 -0.000015280 0.000008860 -0.000026857 13 1 -0.000052453 0.000252170 0.000217673 14 8 0.000538542 0.000261359 0.000036909 15 6 0.000003870 -0.000291369 0.000243984 16 1 -0.000004419 0.000060388 -0.000095482 17 6 -0.000345974 0.000114098 -0.000258595 18 1 0.000036672 -0.000036545 -0.000007442 19 1 -0.000016809 -0.000059730 -0.000022167 20 1 0.000025894 0.000084529 -0.000023270 21 1 0.000169833 -0.000017484 -0.000013109 22 17 -0.000019578 0.000015771 -0.000022343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538542 RMS 0.000141255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772001 RMS 0.000160428 Search for a saddle point. Step number 36 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 28 31 32 33 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03795 0.00009 0.00101 0.00261 0.00300 Eigenvalues --- 0.00357 0.00744 0.01285 0.02616 0.03050 Eigenvalues --- 0.03272 0.03706 0.03841 0.04288 0.04412 Eigenvalues --- 0.04467 0.04487 0.04657 0.05000 0.05118 Eigenvalues --- 0.05484 0.06101 0.07405 0.07581 0.08136 Eigenvalues --- 0.08685 0.10103 0.10280 0.10993 0.11539 Eigenvalues --- 0.11613 0.11930 0.11990 0.12413 0.12471 Eigenvalues --- 0.14248 0.15706 0.15826 0.18297 0.18850 Eigenvalues --- 0.21146 0.23031 0.25298 0.26510 0.27066 Eigenvalues --- 0.27794 0.29910 0.31446 0.31868 0.31907 Eigenvalues --- 0.32258 0.32611 0.32669 0.32872 0.32904 Eigenvalues --- 0.33248 0.33673 0.34163 0.36893 0.39611 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68590 0.52200 0.38078 -0.12973 0.11289 D22 A9 A18 D26 D2 1 -0.10214 -0.07210 -0.07023 0.06869 0.06659 RFO step: Lambda0=8.901363912D-08 Lambda=-1.07182343D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11632587 RMS(Int)= 0.00745997 Iteration 2 RMS(Cart)= 0.01268992 RMS(Int)= 0.00003765 Iteration 3 RMS(Cart)= 0.00008196 RMS(Int)= 0.00000332 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84444 -0.00003 0.00000 -0.00070 -0.00070 2.84374 R2 2.88481 0.00003 0.00000 0.00020 0.00020 2.88500 R3 2.07537 0.00008 0.00000 0.00024 0.00024 2.07560 R4 2.06587 0.00000 0.00000 -0.00002 -0.00002 2.06585 R5 2.70829 -0.00004 0.00000 -0.00038 -0.00038 2.70791 R6 2.05107 -0.00002 0.00000 0.00015 0.00015 2.05122 R7 4.24106 -0.00001 0.00000 0.00222 0.00222 4.24328 R8 2.05892 -0.00002 0.00000 0.00011 0.00011 2.05903 R9 2.06340 0.00002 0.00000 -0.00007 -0.00007 2.06333 R10 2.36830 0.00043 0.00000 0.00406 0.00406 2.37236 R11 2.06034 0.00001 0.00000 -0.00009 -0.00009 2.06025 R12 2.06614 0.00002 0.00000 0.00013 0.00013 2.06626 R13 2.06405 -0.00000 0.00000 -0.00002 -0.00002 2.06402 R14 2.69067 0.00037 0.00000 -0.00045 -0.00045 2.69022 R15 2.62466 -0.00023 0.00000 -0.00069 -0.00069 2.62397 R16 2.09631 0.00001 0.00000 -0.00118 -0.00118 2.09513 R17 2.89912 -0.00001 0.00000 0.00184 0.00184 2.90096 R18 2.09897 -0.00004 0.00000 -0.00005 -0.00005 2.09892 R19 2.06820 -0.00005 0.00000 -0.00019 -0.00019 2.06801 R20 2.07212 -0.00003 0.00000 0.00022 0.00022 2.07234 R21 2.06794 0.00007 0.00000 -0.00003 -0.00003 2.06791 A1 2.02969 -0.00021 0.00000 -0.00122 -0.00123 2.02847 A2 1.82805 0.00005 0.00000 -0.00209 -0.00209 1.82597 A3 1.90737 0.00010 0.00000 0.00225 0.00225 1.90962 A4 1.90230 0.00004 0.00000 -0.00025 -0.00025 1.90205 A5 1.93768 0.00004 0.00000 0.00088 0.00088 1.93856 A6 1.84705 -0.00002 0.00000 0.00035 0.00035 1.84739 A7 2.07273 0.00036 0.00000 0.00358 0.00358 2.07631 A8 1.99820 -0.00020 0.00000 -0.00266 -0.00266 1.99554 A9 1.79387 -0.00010 0.00000 0.00091 0.00091 1.79478 A10 2.01787 -0.00015 0.00000 -0.00236 -0.00236 2.01551 A11 1.90677 -0.00004 0.00000 -0.00024 -0.00024 1.90653 A12 1.58674 0.00005 0.00000 0.00081 0.00081 1.58755 A13 1.99367 -0.00010 0.00000 -0.00225 -0.00226 1.99141 A14 1.99053 0.00017 0.00000 0.00294 0.00293 1.99346 A15 1.83704 0.00006 0.00000 -0.00215 -0.00216 1.83489 A16 1.94317 -0.00004 0.00000 -0.00003 -0.00002 1.94315 A17 1.83763 -0.00005 0.00000 0.00183 0.00183 1.83947 A18 1.84474 -0.00004 0.00000 -0.00042 -0.00041 1.84433 A19 1.94158 -0.00001 0.00000 -0.00002 -0.00002 1.94156 A20 1.93744 -0.00001 0.00000 -0.00047 -0.00047 1.93697 A21 1.92708 0.00004 0.00000 0.00050 0.00050 1.92758 A22 1.88656 -0.00000 0.00000 -0.00025 -0.00025 1.88631 A23 1.88970 0.00000 0.00000 0.00041 0.00041 1.89011 A24 1.87946 -0.00001 0.00000 -0.00016 -0.00016 1.87930 A25 1.89601 0.00077 0.00000 0.01169 0.01169 1.90770 A26 1.95196 0.00016 0.00000 -0.00440 -0.00440 1.94756 A27 1.97955 -0.00076 0.00000 -0.00095 -0.00095 1.97860 A28 1.93940 0.00034 0.00000 0.00235 0.00236 1.94176 A29 1.87696 0.00023 0.00000 0.00207 0.00207 1.87903 A30 1.83288 -0.00008 0.00000 0.00020 0.00020 1.83307 A31 1.87524 0.00017 0.00000 0.00098 0.00098 1.87623 A32 1.92898 -0.00003 0.00000 -0.00032 -0.00032 1.92866 A33 1.94511 -0.00010 0.00000 0.00040 0.00040 1.94551 A34 1.92902 0.00010 0.00000 -0.00036 -0.00036 1.92866 A35 1.88937 0.00004 0.00000 -0.00022 -0.00022 1.88915 A36 1.88249 -0.00001 0.00000 0.00016 0.00016 1.88265 A37 1.88700 -0.00000 0.00000 0.00035 0.00035 1.88735 A38 3.22074 -0.00036 0.00000 -0.00411 -0.00412 3.21662 A39 3.15139 0.00038 0.00000 0.01942 0.01942 3.17080 D1 -3.05267 0.00003 0.00000 -0.00355 -0.00355 -3.05622 D2 -0.56800 -0.00000 0.00000 -0.00666 -0.00666 -0.57466 D3 1.12438 -0.00005 0.00000 -0.00606 -0.00606 1.11833 D4 -0.95207 0.00000 0.00000 -0.00610 -0.00610 -0.95817 D5 1.53261 -0.00003 0.00000 -0.00922 -0.00922 1.52339 D6 -3.05820 -0.00008 0.00000 -0.00861 -0.00861 -3.06681 D7 1.02028 0.00005 0.00000 -0.00575 -0.00575 1.01453 D8 -2.77823 0.00002 0.00000 -0.00887 -0.00887 -2.78710 D9 -1.08585 -0.00003 0.00000 -0.00826 -0.00826 -1.09412 D10 -1.14218 0.00000 0.00000 0.00419 0.00419 -1.13800 D11 0.95938 -0.00002 0.00000 0.00353 0.00353 0.96292 D12 3.04242 -0.00002 0.00000 0.00335 0.00335 3.04578 D13 3.08069 0.00004 0.00000 0.00787 0.00787 3.08856 D14 -1.10093 0.00002 0.00000 0.00721 0.00721 -1.09372 D15 0.98211 0.00002 0.00000 0.00703 0.00703 0.98915 D16 1.05286 0.00001 0.00000 0.00709 0.00709 1.05994 D17 -3.12876 -0.00001 0.00000 0.00643 0.00643 -3.12233 D18 -1.04572 -0.00001 0.00000 0.00625 0.00625 -1.03947 D19 -3.03502 -0.00012 0.00000 -0.01188 -0.01188 -3.04690 D20 -0.77270 -0.00012 0.00000 -0.01126 -0.01126 -0.78396 D21 1.24122 -0.00004 0.00000 -0.01160 -0.01160 1.22962 D22 0.77063 -0.00007 0.00000 -0.00865 -0.00865 0.76198 D23 3.03296 -0.00007 0.00000 -0.00804 -0.00803 3.02492 D24 -1.23631 0.00001 0.00000 -0.00837 -0.00838 -1.24468 D25 -0.98741 -0.00004 0.00000 -0.00843 -0.00843 -0.99584 D26 1.27491 -0.00004 0.00000 -0.00782 -0.00782 1.26710 D27 -2.99435 0.00004 0.00000 -0.00816 -0.00816 -3.00251 D28 2.20861 -0.00010 0.00000 0.08408 0.08408 2.29269 D29 0.09054 -0.00006 0.00000 0.08235 0.08234 0.17288 D30 -1.94902 -0.00004 0.00000 0.08195 0.08197 -1.86705 D31 1.96861 0.00028 0.00000 0.19758 0.19757 2.16619 D32 -2.18819 0.00013 0.00000 0.19627 0.19627 -1.99192 D33 -0.07345 0.00006 0.00000 0.19862 0.19862 0.12517 D34 1.04454 0.00009 0.00000 0.00212 0.00212 1.04666 D35 -3.13688 0.00005 0.00000 0.00188 0.00188 -3.13500 D36 -1.03809 0.00005 0.00000 0.00235 0.00235 -1.03575 D37 -3.07094 -0.00006 0.00000 -0.00264 -0.00264 -3.07358 D38 -0.96918 -0.00009 0.00000 -0.00287 -0.00287 -0.97205 D39 1.12961 -0.00009 0.00000 -0.00241 -0.00241 1.12720 D40 -1.10586 0.00004 0.00000 -0.00097 -0.00097 -1.10683 D41 0.99590 0.00000 0.00000 -0.00120 -0.00120 0.99470 D42 3.09469 0.00000 0.00000 -0.00074 -0.00074 3.09395 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.426297 0.001800 NO RMS Displacement 0.121302 0.001200 NO Predicted change in Energy=-6.104440D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279782 -0.064544 -0.136967 2 6 0 0.302408 -0.108233 1.250006 3 6 0 1.653181 -0.554629 1.421840 4 1 0 1.963313 -0.643760 2.462554 5 1 0 1.903525 -1.453245 0.854393 6 1 0 -0.002412 0.714416 1.889185 7 6 0 -1.680889 0.528747 -0.262062 8 1 0 -2.418142 -0.087151 0.253443 9 1 0 -1.719912 1.534206 0.165832 10 1 0 -1.970990 0.603824 -1.312385 11 1 0 0.422415 0.553061 -0.713061 12 1 0 -0.234233 -1.062138 -0.581743 13 1 0 2.364566 0.360312 0.939308 14 8 0 3.261609 1.334230 0.416388 15 6 0 4.249581 1.599341 1.355369 16 1 0 5.263561 1.435935 0.937818 17 6 0 4.197822 3.031454 1.905802 18 1 0 3.236162 3.220443 2.392707 19 1 0 4.994260 3.208875 2.638479 20 1 0 4.312396 3.757910 1.095488 21 1 0 4.179252 0.906286 2.220460 22 17 0 -1.082407 -1.508797 2.328307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504842 0.000000 3 C 2.531088 1.432963 0.000000 4 H 3.482022 2.125010 1.089593 0.000000 5 H 2.770940 2.128177 1.091869 1.801395 0.000000 6 H 2.188380 1.085458 2.137727 2.457126 3.066292 7 C 1.526677 2.574016 3.889119 4.698777 4.245324 8 H 2.173825 2.897409 4.261380 4.938333 4.572107 9 H 2.172939 2.821847 4.161555 4.856399 4.746395 10 H 2.165296 3.498745 4.685362 5.593333 4.892680 11 H 1.098363 2.074932 2.701771 3.727101 2.945482 12 H 1.093203 2.133828 2.798972 3.777830 2.604892 13 H 2.886425 2.137420 1.255397 1.868005 1.873168 14 O 3.847625 3.395951 2.676894 3.128069 3.131494 15 C 5.050813 4.301986 3.374211 3.388861 3.882427 16 H 5.842538 5.205281 4.151080 4.188268 4.432173 17 C 5.814383 5.045984 4.423732 4.337072 5.146045 18 H 5.436199 4.581786 4.207087 4.069040 5.097616 19 H 6.799551 5.911390 5.177546 4.905138 5.871198 20 H 6.100672 5.572337 5.076999 5.173176 5.746035 21 H 5.136434 4.123220 3.025409 2.715076 3.551402 22 Cl 2.967768 2.245446 3.035715 3.169026 3.330360 6 7 8 9 10 6 H 0.000000 7 C 2.734889 0.000000 8 H 3.025544 1.090237 0.000000 9 H 2.567451 1.093418 1.767483 0.000000 10 H 3.759998 1.092234 1.768957 1.764589 0.000000 11 H 2.641628 2.151250 3.068023 2.514888 2.467823 12 H 3.052110 2.173919 2.533297 3.083360 2.515073 13 H 2.574926 4.223430 4.852312 4.319636 4.891469 14 O 3.634162 5.053452 5.857170 4.991825 5.558978 15 C 4.375785 6.239609 6.965416 6.087206 6.841306 16 H 5.399644 7.105496 7.861089 7.026700 7.621978 17 C 4.796968 6.747030 7.498464 6.347348 7.369149 18 H 4.125781 6.202453 6.891138 5.689028 6.905711 19 H 5.634758 7.755890 8.455524 7.348374 8.420827 20 H 5.339511 6.941894 7.797029 6.495987 7.431490 21 H 4.199151 6.375476 6.955694 6.278209 7.099151 22 Cl 2.510358 3.349593 2.847864 3.787159 4.302021 11 12 13 14 15 11 H 0.000000 12 H 1.748513 0.000000 13 H 2.557231 3.330273 0.000000 14 O 3.153871 4.354280 1.423604 0.000000 15 C 4.474406 5.562415 2.293814 1.388546 0.000000 16 H 5.190526 6.226971 3.092109 2.071243 1.108696 17 C 5.220592 6.525986 3.380819 2.444467 1.535123 18 H 4.967686 6.263506 3.324515 2.732085 2.175099 19 H 6.260027 7.479875 4.232822 3.384385 2.188953 20 H 5.354798 6.835042 3.919452 2.727554 2.175063 21 H 4.779554 5.586223 2.287471 2.068787 1.110699 22 Cl 3.970600 3.063869 4.159869 5.532514 6.247978 16 17 18 19 20 16 H 0.000000 17 C 2.149064 0.000000 18 H 3.067820 1.094341 0.000000 19 H 2.471455 1.096634 1.775231 0.000000 20 H 2.514188 1.094292 1.769160 1.774035 0.000000 21 H 1.761086 2.148416 2.504877 2.478082 3.068395 22 Cl 7.132757 6.976619 6.404678 7.699255 7.639499 21 22 21 H 0.000000 22 Cl 5.790450 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405509 1.234375 0.506261 2 6 0 0.886151 -0.065323 -0.046550 3 6 0 -0.075084 -0.807990 0.713619 4 1 0 -0.326772 -1.778142 0.286218 5 1 0 0.162027 -0.891472 1.776157 6 1 0 0.732030 -0.064633 -1.121010 7 6 0 2.337301 2.030341 -0.404203 8 1 0 3.269150 1.493226 -0.582479 9 1 0 1.867114 2.224550 -1.372073 10 1 0 2.578682 2.995368 0.046831 11 1 0 0.504827 1.830796 0.704894 12 1 0 1.866563 1.056114 1.481323 13 1 0 -1.132055 -0.133245 0.654017 14 8 0 -2.378671 0.554212 0.653166 15 6 0 -3.392084 -0.333386 0.316679 16 1 0 -4.184620 -0.360362 1.091511 17 6 0 -4.063677 -0.010255 -1.025390 18 1 0 -3.330955 -0.040031 -1.837680 19 1 0 -4.862209 -0.725295 -1.257060 20 1 0 -4.500396 0.992882 -1.003759 21 1 0 -3.011630 -1.375214 0.257488 22 17 0 2.753465 -1.290871 -0.277188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3104088 0.5314587 0.4737570 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.3367088557 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.47D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999739 0.022500 0.002986 0.002742 Ang= 2.62 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9335088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1392. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 997 11. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 4.44D-15 for 1422 1392. Error on total polarization charges = 0.02477 SCF Done: E(RB3LYP) = -772.718091309 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067658 0.000001037 -0.000005760 2 6 0.000157771 0.000028981 0.000112724 3 6 -0.000104016 -0.000032837 -0.000085277 4 1 0.000132940 0.000005546 -0.000021525 5 1 -0.000080346 -0.000004540 0.000025321 6 1 -0.000046578 -0.000026811 0.000040091 7 6 0.000007479 0.000029790 -0.000016457 8 1 -0.000002941 -0.000029518 -0.000011690 9 1 0.000001037 -0.000022720 0.000005617 10 1 0.000011941 -0.000003324 -0.000003725 11 1 -0.000058959 0.000007958 -0.000117081 12 1 -0.000038707 -0.000034231 0.000027041 13 1 0.000081543 0.000077397 0.000061588 14 8 -0.000268347 -0.000093906 -0.000231032 15 6 -0.000127448 0.000184044 0.000133616 16 1 -0.000014767 0.000066556 0.000103112 17 6 0.000230597 -0.000223925 0.000148983 18 1 0.000031299 -0.000005943 0.000008307 19 1 -0.000031202 0.000025111 0.000002210 20 1 0.000012945 0.000062222 -0.000123112 21 1 0.000027423 0.000027753 -0.000005450 22 17 0.000010676 -0.000038641 -0.000047502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268347 RMS 0.000087239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377199 RMS 0.000083584 Search for a saddle point. Step number 37 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 12 27 28 29 31 32 33 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03800 -0.00066 0.00132 0.00258 0.00304 Eigenvalues --- 0.00345 0.00723 0.01283 0.02603 0.03052 Eigenvalues --- 0.03272 0.03706 0.03838 0.04287 0.04410 Eigenvalues --- 0.04467 0.04487 0.04658 0.05002 0.05120 Eigenvalues --- 0.05495 0.06100 0.07404 0.07604 0.08109 Eigenvalues --- 0.08683 0.10102 0.10274 0.10987 0.11540 Eigenvalues --- 0.11608 0.11928 0.11990 0.12410 0.12473 Eigenvalues --- 0.14245 0.15706 0.15830 0.18299 0.18851 Eigenvalues --- 0.21146 0.23028 0.25295 0.26510 0.27063 Eigenvalues --- 0.27797 0.29911 0.31448 0.31868 0.31907 Eigenvalues --- 0.32258 0.32611 0.32669 0.32869 0.32905 Eigenvalues --- 0.33248 0.33673 0.34163 0.36894 0.39602 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68556 -0.52230 -0.38074 0.12985 -0.11381 D22 A9 D26 A18 D8 1 0.10170 0.07220 -0.06958 0.06948 -0.06796 RFO step: Lambda0=1.561610261D-07 Lambda=-6.65362516D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12127710 RMS(Int)= 0.04136900 Iteration 2 RMS(Cart)= 0.12648550 RMS(Int)= 0.00898231 Iteration 3 RMS(Cart)= 0.02580294 RMS(Int)= 0.00024613 Iteration 4 RMS(Cart)= 0.00050372 RMS(Int)= 0.00000181 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84374 0.00013 0.00000 0.00152 0.00152 2.84526 R2 2.88500 -0.00002 0.00000 0.00048 0.00048 2.88548 R3 2.07560 0.00003 0.00000 -0.00032 -0.00032 2.07528 R4 2.06585 0.00002 0.00000 0.00002 0.00002 2.06588 R5 2.70791 -0.00010 0.00000 0.00048 0.00048 2.70839 R6 2.05122 0.00002 0.00000 0.00029 0.00029 2.05151 R7 4.24328 -0.00001 0.00000 -0.00559 -0.00559 4.23768 R8 2.05903 0.00002 0.00000 0.00060 0.00060 2.05963 R9 2.06333 -0.00003 0.00000 -0.00026 -0.00026 2.06307 R10 2.37236 0.00000 0.00000 -0.00051 -0.00051 2.37185 R11 2.06025 0.00001 0.00000 0.00029 0.00029 2.06054 R12 2.06626 -0.00002 0.00000 -0.00002 -0.00002 2.06624 R13 2.06402 0.00000 0.00000 -0.00002 -0.00002 2.06400 R14 2.69022 -0.00008 0.00000 -0.00189 -0.00189 2.68833 R15 2.62397 0.00030 0.00000 0.00076 0.00076 2.62473 R16 2.09513 -0.00006 0.00000 0.00008 0.00008 2.09521 R17 2.90096 -0.00015 0.00000 -0.00046 -0.00046 2.90050 R18 2.09892 -0.00002 0.00000 -0.00027 -0.00027 2.09865 R19 2.06801 -0.00003 0.00000 -0.00026 -0.00026 2.06774 R20 2.07234 -0.00002 0.00000 -0.00009 -0.00009 2.07225 R21 2.06791 0.00014 0.00000 0.00066 0.00066 2.06857 A1 2.02847 0.00006 0.00000 -0.00314 -0.00314 2.02533 A2 1.82597 0.00009 0.00000 0.00528 0.00528 1.83125 A3 1.90962 -0.00005 0.00000 -0.00025 -0.00026 1.90936 A4 1.90205 -0.00009 0.00000 -0.00095 -0.00095 1.90111 A5 1.93856 -0.00002 0.00000 -0.00065 -0.00066 1.93790 A6 1.84739 0.00001 0.00000 0.00034 0.00034 1.84773 A7 2.07631 -0.00012 0.00000 0.00154 0.00154 2.07785 A8 1.99554 0.00007 0.00000 -0.00034 -0.00034 1.99520 A9 1.79478 -0.00003 0.00000 -0.00466 -0.00466 1.79012 A10 2.01551 0.00006 0.00000 -0.00081 -0.00081 2.01470 A11 1.90653 0.00004 0.00000 0.00096 0.00096 1.90748 A12 1.58755 -0.00000 0.00000 0.00318 0.00318 1.59073 A13 1.99141 0.00015 0.00000 -0.00062 -0.00062 1.99079 A14 1.99346 -0.00015 0.00000 -0.00070 -0.00069 1.99277 A15 1.83489 0.00006 0.00000 -0.00352 -0.00352 1.83136 A16 1.94315 -0.00001 0.00000 -0.00127 -0.00128 1.94187 A17 1.83947 -0.00012 0.00000 -0.00105 -0.00105 1.83842 A18 1.84433 0.00006 0.00000 0.00778 0.00778 1.85211 A19 1.94156 -0.00000 0.00000 0.00022 0.00022 1.94178 A20 1.93697 0.00000 0.00000 -0.00056 -0.00056 1.93641 A21 1.92758 -0.00002 0.00000 0.00035 0.00035 1.92794 A22 1.88631 0.00001 0.00000 0.00006 0.00006 1.88637 A23 1.89011 0.00001 0.00000 0.00001 0.00001 1.89012 A24 1.87930 0.00001 0.00000 -0.00009 -0.00009 1.87921 A25 1.90770 -0.00021 0.00000 0.00762 0.00762 1.91532 A26 1.94756 -0.00003 0.00000 0.00076 0.00076 1.94832 A27 1.97860 0.00038 0.00000 0.00193 0.00193 1.98053 A28 1.94176 -0.00011 0.00000 -0.00010 -0.00011 1.94165 A29 1.87903 -0.00025 0.00000 -0.00384 -0.00384 1.87519 A30 1.83307 0.00003 0.00000 -0.00103 -0.00103 1.83204 A31 1.87623 -0.00004 0.00000 0.00201 0.00201 1.87823 A32 1.92866 0.00001 0.00000 0.00292 0.00292 1.93157 A33 1.94551 0.00005 0.00000 -0.00026 -0.00026 1.94524 A34 1.92866 -0.00008 0.00000 -0.00263 -0.00263 1.92603 A35 1.88915 -0.00003 0.00000 -0.00023 -0.00023 1.88892 A36 1.88265 0.00003 0.00000 0.00034 0.00034 1.88299 A37 1.88735 0.00001 0.00000 -0.00013 -0.00013 1.88721 A38 3.21662 0.00017 0.00000 0.00052 0.00052 3.21714 A39 3.17080 0.00008 0.00000 0.00453 0.00453 3.17533 D1 -3.05622 -0.00002 0.00000 0.01858 0.01858 -3.03763 D2 -0.57466 0.00002 0.00000 0.01882 0.01882 -0.55584 D3 1.11833 0.00003 0.00000 0.02007 0.02007 1.13840 D4 -0.95817 -0.00004 0.00000 0.01935 0.01934 -0.93882 D5 1.52339 0.00001 0.00000 0.01958 0.01958 1.54297 D6 -3.06681 0.00001 0.00000 0.02083 0.02083 -3.04598 D7 1.01453 -0.00000 0.00000 0.02223 0.02223 1.03676 D8 -2.78710 0.00004 0.00000 0.02247 0.02247 -2.76464 D9 -1.09412 0.00004 0.00000 0.02372 0.02372 -1.07040 D10 -1.13800 0.00003 0.00000 0.00689 0.00689 -1.13111 D11 0.96292 0.00004 0.00000 0.00674 0.00674 0.96965 D12 3.04578 0.00004 0.00000 0.00650 0.00650 3.05227 D13 3.08856 -0.00006 0.00000 0.00281 0.00281 3.09137 D14 -1.09372 -0.00005 0.00000 0.00266 0.00266 -1.09105 D15 0.98915 -0.00005 0.00000 0.00243 0.00243 0.99157 D16 1.05994 -0.00001 0.00000 0.00335 0.00335 1.06329 D17 -3.12233 0.00000 0.00000 0.00320 0.00320 -3.11913 D18 -1.03947 0.00000 0.00000 0.00296 0.00296 -1.03651 D19 -3.04690 0.00004 0.00000 -0.00453 -0.00453 -3.05143 D20 -0.78396 0.00003 0.00000 -0.00763 -0.00763 -0.79159 D21 1.22962 0.00007 0.00000 -0.00077 -0.00077 1.22885 D22 0.76198 -0.00001 0.00000 -0.00495 -0.00494 0.75704 D23 3.02492 -0.00001 0.00000 -0.00805 -0.00804 3.01688 D24 -1.24468 0.00002 0.00000 -0.00119 -0.00119 -1.24587 D25 -0.99584 -0.00005 0.00000 -0.00891 -0.00891 -1.00475 D26 1.26710 -0.00006 0.00000 -0.01201 -0.01201 1.25509 D27 -3.00251 -0.00002 0.00000 -0.00515 -0.00516 -3.00766 D28 2.29269 0.00012 0.00000 0.43321 0.43322 2.72591 D29 0.17288 -0.00004 0.00000 0.43497 0.43498 0.60785 D30 -1.86705 0.00003 0.00000 0.43397 0.43396 -1.43309 D31 2.16619 -0.00010 0.00000 -0.00387 -0.00387 2.16231 D32 -1.99192 -0.00018 0.00000 -0.00693 -0.00693 -1.99884 D33 0.12517 -0.00005 0.00000 -0.00300 -0.00300 0.12217 D34 1.04666 0.00001 0.00000 0.00564 0.00564 1.05231 D35 -3.13500 0.00002 0.00000 0.00715 0.00715 -3.12784 D36 -1.03575 0.00002 0.00000 0.00504 0.00504 -1.03070 D37 -3.07358 0.00004 0.00000 0.00510 0.00509 -3.06848 D38 -0.97205 0.00005 0.00000 0.00661 0.00661 -0.96545 D39 1.12720 0.00005 0.00000 0.00449 0.00450 1.13169 D40 -1.10683 -0.00007 0.00000 0.00304 0.00304 -1.10379 D41 0.99470 -0.00006 0.00000 0.00455 0.00455 0.99925 D42 3.09395 -0.00006 0.00000 0.00244 0.00244 3.09639 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.806630 0.001800 NO RMS Displacement 0.267863 0.001200 NO Predicted change in Energy=-2.359100D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.304029 -0.122750 -0.154098 2 6 0 0.189428 -0.049812 1.266520 3 6 0 1.562675 -0.353150 1.542720 4 1 0 1.811124 -0.361957 2.603899 5 1 0 1.931779 -1.250467 1.042257 6 1 0 -0.233509 0.765436 1.845354 7 6 0 -1.736854 0.348795 -0.391124 8 1 0 -2.454267 -0.294619 0.119061 9 1 0 -1.877679 1.369976 -0.026579 10 1 0 -1.969224 0.342731 -1.458324 11 1 0 0.380978 0.518511 -0.724692 12 1 0 -0.155528 -1.135314 -0.538521 13 1 0 2.209689 0.607097 1.058319 14 8 0 3.039771 1.638479 0.537728 15 6 0 4.244037 1.665351 1.229242 16 1 0 5.110399 1.559492 0.545496 17 6 0 4.453824 2.950317 2.042076 18 1 0 3.663013 3.068286 2.789057 19 1 0 5.418950 2.942551 2.562629 20 1 0 4.428483 3.825132 1.384587 21 1 0 4.325071 0.807496 1.929856 22 17 0 -1.122848 -1.535039 2.315698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505648 0.000000 3 C 2.533152 1.433216 0.000000 4 H 3.483911 2.125068 1.089910 0.000000 5 H 2.775221 2.127828 1.091732 1.800759 0.000000 6 H 2.188985 1.085612 2.137544 2.454980 3.065501 7 C 1.526932 2.572398 3.888364 4.697177 4.251010 8 H 2.174322 2.892355 4.262165 4.936852 4.582939 9 H 2.172755 2.821495 4.155466 4.850389 4.745640 10 H 2.165768 3.498377 4.686665 5.593681 4.899899 11 H 1.098193 2.079569 2.701362 3.728277 2.942171 12 H 1.093216 2.134358 2.809905 3.786898 2.620872 13 H 2.884686 2.134557 1.255128 1.867281 1.878307 14 O 3.842076 3.392037 2.675519 3.127360 3.134996 15 C 5.078961 4.402616 3.370803 3.452350 3.726056 16 H 5.712741 5.227398 4.151987 4.337534 4.271565 17 C 6.074874 5.271369 4.418256 4.274420 5.000693 18 H 5.880671 4.909832 4.203688 3.902607 4.969920 19 H 7.037696 6.162957 5.174236 4.892636 5.661563 20 H 6.352165 5.744451 5.069112 5.086158 5.666782 21 H 5.161085 4.275341 3.021226 2.853399 3.278856 22 Cl 2.960560 2.242486 3.034204 3.172913 3.321653 6 7 8 9 10 6 H 0.000000 7 C 2.726806 0.000000 8 H 3.005923 1.090389 0.000000 9 H 2.563767 1.093405 1.767636 0.000000 10 H 3.755752 1.092222 1.769074 1.764513 0.000000 11 H 2.653997 2.150648 3.067851 2.512745 2.468312 12 H 3.049884 2.173683 2.534439 3.082916 2.513991 13 H 2.571714 4.212222 4.842291 4.297158 4.885355 14 O 3.631315 5.034103 5.839229 4.957000 5.545558 15 C 4.608455 6.334822 7.066913 6.256177 6.897605 16 H 5.556753 7.016262 7.800240 7.014016 7.457672 17 C 5.175277 7.142330 7.870789 6.845783 7.765813 18 H 4.623481 6.831380 7.473896 6.442929 7.562472 19 H 6.099558 8.164421 8.856514 7.900493 8.804104 20 H 5.595374 7.297223 8.120723 6.912805 7.819202 21 H 4.559557 6.507250 7.103032 6.528257 7.163374 22 Cl 2.510843 3.354506 2.852461 3.807248 4.299490 11 12 13 14 15 11 H 0.000000 12 H 1.748610 0.000000 13 H 2.555613 3.343673 0.000000 14 O 3.149160 4.366025 1.422602 0.000000 15 C 4.478429 5.506803 2.299497 1.388947 0.000000 16 H 5.006440 6.013906 3.095829 2.072149 1.108737 17 C 5.491517 6.678173 3.390368 2.446126 1.534877 18 H 5.442383 6.582118 3.341415 2.738843 2.176887 19 H 6.485647 7.571058 4.244602 3.385458 2.188511 20 H 5.636053 7.022644 3.922403 2.725279 2.173202 21 H 4.762983 5.472035 2.296645 2.068949 1.110559 22 Cl 3.965164 3.040074 4.156388 5.528091 6.342424 16 17 18 19 20 16 H 0.000000 17 C 2.145981 0.000000 18 H 3.066749 1.094203 0.000000 19 H 2.465133 1.096588 1.774935 0.000000 20 H 2.510419 1.094639 1.769546 1.774191 0.000000 21 H 1.760310 2.149617 2.507532 2.481014 3.068246 22 Cl 7.180746 7.161883 6.657262 7.931262 7.772752 21 22 21 H 0.000000 22 Cl 5.942741 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.466016 1.235128 0.448377 2 6 0 0.937165 -0.055050 -0.119717 3 6 0 -0.116971 -0.738769 0.569800 4 1 0 -0.376425 -1.705440 0.138367 5 1 0 0.029494 -0.813422 1.649084 6 1 0 0.874468 -0.073883 -1.203354 7 6 0 2.486838 1.977419 -0.410954 8 1 0 3.404615 1.399321 -0.522473 9 1 0 2.087156 2.175541 -1.409222 10 1 0 2.739970 2.938694 0.041618 11 1 0 0.580169 1.871074 0.578284 12 1 0 1.855676 1.056331 1.454021 13 1 0 -1.131613 -0.018603 0.404844 14 8 0 -2.338675 0.725115 0.287877 15 6 0 -3.428442 -0.121382 0.446063 16 1 0 -4.096817 0.220905 1.261790 17 6 0 -4.283281 -0.260925 -0.821070 18 1 0 -3.689333 -0.668406 -1.644760 19 1 0 -5.140616 -0.924293 -0.655470 20 1 0 -4.664319 0.716745 -1.132847 21 1 0 -3.106086 -1.140365 0.747895 22 17 0 2.763242 -1.356096 -0.157987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4314390 0.5147602 0.4528969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.8039442799 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.52D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998880 0.046685 -0.002313 0.007290 Ang= 5.42 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1482 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1354 704. Error on total polarization charges = 0.02469 SCF Done: E(RB3LYP) = -772.718204872 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066467 0.000041874 0.000020265 2 6 -0.000043912 0.000177703 -0.000097157 3 6 -0.000438060 0.000127119 0.000175890 4 1 0.000020833 -0.000049688 -0.000091623 5 1 0.000132309 0.000059592 -0.000174798 6 1 -0.000027874 -0.000100493 -0.000023706 7 6 0.000024387 -0.000088472 0.000027773 8 1 0.000067616 0.000014046 -0.000081336 9 1 -0.000016144 -0.000014041 0.000006187 10 1 -0.000004336 -0.000021304 0.000000772 11 1 0.000099099 -0.000065216 0.000119385 12 1 0.000069537 0.000034064 -0.000020026 13 1 0.000497549 -0.000416949 0.000051111 14 8 0.000034800 0.000476833 -0.000401300 15 6 -0.000115142 0.000032063 0.000075666 16 1 -0.000110045 -0.000157207 -0.000105881 17 6 0.000178987 0.000047343 -0.000129308 18 1 -0.000125487 -0.000059317 0.000008971 19 1 -0.000030791 -0.000008102 0.000021853 20 1 0.000057836 -0.000012737 0.000150176 21 1 -0.000067832 0.000027560 0.000155747 22 17 -0.000136864 -0.000044672 0.000311340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497549 RMS 0.000153049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209808 RMS 0.000181343 Search for a saddle point. Step number 38 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 11 12 14 15 16 23 27 30 31 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03800 0.00004 0.00120 0.00209 0.00275 Eigenvalues --- 0.00332 0.00705 0.01317 0.02617 0.03052 Eigenvalues --- 0.03271 0.03709 0.03841 0.04288 0.04411 Eigenvalues --- 0.04467 0.04488 0.04639 0.05007 0.05119 Eigenvalues --- 0.05483 0.06106 0.07406 0.07533 0.08093 Eigenvalues --- 0.08682 0.10103 0.10262 0.11009 0.11496 Eigenvalues --- 0.11601 0.11933 0.11989 0.12429 0.12466 Eigenvalues --- 0.14244 0.15706 0.15830 0.18275 0.18866 Eigenvalues --- 0.21147 0.23081 0.25300 0.26510 0.27066 Eigenvalues --- 0.27795 0.29910 0.31447 0.31869 0.31908 Eigenvalues --- 0.32258 0.32611 0.32668 0.32868 0.32904 Eigenvalues --- 0.33248 0.33673 0.34163 0.36896 0.39597 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68581 -0.52203 -0.38071 0.12980 -0.11483 D22 A9 D26 A18 D2 1 0.10066 0.07208 -0.07058 0.06916 -0.06602 RFO step: Lambda0=1.671258167D-09 Lambda=-5.16362600D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04374825 RMS(Int)= 0.00054099 Iteration 2 RMS(Cart)= 0.00103138 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84526 -0.00012 0.00000 -0.00179 -0.00179 2.84347 R2 2.88548 -0.00009 0.00000 -0.00055 -0.00055 2.88494 R3 2.07528 -0.00003 0.00000 0.00052 0.00052 2.07580 R4 2.06588 -0.00002 0.00000 0.00002 0.00002 2.06590 R5 2.70839 -0.00003 0.00000 -0.00065 -0.00065 2.70773 R6 2.05151 -0.00008 0.00000 -0.00046 -0.00046 2.05105 R7 4.23768 0.00026 0.00000 0.01063 0.01063 4.24831 R8 2.05963 -0.00009 0.00000 -0.00040 -0.00040 2.05924 R9 2.06307 0.00008 0.00000 0.00030 0.00030 2.06338 R10 2.37185 0.00016 0.00000 -0.00288 -0.00288 2.36897 R11 2.06054 -0.00009 0.00000 -0.00030 -0.00030 2.06024 R12 2.06624 -0.00000 0.00000 -0.00002 -0.00002 2.06621 R13 2.06400 -0.00000 0.00000 -0.00003 -0.00003 2.06397 R14 2.68833 0.00021 0.00000 0.00898 0.00898 2.69731 R15 2.62473 -0.00009 0.00000 -0.00010 -0.00010 2.62463 R16 2.09521 -0.00001 0.00000 -0.00009 -0.00009 2.09512 R17 2.90050 0.00002 0.00000 -0.00002 -0.00002 2.90048 R18 2.09865 0.00007 0.00000 0.00036 0.00036 2.09902 R19 2.06774 0.00010 0.00000 0.00027 0.00027 2.06801 R20 2.07225 -0.00001 0.00000 -0.00003 -0.00003 2.07222 R21 2.06857 -0.00011 0.00000 -0.00045 -0.00045 2.06812 A1 2.02533 0.00020 0.00000 0.00244 0.00244 2.02777 A2 1.83125 -0.00020 0.00000 -0.00386 -0.00386 1.82739 A3 1.90936 -0.00003 0.00000 0.00038 0.00038 1.90974 A4 1.90111 0.00009 0.00000 0.00128 0.00129 1.90239 A5 1.93790 -0.00008 0.00000 0.00035 0.00035 1.93825 A6 1.84773 0.00000 0.00000 -0.00114 -0.00114 1.84659 A7 2.07785 -0.00050 0.00000 -0.00135 -0.00135 2.07649 A8 1.99520 0.00019 0.00000 0.00137 0.00136 1.99656 A9 1.79012 0.00036 0.00000 0.00415 0.00415 1.79427 A10 2.01470 0.00025 0.00000 0.00208 0.00208 2.01678 A11 1.90748 -0.00002 0.00000 -0.00220 -0.00219 1.90529 A12 1.59073 -0.00018 0.00000 -0.00521 -0.00521 1.58552 A13 1.99079 -0.00000 0.00000 0.00055 0.00055 1.99135 A14 1.99277 -0.00007 0.00000 0.00023 0.00023 1.99300 A15 1.83136 0.00048 0.00000 0.00311 0.00311 1.83447 A16 1.94187 0.00004 0.00000 0.00017 0.00017 1.94204 A17 1.83842 -0.00019 0.00000 -0.00172 -0.00173 1.83669 A18 1.85211 -0.00026 0.00000 -0.00262 -0.00262 1.84949 A19 1.94178 -0.00003 0.00000 -0.00042 -0.00042 1.94137 A20 1.93641 0.00003 0.00000 0.00060 0.00060 1.93700 A21 1.92794 0.00000 0.00000 -0.00017 -0.00017 1.92777 A22 1.88637 0.00001 0.00000 -0.00016 -0.00016 1.88622 A23 1.89012 -0.00001 0.00000 -0.00008 -0.00008 1.89003 A24 1.87921 0.00000 0.00000 0.00023 0.00023 1.87945 A25 1.91532 -0.00121 0.00000 -0.01633 -0.01633 1.89899 A26 1.94832 -0.00021 0.00000 -0.00017 -0.00018 1.94814 A27 1.98053 0.00032 0.00000 0.00044 0.00044 1.98097 A28 1.94165 -0.00010 0.00000 -0.00052 -0.00053 1.94112 A29 1.87519 0.00017 0.00000 0.00262 0.00262 1.87781 A30 1.83204 0.00005 0.00000 0.00008 0.00008 1.83212 A31 1.87823 -0.00025 0.00000 -0.00246 -0.00246 1.87578 A32 1.93157 -0.00019 0.00000 -0.00272 -0.00272 1.92885 A33 1.94524 0.00000 0.00000 -0.00009 -0.00009 1.94515 A34 1.92603 0.00022 0.00000 0.00302 0.00302 1.92905 A35 1.88892 0.00005 0.00000 -0.00009 -0.00009 1.88882 A36 1.88299 -0.00001 0.00000 -0.00021 -0.00020 1.88279 A37 1.88721 -0.00007 0.00000 0.00009 0.00009 1.88730 A38 3.21714 0.00024 0.00000 0.00444 0.00444 3.22157 A39 3.17533 -0.00033 0.00000 -0.00792 -0.00792 3.16741 D1 -3.03763 -0.00007 0.00000 -0.01496 -0.01496 -3.05259 D2 -0.55584 -0.00006 0.00000 -0.01105 -0.01105 -0.56689 D3 1.13840 -0.00004 0.00000 -0.01457 -0.01457 1.12383 D4 -0.93882 0.00002 0.00000 -0.01468 -0.01468 -0.95351 D5 1.54297 0.00003 0.00000 -0.01077 -0.01077 1.53220 D6 -3.04598 0.00006 0.00000 -0.01429 -0.01429 -3.06027 D7 1.03676 -0.00009 0.00000 -0.01773 -0.01773 1.01903 D8 -2.76464 -0.00008 0.00000 -0.01382 -0.01382 -2.77846 D9 -1.07040 -0.00006 0.00000 -0.01734 -0.01734 -1.08774 D10 -1.13111 -0.00007 0.00000 -0.01030 -0.01030 -1.14141 D11 0.96965 -0.00005 0.00000 -0.01038 -0.01038 0.95927 D12 3.05227 -0.00003 0.00000 -0.00981 -0.00981 3.04246 D13 3.09137 -0.00001 0.00000 -0.00786 -0.00786 3.08351 D14 -1.09105 0.00001 0.00000 -0.00793 -0.00793 -1.09899 D15 0.99157 0.00003 0.00000 -0.00737 -0.00737 0.98420 D16 1.06329 -0.00002 0.00000 -0.00745 -0.00745 1.05584 D17 -3.11913 -0.00000 0.00000 -0.00752 -0.00752 -3.12665 D18 -1.03651 0.00002 0.00000 -0.00696 -0.00696 -1.04346 D19 -3.05143 0.00003 0.00000 0.00570 0.00570 -3.04573 D20 -0.79159 0.00002 0.00000 0.00669 0.00669 -0.78490 D21 1.22885 -0.00003 0.00000 0.00559 0.00558 1.23443 D22 0.75704 0.00004 0.00000 0.00202 0.00202 0.75906 D23 3.01688 0.00003 0.00000 0.00301 0.00301 3.01989 D24 -1.24587 -0.00002 0.00000 0.00191 0.00191 -1.24397 D25 -1.00475 0.00016 0.00000 0.00853 0.00853 -0.99622 D26 1.25509 0.00015 0.00000 0.00952 0.00952 1.26461 D27 -3.00766 0.00010 0.00000 0.00842 0.00842 -2.99925 D28 2.72591 -0.00003 0.00000 0.05040 0.05039 2.77630 D29 0.60785 -0.00008 0.00000 0.05091 0.05092 0.65877 D30 -1.43309 0.00010 0.00000 0.05313 0.05313 -1.37996 D31 2.16231 -0.00019 0.00000 -0.00867 -0.00867 2.15364 D32 -1.99884 0.00012 0.00000 -0.00503 -0.00503 -2.00388 D33 0.12217 -0.00004 0.00000 -0.00832 -0.00832 0.11385 D34 1.05231 -0.00005 0.00000 -0.00931 -0.00931 1.04299 D35 -3.12784 -0.00011 0.00000 -0.01134 -0.01134 -3.13918 D36 -1.03070 -0.00006 0.00000 -0.00926 -0.00926 -1.03996 D37 -3.06848 0.00002 0.00000 -0.00731 -0.00731 -3.07580 D38 -0.96545 -0.00004 0.00000 -0.00934 -0.00934 -0.97478 D39 1.13169 0.00001 0.00000 -0.00726 -0.00726 1.12444 D40 -1.10379 0.00004 0.00000 -0.00714 -0.00714 -1.11093 D41 0.99925 -0.00002 0.00000 -0.00917 -0.00917 0.99008 D42 3.09639 0.00003 0.00000 -0.00709 -0.00709 3.08930 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.127779 0.001800 NO RMS Displacement 0.043532 0.001200 NO Predicted change in Energy=-2.613728D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307816 -0.124487 -0.156339 2 6 0 0.179162 -0.026730 1.264022 3 6 0 1.554890 -0.310129 1.547175 4 1 0 1.800205 -0.307826 2.608901 5 1 0 1.937858 -1.205912 1.054088 6 1 0 -0.257614 0.788125 1.832582 7 6 0 -1.751109 0.306590 -0.404773 8 1 0 -2.453782 -0.357182 0.099470 9 1 0 -1.924204 1.323133 -0.041198 10 1 0 -1.974545 0.294027 -1.473807 11 1 0 0.364327 0.530479 -0.727192 12 1 0 -0.129422 -1.135149 -0.533018 13 1 0 2.193755 0.651866 1.059384 14 8 0 3.020154 1.695764 0.544907 15 6 0 4.237293 1.673900 1.213575 16 1 0 5.087881 1.568272 0.510344 17 6 0 4.491130 2.926307 2.063784 18 1 0 3.710669 3.039434 2.822514 19 1 0 5.460441 2.874934 2.573951 20 1 0 4.483107 3.823564 1.437222 21 1 0 4.310407 0.793372 1.886698 22 17 0 -1.117502 -1.515808 2.338873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504702 0.000000 3 C 2.531026 1.432871 0.000000 4 H 3.481942 2.124970 1.089701 0.000000 5 H 2.770860 2.127805 1.091892 1.800820 0.000000 6 H 2.188878 1.085368 2.138408 2.457316 3.066323 7 C 1.526643 2.573309 3.888453 4.698039 4.245516 8 H 2.173650 2.897891 4.262336 4.939239 4.573635 9 H 2.172918 2.819553 4.158674 4.853276 4.744602 10 H 2.165378 3.498149 4.684896 5.592806 4.893564 11 H 1.098467 2.075982 2.701260 3.727469 2.943470 12 H 1.093229 2.133815 2.800851 3.778834 2.607213 13 H 2.887658 2.135640 1.253604 1.864643 1.875327 14 O 3.857518 3.399316 2.678647 3.124536 3.138528 15 C 5.076305 4.400354 3.353050 3.437087 3.688652 16 H 5.694159 5.216090 4.133453 4.328106 4.232541 17 C 6.104602 5.287071 4.400331 4.242387 4.961242 18 H 5.918799 4.929686 4.182517 3.860007 4.928809 19 H 7.051510 6.166642 5.143172 4.850619 5.601061 20 H 6.409328 5.777431 5.066948 5.063514 5.649842 21 H 5.132684 4.257638 2.987619 2.834666 3.212378 22 Cl 2.969419 2.248109 3.036795 3.169408 3.328953 6 7 8 9 10 6 H 0.000000 7 C 2.732793 0.000000 8 H 3.023004 1.090231 0.000000 9 H 2.564139 1.093393 1.767398 0.000000 10 H 3.758217 1.092207 1.768881 1.764642 0.000000 11 H 2.646816 2.151545 3.068069 2.517193 2.466509 12 H 3.051472 2.173689 2.531387 3.083225 2.516367 13 H 2.574027 4.221957 4.851723 4.315029 4.890791 14 O 3.636713 5.059313 5.863188 4.992900 5.566605 15 C 4.622981 6.352128 7.080748 6.297740 6.907460 16 H 5.561589 7.014347 7.794413 7.038014 7.445699 17 C 5.213046 7.205709 7.929163 6.939570 7.826136 18 H 4.668579 6.907592 7.546682 6.549682 7.636576 19 H 6.131929 8.214355 8.899693 7.986243 8.850110 20 H 5.643105 7.391041 8.209058 7.035020 7.914101 21 H 4.568345 6.498444 7.090290 6.547351 7.144436 22 Cl 2.510746 3.354130 2.853592 3.791451 4.306571 11 12 13 14 15 11 H 0.000000 12 H 1.748087 0.000000 13 H 2.559961 3.335614 0.000000 14 O 3.166946 4.369877 1.427356 0.000000 15 C 4.480385 5.478096 2.290059 1.388892 0.000000 16 H 4.992042 5.968027 3.084998 2.071943 1.108689 17 C 5.528114 6.677448 3.385237 2.446424 1.534865 18 H 5.485733 6.590375 3.333187 2.733085 2.175018 19 H 6.508793 7.548549 4.231687 3.385626 2.188424 20 H 5.700302 7.053092 3.929829 2.732030 2.175201 21 H 4.740578 5.411682 2.276991 2.068687 1.110751 22 Cl 3.972891 3.060876 4.159366 5.536489 6.333590 16 17 18 19 20 16 H 0.000000 17 C 2.147916 0.000000 18 H 3.067110 1.094344 0.000000 19 H 2.470757 1.096573 1.774978 0.000000 20 H 2.512210 1.094401 1.769337 1.774045 0.000000 21 H 1.760478 2.147889 2.506039 2.475438 3.068210 22 Cl 7.166718 7.159945 6.655477 7.912219 7.790294 21 22 21 H 0.000000 22 Cl 5.915993 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477125 1.242667 0.433723 2 6 0 0.938973 -0.045410 -0.127862 3 6 0 -0.129669 -0.708944 0.558320 4 1 0 -0.393926 -1.678898 0.137838 5 1 0 0.002636 -0.769111 1.640495 6 1 0 0.889762 -0.075981 -1.211683 7 6 0 2.529996 1.957377 -0.409657 8 1 0 3.443965 1.367580 -0.483168 9 1 0 2.161931 2.140277 -1.422862 10 1 0 2.780652 2.924395 0.031890 11 1 0 0.597157 1.892576 0.533254 12 1 0 1.838305 1.072667 1.451465 13 1 0 -1.136052 0.015365 0.373672 14 8 0 -2.344471 0.760445 0.225609 15 6 0 -3.422488 -0.084824 0.454565 16 1 0 -4.076149 0.297004 1.264581 17 6 0 -4.300660 -0.306193 -0.784637 18 1 0 -3.714230 -0.747446 -1.596416 19 1 0 -5.141376 -0.975411 -0.565963 20 1 0 -4.706645 0.645152 -1.142174 21 1 0 -3.083490 -1.082605 0.805680 22 17 0 2.749033 -1.378656 -0.139306 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4346982 0.5140330 0.4509622 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.5771433934 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999952 0.009515 0.000129 0.002131 Ang= 1.12 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9451875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1125 856. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-14 for 1463 1400. Error on total polarization charges = 0.02478 SCF Done: E(RB3LYP) = -772.718204470 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013694 0.000000466 -0.000013885 2 6 -0.000013310 0.000025914 0.000041094 3 6 0.000052417 0.000034502 0.000028099 4 1 0.000040904 -0.000008889 0.000017846 5 1 -0.000049848 0.000010547 -0.000015667 6 1 -0.000008701 0.000006751 0.000005011 7 6 0.000003247 -0.000013235 -0.000007782 8 1 0.000010813 0.000002272 -0.000003382 9 1 0.000004707 -0.000006544 -0.000012221 10 1 0.000009416 -0.000011565 -0.000007204 11 1 -0.000038313 -0.000022656 0.000001346 12 1 0.000015776 -0.000012326 0.000013163 13 1 -0.000015255 0.000014688 -0.000065471 14 8 0.000133510 -0.000119159 -0.000041728 15 6 -0.000048474 0.000064191 0.000147217 16 1 0.000027521 -0.000003952 0.000048968 17 6 -0.000056810 0.000025596 -0.000067631 18 1 0.000000112 -0.000011892 -0.000006871 19 1 0.000000212 0.000009530 -0.000009476 20 1 -0.000039117 0.000006399 -0.000062108 21 1 -0.000026304 0.000008296 0.000015644 22 17 -0.000016194 0.000001063 -0.000004964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147217 RMS 0.000039214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000246656 RMS 0.000056823 Search for a saddle point. Step number 39 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 11 12 14 15 16 23 26 27 30 31 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03795 0.00021 0.00181 0.00246 0.00285 Eigenvalues --- 0.00364 0.00653 0.01326 0.02618 0.03052 Eigenvalues --- 0.03260 0.03710 0.03843 0.04286 0.04413 Eigenvalues --- 0.04464 0.04488 0.04553 0.04998 0.05109 Eigenvalues --- 0.05428 0.06102 0.07404 0.07456 0.08084 Eigenvalues --- 0.08678 0.10102 0.10256 0.11024 0.11451 Eigenvalues --- 0.11596 0.11933 0.11988 0.12444 0.12463 Eigenvalues --- 0.14244 0.15706 0.15831 0.18252 0.18891 Eigenvalues --- 0.21151 0.23138 0.25317 0.26510 0.27070 Eigenvalues --- 0.27794 0.29909 0.31445 0.31870 0.31909 Eigenvalues --- 0.32258 0.32611 0.32668 0.32867 0.32904 Eigenvalues --- 0.33247 0.33672 0.34163 0.36894 0.39603 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68591 -0.52188 -0.38083 0.12983 -0.11472 D22 A9 D26 A18 D2 1 0.10102 0.07174 -0.07060 0.06926 -0.06516 RFO step: Lambda0=3.402016130D-08 Lambda=-5.51650085D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08715424 RMS(Int)= 0.00353573 Iteration 2 RMS(Cart)= 0.00534033 RMS(Int)= 0.00000960 Iteration 3 RMS(Cart)= 0.00002088 RMS(Int)= 0.00000117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84347 -0.00000 0.00000 0.00006 0.00006 2.84354 R2 2.88494 0.00000 0.00000 -0.00000 -0.00000 2.88493 R3 2.07580 -0.00003 0.00000 -0.00013 -0.00013 2.07567 R4 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R5 2.70773 0.00005 0.00000 0.00020 0.00020 2.70793 R6 2.05105 0.00001 0.00000 -0.00001 -0.00001 2.05104 R7 4.24831 0.00001 0.00000 0.00237 0.00237 4.25068 R8 2.05924 0.00002 0.00000 0.00000 0.00000 2.05924 R9 2.06338 -0.00001 0.00000 0.00001 0.00001 2.06338 R10 2.36897 -0.00003 0.00000 -0.00220 -0.00220 2.36677 R11 2.06024 -0.00001 0.00000 -0.00008 -0.00008 2.06016 R12 2.06621 0.00001 0.00000 0.00001 0.00001 2.06622 R13 2.06397 -0.00000 0.00000 -0.00002 -0.00002 2.06395 R14 2.69731 -0.00006 0.00000 0.00270 0.00270 2.70002 R15 2.62463 -0.00007 0.00000 -0.00029 -0.00029 2.62433 R16 2.09512 -0.00001 0.00000 0.00099 0.00099 2.09611 R17 2.90048 -0.00008 0.00000 -0.00095 -0.00095 2.89953 R18 2.09902 -0.00000 0.00000 0.00001 0.00001 2.09903 R19 2.06801 -0.00000 0.00000 0.00008 0.00008 2.06809 R20 2.07222 0.00000 0.00000 -0.00005 -0.00005 2.07218 R21 2.06812 0.00003 0.00000 0.00003 0.00003 2.06814 A1 2.02777 -0.00008 0.00000 -0.00046 -0.00046 2.02731 A2 1.82739 0.00004 0.00000 0.00102 0.00102 1.82841 A3 1.90974 0.00002 0.00000 -0.00004 -0.00004 1.90971 A4 1.90239 -0.00001 0.00000 -0.00068 -0.00068 1.90171 A5 1.93825 0.00004 0.00000 0.00019 0.00019 1.93844 A6 1.84659 -0.00001 0.00000 0.00005 0.00005 1.84664 A7 2.07649 0.00014 0.00000 0.00107 0.00107 2.07756 A8 1.99656 -0.00007 0.00000 0.00024 0.00024 1.99680 A9 1.79427 -0.00005 0.00000 -0.00109 -0.00109 1.79318 A10 2.01678 -0.00006 0.00000 -0.00018 -0.00018 2.01660 A11 1.90529 -0.00002 0.00000 -0.00054 -0.00053 1.90475 A12 1.58552 0.00002 0.00000 -0.00020 -0.00020 1.58532 A13 1.99135 -0.00007 0.00000 -0.00039 -0.00039 1.99096 A14 1.99300 0.00005 0.00000 -0.00014 -0.00014 1.99286 A15 1.83447 0.00003 0.00000 0.00391 0.00391 1.83838 A16 1.94204 0.00001 0.00000 -0.00011 -0.00011 1.94192 A17 1.83669 0.00001 0.00000 -0.00225 -0.00225 1.83445 A18 1.84949 -0.00003 0.00000 -0.00101 -0.00102 1.84847 A19 1.94137 -0.00000 0.00000 -0.00021 -0.00021 1.94115 A20 1.93700 -0.00001 0.00000 -0.00014 -0.00014 1.93686 A21 1.92777 0.00001 0.00000 0.00012 0.00012 1.92789 A22 1.88622 -0.00000 0.00000 -0.00001 -0.00001 1.88621 A23 1.89003 0.00000 0.00000 0.00025 0.00025 1.89029 A24 1.87945 -0.00000 0.00000 0.00000 0.00000 1.87945 A25 1.89899 0.00009 0.00000 0.00124 0.00124 1.90022 A26 1.94814 0.00010 0.00000 0.00247 0.00247 1.95061 A27 1.98097 -0.00024 0.00000 -0.00245 -0.00245 1.97852 A28 1.94112 0.00007 0.00000 -0.00012 -0.00012 1.94100 A29 1.87781 0.00001 0.00000 -0.00042 -0.00042 1.87739 A30 1.83212 -0.00002 0.00000 0.00046 0.00046 1.83258 A31 1.87578 0.00009 0.00000 0.00021 0.00021 1.87598 A32 1.92885 -0.00002 0.00000 -0.00061 -0.00061 1.92825 A33 1.94515 0.00000 0.00000 -0.00007 -0.00007 1.94508 A34 1.92905 -0.00005 0.00000 0.00010 0.00010 1.92915 A35 1.88882 0.00001 0.00000 0.00024 0.00024 1.88906 A36 1.88279 0.00003 0.00000 0.00049 0.00049 1.88327 A37 1.88730 0.00003 0.00000 -0.00012 -0.00012 1.88718 A38 3.22157 0.00004 0.00000 0.00545 0.00545 3.22702 A39 3.16741 0.00006 0.00000 -0.00397 -0.00397 3.16344 D1 -3.05259 0.00001 0.00000 -0.00020 -0.00020 -3.05280 D2 -0.56689 0.00001 0.00000 0.00139 0.00139 -0.56551 D3 1.12383 -0.00000 0.00000 0.00070 0.00070 1.12453 D4 -0.95351 -0.00001 0.00000 -0.00060 -0.00060 -0.95411 D5 1.53220 -0.00001 0.00000 0.00099 0.00099 1.53318 D6 -3.06027 -0.00003 0.00000 0.00030 0.00030 -3.05996 D7 1.01903 0.00001 0.00000 -0.00006 -0.00006 1.01897 D8 -2.77846 0.00001 0.00000 0.00153 0.00153 -2.77693 D9 -1.08774 -0.00001 0.00000 0.00085 0.00085 -1.08689 D10 -1.14141 0.00000 0.00000 -0.00385 -0.00385 -1.14526 D11 0.95927 -0.00001 0.00000 -0.00410 -0.00410 0.95518 D12 3.04246 -0.00001 0.00000 -0.00411 -0.00411 3.03835 D13 3.08351 0.00001 0.00000 -0.00436 -0.00436 3.07915 D14 -1.09899 -0.00000 0.00000 -0.00461 -0.00461 -1.10360 D15 0.98420 -0.00000 0.00000 -0.00462 -0.00462 0.97958 D16 1.05584 0.00000 0.00000 -0.00412 -0.00412 1.05173 D17 -3.12665 -0.00001 0.00000 -0.00437 -0.00437 -3.13102 D18 -1.04346 -0.00001 0.00000 -0.00438 -0.00438 -1.04784 D19 -3.04573 -0.00002 0.00000 0.00224 0.00224 -3.04348 D20 -0.78490 -0.00003 0.00000 0.00158 0.00158 -0.78332 D21 1.23443 -0.00002 0.00000 0.00273 0.00273 1.23717 D22 0.75906 -0.00002 0.00000 0.00048 0.00048 0.75954 D23 3.01989 -0.00003 0.00000 -0.00019 -0.00019 3.01970 D24 -1.24397 -0.00002 0.00000 0.00097 0.00097 -1.24299 D25 -0.99622 -0.00001 0.00000 0.00109 0.00109 -0.99513 D26 1.26461 -0.00002 0.00000 0.00042 0.00042 1.26503 D27 -2.99925 -0.00001 0.00000 0.00158 0.00158 -2.99767 D28 2.77630 -0.00025 0.00000 -0.06283 -0.06283 2.71347 D29 0.65877 -0.00020 0.00000 -0.06236 -0.06235 0.59642 D30 -1.37996 -0.00019 0.00000 -0.05986 -0.05986 -1.43982 D31 2.15364 0.00002 0.00000 -0.12956 -0.12956 2.02408 D32 -2.00388 -0.00006 0.00000 -0.13005 -0.13005 -2.13393 D33 0.11385 -0.00006 0.00000 -0.13163 -0.13163 -0.01778 D34 1.04299 0.00001 0.00000 -0.00026 -0.00026 1.04273 D35 -3.13918 0.00002 0.00000 -0.00042 -0.00042 -3.13960 D36 -1.03996 0.00002 0.00000 -0.00054 -0.00054 -1.04050 D37 -3.07580 -0.00001 0.00000 0.00095 0.00095 -3.07485 D38 -0.97478 -0.00001 0.00000 0.00079 0.00079 -0.97399 D39 1.12444 0.00000 0.00000 0.00066 0.00066 1.12510 D40 -1.11093 0.00002 0.00000 0.00138 0.00138 -1.10956 D41 0.99008 0.00002 0.00000 0.00122 0.00122 0.99130 D42 3.08930 0.00003 0.00000 0.00109 0.00109 3.09040 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.336874 0.001800 NO RMS Displacement 0.087764 0.001200 NO Predicted change in Energy=-2.929704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319352 -0.111200 -0.166222 2 6 0 0.185590 -0.065976 1.250541 3 6 0 1.563754 -0.362708 1.507506 4 1 0 1.820323 -0.401127 2.565877 5 1 0 1.938789 -1.240299 0.977017 6 1 0 -0.242633 0.727914 1.854175 7 6 0 -1.764475 0.332101 -0.380083 8 1 0 -2.462472 -0.350074 0.105664 9 1 0 -1.930829 1.333548 0.026052 10 1 0 -2.000593 0.362919 -1.446005 11 1 0 0.346587 0.562440 -0.722287 12 1 0 -0.148633 -1.108066 -0.581268 13 1 0 2.203130 0.613100 1.051877 14 8 0 3.035960 1.673086 0.578320 15 6 0 4.225278 1.664517 1.295285 16 1 0 5.096159 1.444278 0.644580 17 6 0 4.509822 2.988010 2.017556 18 1 0 3.707944 3.217700 2.726020 19 1 0 5.455533 2.947385 2.571089 20 1 0 4.570618 3.811763 1.299588 21 1 0 4.227381 0.859483 2.060597 22 17 0 -1.102596 -1.592251 2.285284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504735 0.000000 3 C 2.531938 1.432974 0.000000 4 H 3.482331 2.124802 1.089703 0.000000 5 H 2.771473 2.127805 1.091896 1.800755 0.000000 6 H 2.189064 1.085362 2.138379 2.457039 3.066247 7 C 1.526641 2.572966 3.888811 4.697560 4.245978 8 H 2.173464 2.898912 4.263310 4.939391 4.574151 9 H 2.172815 2.817316 4.157415 4.850871 4.743729 10 H 2.165457 3.497814 4.685544 5.592706 4.894903 11 H 1.098397 2.076746 2.703584 3.729930 2.944929 12 H 1.093228 2.133818 2.801928 3.779030 2.608269 13 H 2.893318 2.138008 1.252438 1.862094 1.873652 14 O 3.872484 3.405998 2.678663 3.119377 3.138560 15 C 5.093411 4.394961 3.352371 3.415420 3.710429 16 H 5.692510 5.173175 4.060508 4.222322 4.157699 17 C 6.139618 5.349217 4.490744 4.361228 5.056830 18 H 5.972081 5.036521 4.347603 4.084687 5.105162 19 H 7.084992 6.212607 5.218608 4.942399 5.696073 20 H 6.438172 5.853865 5.148852 5.188069 5.705604 21 H 5.154971 4.224776 2.982376 2.763760 3.289511 22 Cl 2.969320 2.249362 3.037455 3.168748 3.329482 6 7 8 9 10 6 H 0.000000 7 C 2.732138 0.000000 8 H 3.024406 1.090189 0.000000 9 H 2.561022 1.093396 1.767362 0.000000 10 H 3.756971 1.092196 1.769001 1.764635 0.000000 11 H 2.648153 2.150987 3.067409 2.518182 2.464312 12 H 3.051399 2.173822 2.529877 3.083267 2.518198 13 H 2.576552 4.227452 4.857043 4.319835 4.896252 14 O 3.642846 5.075524 5.877868 5.008919 5.584021 15 C 4.599110 6.360765 7.085180 6.294295 6.926059 16 H 5.520779 7.025323 7.787364 7.055026 7.476882 17 C 5.265031 7.222833 7.963104 6.941564 7.827698 18 H 4.750390 6.922566 7.594031 6.529595 7.625153 19 H 6.157037 8.226642 8.924481 7.977470 8.854960 20 H 5.743264 7.420428 8.258977 7.073349 7.912877 21 H 4.476711 6.491331 7.073819 6.502896 7.164529 22 Cl 2.511684 3.353415 2.853596 3.788192 4.307157 11 12 13 14 15 11 H 0.000000 12 H 1.748061 0.000000 13 H 2.568457 3.340712 0.000000 14 O 3.187136 4.384185 1.428787 0.000000 15 C 4.508815 5.508154 2.292119 1.388737 0.000000 16 H 5.020398 5.960285 3.037494 2.073925 1.109215 17 C 5.542801 6.725542 3.448704 2.443910 1.534364 18 H 5.499085 6.672600 3.442552 2.729471 2.174169 19 H 6.529595 7.602020 4.281941 3.383682 2.187910 20 H 5.699870 7.072034 3.987206 2.729349 2.174844 21 H 4.784687 5.477243 2.275041 2.068473 1.110759 22 Cl 3.973450 3.059673 4.160852 5.541100 6.322410 16 17 18 19 20 16 H 0.000000 17 C 2.147548 0.000000 18 H 3.066685 1.094389 0.000000 19 H 2.469801 1.096548 1.775145 0.000000 20 H 2.512014 1.094415 1.769697 1.773962 0.000000 21 H 1.761211 2.147616 2.504754 2.475540 3.068046 22 Cl 7.094856 7.249117 6.816977 7.981167 7.896855 21 22 21 H 0.000000 22 Cl 5.871127 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479608 1.239123 0.454852 2 6 0 0.946527 -0.044470 -0.121728 3 6 0 -0.108776 -0.729585 0.564106 4 1 0 -0.366616 -1.695703 0.130994 5 1 0 0.034754 -0.805304 1.643876 6 1 0 0.887047 -0.058782 -1.205364 7 6 0 2.517058 1.976025 -0.388538 8 1 0 3.436357 1.396888 -0.477987 9 1 0 2.137720 2.167953 -1.395902 10 1 0 2.761435 2.939925 0.063199 11 1 0 0.595962 1.880513 0.574277 12 1 0 1.853346 1.055894 1.465741 13 1 0 -1.126135 -0.017306 0.402117 14 8 0 -2.351843 0.706027 0.276182 15 6 0 -3.412496 -0.178316 0.422961 16 1 0 -4.020355 0.054021 1.321228 17 6 0 -4.359258 -0.198594 -0.784310 18 1 0 -3.818769 -0.490884 -1.689918 19 1 0 -5.184849 -0.904558 -0.634532 20 1 0 -4.786887 0.794511 -0.953484 21 1 0 -3.051062 -1.216648 0.581136 22 17 0 2.769813 -1.360813 -0.171700 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4523615 0.5085501 0.4475906 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.0608448912 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.47D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999834 -0.018090 -0.001496 -0.001314 Ang= -2.09 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9462528. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 444. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 1283 504. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 444. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-14 for 1465 1406. Error on total polarization charges = 0.02471 SCF Done: E(RB3LYP) = -772.718219412 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003276 0.000006272 0.000015050 2 6 0.000006642 0.000000450 0.000072577 3 6 -0.000072936 0.000013695 0.000085657 4 1 0.000022918 -0.000035289 0.000018905 5 1 -0.000032136 0.000024879 -0.000028454 6 1 -0.000006836 0.000020182 -0.000018963 7 6 -0.000007204 -0.000016120 0.000005327 8 1 -0.000013464 0.000009062 -0.000001154 9 1 0.000005881 -0.000001969 -0.000026423 10 1 0.000003712 -0.000034744 -0.000006829 11 1 0.000064972 0.000007813 0.000048161 12 1 0.000008902 0.000000106 -0.000004665 13 1 0.000025265 -0.000038403 -0.000066084 14 8 -0.000119100 -0.000049234 -0.000124307 15 6 -0.000082829 0.000050011 -0.000061225 16 1 -0.000023909 0.000029366 0.000012181 17 6 0.000103219 -0.000076981 0.000141102 18 1 0.000074550 0.000061972 0.000000902 19 1 -0.000009506 0.000017112 -0.000020503 20 1 -0.000013442 -0.000027715 0.000037929 21 1 0.000037776 0.000005017 -0.000061135 22 17 0.000030802 0.000034520 -0.000018051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141102 RMS 0.000046567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000428804 RMS 0.000093566 Search for a saddle point. Step number 40 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 10 12 15 16 23 27 30 31 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03798 -0.00259 0.00192 0.00236 0.00262 Eigenvalues --- 0.00339 0.00658 0.01319 0.02625 0.03051 Eigenvalues --- 0.03261 0.03710 0.03843 0.04286 0.04412 Eigenvalues --- 0.04461 0.04488 0.04525 0.05000 0.05110 Eigenvalues --- 0.05407 0.06104 0.07400 0.07452 0.08083 Eigenvalues --- 0.08675 0.10101 0.10251 0.11013 0.11384 Eigenvalues --- 0.11590 0.11931 0.11987 0.12430 0.12461 Eigenvalues --- 0.14242 0.15706 0.15827 0.18215 0.18867 Eigenvalues --- 0.21149 0.23101 0.25303 0.26509 0.27064 Eigenvalues --- 0.27794 0.29909 0.31442 0.31870 0.31908 Eigenvalues --- 0.32258 0.32611 0.32668 0.32866 0.32903 Eigenvalues --- 0.33247 0.33672 0.34163 0.36888 0.39590 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68644 0.52142 0.38075 -0.12982 0.11457 D22 A9 D26 A18 D2 1 -0.10099 -0.07163 0.07083 -0.06898 0.06466 RFO step: Lambda0=3.680009736D-08 Lambda=-2.58750052D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14989923 RMS(Int)= 0.02812061 Iteration 2 RMS(Cart)= 0.07812016 RMS(Int)= 0.00254803 Iteration 3 RMS(Cart)= 0.00695061 RMS(Int)= 0.00001640 Iteration 4 RMS(Cart)= 0.00002485 RMS(Int)= 0.00001216 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84354 -0.00002 0.00000 0.00003 0.00003 2.84356 R2 2.88493 -0.00001 0.00000 -0.00088 -0.00088 2.88405 R3 2.07567 0.00002 0.00000 0.00033 0.00033 2.07600 R4 2.06590 0.00001 0.00000 0.00031 0.00031 2.06622 R5 2.70793 -0.00011 0.00000 -0.00081 -0.00081 2.70712 R6 2.05104 0.00001 0.00000 -0.00027 -0.00027 2.05076 R7 4.25068 -0.00005 0.00000 0.00707 0.00707 4.25775 R8 2.05924 0.00003 0.00000 -0.00003 -0.00003 2.05921 R9 2.06338 -0.00002 0.00000 0.00032 0.00032 2.06371 R10 2.36677 0.00002 0.00000 -0.00017 -0.00017 2.36659 R11 2.06016 0.00000 0.00000 -0.00009 -0.00009 2.06007 R12 2.06622 -0.00002 0.00000 -0.00025 -0.00025 2.06597 R13 2.06395 0.00001 0.00000 0.00019 0.00019 2.06414 R14 2.70002 0.00000 0.00000 0.00131 0.00131 2.70132 R15 2.62433 0.00010 0.00000 0.00010 0.00010 2.62444 R16 2.09611 -0.00004 0.00000 0.00180 0.00180 2.09791 R17 2.89953 0.00010 0.00000 -0.00148 -0.00148 2.89805 R18 2.09903 -0.00004 0.00000 -0.00046 -0.00046 2.09857 R19 2.06809 -0.00004 0.00000 0.00033 0.00033 2.06843 R20 2.07218 -0.00002 0.00000 -0.00070 -0.00070 2.07148 R21 2.06814 -0.00005 0.00000 -0.00036 -0.00036 2.06778 A1 2.02731 0.00021 0.00000 0.00637 0.00637 2.03368 A2 1.82841 -0.00011 0.00000 -0.00219 -0.00219 1.82621 A3 1.90971 -0.00008 0.00000 -0.00315 -0.00315 1.90656 A4 1.90171 0.00000 0.00000 0.00040 0.00040 1.90211 A5 1.93844 -0.00007 0.00000 -0.00125 -0.00124 1.93720 A6 1.84664 0.00003 0.00000 -0.00079 -0.00079 1.84585 A7 2.07756 -0.00039 0.00000 -0.00902 -0.00903 2.06853 A8 1.99680 0.00016 0.00000 0.00493 0.00493 2.00173 A9 1.79318 0.00010 0.00000 0.00032 0.00028 1.79346 A10 2.01660 0.00018 0.00000 0.00749 0.00751 2.02411 A11 1.90475 0.00009 0.00000 -0.00217 -0.00220 1.90256 A12 1.58532 -0.00005 0.00000 -0.00156 -0.00155 1.58377 A13 1.99096 0.00017 0.00000 0.00731 0.00732 1.99828 A14 1.99286 -0.00013 0.00000 -0.00911 -0.00911 1.98375 A15 1.83838 -0.00013 0.00000 0.00721 0.00720 1.84558 A16 1.94192 -0.00001 0.00000 -0.00059 -0.00058 1.94134 A17 1.83445 0.00004 0.00000 -0.00145 -0.00150 1.83294 A18 1.84847 0.00006 0.00000 -0.00302 -0.00301 1.84546 A19 1.94115 0.00003 0.00000 0.00031 0.00031 1.94146 A20 1.93686 0.00001 0.00000 0.00133 0.00133 1.93819 A21 1.92789 -0.00004 0.00000 -0.00209 -0.00209 1.92580 A22 1.88621 -0.00000 0.00000 0.00042 0.00042 1.88663 A23 1.89029 -0.00001 0.00000 -0.00015 -0.00015 1.89014 A24 1.87945 0.00001 0.00000 0.00018 0.00018 1.87963 A25 1.90022 -0.00016 0.00000 -0.01101 -0.01101 1.88921 A26 1.95061 -0.00015 0.00000 0.00257 0.00257 1.95318 A27 1.97852 0.00043 0.00000 0.00411 0.00411 1.98263 A28 1.94100 -0.00011 0.00000 -0.00208 -0.00208 1.93892 A29 1.87739 -0.00010 0.00000 -0.00253 -0.00254 1.87485 A30 1.83258 0.00003 0.00000 -0.00023 -0.00024 1.83234 A31 1.87598 -0.00012 0.00000 -0.00233 -0.00233 1.87365 A32 1.92825 0.00012 0.00000 0.00353 0.00353 1.93177 A33 1.94508 -0.00000 0.00000 -0.00277 -0.00277 1.94231 A34 1.92915 -0.00001 0.00000 0.00183 0.00183 1.93098 A35 1.88906 -0.00005 0.00000 -0.00085 -0.00085 1.88821 A36 1.88327 -0.00005 0.00000 -0.00062 -0.00063 1.88265 A37 1.88718 -0.00001 0.00000 -0.00120 -0.00120 1.88598 A38 3.22702 -0.00004 0.00000 0.01506 0.01506 3.24208 A39 3.16344 -0.00021 0.00000 -0.02487 -0.02486 3.13858 D1 -3.05280 -0.00003 0.00000 -0.01897 -0.01897 -3.07176 D2 -0.56551 -0.00003 0.00000 -0.01085 -0.01086 -0.57636 D3 1.12453 0.00001 0.00000 -0.01108 -0.01109 1.11345 D4 -0.95411 0.00002 0.00000 -0.01628 -0.01628 -0.97038 D5 1.53318 0.00002 0.00000 -0.00816 -0.00816 1.52502 D6 -3.05996 0.00006 0.00000 -0.00839 -0.00839 -3.06836 D7 1.01897 -0.00003 0.00000 -0.01963 -0.01963 0.99934 D8 -2.77693 -0.00004 0.00000 -0.01152 -0.01151 -2.78844 D9 -1.08689 0.00000 0.00000 -0.01174 -0.01174 -1.09863 D10 -1.14526 -0.00000 0.00000 -0.00802 -0.00802 -1.15328 D11 0.95518 0.00002 0.00000 -0.00638 -0.00637 0.94880 D12 3.03835 0.00001 0.00000 -0.00665 -0.00665 3.03170 D13 3.07915 -0.00000 0.00000 -0.00963 -0.00964 3.06951 D14 -1.10360 0.00002 0.00000 -0.00799 -0.00799 -1.11159 D15 0.97958 0.00002 0.00000 -0.00826 -0.00826 0.97132 D16 1.05173 0.00000 0.00000 -0.00820 -0.00820 1.04352 D17 -3.13102 0.00003 0.00000 -0.00656 -0.00656 -3.13758 D18 -1.04784 0.00002 0.00000 -0.00683 -0.00683 -1.05467 D19 -3.04348 0.00004 0.00000 0.01657 0.01659 -3.02690 D20 -0.78332 0.00006 0.00000 0.01402 0.01402 -0.76931 D21 1.23717 -0.00001 0.00000 0.01016 0.01012 1.24729 D22 0.75954 0.00005 0.00000 0.00938 0.00940 0.76895 D23 3.01970 0.00008 0.00000 0.00683 0.00683 3.02654 D24 -1.24299 0.00000 0.00000 0.00297 0.00294 -1.24005 D25 -0.99513 -0.00002 0.00000 0.00913 0.00916 -0.98597 D26 1.26503 0.00001 0.00000 0.00658 0.00659 1.27162 D27 -2.99767 -0.00007 0.00000 0.00272 0.00270 -2.99497 D28 2.71347 0.00023 0.00000 0.30300 0.30294 3.01641 D29 0.59642 0.00013 0.00000 0.29759 0.29763 0.89405 D30 -1.43982 0.00008 0.00000 0.30203 0.30205 -1.13777 D31 2.02408 0.00002 0.00000 -0.31097 -0.31098 1.71310 D32 -2.13393 0.00009 0.00000 -0.30934 -0.30933 -2.44326 D33 -0.01778 0.00015 0.00000 -0.31098 -0.31098 -0.32876 D34 1.04273 0.00001 0.00000 -0.00339 -0.00339 1.03935 D35 -3.13960 0.00003 0.00000 -0.00392 -0.00392 3.13967 D36 -1.04050 0.00001 0.00000 -0.00604 -0.00605 -1.04654 D37 -3.07485 0.00004 0.00000 0.00081 0.00081 -3.07404 D38 -0.97399 0.00005 0.00000 0.00028 0.00028 -0.97372 D39 1.12510 0.00003 0.00000 -0.00184 -0.00185 1.12326 D40 -1.10956 -0.00004 0.00000 -0.00176 -0.00176 -1.11131 D41 0.99130 -0.00002 0.00000 -0.00229 -0.00229 0.98901 D42 3.09040 -0.00004 0.00000 -0.00442 -0.00442 3.08598 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.850598 0.001800 NO RMS Displacement 0.210716 0.001200 NO Predicted change in Energy=-7.925064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322543 -0.095027 -0.176858 2 6 0 0.099793 -0.080470 1.267334 3 6 0 1.483879 -0.281613 1.577230 4 1 0 1.700190 -0.370968 2.641489 5 1 0 1.946651 -1.092131 1.010208 6 1 0 -0.426056 0.639398 1.886179 7 6 0 -1.789136 0.217193 -0.461171 8 1 0 -2.442642 -0.558613 -0.061841 9 1 0 -2.081475 1.170913 -0.013754 10 1 0 -1.960250 0.289140 -1.537577 11 1 0 0.304913 0.668121 -0.657233 12 1 0 -0.030094 -1.047035 -0.628153 13 1 0 2.068953 0.764332 1.213826 14 8 0 2.844671 1.919256 0.885466 15 6 0 4.135406 1.725366 1.359968 16 1 0 4.821030 1.370296 0.562277 17 6 0 4.759085 2.984380 1.974610 18 1 0 4.158061 3.341940 2.816627 19 1 0 5.774646 2.788693 2.337863 20 1 0 4.812590 3.788813 1.234777 21 1 0 4.161003 0.930734 2.135310 22 17 0 -1.103392 -1.766176 2.154587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504749 0.000000 3 C 2.524836 1.432546 0.000000 4 H 3.480039 2.129311 1.089689 0.000000 5 H 2.748196 2.121428 1.092067 1.800527 0.000000 6 H 2.192309 1.085217 2.142793 2.472298 3.065168 7 C 1.526175 2.577670 3.887995 4.706148 4.223196 8 H 2.173237 2.908487 4.263900 4.950380 4.549705 9 H 2.173258 2.822247 4.165670 4.871212 4.732406 10 H 2.163614 3.499702 4.678654 5.594565 4.864462 11 H 1.098570 2.075192 2.699033 3.729353 2.928165 12 H 1.093395 2.131663 2.782390 3.760519 2.567835 13 H 2.896852 2.143396 1.252348 1.860944 1.871596 14 O 3.900912 3.417468 2.678455 3.104606 3.144910 15 C 5.054599 4.422194 3.332532 3.459362 3.584868 16 H 5.399058 4.989179 3.859470 4.134581 3.811331 17 C 6.319375 5.621614 4.642370 4.589110 5.045573 18 H 6.391362 5.530167 4.670920 4.456174 5.273943 19 H 7.198289 6.448417 5.330668 5.164962 5.610438 20 H 6.591397 6.097776 5.269342 5.382346 5.664597 21 H 5.147863 4.274266 2.991360 2.829531 3.203310 22 Cl 2.972894 2.253104 3.038295 3.169188 3.326665 6 7 8 9 10 6 H 0.000000 7 C 2.747052 0.000000 8 H 3.049037 1.090142 0.000000 9 H 2.575396 1.093264 1.767488 0.000000 10 H 3.768095 1.092294 1.768950 1.764726 0.000000 11 H 2.646523 2.151004 3.067316 2.522244 2.459593 12 H 3.053311 2.172645 2.525798 3.083009 2.517522 13 H 2.587033 4.241441 4.871549 4.347219 4.902092 14 O 3.652003 5.116895 5.915480 5.063154 5.622783 15 C 4.718386 6.378975 7.106955 6.390942 6.900402 16 H 5.460663 6.787590 7.541295 6.929368 7.180811 17 C 5.691437 7.514622 8.280386 7.350885 8.046692 18 H 5.402185 7.475102 8.189576 7.187227 8.106320 19 H 6.578161 8.465104 9.191672 8.358585 9.005300 20 H 6.147077 7.695160 8.556852 7.479329 8.112030 21 H 4.603049 6.531080 7.117145 6.606413 7.167391 22 Cl 2.513486 3.353534 2.857333 3.779530 4.311683 11 12 13 14 15 11 H 0.000000 12 H 1.747809 0.000000 13 H 2.573316 3.328653 0.000000 14 O 3.224225 4.399341 1.429479 0.000000 15 C 4.456405 5.384257 2.283675 1.388792 0.000000 16 H 4.730282 5.549235 2.892340 2.076488 1.110165 17 C 5.668448 6.779595 3.569904 2.446570 1.533583 18 H 5.836417 6.976407 3.684754 2.734667 2.176161 19 H 6.586759 7.563402 4.369629 3.383804 2.184959 20 H 5.799790 7.092779 4.083561 2.736780 2.175331 21 H 4.768301 5.395701 2.292051 2.066886 1.110518 22 Cl 3.976865 3.068025 4.165606 5.547998 6.345651 16 17 18 19 20 16 H 0.000000 17 C 2.145645 0.000000 18 H 3.067410 1.094564 0.000000 19 H 2.464536 1.096180 1.774442 0.000000 20 H 2.510290 1.094225 1.769280 1.772736 0.000000 21 H 1.761613 2.144992 2.505617 2.469186 3.066617 22 Cl 6.889969 7.547769 7.363018 8.251534 8.167178 21 22 21 H 0.000000 22 Cl 5.915028 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475185 1.228094 0.458025 2 6 0 0.997266 -0.041819 -0.192501 3 6 0 -0.099298 -0.744935 0.403622 4 1 0 -0.318694 -1.709936 -0.052514 5 1 0 -0.027767 -0.828219 1.490157 6 1 0 1.022552 -0.032735 -1.277386 7 6 0 2.582191 1.989694 -0.265654 8 1 0 3.510867 1.418901 -0.278554 9 1 0 2.300405 2.203163 -1.300185 10 1 0 2.773131 2.944083 0.230117 11 1 0 0.581485 1.864484 0.514292 12 1 0 1.756285 1.018650 1.493703 13 1 0 -1.113030 -0.043561 0.182721 14 8 0 -2.348306 0.639356 -0.043395 15 6 0 -3.381898 -0.170244 0.409348 16 1 0 -3.719070 0.118630 1.426862 17 6 0 -4.614525 -0.159835 -0.503010 18 1 0 -4.354022 -0.504482 -1.508708 19 1 0 -5.404554 -0.811426 -0.111993 20 1 0 -5.021519 0.852165 -0.589845 21 1 0 -3.050020 -1.225627 0.505652 22 17 0 2.829228 -1.352039 -0.131537 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6089664 0.4896752 0.4295774 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 428.4608779551 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.42D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999987 -0.004098 -0.002859 0.000300 Ang= -0.57 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9388083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1533 208. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1229 405. Error on total polarization charges = 0.02477 SCF Done: E(RB3LYP) = -772.717990010 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067569 0.000035109 0.000006957 2 6 0.000391951 -0.000212746 -0.000344747 3 6 -0.000128819 -0.000565998 -0.000351390 4 1 -0.000281508 0.000266907 0.000010142 5 1 0.000339602 -0.000047122 0.000271388 6 1 0.000037566 0.000022373 0.000010030 7 6 -0.000051307 0.000080267 0.000038036 8 1 -0.000021036 0.000023461 0.000081645 9 1 -0.000013706 0.000055691 0.000017825 10 1 -0.000077678 -0.000004899 0.000049471 11 1 -0.000104807 0.000072518 -0.000059265 12 1 -0.000040915 0.000126228 -0.000041324 13 1 -0.000113516 0.000658217 0.000520027 14 8 0.000607801 0.000430738 -0.000028022 15 6 0.000182073 -0.000916851 0.000155030 16 1 0.000092582 0.000211455 0.000074735 17 6 -0.000847802 0.000231390 -0.000165327 18 1 -0.000056731 -0.000164841 -0.000140780 19 1 0.000049610 -0.000089872 -0.000030816 20 1 -0.000104029 0.000087790 -0.000152290 21 1 0.000230036 -0.000175184 -0.000001015 22 17 -0.000156937 -0.000124631 0.000079688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916851 RMS 0.000259934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002180052 RMS 0.000366228 Search for a saddle point. Step number 41 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 19 23 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03807 -0.00177 0.00058 0.00191 0.00243 Eigenvalues --- 0.00333 0.00652 0.01319 0.02627 0.03050 Eigenvalues --- 0.03260 0.03710 0.03845 0.04286 0.04411 Eigenvalues --- 0.04461 0.04488 0.04523 0.04998 0.05109 Eigenvalues --- 0.05383 0.06079 0.07399 0.07438 0.08080 Eigenvalues --- 0.08677 0.10101 0.10250 0.11010 0.11384 Eigenvalues --- 0.11587 0.11931 0.11987 0.12414 0.12460 Eigenvalues --- 0.14241 0.15706 0.15825 0.18224 0.18866 Eigenvalues --- 0.21149 0.23054 0.25284 0.26508 0.27061 Eigenvalues --- 0.27794 0.29908 0.31442 0.31869 0.31907 Eigenvalues --- 0.32258 0.32611 0.32668 0.32866 0.32903 Eigenvalues --- 0.33247 0.33672 0.34163 0.36888 0.39571 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68566 0.52219 0.38045 -0.12988 0.11394 D22 A9 D26 A18 D2 1 -0.10190 -0.07135 0.07011 -0.06980 0.06512 RFO step: Lambda0=3.954930453D-06 Lambda=-1.77841107D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15467914 RMS(Int)= 0.03785867 Iteration 2 RMS(Cart)= 0.11528739 RMS(Int)= 0.00596668 Iteration 3 RMS(Cart)= 0.00893598 RMS(Int)= 0.00002454 Iteration 4 RMS(Cart)= 0.00003509 RMS(Int)= 0.00000244 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84356 -0.00003 0.00000 0.00012 0.00012 2.84368 R2 2.88405 0.00015 0.00000 0.00045 0.00045 2.88451 R3 2.07600 0.00002 0.00000 -0.00016 -0.00016 2.07584 R4 2.06622 -0.00010 0.00000 -0.00014 -0.00014 2.06608 R5 2.70712 0.00002 0.00000 0.00035 0.00035 2.70747 R6 2.05076 0.00000 0.00000 0.00019 0.00019 2.05095 R7 4.25775 0.00021 0.00000 -0.00487 -0.00487 4.25288 R8 2.05921 -0.00007 0.00000 0.00019 0.00019 2.05940 R9 2.06371 0.00004 0.00000 -0.00015 -0.00015 2.06356 R10 2.36659 0.00018 0.00000 0.00279 0.00279 2.36939 R11 2.06007 0.00003 0.00000 0.00015 0.00015 2.06022 R12 2.06597 0.00006 0.00000 0.00007 0.00007 2.06604 R13 2.06414 -0.00004 0.00000 -0.00009 -0.00009 2.06404 R14 2.70132 -0.00016 0.00000 -0.00765 -0.00765 2.69368 R15 2.62444 -0.00040 0.00000 -0.00001 -0.00001 2.62443 R16 2.09791 -0.00006 0.00000 -0.00235 -0.00235 2.09556 R17 2.89805 -0.00053 0.00000 0.00244 0.00244 2.90050 R18 2.09857 0.00013 0.00000 0.00016 0.00016 2.09873 R19 2.06843 -0.00013 0.00000 -0.00037 -0.00037 2.06806 R20 2.07148 0.00005 0.00000 0.00048 0.00048 2.07196 R21 2.06778 0.00016 0.00000 0.00001 0.00001 2.06780 A1 2.03368 -0.00068 0.00000 -0.00327 -0.00327 2.03041 A2 1.82621 0.00029 0.00000 0.00186 0.00186 1.82807 A3 1.90656 0.00026 0.00000 0.00101 0.00101 1.90756 A4 1.90211 0.00005 0.00000 0.00008 0.00008 1.90219 A5 1.93720 0.00021 0.00000 0.00020 0.00020 1.93740 A6 1.84585 -0.00009 0.00000 0.00054 0.00054 1.84638 A7 2.06853 0.00126 0.00000 0.00436 0.00436 2.07289 A8 2.00173 -0.00059 0.00000 -0.00184 -0.00184 1.99989 A9 1.79346 -0.00031 0.00000 -0.00090 -0.00090 1.79255 A10 2.02411 -0.00057 0.00000 -0.00246 -0.00246 2.02165 A11 1.90256 -0.00019 0.00000 0.00053 0.00053 1.90309 A12 1.58377 0.00014 0.00000 -0.00057 -0.00057 1.58320 A13 1.99828 -0.00053 0.00000 -0.00405 -0.00406 1.99422 A14 1.98375 0.00075 0.00000 0.00300 0.00300 1.98674 A15 1.84558 -0.00028 0.00000 -0.00343 -0.00344 1.84214 A16 1.94134 -0.00007 0.00000 -0.00048 -0.00047 1.94087 A17 1.83294 0.00017 0.00000 0.00192 0.00191 1.83485 A18 1.84546 -0.00006 0.00000 0.00347 0.00347 1.84893 A19 1.94146 -0.00002 0.00000 -0.00085 -0.00085 1.94061 A20 1.93819 -0.00003 0.00000 -0.00041 -0.00041 1.93778 A21 1.92580 0.00013 0.00000 0.00103 0.00103 1.92684 A22 1.88663 -0.00002 0.00000 0.00003 0.00003 1.88666 A23 1.89014 -0.00003 0.00000 0.00013 0.00013 1.89027 A24 1.87963 -0.00004 0.00000 0.00010 0.00010 1.87972 A25 1.88921 0.00083 0.00000 0.00291 0.00291 1.89213 A26 1.95318 0.00073 0.00000 -0.00440 -0.00440 1.94878 A27 1.98263 -0.00218 0.00000 0.00253 0.00253 1.98516 A28 1.93892 0.00084 0.00000 -0.00085 -0.00085 1.93807 A29 1.87485 0.00041 0.00000 0.00215 0.00216 1.87701 A30 1.83234 -0.00020 0.00000 -0.00054 -0.00055 1.83179 A31 1.87365 0.00054 0.00000 0.00114 0.00114 1.87479 A32 1.93177 -0.00023 0.00000 -0.00191 -0.00191 1.92986 A33 1.94231 -0.00005 0.00000 0.00190 0.00190 1.94421 A34 1.93098 -0.00008 0.00000 -0.00042 -0.00043 1.93055 A35 1.88821 0.00016 0.00000 0.00043 0.00043 1.88864 A36 1.88265 0.00011 0.00000 -0.00034 -0.00034 1.88230 A37 1.88598 0.00011 0.00000 0.00036 0.00035 1.88634 A38 3.24208 -0.00054 0.00000 0.00126 0.00125 3.24333 A39 3.13858 0.00050 0.00000 0.02234 0.02234 3.16092 D1 -3.07176 0.00016 0.00000 0.00605 0.00605 -3.06572 D2 -0.57636 0.00007 0.00000 0.00514 0.00514 -0.57123 D3 1.11345 -0.00009 0.00000 0.00353 0.00353 1.11698 D4 -0.97038 0.00003 0.00000 0.00556 0.00556 -0.96483 D5 1.52502 -0.00006 0.00000 0.00465 0.00465 1.52967 D6 -3.06836 -0.00022 0.00000 0.00304 0.00304 -3.06532 D7 0.99934 0.00018 0.00000 0.00751 0.00752 1.00686 D8 -2.78844 0.00009 0.00000 0.00661 0.00661 -2.78184 D9 -1.09863 -0.00007 0.00000 0.00500 0.00500 -1.09364 D10 -1.15328 0.00005 0.00000 0.02387 0.02387 -1.12941 D11 0.94880 -0.00001 0.00000 0.02306 0.02306 0.97186 D12 3.03170 0.00001 0.00000 0.02358 0.02358 3.05529 D13 3.06951 0.00008 0.00000 0.02355 0.02355 3.09306 D14 -1.11159 0.00002 0.00000 0.02273 0.02273 -1.08885 D15 0.97132 0.00004 0.00000 0.02326 0.02326 0.99458 D16 1.04352 0.00004 0.00000 0.02274 0.02274 1.06626 D17 -3.13758 -0.00002 0.00000 0.02192 0.02192 -3.11566 D18 -1.05467 0.00000 0.00000 0.02245 0.02245 -1.03223 D19 -3.02690 -0.00032 0.00000 -0.00352 -0.00352 -3.03042 D20 -0.76931 -0.00021 0.00000 -0.00518 -0.00518 -0.77449 D21 1.24729 -0.00007 0.00000 -0.00155 -0.00156 1.24573 D22 0.76895 -0.00023 0.00000 -0.00287 -0.00287 0.76608 D23 3.02654 -0.00012 0.00000 -0.00453 -0.00453 3.02201 D24 -1.24005 0.00002 0.00000 -0.00090 -0.00090 -1.24096 D25 -0.98597 -0.00004 0.00000 -0.00140 -0.00140 -0.98737 D26 1.27162 0.00007 0.00000 -0.00306 -0.00306 1.26856 D27 -2.99497 0.00021 0.00000 0.00057 0.00057 -2.99440 D28 3.01641 -0.00042 0.00000 0.19740 0.19740 -3.06937 D29 0.89405 0.00009 0.00000 0.19737 0.19736 1.09141 D30 -1.13777 0.00004 0.00000 0.19712 0.19713 -0.94064 D31 1.71310 0.00063 0.00000 0.39004 0.39004 2.10314 D32 -2.44326 0.00009 0.00000 0.39141 0.39140 -2.05185 D33 -0.32876 -0.00014 0.00000 0.39407 0.39407 0.06531 D34 1.03935 0.00008 0.00000 -0.00341 -0.00341 1.03594 D35 3.13967 0.00009 0.00000 -0.00289 -0.00289 3.13677 D36 -1.04654 0.00014 0.00000 -0.00147 -0.00147 -1.04802 D37 -3.07404 -0.00016 0.00000 -0.00574 -0.00574 -3.07978 D38 -0.97372 -0.00015 0.00000 -0.00523 -0.00523 -0.97894 D39 1.12326 -0.00010 0.00000 -0.00381 -0.00381 1.11945 D40 -1.11131 0.00006 0.00000 -0.00483 -0.00483 -1.11614 D41 0.98901 0.00007 0.00000 -0.00431 -0.00431 0.98470 D42 3.08598 0.00012 0.00000 -0.00289 -0.00289 3.08309 Item Value Threshold Converged? Maximum Force 0.002180 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 1.101389 0.001800 NO RMS Displacement 0.259576 0.001200 NO Predicted change in Energy=-6.488418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286872 -0.141116 -0.148523 2 6 0 0.084396 0.024982 1.300281 3 6 0 1.459208 -0.111381 1.679785 4 1 0 1.631401 -0.086025 2.755586 5 1 0 1.961457 -0.964754 1.219418 6 1 0 -0.477455 0.790762 1.825464 7 6 0 -1.748090 0.116478 -0.506896 8 1 0 -2.404720 -0.613038 -0.032319 9 1 0 -2.060657 1.113900 -0.186334 10 1 0 -1.891509 0.054965 -1.587935 11 1 0 0.344961 0.580852 -0.683517 12 1 0 0.032823 -1.128450 -0.492497 13 1 0 2.034183 0.908990 1.232207 14 8 0 2.806665 2.025603 0.798268 15 6 0 4.138124 1.786580 1.112616 16 1 0 4.779232 1.790034 0.207810 17 6 0 4.730435 2.798360 2.103229 18 1 0 4.169853 2.789727 3.043080 19 1 0 5.779322 2.571241 2.327771 20 1 0 4.682635 3.811864 1.693516 21 1 0 4.268664 0.775187 1.552480 22 17 0 -1.118771 -1.588219 2.307674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504813 0.000000 3 C 2.528317 1.432733 0.000000 4 H 3.480898 2.126842 1.089789 0.000000 5 H 2.757648 2.123552 1.091989 1.800254 0.000000 6 H 2.191196 1.085317 2.141435 2.466000 3.065521 7 C 1.526416 2.575319 3.888477 4.701676 4.232016 8 H 2.172900 2.894580 4.255925 4.933602 4.555662 9 H 2.173202 2.827901 4.168113 4.870935 4.740711 10 H 2.164536 3.499556 4.683265 5.594367 4.875080 11 H 1.098485 2.076618 2.702949 3.731901 2.936515 12 H 1.093322 2.132398 2.790666 3.767247 2.584004 13 H 2.897660 2.141908 1.253826 1.863591 1.875198 14 O 3.893720 3.415442 2.675708 3.109873 3.135917 15 C 4.988694 4.423929 3.331745 3.534071 3.509861 16 H 5.433390 5.133263 4.099348 4.463139 4.068423 17 C 6.235725 5.470103 4.398502 4.283603 4.754933 18 H 6.215993 5.231837 4.197928 3.846602 4.722170 19 H 7.091377 6.322290 5.126377 4.944628 5.320508 20 H 6.611744 5.969833 5.077650 5.062763 5.517759 21 H 4.948326 4.258463 2.948772 3.023956 2.908871 22 Cl 2.969691 2.250527 3.036654 3.165542 3.325780 6 7 8 9 10 6 H 0.000000 7 C 2.740269 0.000000 8 H 3.022642 1.090221 0.000000 9 H 2.580364 1.093301 1.767601 0.000000 10 H 3.767259 1.092244 1.769055 1.764777 0.000000 11 H 2.648663 2.151209 3.067602 2.513629 2.469074 12 H 3.052327 2.172949 2.533581 3.082942 2.510679 13 H 2.583458 4.237705 4.859985 4.338429 4.908525 14 O 3.655872 5.108229 5.900071 5.048908 5.625853 15 C 4.775287 6.329263 7.062425 6.369039 6.829930 16 H 5.590001 6.776248 7.579023 6.884519 7.122777 17 C 5.588355 7.481746 8.191986 7.361959 8.062323 18 H 5.203453 7.400719 8.016352 7.215038 8.103415 19 H 6.524544 8.409705 9.093306 8.361211 8.972517 20 H 5.980886 7.736402 8.531640 7.502323 8.252369 21 H 4.753988 6.393454 6.998058 6.572557 6.951882 22 Cl 2.510650 3.350200 2.842571 3.795876 4.298016 11 12 13 14 15 11 H 0.000000 12 H 1.748037 0.000000 13 H 2.575101 3.336347 0.000000 14 O 3.216050 4.394124 1.425432 0.000000 15 C 4.366687 5.284627 2.282769 1.388787 0.000000 16 H 4.681810 5.615727 3.059563 2.072476 1.108921 17 C 5.649396 6.650202 3.405609 2.449687 1.534876 18 H 5.778967 6.705777 3.373058 2.735205 2.175776 19 H 6.523940 7.393503 4.241392 3.387299 2.187653 20 H 5.908057 7.127841 3.956487 2.740705 2.176170 21 H 4.520276 5.074260 2.261279 2.066353 1.110602 22 Cl 3.974243 3.062436 4.163388 5.545003 6.360218 16 17 18 19 20 16 H 0.000000 17 C 2.147491 0.000000 18 H 3.067488 1.094370 0.000000 19 H 2.470769 1.096434 1.774766 0.000000 20 H 2.510866 1.094231 1.768907 1.773174 0.000000 21 H 1.760322 2.147041 2.507992 2.471634 3.068008 22 Cl 7.113963 7.314170 6.904838 8.055135 7.949491 21 22 21 H 0.000000 22 Cl 5.931312 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.473372 1.230371 0.420868 2 6 0 0.979895 -0.041225 -0.214728 3 6 0 -0.157388 -0.700603 0.354949 4 1 0 -0.385207 -1.667612 -0.092974 5 1 0 -0.129004 -0.766897 1.444553 6 1 0 1.043082 -0.058605 -1.298065 7 6 0 2.622327 1.940961 -0.289702 8 1 0 3.526878 1.332429 -0.282121 9 1 0 2.366559 2.156260 -1.330633 10 1 0 2.844015 2.891178 0.201153 11 1 0 0.597728 1.893464 0.435861 12 1 0 1.719359 1.038662 1.468766 13 1 0 -1.140557 0.027250 0.079834 14 8 0 -2.343185 0.746934 -0.180161 15 6 0 -3.387173 0.108279 0.476296 16 1 0 -3.884217 0.780087 1.205218 17 6 0 -4.470284 -0.433943 -0.466420 18 1 0 -4.042072 -1.154398 -1.170141 19 1 0 -5.271629 -0.933758 0.090533 20 1 0 -4.916579 0.378367 -1.048068 21 1 0 -3.015000 -0.745621 1.081091 22 17 0 2.768684 -1.398195 -0.060664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5476395 0.5036027 0.4382767 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.7655174679 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.44D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999252 0.038457 0.002656 0.003123 Ang= 4.43 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9419952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1133 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1241 375. Error on total polarization charges = 0.02478 SCF Done: E(RB3LYP) = -772.718151113 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024214 0.000107368 -0.000039686 2 6 0.000228566 -0.000072943 -0.000208802 3 6 -0.000324262 -0.000446151 -0.000237317 4 1 -0.000110970 0.000220804 -0.000062076 5 1 0.000168112 0.000017557 0.000109390 6 1 0.000027017 -0.000001451 0.000026225 7 6 -0.000033666 0.000025269 0.000038341 8 1 -0.000008569 -0.000029678 -0.000030867 9 1 -0.000020252 0.000021436 0.000037090 10 1 -0.000027899 0.000055220 0.000014207 11 1 -0.000063679 -0.000019654 -0.000064460 12 1 -0.000019248 0.000062573 0.000020208 13 1 0.000145866 0.000363883 0.000414477 14 8 0.000141800 0.000189250 0.000160565 15 6 0.000216172 -0.000463060 -0.000043357 16 1 -0.000064232 0.000059999 -0.000029950 17 6 -0.000337418 0.000096606 -0.000053242 18 1 0.000038045 -0.000107182 -0.000022789 19 1 0.000022053 -0.000044053 -0.000030699 20 1 -0.000121333 0.000155149 -0.000131175 21 1 0.000187805 -0.000041657 0.000050905 22 17 -0.000068123 -0.000149284 0.000083012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463060 RMS 0.000153645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893567 RMS 0.000194816 Search for a saddle point. Step number 42 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 13 14 16 17 18 19 20 22 23 24 26 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03790 -0.00213 0.00055 0.00196 0.00233 Eigenvalues --- 0.00331 0.00712 0.01323 0.02644 0.03049 Eigenvalues --- 0.03249 0.03709 0.03834 0.04286 0.04410 Eigenvalues --- 0.04462 0.04488 0.04510 0.04971 0.05098 Eigenvalues --- 0.05379 0.06060 0.07372 0.07412 0.08074 Eigenvalues --- 0.08671 0.10101 0.10242 0.10978 0.11361 Eigenvalues --- 0.11584 0.11933 0.11987 0.12400 0.12459 Eigenvalues --- 0.14240 0.15705 0.15824 0.18211 0.18864 Eigenvalues --- 0.21146 0.23000 0.25285 0.26507 0.27059 Eigenvalues --- 0.27793 0.29908 0.31442 0.31868 0.31906 Eigenvalues --- 0.32258 0.32611 0.32668 0.32866 0.32904 Eigenvalues --- 0.33247 0.33672 0.34163 0.36889 0.39563 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68657 0.52139 0.38096 -0.12985 0.10754 D22 A18 A9 D24 D26 1 -0.10719 -0.07203 -0.07036 -0.06854 0.06492 RFO step: Lambda0=1.523927643D-06 Lambda=-2.13657906D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13027996 RMS(Int)= 0.03807330 Iteration 2 RMS(Cart)= 0.11861680 RMS(Int)= 0.00712249 Iteration 3 RMS(Cart)= 0.01701728 RMS(Int)= 0.00008182 Iteration 4 RMS(Cart)= 0.00016489 RMS(Int)= 0.00000784 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84368 0.00005 0.00000 0.00033 0.00033 2.84402 R2 2.88451 0.00008 0.00000 -0.00045 -0.00045 2.88406 R3 2.07584 -0.00002 0.00000 -0.00069 -0.00069 2.07515 R4 2.06608 -0.00006 0.00000 -0.00002 -0.00002 2.06606 R5 2.70747 -0.00000 0.00000 0.00083 0.00083 2.70830 R6 2.05095 0.00000 0.00000 -0.00002 -0.00002 2.05093 R7 4.25288 0.00018 0.00000 -0.00002 -0.00002 4.25286 R8 2.05940 -0.00007 0.00000 -0.00034 -0.00034 2.05907 R9 2.06356 0.00001 0.00000 0.00018 0.00018 2.06374 R10 2.36939 0.00016 0.00000 -0.00100 -0.00100 2.36839 R11 2.06022 0.00001 0.00000 0.00018 0.00018 2.06040 R12 2.06604 0.00003 0.00000 -0.00004 -0.00004 2.06600 R13 2.06404 -0.00001 0.00000 0.00023 0.00023 2.06427 R14 2.69368 -0.00005 0.00000 -0.00059 -0.00059 2.69309 R15 2.62443 -0.00005 0.00000 -0.00047 -0.00047 2.62396 R16 2.09556 -0.00001 0.00000 0.00178 0.00178 2.09733 R17 2.90050 -0.00025 0.00000 -0.00215 -0.00215 2.89834 R18 2.09873 0.00009 0.00000 0.00055 0.00055 2.09928 R19 2.06806 -0.00004 0.00000 -0.00005 -0.00005 2.06801 R20 2.07196 0.00002 0.00000 0.00008 0.00008 2.07204 R21 2.06780 0.00020 0.00000 0.00088 0.00088 2.06868 A1 2.03041 -0.00019 0.00000 0.00225 0.00225 2.03266 A2 1.82807 0.00011 0.00000 -0.00023 -0.00023 1.82784 A3 1.90756 0.00007 0.00000 -0.00194 -0.00194 1.90562 A4 1.90219 -0.00001 0.00000 0.00135 0.00134 1.90353 A5 1.93740 0.00007 0.00000 -0.00089 -0.00089 1.93652 A6 1.84638 -0.00003 0.00000 -0.00071 -0.00071 1.84568 A7 2.07289 0.00051 0.00000 -0.00380 -0.00380 2.06909 A8 1.99989 -0.00025 0.00000 0.00272 0.00272 2.00261 A9 1.79255 -0.00006 0.00000 -0.00046 -0.00047 1.79209 A10 2.02165 -0.00023 0.00000 0.00205 0.00205 2.02370 A11 1.90309 -0.00015 0.00000 -0.00083 -0.00084 1.90225 A12 1.58320 0.00007 0.00000 0.00068 0.00068 1.58388 A13 1.99422 -0.00019 0.00000 0.00298 0.00296 1.99718 A14 1.98674 0.00031 0.00000 -0.00397 -0.00399 1.98275 A15 1.84214 -0.00002 0.00000 0.00293 0.00292 1.84506 A16 1.94087 -0.00002 0.00000 0.00054 0.00057 1.94144 A17 1.83485 -0.00001 0.00000 0.00311 0.00310 1.83795 A18 1.84893 -0.00010 0.00000 -0.00556 -0.00555 1.84338 A19 1.94061 0.00001 0.00000 0.00038 0.00038 1.94099 A20 1.93778 -0.00001 0.00000 0.00071 0.00071 1.93849 A21 1.92684 0.00004 0.00000 -0.00104 -0.00104 1.92579 A22 1.88666 0.00000 0.00000 0.00123 0.00122 1.88789 A23 1.89027 -0.00002 0.00000 -0.00067 -0.00067 1.88960 A24 1.87972 -0.00002 0.00000 -0.00063 -0.00063 1.87909 A25 1.89213 0.00084 0.00000 0.02542 0.02542 1.91755 A26 1.94878 0.00016 0.00000 -0.00189 -0.00189 1.94690 A27 1.98516 -0.00089 0.00000 -0.00106 -0.00107 1.98409 A28 1.93807 0.00048 0.00000 0.00240 0.00240 1.94047 A29 1.87701 0.00019 0.00000 -0.00112 -0.00113 1.87588 A30 1.83179 -0.00007 0.00000 0.00039 0.00039 1.83218 A31 1.87479 0.00019 0.00000 0.00142 0.00142 1.87620 A32 1.92986 -0.00005 0.00000 0.00107 0.00107 1.93094 A33 1.94421 -0.00004 0.00000 0.00013 0.00013 1.94434 A34 1.93055 -0.00013 0.00000 -0.00222 -0.00222 1.92834 A35 1.88864 0.00003 0.00000 -0.00173 -0.00173 1.88690 A36 1.88230 0.00009 0.00000 0.00146 0.00146 1.88376 A37 1.88634 0.00010 0.00000 0.00135 0.00135 1.88769 A38 3.24333 -0.00079 0.00000 -0.02374 -0.02375 3.21959 A39 3.16092 0.00049 0.00000 0.01287 0.01288 3.17380 D1 -3.06572 0.00005 0.00000 0.00768 0.00768 -3.05804 D2 -0.57123 0.00001 0.00000 0.00999 0.00999 -0.56123 D3 1.11698 -0.00001 0.00000 0.01131 0.01131 1.12828 D4 -0.96483 0.00001 0.00000 0.01055 0.01055 -0.95427 D5 1.52967 -0.00004 0.00000 0.01287 0.01287 1.54254 D6 -3.06532 -0.00006 0.00000 0.01419 0.01419 -3.05113 D7 1.00686 0.00005 0.00000 0.00879 0.00879 1.01565 D8 -2.78184 0.00001 0.00000 0.01111 0.01111 -2.77073 D9 -1.09364 -0.00001 0.00000 0.01242 0.01242 -1.08121 D10 -1.12941 -0.00002 0.00000 0.01022 0.01022 -1.11919 D11 0.97186 -0.00002 0.00000 0.01251 0.01251 0.98437 D12 3.05529 -0.00002 0.00000 0.01150 0.01150 3.06679 D13 3.09306 -0.00002 0.00000 0.00804 0.00804 3.10110 D14 -1.08885 -0.00002 0.00000 0.01033 0.01033 -1.07853 D15 0.99458 -0.00003 0.00000 0.00932 0.00932 1.00389 D16 1.06626 -0.00002 0.00000 0.00860 0.00860 1.07486 D17 -3.11566 -0.00002 0.00000 0.01089 0.01089 -3.10477 D18 -1.03223 -0.00002 0.00000 0.00988 0.00988 -1.02235 D19 -3.03042 -0.00019 0.00000 -0.00280 -0.00280 -3.03321 D20 -0.77449 -0.00010 0.00000 -0.00297 -0.00297 -0.77746 D21 1.24573 -0.00007 0.00000 -0.00994 -0.00995 1.23578 D22 0.76608 -0.00014 0.00000 -0.00535 -0.00534 0.76073 D23 3.02201 -0.00006 0.00000 -0.00552 -0.00552 3.01649 D24 -1.24096 -0.00002 0.00000 -0.01249 -0.01250 -1.25346 D25 -0.98737 -0.00004 0.00000 -0.00660 -0.00660 -0.99396 D26 1.26856 0.00004 0.00000 -0.00677 -0.00677 1.26179 D27 -2.99440 0.00008 0.00000 -0.01375 -0.01375 -3.00816 D28 -3.06937 -0.00000 0.00000 0.42183 0.42181 -2.64756 D29 1.09141 0.00012 0.00000 0.41307 0.41304 1.50445 D30 -0.94064 0.00005 0.00000 0.40893 0.40898 -0.53166 D31 2.10314 0.00011 0.00000 -0.11990 -0.11990 1.98324 D32 -2.05185 -0.00018 0.00000 -0.12362 -0.12362 -2.17547 D33 0.06531 -0.00021 0.00000 -0.12073 -0.12073 -0.05543 D34 1.03594 0.00018 0.00000 0.01861 0.01861 1.05455 D35 3.13677 0.00016 0.00000 0.01723 0.01723 -3.12918 D36 -1.04802 0.00018 0.00000 0.01753 0.01753 -1.03049 D37 -3.07978 -0.00009 0.00000 0.01462 0.01462 -3.06515 D38 -0.97894 -0.00010 0.00000 0.01324 0.01324 -0.96570 D39 1.11945 -0.00008 0.00000 0.01354 0.01354 1.13299 D40 -1.11614 0.00002 0.00000 0.01521 0.01521 -1.10093 D41 0.98470 -0.00000 0.00000 0.01383 0.01383 0.99852 D42 3.08309 0.00002 0.00000 0.01413 0.01413 3.09722 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.878572 0.001800 NO RMS Displacement 0.247968 0.001200 NO Predicted change in Energy=-7.282997D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201114 -0.115625 -0.114601 2 6 0 0.001687 0.006179 1.371679 3 6 0 1.335982 -0.068985 1.889354 4 1 0 1.397353 -0.079982 2.977179 5 1 0 1.930203 -0.873857 1.451478 6 1 0 -0.659670 0.711937 1.864019 7 6 0 -1.625469 0.083608 -0.625227 8 1 0 -2.292299 -0.691487 -0.246600 9 1 0 -2.021463 1.054708 -0.316328 10 1 0 -1.645738 0.049417 -1.716867 11 1 0 0.447031 0.657055 -0.549045 12 1 0 0.206472 -1.071059 -0.455707 13 1 0 1.897187 0.994823 1.537052 14 8 0 2.634068 2.163478 1.187445 15 6 0 3.985013 1.857840 1.089610 16 1 0 4.351242 1.958452 0.046755 17 6 0 4.879943 2.730504 1.978378 18 1 0 4.612206 2.609278 3.032516 19 1 0 5.937866 2.466470 1.862851 20 1 0 4.762052 3.787753 1.720127 21 1 0 4.177339 0.797761 1.360397 22 17 0 -1.194607 -1.721726 2.176698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504989 0.000000 3 C 2.526000 1.433172 0.000000 4 H 3.480729 2.129070 1.089611 0.000000 5 H 2.751369 2.121321 1.092086 1.800536 0.000000 6 H 2.193187 1.085306 2.143155 2.469334 3.064698 7 C 1.526178 2.577065 3.888007 4.705481 4.227558 8 H 2.173037 2.892738 4.256081 4.937633 4.554804 9 H 2.173486 2.835827 4.171350 4.880883 4.739215 10 H 2.163662 3.500713 4.680759 5.595643 4.866025 11 H 1.098121 2.076331 2.695025 3.725667 2.923283 12 H 1.093313 2.131131 2.789132 3.766317 2.578273 13 H 2.892045 2.144221 1.253298 1.865210 1.870930 14 O 3.863664 3.408418 2.676115 3.125016 3.128984 15 C 4.782087 4.401716 3.371885 3.743535 3.437348 16 H 5.005176 4.948275 4.073999 4.633364 3.982042 17 C 6.188551 5.620269 4.517159 4.585289 4.687218 18 H 6.363765 5.548999 4.383327 4.191713 4.671729 19 H 6.947274 6.444571 5.254195 5.323758 5.233390 20 H 6.575379 6.089565 5.161494 5.278329 5.460966 21 H 4.709644 4.250035 3.017341 3.333577 2.802182 22 Cl 2.969282 2.250518 3.036116 3.170859 3.318020 6 7 8 9 10 6 H 0.000000 7 C 2.742975 0.000000 8 H 3.014927 1.090317 0.000000 9 H 2.593431 1.093282 1.768448 0.000000 10 H 3.772798 1.092364 1.768803 1.764452 0.000000 11 H 2.655311 2.151721 3.068218 2.511125 2.472390 12 H 3.051296 2.172096 2.536071 3.082532 2.505329 13 H 2.593155 4.232596 4.855599 4.335253 4.902458 14 O 3.662436 5.074968 5.871661 5.016441 5.587578 15 C 4.846224 6.129117 6.905734 6.220888 6.546149 16 H 5.474075 6.299816 7.158552 6.446701 6.535943 17 C 5.897034 7.490341 8.252370 7.463470 7.964144 18 H 5.723458 7.659418 8.325853 7.591905 8.262651 19 H 6.826849 8.310993 9.064109 8.372145 8.727403 20 H 6.235096 7.747374 8.584606 7.591625 8.176054 21 H 4.863914 6.174569 6.830557 6.426708 6.628559 22 Cl 2.511303 3.360901 2.852839 3.821970 4.301200 11 12 13 14 15 11 H 0.000000 12 H 1.747272 0.000000 13 H 2.562975 3.331287 0.000000 14 O 3.172986 4.365250 1.425122 0.000000 15 C 4.079754 5.024324 2.303046 1.388539 0.000000 16 H 4.158302 5.158442 3.028523 2.071690 1.109862 17 C 5.507973 6.497537 3.479108 2.447662 1.533738 18 H 5.829875 6.717372 3.494883 2.741543 2.175527 19 H 6.264223 7.123110 4.312653 3.385713 2.186770 20 H 5.793947 7.006827 4.005175 2.729530 2.173915 21 H 4.192966 4.749580 2.295459 2.068038 1.110892 22 Cl 3.972814 3.052204 4.165090 5.543662 6.389328 16 17 18 19 20 16 H 0.000000 17 C 2.146336 0.000000 18 H 3.066993 1.094343 0.000000 19 H 2.464480 1.096476 1.773664 0.000000 20 H 2.513022 1.094699 1.770204 1.774457 0.000000 21 H 1.761562 2.147336 2.503335 2.477197 3.067792 22 Cl 6.988334 7.534046 7.294456 8.277176 8.126783 21 22 21 H 0.000000 22 Cl 5.989320 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.355241 1.204272 0.423545 2 6 0 1.016163 -0.078688 -0.286407 3 6 0 -0.113631 -0.834722 0.167421 4 1 0 -0.235454 -1.800646 -0.321866 5 1 0 -0.166719 -0.932140 1.253857 6 1 0 1.174362 -0.059261 -1.359945 7 6 0 2.496104 2.027719 -0.167712 8 1 0 3.441810 1.487869 -0.113009 9 1 0 2.302792 2.271351 -1.215824 10 1 0 2.606931 2.968491 0.376277 11 1 0 0.430537 1.795515 0.388542 12 1 0 1.532742 0.993345 1.481532 13 1 0 -1.122548 -0.167773 -0.161245 14 8 0 -2.335724 0.507820 -0.481792 15 6 0 -3.316350 0.182462 0.445868 16 1 0 -3.607707 1.062188 1.056595 17 6 0 -4.594756 -0.385721 -0.182780 18 1 0 -4.377043 -1.304483 -0.736012 19 1 0 -5.347063 -0.617574 0.580462 20 1 0 -5.030006 0.334303 -0.883130 21 1 0 -2.943706 -0.564881 1.178464 22 17 0 2.880602 -1.307105 -0.004116 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6549676 0.4961232 0.4338425 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.5511988082 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.51D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999940 0.006249 -0.000819 -0.008924 Ang= 1.25 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9303363. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1265 587. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1475 93. Error on total polarization charges = 0.02479 SCF Done: E(RB3LYP) = -772.718053919 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091841 -0.000141672 0.000100564 2 6 0.000455387 -0.000081645 -0.000177579 3 6 -0.000340379 -0.000483993 -0.000011155 4 1 -0.000319275 0.000157111 0.000032264 5 1 0.000352013 0.000106368 0.000291165 6 1 0.000037956 -0.000029337 -0.000041079 7 6 -0.000029119 0.000061452 -0.000006615 8 1 -0.000037613 0.000091363 -0.000022087 9 1 -0.000069138 -0.000024441 0.000136446 10 1 -0.000071021 0.000066516 0.000057315 11 1 0.000041355 0.000228704 -0.000092683 12 1 -0.000032631 0.000007756 0.000042401 13 1 0.000209065 0.000225556 -0.000383992 14 8 -0.000019030 0.000095386 0.000504065 15 6 -0.000030368 -0.000740164 -0.000862319 16 1 0.000170616 -0.000031616 0.000240343 17 6 -0.000261899 0.000369766 0.000294350 18 1 -0.000167016 0.000122255 -0.000054609 19 1 -0.000023166 0.000020660 -0.000132776 20 1 0.000163995 -0.000117895 0.000104481 21 1 0.000046953 0.000202455 -0.000077157 22 17 -0.000168526 -0.000104587 0.000058656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000862319 RMS 0.000229924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020337 RMS 0.000244925 Search for a saddle point. Step number 43 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 21 22 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03790 0.00022 0.00034 0.00199 0.00236 Eigenvalues --- 0.00331 0.00714 0.01326 0.02647 0.03050 Eigenvalues --- 0.03252 0.03710 0.03839 0.04286 0.04411 Eigenvalues --- 0.04463 0.04488 0.04522 0.04977 0.05100 Eigenvalues --- 0.05383 0.06064 0.07385 0.07412 0.08079 Eigenvalues --- 0.08675 0.10102 0.10242 0.11000 0.11377 Eigenvalues --- 0.11585 0.11933 0.11987 0.12408 0.12462 Eigenvalues --- 0.14240 0.15705 0.15827 0.18221 0.18869 Eigenvalues --- 0.21148 0.23028 0.25291 0.26507 0.27060 Eigenvalues --- 0.27795 0.29909 0.31443 0.31869 0.31907 Eigenvalues --- 0.32258 0.32611 0.32668 0.32867 0.32904 Eigenvalues --- 0.33247 0.33672 0.34163 0.36890 0.39565 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68663 -0.52142 -0.38092 0.12987 -0.10792 D22 A18 A9 D24 D26 1 0.10705 0.07191 0.07023 0.06854 -0.06505 RFO step: Lambda0=4.137831686D-06 Lambda=-1.20308825D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12824349 RMS(Int)= 0.00824346 Iteration 2 RMS(Cart)= 0.01363287 RMS(Int)= 0.00007637 Iteration 3 RMS(Cart)= 0.00015010 RMS(Int)= 0.00000978 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84402 -0.00022 0.00000 -0.00087 -0.00087 2.84315 R2 2.88406 0.00016 0.00000 0.00090 0.00090 2.88496 R3 2.07515 0.00022 0.00000 0.00062 0.00062 2.07577 R4 2.06606 -0.00003 0.00000 -0.00022 -0.00022 2.06584 R5 2.70830 -0.00022 0.00000 0.00031 0.00031 2.70861 R6 2.05093 -0.00006 0.00000 0.00009 0.00009 2.05102 R7 4.25286 0.00019 0.00000 -0.00662 -0.00662 4.24624 R8 2.05907 0.00001 0.00000 0.00016 0.00016 2.05923 R9 2.06374 -0.00000 0.00000 -0.00030 -0.00030 2.06344 R10 2.36839 0.00026 0.00000 -0.00230 -0.00230 2.36609 R11 2.06040 -0.00005 0.00000 -0.00013 -0.00013 2.06027 R12 2.06600 0.00004 0.00000 0.00019 0.00019 2.06619 R13 2.06427 -0.00006 0.00000 -0.00027 -0.00027 2.06400 R14 2.69309 -0.00014 0.00000 0.00752 0.00752 2.70061 R15 2.62396 -0.00002 0.00000 -0.00033 -0.00033 2.62363 R16 2.09733 -0.00017 0.00000 0.00001 0.00001 2.09735 R17 2.89834 0.00018 0.00000 0.00053 0.00053 2.89887 R18 2.09928 -0.00020 0.00000 -0.00041 -0.00041 2.09887 R19 2.06801 -0.00003 0.00000 -0.00034 -0.00034 2.06767 R20 2.07204 -0.00001 0.00000 0.00011 0.00011 2.07215 R21 2.06868 -0.00016 0.00000 -0.00057 -0.00057 2.06811 A1 2.03266 -0.00065 0.00000 -0.00527 -0.00528 2.02738 A2 1.82784 0.00018 0.00000 -0.00104 -0.00105 1.82679 A3 1.90562 0.00024 0.00000 0.00385 0.00386 1.90948 A4 1.90353 0.00007 0.00000 -0.00081 -0.00082 1.90271 A5 1.93652 0.00025 0.00000 0.00199 0.00200 1.93851 A6 1.84568 -0.00005 0.00000 0.00166 0.00166 1.84734 A7 2.06909 0.00086 0.00000 0.00699 0.00697 2.07606 A8 2.00261 -0.00047 0.00000 -0.00593 -0.00593 1.99668 A9 1.79209 -0.00017 0.00000 0.00258 0.00255 1.79464 A10 2.02370 -0.00038 0.00000 -0.00632 -0.00632 2.01738 A11 1.90225 -0.00006 0.00000 0.00249 0.00246 1.90471 A12 1.58388 0.00007 0.00000 0.00146 0.00148 1.58536 A13 1.99718 -0.00045 0.00000 -0.00622 -0.00623 1.99096 A14 1.98275 0.00078 0.00000 0.00923 0.00924 1.99199 A15 1.84506 -0.00051 0.00000 -0.00856 -0.00857 1.83649 A16 1.94144 -0.00010 0.00000 0.00068 0.00068 1.94212 A17 1.83795 0.00037 0.00000 0.00394 0.00389 1.84184 A18 1.84338 -0.00012 0.00000 0.00046 0.00049 1.84387 A19 1.94099 0.00008 0.00000 0.00069 0.00069 1.94168 A20 1.93849 -0.00006 0.00000 -0.00152 -0.00152 1.93697 A21 1.92579 0.00013 0.00000 0.00201 0.00201 1.92780 A22 1.88789 -0.00009 0.00000 -0.00170 -0.00170 1.88618 A23 1.88960 -0.00006 0.00000 0.00015 0.00015 1.88976 A24 1.87909 -0.00002 0.00000 0.00033 0.00033 1.87942 A25 1.91755 0.00027 0.00000 -0.00429 -0.00429 1.91326 A26 1.94690 0.00055 0.00000 0.00660 0.00659 1.95349 A27 1.98409 -0.00102 0.00000 -0.00711 -0.00711 1.97698 A28 1.94047 0.00031 0.00000 0.00151 0.00149 1.94196 A29 1.87588 0.00008 0.00000 -0.00044 -0.00043 1.87545 A30 1.83218 -0.00010 0.00000 0.00007 0.00006 1.83224 A31 1.87620 0.00024 0.00000 -0.00033 -0.00033 1.87587 A32 1.93094 -0.00007 0.00000 -0.00195 -0.00195 1.92898 A33 1.94434 -0.00013 0.00000 0.00005 0.00005 1.94439 A34 1.92834 0.00022 0.00000 0.00153 0.00153 1.92987 A35 1.88690 0.00016 0.00000 0.00241 0.00241 1.88931 A36 1.88376 -0.00009 0.00000 -0.00052 -0.00052 1.88324 A37 1.88769 -0.00009 0.00000 -0.00151 -0.00151 1.88618 A38 3.21959 -0.00032 0.00000 -0.00226 -0.00226 3.21733 A39 3.17380 -0.00015 0.00000 -0.01142 -0.01141 3.16239 D1 -3.05804 0.00023 0.00000 0.01105 0.01105 -3.04699 D2 -0.56123 0.00008 0.00000 0.00062 0.00062 -0.56061 D3 1.12828 -0.00006 0.00000 0.00188 0.00187 1.13015 D4 -0.95427 0.00006 0.00000 0.00611 0.00612 -0.94816 D5 1.54254 -0.00008 0.00000 -0.00432 -0.00431 1.53822 D6 -3.05113 -0.00022 0.00000 -0.00306 -0.00307 -3.05420 D7 1.01565 0.00020 0.00000 0.00916 0.00917 1.02482 D8 -2.77073 0.00005 0.00000 -0.00126 -0.00126 -2.77199 D9 -1.08121 -0.00009 0.00000 -0.00000 -0.00001 -1.08123 D10 -1.11919 -0.00003 0.00000 -0.01836 -0.01836 -1.13754 D11 0.98437 -0.00013 0.00000 -0.02108 -0.02107 0.96330 D12 3.06679 -0.00010 0.00000 -0.02034 -0.02033 3.04645 D13 3.10110 0.00011 0.00000 -0.01293 -0.01293 3.08817 D14 -1.07853 0.00001 0.00000 -0.01565 -0.01565 -1.09417 D15 1.00389 0.00004 0.00000 -0.01490 -0.01491 0.98899 D16 1.07486 -0.00001 0.00000 -0.01560 -0.01560 1.05926 D17 -3.10477 -0.00011 0.00000 -0.01832 -0.01832 -3.12309 D18 -1.02235 -0.00008 0.00000 -0.01758 -0.01758 -1.03993 D19 -3.03321 -0.00035 0.00000 -0.02131 -0.02130 -3.05452 D20 -0.77746 -0.00018 0.00000 -0.01745 -0.01744 -0.79490 D21 1.23578 -0.00023 0.00000 -0.01738 -0.01741 1.21837 D22 0.76073 -0.00017 0.00000 -0.01098 -0.01097 0.74976 D23 3.01649 -0.00000 0.00000 -0.00712 -0.00711 3.00938 D24 -1.25346 -0.00006 0.00000 -0.00705 -0.00708 -1.26053 D25 -0.99396 -0.00005 0.00000 -0.01134 -0.01132 -1.00528 D26 1.26179 0.00012 0.00000 -0.00747 -0.00746 1.25433 D27 -3.00816 0.00006 0.00000 -0.00741 -0.00742 -3.01558 D28 -2.64756 -0.00045 0.00000 -0.14680 -0.14682 -2.79438 D29 1.50445 0.00015 0.00000 -0.13511 -0.13511 1.36934 D30 -0.53166 0.00007 0.00000 -0.13889 -0.13888 -0.67054 D31 1.98324 0.00020 0.00000 -0.11871 -0.11870 1.86454 D32 -2.17547 -0.00002 0.00000 -0.11951 -0.11952 -2.29499 D33 -0.05543 -0.00021 0.00000 -0.12394 -0.12395 -0.17938 D34 1.05455 -0.00013 0.00000 -0.01490 -0.01489 1.03966 D35 -3.12918 -0.00006 0.00000 -0.01314 -0.01313 3.14087 D36 -1.03049 -0.00011 0.00000 -0.01398 -0.01397 -1.04446 D37 -3.06515 -0.00005 0.00000 -0.01155 -0.01155 -3.07670 D38 -0.96570 0.00002 0.00000 -0.00979 -0.00979 -0.97549 D39 1.13299 -0.00003 0.00000 -0.01063 -0.01063 1.12236 D40 -1.10093 -0.00001 0.00000 -0.01183 -0.01184 -1.11276 D41 0.99852 0.00005 0.00000 -0.01007 -0.01008 0.98845 D42 3.09722 0.00001 0.00000 -0.01091 -0.01092 3.08630 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.547313 0.001800 NO RMS Displacement 0.134461 0.001200 NO Predicted change in Energy=-6.465505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227987 -0.108285 -0.135053 2 6 0 0.022250 -0.040174 1.346955 3 6 0 1.366699 -0.157957 1.829695 4 1 0 1.448244 -0.183972 2.916025 5 1 0 1.936716 -0.967980 1.370076 6 1 0 -0.604955 0.670712 1.875390 7 6 0 -1.662464 0.151897 -0.588105 8 1 0 -2.337890 -0.623811 -0.226560 9 1 0 -2.021959 1.115071 -0.215893 10 1 0 -1.720066 0.175184 -1.678559 11 1 0 0.427926 0.661628 -0.563545 12 1 0 0.139390 -1.062441 -0.521960 13 1 0 1.936835 0.899167 1.475943 14 8 0 2.678189 2.069824 1.126238 15 6 0 4.037629 1.791493 1.171150 16 1 0 4.479952 1.720720 0.155696 17 6 0 4.844647 2.835969 1.952812 18 1 0 4.491218 2.898903 2.986410 19 1 0 5.912251 2.586311 1.969563 20 1 0 4.734546 3.825642 1.498791 21 1 0 4.231136 0.802519 1.638146 22 17 0 -1.197023 -1.753878 2.137948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504528 0.000000 3 C 2.530954 1.433337 0.000000 4 H 3.482034 2.125116 1.089698 0.000000 5 H 2.773162 2.127566 1.091927 1.800898 0.000000 6 H 2.188794 1.085351 2.139205 2.455409 3.066063 7 C 1.526654 2.572860 3.888135 4.697685 4.247668 8 H 2.173897 2.896004 4.262532 4.940052 4.576019 9 H 2.172894 2.820616 4.157888 4.851674 4.746104 10 H 2.165425 3.497968 4.684757 5.592619 4.896228 11 H 1.098451 2.075358 2.698261 3.723372 2.944649 12 H 1.093196 2.133447 2.802617 3.782136 2.611341 13 H 2.880403 2.136501 1.252081 1.867016 1.870146 14 O 3.844590 3.399238 2.679153 3.129808 3.136477 15 C 4.848794 4.416919 3.371631 3.694856 3.473916 16 H 5.059099 4.938720 4.003004 4.520898 3.895109 17 C 6.225707 5.647546 4.590737 4.645791 4.823450 18 H 6.407622 5.594432 4.521615 4.332293 4.908239 19 H 7.027999 6.479056 5.311554 5.338315 5.366306 20 H 6.540028 6.096993 5.226944 5.374508 5.551867 21 H 4.884422 4.302283 3.027243 3.217238 2.910479 22 Cl 2.968761 2.247016 3.035566 3.172924 3.320780 6 7 8 9 10 6 H 0.000000 7 C 2.730623 0.000000 8 H 3.016131 1.090247 0.000000 9 H 2.564921 1.093382 1.767382 0.000000 10 H 3.757602 1.092222 1.768728 1.764630 0.000000 11 H 2.648647 2.151781 3.068493 2.515633 2.468553 12 H 3.050435 2.173860 2.533095 3.083288 2.515355 13 H 2.583107 4.215882 4.846777 4.310565 4.883437 14 O 3.646612 5.045660 5.852075 4.980388 5.549883 15 C 4.827596 6.186624 6.959492 6.253003 6.624526 16 H 5.469565 6.383081 7.219828 6.540622 6.647812 17 C 5.864511 7.483515 8.264900 7.403718 7.960031 18 H 5.671876 7.628303 8.328830 7.473840 8.231685 19 H 6.793552 8.357292 9.121001 8.360170 8.796283 20 H 6.213347 7.666373 8.531929 7.479151 8.067430 21 H 4.843700 6.333563 6.975933 6.529651 6.841848 22 Cl 2.509605 3.358568 2.858239 3.801573 4.308200 11 12 13 14 15 11 H 0.000000 12 H 1.748541 0.000000 13 H 2.548086 3.327211 0.000000 14 O 3.146755 4.355817 1.429103 0.000000 15 C 4.161216 5.119358 2.302711 1.388366 0.000000 16 H 4.249458 5.200546 2.980846 2.076096 1.109867 17 C 5.528764 6.592537 3.526185 2.442077 1.534016 18 H 5.841055 6.851228 3.578454 2.726663 2.174229 19 H 6.340257 7.269594 4.346728 3.381880 2.187100 20 H 5.728105 7.006586 4.048699 2.729523 2.175041 21 H 4.396782 4.988639 2.302057 2.068756 1.110675 22 Cl 3.971549 3.056011 4.159082 5.537285 6.395775 16 17 18 19 20 16 H 0.000000 17 C 2.146255 0.000000 18 H 3.066136 1.094166 0.000000 19 H 2.467962 1.096535 1.775114 0.000000 20 H 2.509865 1.094399 1.769481 1.773290 0.000000 21 H 1.761437 2.147168 2.506050 2.473439 3.067917 22 Cl 6.944797 7.589648 7.397591 8.331108 8.168419 21 22 21 H 0.000000 22 Cl 6.020787 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371830 1.206374 0.442592 2 6 0 1.017611 -0.077713 -0.256877 3 6 0 -0.096820 -0.842802 0.219713 4 1 0 -0.230213 -1.797619 -0.288198 5 1 0 -0.123911 -0.963924 1.304563 6 1 0 1.140223 -0.049670 -1.334915 7 6 0 2.486040 2.033987 -0.193227 8 1 0 3.439655 1.506774 -0.157147 9 1 0 2.260480 2.255716 -1.239861 10 1 0 2.600827 2.985701 0.330236 11 1 0 0.442608 1.792119 0.436094 12 1 0 1.587028 0.999694 1.494281 13 1 0 -1.108894 -0.164846 -0.069746 14 8 0 -2.326059 0.525752 -0.359437 15 6 0 -3.337838 0.053420 0.465649 16 1 0 -3.603655 0.785624 1.256233 17 6 0 -4.625707 -0.293297 -0.292233 18 1 0 -4.432564 -1.064393 -1.044101 19 1 0 -5.402692 -0.663274 0.387326 20 1 0 -5.017735 0.588753 -0.807995 21 1 0 -3.017921 -0.857840 1.014154 22 17 0 2.893208 -1.296391 -0.042302 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6742322 0.4921834 0.4314110 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.2506669173 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.52D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999892 -0.014700 -0.000327 -0.000315 Ang= -1.69 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9462528. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1447 8. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1270. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 1531 202. Error on total polarization charges = 0.02470 SCF Done: E(RB3LYP) = -772.718045626 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023344 0.000017243 0.000039389 2 6 -0.000033354 0.000051869 0.000068998 3 6 -0.000038161 0.000131714 0.000060655 4 1 0.000080933 -0.000055447 0.000002761 5 1 -0.000068420 -0.000039526 -0.000040614 6 1 -0.000007933 -0.000005190 0.000029659 7 6 0.000005348 -0.000023143 0.000001829 8 1 -0.000011573 -0.000013533 -0.000006202 9 1 0.000006784 -0.000002372 0.000000246 10 1 0.000007556 0.000003518 -0.000007851 11 1 0.000052292 0.000031491 -0.000012121 12 1 0.000013788 -0.000019017 -0.000024362 13 1 0.000012760 0.000108459 -0.000017590 14 8 0.000027588 0.000022847 -0.000142850 15 6 0.000019548 0.000096515 0.000088554 16 1 -0.000068052 0.000026942 -0.000010580 17 6 0.000097578 -0.000192875 -0.000059560 18 1 0.000005682 0.000021003 0.000073551 19 1 -0.000007669 0.000013866 0.000020212 20 1 -0.000085468 -0.000065565 0.000011485 21 1 -0.000009458 -0.000068501 -0.000036528 22 17 0.000023575 -0.000040299 -0.000039081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192875 RMS 0.000054127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000441461 RMS 0.000095044 Search for a saddle point. Step number 44 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 22 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03789 -0.00042 0.00078 0.00201 0.00238 Eigenvalues --- 0.00336 0.00711 0.01327 0.02650 0.03050 Eigenvalues --- 0.03255 0.03710 0.03843 0.04286 0.04411 Eigenvalues --- 0.04463 0.04488 0.04527 0.04982 0.05102 Eigenvalues --- 0.05391 0.06064 0.07389 0.07415 0.08083 Eigenvalues --- 0.08679 0.10103 0.10242 0.11011 0.11378 Eigenvalues --- 0.11585 0.11933 0.11987 0.12410 0.12465 Eigenvalues --- 0.14240 0.15705 0.15828 0.18228 0.18873 Eigenvalues --- 0.21148 0.23034 0.25292 0.26507 0.27060 Eigenvalues --- 0.27795 0.29909 0.31443 0.31869 0.31907 Eigenvalues --- 0.32258 0.32611 0.32668 0.32867 0.32904 Eigenvalues --- 0.33247 0.33672 0.34163 0.36891 0.39566 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68662 0.52141 0.38093 -0.12987 0.10779 D22 A18 A9 D24 D26 1 -0.10729 -0.07142 -0.07049 -0.06862 0.06530 RFO step: Lambda0=9.606217381D-08 Lambda=-4.32121505D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14646634 RMS(Int)= 0.03175117 Iteration 2 RMS(Cart)= 0.09352368 RMS(Int)= 0.00369162 Iteration 3 RMS(Cart)= 0.00571331 RMS(Int)= 0.00001613 Iteration 4 RMS(Cart)= 0.00001620 RMS(Int)= 0.00000952 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84315 0.00001 0.00000 -0.00043 -0.00043 2.84272 R2 2.88496 -0.00003 0.00000 0.00003 0.00003 2.88499 R3 2.07577 0.00006 0.00000 -0.00027 -0.00027 2.07550 R4 2.06584 0.00004 0.00000 0.00005 0.00005 2.06589 R5 2.70861 -0.00007 0.00000 -0.00032 -0.00032 2.70830 R6 2.05102 0.00002 0.00000 0.00004 0.00004 2.05106 R7 4.24624 0.00000 0.00000 0.00782 0.00782 4.25407 R8 2.05923 0.00001 0.00000 0.00002 0.00002 2.05925 R9 2.06344 0.00001 0.00000 -0.00014 -0.00014 2.06331 R10 2.36609 0.00002 0.00000 -0.00047 -0.00047 2.36562 R11 2.06027 0.00002 0.00000 -0.00010 -0.00010 2.06017 R12 2.06619 -0.00002 0.00000 0.00001 0.00001 2.06621 R13 2.06400 0.00001 0.00000 -0.00005 -0.00005 2.06396 R14 2.70061 -0.00009 0.00000 0.00209 0.00209 2.70270 R15 2.62363 -0.00004 0.00000 0.00010 0.00010 2.62374 R16 2.09735 -0.00002 0.00000 -0.00242 -0.00242 2.09493 R17 2.89887 -0.00011 0.00000 0.00196 0.00196 2.90083 R18 2.09887 0.00004 0.00000 0.00018 0.00018 2.09906 R19 2.06767 0.00007 0.00000 0.00033 0.00033 2.06800 R20 2.07215 -0.00002 0.00000 0.00014 0.00014 2.07229 R21 2.06811 -0.00005 0.00000 0.00019 0.00019 2.06831 A1 2.02738 0.00013 0.00000 0.00028 0.00028 2.02766 A2 1.82679 -0.00005 0.00000 0.00148 0.00149 1.82827 A3 1.90948 -0.00004 0.00000 0.00013 0.00013 1.90961 A4 1.90271 0.00001 0.00000 -0.00070 -0.00070 1.90202 A5 1.93851 -0.00006 0.00000 -0.00027 -0.00027 1.93824 A6 1.84734 0.00001 0.00000 -0.00097 -0.00097 1.84637 A7 2.07606 -0.00028 0.00000 0.00387 0.00387 2.07993 A8 1.99668 0.00014 0.00000 0.00028 0.00027 1.99695 A9 1.79464 0.00005 0.00000 -0.00106 -0.00105 1.79358 A10 2.01738 0.00013 0.00000 0.00004 0.00003 2.01741 A11 1.90471 0.00003 0.00000 -0.00365 -0.00365 1.90106 A12 1.58536 -0.00001 0.00000 -0.00221 -0.00221 1.58315 A13 1.99096 0.00012 0.00000 -0.00298 -0.00294 1.98802 A14 1.99199 -0.00023 0.00000 0.00055 0.00053 1.99252 A15 1.83649 0.00021 0.00000 0.00858 0.00858 1.84507 A16 1.94212 0.00003 0.00000 -0.00066 -0.00068 1.94144 A17 1.84184 -0.00007 0.00000 -0.00926 -0.00926 1.83258 A18 1.84387 -0.00004 0.00000 0.00413 0.00409 1.84796 A19 1.94168 0.00000 0.00000 -0.00133 -0.00133 1.94035 A20 1.93697 0.00001 0.00000 0.00025 0.00025 1.93722 A21 1.92780 -0.00003 0.00000 -0.00015 -0.00015 1.92765 A22 1.88618 0.00001 0.00000 0.00047 0.00047 1.88665 A23 1.88976 0.00000 0.00000 0.00077 0.00077 1.89052 A24 1.87942 0.00001 0.00000 0.00007 0.00007 1.87949 A25 1.91326 -0.00044 0.00000 -0.01058 -0.01058 1.90268 A26 1.95349 -0.00011 0.00000 -0.00613 -0.00614 1.94735 A27 1.97698 0.00011 0.00000 0.00386 0.00385 1.98083 A28 1.94196 -0.00003 0.00000 -0.00064 -0.00064 1.94132 A29 1.87545 0.00006 0.00000 0.00262 0.00262 1.87807 A30 1.83224 0.00000 0.00000 -0.00021 -0.00022 1.83203 A31 1.87587 -0.00004 0.00000 0.00051 0.00051 1.87638 A32 1.92898 0.00006 0.00000 -0.00104 -0.00104 1.92794 A33 1.94439 0.00006 0.00000 0.00214 0.00214 1.94653 A34 1.92987 -0.00013 0.00000 -0.00280 -0.00280 1.92707 A35 1.88931 -0.00004 0.00000 0.00019 0.00019 1.88950 A36 1.88324 0.00000 0.00000 -0.00021 -0.00021 1.88303 A37 1.88618 0.00004 0.00000 0.00176 0.00176 1.88794 A38 3.21733 0.00042 0.00000 0.01238 0.01239 3.22971 A39 3.16239 0.00014 0.00000 0.01428 0.01429 3.17667 D1 -3.04699 -0.00008 0.00000 -0.01748 -0.01748 -3.06447 D2 -0.56061 -0.00004 0.00000 -0.01131 -0.01131 -0.57192 D3 1.13015 0.00001 0.00000 -0.01425 -0.01425 1.11590 D4 -0.94816 -0.00004 0.00000 -0.01712 -0.01712 -0.96528 D5 1.53822 0.00001 0.00000 -0.01096 -0.01096 1.52726 D6 -3.05420 0.00006 0.00000 -0.01390 -0.01390 -3.06810 D7 1.02482 -0.00007 0.00000 -0.01744 -0.01744 1.00737 D8 -2.77199 -0.00003 0.00000 -0.01128 -0.01128 -2.78327 D9 -1.08123 0.00003 0.00000 -0.01422 -0.01422 -1.09544 D10 -1.13754 -0.00000 0.00000 0.00340 0.00340 -1.13414 D11 0.96330 0.00001 0.00000 0.00326 0.00326 0.96656 D12 3.04645 0.00001 0.00000 0.00341 0.00341 3.04987 D13 3.08817 -0.00002 0.00000 0.00182 0.00182 3.08999 D14 -1.09417 -0.00001 0.00000 0.00168 0.00168 -1.09249 D15 0.98899 -0.00001 0.00000 0.00183 0.00183 0.99082 D16 1.05926 -0.00000 0.00000 0.00357 0.00357 1.06283 D17 -3.12309 0.00001 0.00000 0.00343 0.00343 -3.11966 D18 -1.03993 0.00001 0.00000 0.00358 0.00358 -1.03635 D19 -3.05452 0.00009 0.00000 0.01361 0.01362 -3.04090 D20 -0.79490 0.00003 0.00000 0.01035 0.01035 -0.78455 D21 1.21837 -0.00001 0.00000 0.02099 0.02100 1.23937 D22 0.74976 0.00005 0.00000 0.00727 0.00727 0.75703 D23 3.00938 -0.00001 0.00000 0.00401 0.00400 3.01338 D24 -1.26053 -0.00005 0.00000 0.01465 0.01465 -1.24588 D25 -1.00528 -0.00001 0.00000 0.01190 0.01190 -0.99338 D26 1.25433 -0.00008 0.00000 0.00864 0.00863 1.26297 D27 -3.01558 -0.00012 0.00000 0.01928 0.01928 -2.99629 D28 -2.79438 0.00020 0.00000 -0.24335 -0.24340 -3.03778 D29 1.36934 -0.00004 0.00000 -0.24298 -0.24293 1.12641 D30 -0.67054 0.00008 0.00000 -0.23643 -0.23643 -0.90697 D31 1.86454 0.00007 0.00000 0.36815 0.36816 2.23270 D32 -2.29499 0.00014 0.00000 0.36982 0.36982 -1.92517 D33 -0.17938 0.00015 0.00000 0.37277 0.37277 0.19339 D34 1.03966 -0.00000 0.00000 0.00621 0.00621 1.04587 D35 3.14087 0.00003 0.00000 0.00717 0.00717 -3.13514 D36 -1.04446 0.00004 0.00000 0.00893 0.00893 -1.03553 D37 -3.07670 -0.00003 0.00000 0.00288 0.00288 -3.07382 D38 -0.97549 0.00001 0.00000 0.00384 0.00384 -0.97165 D39 1.12236 0.00002 0.00000 0.00560 0.00560 1.12796 D40 -1.11276 -0.00002 0.00000 0.00411 0.00411 -1.10866 D41 0.98845 0.00002 0.00000 0.00507 0.00507 0.99352 D42 3.08630 0.00003 0.00000 0.00683 0.00683 3.09312 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.704470 0.001800 NO RMS Displacement 0.221057 0.001200 NO Predicted change in Energy=-1.922194D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276476 -0.151561 -0.140646 2 6 0 0.081754 0.053634 1.305897 3 6 0 1.451065 -0.069298 1.710681 4 1 0 1.600760 -0.002528 2.787993 5 1 0 1.964282 -0.937881 1.293164 6 1 0 -0.485479 0.834663 1.802160 7 6 0 -1.735375 0.097728 -0.515073 8 1 0 -2.395056 -0.621421 -0.029098 9 1 0 -2.049952 1.101881 -0.218059 10 1 0 -1.871806 0.013222 -1.595416 11 1 0 0.359082 0.556470 -0.689313 12 1 0 0.045552 -1.147221 -0.457019 13 1 0 2.035115 0.932780 1.239709 14 8 0 2.815303 2.028386 0.753448 15 6 0 4.152013 1.798908 1.050533 16 1 0 4.792496 1.899069 0.151247 17 6 0 4.710509 2.741557 2.125650 18 1 0 4.152461 2.629227 3.060285 19 1 0 5.768228 2.536819 2.330256 20 1 0 4.620662 3.783739 1.803599 21 1 0 4.312781 0.757787 1.402721 22 17 0 -1.132635 -1.529420 2.348444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504300 0.000000 3 C 2.533491 1.433170 0.000000 4 H 3.481831 2.123003 1.089710 0.000000 5 H 2.774006 2.127716 1.091856 1.800429 0.000000 6 H 2.188792 1.085374 2.139092 2.454618 3.066319 7 C 1.526671 2.572903 3.890408 4.695752 4.246135 8 H 2.172922 2.893526 4.257266 4.928039 4.566437 9 H 2.173091 2.822310 4.165191 4.856312 4.749579 10 H 2.165314 3.497948 4.688129 5.592247 4.895310 11 H 1.098306 2.076203 2.709978 3.734421 2.956344 12 H 1.093222 2.133363 2.799341 3.776122 2.605473 13 H 2.902521 2.143105 1.251834 1.860282 1.872765 14 O 3.887245 3.417183 2.679126 3.120753 3.132774 15 C 4.983447 4.436012 3.349792 3.573910 3.512129 16 H 5.475834 5.189406 4.179888 4.555840 4.165460 17 C 6.194856 5.415007 4.324012 4.199910 4.666161 18 H 6.131413 5.126619 4.049816 3.675794 4.542588 19 H 7.061954 6.288999 5.080710 4.901592 5.255389 20 H 6.576369 5.896022 4.990077 4.942131 5.441562 21 H 4.926477 4.290314 2.994716 3.138808 2.898748 22 Cl 2.971039 2.251156 3.035491 3.161653 3.324820 6 7 8 9 10 6 H 0.000000 7 C 2.734022 0.000000 8 H 3.019961 1.090195 0.000000 9 H 2.569098 1.093389 1.767646 0.000000 10 H 3.760344 1.092198 1.769156 1.764661 0.000000 11 H 2.645394 2.151174 3.067341 2.514557 2.468400 12 H 3.051843 2.173700 2.533012 3.083294 2.513730 13 H 2.584448 4.241835 4.863314 4.340675 4.914016 14 O 3.663322 5.103455 5.897600 5.047073 5.616675 15 C 4.795940 6.325066 7.063122 6.368637 6.817339 16 H 5.631651 6.804551 7.618812 6.898623 7.142841 17 C 5.544292 7.450682 8.151172 7.340663 8.038471 18 H 5.129701 7.338820 7.936055 7.179850 8.050517 19 H 6.502697 8.387438 9.065331 8.347269 8.952629 20 H 5.896586 7.704681 8.484368 7.468370 8.241495 21 H 4.815470 6.379169 6.996241 6.574930 6.913199 22 Cl 2.511200 3.348228 2.840928 3.788423 4.298854 11 12 13 14 15 11 H 0.000000 12 H 1.747806 0.000000 13 H 2.582987 3.341205 0.000000 14 O 3.206419 4.384203 1.430208 0.000000 15 C 4.353969 5.274032 2.295043 1.388421 0.000000 16 H 4.707895 5.673037 3.117950 2.070909 1.108587 17 C 5.624370 6.599591 3.348775 2.446090 1.535051 18 H 5.722372 6.595430 3.267351 2.733221 2.174519 19 H 6.503726 7.354596 4.206943 3.385941 2.189602 20 H 5.898385 7.096224 3.889857 2.728260 2.174004 21 H 4.477597 5.029606 2.290187 2.068433 1.110772 22 Cl 3.975440 3.066729 4.162495 5.548713 6.378859 16 17 18 19 20 16 H 0.000000 17 C 2.148203 0.000000 18 H 3.066802 1.094339 0.000000 19 H 2.471206 1.096609 1.775439 0.000000 20 H 2.512324 1.094501 1.769567 1.774566 0.000000 21 H 1.760352 2.148524 2.505096 2.478629 3.067878 22 Cl 7.189533 7.241078 6.762641 8.009778 7.850283 21 22 21 H 0.000000 22 Cl 5.981493 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467459 1.233252 0.412961 2 6 0 0.974667 -0.040714 -0.217186 3 6 0 -0.169892 -0.698693 0.340510 4 1 0 -0.392676 -1.661736 -0.118166 5 1 0 -0.155962 -0.773185 1.429732 6 1 0 1.046805 -0.062840 -1.299934 7 6 0 2.624585 1.931917 -0.296723 8 1 0 3.527172 1.320909 -0.273687 9 1 0 2.377916 2.134110 -1.342558 10 1 0 2.844942 2.888025 0.183066 11 1 0 0.594772 1.900103 0.414892 12 1 0 1.704521 1.050517 1.464410 13 1 0 -1.149392 0.028383 0.059392 14 8 0 -2.344315 0.772280 -0.194128 15 6 0 -3.401431 0.172821 0.477338 16 1 0 -3.954950 0.903323 1.100996 17 6 0 -4.415284 -0.502701 -0.456555 18 1 0 -3.928898 -1.284589 -1.047873 19 1 0 -5.238491 -0.959277 0.105957 20 1 0 -4.840699 0.228467 -1.151068 21 1 0 -3.039521 -0.597586 1.190998 22 17 0 2.757550 -1.404009 -0.042659 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5264156 0.5078542 0.4406250 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.0290909377 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.45D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999767 0.019285 0.002443 0.009334 Ang= 2.47 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9601563. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1487 60. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1625. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1446 59. Error on total polarization charges = 0.02489 SCF Done: E(RB3LYP) = -772.718120199 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031323 -0.000002047 -0.000024344 2 6 0.000097773 0.000111052 0.000132400 3 6 -0.000213330 0.000052421 0.000092206 4 1 0.000130503 -0.000064401 0.000046413 5 1 -0.000083199 -0.000031048 -0.000090971 6 1 -0.000022895 -0.000025167 0.000028394 7 6 0.000021464 0.000001810 -0.000013608 8 1 -0.000019675 -0.000020020 -0.000043544 9 1 -0.000005194 -0.000027526 0.000022486 10 1 0.000011148 0.000010355 -0.000009586 11 1 0.000062084 0.000041814 -0.000056218 12 1 -0.000013044 -0.000024976 0.000025509 13 1 0.000110756 -0.000017814 -0.000239500 14 8 -0.000189179 0.000025021 -0.000175070 15 6 -0.000001343 -0.000008328 0.000344393 16 1 -0.000129183 -0.000046170 -0.000063094 17 6 0.000061315 0.000025302 -0.000103002 18 1 0.000136038 0.000099866 0.000052700 19 1 -0.000028608 0.000000324 0.000024966 20 1 -0.000016186 -0.000033157 0.000029524 21 1 0.000050194 0.000001801 0.000050359 22 17 0.000009240 -0.000069112 -0.000030413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344393 RMS 0.000086484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000392865 RMS 0.000103654 Search for a saddle point. Step number 45 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 14 16 17 18 19 20 21 22 24 25 26 42 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03795 -0.00013 0.00131 0.00197 0.00216 Eigenvalues --- 0.00332 0.00630 0.01309 0.02643 0.03042 Eigenvalues --- 0.03248 0.03707 0.03845 0.04284 0.04412 Eigenvalues --- 0.04456 0.04487 0.04492 0.04977 0.05102 Eigenvalues --- 0.05366 0.06060 0.07334 0.07410 0.08068 Eigenvalues --- 0.08671 0.10100 0.10240 0.10993 0.11283 Eigenvalues --- 0.11586 0.11934 0.11988 0.12407 0.12461 Eigenvalues --- 0.14240 0.15704 0.15825 0.18159 0.18867 Eigenvalues --- 0.21147 0.23024 0.25286 0.26508 0.27061 Eigenvalues --- 0.27790 0.29908 0.31444 0.31869 0.31906 Eigenvalues --- 0.32258 0.32611 0.32668 0.32867 0.32905 Eigenvalues --- 0.33245 0.33672 0.34162 0.36881 0.39564 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68387 0.52449 0.37982 -0.12986 0.11358 D22 A9 A18 D26 D2 1 -0.10318 -0.07126 -0.06987 0.06983 0.06690 RFO step: Lambda0=2.021253856D-07 Lambda=-1.41929680D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14598700 RMS(Int)= 0.03411732 Iteration 2 RMS(Cart)= 0.10556940 RMS(Int)= 0.00441372 Iteration 3 RMS(Cart)= 0.00943953 RMS(Int)= 0.00001833 Iteration 4 RMS(Cart)= 0.00004980 RMS(Int)= 0.00000522 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84272 0.00007 0.00000 0.00089 0.00089 2.84360 R2 2.88499 0.00000 0.00000 -0.00010 -0.00010 2.88489 R3 2.07550 0.00009 0.00000 0.00035 0.00035 2.07584 R4 2.06589 0.00001 0.00000 0.00014 0.00014 2.06603 R5 2.70830 -0.00016 0.00000 0.00104 0.00104 2.70933 R6 2.05106 0.00001 0.00000 -0.00003 -0.00003 2.05103 R7 4.25407 0.00003 0.00000 -0.01048 -0.01048 4.24358 R8 2.05925 0.00006 0.00000 0.00006 0.00006 2.05932 R9 2.06331 0.00002 0.00000 0.00031 0.00031 2.06362 R10 2.36562 0.00005 0.00000 -0.00210 -0.00210 2.36352 R11 2.06017 0.00000 0.00000 0.00013 0.00013 2.06030 R12 2.06621 -0.00001 0.00000 -0.00006 -0.00006 2.06614 R13 2.06396 0.00001 0.00000 0.00010 0.00010 2.06406 R14 2.70270 -0.00008 0.00000 0.00221 0.00221 2.70491 R15 2.62374 0.00015 0.00000 0.00011 0.00011 2.62385 R16 2.09493 -0.00003 0.00000 0.00188 0.00188 2.09681 R17 2.90083 0.00010 0.00000 -0.00220 -0.00220 2.89862 R18 2.09906 0.00003 0.00000 -0.00033 -0.00033 2.09872 R19 2.06800 -0.00004 0.00000 0.00005 0.00005 2.06805 R20 2.07229 -0.00002 0.00000 -0.00024 -0.00024 2.07205 R21 2.06831 -0.00004 0.00000 -0.00040 -0.00040 2.06791 A1 2.02766 0.00013 0.00000 0.00105 0.00105 2.02870 A2 1.82827 -0.00004 0.00000 -0.00045 -0.00045 1.82782 A3 1.90961 -0.00004 0.00000 -0.00116 -0.00116 1.90845 A4 1.90202 -0.00003 0.00000 0.00051 0.00051 1.90253 A5 1.93824 -0.00004 0.00000 -0.00067 -0.00067 1.93757 A6 1.84637 0.00002 0.00000 0.00077 0.00077 1.84714 A7 2.07993 -0.00030 0.00000 -0.00591 -0.00591 2.07402 A8 1.99695 0.00012 0.00000 0.00112 0.00112 1.99808 A9 1.79358 0.00007 0.00000 0.00008 0.00008 1.79367 A10 2.01741 0.00014 0.00000 0.00192 0.00191 2.01932 A11 1.90106 0.00007 0.00000 0.00238 0.00238 1.90344 A12 1.58315 -0.00002 0.00000 0.00308 0.00307 1.58623 A13 1.98802 0.00018 0.00000 0.00408 0.00407 1.99209 A14 1.99252 -0.00010 0.00000 -0.00386 -0.00388 1.98863 A15 1.84507 -0.00017 0.00000 -0.00116 -0.00119 1.84388 A16 1.94144 -0.00003 0.00000 -0.00064 -0.00063 1.94081 A17 1.83258 0.00009 0.00000 0.00879 0.00877 1.84136 A18 1.84796 0.00003 0.00000 -0.00697 -0.00699 1.84097 A19 1.94035 0.00004 0.00000 0.00133 0.00133 1.94168 A20 1.93722 -0.00000 0.00000 0.00010 0.00010 1.93731 A21 1.92765 -0.00002 0.00000 -0.00038 -0.00038 1.92727 A22 1.88665 -0.00001 0.00000 -0.00023 -0.00023 1.88642 A23 1.89052 -0.00002 0.00000 -0.00085 -0.00085 1.88967 A24 1.87949 0.00001 0.00000 -0.00002 -0.00002 1.87947 A25 1.90268 0.00001 0.00000 0.00479 0.00479 1.90747 A26 1.94735 -0.00025 0.00000 0.00274 0.00274 1.95009 A27 1.98083 0.00039 0.00000 -0.00148 -0.00148 1.97936 A28 1.94132 -0.00006 0.00000 0.00098 0.00098 1.94231 A29 1.87807 -0.00010 0.00000 -0.00273 -0.00273 1.87534 A30 1.83203 0.00002 0.00000 -0.00015 -0.00015 1.83188 A31 1.87638 -0.00004 0.00000 0.00056 0.00056 1.87695 A32 1.92794 0.00025 0.00000 0.00365 0.00365 1.93160 A33 1.94653 -0.00003 0.00000 -0.00112 -0.00112 1.94541 A34 1.92707 -0.00003 0.00000 -0.00062 -0.00062 1.92644 A35 1.88950 -0.00011 0.00000 -0.00060 -0.00060 1.88890 A36 1.88303 -0.00009 0.00000 -0.00068 -0.00068 1.88234 A37 1.88794 0.00001 0.00000 -0.00070 -0.00070 1.88724 A38 3.22971 -0.00024 0.00000 -0.00721 -0.00721 3.22250 A39 3.17667 0.00019 0.00000 -0.00084 -0.00083 3.17584 D1 -3.06447 -0.00000 0.00000 0.01015 0.01015 -3.05431 D2 -0.57192 -0.00002 0.00000 0.00667 0.00667 -0.56525 D3 1.11590 0.00003 0.00000 0.01052 0.01052 1.12642 D4 -0.96528 0.00001 0.00000 0.01109 0.01109 -0.95419 D5 1.52726 -0.00001 0.00000 0.00761 0.00761 1.53487 D6 -3.06810 0.00004 0.00000 0.01145 0.01145 -3.05664 D7 1.00737 -0.00001 0.00000 0.01125 0.01125 1.01862 D8 -2.78327 -0.00002 0.00000 0.00777 0.00777 -2.77550 D9 -1.09544 0.00003 0.00000 0.01161 0.01161 -1.08383 D10 -1.13414 -0.00002 0.00000 -0.00391 -0.00391 -1.13806 D11 0.96656 -0.00001 0.00000 -0.00324 -0.00324 0.96331 D12 3.04987 -0.00002 0.00000 -0.00346 -0.00346 3.04641 D13 3.08999 -0.00003 0.00000 -0.00439 -0.00439 3.08560 D14 -1.09249 -0.00002 0.00000 -0.00372 -0.00372 -1.09621 D15 0.99082 -0.00002 0.00000 -0.00393 -0.00393 0.98688 D16 1.06283 -0.00002 0.00000 -0.00525 -0.00525 1.05758 D17 -3.11966 -0.00001 0.00000 -0.00458 -0.00458 -3.12424 D18 -1.03635 -0.00001 0.00000 -0.00480 -0.00480 -1.04115 D19 -3.04090 -0.00001 0.00000 -0.01123 -0.01122 -3.05213 D20 -0.78455 0.00002 0.00000 -0.01194 -0.01195 -0.79650 D21 1.23937 -0.00011 0.00000 -0.02323 -0.02323 1.21614 D22 0.75703 0.00001 0.00000 -0.00738 -0.00738 0.74966 D23 3.01338 0.00004 0.00000 -0.00810 -0.00810 3.00528 D24 -1.24588 -0.00008 0.00000 -0.01938 -0.01938 -1.26526 D25 -0.99338 -0.00006 0.00000 -0.01319 -0.01319 -1.00657 D26 1.26297 -0.00003 0.00000 -0.01391 -0.01391 1.24905 D27 -2.99629 -0.00016 0.00000 -0.02519 -0.02519 -3.02149 D28 -3.03778 0.00009 0.00000 0.37839 0.37838 -2.65940 D29 1.12641 -0.00012 0.00000 0.36999 0.36998 1.49639 D30 -0.90697 -0.00017 0.00000 0.36834 0.36836 -0.53861 D31 2.23270 -0.00029 0.00000 -0.27383 -0.27383 1.95887 D32 -1.92517 -0.00031 0.00000 -0.27643 -0.27643 -2.20161 D33 0.19339 -0.00013 0.00000 -0.27602 -0.27603 -0.08263 D34 1.04587 0.00011 0.00000 0.00439 0.00439 1.05026 D35 -3.13514 0.00011 0.00000 0.00536 0.00536 -3.12978 D36 -1.03553 0.00008 0.00000 0.00332 0.00331 -1.03222 D37 -3.07382 -0.00001 0.00000 0.00490 0.00490 -3.06892 D38 -0.97165 -0.00001 0.00000 0.00587 0.00587 -0.96578 D39 1.12796 -0.00004 0.00000 0.00382 0.00382 1.13178 D40 -1.10866 -0.00005 0.00000 0.00371 0.00371 -1.10495 D41 0.99352 -0.00005 0.00000 0.00468 0.00468 0.99819 D42 3.09312 -0.00008 0.00000 0.00263 0.00263 3.09575 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.854079 0.001800 NO RMS Displacement 0.241543 0.001200 NO Predicted change in Energy=-1.163632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.199927 -0.109406 -0.118265 2 6 0 0.000594 0.003284 1.368820 3 6 0 1.332615 -0.068527 1.894281 4 1 0 1.382933 -0.067036 2.982861 5 1 0 1.932399 -0.877682 1.472335 6 1 0 -0.661571 0.709369 1.859717 7 6 0 -1.626021 0.092734 -0.624187 8 1 0 -2.288127 -0.695549 -0.265164 9 1 0 -2.028271 1.052608 -0.289128 10 1 0 -1.647464 0.086973 -1.716214 11 1 0 0.445476 0.669335 -0.546862 12 1 0 0.208829 -1.061291 -0.467732 13 1 0 1.895497 0.988046 1.532176 14 8 0 2.643045 2.153854 1.170369 15 6 0 3.991849 1.831243 1.103052 16 1 0 4.374875 1.881451 0.062887 17 6 0 4.879227 2.738802 1.964273 18 1 0 4.592711 2.671662 3.018332 19 1 0 5.937229 2.464013 1.878297 20 1 0 4.772130 3.782520 1.653381 21 1 0 4.172383 0.783710 1.424772 22 17 0 -1.195125 -1.723573 2.163160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504769 0.000000 3 C 2.529960 1.433718 0.000000 4 H 3.481985 2.126248 1.089743 0.000000 5 H 2.768947 2.125720 1.092021 1.800208 0.000000 6 H 2.189959 1.085356 2.140816 2.458506 3.065530 7 C 1.526618 2.574093 3.888729 4.700013 4.242577 8 H 2.173873 2.897674 4.262175 4.941799 4.567813 9 H 2.173088 2.822440 4.161703 4.857553 4.745068 10 H 2.165033 3.498648 4.684093 5.593597 4.890074 11 H 1.098489 2.076387 2.700118 3.725589 2.946415 12 H 1.093296 2.132981 2.797781 3.778049 2.601589 13 H 2.884295 2.141751 1.250721 1.865584 1.867052 14 O 3.855569 3.412754 2.679600 3.131352 3.128325 15 C 4.777941 4.397975 3.362543 3.734111 3.422861 16 H 4.992509 4.936325 4.051144 4.612436 3.945257 17 C 6.184420 5.624827 4.523765 4.597208 4.690923 18 H 6.367257 5.561355 4.404583 4.219526 4.697362 19 H 6.947908 6.446580 5.255139 5.326151 5.231672 20 H 6.557985 6.093534 5.169029 5.298420 5.460250 21 H 4.721834 4.244528 3.001837 3.306424 2.789268 22 Cl 2.966624 2.245608 3.033306 3.172130 3.312729 6 7 8 9 10 6 H 0.000000 7 C 2.734992 0.000000 8 H 3.022350 1.090262 0.000000 9 H 2.569673 1.093356 1.767527 0.000000 10 H 3.761202 1.092253 1.768710 1.764664 0.000000 11 H 2.649298 2.151638 3.068362 2.516495 2.467170 12 H 3.051206 2.173230 2.531718 3.083032 2.514566 13 H 2.592979 4.225231 4.854651 4.326346 4.890454 14 O 3.671815 5.068883 5.873357 5.016380 5.568916 15 C 4.846180 6.129130 6.906142 6.227863 6.541604 16 H 5.474318 6.299392 7.151514 6.466156 6.530997 17 C 5.901692 7.484654 8.254460 7.458859 7.948325 18 H 5.727169 7.654505 8.334590 7.576148 8.248413 19 H 6.828124 8.311928 9.068282 8.374902 8.723440 20 H 6.245954 7.729047 8.577945 7.580977 8.137716 21 H 4.854051 6.188471 6.839757 6.438778 6.649951 22 Cl 2.509177 3.354690 2.854513 3.796713 4.304908 11 12 13 14 15 11 H 0.000000 12 H 1.748523 0.000000 13 H 2.554709 3.323291 0.000000 14 O 3.159429 4.352694 1.431378 0.000000 15 C 4.080320 5.014514 2.299961 1.388481 0.000000 16 H 4.157066 5.128082 3.017333 2.073632 1.109582 17 C 5.499695 6.493687 3.486330 2.443963 1.533885 18 H 5.824043 6.730973 3.509727 2.735743 2.176151 19 H 6.265910 7.123636 4.316698 3.383638 2.187672 20 H 5.766535 6.984650 4.012330 2.723757 2.172368 21 H 4.217850 4.763964 2.288558 2.069031 1.110595 22 Cl 3.970114 3.054718 4.159683 5.545415 6.376931 16 17 18 19 20 16 H 0.000000 17 C 2.145854 0.000000 18 H 3.067008 1.094366 0.000000 19 H 2.464963 1.096481 1.774972 0.000000 20 H 2.510288 1.094290 1.768979 1.773839 0.000000 21 H 1.760900 2.147807 2.506087 2.478666 3.066728 22 Cl 6.959328 7.539900 7.317681 8.275717 8.135421 21 22 21 H 0.000000 22 Cl 5.970077 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351435 1.203691 0.424767 2 6 0 1.018606 -0.079870 -0.286587 3 6 0 -0.112713 -0.841847 0.155063 4 1 0 -0.232058 -1.798083 -0.353768 5 1 0 -0.170654 -0.961343 1.238979 6 1 0 1.178588 -0.053869 -1.359773 7 6 0 2.493305 2.026505 -0.166565 8 1 0 3.442703 1.495697 -0.092007 9 1 0 2.310693 2.248826 -1.221389 10 1 0 2.590576 2.977907 0.361060 11 1 0 0.426062 1.794133 0.383033 12 1 0 1.525349 0.996157 1.484002 13 1 0 -1.117642 -0.167487 -0.160624 14 8 0 -2.336597 0.517879 -0.466016 15 6 0 -3.309951 0.155236 0.455370 16 1 0 -3.589317 1.003859 1.113373 17 6 0 -4.598076 -0.367587 -0.192854 18 1 0 -4.392871 -1.255664 -0.798535 19 1 0 -5.347918 -0.632964 0.561853 20 1 0 -5.030372 0.393667 -0.849423 21 1 0 -2.938839 -0.632187 1.145054 22 17 0 2.881343 -1.301674 -0.003463 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6645718 0.4962823 0.4341604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.7364210504 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.51D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999947 -0.004799 -0.001798 -0.008967 Ang= -1.18 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9356268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1110 143. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1391 907. Error on total polarization charges = 0.02476 SCF Done: E(RB3LYP) = -772.718085711 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050558 0.000000647 -0.000002525 2 6 -0.000165495 -0.000186566 -0.000111838 3 6 0.000158675 0.000023639 0.000142041 4 1 -0.000080207 -0.000019512 0.000000868 5 1 0.000007305 -0.000010561 0.000042549 6 1 0.000032022 0.000026996 -0.000023586 7 6 -0.000007881 -0.000001254 0.000015994 8 1 -0.000007319 0.000040835 -0.000013026 9 1 -0.000011377 0.000009654 0.000008122 10 1 -0.000005022 0.000020288 0.000003730 11 1 0.000033932 0.000024440 0.000094163 12 1 0.000023275 0.000042881 0.000021488 13 1 -0.000224858 -0.000143270 -0.000102477 14 8 0.000084838 -0.000364207 0.000025354 15 6 -0.000019952 0.000113938 -0.000075249 16 1 0.000074252 0.000025070 -0.000051556 17 6 0.000003129 0.000246667 0.000108655 18 1 -0.000108951 -0.000092397 -0.000069015 19 1 0.000022357 -0.000026392 0.000006092 20 1 0.000168973 0.000164346 -0.000014820 21 1 -0.000031915 -0.000008274 0.000010594 22 17 0.000104778 0.000113030 -0.000015558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364207 RMS 0.000093796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906796 RMS 0.000137636 Search for a saddle point. Step number 46 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 21 22 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03777 0.00020 0.00123 0.00210 0.00240 Eigenvalues --- 0.00336 0.00595 0.01309 0.02649 0.03049 Eigenvalues --- 0.03256 0.03708 0.03864 0.04275 0.04410 Eigenvalues --- 0.04445 0.04485 0.04488 0.04984 0.05104 Eigenvalues --- 0.05360 0.06060 0.07383 0.07410 0.08113 Eigenvalues --- 0.08676 0.10104 0.10241 0.11012 0.11249 Eigenvalues --- 0.11589 0.11935 0.11987 0.12414 0.12462 Eigenvalues --- 0.14242 0.15704 0.15829 0.18148 0.18870 Eigenvalues --- 0.21149 0.23032 0.25284 0.26508 0.27061 Eigenvalues --- 0.27790 0.29908 0.31445 0.31868 0.31906 Eigenvalues --- 0.32258 0.32611 0.32669 0.32870 0.32905 Eigenvalues --- 0.33246 0.33672 0.34163 0.36881 0.39561 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68358 -0.52504 -0.37906 0.13016 -0.11281 D22 A9 D26 A18 D2 1 0.10518 0.07092 -0.07038 0.06903 -0.06716 RFO step: Lambda0=1.365814936D-06 Lambda=-1.03289730D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11505122 RMS(Int)= 0.01433976 Iteration 2 RMS(Cart)= 0.04805971 RMS(Int)= 0.00094201 Iteration 3 RMS(Cart)= 0.00176331 RMS(Int)= 0.00000076 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000035 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84360 -0.00014 0.00000 -0.00019 -0.00019 2.84341 R2 2.88489 0.00004 0.00000 -0.00006 -0.00006 2.88483 R3 2.07584 0.00000 0.00000 0.00004 0.00004 2.07588 R4 2.06603 -0.00004 0.00000 -0.00005 -0.00005 2.06598 R5 2.70933 0.00007 0.00000 -0.00067 -0.00067 2.70866 R6 2.05103 -0.00001 0.00000 0.00007 0.00007 2.05109 R7 4.24358 -0.00015 0.00000 0.00370 0.00370 4.24729 R8 2.05932 -0.00000 0.00000 0.00003 0.00003 2.05935 R9 2.06362 -0.00000 0.00000 -0.00005 -0.00005 2.06357 R10 2.36352 -0.00005 0.00000 0.00168 0.00168 2.36520 R11 2.06030 -0.00003 0.00000 -0.00005 -0.00005 2.06025 R12 2.06614 0.00002 0.00000 0.00000 0.00000 2.06615 R13 2.06406 -0.00001 0.00000 -0.00003 -0.00003 2.06403 R14 2.70491 0.00016 0.00000 -0.00207 -0.00207 2.70284 R15 2.62385 0.00002 0.00000 -0.00002 -0.00002 2.62383 R16 2.09681 0.00008 0.00000 -0.00048 -0.00048 2.09633 R17 2.89862 0.00023 0.00000 0.00062 0.00062 2.89924 R18 2.09872 0.00001 0.00000 0.00033 0.00033 2.09905 R19 2.06805 -0.00003 0.00000 -0.00002 -0.00002 2.06803 R20 2.07205 0.00003 0.00000 0.00005 0.00005 2.07210 R21 2.06791 0.00014 0.00000 0.00018 0.00018 2.06809 A1 2.02870 -0.00003 0.00000 0.00003 0.00003 2.02873 A2 1.82782 -0.00008 0.00000 -0.00032 -0.00032 1.82750 A3 1.90845 0.00002 0.00000 0.00047 0.00047 1.90892 A4 1.90253 0.00004 0.00000 -0.00005 -0.00005 1.90247 A5 1.93757 0.00005 0.00000 0.00029 0.00029 1.93786 A6 1.84714 -0.00000 0.00000 -0.00053 -0.00053 1.84662 A7 2.07402 0.00013 0.00000 0.00112 0.00112 2.07514 A8 1.99808 -0.00010 0.00000 -0.00034 -0.00034 1.99774 A9 1.79367 0.00009 0.00000 0.00020 0.00020 1.79387 A10 2.01932 -0.00006 0.00000 -0.00037 -0.00037 2.01895 A11 1.90344 -0.00007 0.00000 -0.00066 -0.00066 1.90277 A12 1.58623 0.00002 0.00000 -0.00037 -0.00037 1.58586 A13 1.99209 -0.00009 0.00000 -0.00037 -0.00037 1.99172 A14 1.98863 0.00022 0.00000 0.00086 0.00086 1.98949 A15 1.84388 -0.00041 0.00000 -0.00180 -0.00180 1.84208 A16 1.94081 -0.00005 0.00000 0.00002 0.00002 1.94083 A17 1.84136 0.00024 0.00000 -0.00079 -0.00079 1.84057 A18 1.84097 0.00009 0.00000 0.00205 0.00205 1.84302 A19 1.94168 0.00004 0.00000 -0.00038 -0.00038 1.94130 A20 1.93731 -0.00001 0.00000 0.00001 0.00001 1.93732 A21 1.92727 0.00001 0.00000 0.00006 0.00006 1.92733 A22 1.88642 -0.00002 0.00000 0.00003 0.00003 1.88645 A23 1.88967 -0.00001 0.00000 0.00025 0.00025 1.88992 A24 1.87947 -0.00001 0.00000 0.00006 0.00006 1.87953 A25 1.90747 0.00091 0.00000 -0.00380 -0.00380 1.90367 A26 1.95009 0.00012 0.00000 -0.00055 -0.00055 1.94955 A27 1.97936 -0.00010 0.00000 0.00006 0.00006 1.97942 A28 1.94231 -0.00004 0.00000 -0.00040 -0.00040 1.94190 A29 1.87534 -0.00003 0.00000 0.00096 0.00096 1.87630 A30 1.83188 0.00000 0.00000 0.00020 0.00020 1.83207 A31 1.87695 0.00005 0.00000 -0.00021 -0.00021 1.87674 A32 1.93160 -0.00025 0.00000 -0.00137 -0.00137 1.93022 A33 1.94541 -0.00003 0.00000 0.00004 0.00004 1.94545 A34 1.92644 0.00026 0.00000 0.00101 0.00101 1.92746 A35 1.88890 0.00009 0.00000 0.00005 0.00005 1.88895 A36 1.88234 0.00004 0.00000 0.00033 0.00033 1.88267 A37 1.88724 -0.00010 0.00000 -0.00004 -0.00004 1.88720 A38 3.22250 -0.00040 0.00000 0.00396 0.00396 3.22647 A39 3.17584 -0.00025 0.00000 -0.00097 -0.00097 3.17487 D1 -3.05431 0.00010 0.00000 -0.00471 -0.00471 -3.05902 D2 -0.56525 0.00001 0.00000 -0.00426 -0.00426 -0.56951 D3 1.12642 0.00004 0.00000 -0.00467 -0.00467 1.12175 D4 -0.95419 0.00007 0.00000 -0.00499 -0.00499 -0.95918 D5 1.53487 -0.00002 0.00000 -0.00454 -0.00454 1.53033 D6 -3.05664 0.00001 0.00000 -0.00495 -0.00495 -3.06159 D7 1.01862 0.00004 0.00000 -0.00554 -0.00554 1.01308 D8 -2.77550 -0.00006 0.00000 -0.00509 -0.00509 -2.78059 D9 -1.08383 -0.00002 0.00000 -0.00551 -0.00551 -1.08934 D10 -1.13806 -0.00004 0.00000 0.00114 0.00114 -1.13692 D11 0.96331 -0.00005 0.00000 0.00093 0.00093 0.96424 D12 3.04641 -0.00006 0.00000 0.00104 0.00104 3.04745 D13 3.08560 0.00006 0.00000 0.00157 0.00157 3.08717 D14 -1.09621 0.00005 0.00000 0.00136 0.00136 -1.09485 D15 0.98688 0.00003 0.00000 0.00147 0.00147 0.98835 D16 1.05758 0.00000 0.00000 0.00208 0.00208 1.05965 D17 -3.12424 -0.00000 0.00000 0.00187 0.00187 -3.12237 D18 -1.04115 -0.00002 0.00000 0.00198 0.00198 -1.03917 D19 -3.05213 -0.00014 0.00000 0.00159 0.00159 -3.05054 D20 -0.79650 -0.00009 0.00000 0.00207 0.00207 -0.79443 D21 1.21614 -0.00013 0.00000 0.00387 0.00387 1.22001 D22 0.74966 -0.00004 0.00000 0.00111 0.00111 0.75077 D23 3.00528 0.00001 0.00000 0.00160 0.00160 3.00688 D24 -1.26526 -0.00002 0.00000 0.00340 0.00340 -1.26186 D25 -1.00657 0.00000 0.00000 0.00208 0.00208 -1.00450 D26 1.24905 0.00005 0.00000 0.00256 0.00256 1.25162 D27 -3.02149 0.00002 0.00000 0.00436 0.00436 -3.01713 D28 -2.65940 -0.00023 0.00000 -0.27389 -0.27389 -2.93329 D29 1.49639 0.00001 0.00000 -0.27204 -0.27204 1.22435 D30 -0.53861 -0.00017 0.00000 -0.27180 -0.27180 -0.81041 D31 1.95887 0.00001 0.00000 0.05164 0.05164 2.01051 D32 -2.20161 -0.00001 0.00000 0.05254 0.05254 -2.14907 D33 -0.08263 -0.00004 0.00000 0.05201 0.05201 -0.03063 D34 1.05026 -0.00004 0.00000 -0.00255 -0.00255 1.04772 D35 -3.12978 -0.00011 0.00000 -0.00339 -0.00339 -3.13317 D36 -1.03222 -0.00009 0.00000 -0.00273 -0.00273 -1.03495 D37 -3.06892 0.00003 0.00000 -0.00250 -0.00250 -3.07143 D38 -0.96578 -0.00005 0.00000 -0.00335 -0.00335 -0.96913 D39 1.13178 -0.00002 0.00000 -0.00269 -0.00269 1.12909 D40 -1.10495 0.00004 0.00000 -0.00192 -0.00192 -1.10687 D41 0.99819 -0.00003 0.00000 -0.00277 -0.00277 0.99543 D42 3.09575 -0.00001 0.00000 -0.00211 -0.00211 3.09365 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.526280 0.001800 NO RMS Displacement 0.157617 0.001200 NO Predicted change in Energy=-6.291117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.258244 -0.121039 -0.141079 2 6 0 0.044683 0.001944 1.327638 3 6 0 1.403955 -0.116546 1.766800 4 1 0 1.524612 -0.104937 2.849798 5 1 0 1.944160 -0.952839 1.318195 6 1 0 -0.555735 0.739897 1.850133 7 6 0 -1.706971 0.125663 -0.554351 8 1 0 -2.370444 -0.633827 -0.140115 9 1 0 -2.052200 1.103494 -0.207807 10 1 0 -1.801533 0.106770 -1.642322 11 1 0 0.383698 0.629487 -0.622061 12 1 0 0.093656 -1.090407 -0.504023 13 1 0 1.980367 0.915639 1.355866 14 8 0 2.747311 2.047996 0.937216 15 6 0 4.095599 1.780159 1.132742 16 1 0 4.649842 1.742825 0.172516 17 6 0 4.797170 2.807282 2.030866 18 1 0 4.332618 2.833444 3.021380 19 1 0 5.860342 2.570347 2.156793 20 1 0 4.720608 3.809279 1.597480 21 1 0 4.245257 0.778786 1.589541 22 17 0 -1.163465 -1.666876 2.225954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504666 0.000000 3 C 2.530401 1.433361 0.000000 4 H 3.481980 2.125696 1.089760 0.000000 5 H 2.769830 2.125961 1.091995 1.800213 0.000000 6 H 2.189666 1.085392 2.140286 2.457828 3.065581 7 C 1.526586 2.574001 3.888993 4.699419 4.242682 8 H 2.173555 2.896781 4.260281 4.938701 4.565549 9 H 2.173065 2.822751 4.163242 4.858276 4.746376 10 H 2.165033 3.498595 4.684777 5.593497 4.890567 11 H 1.098509 2.076070 2.702619 3.727583 2.950151 12 H 1.093269 2.133216 2.796770 3.777155 2.600724 13 H 2.885642 2.140679 1.251609 1.865776 1.869208 14 O 3.860154 3.412177 2.679190 3.128591 3.129729 15 C 4.918651 4.428313 3.353278 3.621028 3.483154 16 H 5.259434 5.056922 4.066299 4.511000 3.987468 17 C 6.232947 5.563325 4.486916 4.456602 4.773477 18 H 6.309211 5.410410 4.342060 4.067975 4.789730 19 H 7.068300 6.411402 5.218321 5.141590 5.334095 20 H 6.577154 6.035965 5.142077 5.206128 5.519459 21 H 4.907775 4.279824 2.984298 3.125879 2.892612 22 Cl 2.968482 2.247567 3.034138 3.170899 3.315299 6 7 8 9 10 6 H 0.000000 7 C 2.735721 0.000000 8 H 3.023470 1.090236 0.000000 9 H 2.570356 1.093357 1.767526 0.000000 10 H 3.761662 1.092236 1.768833 1.764688 0.000000 11 H 2.646973 2.151585 3.068148 2.515927 2.467671 12 H 3.051847 2.173389 2.532328 3.083123 2.514100 13 H 2.589788 4.227228 4.854726 4.329199 4.893483 14 O 3.668059 5.075506 5.877434 5.023790 5.578024 15 C 4.819928 6.265258 7.018348 6.328538 6.728847 16 H 5.560422 6.599441 7.418263 6.743201 6.898591 17 C 5.741110 7.495217 8.241910 7.404622 8.020471 18 H 5.445252 7.522937 8.182180 7.361134 8.173903 19 H 6.679119 8.401845 9.126245 8.387569 8.899821 20 H 6.109397 7.714478 8.546545 7.513405 8.169652 21 H 4.808216 6.360177 6.982455 6.556970 6.889137 22 Cl 2.510604 3.352416 2.849959 3.793151 4.303081 11 12 13 14 15 11 H 0.000000 12 H 1.748168 0.000000 13 H 2.558014 3.323114 0.000000 14 O 3.167046 4.355298 1.430281 0.000000 15 C 4.263988 5.189865 2.295950 1.388470 0.000000 16 H 4.480051 5.407748 3.034905 2.073046 1.109329 17 C 5.591024 6.613674 3.459526 2.444281 1.534213 18 H 5.807415 6.767117 3.461936 2.733838 2.175441 19 H 6.440698 7.330465 4.293453 3.383959 2.188011 20 H 5.817751 7.059172 3.992549 2.726163 2.173463 21 H 4.452540 5.011255 2.281021 2.068879 1.110770 22 Cl 3.972177 3.060302 4.160543 5.545745 6.382392 16 17 18 19 20 16 H 0.000000 17 C 2.146681 0.000000 18 H 3.066938 1.094354 0.000000 19 H 2.467277 1.096508 1.775013 0.000000 20 H 2.511127 1.094386 1.769260 1.773915 0.000000 21 H 1.760971 2.148063 2.505876 2.477895 3.067557 22 Cl 7.045368 7.455557 7.147904 8.203213 8.062603 21 22 21 H 0.000000 22 Cl 5.969972 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.420746 1.218341 0.427895 2 6 0 1.001375 -0.060543 -0.244863 3 6 0 -0.130302 -0.774620 0.268875 4 1 0 -0.311066 -1.732483 -0.218362 5 1 0 -0.134144 -0.877583 1.355998 6 1 0 1.102310 -0.053952 -1.325532 7 6 0 2.561525 1.986724 -0.234431 8 1 0 3.491560 1.418788 -0.201304 9 1 0 2.332635 2.202394 -1.281582 10 1 0 2.724018 2.940213 0.272949 11 1 0 0.518147 1.844457 0.424115 12 1 0 1.640670 1.019358 1.480167 13 1 0 -1.125892 -0.067564 -0.005708 14 8 0 -2.335427 0.652551 -0.259008 15 6 0 -3.365016 0.083875 0.478828 16 1 0 -3.756833 0.784802 1.244199 17 6 0 -4.551605 -0.371303 -0.380608 18 1 0 -4.232827 -1.122010 -1.110288 19 1 0 -5.348405 -0.806956 0.233921 20 1 0 -4.971330 0.475821 -0.931872 21 1 0 -3.009720 -0.798290 1.052727 22 17 0 2.831997 -1.349544 -0.047737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6142668 0.4974787 0.4342936 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.4920602869 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.49D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008199 0.000363 0.004651 Ang= -1.08 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9505200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 220. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1477 892. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1448 915. Error on total polarization charges = 0.02476 SCF Done: E(RB3LYP) = -772.718143162 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002999 0.000008185 0.000030452 2 6 -0.000118761 -0.000094925 -0.000047636 3 6 0.000231865 0.000061178 -0.000010442 4 1 -0.000046756 0.000001395 -0.000039803 5 1 0.000005503 0.000019366 -0.000002420 6 1 0.000016637 0.000016302 -0.000018796 7 6 -0.000013306 0.000012113 -0.000003584 8 1 0.000023196 -0.000003324 0.000008380 9 1 -0.000009445 0.000004958 0.000010445 10 1 -0.000000106 0.000022442 0.000002155 11 1 -0.000036952 -0.000044602 0.000029595 12 1 -0.000001235 -0.000007663 0.000017727 13 1 -0.000090515 -0.000137918 -0.000023352 14 8 0.000122225 0.000041312 0.000033910 15 6 -0.000099193 0.000052464 -0.000036180 16 1 0.000110495 -0.000025023 0.000018130 17 6 -0.000070414 0.000012052 0.000054488 18 1 -0.000053017 -0.000053013 -0.000074114 19 1 0.000014588 -0.000009363 -0.000002664 20 1 0.000049091 0.000065105 0.000045306 21 1 -0.000038042 -0.000005271 0.000012613 22 17 0.000001144 0.000064231 -0.000004211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231865 RMS 0.000055318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341359 RMS 0.000077853 Search for a saddle point. Step number 47 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 13 14 17 18 19 20 21 22 24 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03775 -0.00027 0.00079 0.00214 0.00237 Eigenvalues --- 0.00337 0.00636 0.01310 0.02659 0.03046 Eigenvalues --- 0.03256 0.03707 0.03869 0.04272 0.04406 Eigenvalues --- 0.04430 0.04480 0.04488 0.04984 0.05104 Eigenvalues --- 0.05375 0.06084 0.07398 0.07416 0.08113 Eigenvalues --- 0.08675 0.10104 0.10239 0.11011 0.11212 Eigenvalues --- 0.11588 0.11934 0.11987 0.12415 0.12458 Eigenvalues --- 0.14242 0.15703 0.15830 0.18133 0.18868 Eigenvalues --- 0.21150 0.23037 0.25279 0.26507 0.27059 Eigenvalues --- 0.27788 0.29907 0.31444 0.31868 0.31906 Eigenvalues --- 0.32258 0.32611 0.32669 0.32868 0.32905 Eigenvalues --- 0.33245 0.33672 0.34162 0.36880 0.39546 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68357 0.52516 0.37910 -0.13016 0.11186 D22 A9 D26 A18 D2 1 -0.10623 -0.07085 0.06949 -0.06934 0.06743 RFO step: Lambda0=3.541809482D-07 Lambda=-4.32877810D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16821649 RMS(Int)= 0.05778541 Iteration 2 RMS(Cart)= 0.13160941 RMS(Int)= 0.02379572 Iteration 3 RMS(Cart)= 0.08650036 RMS(Int)= 0.00272879 Iteration 4 RMS(Cart)= 0.00469055 RMS(Int)= 0.00005067 Iteration 5 RMS(Cart)= 0.00001240 RMS(Int)= 0.00005038 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84341 -0.00010 0.00000 -0.00058 -0.00058 2.84282 R2 2.88483 0.00000 0.00000 0.00016 0.00016 2.88499 R3 2.07588 -0.00007 0.00000 -0.00023 -0.00023 2.07565 R4 2.06598 -0.00000 0.00000 0.00001 0.00001 2.06599 R5 2.70866 0.00012 0.00000 -0.00118 -0.00118 2.70748 R6 2.05109 -0.00001 0.00000 -0.00008 -0.00008 2.05101 R7 4.24729 -0.00005 0.00000 0.01593 0.01593 4.26322 R8 2.05935 -0.00004 0.00000 -0.00005 -0.00005 2.05930 R9 2.06357 -0.00001 0.00000 -0.00035 -0.00035 2.06322 R10 2.36520 -0.00007 0.00000 -0.00468 -0.00468 2.36052 R11 2.06025 -0.00001 0.00000 -0.00014 -0.00014 2.06011 R12 2.06615 0.00001 0.00000 -0.00007 -0.00007 2.06608 R13 2.06403 -0.00001 0.00000 -0.00019 -0.00019 2.06384 R14 2.70284 0.00008 0.00000 0.00973 0.00973 2.71256 R15 2.62383 -0.00009 0.00000 -0.00024 -0.00024 2.62358 R16 2.09633 0.00004 0.00000 -0.00139 -0.00139 2.09494 R17 2.89924 -0.00001 0.00000 0.00012 0.00012 2.89936 R18 2.09905 0.00000 0.00000 0.00043 0.00043 2.09949 R19 2.06803 -0.00005 0.00000 -0.00016 -0.00016 2.06787 R20 2.07210 0.00002 0.00000 0.00008 0.00008 2.07218 R21 2.06809 0.00004 0.00000 -0.00003 -0.00003 2.06806 A1 2.02873 -0.00010 0.00000 -0.00129 -0.00130 2.02743 A2 1.82750 0.00002 0.00000 0.00520 0.00520 1.83270 A3 1.90892 0.00002 0.00000 -0.00031 -0.00031 1.90861 A4 1.90247 0.00002 0.00000 -0.00117 -0.00117 1.90130 A5 1.93786 0.00004 0.00000 -0.00092 -0.00092 1.93695 A6 1.84662 -0.00001 0.00000 -0.00120 -0.00121 1.84541 A7 2.07514 0.00019 0.00000 0.00550 0.00548 2.08062 A8 1.99774 -0.00007 0.00000 0.00149 0.00146 1.99920 A9 1.79387 -0.00007 0.00000 -0.00401 -0.00400 1.78987 A10 2.01895 -0.00010 0.00000 0.00049 0.00045 2.01940 A11 1.90277 -0.00001 0.00000 -0.00287 -0.00286 1.89992 A12 1.58586 0.00001 0.00000 -0.00545 -0.00545 1.58042 A13 1.99172 -0.00015 0.00000 -0.00333 -0.00315 1.98857 A14 1.98949 0.00006 0.00000 0.00132 0.00116 1.99065 A15 1.84208 0.00015 0.00000 0.01210 0.01207 1.85415 A16 1.94083 0.00004 0.00000 -0.00018 -0.00022 1.94061 A17 1.84057 -0.00007 0.00000 -0.01894 -0.01893 1.82164 A18 1.84302 -0.00002 0.00000 0.00910 0.00900 1.85202 A19 1.94130 -0.00004 0.00000 -0.00293 -0.00293 1.93836 A20 1.93732 0.00001 0.00000 0.00042 0.00042 1.93774 A21 1.92733 0.00002 0.00000 0.00045 0.00045 1.92778 A22 1.88645 0.00001 0.00000 0.00046 0.00046 1.88691 A23 1.88992 0.00002 0.00000 0.00116 0.00116 1.89108 A24 1.87953 -0.00001 0.00000 0.00058 0.00058 1.88011 A25 1.90367 -0.00017 0.00000 -0.03461 -0.03461 1.86906 A26 1.94955 0.00014 0.00000 -0.00044 -0.00045 1.94910 A27 1.97942 -0.00014 0.00000 0.00014 0.00013 1.97955 A28 1.94190 -0.00001 0.00000 -0.00119 -0.00119 1.94072 A29 1.87630 0.00003 0.00000 0.00320 0.00320 1.87950 A30 1.83207 -0.00002 0.00000 -0.00063 -0.00063 1.83144 A31 1.87674 0.00000 0.00000 -0.00103 -0.00103 1.87571 A32 1.93022 -0.00015 0.00000 -0.00115 -0.00115 1.92907 A33 1.94545 -0.00001 0.00000 0.00135 0.00135 1.94679 A34 1.92746 0.00014 0.00000 -0.00064 -0.00064 1.92682 A35 1.88895 0.00007 0.00000 0.00039 0.00039 1.88933 A36 1.88267 0.00000 0.00000 -0.00078 -0.00078 1.88190 A37 1.88720 -0.00005 0.00000 0.00083 0.00083 1.88803 A38 3.22647 0.00034 0.00000 0.04393 0.04392 3.27038 A39 3.17487 -0.00021 0.00000 -0.00026 -0.00018 3.17469 D1 -3.05902 0.00002 0.00000 -0.01343 -0.01344 -3.07246 D2 -0.56951 0.00002 0.00000 -0.00218 -0.00217 -0.57168 D3 1.12175 -0.00002 0.00000 -0.00988 -0.00988 1.11187 D4 -0.95918 0.00001 0.00000 -0.01191 -0.01191 -0.97109 D5 1.53033 0.00001 0.00000 -0.00065 -0.00065 1.52969 D6 -3.06159 -0.00003 0.00000 -0.00835 -0.00835 -3.06995 D7 1.01308 0.00002 0.00000 -0.01085 -0.01086 1.00222 D8 -2.78059 0.00002 0.00000 0.00040 0.00041 -2.78019 D9 -1.08934 -0.00002 0.00000 -0.00730 -0.00730 -1.09664 D10 -1.13692 0.00000 0.00000 -0.00415 -0.00415 -1.14107 D11 0.96424 -0.00001 0.00000 -0.00527 -0.00527 0.95897 D12 3.04745 -0.00001 0.00000 -0.00398 -0.00398 3.04346 D13 3.08717 0.00001 0.00000 -0.00916 -0.00916 3.07802 D14 -1.09485 0.00000 0.00000 -0.01027 -0.01027 -1.10513 D15 0.98835 0.00001 0.00000 -0.00899 -0.00899 0.97937 D16 1.05965 -0.00001 0.00000 -0.00648 -0.00648 1.05318 D17 -3.12237 -0.00003 0.00000 -0.00759 -0.00759 -3.12996 D18 -1.03917 -0.00002 0.00000 -0.00630 -0.00630 -1.04547 D19 -3.05054 0.00001 0.00000 0.02683 0.02685 -3.02369 D20 -0.79443 -0.00002 0.00000 0.02467 0.02467 -0.76976 D21 1.22001 0.00008 0.00000 0.04394 0.04392 1.26393 D22 0.75077 0.00000 0.00000 0.01505 0.01507 0.76584 D23 3.00688 -0.00003 0.00000 0.01289 0.01289 3.01977 D24 -1.26186 0.00007 0.00000 0.03216 0.03213 -1.22973 D25 -1.00450 0.00004 0.00000 0.02292 0.02294 -0.98155 D26 1.25162 0.00001 0.00000 0.02076 0.02076 1.27238 D27 -3.01713 0.00011 0.00000 0.04003 0.04000 -2.97712 D28 -2.93329 -0.00025 0.00000 -0.53250 -0.53284 2.81706 D29 1.22435 -0.00008 0.00000 -0.52569 -0.52546 0.69889 D30 -0.81041 -0.00002 0.00000 -0.51189 -0.51179 -1.32220 D31 2.01051 0.00008 0.00000 0.17802 0.17802 2.18853 D32 -2.14907 0.00013 0.00000 0.18199 0.18199 -1.96708 D33 -0.03063 0.00002 0.00000 0.17986 0.17986 0.14923 D34 1.04772 -0.00007 0.00000 0.01141 0.01141 1.05913 D35 -3.13317 -0.00010 0.00000 0.01202 0.01202 -3.12115 D36 -1.03495 -0.00007 0.00000 0.01353 0.01352 -1.02143 D37 -3.07143 0.00004 0.00000 0.01329 0.01329 -3.05814 D38 -0.96913 0.00001 0.00000 0.01389 0.01389 -0.95524 D39 1.12909 0.00004 0.00000 0.01540 0.01540 1.14449 D40 -1.10687 0.00004 0.00000 0.01359 0.01359 -1.09328 D41 0.99543 0.00001 0.00000 0.01419 0.01419 1.00962 D42 3.09365 0.00004 0.00000 0.01570 0.01569 3.10934 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 1.095716 0.001800 NO RMS Displacement 0.312997 0.001200 NO Predicted change in Energy=-3.841569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336595 -0.138154 -0.167772 2 6 0 0.182343 0.022896 1.235032 3 6 0 1.572954 -0.202230 1.496272 4 1 0 1.833939 -0.176539 2.553983 5 1 0 1.978498 -1.092361 1.011250 6 1 0 -0.277252 0.830514 1.795843 7 6 0 -1.807240 0.209022 -0.385487 8 1 0 -2.456531 -0.478897 0.156403 9 1 0 -2.025610 1.223927 -0.042510 10 1 0 -2.058949 0.155412 -1.446869 11 1 0 0.282275 0.532804 -0.778727 12 1 0 -0.116459 -1.148846 -0.521738 13 1 0 2.182831 0.769778 1.002730 14 8 0 3.039593 1.811993 0.512629 15 6 0 4.247239 1.698789 1.188103 16 1 0 5.102339 1.617519 0.487262 17 6 0 4.529547 2.873606 2.133677 18 1 0 3.752790 2.943580 2.901257 19 1 0 5.498620 2.763241 2.634819 20 1 0 4.537783 3.816646 1.578472 21 1 0 4.283365 0.767626 1.793042 22 17 0 -1.030197 -1.493783 2.383492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504358 0.000000 3 C 2.533678 1.432734 0.000000 4 H 3.481471 2.123011 1.089737 0.000000 5 H 2.767718 2.126042 1.091808 1.799903 0.000000 6 H 2.190347 1.085348 2.139992 2.458874 3.066177 7 C 1.526672 2.572774 3.890483 4.695458 4.239845 8 H 2.171479 2.894632 4.255413 4.924220 4.558135 9 H 2.173413 2.819511 4.165506 4.857901 4.744311 10 H 2.165358 3.497649 4.688359 5.592101 4.888791 11 H 1.098386 2.079716 2.716936 3.744032 2.953363 12 H 1.093274 2.132722 2.796884 3.769548 2.596554 13 H 2.922657 2.147965 1.249134 1.850305 1.873336 14 O 3.957861 3.447697 2.678745 3.094347 3.132063 15 C 5.120967 4.397068 3.295549 3.347611 3.601247 16 H 5.752692 5.225739 4.097090 4.262911 4.168501 17 C 6.168202 5.275633 4.313757 4.092230 4.847329 18 H 5.969849 4.904569 4.076983 3.679366 4.796776 19 H 7.093825 6.142614 5.049868 4.698801 5.467440 20 H 6.515318 5.786220 4.994831 4.920154 5.565072 21 H 5.099928 4.205280 2.893963 2.733160 3.063194 22 Cl 2.971154 2.255997 3.038364 3.157131 3.331130 6 7 8 9 10 6 H 0.000000 7 C 2.735930 0.000000 8 H 3.025157 1.090164 0.000000 9 H 2.567308 1.093321 1.767730 0.000000 10 H 3.761036 1.092137 1.769436 1.764953 0.000000 11 H 2.651435 2.150708 3.065790 2.519127 2.463772 12 H 3.052032 2.172811 2.526785 3.082948 2.515994 13 H 2.585484 4.261720 4.878436 4.360018 4.936667 14 O 3.689363 5.183427 5.965103 5.129355 5.707804 15 C 4.646963 6.430576 7.123711 6.410034 7.006647 16 H 5.592116 7.105479 7.851175 7.158438 7.560600 17 C 5.233897 7.321275 7.997136 7.101220 7.976038 18 H 4.682759 7.013874 7.602844 6.709164 7.775371 19 H 6.148172 8.307941 8.940830 8.133365 8.976514 20 H 5.669991 7.558531 8.330330 7.240711 8.128603 21 H 4.561051 6.492572 7.046886 6.586397 7.148201 22 Cl 2.512889 3.342242 2.832728 3.776543 4.295328 11 12 13 14 15 11 H 0.000000 12 H 1.747277 0.000000 13 H 2.615694 3.360336 0.000000 14 O 3.302533 4.449398 1.435427 0.000000 15 C 4.576995 5.484017 2.271388 1.388341 0.000000 16 H 5.100230 5.992221 3.083488 2.072049 1.108593 17 C 5.656923 6.694530 3.348464 2.444337 1.534277 18 H 5.603445 6.590594 3.285513 2.737642 2.174599 19 H 6.620982 7.536405 4.199056 3.384580 2.189064 20 H 5.869357 7.122426 3.893672 2.720152 2.173044 21 H 4.762127 5.328182 2.244290 2.068122 1.111000 22 Cl 3.978600 3.065005 4.165784 5.566998 6.282738 16 17 18 19 20 16 H 0.000000 17 C 2.148611 0.000000 18 H 3.067098 1.094270 0.000000 19 H 2.466114 1.096552 1.775227 0.000000 20 H 2.519052 1.094369 1.768677 1.774469 0.000000 21 H 1.760141 2.147509 2.498885 2.483529 3.067131 22 Cl 7.133294 7.074408 6.544863 7.798132 7.736349 21 22 21 H 0.000000 22 Cl 5.804871 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.542646 1.256358 0.403965 2 6 0 0.938259 -0.007612 -0.143930 3 6 0 -0.173671 -0.602777 0.535862 4 1 0 -0.469061 -1.572367 0.135656 5 1 0 -0.063015 -0.641016 1.621375 6 1 0 0.911139 -0.061525 -1.227599 7 6 0 2.661851 1.881682 -0.424936 8 1 0 3.535750 1.230764 -0.457547 9 1 0 2.334669 2.063131 -1.452252 10 1 0 2.963094 2.840581 0.002297 11 1 0 0.707177 1.966516 0.468147 12 1 0 1.866802 1.086069 1.434098 13 1 0 -1.155508 0.136684 0.313312 14 8 0 -2.386640 0.856152 0.148597 15 6 0 -3.416436 -0.019607 0.464915 16 1 0 -4.082741 0.397189 1.246769 17 6 0 -4.289282 -0.395097 -0.739723 18 1 0 -3.689051 -0.890589 -1.508902 19 1 0 -5.103881 -1.070361 -0.451844 20 1 0 -4.730646 0.501737 -1.185289 21 1 0 -3.022099 -0.963566 0.898229 22 17 0 2.677076 -1.444126 -0.094244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4204234 0.5146437 0.4491763 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.3571983122 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.36D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999953 0.002588 0.002435 0.008967 Ang= 1.11 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9335088. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1512 222. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1459 14. Error on total polarization charges = 0.02492 SCF Done: E(RB3LYP) = -772.718013158 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000147627 -0.000147648 -0.000040268 2 6 -0.000038382 -0.000112192 0.000045649 3 6 -0.000481055 -0.000130832 0.000362485 4 1 -0.000062741 -0.000143949 0.000089344 5 1 0.000086287 0.000055013 -0.000063618 6 1 0.000063934 0.000092552 -0.000117615 7 6 0.000028131 -0.000065332 0.000006173 8 1 -0.000128111 0.000118017 -0.000075443 9 1 -0.000003381 0.000015172 -0.000016429 10 1 0.000003461 0.000012201 -0.000031790 11 1 0.000334701 0.000243313 0.000177610 12 1 0.000043822 0.000026843 0.000028510 13 1 0.000087838 -0.000132176 -0.000521701 14 8 -0.000646246 -0.000620148 -0.000030392 15 6 0.000263171 0.000137749 0.000123944 16 1 -0.000034654 0.000122471 -0.000033657 17 6 0.000158708 0.000169470 0.000099759 18 1 0.000026470 0.000043422 0.000028128 19 1 -0.000015267 -0.000023857 0.000063931 20 1 0.000154614 0.000114007 0.000025269 21 1 0.000138884 0.000128347 -0.000094173 22 17 0.000167443 0.000097557 -0.000025716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000646246 RMS 0.000181655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001862239 RMS 0.000326676 Search for a saddle point. Step number 48 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 11 12 14 15 16 23 24 26 30 31 38 39 40 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03773 0.00014 0.00055 0.00216 0.00243 Eigenvalues --- 0.00544 0.00590 0.01331 0.02653 0.03040 Eigenvalues --- 0.03230 0.03710 0.03867 0.04274 0.04389 Eigenvalues --- 0.04415 0.04472 0.04488 0.04952 0.05075 Eigenvalues --- 0.05227 0.06049 0.07277 0.07408 0.08094 Eigenvalues --- 0.08665 0.10104 0.10201 0.11003 0.11157 Eigenvalues --- 0.11586 0.11927 0.11988 0.12404 0.12454 Eigenvalues --- 0.14243 0.15703 0.15830 0.18134 0.18879 Eigenvalues --- 0.21148 0.23029 0.25285 0.26507 0.27064 Eigenvalues --- 0.27784 0.29907 0.31443 0.31870 0.31905 Eigenvalues --- 0.32258 0.32611 0.32669 0.32869 0.32906 Eigenvalues --- 0.33245 0.33671 0.34162 0.36881 0.39548 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68613 0.52261 0.38026 -0.12994 0.10958 D22 A9 A18 D26 D2 1 -0.10692 -0.07016 -0.06976 0.06830 0.06749 RFO step: Lambda0=5.077491427D-08 Lambda=-2.32282983D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11693807 RMS(Int)= 0.00326232 Iteration 2 RMS(Cart)= 0.00863676 RMS(Int)= 0.00006050 Iteration 3 RMS(Cart)= 0.00001691 RMS(Int)= 0.00006005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84282 -0.00015 0.00000 0.00063 0.00063 2.84345 R2 2.88499 0.00014 0.00000 -0.00010 -0.00010 2.88489 R3 2.07565 0.00023 0.00000 0.00019 0.00019 2.07584 R4 2.06599 -0.00003 0.00000 -0.00006 -0.00006 2.06593 R5 2.70748 -0.00027 0.00000 0.00033 0.00033 2.70780 R6 2.05101 -0.00002 0.00000 0.00010 0.00010 2.05111 R7 4.26322 -0.00017 0.00000 -0.01542 -0.01542 4.24780 R8 2.05930 0.00007 0.00000 0.00001 0.00001 2.05931 R9 2.06322 0.00002 0.00000 0.00015 0.00015 2.06337 R10 2.36052 0.00020 0.00000 0.00865 0.00865 2.36917 R11 2.06011 -0.00003 0.00000 0.00007 0.00007 2.06018 R12 2.06608 0.00001 0.00000 0.00014 0.00014 2.06622 R13 2.06384 0.00002 0.00000 0.00014 0.00014 2.06398 R14 2.71256 0.00006 0.00000 -0.01532 -0.01532 2.69724 R15 2.62358 0.00062 0.00000 0.00103 0.00103 2.62461 R16 2.09494 -0.00001 0.00000 -0.00016 -0.00016 2.09478 R17 2.89936 0.00042 0.00000 0.00137 0.00137 2.90073 R18 2.09949 -0.00016 0.00000 -0.00047 -0.00047 2.09901 R19 2.06787 0.00000 0.00000 0.00014 0.00014 2.06801 R20 2.07218 0.00002 0.00000 0.00004 0.00004 2.07222 R21 2.06806 0.00009 0.00000 0.00014 0.00014 2.06820 A1 2.02743 0.00037 0.00000 0.00103 0.00103 2.02846 A2 1.83270 -0.00041 0.00000 -0.00598 -0.00598 1.82672 A3 1.90861 -0.00009 0.00000 0.00115 0.00115 1.90975 A4 1.90130 0.00005 0.00000 0.00088 0.00088 1.90219 A5 1.93695 -0.00005 0.00000 0.00146 0.00145 1.93840 A6 1.84541 0.00009 0.00000 0.00108 0.00108 1.84649 A7 2.08062 -0.00046 0.00000 -0.00451 -0.00454 2.07607 A8 1.99920 0.00008 0.00000 -0.00271 -0.00276 1.99643 A9 1.78987 0.00039 0.00000 0.00471 0.00473 1.79460 A10 2.01940 0.00018 0.00000 -0.00237 -0.00242 2.01698 A11 1.89992 -0.00000 0.00000 0.00517 0.00518 1.90510 A12 1.58042 -0.00002 0.00000 0.00556 0.00557 1.58599 A13 1.98857 0.00017 0.00000 0.00273 0.00297 1.99154 A14 1.99065 0.00035 0.00000 0.00209 0.00197 1.99262 A15 1.85415 -0.00115 0.00000 -0.01961 -0.01960 1.83455 A16 1.94061 -0.00019 0.00000 0.00137 0.00125 1.94186 A17 1.82164 0.00062 0.00000 0.01576 0.01574 1.83738 A18 1.85202 0.00018 0.00000 -0.00275 -0.00285 1.84917 A19 1.93836 0.00027 0.00000 0.00309 0.00309 1.94145 A20 1.93774 -0.00004 0.00000 -0.00071 -0.00071 1.93703 A21 1.92778 -0.00004 0.00000 -0.00018 -0.00018 1.92760 A22 1.88691 -0.00010 0.00000 -0.00078 -0.00078 1.88613 A23 1.89108 -0.00009 0.00000 -0.00090 -0.00090 1.89017 A24 1.88011 -0.00000 0.00000 -0.00065 -0.00065 1.87945 A25 1.86906 0.00186 0.00000 0.02764 0.02764 1.89671 A26 1.94910 -0.00019 0.00000 -0.00192 -0.00192 1.94718 A27 1.97955 0.00054 0.00000 0.00217 0.00216 1.98172 A28 1.94072 -0.00009 0.00000 0.00048 0.00048 1.94120 A29 1.87950 -0.00025 0.00000 -0.00181 -0.00181 1.87769 A30 1.83144 0.00006 0.00000 0.00064 0.00064 1.83209 A31 1.87571 -0.00011 0.00000 0.00034 0.00034 1.87605 A32 1.92907 0.00007 0.00000 0.00035 0.00035 1.92942 A33 1.94679 -0.00005 0.00000 -0.00153 -0.00153 1.94527 A34 1.92682 0.00015 0.00000 0.00163 0.00163 1.92845 A35 1.88933 -0.00005 0.00000 -0.00068 -0.00068 1.88866 A36 1.88190 -0.00005 0.00000 0.00077 0.00077 1.88267 A37 1.88803 -0.00008 0.00000 -0.00054 -0.00054 1.88749 A38 3.27038 -0.00160 0.00000 -0.04749 -0.04748 3.22290 A39 3.17469 -0.00026 0.00000 -0.00502 -0.00494 3.16975 D1 -3.07246 0.00018 0.00000 0.01411 0.01411 -3.05835 D2 -0.57168 -0.00004 0.00000 -0.00141 -0.00140 -0.57308 D3 1.11187 0.00014 0.00000 0.00644 0.00644 1.11831 D4 -0.97109 0.00017 0.00000 0.01151 0.01150 -0.95959 D5 1.52969 -0.00005 0.00000 -0.00401 -0.00401 1.52568 D6 -3.06995 0.00014 0.00000 0.00383 0.00383 -3.06612 D7 1.00222 0.00003 0.00000 0.01028 0.01028 1.01249 D8 -2.78019 -0.00019 0.00000 -0.00524 -0.00523 -2.78542 D9 -1.09664 -0.00001 0.00000 0.00261 0.00261 -1.09403 D10 -1.14107 -0.00012 0.00000 -0.00231 -0.00231 -1.14338 D11 0.95897 -0.00010 0.00000 -0.00169 -0.00170 0.95728 D12 3.04346 -0.00016 0.00000 -0.00308 -0.00308 3.04038 D13 3.07802 0.00013 0.00000 0.00409 0.00409 3.08210 D14 -1.10513 0.00015 0.00000 0.00470 0.00470 -1.10043 D15 0.97937 0.00009 0.00000 0.00331 0.00331 0.98268 D16 1.05318 0.00001 0.00000 0.00142 0.00142 1.05460 D17 -3.12996 0.00004 0.00000 0.00204 0.00204 -3.12793 D18 -1.04547 -0.00002 0.00000 0.00065 0.00065 -1.04482 D19 -3.02369 -0.00025 0.00000 -0.02250 -0.02246 -3.04615 D20 -0.76976 -0.00004 0.00000 -0.01601 -0.01600 -0.78576 D21 1.26393 -0.00037 0.00000 -0.03087 -0.03089 1.23304 D22 0.76584 0.00001 0.00000 -0.00667 -0.00665 0.75919 D23 3.01977 0.00022 0.00000 -0.00019 -0.00019 3.01958 D24 -1.22973 -0.00011 0.00000 -0.01504 -0.01508 -1.24481 D25 -0.98155 -0.00004 0.00000 -0.01511 -0.01509 -0.99664 D26 1.27238 0.00017 0.00000 -0.00863 -0.00863 1.26374 D27 -2.97712 -0.00016 0.00000 -0.02349 -0.02351 -3.00064 D28 2.81706 0.00005 0.00000 -0.12519 -0.12554 2.69151 D29 0.69889 0.00013 0.00000 -0.12642 -0.12607 0.57283 D30 -1.32220 -0.00030 0.00000 -0.14323 -0.14323 -1.46544 D31 2.18853 -0.00004 0.00000 0.00891 0.00891 2.19744 D32 -1.96708 -0.00011 0.00000 0.00666 0.00666 -1.96042 D33 0.14923 0.00006 0.00000 0.00901 0.00902 0.15825 D34 1.05913 0.00008 0.00000 -0.01216 -0.01215 1.04698 D35 -3.12115 0.00003 0.00000 -0.01379 -0.01379 -3.13494 D36 -1.02143 -0.00000 0.00000 -0.01438 -0.01438 -1.03581 D37 -3.05814 0.00002 0.00000 -0.01449 -0.01449 -3.07263 D38 -0.95524 -0.00003 0.00000 -0.01613 -0.01613 -0.97137 D39 1.14449 -0.00006 0.00000 -0.01672 -0.01672 1.12777 D40 -1.09328 -0.00009 0.00000 -0.01445 -0.01445 -1.10773 D41 1.00962 -0.00013 0.00000 -0.01608 -0.01609 0.99353 D42 3.10934 -0.00016 0.00000 -0.01667 -0.01667 3.09267 Item Value Threshold Converged? Maximum Force 0.001862 0.000450 NO RMS Force 0.000327 0.000300 NO Maximum Displacement 0.340280 0.001800 NO RMS Displacement 0.121536 0.001200 NO Predicted change in Energy=-1.233432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308396 -0.116889 -0.149368 2 6 0 0.213259 -0.041789 1.260002 3 6 0 1.592239 -0.343502 1.506183 4 1 0 1.863459 -0.356607 2.561552 5 1 0 1.952613 -1.237739 0.993645 6 1 0 -0.200641 0.770992 1.848364 7 6 0 -1.754705 0.325074 -0.357760 8 1 0 -2.449155 -0.343060 0.152018 9 1 0 -1.914128 1.336580 0.025587 10 1 0 -2.002446 0.330513 -1.421490 11 1 0 0.353628 0.542941 -0.726445 12 1 0 -0.144134 -1.122845 -0.544654 13 1 0 2.229974 0.616730 1.013187 14 8 0 3.057680 1.654633 0.488882 15 6 0 4.246960 1.679888 1.205803 16 1 0 5.127696 1.606525 0.536686 17 6 0 4.419563 2.941560 2.062904 18 1 0 3.608294 3.024066 2.792717 19 1 0 5.370971 2.929094 2.608007 20 1 0 4.398446 3.837431 1.434591 21 1 0 4.327067 0.802916 1.882756 22 17 0 -1.072961 -1.529970 2.347994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504689 0.000000 3 C 2.530734 1.432907 0.000000 4 H 3.481883 2.125159 1.089741 0.000000 5 H 2.770370 2.127580 1.091890 1.800742 0.000000 6 H 2.188807 1.085401 2.138598 2.457768 3.066276 7 C 1.526620 2.573835 3.888870 4.698743 4.244159 8 H 2.173668 2.899455 4.262233 4.940109 4.569940 9 H 2.172913 2.819478 4.160462 4.854705 4.745096 10 H 2.165240 3.498336 4.684797 5.593029 4.892318 11 H 1.098485 2.075473 2.702697 3.728231 2.947251 12 H 1.093243 2.133822 2.797909 3.777044 2.603058 13 H 2.886703 2.135814 1.253712 1.865248 1.875197 14 O 3.856957 3.400471 2.678612 3.125253 3.137160 15 C 5.080962 4.386098 3.351400 3.415618 3.717739 16 H 5.743860 5.233720 4.152347 4.313839 4.287166 17 C 6.049947 5.219006 4.369821 4.202407 4.969476 18 H 5.819100 4.824412 4.130395 3.811409 4.913341 19 H 7.009732 6.102889 5.118859 4.806311 5.626173 20 H 6.348223 5.709170 5.035884 5.028534 5.651007 21 H 5.144229 4.245558 2.989208 2.806175 3.254661 22 Cl 2.969541 2.247836 3.036387 3.169377 3.327726 6 7 8 9 10 6 H 0.000000 7 C 2.735132 0.000000 8 H 3.028946 1.090200 0.000000 9 H 2.564848 1.093396 1.767322 0.000000 10 H 3.759318 1.092211 1.768948 1.764653 0.000000 11 H 2.643646 2.151386 3.067945 2.517564 2.465622 12 H 3.052269 2.173784 2.531114 3.083313 2.516826 13 H 2.574724 4.224006 4.853561 4.320546 4.891109 14 O 3.639459 5.063949 5.867664 5.003466 5.568454 15 C 4.584772 6.348247 7.073948 6.282498 6.912204 16 H 5.550657 7.057592 7.833104 7.065506 7.503438 17 C 5.109176 7.129320 7.849809 6.844141 7.758915 18 H 4.525056 6.780253 7.416435 6.403262 7.516327 19 H 6.023065 8.145671 8.825715 7.891620 8.795268 20 H 5.543091 7.308245 8.124724 6.934561 7.837544 21 H 4.527951 6.498938 7.087023 6.533482 7.155692 22 Cl 2.510975 3.350681 2.850433 3.783945 4.305153 11 12 13 14 15 11 H 0.000000 12 H 1.748044 0.000000 13 H 2.559773 3.330071 0.000000 14 O 3.166193 4.362819 1.427318 0.000000 15 C 4.492691 5.495554 2.288153 1.388885 0.000000 16 H 5.051578 6.034148 3.098958 2.071127 1.108510 17 C 5.483217 6.644251 3.361703 2.447131 1.535001 18 H 5.397531 6.512728 3.295719 2.736088 2.175547 19 H 6.479663 7.534843 4.213828 3.386186 2.188628 20 H 5.646618 7.011189 3.905480 2.730682 2.174921 21 H 4.760645 5.439899 2.277853 2.068732 1.110749 22 Cl 3.972945 3.065270 4.159255 5.537164 6.317385 16 17 18 19 20 16 H 0.000000 17 C 2.147816 0.000000 18 H 3.067195 1.094346 0.000000 19 H 2.469563 1.096572 1.774871 0.000000 20 H 2.512962 1.094444 1.769296 1.774200 0.000000 21 H 1.760312 2.148210 2.505628 2.477167 3.068261 22 Cl 7.180988 7.088278 6.546081 7.840607 7.718782 21 22 21 H 0.000000 22 Cl 5.900772 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.472991 1.247248 0.430192 2 6 0 0.925320 -0.044647 -0.113088 3 6 0 -0.130696 -0.703395 0.596914 4 1 0 -0.402843 -1.676115 0.187906 5 1 0 0.021930 -0.756599 1.676775 6 1 0 0.856421 -0.082172 -1.195649 7 6 0 2.516197 1.953327 -0.432213 8 1 0 3.429043 1.362500 -0.510771 9 1 0 2.136433 2.126661 -1.442782 10 1 0 2.772136 2.924439 -0.002840 11 1 0 0.595155 1.899267 0.534814 12 1 0 1.846294 1.085644 1.444938 13 1 0 -1.140080 0.020504 0.426893 14 8 0 -2.351456 0.764679 0.300357 15 6 0 -3.424722 -0.104923 0.444909 16 1 0 -4.124383 0.238863 1.232995 17 6 0 -4.236099 -0.297060 -0.843881 18 1 0 -3.603710 -0.704259 -1.638782 19 1 0 -5.077305 -0.983405 -0.689696 20 1 0 -4.636685 0.660538 -1.190786 21 1 0 -3.086671 -1.108740 0.779324 22 17 0 2.734586 -1.378109 -0.147776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4026723 0.5187698 0.4558735 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.0130027060 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999717 -0.022331 -0.000247 -0.008171 Ang= -2.73 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9409323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1112 154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 982. Iteration 1 A^-1*A deviation from orthogonality is 6.55D-14 for 1461 1397. Error on total polarization charges = 0.02475 SCF Done: E(RB3LYP) = -772.718209005 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043321 -0.000004125 0.000003918 2 6 -0.000062545 -0.000034955 0.000048392 3 6 0.000021387 0.000006707 0.000012061 4 1 0.000037781 0.000028830 -0.000018986 5 1 -0.000033766 0.000016098 -0.000017543 6 1 0.000001448 -0.000001123 -0.000003056 7 6 0.000008332 0.000010131 -0.000017695 8 1 0.000011085 -0.000000669 -0.000012892 9 1 0.000003050 -0.000000547 -0.000016051 10 1 0.000006275 -0.000011082 -0.000006316 11 1 -0.000037624 -0.000037842 -0.000044601 12 1 -0.000011763 -0.000020102 0.000024686 13 1 -0.000002592 -0.000030949 -0.000015532 14 8 -0.000066017 0.000029691 0.000088075 15 6 0.000062368 0.000094357 0.000010709 16 1 -0.000002414 -0.000049243 -0.000041026 17 6 0.000032500 -0.000096528 0.000014057 18 1 0.000000932 0.000014717 0.000021471 19 1 -0.000002340 0.000005860 -0.000001710 20 1 0.000002573 0.000017829 -0.000065797 21 1 -0.000012266 0.000044027 0.000043012 22 17 0.000000275 0.000018919 -0.000005177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096528 RMS 0.000033280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123635 RMS 0.000039012 Search for a saddle point. Step number 49 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 11 12 15 16 23 27 30 31 38 39 40 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03770 0.00062 0.00093 0.00218 0.00274 Eigenvalues --- 0.00512 0.00607 0.01359 0.02665 0.03042 Eigenvalues --- 0.03238 0.03715 0.03871 0.04278 0.04406 Eigenvalues --- 0.04427 0.04475 0.04488 0.04965 0.05079 Eigenvalues --- 0.05248 0.06066 0.07301 0.07411 0.08115 Eigenvalues --- 0.08679 0.10103 0.10204 0.11046 0.11156 Eigenvalues --- 0.11586 0.11927 0.11988 0.12421 0.12454 Eigenvalues --- 0.14244 0.15703 0.15825 0.18129 0.18915 Eigenvalues --- 0.21151 0.23084 0.25309 0.26507 0.27062 Eigenvalues --- 0.27785 0.29907 0.31443 0.31873 0.31905 Eigenvalues --- 0.32258 0.32611 0.32669 0.32866 0.32907 Eigenvalues --- 0.33245 0.33670 0.34162 0.36884 0.39550 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68642 0.52217 0.38085 -0.12993 0.11013 D22 A9 A18 D26 D2 1 -0.10632 -0.06992 -0.06948 0.06939 0.06564 RFO step: Lambda0=4.685517720D-09 Lambda=-2.73865496D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04560284 RMS(Int)= 0.00081518 Iteration 2 RMS(Cart)= 0.00152272 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84345 0.00005 0.00000 0.00026 0.00026 2.84371 R2 2.88489 -0.00001 0.00000 -0.00006 -0.00006 2.88484 R3 2.07584 -0.00002 0.00000 -0.00012 -0.00012 2.07572 R4 2.06593 0.00000 0.00000 0.00001 0.00001 2.06594 R5 2.70780 0.00003 0.00000 0.00003 0.00003 2.70783 R6 2.05111 -0.00001 0.00000 -0.00006 -0.00006 2.05105 R7 4.24780 -0.00002 0.00000 0.00023 0.00023 4.24802 R8 2.05931 -0.00001 0.00000 -0.00005 -0.00005 2.05926 R9 2.06337 -0.00001 0.00000 0.00002 0.00002 2.06339 R10 2.36917 -0.00001 0.00000 -0.00034 -0.00034 2.36883 R11 2.06018 -0.00001 0.00000 -0.00001 -0.00001 2.06017 R12 2.06622 -0.00000 0.00000 -0.00003 -0.00003 2.06619 R13 2.06398 0.00000 0.00000 0.00002 0.00002 2.06400 R14 2.69724 0.00001 0.00000 -0.00012 -0.00012 2.69712 R15 2.62461 0.00007 0.00000 0.00000 0.00000 2.62462 R16 2.09478 0.00003 0.00000 0.00065 0.00065 2.09543 R17 2.90073 -0.00006 0.00000 -0.00067 -0.00067 2.90006 R18 2.09901 -0.00001 0.00000 -0.00009 -0.00009 2.09892 R19 2.06801 0.00002 0.00000 0.00001 0.00001 2.06803 R20 2.07222 0.00000 0.00000 -0.00008 -0.00008 2.07214 R21 2.06820 0.00005 0.00000 -0.00001 -0.00001 2.06819 A1 2.02846 0.00005 0.00000 0.00017 0.00017 2.02863 A2 1.82672 0.00004 0.00000 0.00084 0.00084 1.82756 A3 1.90975 -0.00004 0.00000 -0.00057 -0.00057 1.90918 A4 1.90219 -0.00006 0.00000 -0.00021 -0.00021 1.90198 A5 1.93840 -0.00000 0.00000 -0.00020 -0.00020 1.93820 A6 1.84649 0.00001 0.00000 0.00003 0.00003 1.84652 A7 2.07607 -0.00009 0.00000 -0.00082 -0.00082 2.07525 A8 1.99643 0.00006 0.00000 0.00071 0.00071 1.99715 A9 1.79460 -0.00001 0.00000 -0.00066 -0.00066 1.79394 A10 2.01698 0.00002 0.00000 0.00053 0.00053 2.01751 A11 1.90510 0.00005 0.00000 0.00027 0.00027 1.90537 A12 1.58599 -0.00001 0.00000 -0.00007 -0.00007 1.58592 A13 1.99154 0.00008 0.00000 0.00096 0.00096 1.99250 A14 1.99262 -0.00010 0.00000 -0.00102 -0.00102 1.99160 A15 1.83455 0.00007 0.00000 0.00161 0.00161 1.83616 A16 1.94186 0.00002 0.00000 0.00016 0.00016 1.94202 A17 1.83738 -0.00008 0.00000 -0.00149 -0.00149 1.83589 A18 1.84917 0.00001 0.00000 -0.00029 -0.00029 1.84888 A19 1.94145 -0.00000 0.00000 -0.00004 -0.00004 1.94141 A20 1.93703 0.00000 0.00000 0.00010 0.00010 1.93712 A21 1.92760 -0.00001 0.00000 -0.00012 -0.00012 1.92748 A22 1.88613 0.00001 0.00000 0.00016 0.00016 1.88629 A23 1.89017 0.00000 0.00000 -0.00008 -0.00008 1.89010 A24 1.87945 -0.00000 0.00000 -0.00001 -0.00001 1.87944 A25 1.89671 0.00012 0.00000 0.00183 0.00183 1.89853 A26 1.94718 -0.00007 0.00000 0.00137 0.00137 1.94855 A27 1.98172 0.00011 0.00000 -0.00051 -0.00051 1.98120 A28 1.94120 -0.00001 0.00000 -0.00021 -0.00021 1.94099 A29 1.87769 0.00000 0.00000 -0.00045 -0.00045 1.87724 A30 1.83209 0.00002 0.00000 0.00010 0.00010 1.83218 A31 1.87605 -0.00006 0.00000 -0.00031 -0.00031 1.87573 A32 1.92942 0.00003 0.00000 0.00011 0.00011 1.92953 A33 1.94527 0.00000 0.00000 -0.00043 -0.00043 1.94484 A34 1.92845 -0.00005 0.00000 0.00038 0.00038 1.92883 A35 1.88866 -0.00002 0.00000 0.00004 0.00004 1.88870 A36 1.88267 0.00002 0.00000 0.00016 0.00016 1.88283 A37 1.88749 0.00002 0.00000 -0.00025 -0.00025 1.88724 A38 3.22290 0.00004 0.00000 0.00173 0.00173 3.22464 A39 3.16975 0.00000 0.00000 -0.00522 -0.00522 3.16453 D1 -3.05835 0.00002 0.00000 0.00246 0.00246 -3.05589 D2 -0.57308 0.00002 0.00000 0.00331 0.00331 -0.56977 D3 1.11831 0.00002 0.00000 0.00312 0.00312 1.12142 D4 -0.95959 0.00001 0.00000 0.00291 0.00291 -0.95669 D5 1.52568 0.00001 0.00000 0.00375 0.00375 1.52944 D6 -3.06612 0.00001 0.00000 0.00356 0.00356 -3.06256 D7 1.01249 0.00001 0.00000 0.00311 0.00311 1.01560 D8 -2.78542 0.00001 0.00000 0.00395 0.00395 -2.78146 D9 -1.09403 0.00002 0.00000 0.00376 0.00376 -1.09027 D10 -1.14338 0.00002 0.00000 0.00139 0.00139 -1.14199 D11 0.95728 0.00002 0.00000 0.00163 0.00163 0.95891 D12 3.04038 0.00002 0.00000 0.00160 0.00160 3.04198 D13 3.08210 -0.00003 0.00000 0.00036 0.00036 3.08246 D14 -1.10043 -0.00002 0.00000 0.00059 0.00059 -1.09983 D15 0.98268 -0.00002 0.00000 0.00056 0.00056 0.98324 D16 1.05460 0.00000 0.00000 0.00056 0.00056 1.05516 D17 -3.12793 0.00001 0.00000 0.00080 0.00080 -3.12713 D18 -1.04482 0.00001 0.00000 0.00077 0.00077 -1.04406 D19 -3.04615 0.00003 0.00000 0.00303 0.00303 -3.04312 D20 -0.78576 0.00004 0.00000 0.00320 0.00320 -0.78256 D21 1.23304 0.00005 0.00000 0.00334 0.00334 1.23638 D22 0.75919 0.00001 0.00000 0.00212 0.00212 0.76130 D23 3.01958 0.00002 0.00000 0.00229 0.00229 3.02187 D24 -1.24481 0.00003 0.00000 0.00242 0.00242 -1.24238 D25 -0.99664 -0.00001 0.00000 0.00182 0.00182 -0.99483 D26 1.26374 0.00000 0.00000 0.00199 0.00199 1.26574 D27 -3.00064 0.00001 0.00000 0.00212 0.00212 -2.99851 D28 2.69151 0.00010 0.00000 0.03860 0.03860 2.73011 D29 0.57283 0.00002 0.00000 0.03867 0.03867 0.61150 D30 -1.46544 0.00004 0.00000 0.03932 0.03933 -1.42611 D31 2.19744 -0.00009 0.00000 -0.08825 -0.08825 2.10919 D32 -1.96042 -0.00006 0.00000 -0.08817 -0.08817 -2.04859 D33 0.15825 -0.00006 0.00000 -0.08911 -0.08911 0.06914 D34 1.04698 0.00001 0.00000 -0.00199 -0.00199 1.04499 D35 -3.13494 0.00002 0.00000 -0.00215 -0.00215 -3.13709 D36 -1.03581 0.00001 0.00000 -0.00250 -0.00250 -1.03831 D37 -3.07263 0.00000 0.00000 -0.00090 -0.00090 -3.07354 D38 -0.97137 0.00001 0.00000 -0.00107 -0.00107 -0.97243 D39 1.12777 -0.00001 0.00000 -0.00142 -0.00142 1.12635 D40 -1.10773 -0.00001 0.00000 -0.00115 -0.00115 -1.10889 D41 0.99353 -0.00000 0.00000 -0.00132 -0.00132 0.99222 D42 3.09267 -0.00001 0.00000 -0.00167 -0.00167 3.09100 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.156136 0.001800 NO RMS Displacement 0.045434 0.001200 NO Predicted change in Energy=-1.407778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.315351 -0.116590 -0.155498 2 6 0 0.197872 -0.058350 1.257908 3 6 0 1.579836 -0.345135 1.505293 4 1 0 1.846893 -0.375901 2.561328 5 1 0 1.954733 -1.223615 0.976170 6 1 0 -0.230652 0.737620 1.858599 7 6 0 -1.765560 0.311765 -0.364973 8 1 0 -2.454799 -0.371849 0.131162 9 1 0 -1.938683 1.315626 0.032234 10 1 0 -2.007825 0.329961 -1.429830 11 1 0 0.341750 0.559630 -0.718952 12 1 0 -0.137503 -1.114377 -0.565358 13 1 0 2.207709 0.633121 1.036112 14 8 0 3.024583 1.695348 0.544741 15 6 0 4.229744 1.688614 1.235064 16 1 0 5.092353 1.557864 0.550693 17 6 0 4.475274 2.965119 2.050779 18 1 0 3.683779 3.104636 2.793530 19 1 0 5.436294 2.925470 2.577319 20 1 0 4.481070 3.842842 1.397046 21 1 0 4.286557 0.828877 1.935982 22 17 0 -1.072789 -1.584133 2.311813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504828 0.000000 3 C 2.530256 1.432923 0.000000 4 H 3.481908 2.125797 1.089713 0.000000 5 H 2.767572 2.126917 1.091900 1.800825 0.000000 6 H 2.189392 1.085372 2.138936 2.459665 3.066110 7 C 1.526589 2.574062 3.888584 4.699568 4.242244 8 H 2.173607 2.899052 4.262303 4.940676 4.569848 9 H 2.172946 2.820453 4.160289 4.856765 4.743147 10 H 2.165132 3.498545 4.684230 5.593427 4.889202 11 H 1.098424 2.076192 2.701615 3.728392 2.941958 12 H 1.093249 2.133534 2.797961 3.776154 2.601095 13 H 2.889262 2.137000 1.253531 1.864027 1.874849 14 O 3.863757 3.402110 2.678344 3.121482 3.138639 15 C 5.084321 4.394132 3.351294 3.420405 3.704562 16 H 5.704890 5.202714 4.107365 4.279615 4.214536 17 C 6.108575 5.297752 4.431580 4.281526 5.005338 18 H 5.921664 4.951177 4.241114 3.942360 5.002615 19 H 7.057184 6.171312 5.168981 4.876792 5.647996 20 H 6.410394 5.795208 5.095884 5.108056 5.677015 21 H 5.142544 4.238431 2.981633 2.791864 3.251364 22 Cl 2.969010 2.247958 3.036776 3.169641 3.328634 6 7 8 9 10 6 H 0.000000 7 C 2.735246 0.000000 8 H 3.026845 1.090197 0.000000 9 H 2.566529 1.093381 1.767409 0.000000 10 H 3.760093 1.092220 1.768904 1.764639 0.000000 11 H 2.646336 2.151161 3.067740 2.517178 2.465481 12 H 3.051908 2.173615 2.531076 3.083226 2.516252 13 H 2.575463 4.225302 4.854676 4.320434 4.893210 14 O 3.638684 5.068269 5.870944 5.004085 5.575692 15 C 4.603077 6.356061 7.081471 6.295667 6.917721 16 H 5.542364 7.030091 7.801237 7.054286 7.472800 17 C 5.210031 7.198900 7.927560 6.923453 7.815963 18 H 4.669007 6.889961 7.540311 6.514398 7.611172 19 H 6.116986 8.207024 8.895243 7.966137 8.843575 20 H 5.661780 7.388748 8.214156 7.032977 7.901729 21 H 4.518793 6.495377 7.081314 6.528001 7.155198 22 Cl 2.511004 3.352544 2.852162 3.788781 4.305571 11 12 13 14 15 11 H 0.000000 12 H 1.748020 0.000000 13 H 2.562705 3.334438 0.000000 14 O 3.175590 4.373290 1.427254 0.000000 15 C 4.495474 5.492825 2.289601 1.388886 0.000000 16 H 5.017639 5.978113 3.067890 2.072344 1.108852 17 C 5.526646 6.690604 3.407289 2.446421 1.534647 18 H 5.475742 6.609417 3.372786 2.734535 2.175319 19 H 6.512833 7.567298 4.248994 3.385399 2.187973 20 H 5.691301 7.053813 3.949779 2.731210 2.174880 21 H 4.762634 5.441071 2.273697 2.068551 1.110703 22 Cl 3.972679 3.061625 4.159963 5.537689 6.323537 16 17 18 19 20 16 H 0.000000 17 C 2.147420 0.000000 18 H 3.067068 1.094353 0.000000 19 H 2.468979 1.096529 1.774869 0.000000 20 H 2.512192 1.094440 1.769403 1.773999 0.000000 21 H 1.760612 2.147632 2.505556 2.475664 3.067943 22 Cl 7.140215 7.179474 6.696383 7.923079 7.818837 21 22 21 H 0.000000 22 Cl 5.889521 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478334 1.242189 0.440165 2 6 0 0.938773 -0.045033 -0.122365 3 6 0 -0.121452 -0.713702 0.571948 4 1 0 -0.386775 -1.683989 0.152874 5 1 0 0.022014 -0.774854 1.652653 6 1 0 0.879674 -0.071520 -1.205803 7 6 0 2.524453 1.962600 -0.406662 8 1 0 3.439440 1.375433 -0.487669 9 1 0 2.150082 2.148510 -1.416992 10 1 0 2.775121 2.928546 0.037250 11 1 0 0.598009 1.890240 0.547837 12 1 0 1.846176 1.068797 1.454966 13 1 0 -1.132942 0.006310 0.399290 14 8 0 -2.348718 0.741367 0.262774 15 6 0 -3.418306 -0.126473 0.441214 16 1 0 -4.064391 0.188863 1.285424 17 6 0 -4.311042 -0.261281 -0.799749 18 1 0 -3.733519 -0.638356 -1.649391 19 1 0 -5.145573 -0.949510 -0.620097 20 1 0 -4.726312 0.711479 -1.080974 21 1 0 -3.068362 -1.145099 0.712513 22 17 0 2.752502 -1.372681 -0.154787 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4342782 0.5128293 0.4507143 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.4747159070 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 -0.006141 -0.001388 -0.000120 Ang= -0.72 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9505200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1381 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 213. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-14 for 1502 1402. Error on total polarization charges = 0.02471 SCF Done: E(RB3LYP) = -772.718232622 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006782 -0.000005207 0.000010981 2 6 -0.000017253 -0.000005998 -0.000021667 3 6 0.000044430 0.000000067 -0.000030870 4 1 -0.000031542 0.000015466 0.000008651 5 1 0.000017388 -0.000006955 0.000032253 6 1 -0.000004647 0.000001726 -0.000003051 7 6 0.000000787 0.000002950 0.000000462 8 1 0.000001309 0.000001281 0.000003650 9 1 0.000002263 0.000000606 -0.000005865 10 1 0.000000484 -0.000008536 0.000000850 11 1 0.000008559 -0.000003125 0.000002112 12 1 -0.000003785 -0.000005184 0.000005249 13 1 -0.000051797 -0.000008115 0.000023401 14 8 -0.000043691 0.000009639 0.000050267 15 6 0.000073411 -0.000031430 -0.000006039 16 1 0.000014413 0.000014631 -0.000006803 17 6 0.000049780 -0.000005277 -0.000037118 18 1 -0.000032336 -0.000018219 0.000001218 19 1 0.000007776 0.000007424 -0.000012026 20 1 -0.000030925 0.000036124 -0.000028353 21 1 -0.000020821 -0.000014486 0.000011693 22 17 0.000009416 0.000022618 0.000001004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073411 RMS 0.000021892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165176 RMS 0.000028239 Search for a saddle point. Step number 50 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 11 12 14 15 16 23 27 30 31 38 39 40 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03773 0.00074 0.00131 0.00208 0.00267 Eigenvalues --- 0.00501 0.00612 0.01359 0.02669 0.03040 Eigenvalues --- 0.03232 0.03715 0.03872 0.04273 0.04387 Eigenvalues --- 0.04420 0.04474 0.04488 0.04961 0.05071 Eigenvalues --- 0.05247 0.06068 0.07255 0.07409 0.08086 Eigenvalues --- 0.08682 0.10102 0.10198 0.11045 0.11149 Eigenvalues --- 0.11582 0.11929 0.11988 0.12425 0.12450 Eigenvalues --- 0.14242 0.15703 0.15821 0.18131 0.18921 Eigenvalues --- 0.21151 0.23096 0.25304 0.26507 0.27057 Eigenvalues --- 0.27784 0.29906 0.31441 0.31875 0.31904 Eigenvalues --- 0.32258 0.32611 0.32669 0.32855 0.32906 Eigenvalues --- 0.33245 0.33670 0.34163 0.36886 0.39534 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68608 0.52241 0.38078 -0.13004 0.11085 D22 D26 A9 A18 D2 1 -0.10584 0.07015 -0.06997 -0.06932 0.06560 RFO step: Lambda0=1.184280614D-08 Lambda=-3.87795131D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01601702 RMS(Int)= 0.00010939 Iteration 2 RMS(Cart)= 0.00019846 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84371 -0.00002 0.00000 -0.00015 -0.00015 2.84356 R2 2.88484 0.00000 0.00000 -0.00000 -0.00000 2.88483 R3 2.07572 0.00001 0.00000 0.00003 0.00003 2.07575 R4 2.06594 -0.00000 0.00000 0.00000 0.00000 2.06594 R5 2.70783 0.00000 0.00000 0.00002 0.00002 2.70785 R6 2.05105 -0.00000 0.00000 0.00000 0.00000 2.05106 R7 4.24802 -0.00002 0.00000 0.00009 0.00009 4.24811 R8 2.05926 -0.00000 0.00000 -0.00002 -0.00002 2.05924 R9 2.06339 0.00000 0.00000 0.00000 0.00000 2.06339 R10 2.36883 -0.00004 0.00000 0.00003 0.00003 2.36886 R11 2.06017 -0.00000 0.00000 -0.00000 -0.00000 2.06017 R12 2.06619 0.00000 0.00000 0.00001 0.00001 2.06620 R13 2.06400 -0.00000 0.00000 -0.00000 -0.00000 2.06399 R14 2.69712 -0.00000 0.00000 -0.00051 -0.00051 2.69661 R15 2.62462 0.00003 0.00000 0.00004 0.00004 2.62465 R16 2.09543 0.00001 0.00000 0.00005 0.00005 2.09548 R17 2.90006 -0.00002 0.00000 -0.00008 -0.00008 2.89999 R18 2.09892 0.00002 0.00000 0.00006 0.00006 2.09899 R19 2.06803 0.00003 0.00000 0.00008 0.00008 2.06810 R20 2.07214 0.00000 0.00000 0.00000 0.00000 2.07214 R21 2.06819 0.00004 0.00000 0.00009 0.00009 2.06828 A1 2.02863 -0.00001 0.00000 -0.00011 -0.00011 2.02852 A2 1.82756 0.00000 0.00000 -0.00035 -0.00035 1.82721 A3 1.90918 0.00001 0.00000 0.00022 0.00022 1.90941 A4 1.90198 0.00000 0.00000 0.00005 0.00005 1.90203 A5 1.93820 0.00001 0.00000 0.00014 0.00014 1.93834 A6 1.84652 -0.00000 0.00000 0.00001 0.00001 1.84653 A7 2.07525 0.00001 0.00000 0.00024 0.00024 2.07550 A8 1.99715 -0.00001 0.00000 -0.00023 -0.00023 1.99692 A9 1.79394 0.00001 0.00000 0.00034 0.00034 1.79428 A10 2.01751 -0.00000 0.00000 -0.00019 -0.00019 2.01732 A11 1.90537 0.00000 0.00000 -0.00006 -0.00006 1.90531 A12 1.58592 -0.00000 0.00000 -0.00008 -0.00008 1.58584 A13 1.99250 -0.00000 0.00000 -0.00032 -0.00032 1.99218 A14 1.99160 0.00004 0.00000 0.00034 0.00034 1.99193 A15 1.83616 -0.00009 0.00000 -0.00088 -0.00088 1.83529 A16 1.94202 -0.00001 0.00000 0.00000 0.00000 1.94202 A17 1.83589 0.00004 0.00000 0.00090 0.00090 1.83679 A18 1.84888 0.00003 0.00000 -0.00002 -0.00002 1.84886 A19 1.94141 -0.00000 0.00000 -0.00002 -0.00002 1.94139 A20 1.93712 -0.00000 0.00000 -0.00005 -0.00005 1.93708 A21 1.92748 0.00000 0.00000 0.00005 0.00005 1.92753 A22 1.88629 0.00000 0.00000 -0.00001 -0.00001 1.88628 A23 1.89010 -0.00000 0.00000 0.00003 0.00003 1.89013 A24 1.87944 -0.00000 0.00000 -0.00001 -0.00001 1.87943 A25 1.89853 0.00017 0.00000 0.00193 0.00193 1.90047 A26 1.94855 0.00002 0.00000 0.00017 0.00017 1.94872 A27 1.98120 -0.00008 0.00000 -0.00067 -0.00067 1.98054 A28 1.94099 0.00002 0.00000 0.00003 0.00003 1.94102 A29 1.87724 0.00000 0.00000 0.00007 0.00007 1.87732 A30 1.83218 0.00000 0.00000 0.00024 0.00024 1.83243 A31 1.87573 0.00003 0.00000 0.00022 0.00022 1.87596 A32 1.92953 -0.00005 0.00000 -0.00064 -0.00064 1.92889 A33 1.94484 0.00001 0.00000 0.00035 0.00035 1.94518 A34 1.92883 0.00001 0.00000 0.00005 0.00005 1.92888 A35 1.88870 0.00002 0.00000 0.00015 0.00015 1.88885 A36 1.88283 0.00001 0.00000 -0.00012 -0.00012 1.88271 A37 1.88724 0.00000 0.00000 0.00021 0.00021 1.88745 A38 3.22464 -0.00011 0.00000 -0.00196 -0.00196 3.22267 A39 3.16453 0.00002 0.00000 0.00032 0.00032 3.16484 D1 -3.05589 0.00001 0.00000 -0.00029 -0.00029 -3.05617 D2 -0.56977 0.00001 0.00000 -0.00062 -0.00062 -0.57039 D3 1.12142 0.00000 0.00000 -0.00062 -0.00062 1.12081 D4 -0.95669 0.00001 0.00000 -0.00053 -0.00053 -0.95722 D5 1.52944 0.00000 0.00000 -0.00087 -0.00087 1.52857 D6 -3.06256 -0.00000 0.00000 -0.00086 -0.00086 -3.06342 D7 1.01560 0.00001 0.00000 -0.00059 -0.00059 1.01501 D8 -2.78146 0.00000 0.00000 -0.00093 -0.00093 -2.78239 D9 -1.09027 0.00000 0.00000 -0.00092 -0.00092 -1.09119 D10 -1.14199 -0.00000 0.00000 0.00075 0.00075 -1.14124 D11 0.95891 -0.00000 0.00000 0.00069 0.00069 0.95960 D12 3.04198 -0.00000 0.00000 0.00069 0.00069 3.04266 D13 3.08246 0.00001 0.00000 0.00122 0.00122 3.08368 D14 -1.09983 0.00000 0.00000 0.00117 0.00117 -1.09866 D15 0.98324 0.00000 0.00000 0.00117 0.00117 0.98440 D16 1.05516 0.00000 0.00000 0.00109 0.00109 1.05626 D17 -3.12713 0.00000 0.00000 0.00103 0.00103 -3.12609 D18 -1.04406 0.00000 0.00000 0.00103 0.00103 -1.04303 D19 -3.04312 -0.00002 0.00000 -0.00080 -0.00080 -3.04392 D20 -0.78256 -0.00000 0.00000 -0.00078 -0.00078 -0.78334 D21 1.23638 -0.00001 0.00000 -0.00118 -0.00118 1.23520 D22 0.76130 -0.00001 0.00000 -0.00045 -0.00045 0.76086 D23 3.02187 0.00001 0.00000 -0.00043 -0.00043 3.02144 D24 -1.24238 0.00000 0.00000 -0.00083 -0.00083 -1.24321 D25 -0.99483 -0.00000 0.00000 -0.00023 -0.00023 -0.99506 D26 1.26574 0.00001 0.00000 -0.00021 -0.00021 1.26552 D27 -2.99851 0.00000 0.00000 -0.00061 -0.00061 -2.99913 D28 2.73011 0.00003 0.00000 0.02826 0.02826 2.75838 D29 0.61150 0.00006 0.00000 0.02856 0.02856 0.64006 D30 -1.42611 0.00002 0.00000 0.02776 0.02776 -1.39835 D31 2.10919 0.00003 0.00000 -0.00404 -0.00404 2.10515 D32 -2.04859 -0.00000 0.00000 -0.00431 -0.00431 -2.05291 D33 0.06914 -0.00000 0.00000 -0.00448 -0.00448 0.06467 D34 1.04499 0.00001 0.00000 0.00028 0.00028 1.04527 D35 -3.13709 0.00001 0.00000 0.00028 0.00028 -3.13682 D36 -1.03831 0.00003 0.00000 0.00081 0.00081 -1.03750 D37 -3.07354 -0.00001 0.00000 0.00010 0.00010 -3.07344 D38 -0.97243 -0.00001 0.00000 0.00010 0.00010 -0.97234 D39 1.12635 0.00001 0.00000 0.00063 0.00063 1.12698 D40 -1.10889 0.00001 0.00000 0.00052 0.00052 -1.10837 D41 0.99222 0.00001 0.00000 0.00052 0.00052 0.99273 D42 3.09100 0.00003 0.00000 0.00105 0.00105 3.09205 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.054424 0.001800 NO RMS Displacement 0.016017 0.001200 NO Predicted change in Energy=-1.933024D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313861 -0.117243 -0.155623 2 6 0 0.190794 -0.057456 1.260716 3 6 0 1.572700 -0.337321 1.516284 4 1 0 1.833334 -0.366610 2.573953 5 1 0 1.955431 -1.213889 0.989603 6 1 0 -0.245175 0.736141 1.859189 7 6 0 -1.765126 0.303526 -0.373008 8 1 0 -2.453463 -0.383799 0.119235 9 1 0 -1.945668 1.306377 0.023457 10 1 0 -2.001659 0.320712 -1.439168 11 1 0 0.342893 0.563263 -0.714330 12 1 0 -0.128094 -1.113547 -0.565578 13 1 0 2.197530 0.644281 1.049994 14 8 0 3.008844 1.711328 0.560646 15 6 0 4.226354 1.693327 1.228784 16 1 0 5.076047 1.566983 0.527590 17 6 0 4.490389 2.960830 2.052640 18 1 0 3.712579 3.094451 2.810831 19 1 0 5.460626 2.913572 2.561350 20 1 0 4.486370 3.845207 1.407845 21 1 0 4.292773 0.826280 1.919835 22 17 0 -1.078331 -1.589872 2.306918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504749 0.000000 3 C 2.530380 1.432935 0.000000 4 H 3.481841 2.125583 1.089702 0.000000 5 H 2.768368 2.127154 1.091901 1.800820 0.000000 6 H 2.189167 1.085373 2.138825 2.459095 3.066180 7 C 1.526588 2.573905 3.888598 4.699210 4.242853 8 H 2.173590 2.898547 4.261912 4.939895 4.570004 9 H 2.172914 2.820518 4.160431 4.856415 4.743812 10 H 2.165168 3.498462 4.684415 5.593275 4.890040 11 H 1.098439 2.075870 2.701688 3.728121 2.943117 12 H 1.093249 2.133628 2.798103 3.776476 2.601871 13 H 2.887995 2.136311 1.253548 1.864670 1.874848 14 O 3.859675 3.400014 2.678193 3.122989 3.138563 15 C 5.080187 4.399091 3.353813 3.432108 3.696782 16 H 5.688103 5.200190 4.108203 4.294366 4.205348 17 C 6.118152 5.312599 4.436033 4.289938 4.998433 18 H 5.943657 4.973966 4.246409 3.945456 4.996622 19 H 7.064878 6.187874 5.174595 4.890502 5.638503 20 H 6.417762 5.805548 5.098507 5.112515 5.672303 21 H 5.139926 4.247547 2.985903 2.810640 3.238948 22 Cl 2.969370 2.248003 3.036767 3.169459 3.328723 6 7 8 9 10 6 H 0.000000 7 C 2.734979 0.000000 8 H 3.026258 1.090196 0.000000 9 H 2.566468 1.093385 1.767406 0.000000 10 H 3.759917 1.092217 1.768921 1.764636 0.000000 11 H 2.645508 2.151211 3.067795 2.516755 2.465998 12 H 3.051975 2.173719 2.531569 3.083273 2.516049 13 H 2.574887 4.224179 4.853349 4.319518 4.892219 14 O 3.636736 5.064031 5.866958 4.999975 5.571195 15 C 4.616079 6.355715 7.082761 6.300507 6.913045 16 H 5.547870 7.014916 7.788827 7.044611 7.450856 17 C 5.235670 7.216405 7.946174 6.948210 7.830047 18 H 4.704367 6.923247 7.573835 6.556098 7.642554 19 H 6.147390 8.224007 8.914560 7.992319 8.855099 20 H 5.679571 7.402442 8.228383 7.052184 7.913411 21 H 4.539248 6.498349 7.086476 6.537957 7.152508 22 Cl 2.510965 3.352409 2.851588 3.788763 4.305348 11 12 13 14 15 11 H 0.000000 12 H 1.748042 0.000000 13 H 2.561070 3.332951 0.000000 14 O 3.170318 4.369060 1.426983 0.000000 15 C 4.487093 5.482654 2.290980 1.388907 0.000000 16 H 4.995255 5.955111 3.067596 2.072500 1.108880 17 C 5.532285 6.692235 3.410118 2.445869 1.534607 18 H 5.494402 6.622549 3.376278 2.733423 2.174853 19 H 6.515000 7.564996 4.252256 3.385180 2.188186 20 H 5.695892 7.055276 3.951300 2.730250 2.174915 21 H 4.754950 5.429942 2.275915 2.068617 1.110735 22 Cl 3.972884 3.062853 4.159635 5.536460 6.330991 16 17 18 19 20 16 H 0.000000 17 C 2.147460 0.000000 18 H 3.066822 1.094393 0.000000 19 H 2.469288 1.096531 1.775001 0.000000 20 H 2.512543 1.094486 1.769394 1.774174 0.000000 21 H 1.760825 2.147788 2.505015 2.476331 3.068148 22 Cl 7.141997 7.196123 6.719348 7.943784 7.830346 21 22 21 H 0.000000 22 Cl 5.902235 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476260 1.241246 0.439799 2 6 0 0.941968 -0.046155 -0.127121 3 6 0 -0.121471 -0.717234 0.559940 4 1 0 -0.382974 -1.687075 0.137478 5 1 0 0.015493 -0.780192 1.641386 6 1 0 0.889220 -0.071372 -1.210918 7 6 0 2.526704 1.963608 -0.399983 8 1 0 3.442643 1.377306 -0.476344 9 1 0 2.158075 2.150389 -1.412266 10 1 0 2.773928 2.929245 0.046518 11 1 0 0.594229 1.887872 0.542095 12 1 0 1.837740 1.067808 1.456876 13 1 0 -1.132103 0.002834 0.382439 14 8 0 -2.345499 0.740089 0.239588 15 6 0 -3.419091 -0.116622 0.445765 16 1 0 -4.054253 0.219260 1.290376 17 6 0 -4.325264 -0.267983 -0.783444 18 1 0 -3.758542 -0.665306 -1.631181 19 1 0 -5.163082 -0.946381 -0.582900 20 1 0 -4.735837 0.702518 -1.079176 21 1 0 -3.073319 -1.132454 0.732576 22 17 0 2.757537 -1.371548 -0.150788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4443435 0.5117975 0.4495897 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.4009549228 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000964 -0.000123 -0.000049 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9441228. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 1400 965. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-14 for 1433 1400. Error on total polarization charges = 0.02472 SCF Done: E(RB3LYP) = -772.718230330 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016412 0.000006960 -0.000004291 2 6 0.000005431 0.000003583 0.000009735 3 6 0.000005255 -0.000010837 -0.000023294 4 1 0.000006102 0.000026430 0.000001736 5 1 -0.000005029 -0.000007987 0.000024789 6 1 -0.000008795 -0.000004323 0.000005426 7 6 0.000002994 0.000003604 -0.000004697 8 1 0.000002308 -0.000000779 0.000000086 9 1 0.000001604 -0.000002930 -0.000003970 10 1 0.000002165 -0.000007761 -0.000000624 11 1 -0.000008433 -0.000017567 -0.000007218 12 1 -0.000011269 -0.000008761 0.000011865 13 1 -0.000008836 0.000010543 0.000021747 14 8 0.000073687 -0.000033409 -0.000039062 15 6 0.000008715 -0.000008981 0.000029936 16 1 0.000016049 -0.000004891 0.000027362 17 6 -0.000083521 0.000036049 -0.000023245 18 1 -0.000000218 0.000007411 -0.000005626 19 1 0.000005958 0.000006551 -0.000016244 20 1 -0.000005618 -0.000001717 -0.000015051 21 1 -0.000012440 0.000006884 0.000003769 22 17 -0.000002522 0.000001926 0.000006874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083521 RMS 0.000019166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158741 RMS 0.000034944 Search for a saddle point. Step number 51 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 7 8 11 12 14 15 16 23 27 30 31 38 39 40 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03777 -0.00005 0.00186 0.00259 0.00443 Eigenvalues --- 0.00505 0.00633 0.01365 0.02688 0.03039 Eigenvalues --- 0.03223 0.03714 0.03878 0.04268 0.04374 Eigenvalues --- 0.04423 0.04472 0.04488 0.04947 0.05060 Eigenvalues --- 0.05238 0.06067 0.07205 0.07410 0.08070 Eigenvalues --- 0.08696 0.10102 0.10190 0.11057 0.11171 Eigenvalues --- 0.11583 0.11932 0.11987 0.12442 0.12459 Eigenvalues --- 0.14240 0.15704 0.15821 0.18152 0.18967 Eigenvalues --- 0.21156 0.23199 0.25302 0.26507 0.27070 Eigenvalues --- 0.27784 0.29906 0.31441 0.31876 0.31904 Eigenvalues --- 0.32258 0.32611 0.32668 0.32852 0.32906 Eigenvalues --- 0.33245 0.33670 0.34163 0.36891 0.39544 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68553 0.52287 0.38045 -0.13013 0.11253 D22 D26 A9 A18 D2 1 -0.10474 0.07150 -0.07015 -0.06908 0.06563 RFO step: Lambda0=5.761948869D-10 Lambda=-4.77955032D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.196 Iteration 1 RMS(Cart)= 0.16810819 RMS(Int)= 0.23501207 Iteration 2 RMS(Cart)= 0.11344240 RMS(Int)= 0.20097133 Iteration 3 RMS(Cart)= 0.11354307 RMS(Int)= 0.16672344 Iteration 4 RMS(Cart)= 0.11471294 RMS(Int)= 0.13246861 Iteration 5 RMS(Cart)= 0.11562309 RMS(Int)= 0.09823439 Iteration 6 RMS(Cart)= 0.11626638 RMS(Int)= 0.06404976 Iteration 7 RMS(Cart)= 0.11668476 RMS(Int)= 0.03008291 Iteration 8 RMS(Cart)= 0.10105626 RMS(Int)= 0.00441587 Iteration 9 RMS(Cart)= 0.00645888 RMS(Int)= 0.00011952 Iteration 10 RMS(Cart)= 0.00002042 RMS(Int)= 0.00011914 Iteration 11 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011914 Iteration 1 RMS(Cart)= 0.15741465 RMS(Int)= 0.20804192 Iteration 2 RMS(Cart)= 0.11277279 RMS(Int)= 0.17403323 Iteration 3 RMS(Cart)= 0.11349177 RMS(Int)= 0.13979224 Iteration 4 RMS(Cart)= 0.11469624 RMS(Int)= 0.10554998 Iteration 5 RMS(Cart)= 0.11562296 RMS(Int)= 0.07134750 Iteration 6 RMS(Cart)= 0.11628340 RMS(Int)= 0.03728878 Iteration 7 RMS(Cart)= 0.11671968 RMS(Int)= 0.00638152 Iteration 8 RMS(Cart)= 0.01221374 RMS(Int)= 0.00010690 Iteration 9 RMS(Cart)= 0.00010395 RMS(Int)= 0.00009549 Iteration 10 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009549 ITry= 2 IFail=0 DXMaxC= 3.46D+00 DCOld= 3.82D+00 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.14733343 RMS(Int)= 0.18108815 Iteration 2 RMS(Cart)= 0.11223817 RMS(Int)= 0.14710295 Iteration 3 RMS(Cart)= 0.11345186 RMS(Int)= 0.11287265 Iteration 4 RMS(Cart)= 0.11468554 RMS(Int)= 0.07865503 Iteration 5 RMS(Cart)= 0.11562759 RMS(Int)= 0.04453820 Iteration 6 RMS(Cart)= 0.11630433 RMS(Int)= 0.01144618 Iteration 7 RMS(Cart)= 0.03481314 RMS(Int)= 0.00051205 Iteration 8 RMS(Cart)= 0.00077196 RMS(Int)= 0.00007466 Iteration 9 RMS(Cart)= 0.00000036 RMS(Int)= 0.00007466 ITry= 3 IFail=0 DXMaxC= 3.08D+00 DCOld= 3.46D+00 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.13799876 RMS(Int)= 0.15415152 Iteration 2 RMS(Cart)= 0.11183078 RMS(Int)= 0.12018347 Iteration 3 RMS(Cart)= 0.11342350 RMS(Int)= 0.08597261 Iteration 4 RMS(Cart)= 0.11468061 RMS(Int)= 0.05181560 Iteration 5 RMS(Cart)= 0.11563675 RMS(Int)= 0.01813853 Iteration 6 RMS(Cart)= 0.05917356 RMS(Int)= 0.00147849 Iteration 7 RMS(Cart)= 0.00211508 RMS(Int)= 0.00005657 Iteration 8 RMS(Cart)= 0.00000234 RMS(Int)= 0.00005656 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005656 ITry= 4 IFail=0 DXMaxC= 2.68D+00 DCOld= 3.08D+00 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84356 -0.00000 0.00000 -0.00303 -0.00212 2.84144 R2 2.88483 0.00001 0.00000 -0.00047 -0.00033 2.88450 R3 2.07575 -0.00001 0.00000 0.00295 0.00207 2.07782 R4 2.06594 -0.00000 0.00000 0.00059 0.00041 2.06635 R5 2.70785 0.00002 0.00000 -0.00004 -0.00003 2.70783 R6 2.05106 -0.00000 0.00000 -0.00012 -0.00008 2.05097 R7 4.24811 0.00000 0.00000 0.00464 0.00325 4.25136 R8 2.05924 -0.00000 0.00000 0.00014 0.00010 2.05934 R9 2.06339 0.00000 0.00000 0.00044 0.00031 2.06370 R10 2.36886 -0.00001 0.00000 0.00196 0.00137 2.37023 R11 2.06017 -0.00000 0.00000 -0.00095 -0.00066 2.05951 R12 2.06620 0.00001 0.00000 0.00005 0.00003 2.06623 R13 2.06399 -0.00000 0.00000 0.00030 0.00021 2.06420 R14 2.69661 -0.00000 0.00000 0.01718 0.01203 2.70863 R15 2.62465 -0.00004 0.00000 -0.00046 -0.00032 2.62433 R16 2.09548 -0.00000 0.00000 -0.00985 -0.00690 2.08858 R17 2.89999 -0.00001 0.00000 0.00745 0.00521 2.90520 R18 2.09899 -0.00000 0.00000 0.00148 0.00104 2.10002 R19 2.06810 -0.00000 0.00000 -0.00085 -0.00060 2.06751 R20 2.07214 0.00000 0.00000 0.00071 0.00050 2.07264 R21 2.06828 -0.00000 0.00000 0.00186 0.00130 2.06958 A1 2.02852 -0.00007 0.00000 0.02137 0.01494 2.04346 A2 1.82721 0.00003 0.00000 -0.01086 -0.00760 1.81961 A3 1.90941 0.00003 0.00000 -0.00503 -0.00358 1.90583 A4 1.90203 0.00000 0.00000 -0.00385 -0.00266 1.89937 A5 1.93834 0.00002 0.00000 0.00087 0.00058 1.93893 A6 1.84653 -0.00001 0.00000 -0.00559 -0.00394 1.84259 A7 2.07550 0.00013 0.00000 -0.01358 -0.00951 2.06599 A8 1.99692 -0.00006 0.00000 0.00588 0.00412 2.00103 A9 1.79428 -0.00003 0.00000 0.01317 0.00918 1.80345 A10 2.01732 -0.00006 0.00000 0.01035 0.00726 2.02458 A11 1.90531 -0.00003 0.00000 -0.00943 -0.00658 1.89873 A12 1.58584 0.00002 0.00000 -0.00551 -0.00385 1.58198 A13 1.99218 -0.00006 0.00000 0.00990 0.00707 1.99925 A14 1.99193 0.00007 0.00000 -0.01314 -0.00932 1.98261 A15 1.83529 -0.00001 0.00000 0.00778 0.00544 1.84073 A16 1.94202 -0.00000 0.00000 -0.00504 -0.00353 1.93849 A17 1.83679 0.00000 0.00000 -0.00834 -0.00586 1.83093 A18 1.84886 -0.00001 0.00000 0.01036 0.00727 1.85613 A19 1.94139 -0.00000 0.00000 0.00110 0.00077 1.94216 A20 1.93708 -0.00001 0.00000 0.00309 0.00216 1.93924 A21 1.92753 0.00001 0.00000 -0.00523 -0.00366 1.92387 A22 1.88628 -0.00000 0.00000 -0.00102 -0.00072 1.88557 A23 1.89013 -0.00000 0.00000 0.00219 0.00153 1.89166 A24 1.87943 -0.00000 0.00000 -0.00009 -0.00006 1.87937 A25 1.90047 0.00003 0.00000 -0.04712 -0.03299 1.86748 A26 1.94872 0.00007 0.00000 -0.03529 -0.02472 1.92400 A27 1.98054 -0.00016 0.00000 0.03316 0.02316 2.00370 A28 1.94102 0.00004 0.00000 0.00322 0.00210 1.94312 A29 1.87732 0.00003 0.00000 0.00592 0.00424 1.88156 A30 1.83243 -0.00001 0.00000 -0.00603 -0.00426 1.82817 A31 1.87596 0.00004 0.00000 -0.00288 -0.00212 1.87384 A32 1.92889 0.00000 0.00000 0.00753 0.00527 1.93416 A33 1.94518 -0.00001 0.00000 0.00218 0.00153 1.94671 A34 1.92888 -0.00000 0.00000 -0.00559 -0.00391 1.92497 A35 1.88885 0.00001 0.00000 -0.00426 -0.00299 1.88586 A36 1.88271 0.00000 0.00000 -0.00309 -0.00216 1.88055 A37 1.88745 0.00001 0.00000 0.00299 0.00210 1.88955 A38 3.22267 -0.00002 0.00000 0.04602 0.03218 3.25486 A39 3.16484 0.00002 0.00000 0.06504 0.04560 3.21044 D1 -3.05617 0.00002 0.00000 -0.15317 -0.10722 3.11979 D2 -0.57039 0.00001 0.00000 -0.14504 -0.10153 -0.67191 D3 1.12081 0.00000 0.00000 -0.14323 -0.10024 1.02057 D4 -0.95722 0.00000 0.00000 -0.15326 -0.10731 -1.06453 D5 1.52857 -0.00000 0.00000 -0.14512 -0.10161 1.42695 D6 -3.06342 -0.00001 0.00000 -0.14332 -0.10032 3.11944 D7 1.01501 0.00002 0.00000 -0.16721 -0.11704 0.89797 D8 -2.78239 0.00002 0.00000 -0.15907 -0.11135 -2.89374 D9 -1.09119 0.00001 0.00000 -0.15727 -0.11006 -1.20125 D10 -1.14124 0.00000 0.00000 -0.05114 -0.03581 -1.17705 D11 0.95960 -0.00001 0.00000 -0.04960 -0.03473 0.92486 D12 3.04266 -0.00001 0.00000 -0.05113 -0.03580 3.00686 D13 3.08368 0.00001 0.00000 -0.04817 -0.03372 3.04996 D14 -1.09866 -0.00000 0.00000 -0.04663 -0.03265 -1.13131 D15 0.98440 0.00000 0.00000 -0.04816 -0.03371 0.95069 D16 1.05626 0.00000 0.00000 -0.03957 -0.02769 1.02857 D17 -3.12609 -0.00001 0.00000 -0.03804 -0.02661 3.13048 D18 -1.04303 -0.00001 0.00000 -0.03957 -0.02768 -1.07071 D19 -3.04392 -0.00004 0.00000 0.08125 0.05689 -2.98703 D20 -0.78334 -0.00003 0.00000 0.07085 0.04961 -0.73373 D21 1.23520 -0.00001 0.00000 0.08149 0.05697 1.29217 D22 0.76086 -0.00003 0.00000 0.07477 0.05236 0.81322 D23 3.02144 -0.00003 0.00000 0.06437 0.04508 3.06652 D24 -1.24321 0.00000 0.00000 0.07502 0.05244 -1.19077 D25 -0.99506 -0.00001 0.00000 0.08196 0.05743 -0.93763 D26 1.26552 -0.00001 0.00000 0.07157 0.05015 1.31567 D27 -2.99913 0.00002 0.00000 0.08221 0.05751 -2.94162 D28 2.75838 -0.00015 0.00000 -0.07257 -0.05112 2.70726 D29 0.64006 -0.00008 0.00000 -0.09852 -0.06879 0.57127 D30 -1.39835 -0.00008 0.00000 -0.07971 -0.05565 -1.45399 D31 2.10515 0.00003 0.00000 1.55382 1.08782 -3.09022 D32 -2.05291 0.00000 0.00000 1.55930 1.09137 -0.96154 D33 0.06467 -0.00002 0.00000 1.58176 1.10723 1.17189 D34 1.04527 -0.00000 0.00000 -0.00559 -0.00391 1.04136 D35 -3.13682 0.00000 0.00000 -0.00444 -0.00310 -3.13992 D36 -1.03750 -0.00000 0.00000 -0.00298 -0.00208 -1.03958 D37 -3.07344 0.00000 0.00000 -0.02409 -0.01684 -3.09028 D38 -0.97234 0.00000 0.00000 -0.02294 -0.01603 -0.98837 D39 1.12698 -0.00000 0.00000 -0.02148 -0.01501 1.11197 D40 -1.10837 0.00002 0.00000 -0.02960 -0.02075 -1.12912 D41 0.99273 0.00002 0.00000 -0.02845 -0.01994 0.97279 D42 3.09205 0.00001 0.00000 -0.02699 -0.01892 3.07313 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 2.682660 0.001800 NO RMS Displacement 0.602996 0.001200 NO Predicted change in Energy=-9.580125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.266311 -0.158486 -0.073861 2 6 0 0.255902 0.340629 1.244878 3 6 0 1.625411 0.081200 1.577142 4 1 0 1.898276 0.333087 2.601673 5 1 0 1.953902 -0.928109 1.320252 6 1 0 -0.132540 1.307373 1.548947 7 6 0 -1.736631 0.108495 -0.385014 8 1 0 -2.390363 -0.457520 0.278327 9 1 0 -1.976636 1.169286 -0.272559 10 1 0 -1.962211 -0.175246 -1.415445 11 1 0 0.353766 0.355238 -0.822570 12 1 0 -0.029229 -1.221092 -0.175508 13 1 0 2.296878 0.863546 0.862814 14 8 0 3.211916 1.667570 0.107344 15 6 0 4.373517 1.777063 0.860524 16 1 0 5.100564 2.433543 0.348691 17 6 0 4.170258 2.320661 2.284139 18 1 0 3.495904 1.674849 2.854383 19 1 0 5.119649 2.386529 2.829369 20 1 0 3.724625 3.320450 2.248925 21 1 0 4.890976 0.797706 0.950235 22 17 0 -1.062340 -0.690229 2.748478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503627 0.000000 3 C 2.522275 1.432919 0.000000 4 H 3.476430 2.130339 1.089755 0.000000 5 H 2.732255 2.120986 1.092064 1.798819 0.000000 6 H 2.190922 1.085329 2.143522 2.486299 3.066419 7 C 1.526413 2.584690 3.892830 4.709914 4.195535 8 H 2.173719 2.928136 4.254830 4.941197 4.492182 9 H 2.174321 2.823741 4.192859 4.896466 4.731304 10 H 2.162454 3.501924 4.678929 5.594551 4.835988 11 H 1.099533 2.069814 2.729615 3.756520 2.966328 12 H 1.093467 2.130203 2.739631 3.720683 2.501189 13 H 2.914077 2.141261 1.254272 1.861156 1.880667 14 O 3.932604 3.434061 2.682140 3.119001 3.129104 15 C 5.113456 4.377879 3.307806 3.353130 3.658393 16 H 5.974990 5.352961 4.372562 4.443252 4.705965 17 C 5.602631 4.508079 3.462842 3.035322 4.049174 18 H 5.107836 3.855938 2.769441 2.101571 3.392154 19 H 6.626795 5.509298 4.369475 3.826972 4.825579 20 H 5.781514 4.681825 3.918001 3.519136 4.695545 21 H 5.344220 4.666867 3.401516 3.449546 3.426624 22 Cl 2.980270 2.249721 3.031688 3.135917 3.345763 6 7 8 9 10 6 H 0.000000 7 C 2.783994 0.000000 8 H 3.134818 1.089844 0.000000 9 H 2.595696 1.093402 1.766676 0.000000 10 H 3.785957 1.092329 1.769706 1.764700 0.000000 11 H 2.601374 2.149906 3.066397 2.529023 2.448808 12 H 3.062278 2.174147 2.522690 3.084756 2.523422 13 H 2.563169 4.289099 4.904800 4.432321 4.940586 14 O 3.659692 5.211645 5.994228 5.226249 5.699688 15 C 4.582476 6.455184 7.147194 6.479021 7.009493 16 H 5.485823 7.258884 8.029768 7.216027 7.733094 17 C 4.481220 6.849043 7.401575 6.756232 7.584434 18 H 3.873604 6.350321 6.769874 6.323136 7.172537 19 H 5.512672 7.907609 8.425955 7.839700 8.644876 20 H 4.406833 6.861458 7.453147 6.594677 7.614959 21 H 5.084676 6.795813 7.419228 6.985513 7.315002 22 Cl 2.508748 3.303241 2.814151 3.663386 4.291064 11 12 13 14 15 11 H 0.000000 12 H 1.746479 0.000000 13 H 2.621942 3.291595 0.000000 14 O 3.279631 4.350792 1.433347 0.000000 15 C 4.583971 5.426460 2.268689 1.388735 0.000000 16 H 5.312560 6.320277 3.254208 2.052304 1.105231 17 C 5.299070 6.019100 2.766388 2.466451 1.537366 18 H 5.013420 5.476611 2.462158 2.761688 2.180854 19 H 6.338490 6.968153 3.762294 3.400848 2.191920 20 H 5.439601 6.371412 3.161668 2.753407 2.175032 21 H 4.891308 5.436107 2.596405 2.070356 1.111284 22 Cl 3.981299 3.146240 4.153828 5.550141 6.261025 16 17 18 19 20 16 H 0.000000 17 C 2.150389 0.000000 18 H 3.070675 1.094077 0.000000 19 H 2.481198 1.096795 1.773038 0.000000 20 H 2.508127 1.095174 1.768304 1.776293 0.000000 21 H 1.755490 2.148983 2.518210 2.471395 3.067769 22 Cl 7.314254 6.054845 5.136379 6.905792 6.264993 21 22 21 H 0.000000 22 Cl 6.394497 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.500339 1.295915 0.320073 2 6 0 0.827886 0.033443 -0.143461 3 6 0 -0.321982 -0.429108 0.575642 4 1 0 -0.668306 -1.420955 0.286051 5 1 0 -0.220381 -0.349903 1.660081 6 1 0 0.798466 -0.094461 -1.220826 7 6 0 2.739669 1.745844 -0.449057 8 1 0 3.568170 1.052716 -0.304415 9 1 0 2.535739 1.810591 -1.521320 10 1 0 3.055374 2.735426 -0.111063 11 1 0 0.723226 2.067766 0.223563 12 1 0 1.707721 1.220442 1.391039 13 1 0 -1.253507 0.345453 0.250812 14 8 0 -2.417114 1.146757 0.009122 15 6 0 -3.522174 0.338898 0.243197 16 1 0 -4.453389 0.891007 0.020598 17 6 0 -3.547082 -0.969485 -0.563653 18 1 0 -2.668169 -1.581298 -0.339597 19 1 0 -4.441122 -1.563911 -0.339355 20 1 0 -3.538807 -0.753818 -1.637350 21 1 0 -3.604210 0.067506 1.317706 22 17 0 2.455069 -1.511392 0.020862 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2670987 0.5841673 0.4877550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 436.8309644239 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.23D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.994227 0.104975 0.018466 0.012330 Ang= 12.32 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9009867. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 21. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1458 892. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 592. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-14 for 1192 1160. Error on total polarization charges = 0.02510 SCF Done: E(RB3LYP) = -772.714472632 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000758146 0.000462978 -0.000808130 2 6 0.000434003 -0.000842398 0.000494190 3 6 -0.003163962 -0.000847363 -0.000203509 4 1 -0.001136351 0.000280763 -0.001538946 5 1 0.000385925 0.000009653 0.000171392 6 1 -0.000196363 -0.000242595 0.000273571 7 6 0.000130052 0.000516253 -0.000208670 8 1 0.000109407 0.000124007 -0.000032692 9 1 0.000039954 0.000022759 0.000005388 10 1 -0.000056190 0.000001644 0.000019820 11 1 -0.000240597 -0.000092469 -0.000069360 12 1 -0.000579456 -0.000105343 0.000155207 13 1 0.001567025 -0.002056874 -0.000742445 14 8 -0.003465425 0.001899234 0.002325491 15 6 0.003733089 -0.002205311 -0.000978207 16 1 0.000941419 0.000606100 0.000215144 17 6 -0.001272024 0.001149231 0.000277341 18 1 0.002369215 0.002029693 -0.000221542 19 1 -0.000190495 0.000031576 -0.000967138 20 1 0.000185731 -0.000045188 0.000326575 21 1 0.000300826 0.000159342 0.000751547 22 17 -0.000653932 -0.000855693 0.000754975 ------------------------------------------------------------------- Cartesian Forces: Max 0.003733089 RMS 0.001127405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017481637 RMS 0.002332256 Search for a saddle point. Step number 52 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03777 0.00116 0.00188 0.00259 0.00444 Eigenvalues --- 0.00505 0.00647 0.01365 0.02700 0.03037 Eigenvalues --- 0.03229 0.03716 0.03878 0.04270 0.04385 Eigenvalues --- 0.04438 0.04474 0.04488 0.04979 0.05063 Eigenvalues --- 0.05304 0.06104 0.07371 0.07422 0.08113 Eigenvalues --- 0.08696 0.10099 0.10189 0.11055 0.11174 Eigenvalues --- 0.11585 0.11933 0.11987 0.12446 0.12462 Eigenvalues --- 0.14240 0.15704 0.15821 0.18167 0.18968 Eigenvalues --- 0.21157 0.23195 0.25301 0.26508 0.27073 Eigenvalues --- 0.27784 0.29906 0.31441 0.31878 0.31904 Eigenvalues --- 0.32258 0.32611 0.32669 0.32857 0.32906 Eigenvalues --- 0.33247 0.33670 0.34163 0.36890 0.39566 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68555 -0.52284 -0.38046 0.13012 -0.11243 D22 D26 A9 A18 D2 1 0.10447 -0.07116 0.06990 0.06981 -0.06565 RFO step: Lambda0=1.066966259D-07 Lambda=-7.46906204D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.24061744 RMS(Int)= 0.01755091 Iteration 2 RMS(Cart)= 0.08292525 RMS(Int)= 0.00159813 Iteration 3 RMS(Cart)= 0.00412922 RMS(Int)= 0.00035105 Iteration 4 RMS(Cart)= 0.00000510 RMS(Int)= 0.00035104 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84144 0.00038 0.00000 -0.00120 -0.00120 2.84024 R2 2.88450 -0.00000 0.00000 -0.00020 -0.00020 2.88430 R3 2.07782 -0.00013 0.00000 -0.00193 -0.00193 2.07589 R4 2.06635 -0.00004 0.00000 -0.00018 -0.00018 2.06617 R5 2.70783 -0.00002 0.00000 0.00008 0.00008 2.70791 R6 2.05097 -0.00007 0.00000 -0.00032 -0.00032 2.05065 R7 4.25136 0.00128 0.00000 0.02012 0.02012 4.27148 R8 2.05934 -0.00166 0.00000 -0.00371 -0.00371 2.05563 R9 2.06370 0.00006 0.00000 0.00044 0.00044 2.06414 R10 2.37023 0.00262 0.00000 0.00097 0.00095 2.37118 R11 2.05951 -0.00015 0.00000 -0.00046 -0.00046 2.05905 R12 2.06623 0.00002 0.00000 0.00008 0.00008 2.06631 R13 2.06420 -0.00001 0.00000 -0.00012 -0.00012 2.06409 R14 2.70863 0.00279 0.00000 0.01436 0.01437 2.72301 R15 2.62433 0.00489 0.00000 0.00215 0.00215 2.62648 R16 2.08858 0.00088 0.00000 0.00612 0.00612 2.09470 R17 2.90520 0.00042 0.00000 -0.00050 -0.00050 2.90470 R18 2.10002 0.00007 0.00000 0.00138 0.00138 2.10140 R19 2.06751 -0.00278 0.00000 -0.00521 -0.00521 2.06230 R20 2.07264 -0.00064 0.00000 -0.00130 -0.00130 2.07134 R21 2.06958 -0.00013 0.00000 0.00002 0.00002 2.06960 A1 2.04346 -0.00077 0.00000 -0.00741 -0.00741 2.03605 A2 1.81961 0.00047 0.00000 -0.00249 -0.00251 1.81710 A3 1.90583 0.00034 0.00000 0.00595 0.00596 1.91179 A4 1.89937 -0.00028 0.00000 -0.00044 -0.00047 1.89890 A5 1.93893 0.00028 0.00000 0.00368 0.00369 1.94261 A6 1.84259 0.00003 0.00000 0.00095 0.00096 1.84355 A7 2.06599 0.00122 0.00000 0.00805 0.00802 2.07401 A8 2.00103 -0.00075 0.00000 -0.00531 -0.00530 1.99573 A9 1.80345 -0.00008 0.00000 0.00252 0.00249 1.80594 A10 2.02458 -0.00065 0.00000 -0.00769 -0.00768 2.01690 A11 1.89873 -0.00007 0.00000 0.00213 0.00209 1.90083 A12 1.58198 0.00020 0.00000 0.00117 0.00118 1.58317 A13 1.99925 -0.00127 0.00000 -0.00885 -0.00766 1.99159 A14 1.98261 0.00147 0.00000 0.00992 0.00885 1.99145 A15 1.84073 0.00008 0.00000 -0.00951 -0.00938 1.83135 A16 1.93849 -0.00013 0.00000 0.00267 0.00258 1.94107 A17 1.83093 0.00060 0.00000 0.02363 0.02353 1.85446 A18 1.85613 -0.00079 0.00000 -0.01846 -0.01847 1.83766 A19 1.94216 -0.00004 0.00000 0.00073 0.00073 1.94289 A20 1.93924 -0.00008 0.00000 -0.00225 -0.00225 1.93699 A21 1.92387 0.00011 0.00000 0.00205 0.00205 1.92592 A22 1.88557 0.00002 0.00000 -0.00011 -0.00011 1.88546 A23 1.89166 -0.00000 0.00000 -0.00003 -0.00004 1.89162 A24 1.87937 -0.00001 0.00000 -0.00041 -0.00041 1.87896 A25 1.86748 0.01748 0.00000 0.18337 0.18337 2.05086 A26 1.92400 -0.00064 0.00000 -0.00459 -0.00456 1.91944 A27 2.00370 0.00329 0.00000 0.01278 0.01265 2.01635 A28 1.94312 -0.00030 0.00000 0.00700 0.00677 1.94989 A29 1.88156 -0.00352 0.00000 -0.02682 -0.02678 1.85478 A30 1.82817 0.00042 0.00000 -0.00001 0.00006 1.82823 A31 1.87384 0.00043 0.00000 0.00983 0.00966 1.88350 A32 1.93416 0.00208 0.00000 0.01839 0.01838 1.95254 A33 1.94671 -0.00156 0.00000 -0.01600 -0.01599 1.93072 A34 1.92497 0.00039 0.00000 0.00086 0.00077 1.92575 A35 1.88586 -0.00041 0.00000 -0.00264 -0.00255 1.88331 A36 1.88055 -0.00063 0.00000 0.00153 0.00143 1.88198 A37 1.88955 0.00010 0.00000 -0.00207 -0.00213 1.88741 A38 3.25486 -0.00969 0.00000 -0.15872 -0.15880 3.09605 A39 3.21044 0.00309 0.00000 0.04192 0.04243 3.25287 D1 3.11979 0.00089 0.00000 0.03827 0.03827 -3.12513 D2 -0.67191 0.00036 0.00000 0.02786 0.02785 -0.64406 D3 1.02057 0.00033 0.00000 0.02887 0.02885 1.04942 D4 -1.06453 0.00043 0.00000 0.03148 0.03150 -1.03303 D5 1.42695 -0.00010 0.00000 0.02108 0.02109 1.44804 D6 3.11944 -0.00014 0.00000 0.02208 0.02208 3.14152 D7 0.89797 0.00084 0.00000 0.03386 0.03387 0.93184 D8 -2.89374 0.00030 0.00000 0.02346 0.02346 -2.87028 D9 -1.20125 0.00027 0.00000 0.02446 0.02445 -1.17680 D10 -1.17705 -0.00000 0.00000 0.00859 0.00859 -1.16846 D11 0.92486 -0.00006 0.00000 0.00742 0.00742 0.93228 D12 3.00686 -0.00005 0.00000 0.00679 0.00679 3.01365 D13 3.04996 0.00010 0.00000 0.01701 0.01701 3.06697 D14 -1.13131 0.00005 0.00000 0.01584 0.01584 -1.11547 D15 0.95069 0.00006 0.00000 0.01521 0.01521 0.96590 D16 1.02857 0.00007 0.00000 0.01403 0.01403 1.04260 D17 3.13048 0.00001 0.00000 0.01286 0.01286 -3.13985 D18 -1.07071 0.00003 0.00000 0.01224 0.01223 -1.05848 D19 -2.98703 -0.00081 0.00000 -0.03136 -0.03116 -3.01819 D20 -0.73373 -0.00080 0.00000 -0.02642 -0.02628 -0.76000 D21 1.29217 -0.00093 0.00000 -0.04949 -0.04984 1.24232 D22 0.81322 -0.00024 0.00000 -0.02179 -0.02159 0.79164 D23 3.06652 -0.00023 0.00000 -0.01684 -0.01670 3.04983 D24 -1.19077 -0.00037 0.00000 -0.03991 -0.04027 -1.23103 D25 -0.93763 -0.00016 0.00000 -0.02103 -0.02082 -0.95845 D26 1.31567 -0.00015 0.00000 -0.01608 -0.01593 1.29974 D27 -2.94162 -0.00028 0.00000 -0.03915 -0.03950 -2.98112 D28 2.70726 0.00002 0.00000 -0.00617 -0.00861 2.69864 D29 0.57127 0.00043 0.00000 -0.01364 -0.01226 0.55900 D30 -1.45399 -0.00115 0.00000 -0.04866 -0.04760 -1.50159 D31 -3.09022 -0.00243 0.00000 -0.16561 -0.16561 3.02736 D32 -0.96154 -0.00519 0.00000 -0.19526 -0.19532 -1.15685 D33 1.17189 -0.00237 0.00000 -0.16698 -0.16692 1.00497 D34 1.04136 0.00167 0.00000 0.01654 0.01665 1.05801 D35 -3.13992 0.00151 0.00000 0.01496 0.01497 -3.12494 D36 -1.03958 0.00087 0.00000 0.00238 0.00242 -1.03716 D37 -3.09028 0.00041 0.00000 -0.00111 -0.00105 -3.09133 D38 -0.98837 0.00025 0.00000 -0.00270 -0.00272 -0.99110 D39 1.11197 -0.00039 0.00000 -0.01528 -0.01528 1.09669 D40 -1.12912 -0.00056 0.00000 -0.00906 -0.00907 -1.13819 D41 0.97279 -0.00072 0.00000 -0.01064 -0.01074 0.96204 D42 3.07313 -0.00136 0.00000 -0.02322 -0.02330 3.04983 Item Value Threshold Converged? Maximum Force 0.017482 0.000450 NO RMS Force 0.002332 0.000300 NO Maximum Displacement 0.860121 0.001800 NO RMS Displacement 0.306987 0.001200 NO Predicted change in Energy=-4.404313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.257312 -0.139388 -0.083389 2 6 0 0.165176 0.128908 1.333830 3 6 0 1.494076 -0.224054 1.737350 4 1 0 1.679891 -0.110067 2.803076 5 1 0 1.823251 -1.202779 1.381187 6 1 0 -0.219108 1.055659 1.747387 7 6 0 -1.675331 0.276269 -0.465574 8 1 0 -2.418798 -0.324080 0.057942 9 1 0 -1.854925 1.326643 -0.220447 10 1 0 -1.829837 0.155739 -1.540120 11 1 0 0.455726 0.436404 -0.689007 12 1 0 -0.071422 -1.188725 -0.327931 13 1 0 2.238131 0.605424 1.160452 14 8 0 3.088400 1.459696 0.370762 15 6 0 4.343325 1.766969 0.883101 16 1 0 4.932682 2.327966 0.130344 17 6 0 4.346209 2.624609 2.158690 18 1 0 3.828531 2.130005 2.982314 19 1 0 5.372771 2.832155 2.482025 20 1 0 3.846481 3.581670 1.975002 21 1 0 4.940811 0.851157 1.085274 22 17 0 -1.313445 -1.063637 2.558892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502993 0.000000 3 C 2.527769 1.432964 0.000000 4 H 3.476391 2.123713 1.087792 0.000000 5 H 2.757630 2.127169 1.092296 1.798983 0.000000 6 H 2.186628 1.085160 2.138402 2.465683 3.066900 7 C 1.526308 2.578185 3.892086 4.700090 4.223528 8 H 2.173961 2.917192 4.259224 4.937693 4.529687 9 H 2.172648 2.816230 4.177731 4.868342 4.742592 10 H 2.163793 3.498626 4.683423 5.590367 4.870797 11 H 1.098514 2.066601 2.720585 3.740569 2.973676 12 H 1.093373 2.133913 2.765277 3.746172 2.551679 13 H 2.886022 2.134074 1.254776 1.876639 1.868273 14 O 3.735921 3.353167 2.691551 3.219348 3.116140 15 C 5.072885 4.510358 3.579405 3.781990 3.926610 16 H 5.750614 5.386404 4.573761 4.864992 4.868195 17 C 5.818849 4.938619 4.053033 3.873363 4.649594 18 H 5.589526 4.487991 3.541357 3.109133 4.206210 19 H 6.863618 5.978707 4.993920 4.732559 5.485583 20 H 5.909684 5.087698 4.480382 4.359901 5.228482 21 H 5.419173 4.836332 3.668960 3.808989 3.745049 22 Cl 2.991873 2.260368 3.043354 3.151029 3.353389 6 7 8 9 10 6 H 0.000000 7 C 2.761383 0.000000 8 H 3.097829 1.089602 0.000000 9 H 2.573267 1.093447 1.766448 0.000000 10 H 3.769882 1.092267 1.769436 1.764421 0.000000 11 H 2.602863 2.148713 3.065804 2.520155 2.454988 12 H 3.060395 2.176621 2.531142 3.085370 2.523690 13 H 2.566170 4.250587 4.875089 4.379515 4.903435 14 O 3.605266 4.979266 5.797321 4.980330 5.435148 15 C 4.697738 6.345497 7.125986 6.311102 6.824661 16 H 5.547480 6.944812 7.815551 6.870030 7.296622 17 C 4.844883 6.975701 7.672889 6.767502 7.610524 18 H 4.366079 6.754019 7.321448 6.573032 7.507814 19 H 5.913099 8.055845 8.749088 7.861903 8.672856 20 H 4.791821 6.882768 7.627825 6.512386 7.504244 21 H 5.206244 6.819748 7.523326 6.936355 7.295065 22 Cl 2.519431 3.327718 2.832578 3.705585 4.307602 11 12 13 14 15 11 H 0.000000 12 H 1.746226 0.000000 13 H 2.574109 3.281507 0.000000 14 O 3.016821 4.181720 1.440954 0.000000 15 C 4.399472 5.449102 2.420321 1.389872 0.000000 16 H 4.928740 6.133367 3.359893 2.052577 1.108468 17 C 5.294666 6.343522 3.085058 2.477054 1.537102 18 H 5.265235 6.097649 2.858829 2.795946 2.191690 19 H 6.322373 7.328204 4.065815 3.399916 2.179665 20 H 5.337308 6.588636 3.479701 2.766052 2.175371 21 H 4.841083 5.592919 2.714869 2.076602 1.112014 22 Cl 3.991108 3.145157 4.165945 5.525519 6.543673 16 17 18 19 20 16 H 0.000000 17 C 2.132167 0.000000 18 H 3.064649 1.091320 0.000000 19 H 2.445054 1.096107 1.768610 0.000000 20 H 2.480800 1.095187 1.767011 1.774375 0.000000 21 H 1.758670 2.156596 2.543891 2.462084 3.073252 22 Cl 7.510987 6.767201 6.067830 7.738772 6.967398 21 22 21 H 0.000000 22 Cl 6.704753 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391539 1.274187 0.344686 2 6 0 0.892209 -0.067195 -0.113955 3 6 0 -0.151782 -0.707294 0.630183 4 1 0 -0.370343 -1.722407 0.306037 5 1 0 -0.022241 -0.657584 1.713630 6 1 0 0.834799 -0.178538 -1.191859 7 6 0 2.488503 1.920844 -0.496812 8 1 0 3.418197 1.355683 -0.437696 9 1 0 2.193282 1.977688 -1.548115 10 1 0 2.681726 2.938900 -0.151449 11 1 0 0.500052 1.915469 0.317437 12 1 0 1.680639 1.216278 1.397554 13 1 0 -1.181520 -0.032163 0.388729 14 8 0 -2.317356 0.840340 0.230727 15 6 0 -3.581889 0.274602 0.343156 16 1 0 -4.355329 1.068268 0.318960 17 6 0 -3.959286 -0.728257 -0.758901 18 1 0 -3.279369 -1.581572 -0.782280 19 1 0 -4.974513 -1.110490 -0.601863 20 1 0 -3.924967 -0.245135 -1.741169 21 1 0 -3.722206 -0.227603 1.325336 22 17 0 2.740287 -1.367108 -0.049954 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3600805 0.5345571 0.4628291 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.5321971591 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.48D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998953 -0.041964 -0.009236 -0.015708 Ang= -5.24 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9644547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1233 372. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1545 191. Error on total polarization charges = 0.02473 SCF Done: E(RB3LYP) = -772.716081246 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000314307 0.000231127 -0.000329323 2 6 0.000453413 0.000402853 -0.000123806 3 6 0.000825349 0.000302251 -0.000962996 4 1 0.000825519 0.001041762 0.000926374 5 1 -0.000361566 -0.000032686 0.000372404 6 1 -0.000655597 -0.000374682 0.000527255 7 6 0.000087118 0.000281033 -0.000138303 8 1 -0.000109722 -0.000133703 0.000061998 9 1 0.000002508 -0.000003346 -0.000005745 10 1 -0.000010888 -0.000054495 0.000004947 11 1 0.000147807 -0.000101818 0.000100791 12 1 -0.000644972 -0.000213037 0.000287495 13 1 -0.000162871 -0.002295441 -0.000600793 14 8 -0.000508662 0.003387051 0.002038059 15 6 0.001302808 -0.001248798 -0.002292950 16 1 0.000561741 -0.001099099 -0.000253272 17 6 -0.000753559 0.000706015 -0.001297303 18 1 -0.001104905 -0.001539962 0.000736973 19 1 0.000011483 0.000264145 0.000105265 20 1 0.000059939 -0.000246910 0.000159677 21 1 -0.000597118 0.000777066 0.001073149 22 17 0.000317867 -0.000049328 -0.000389895 ------------------------------------------------------------------- Cartesian Forces: Max 0.003387051 RMS 0.000851762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004928238 RMS 0.000966600 Search for a saddle point. Step number 53 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03776 -0.00363 0.00185 0.00261 0.00446 Eigenvalues --- 0.00505 0.00625 0.01370 0.02795 0.03044 Eigenvalues --- 0.03250 0.03716 0.03878 0.04267 0.04386 Eigenvalues --- 0.04461 0.04483 0.04487 0.05011 0.05065 Eigenvalues --- 0.05580 0.06332 0.07407 0.07820 0.08677 Eigenvalues --- 0.08930 0.10107 0.10193 0.11098 0.11190 Eigenvalues --- 0.11609 0.11986 0.12005 0.12454 0.12760 Eigenvalues --- 0.14241 0.15709 0.15816 0.18211 0.18993 Eigenvalues --- 0.21162 0.23495 0.25352 0.26508 0.27114 Eigenvalues --- 0.27784 0.29906 0.31441 0.31888 0.31946 Eigenvalues --- 0.32258 0.32616 0.32669 0.32902 0.32909 Eigenvalues --- 0.33273 0.33670 0.34163 0.36894 0.39709 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68538 -0.52227 -0.38051 0.13015 -0.11423 D22 D26 A9 A18 D2 1 0.10336 -0.07293 0.07028 0.06742 -0.06403 RFO step: Lambda0=8.287020486D-06 Lambda=-5.17062818D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16008876 RMS(Int)= 0.03783869 Iteration 2 RMS(Cart)= 0.11177192 RMS(Int)= 0.00580720 Iteration 3 RMS(Cart)= 0.00965459 RMS(Int)= 0.00026819 Iteration 4 RMS(Cart)= 0.00006765 RMS(Int)= 0.00026692 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84024 0.00010 0.00000 0.00291 0.00291 2.84315 R2 2.88430 0.00007 0.00000 0.00102 0.00102 2.88533 R3 2.07589 -0.00001 0.00000 -0.00010 -0.00010 2.07579 R4 2.06617 0.00003 0.00000 -0.00029 -0.00029 2.06589 R5 2.70791 0.00008 0.00000 -0.00586 -0.00586 2.70205 R6 2.05065 0.00011 0.00000 0.00037 0.00037 2.05102 R7 4.27148 -0.00039 0.00000 0.01718 0.01718 4.28866 R8 2.05563 0.00115 0.00000 0.00621 0.00621 2.06184 R9 2.06414 -0.00020 0.00000 -0.00186 -0.00186 2.06228 R10 2.37118 -0.00142 0.00000 -0.00774 -0.00774 2.36345 R11 2.05905 0.00018 0.00000 0.00149 0.00149 2.06053 R12 2.06631 -0.00000 0.00000 -0.00026 -0.00026 2.06605 R13 2.06409 0.00000 0.00000 -0.00004 -0.00004 2.06405 R14 2.72301 -0.00019 0.00000 -0.01689 -0.01689 2.70612 R15 2.62648 -0.00164 0.00000 -0.00031 -0.00031 2.62617 R16 2.09470 -0.00009 0.00000 -0.00206 -0.00206 2.09264 R17 2.90470 -0.00068 0.00000 -0.00358 -0.00358 2.90112 R18 2.10140 -0.00077 0.00000 -0.00597 -0.00597 2.09543 R19 2.06230 0.00179 0.00000 0.00949 0.00949 2.07179 R20 2.07134 0.00009 0.00000 0.00132 0.00132 2.07266 R21 2.06960 -0.00027 0.00000 -0.00263 -0.00263 2.06697 A1 2.03605 0.00016 0.00000 -0.00512 -0.00516 2.03089 A2 1.81710 -0.00008 0.00000 0.00827 0.00828 1.82537 A3 1.91179 -0.00003 0.00000 -0.00207 -0.00213 1.90966 A4 1.89890 0.00001 0.00000 0.00100 0.00103 1.89993 A5 1.94261 -0.00021 0.00000 -0.00661 -0.00665 1.93596 A6 1.84355 0.00018 0.00000 0.00693 0.00694 1.85049 A7 2.07401 0.00014 0.00000 0.00384 0.00377 2.07777 A8 1.99573 -0.00003 0.00000 0.00410 0.00400 1.99973 A9 1.80594 -0.00024 0.00000 -0.01649 -0.01647 1.78947 A10 2.01690 0.00004 0.00000 0.00586 0.00577 2.02267 A11 1.90083 0.00001 0.00000 0.00202 0.00203 1.90285 A12 1.58317 -0.00001 0.00000 -0.00673 -0.00671 1.57646 A13 1.99159 0.00037 0.00000 0.00660 0.00658 1.99818 A14 1.99145 -0.00043 0.00000 0.00078 -0.00005 1.99140 A15 1.83135 0.00039 0.00000 0.00531 0.00511 1.83646 A16 1.94107 0.00018 0.00000 0.00724 0.00778 1.94884 A17 1.85446 -0.00079 0.00000 -0.03260 -0.03238 1.82207 A18 1.83766 0.00023 0.00000 0.00963 0.00983 1.84749 A19 1.94289 -0.00003 0.00000 -0.00183 -0.00183 1.94106 A20 1.93699 0.00002 0.00000 0.00089 0.00089 1.93788 A21 1.92592 -0.00001 0.00000 0.00022 0.00022 1.92614 A22 1.88546 0.00002 0.00000 0.00140 0.00140 1.88686 A23 1.89162 -0.00001 0.00000 -0.00155 -0.00155 1.89007 A24 1.87896 0.00001 0.00000 0.00092 0.00092 1.87988 A25 2.05086 -0.00484 0.00000 -0.13103 -0.13103 1.91983 A26 1.91944 0.00152 0.00000 0.02327 0.02375 1.94319 A27 2.01635 -0.00493 0.00000 -0.04879 -0.04904 1.96731 A28 1.94989 0.00193 0.00000 0.00551 0.00441 1.95430 A29 1.85478 0.00233 0.00000 0.03447 0.03488 1.88965 A30 1.82823 -0.00048 0.00000 0.00256 0.00255 1.83078 A31 1.88350 0.00004 0.00000 -0.01119 -0.01181 1.87169 A32 1.95254 -0.00156 0.00000 -0.03421 -0.03417 1.91837 A33 1.93072 0.00060 0.00000 0.02116 0.02117 1.95189 A34 1.92575 0.00033 0.00000 0.00464 0.00449 1.93024 A35 1.88331 0.00047 0.00000 0.00551 0.00570 1.88901 A36 1.88198 0.00042 0.00000 0.00428 0.00416 1.88615 A37 1.88741 -0.00022 0.00000 -0.00084 -0.00102 1.88640 A38 3.09605 0.00292 0.00000 0.11125 0.11097 3.20703 A39 3.25287 -0.00231 0.00000 -0.08643 -0.08631 3.16656 D1 -3.12513 0.00002 0.00000 0.05226 0.05227 -3.07286 D2 -0.64406 0.00026 0.00000 0.07468 0.07470 -0.56936 D3 1.04942 0.00012 0.00000 0.06024 0.06024 1.10966 D4 -1.03303 0.00007 0.00000 0.05655 0.05654 -0.97649 D5 1.44804 0.00030 0.00000 0.07896 0.07897 1.52701 D6 3.14152 0.00016 0.00000 0.06453 0.06451 -3.07715 D7 0.93184 0.00022 0.00000 0.06763 0.06763 0.99947 D8 -2.87028 0.00045 0.00000 0.09005 0.09006 -2.78022 D9 -1.17680 0.00031 0.00000 0.07561 0.07561 -1.10119 D10 -1.16846 0.00002 0.00000 0.01059 0.01058 -1.15788 D11 0.93228 0.00004 0.00000 0.01174 0.01172 0.94400 D12 3.01365 0.00006 0.00000 0.01359 0.01358 3.02723 D13 3.06697 0.00001 0.00000 0.00247 0.00247 3.06944 D14 -1.11547 0.00003 0.00000 0.00361 0.00361 -1.11186 D15 0.96590 0.00005 0.00000 0.00547 0.00547 0.97137 D16 1.04260 -0.00009 0.00000 -0.00279 -0.00278 1.03982 D17 -3.13985 -0.00007 0.00000 -0.00165 -0.00163 -3.14148 D18 -1.05848 -0.00004 0.00000 0.00021 0.00023 -1.05825 D19 -3.01819 -0.00029 0.00000 -0.04366 -0.04366 -3.06185 D20 -0.76000 -0.00008 0.00000 -0.02619 -0.02605 -0.78605 D21 1.24232 0.00023 0.00000 -0.01093 -0.01104 1.23129 D22 0.79164 -0.00050 0.00000 -0.06569 -0.06572 0.72592 D23 3.04983 -0.00029 0.00000 -0.04822 -0.04811 3.00172 D24 -1.23103 0.00002 0.00000 -0.03296 -0.03310 -1.26413 D25 -0.95845 -0.00050 0.00000 -0.06134 -0.06135 -1.01980 D26 1.29974 -0.00029 0.00000 -0.04387 -0.04374 1.25600 D27 -2.98112 0.00001 0.00000 -0.02861 -0.02873 -3.00985 D28 2.69864 -0.00024 0.00000 -0.00680 -0.00768 2.69096 D29 0.55900 -0.00009 0.00000 0.01442 0.01392 0.57292 D30 -1.50159 0.00034 0.00000 0.03053 0.03191 -1.46968 D31 3.02736 -0.00022 0.00000 -0.39304 -0.39289 2.63447 D32 -1.15685 0.00055 0.00000 -0.36420 -0.36435 -1.52120 D33 1.00497 -0.00171 0.00000 -0.41389 -0.41390 0.59107 D34 1.05801 -0.00056 0.00000 -0.01498 -0.01451 1.04349 D35 -3.12494 -0.00060 0.00000 -0.01643 -0.01614 -3.14109 D36 -1.03716 -0.00029 0.00000 -0.00095 -0.00055 -1.03770 D37 -3.09133 -0.00006 0.00000 0.00915 0.00913 -3.08221 D38 -0.99110 -0.00010 0.00000 0.00769 0.00750 -0.98360 D39 1.09669 0.00022 0.00000 0.02318 0.02309 1.11978 D40 -1.13819 0.00050 0.00000 0.02315 0.02295 -1.11524 D41 0.96204 0.00045 0.00000 0.02170 0.02132 0.98336 D42 3.04983 0.00077 0.00000 0.03719 0.03692 3.08675 Item Value Threshold Converged? Maximum Force 0.004928 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.712300 0.001800 NO RMS Displacement 0.212400 0.001200 NO Predicted change in Energy=-3.332482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285943 -0.139713 -0.105586 2 6 0 0.234598 0.092141 1.286856 3 6 0 1.597591 -0.225122 1.580290 4 1 0 1.874944 -0.102413 2.628368 5 1 0 1.925364 -1.188913 1.187056 6 1 0 -0.161982 0.976353 1.775619 7 6 0 -1.720980 0.306219 -0.375920 8 1 0 -2.433530 -0.289574 0.195260 9 1 0 -1.862933 1.356250 -0.106463 10 1 0 -1.958316 0.200441 -1.436811 11 1 0 0.391768 0.432945 -0.753192 12 1 0 -0.145977 -1.189745 -0.375723 13 1 0 2.272784 0.637558 0.976880 14 8 0 3.127319 1.580220 0.319746 15 6 0 4.330839 1.689546 1.005948 16 1 0 5.160698 1.958120 0.323678 17 6 0 4.278294 2.730646 2.132987 18 1 0 3.503498 2.456644 2.858649 19 1 0 5.234953 2.805412 2.664206 20 1 0 4.034041 3.718868 1.732811 21 1 0 4.637266 0.726483 1.462206 22 17 0 -1.119010 -1.225826 2.544299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504532 0.000000 3 C 2.529263 1.429863 0.000000 4 H 3.485015 2.127966 1.091077 0.000000 5 H 2.767964 2.123617 1.091311 1.805659 0.000000 6 H 2.190868 1.085355 2.139578 2.457638 3.064604 7 C 1.526848 2.575838 3.888701 4.703551 4.239592 8 H 2.173729 2.907954 4.262910 4.951565 4.559872 9 H 2.173661 2.817613 4.161862 4.855792 4.743652 10 H 2.164416 3.498423 4.682785 5.595649 4.888553 11 H 1.098463 2.074282 2.707803 3.731134 2.957515 12 H 1.093221 2.133598 2.792224 3.780341 2.594751 13 H 2.884955 2.132549 1.250682 1.852902 1.871061 14 O 3.845703 3.393746 2.681100 3.119204 3.140863 15 C 5.088848 4.405656 3.386218 3.445981 3.755614 16 H 5.852441 5.355002 4.363639 4.511493 4.595282 17 C 5.838016 4.901951 4.028425 3.748029 4.668405 18 H 5.466957 4.329793 3.529668 3.042037 4.309851 19 H 6.842938 5.853416 4.856894 4.443691 5.393513 20 H 6.077056 5.271412 4.638385 4.479499 5.369421 21 H 5.238918 4.451586 3.187338 3.110856 3.331495 22 Cl 2.982538 2.269461 3.051335 3.198888 3.333419 6 7 8 9 10 6 H 0.000000 7 C 2.740197 0.000000 8 H 3.043031 1.090388 0.000000 9 H 2.565110 1.093308 1.767867 0.000000 10 H 3.761458 1.092248 1.769068 1.764885 0.000000 11 H 2.645149 2.149906 3.066579 2.520798 2.458514 12 H 3.052951 2.172221 2.523734 3.082617 2.518551 13 H 2.584734 4.229657 4.860030 4.335239 4.890724 14 O 3.647426 5.060932 5.868106 5.013425 5.554545 15 C 4.613727 6.359848 7.094422 6.301695 6.909268 16 H 5.603830 7.111659 7.920916 7.062482 7.541162 17 C 4.787619 6.940011 7.610854 6.679728 7.618445 18 H 4.098775 6.510141 7.062836 6.229072 7.305672 19 H 5.767317 7.992080 8.630195 7.756072 8.680284 20 H 5.012965 7.015211 7.762805 6.613561 7.637681 21 H 4.815957 6.631940 7.254908 6.716391 7.223761 22 Cl 2.521183 3.352195 2.850002 3.774530 4.311370 11 12 13 14 15 11 H 0.000000 12 H 1.750649 0.000000 13 H 2.563832 3.319484 0.000000 14 O 3.154469 4.344059 1.432015 0.000000 15 C 4.493318 5.499201 2.311518 1.389708 0.000000 16 H 5.121376 6.209590 3.242006 2.068200 1.107380 17 C 5.358595 6.421625 3.120845 2.436404 1.535209 18 H 5.179152 6.089005 2.892194 2.712131 2.169200 19 H 6.384641 7.359134 4.039939 3.382264 2.193717 20 H 5.499423 6.783284 3.628764 2.718954 2.175906 21 H 4.797750 5.470770 2.415414 2.077022 1.108855 22 Cl 3.988410 3.078088 4.175316 5.554623 6.369205 16 17 18 19 20 16 H 0.000000 17 C 2.156162 0.000000 18 H 3.069351 1.096344 0.000000 19 H 2.490279 1.096805 1.776903 0.000000 20 H 2.520962 1.093793 1.772625 1.773158 0.000000 21 H 1.757031 2.143706 2.495784 2.474667 3.064552 22 Cl 7.382642 6.704755 5.918360 7.525829 7.187659 21 22 21 H 0.000000 22 Cl 6.173909 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457948 1.272298 0.369193 2 6 0 0.875408 -0.030449 -0.107370 3 6 0 -0.194547 -0.624344 0.632220 4 1 0 -0.507549 -1.603768 0.267244 5 1 0 -0.041568 -0.627156 1.712752 6 1 0 0.819068 -0.131809 -1.186512 7 6 0 2.532922 1.898428 -0.516051 8 1 0 3.433409 1.283939 -0.537732 9 1 0 2.176472 2.015321 -1.542989 10 1 0 2.802721 2.888993 -0.143230 11 1 0 0.599768 1.955862 0.422944 12 1 0 1.816172 1.156354 1.395528 13 1 0 -1.183513 0.113824 0.429093 14 8 0 -2.368013 0.899827 0.256388 15 6 0 -3.495016 0.105843 0.431719 16 1 0 -4.349142 0.697551 0.814657 17 6 0 -3.935279 -0.592778 -0.862484 18 1 0 -3.128063 -1.235409 -1.233158 19 1 0 -4.825428 -1.214643 -0.707893 20 1 0 -4.165947 0.143446 -1.637823 21 1 0 -3.331690 -0.684192 1.192461 22 17 0 2.669458 -1.419466 -0.057635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3158172 0.5411796 0.4700060 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 432.5197561738 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.38D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999834 -0.017524 -0.001388 0.004798 Ang= -2.09 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9580107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1406 73. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1704 801. Error on total polarization charges = 0.02500 SCF Done: E(RB3LYP) = -772.717590990 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000321305 0.000091116 0.000332570 2 6 0.000184121 0.000374614 -0.000315333 3 6 -0.000462433 -0.000912456 0.001394078 4 1 -0.000651398 -0.000633340 -0.000767511 5 1 0.000481508 -0.000133916 0.000069399 6 1 0.000128642 0.000011751 -0.000122367 7 6 -0.000054991 -0.000184804 0.000166775 8 1 0.000064844 0.000178185 -0.000062126 9 1 -0.000008148 0.000040594 -0.000012667 10 1 -0.000014087 0.000026935 0.000010108 11 1 0.000133770 -0.000321605 -0.000144761 12 1 0.000303605 0.000148852 -0.000175810 13 1 0.001255316 0.001919614 -0.001066498 14 8 0.000014978 -0.001515996 -0.001419019 15 6 -0.001670756 0.001693030 0.001407632 16 1 -0.000426249 0.000165760 -0.000025915 17 6 0.000627132 -0.000446677 0.001278405 18 1 0.001236610 0.001067960 -0.000661228 19 1 0.000014950 -0.000186675 0.000091655 20 1 -0.000331466 0.000094078 -0.000242685 21 1 -0.000294640 -0.001267094 -0.000092415 22 17 -0.000210002 -0.000209927 0.000357715 ------------------------------------------------------------------- Cartesian Forces: Max 0.001919614 RMS 0.000692089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003955158 RMS 0.000641681 Search for a saddle point. Step number 54 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03797 0.00021 0.00185 0.00301 0.00385 Eigenvalues --- 0.00502 0.00644 0.01367 0.02772 0.03038 Eigenvalues --- 0.03246 0.03717 0.03877 0.04269 0.04386 Eigenvalues --- 0.04458 0.04480 0.04487 0.05008 0.05065 Eigenvalues --- 0.05548 0.06321 0.07406 0.07784 0.08560 Eigenvalues --- 0.08719 0.10108 0.10191 0.11068 0.11180 Eigenvalues --- 0.11609 0.11979 0.11988 0.12447 0.12661 Eigenvalues --- 0.14240 0.15708 0.15821 0.18204 0.18983 Eigenvalues --- 0.21158 0.23449 0.25345 0.26508 0.27106 Eigenvalues --- 0.27784 0.29906 0.31441 0.31887 0.31939 Eigenvalues --- 0.32258 0.32615 0.32669 0.32897 0.32908 Eigenvalues --- 0.33267 0.33670 0.34163 0.36892 0.39683 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68541 0.52152 0.38012 -0.13020 0.11249 D22 A9 D26 D8 D2 1 -0.10720 -0.07087 0.07001 0.06843 0.06772 RFO step: Lambda0=5.447118525D-05 Lambda=-1.16933221D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15632170 RMS(Int)= 0.04047482 Iteration 2 RMS(Cart)= 0.11712067 RMS(Int)= 0.00743810 Iteration 3 RMS(Cart)= 0.01600929 RMS(Int)= 0.00011250 Iteration 4 RMS(Cart)= 0.00020021 RMS(Int)= 0.00006388 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84315 -0.00017 0.00000 0.00264 0.00264 2.84580 R2 2.88533 0.00003 0.00000 -0.00025 -0.00025 2.88508 R3 2.07579 0.00000 0.00000 0.00060 0.00060 2.07640 R4 2.06589 -0.00006 0.00000 0.00004 0.00004 2.06592 R5 2.70205 -0.00016 0.00000 0.01003 0.01003 2.71208 R6 2.05102 -0.00010 0.00000 0.00068 0.00068 2.05171 R7 4.28866 0.00045 0.00000 -0.08540 -0.08540 4.20327 R8 2.06184 -0.00098 0.00000 -0.00246 -0.00246 2.05938 R9 2.06228 0.00024 0.00000 0.00166 0.00166 2.06394 R10 2.36345 0.00164 0.00000 0.01668 0.01668 2.38013 R11 2.06053 -0.00017 0.00000 -0.00034 -0.00034 2.06019 R12 2.06605 0.00004 0.00000 0.00033 0.00033 2.06639 R13 2.06405 -0.00002 0.00000 0.00004 0.00004 2.06409 R14 2.70612 -0.00090 0.00000 -0.02134 -0.02134 2.68478 R15 2.62617 0.00022 0.00000 -0.00315 -0.00315 2.62301 R16 2.09264 -0.00026 0.00000 0.00041 0.00041 2.09305 R17 2.90112 0.00065 0.00000 -0.00005 -0.00005 2.90108 R18 2.09543 0.00098 0.00000 0.00459 0.00459 2.10002 R19 2.07179 -0.00158 0.00000 -0.00456 -0.00456 2.06723 R20 2.07266 0.00005 0.00000 -0.00029 -0.00029 2.07237 R21 2.06697 0.00024 0.00000 0.00152 0.00152 2.06849 A1 2.03089 -0.00040 0.00000 -0.00072 -0.00073 2.03016 A2 1.82537 0.00017 0.00000 0.00290 0.00290 1.82827 A3 1.90966 0.00009 0.00000 -0.00142 -0.00142 1.90823 A4 1.89993 0.00013 0.00000 0.00206 0.00206 1.90199 A5 1.93596 0.00026 0.00000 0.00280 0.00280 1.93876 A6 1.85049 -0.00026 0.00000 -0.00620 -0.00620 1.84429 A7 2.07777 0.00033 0.00000 -0.00575 -0.00597 2.07181 A8 1.99973 -0.00010 0.00000 -0.00659 -0.00687 1.99286 A9 1.78947 0.00004 0.00000 0.01124 0.01129 1.80076 A10 2.02267 -0.00019 0.00000 -0.01023 -0.01047 2.01220 A11 1.90285 -0.00019 0.00000 0.00444 0.00450 1.90735 A12 1.57646 0.00005 0.00000 0.02090 0.02097 1.59743 A13 1.99818 -0.00048 0.00000 -0.00801 -0.00799 1.99019 A14 1.99140 0.00062 0.00000 -0.00068 -0.00090 1.99050 A15 1.83646 -0.00034 0.00000 0.00059 0.00057 1.83704 A16 1.94884 -0.00020 0.00000 -0.01203 -0.01210 1.93674 A17 1.82207 0.00052 0.00000 0.01089 0.01092 1.83300 A18 1.84749 -0.00011 0.00000 0.01372 0.01374 1.86122 A19 1.94106 0.00009 0.00000 0.00118 0.00118 1.94224 A20 1.93788 -0.00003 0.00000 -0.00064 -0.00064 1.93724 A21 1.92614 0.00004 0.00000 0.00130 0.00129 1.92743 A22 1.88686 -0.00006 0.00000 -0.00075 -0.00075 1.88611 A23 1.89007 -0.00003 0.00000 -0.00028 -0.00029 1.88979 A24 1.87988 -0.00003 0.00000 -0.00090 -0.00090 1.87897 A25 1.91983 -0.00103 0.00000 -0.08554 -0.08554 1.83429 A26 1.94319 -0.00132 0.00000 0.00275 0.00276 1.94595 A27 1.96731 0.00396 0.00000 0.01695 0.01695 1.98426 A28 1.95430 -0.00186 0.00000 -0.01720 -0.01723 1.93706 A29 1.88965 -0.00157 0.00000 -0.01036 -0.01037 1.87929 A30 1.83078 0.00044 0.00000 0.00164 0.00165 1.83242 A31 1.87169 0.00014 0.00000 0.00524 0.00528 1.87697 A32 1.91837 0.00118 0.00000 0.01224 0.01224 1.93061 A33 1.95189 -0.00024 0.00000 -0.00505 -0.00506 1.94683 A34 1.93024 -0.00045 0.00000 -0.00315 -0.00315 1.92708 A35 1.88901 -0.00042 0.00000 -0.00023 -0.00023 1.88878 A36 1.88615 -0.00041 0.00000 -0.00648 -0.00647 1.87967 A37 1.88640 0.00030 0.00000 0.00248 0.00246 1.88886 A38 3.20703 0.00038 0.00000 0.06061 0.06057 3.26760 A39 3.16656 0.00119 0.00000 -0.01208 -0.01203 3.15452 D1 -3.07286 0.00004 0.00000 0.00736 0.00733 -3.06553 D2 -0.56936 0.00002 0.00000 -0.03101 -0.03098 -0.60034 D3 1.10966 0.00006 0.00000 -0.00369 -0.00369 1.10598 D4 -0.97649 0.00010 0.00000 0.01163 0.01161 -0.96489 D5 1.52701 0.00007 0.00000 -0.02673 -0.02671 1.50030 D6 -3.07715 0.00012 0.00000 0.00059 0.00059 -3.07657 D7 0.99947 -0.00007 0.00000 0.00534 0.00532 1.00479 D8 -2.78022 -0.00010 0.00000 -0.03302 -0.03300 -2.81322 D9 -1.10119 -0.00005 0.00000 -0.00570 -0.00570 -1.10690 D10 -1.15788 0.00005 0.00000 0.04763 0.04763 -1.11025 D11 0.94400 0.00002 0.00000 0.04705 0.04705 0.99105 D12 3.02723 -0.00000 0.00000 0.04635 0.04635 3.07359 D13 3.06944 -0.00001 0.00000 0.04283 0.04283 3.11227 D14 -1.11186 -0.00004 0.00000 0.04225 0.04225 -1.06961 D15 0.97137 -0.00006 0.00000 0.04155 0.04155 1.01292 D16 1.03982 0.00008 0.00000 0.04754 0.04754 1.08736 D17 -3.14148 0.00005 0.00000 0.04695 0.04695 -3.09453 D18 -1.05825 0.00002 0.00000 0.04626 0.04626 -1.01199 D19 -3.06185 0.00017 0.00000 0.05081 0.05084 -3.01101 D20 -0.78605 0.00002 0.00000 0.02467 0.02477 -0.76128 D21 1.23129 -0.00001 0.00000 0.04131 0.04132 1.27261 D22 0.72592 0.00016 0.00000 0.08835 0.08828 0.81420 D23 3.00172 0.00001 0.00000 0.06221 0.06220 3.06392 D24 -1.26413 -0.00002 0.00000 0.07885 0.07876 -1.18537 D25 -1.01980 0.00028 0.00000 0.06540 0.06539 -0.95440 D26 1.25600 0.00013 0.00000 0.03926 0.03932 1.29532 D27 -3.00985 0.00010 0.00000 0.05590 0.05588 -2.95397 D28 2.69096 -0.00021 0.00000 -0.14212 -0.14237 2.54859 D29 0.57292 -0.00006 0.00000 -0.13781 -0.13776 0.43516 D30 -1.46968 0.00013 0.00000 -0.12197 -0.12177 -1.59144 D31 2.63447 -0.00106 0.00000 -0.41620 -0.41622 2.21825 D32 -1.52120 -0.00123 0.00000 -0.41546 -0.41537 -1.93657 D33 0.59107 0.00045 0.00000 -0.40896 -0.40903 0.18204 D34 1.04349 0.00011 0.00000 0.00859 0.00861 1.05211 D35 -3.14109 0.00023 0.00000 0.01325 0.01327 -3.12781 D36 -1.03770 0.00015 0.00000 0.01083 0.01087 -1.02683 D37 -3.08221 -0.00004 0.00000 0.01604 0.01604 -3.06617 D38 -0.98360 0.00008 0.00000 0.02071 0.02070 -0.96290 D39 1.11978 -0.00000 0.00000 0.01829 0.01829 1.13807 D40 -1.11524 -0.00021 0.00000 0.01558 0.01556 -1.09969 D41 0.98336 -0.00010 0.00000 0.02024 0.02022 1.00358 D42 3.08675 -0.00018 0.00000 0.01783 0.01781 3.10456 Item Value Threshold Converged? Maximum Force 0.003955 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 1.082136 0.001800 NO RMS Displacement 0.251393 0.001200 NO Predicted change in Energy=-9.332986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327787 -0.130992 -0.140629 2 6 0 0.271863 -0.003511 1.234869 3 6 0 1.658524 -0.326689 1.415002 4 1 0 1.981191 -0.332694 2.455895 5 1 0 1.973088 -1.238739 0.903053 6 1 0 -0.080547 0.856754 1.795701 7 6 0 -1.777252 0.323983 -0.292009 8 1 0 -2.449265 -0.289220 0.308763 9 1 0 -1.896055 1.364666 0.021953 10 1 0 -2.091599 0.254872 -1.335783 11 1 0 0.310855 0.490940 -0.783013 12 1 0 -0.197861 -1.155777 -0.498552 13 1 0 2.291970 0.622705 0.882312 14 8 0 3.151954 1.627594 0.363585 15 6 0 4.243811 1.646599 1.220404 16 1 0 5.196841 1.542586 0.665713 17 6 0 4.337067 2.920160 2.072540 18 1 0 3.448106 3.029285 2.700651 19 1 0 5.218213 2.904399 2.725209 20 1 0 4.401942 3.804784 1.431151 21 1 0 4.219568 0.779684 1.915260 22 17 0 -0.969343 -1.384844 2.459087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505930 0.000000 3 C 2.530556 1.435173 0.000000 4 H 3.480517 2.126281 1.089775 0.000000 5 H 2.758695 2.128393 1.092189 1.797860 0.000000 6 H 2.187726 1.085717 2.137718 2.470103 3.066811 7 C 1.526719 2.576331 3.891249 4.701925 4.235012 8 H 2.174319 2.888571 4.254304 4.923516 4.562015 9 H 2.173222 2.836008 4.175680 4.882433 4.745980 10 H 2.165252 3.501566 4.687051 5.595504 4.874929 11 H 1.098781 2.077944 2.704810 3.736164 2.932171 12 H 1.093240 2.133801 2.791996 3.762245 2.585421 13 H 2.911631 2.144126 1.259508 1.866958 1.888674 14 O 3.931343 3.422654 2.674889 3.096962 3.145888 15 C 5.090358 4.301098 3.258135 3.250152 3.685386 16 H 5.828598 5.193241 4.071278 4.130596 4.264349 17 C 5.997375 5.076951 4.260162 4.034622 4.924686 18 H 5.684857 4.629783 4.014731 3.676228 4.860357 19 H 6.941523 5.928189 4.982766 4.585805 5.569262 20 H 6.350681 5.621315 4.959402 4.901924 5.622751 21 H 5.072913 4.081753 2.834302 2.557343 3.185164 22 Cl 2.956732 2.224272 3.019187 3.132520 3.331741 6 7 8 9 10 6 H 0.000000 7 C 2.742479 0.000000 8 H 3.022427 1.090205 0.000000 9 H 2.588480 1.093484 1.767383 0.000000 10 H 3.769984 1.092269 1.768755 1.764462 0.000000 11 H 2.633778 2.151546 3.069021 2.506356 2.476503 12 H 3.054119 2.174126 2.543914 3.083411 2.505420 13 H 2.553017 4.245802 4.862086 4.339387 4.926553 14 O 3.618593 5.140650 5.920375 5.066384 5.680411 15 C 4.433385 6.347434 7.026789 6.262087 6.971973 16 H 5.440410 7.144242 7.870569 7.124272 7.667173 17 C 4.883606 7.050967 7.711377 6.743611 7.749075 18 H 4.241489 6.601443 7.177228 6.205357 7.394491 19 H 5.756187 8.043549 8.650355 7.764740 8.771829 20 H 5.377405 7.298472 8.059756 6.899622 7.900877 21 H 4.302468 6.406369 6.942387 6.428660 7.118675 22 Cl 2.500960 3.337865 2.830981 3.789225 4.283592 11 12 13 14 15 11 H 0.000000 12 H 1.746822 0.000000 13 H 2.591426 3.356940 0.000000 14 O 3.267800 4.439786 1.420722 0.000000 15 C 4.562606 5.525991 2.229876 1.388039 0.000000 16 H 5.203616 6.143247 3.054729 2.068832 1.107595 17 C 5.501425 6.617352 3.298085 2.448621 1.535184 18 H 5.331178 6.406460 3.230269 2.741226 2.176258 19 H 6.497274 7.497434 4.143102 3.387761 2.189967 20 H 5.711486 7.034849 3.857308 2.728062 2.174208 21 H 4.758371 5.393161 2.192546 2.065537 1.111285 22 Cl 3.958370 3.065173 4.141574 5.518243 6.156376 16 17 18 19 20 16 H 0.000000 17 C 2.148507 0.000000 18 H 3.067462 1.093930 0.000000 19 H 2.469113 1.096651 1.774676 0.000000 20 H 2.517002 1.094599 1.767153 1.775268 0.000000 21 H 1.760241 2.149460 2.504536 2.483490 3.069014 22 Cl 7.057468 6.844010 6.249540 7.533543 7.539204 21 22 21 H 0.000000 22 Cl 5.648516 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529861 1.260297 0.409200 2 6 0 0.898688 -0.018849 -0.073739 3 6 0 -0.164124 -0.597321 0.697961 4 1 0 -0.477529 -1.582455 0.353147 5 1 0 0.018206 -0.599911 1.774821 6 1 0 0.772898 -0.073764 -1.150745 7 6 0 2.582981 1.882513 -0.504395 8 1 0 3.447611 1.227726 -0.614928 9 1 0 2.173694 2.074727 -1.500008 10 1 0 2.925504 2.836397 -0.097166 11 1 0 0.691568 1.962252 0.518029 12 1 0 1.923171 1.111346 1.418306 13 1 0 -1.159719 0.148972 0.502517 14 8 0 -2.380777 0.860659 0.357700 15 6 0 -3.373175 -0.107871 0.418908 16 1 0 -4.138529 0.142769 1.179289 17 6 0 -4.098122 -0.333355 -0.915408 18 1 0 -3.393689 -0.659508 -1.686175 19 1 0 -4.882705 -1.094082 -0.823938 20 1 0 -4.561448 0.596524 -1.260085 21 1 0 -2.955702 -1.085541 0.742685 22 17 0 2.612131 -1.435483 -0.141912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3222583 0.5359161 0.4700729 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 433.0489142603 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.40D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999348 -0.035135 -0.006270 0.005433 Ang= -4.14 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9388083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1661. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1403 825. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1505 877. Error on total polarization charges = 0.02490 SCF Done: E(RB3LYP) = -772.717810825 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316448 0.000044165 -0.000209058 2 6 0.000054391 0.000117723 -0.000017021 3 6 -0.000205636 0.000804555 -0.000795884 4 1 0.000001633 0.000468254 -0.000076799 5 1 -0.000155956 -0.000004193 0.000052167 6 1 -0.000245326 -0.000307894 0.000262557 7 6 0.000092304 0.000293193 -0.000115188 8 1 0.000061426 -0.000132667 -0.000111033 9 1 -0.000000713 -0.000073670 0.000085651 10 1 0.000044308 0.000070587 -0.000014653 11 1 -0.000141438 0.000068327 0.000043950 12 1 -0.000263936 -0.000143855 0.000222456 13 1 -0.001152056 -0.001940234 0.000247169 14 8 -0.000484715 -0.000216570 0.000692495 15 6 0.001332758 0.000307663 0.000296478 16 1 0.000471463 0.000119583 -0.000096159 17 6 -0.000013874 0.000255666 -0.000473952 18 1 -0.000262861 -0.000174744 0.000191785 19 1 -0.000059332 -0.000032565 -0.000107639 20 1 0.000248594 -0.000013931 0.000068193 21 1 0.000487176 0.000639454 -0.000079809 22 17 -0.000124661 -0.000148847 -0.000065705 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940234 RMS 0.000419466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006069277 RMS 0.000713835 Search for a saddle point. Step number 55 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 11 12 15 27 29 30 31 37 38 39 40 48 49 50 51 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03841 0.00039 0.00144 0.00189 0.00292 Eigenvalues --- 0.00474 0.00616 0.01376 0.02763 0.03034 Eigenvalues --- 0.03244 0.03715 0.03874 0.04280 0.04403 Eigenvalues --- 0.04452 0.04480 0.04488 0.05010 0.05067 Eigenvalues --- 0.05404 0.06264 0.07399 0.07660 0.08300 Eigenvalues --- 0.08697 0.10104 0.10182 0.11048 0.11154 Eigenvalues --- 0.11591 0.11961 0.11987 0.12435 0.12543 Eigenvalues --- 0.14239 0.15705 0.15817 0.18153 0.18971 Eigenvalues --- 0.21158 0.23277 0.25316 0.26515 0.27082 Eigenvalues --- 0.27784 0.29905 0.31441 0.31884 0.31922 Eigenvalues --- 0.32258 0.32614 0.32669 0.32865 0.32906 Eigenvalues --- 0.33258 0.33670 0.34163 0.36890 0.39610 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D22 1 0.68092 -0.52529 -0.37926 0.13022 0.11505 D20 D8 D2 A9 D5 1 -0.10709 -0.07656 -0.07487 0.07249 -0.07016 RFO step: Lambda0=3.102029805D-05 Lambda=-7.29246764D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08437192 RMS(Int)= 0.00233155 Iteration 2 RMS(Cart)= 0.00459455 RMS(Int)= 0.00003543 Iteration 3 RMS(Cart)= 0.00000694 RMS(Int)= 0.00003528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84580 -0.00001 0.00000 -0.00179 -0.00179 2.84401 R2 2.88508 -0.00011 0.00000 -0.00015 -0.00015 2.88493 R3 2.07640 -0.00007 0.00000 -0.00071 -0.00071 2.07568 R4 2.06592 0.00003 0.00000 -0.00003 -0.00003 2.06589 R5 2.71208 0.00015 0.00000 -0.00427 -0.00427 2.70781 R6 2.05171 -0.00003 0.00000 -0.00058 -0.00058 2.05113 R7 4.20327 0.00013 0.00000 0.04292 0.04292 4.24619 R8 2.05938 -0.00008 0.00000 -0.00013 -0.00013 2.05924 R9 2.06394 -0.00006 0.00000 -0.00058 -0.00058 2.06335 R10 2.38013 -0.00079 0.00000 -0.01018 -0.01018 2.36994 R11 2.06019 -0.00002 0.00000 0.00001 0.00001 2.06020 R12 2.06639 -0.00004 0.00000 -0.00018 -0.00018 2.06620 R13 2.06409 -0.00001 0.00000 -0.00008 -0.00008 2.06401 R14 2.68478 0.00152 0.00000 0.01220 0.01220 2.69697 R15 2.62301 0.00160 0.00000 0.00178 0.00178 2.62479 R16 2.09305 0.00045 0.00000 0.00167 0.00167 2.09472 R17 2.90108 -0.00016 0.00000 -0.00047 -0.00047 2.90061 R18 2.10002 -0.00057 0.00000 -0.00122 -0.00122 2.09880 R19 2.06723 0.00030 0.00000 0.00079 0.00079 2.06802 R20 2.07237 -0.00011 0.00000 -0.00017 -0.00017 2.07220 R21 2.06849 -0.00003 0.00000 -0.00022 -0.00022 2.06827 A1 2.03016 0.00008 0.00000 -0.00154 -0.00154 2.02863 A2 1.82827 -0.00003 0.00000 -0.00058 -0.00058 1.82769 A3 1.90823 0.00001 0.00000 0.00096 0.00096 1.90920 A4 1.90199 -0.00013 0.00000 -0.00026 -0.00026 1.90173 A5 1.93876 -0.00007 0.00000 -0.00062 -0.00062 1.93814 A6 1.84429 0.00015 0.00000 0.00243 0.00243 1.84672 A7 2.07181 -0.00018 0.00000 0.00364 0.00359 2.07540 A8 1.99286 0.00000 0.00000 0.00392 0.00385 1.99670 A9 1.80076 0.00001 0.00000 -0.00670 -0.00669 1.79408 A10 2.01220 0.00013 0.00000 0.00477 0.00470 2.01689 A11 1.90735 0.00015 0.00000 -0.00148 -0.00146 1.90589 A12 1.59743 -0.00008 0.00000 -0.01084 -0.01082 1.58661 A13 1.99019 -0.00005 0.00000 0.00233 0.00238 1.99257 A14 1.99050 -0.00002 0.00000 0.00181 0.00166 1.99216 A15 1.83704 0.00032 0.00000 -0.00101 -0.00103 1.83600 A16 1.93674 0.00008 0.00000 0.00533 0.00535 1.94209 A17 1.83300 -0.00010 0.00000 0.00214 0.00215 1.83515 A18 1.86122 -0.00024 0.00000 -0.01230 -0.01229 1.84893 A19 1.94224 -0.00013 0.00000 -0.00075 -0.00075 1.94149 A20 1.93724 0.00002 0.00000 -0.00010 -0.00010 1.93714 A21 1.92743 0.00001 0.00000 -0.00001 -0.00001 1.92743 A22 1.88611 0.00006 0.00000 0.00032 0.00032 1.88643 A23 1.88979 0.00003 0.00000 0.00017 0.00017 1.88995 A24 1.87897 0.00002 0.00000 0.00042 0.00042 1.87939 A25 1.83429 0.00607 0.00000 0.06881 0.06881 1.90310 A26 1.94595 0.00029 0.00000 -0.00011 -0.00012 1.94584 A27 1.98426 -0.00068 0.00000 -0.00241 -0.00241 1.98184 A28 1.93706 0.00067 0.00000 0.00515 0.00515 1.94221 A29 1.87929 -0.00006 0.00000 -0.00162 -0.00162 1.87766 A30 1.83242 -0.00005 0.00000 -0.00026 -0.00027 1.83216 A31 1.87697 -0.00016 0.00000 -0.00075 -0.00075 1.87622 A32 1.93061 -0.00022 0.00000 -0.00105 -0.00105 1.92956 A33 1.94683 -0.00010 0.00000 -0.00148 -0.00149 1.94535 A34 1.92708 0.00016 0.00000 0.00114 0.00114 1.92823 A35 1.88878 0.00011 0.00000 -0.00015 -0.00016 1.88862 A36 1.87967 0.00016 0.00000 0.00300 0.00300 1.88267 A37 1.88886 -0.00008 0.00000 -0.00133 -0.00133 1.88753 A38 3.26760 -0.00248 0.00000 -0.04669 -0.04672 3.22088 A39 3.15452 0.00044 0.00000 0.01647 0.01651 3.17103 D1 -3.06553 0.00013 0.00000 0.01008 0.01007 -3.05545 D2 -0.60034 0.00012 0.00000 0.02941 0.02942 -0.57093 D3 1.10598 0.00004 0.00000 0.01502 0.01502 1.12099 D4 -0.96489 -0.00001 0.00000 0.00842 0.00841 -0.95647 D5 1.50030 -0.00002 0.00000 0.02775 0.02776 1.52805 D6 -3.07657 -0.00010 0.00000 0.01335 0.01335 -3.06321 D7 1.00479 0.00015 0.00000 0.01133 0.01132 1.01611 D8 -2.81322 0.00014 0.00000 0.03066 0.03067 -2.78255 D9 -1.10690 0.00006 0.00000 0.01627 0.01627 -1.09063 D10 -1.11025 -0.00013 0.00000 -0.02532 -0.02532 -1.13557 D11 0.99105 -0.00012 0.00000 -0.02548 -0.02548 0.96557 D12 3.07359 -0.00008 0.00000 -0.02503 -0.02503 3.04856 D13 3.11227 -0.00005 0.00000 -0.02337 -0.02337 3.08890 D14 -1.06961 -0.00004 0.00000 -0.02354 -0.02354 -1.09315 D15 1.01292 -0.00000 0.00000 -0.02308 -0.02308 0.98984 D16 1.08736 -0.00010 0.00000 -0.02581 -0.02581 1.06155 D17 -3.09453 -0.00010 0.00000 -0.02598 -0.02598 -3.12050 D18 -1.01199 -0.00006 0.00000 -0.02552 -0.02552 -1.03752 D19 -3.01101 -0.00025 0.00000 -0.03064 -0.03062 -3.04163 D20 -0.76128 -0.00021 0.00000 -0.01911 -0.01908 -0.78036 D21 1.27261 -0.00030 0.00000 -0.03376 -0.03378 1.23883 D22 0.81420 -0.00019 0.00000 -0.04985 -0.04986 0.76434 D23 3.06392 -0.00015 0.00000 -0.03833 -0.03832 3.02561 D24 -1.18537 -0.00024 0.00000 -0.05298 -0.05302 -1.23839 D25 -0.95440 -0.00023 0.00000 -0.03824 -0.03824 -0.99264 D26 1.29532 -0.00019 0.00000 -0.02672 -0.02669 1.26863 D27 -2.95397 -0.00028 0.00000 -0.04137 -0.04140 -2.99537 D28 2.54859 0.00021 0.00000 0.03108 0.03087 2.57946 D29 0.43516 0.00012 0.00000 0.02467 0.02470 0.45986 D30 -1.59144 -0.00033 0.00000 0.01327 0.01345 -1.57799 D31 2.21825 0.00028 0.00000 0.01615 0.01615 2.23440 D32 -1.93657 -0.00008 0.00000 0.01216 0.01216 -1.92441 D33 0.18204 -0.00026 0.00000 0.01329 0.01329 0.19533 D34 1.05211 0.00020 0.00000 -0.00380 -0.00380 1.04830 D35 -3.12781 0.00012 0.00000 -0.00570 -0.00571 -3.13352 D36 -1.02683 0.00005 0.00000 -0.00759 -0.00759 -1.03443 D37 -3.06617 0.00007 0.00000 -0.00679 -0.00679 -3.07296 D38 -0.96290 -0.00002 0.00000 -0.00869 -0.00869 -0.97159 D39 1.13807 -0.00009 0.00000 -0.01058 -0.01058 1.12749 D40 -1.09969 -0.00009 0.00000 -0.00822 -0.00822 -1.10791 D41 1.00358 -0.00018 0.00000 -0.01013 -0.01013 0.99346 D42 3.10456 -0.00024 0.00000 -0.01201 -0.01201 3.09254 Item Value Threshold Converged? Maximum Force 0.006069 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 0.231983 0.001800 NO RMS Displacement 0.086164 0.001200 NO Predicted change in Energy=-3.615499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.311522 -0.116000 -0.133226 2 6 0 0.243294 -0.050018 1.264202 3 6 0 1.618106 -0.391086 1.480539 4 1 0 1.912733 -0.412345 2.529443 5 1 0 1.941307 -1.294773 0.959873 6 1 0 -0.132860 0.777454 1.857423 7 6 0 -1.747253 0.370847 -0.312906 8 1 0 -2.450610 -0.267380 0.222370 9 1 0 -1.864082 1.392049 0.059909 10 1 0 -2.020499 0.370469 -1.370400 11 1 0 0.357835 0.518742 -0.729509 12 1 0 -0.188561 -1.129153 -0.525066 13 1 0 2.273933 0.550787 0.974985 14 8 0 3.119184 1.564372 0.431819 15 6 0 4.266098 1.662497 1.209141 16 1 0 5.183133 1.597990 0.589782 17 6 0 4.346406 2.961699 2.022561 18 1 0 3.494995 3.040681 2.705542 19 1 0 5.267269 3.007083 2.616192 20 1 0 4.325851 3.831284 1.358264 21 1 0 4.342328 0.815772 1.923818 22 17 0 -1.061802 -1.494429 2.386406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504985 0.000000 3 C 2.530489 1.432912 0.000000 4 H 3.482088 2.125827 1.089705 0.000000 5 H 2.767600 2.127270 1.091880 1.800846 0.000000 6 H 2.189261 1.085409 2.138554 2.460017 3.066250 7 C 1.526640 2.574233 3.888783 4.699770 4.242610 8 H 2.173720 2.896511 4.260604 4.937850 4.570381 9 H 2.173006 2.823281 4.162139 4.859915 4.744464 10 H 2.165146 3.498957 4.684792 5.593916 4.888672 11 H 1.098404 2.076413 2.701922 3.728995 2.941128 12 H 1.093224 2.133662 2.798436 3.776146 2.601694 13 H 2.890902 2.137313 1.254121 1.863982 1.875357 14 O 3.861692 3.401449 2.678967 3.124573 3.137028 15 C 5.091130 4.372492 3.361952 3.403893 3.769912 16 H 5.801012 5.250979 4.178431 4.301075 4.360560 17 C 5.984642 5.145976 4.356441 4.190926 5.003136 18 H 5.702000 4.712052 4.098825 3.802361 4.925187 19 H 6.959587 6.034407 5.114064 4.790921 5.684310 20 H 6.269835 5.633881 5.017494 5.020277 5.667559 21 H 5.172809 4.241081 3.012373 2.788904 3.338936 22 Cl 2.968422 2.246986 3.036424 3.168474 3.330694 6 7 8 9 10 6 H 0.000000 7 C 2.735311 0.000000 8 H 3.022754 1.090213 0.000000 9 H 2.570197 1.093386 1.767516 0.000000 10 H 3.761338 1.092226 1.768831 1.764618 0.000000 11 H 2.645739 2.151006 3.067804 2.514511 2.467631 12 H 3.051968 2.173600 2.533413 3.083185 2.513853 13 H 2.573466 4.226225 4.853569 4.320678 4.896478 14 O 3.636946 5.065701 5.867008 5.000095 5.575817 15 C 4.533696 6.336038 7.057783 6.242834 6.916984 16 H 5.526299 7.095842 7.866932 7.070107 7.565807 17 C 4.986183 7.021368 7.737380 6.699699 7.665777 18 H 4.359224 6.612126 7.242901 6.199763 7.359620 19 H 5.891381 8.045675 8.718838 7.745908 8.715286 20 H 5.427259 7.186796 8.000607 6.778707 7.726514 21 H 4.475845 6.502607 7.086053 6.505827 7.178840 22 Cl 2.510819 3.351923 2.849121 3.793152 4.302388 11 12 13 14 15 11 H 0.000000 12 H 1.748114 0.000000 13 H 2.564714 3.337099 0.000000 14 O 3.172865 4.371714 1.427176 0.000000 15 C 4.510106 5.535772 2.293348 1.388981 0.000000 16 H 5.117500 6.126605 3.115840 2.070258 1.108477 17 C 5.426843 6.617507 3.347395 2.447255 1.534936 18 H 5.291647 6.433733 3.268851 2.736884 2.175593 19 H 6.441126 7.532731 4.205593 3.386321 2.188618 20 H 5.574665 6.966548 3.888306 2.730062 2.174728 21 H 4.796307 5.505336 2.291017 2.069432 1.110639 22 Cl 3.972047 3.061479 4.159585 5.536905 6.303860 16 17 18 19 20 16 H 0.000000 17 C 2.147714 0.000000 18 H 3.067182 1.094349 0.000000 19 H 2.469608 1.096561 1.774843 0.000000 20 H 2.512588 1.094481 1.769331 1.774248 0.000000 21 H 1.760248 2.148202 2.505850 2.477245 3.068132 22 Cl 7.196536 7.016992 6.436883 7.770042 7.645070 21 22 21 H 0.000000 22 Cl 5.895392 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467215 1.249276 0.437792 2 6 0 0.911457 -0.046010 -0.089793 3 6 0 -0.122700 -0.708025 0.648781 4 1 0 -0.399030 -1.684587 0.252013 5 1 0 0.056400 -0.753865 1.724896 6 1 0 0.813842 -0.085139 -1.170096 7 6 0 2.481497 1.961265 -0.453799 8 1 0 3.392045 1.372058 -0.564713 9 1 0 2.069316 2.139945 -1.450630 10 1 0 2.750136 2.930239 -0.027326 11 1 0 0.589733 1.897025 0.567930 12 1 0 1.870652 1.089175 1.441159 13 1 0 -1.142319 0.006766 0.499549 14 8 0 -2.360927 0.742809 0.399210 15 6 0 -3.429487 -0.144192 0.425233 16 1 0 -4.177347 0.143381 1.191214 17 6 0 -4.162882 -0.260495 -0.918134 18 1 0 -3.481084 -0.611131 -1.699034 19 1 0 -5.003497 -0.961965 -0.856870 20 1 0 -4.553948 0.714103 -1.226542 21 1 0 -3.099574 -1.164337 0.715028 22 17 0 2.725382 -1.369709 -0.170044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3623055 0.5234781 0.4616685 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.3848705642 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.49D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999741 -0.021157 -0.000884 -0.008375 Ang= -2.61 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9473187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1501 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1126 874. Error on total polarization charges = 0.02479 SCF Done: E(RB3LYP) = -772.718142173 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010582 -0.000003687 0.000024168 2 6 0.000001954 0.000060161 -0.000039717 3 6 0.000170133 0.000027603 -0.000049496 4 1 -0.000007816 0.000023714 0.000025547 5 1 -0.000018322 -0.000025489 0.000036531 6 1 -0.000013154 -0.000027107 0.000016851 7 6 0.000010773 0.000000869 -0.000013450 8 1 0.000011962 -0.000011645 -0.000034788 9 1 -0.000006025 -0.000010034 0.000013800 10 1 0.000012074 0.000014029 -0.000003934 11 1 -0.000003499 -0.000068713 -0.000040974 12 1 -0.000009540 -0.000022120 0.000030569 13 1 0.000002649 -0.000026453 -0.000021798 14 8 -0.000241226 0.000096833 0.000193764 15 6 0.000070992 0.000042795 -0.000268580 16 1 -0.000034499 -0.000086557 -0.000029920 17 6 0.000048708 0.000028753 0.000074777 18 1 0.000012195 0.000001212 -0.000076240 19 1 0.000008915 0.000015629 0.000010735 20 1 0.000074847 -0.000028431 0.000072092 21 1 -0.000082147 -0.000015626 0.000048489 22 17 -0.000019556 0.000014262 0.000031574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268580 RMS 0.000065812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379915 RMS 0.000090254 Search for a saddle point. Step number 56 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 11 12 15 27 29 30 31 37 38 39 40 48 49 50 51 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03843 0.00001 0.00095 0.00209 0.00357 Eigenvalues --- 0.00489 0.00696 0.01373 0.02772 0.03037 Eigenvalues --- 0.03247 0.03718 0.03874 0.04279 0.04405 Eigenvalues --- 0.04449 0.04482 0.04488 0.05008 0.05071 Eigenvalues --- 0.05422 0.06286 0.07399 0.07736 0.08420 Eigenvalues --- 0.08692 0.10105 0.10173 0.11060 0.11151 Eigenvalues --- 0.11590 0.11960 0.11987 0.12433 0.12539 Eigenvalues --- 0.14237 0.15705 0.15815 0.18150 0.18957 Eigenvalues --- 0.21156 0.23276 0.25320 0.26516 0.27079 Eigenvalues --- 0.27784 0.29904 0.31441 0.31885 0.31920 Eigenvalues --- 0.32258 0.32614 0.32669 0.32861 0.32905 Eigenvalues --- 0.33259 0.33669 0.34163 0.36891 0.39613 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D22 1 0.68009 -0.52635 -0.37868 0.13026 0.11638 D20 D8 D2 A9 D24 1 -0.10752 -0.07559 -0.07407 0.07218 0.07149 RFO step: Lambda0=8.470756704D-09 Lambda=-3.39407155D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13515212 RMS(Int)= 0.04820023 Iteration 2 RMS(Cart)= 0.12306796 RMS(Int)= 0.01489290 Iteration 3 RMS(Cart)= 0.05052564 RMS(Int)= 0.00099514 Iteration 4 RMS(Cart)= 0.00182793 RMS(Int)= 0.00002941 Iteration 5 RMS(Cart)= 0.00000156 RMS(Int)= 0.00002941 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84401 0.00004 0.00000 -0.00105 -0.00105 2.84296 R2 2.88493 -0.00003 0.00000 0.00007 0.00007 2.88500 R3 2.07568 -0.00002 0.00000 -0.00128 -0.00128 2.07440 R4 2.06589 0.00001 0.00000 0.00017 0.00017 2.06606 R5 2.70781 -0.00001 0.00000 0.00284 0.00284 2.71065 R6 2.05113 -0.00001 0.00000 -0.00065 -0.00065 2.05047 R7 4.24619 0.00002 0.00000 0.01163 0.01163 4.25782 R8 2.05924 0.00002 0.00000 -0.00002 -0.00002 2.05923 R9 2.06335 0.00000 0.00000 -0.00053 -0.00053 2.06283 R10 2.36994 -0.00008 0.00000 -0.02355 -0.02355 2.34639 R11 2.06020 -0.00002 0.00000 0.00029 0.00029 2.06049 R12 2.06620 -0.00000 0.00000 0.00002 0.00002 2.06622 R13 2.06401 0.00000 0.00000 -0.00012 -0.00012 2.06389 R14 2.69697 -0.00008 0.00000 0.04326 0.04326 2.74024 R15 2.62479 -0.00000 0.00000 -0.00083 -0.00083 2.62396 R16 2.09472 -0.00001 0.00000 0.00141 0.00141 2.09612 R17 2.90061 0.00008 0.00000 0.00071 0.00071 2.90131 R18 2.09880 0.00004 0.00000 0.00271 0.00271 2.10151 R19 2.06802 -0.00005 0.00000 -0.00116 -0.00116 2.06686 R20 2.07220 0.00002 0.00000 -0.00014 -0.00014 2.07206 R21 2.06827 -0.00007 0.00000 0.00049 0.00049 2.06876 A1 2.02863 0.00012 0.00000 -0.00649 -0.00651 2.02212 A2 1.82769 -0.00002 0.00000 0.00696 0.00697 1.83466 A3 1.90920 -0.00005 0.00000 -0.00093 -0.00096 1.90823 A4 1.90173 -0.00004 0.00000 0.00420 0.00422 1.90595 A5 1.93814 -0.00003 0.00000 -0.00300 -0.00303 1.93511 A6 1.84672 0.00000 0.00000 0.00057 0.00057 1.84728 A7 2.07540 -0.00026 0.00000 0.00340 0.00331 2.07871 A8 1.99670 0.00015 0.00000 0.00641 0.00632 2.00302 A9 1.79408 0.00005 0.00000 -0.01082 -0.01080 1.78328 A10 2.01689 0.00009 0.00000 0.00448 0.00437 2.02127 A11 1.90589 0.00009 0.00000 -0.00157 -0.00156 1.90434 A12 1.58661 -0.00006 0.00000 -0.00967 -0.00963 1.57698 A13 1.99257 0.00014 0.00000 -0.00242 -0.00251 1.99006 A14 1.99216 -0.00014 0.00000 -0.00202 -0.00199 1.99017 A15 1.83600 -0.00008 0.00000 0.00060 0.00058 1.83659 A16 1.94209 0.00000 0.00000 0.00233 0.00237 1.94446 A17 1.83515 -0.00002 0.00000 0.00841 0.00843 1.84358 A18 1.84893 0.00011 0.00000 -0.00643 -0.00642 1.84251 A19 1.94149 -0.00000 0.00000 0.00062 0.00062 1.94211 A20 1.93714 0.00001 0.00000 -0.00062 -0.00062 1.93652 A21 1.92743 -0.00002 0.00000 0.00115 0.00115 1.92858 A22 1.88643 0.00001 0.00000 -0.00119 -0.00119 1.88524 A23 1.88995 0.00000 0.00000 -0.00027 -0.00027 1.88968 A24 1.87939 0.00000 0.00000 0.00027 0.00027 1.87966 A25 1.90310 -0.00035 0.00000 -0.01566 -0.01566 1.88744 A26 1.94584 -0.00012 0.00000 0.00002 0.00003 1.94586 A27 1.98184 0.00038 0.00000 0.01052 0.01052 1.99236 A28 1.94221 -0.00019 0.00000 -0.00320 -0.00321 1.93900 A29 1.87766 -0.00002 0.00000 -0.00616 -0.00617 1.87150 A30 1.83216 0.00004 0.00000 -0.00124 -0.00125 1.83091 A31 1.87622 -0.00011 0.00000 -0.00095 -0.00096 1.87525 A32 1.92956 -0.00004 0.00000 0.00562 0.00562 1.93518 A33 1.94535 0.00002 0.00000 -0.00457 -0.00457 1.94078 A34 1.92823 0.00007 0.00000 -0.00006 -0.00007 1.92815 A35 1.88862 0.00001 0.00000 -0.00078 -0.00077 1.88785 A36 1.88267 -0.00001 0.00000 0.00154 0.00153 1.88420 A37 1.88753 -0.00006 0.00000 -0.00174 -0.00175 1.88578 A38 3.22088 0.00017 0.00000 -0.00454 -0.00455 3.21633 A39 3.17103 -0.00009 0.00000 0.02723 0.02719 3.19822 D1 -3.05545 0.00001 0.00000 0.04885 0.04884 -3.00661 D2 -0.57093 0.00001 0.00000 0.07166 0.07169 -0.49923 D3 1.12099 0.00001 0.00000 0.05727 0.05726 1.17826 D4 -0.95647 0.00003 0.00000 0.05535 0.05533 -0.90114 D5 1.52805 0.00003 0.00000 0.07816 0.07818 1.60623 D6 -3.06321 0.00003 0.00000 0.06376 0.06375 -2.99946 D7 1.01611 -0.00000 0.00000 0.05903 0.05902 1.07513 D8 -2.78255 0.00000 0.00000 0.08184 0.08186 -2.70068 D9 -1.09063 0.00000 0.00000 0.06745 0.06744 -1.02319 D10 -1.13557 -0.00001 0.00000 -0.09640 -0.09641 -1.23198 D11 0.96557 -0.00000 0.00000 -0.09792 -0.09792 0.86765 D12 3.04856 -0.00000 0.00000 -0.09724 -0.09724 2.95131 D13 3.08890 -0.00005 0.00000 -0.10427 -0.10427 2.98463 D14 -1.09315 -0.00003 0.00000 -0.10578 -0.10578 -1.19893 D15 0.98984 -0.00004 0.00000 -0.10510 -0.10510 0.88474 D16 1.06155 -0.00001 0.00000 -0.10575 -0.10574 0.95580 D17 -3.12050 -0.00000 0.00000 -0.10726 -0.10725 3.05543 D18 -1.03752 -0.00000 0.00000 -0.10658 -0.10658 -1.14409 D19 -3.04163 0.00005 0.00000 -0.06990 -0.06990 -3.11153 D20 -0.78036 0.00005 0.00000 -0.07074 -0.07074 -0.85110 D21 1.23883 0.00006 0.00000 -0.07920 -0.07917 1.15966 D22 0.76434 0.00003 0.00000 -0.09365 -0.09368 0.67066 D23 3.02561 0.00003 0.00000 -0.09450 -0.09451 2.93110 D24 -1.23839 0.00004 0.00000 -0.10296 -0.10294 -1.34133 D25 -0.99264 0.00001 0.00000 -0.08323 -0.08324 -1.07588 D26 1.26863 0.00001 0.00000 -0.08407 -0.08408 1.18455 D27 -2.99537 0.00002 0.00000 -0.09253 -0.09251 -3.08788 D28 2.57946 0.00029 0.00000 0.48350 0.48363 3.06309 D29 0.45986 0.00020 0.00000 0.47482 0.47468 0.93454 D30 -1.57799 0.00019 0.00000 0.47214 0.47214 -1.10585 D31 2.23440 -0.00018 0.00000 -0.04008 -0.04008 2.19432 D32 -1.92441 -0.00003 0.00000 -0.04046 -0.04045 -1.96487 D33 0.19533 -0.00003 0.00000 -0.03650 -0.03650 0.15883 D34 1.04830 -0.00007 0.00000 0.00420 0.00422 1.05252 D35 -3.13352 -0.00007 0.00000 0.00398 0.00399 -3.12953 D36 -1.03443 -0.00008 0.00000 -0.00127 -0.00127 -1.03569 D37 -3.07296 0.00001 0.00000 0.00677 0.00677 -3.06619 D38 -0.97159 0.00001 0.00000 0.00655 0.00654 -0.96506 D39 1.12749 0.00000 0.00000 0.00129 0.00128 1.12878 D40 -1.10791 -0.00001 0.00000 0.00197 0.00198 -1.10593 D41 0.99346 -0.00001 0.00000 0.00175 0.00175 0.99520 D42 3.09254 -0.00002 0.00000 -0.00350 -0.00350 3.08904 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.922279 0.001800 NO RMS Displacement 0.291199 0.001200 NO Predicted change in Energy=-3.211707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.277793 -0.129123 -0.122688 2 6 0 0.116377 -0.031565 1.325904 3 6 0 1.496363 -0.186434 1.685358 4 1 0 1.684584 -0.130170 2.757199 5 1 0 1.975696 -1.061229 1.242001 6 1 0 -0.442342 0.699719 1.900727 7 6 0 -1.727159 0.227159 -0.443834 8 1 0 -2.413644 -0.532759 -0.069454 9 1 0 -2.003646 1.184201 0.006875 10 1 0 -1.869264 0.315099 -1.523135 11 1 0 0.389832 0.565726 -0.648482 12 1 0 -0.028780 -1.124857 -0.499300 13 1 0 2.074053 0.795832 1.192264 14 8 0 2.861323 1.876163 0.630308 15 6 0 4.165849 1.743447 1.087087 16 1 0 4.889835 1.717450 0.247122 17 6 0 4.614601 2.860636 2.039812 18 1 0 3.983044 2.888844 2.932335 19 1 0 5.653053 2.715080 2.360306 20 1 0 4.545396 3.835439 1.546434 21 1 0 4.307905 0.776208 1.617157 22 17 0 -1.079999 -1.698323 2.257167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504429 0.000000 3 C 2.533760 1.434417 0.000000 4 H 3.484921 2.125465 1.089696 0.000000 5 H 2.794532 2.127044 1.091601 1.802066 0.000000 6 H 2.192775 1.085064 2.142481 2.438457 3.062967 7 C 1.526674 2.568567 3.885307 4.691939 4.267684 8 H 2.174308 2.932444 4.299704 4.994749 4.611453 9 H 2.172597 2.777125 4.116553 4.784861 4.733145 10 H 2.165957 3.489982 4.676902 5.581162 4.931935 11 H 1.097724 2.080801 2.690160 3.709355 2.955651 12 H 1.093312 2.132540 2.824788 3.811798 2.655956 13 H 2.848828 2.129540 1.241658 1.859620 1.860329 14 O 3.800293 3.414382 2.688969 3.151785 3.128382 15 C 4.971522 4.427858 3.347914 3.529361 3.561878 16 H 5.500088 5.196991 4.148367 4.470774 4.147655 17 C 6.127853 5.395230 4.374207 4.247890 4.793886 18 H 6.049465 5.104951 4.146791 3.798426 4.742336 19 H 7.030625 6.266484 5.113943 4.899155 5.388327 20 H 6.462730 5.883754 5.048898 5.037485 5.538357 21 H 4.987515 4.278578 2.972558 3.000505 2.992677 22 Cl 2.961356 2.253142 3.041449 3.217461 3.282335 6 7 8 9 10 6 H 0.000000 7 C 2.714965 0.000000 8 H 3.047400 1.090365 0.000000 9 H 2.501814 1.093395 1.766883 0.000000 10 H 3.729192 1.092162 1.768729 1.764746 0.000000 11 H 2.684946 2.153639 3.066173 2.557488 2.435436 12 H 3.043064 2.171524 2.494579 3.080270 2.551293 13 H 2.615989 4.177250 4.847320 4.264224 4.811886 14 O 3.729904 4.992711 5.841048 4.953323 5.427034 15 C 4.794455 6.274583 7.057508 6.288266 6.728747 16 H 5.674706 6.817844 7.648820 6.918248 7.126417 17 C 5.501052 7.302165 8.084575 7.123515 7.823992 18 H 5.043860 7.147693 7.850842 6.877833 7.792618 19 H 6.436360 8.277710 9.029052 8.155199 8.799221 20 H 5.902185 7.505052 8.373797 7.231131 7.934918 21 H 4.759318 6.400870 7.052465 6.526496 6.944889 22 Cl 2.506843 3.379601 2.924092 3.771722 4.355168 11 12 13 14 15 11 H 0.000000 12 H 1.748017 0.000000 13 H 2.505573 3.312453 0.000000 14 O 3.075844 4.316808 1.450070 0.000000 15 C 4.319436 5.323411 2.298836 1.388542 0.000000 16 H 4.730602 5.729627 3.109871 2.070478 1.109221 17 C 5.508376 6.625121 3.381736 2.455579 1.535309 18 H 5.579454 6.631791 3.324574 2.753744 2.179517 19 H 6.432264 7.430053 4.225763 3.389754 2.185620 20 H 5.725154 7.050720 3.933470 2.741195 2.175199 21 H 4.530863 5.186547 2.273986 2.067939 1.112072 22 Cl 3.965995 3.005334 4.159672 5.563959 6.382303 16 17 18 19 20 16 H 0.000000 17 C 2.143914 0.000000 18 H 3.066725 1.093735 0.000000 19 H 2.458316 1.096489 1.773792 0.000000 20 H 2.508531 1.094738 1.770029 1.773273 0.000000 21 H 1.761129 2.148846 2.509673 2.474049 3.069251 22 Cl 7.165661 7.297932 6.865301 8.051258 7.922924 21 22 21 H 0.000000 22 Cl 5.963424 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425541 1.215734 0.425669 2 6 0 0.972873 -0.065055 -0.220843 3 6 0 -0.143832 -0.771522 0.337213 4 1 0 -0.382077 -1.702070 -0.177332 5 1 0 -0.082524 -0.917797 1.417230 6 1 0 1.047611 -0.078988 -1.303240 7 6 0 2.495943 2.000408 -0.328826 8 1 0 3.458446 1.489156 -0.295548 9 1 0 2.218349 2.130719 -1.378337 10 1 0 2.620667 2.993866 0.107410 11 1 0 0.519556 1.829855 0.509606 12 1 0 1.743269 1.010779 1.451521 13 1 0 -1.122663 -0.029265 0.156499 14 8 0 -2.328275 0.767694 0.037920 15 6 0 -3.396239 0.006713 0.494440 16 1 0 -3.964349 0.537257 1.285734 17 6 0 -4.399423 -0.387609 -0.598861 18 1 0 -3.913883 -0.983816 -1.376707 19 1 0 -5.227031 -0.975372 -0.184268 20 1 0 -4.821032 0.505174 -1.071764 21 1 0 -3.042502 -0.931071 0.976242 22 17 0 2.814423 -1.353647 -0.063127 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5159521 0.5088911 0.4431218 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.1312165014 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.55D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999899 0.013926 -0.002231 -0.001968 Ang= 1.63 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9558675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1221 361. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1464. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 1361 709. Error on total polarization charges = 0.02475 SCF Done: E(RB3LYP) = -772.717877333 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377385 -0.000494177 0.000080005 2 6 -0.000928055 -0.001908893 0.000646630 3 6 0.000031172 0.000918644 0.000497340 4 1 -0.000359566 -0.001265411 0.000197878 5 1 0.000454896 0.000384540 -0.000393761 6 1 0.000640825 0.001186472 -0.000801087 7 6 -0.000198465 -0.000227459 0.000035890 8 1 -0.000110575 0.000136699 0.000251002 9 1 0.000045091 0.000138104 -0.000321705 10 1 -0.000130265 -0.000317374 0.000008727 11 1 0.000157563 0.000370553 0.000560142 12 1 0.000456728 0.000372913 -0.000340972 13 1 -0.000408291 -0.000480055 -0.000565568 14 8 0.000674078 0.001104922 0.000965069 15 6 0.000051281 -0.001085255 -0.000721881 16 1 -0.000045487 -0.000230066 0.000004719 17 6 -0.000037068 0.000178320 -0.000470839 18 1 -0.000493697 -0.000072071 0.000197694 19 1 0.000037208 0.000016119 0.000107701 20 1 -0.000080455 -0.000044202 0.000201317 21 1 0.000185674 0.000476814 -0.000065223 22 17 0.000434795 0.000840863 -0.000073079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001908893 RMS 0.000541735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001604960 RMS 0.000339093 Search for a saddle point. Step number 57 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 14 15 16 18 20 23 24 26 42 45 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03854 0.00032 0.00105 0.00212 0.00298 Eigenvalues --- 0.00489 0.00679 0.01364 0.02786 0.03037 Eigenvalues --- 0.03249 0.03719 0.03872 0.04281 0.04412 Eigenvalues --- 0.04450 0.04484 0.04488 0.05005 0.05072 Eigenvalues --- 0.05438 0.06297 0.07399 0.07736 0.08427 Eigenvalues --- 0.08681 0.10105 0.10173 0.11073 0.11140 Eigenvalues --- 0.11589 0.11962 0.11987 0.12430 0.12539 Eigenvalues --- 0.14235 0.15704 0.15814 0.18135 0.18945 Eigenvalues --- 0.21150 0.23273 0.25321 0.26516 0.27079 Eigenvalues --- 0.27784 0.29904 0.31442 0.31885 0.31920 Eigenvalues --- 0.32258 0.32614 0.32669 0.32861 0.32905 Eigenvalues --- 0.33259 0.33669 0.34163 0.36889 0.39614 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68336 0.52424 0.38026 -0.13025 0.11124 D22 A9 D26 A18 D8 1 -0.11029 -0.07085 0.06865 -0.06830 0.06730 RFO step: Lambda0=1.832357861D-05 Lambda=-6.47447522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07186599 RMS(Int)= 0.00196334 Iteration 2 RMS(Cart)= 0.00325658 RMS(Int)= 0.00001346 Iteration 3 RMS(Cart)= 0.00001115 RMS(Int)= 0.00001267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84296 -0.00022 0.00000 0.00051 0.00051 2.84347 R2 2.88500 0.00030 0.00000 0.00004 0.00004 2.88504 R3 2.07440 0.00006 0.00000 0.00109 0.00109 2.07549 R4 2.06606 -0.00011 0.00000 -0.00014 -0.00014 2.06592 R5 2.71065 -0.00002 0.00000 -0.00235 -0.00235 2.70830 R6 2.05047 0.00005 0.00000 0.00062 0.00062 2.05109 R7 4.25782 -0.00088 0.00000 -0.00884 -0.00884 4.24898 R8 2.05923 0.00007 0.00000 0.00010 0.00010 2.05933 R9 2.06283 0.00005 0.00000 0.00068 0.00068 2.06351 R10 2.34639 0.00001 0.00000 0.02059 0.02059 2.36698 R11 2.06049 0.00007 0.00000 -0.00021 -0.00021 2.06029 R12 2.06622 -0.00003 0.00000 -0.00004 -0.00004 2.06617 R13 2.06389 -0.00002 0.00000 0.00010 0.00010 2.06399 R14 2.74024 0.00036 0.00000 -0.03942 -0.03942 2.70081 R15 2.62396 -0.00056 0.00000 0.00026 0.00026 2.62422 R16 2.09612 -0.00003 0.00000 -0.00069 -0.00069 2.09543 R17 2.90131 -0.00009 0.00000 -0.00103 -0.00103 2.90028 R18 2.10151 -0.00043 0.00000 -0.00253 -0.00253 2.09898 R19 2.06686 0.00044 0.00000 0.00116 0.00116 2.06802 R20 2.07206 0.00006 0.00000 0.00011 0.00011 2.07217 R21 2.06876 -0.00012 0.00000 -0.00056 -0.00056 2.06819 A1 2.02212 0.00029 0.00000 0.00567 0.00566 2.02777 A2 1.83466 -0.00042 0.00000 -0.00605 -0.00604 1.82861 A3 1.90823 -0.00007 0.00000 0.00059 0.00056 1.90880 A4 1.90595 0.00027 0.00000 -0.00279 -0.00278 1.90317 A5 1.93511 -0.00010 0.00000 0.00224 0.00222 1.93733 A6 1.84728 -0.00001 0.00000 -0.00067 -0.00067 1.84661 A7 2.07871 0.00006 0.00000 -0.00140 -0.00145 2.07726 A8 2.00302 -0.00013 0.00000 -0.00559 -0.00563 1.99739 A9 1.78328 0.00015 0.00000 0.00908 0.00909 1.79237 A10 2.02127 -0.00004 0.00000 -0.00304 -0.00310 2.01817 A11 1.90434 -0.00017 0.00000 -0.00097 -0.00097 1.90336 A12 1.57698 0.00020 0.00000 0.00782 0.00785 1.58483 A13 1.99006 -0.00025 0.00000 0.00043 0.00041 1.99047 A14 1.99017 0.00018 0.00000 0.00089 0.00089 1.99106 A15 1.83659 0.00006 0.00000 0.00499 0.00498 1.84157 A16 1.94446 -0.00014 0.00000 -0.00346 -0.00344 1.94102 A17 1.84358 0.00043 0.00000 -0.00493 -0.00493 1.83865 A18 1.84251 -0.00024 0.00000 0.00234 0.00234 1.84484 A19 1.94211 0.00006 0.00000 -0.00094 -0.00094 1.94117 A20 1.93652 0.00009 0.00000 0.00084 0.00084 1.93735 A21 1.92858 0.00004 0.00000 -0.00095 -0.00095 1.92763 A22 1.88524 -0.00005 0.00000 0.00094 0.00094 1.88618 A23 1.88968 -0.00007 0.00000 0.00036 0.00036 1.89004 A24 1.87966 -0.00006 0.00000 -0.00020 -0.00020 1.87946 A25 1.88744 -0.00009 0.00000 0.01206 0.01206 1.89950 A26 1.94586 0.00044 0.00000 0.00193 0.00194 1.94780 A27 1.99236 -0.00160 0.00000 -0.01107 -0.01107 1.98129 A28 1.93900 0.00070 0.00000 0.00250 0.00248 1.94149 A29 1.87150 0.00075 0.00000 0.00556 0.00556 1.87706 A30 1.83091 -0.00021 0.00000 0.00105 0.00104 1.83195 A31 1.87525 0.00003 0.00000 0.00108 0.00107 1.87632 A32 1.93518 -0.00045 0.00000 -0.00548 -0.00548 1.92970 A33 1.94078 0.00019 0.00000 0.00465 0.00465 1.94543 A34 1.92815 0.00020 0.00000 -0.00018 -0.00019 1.92797 A35 1.88785 0.00013 0.00000 0.00093 0.00094 1.88879 A36 1.88420 -0.00001 0.00000 -0.00158 -0.00159 1.88262 A37 1.88578 -0.00006 0.00000 0.00168 0.00167 1.88746 A38 3.21633 0.00078 0.00000 0.01109 0.01109 3.22742 A39 3.19822 -0.00081 0.00000 -0.02480 -0.02481 3.17341 D1 -3.00661 -0.00024 0.00000 -0.04823 -0.04823 -3.05484 D2 -0.49923 -0.00043 0.00000 -0.06496 -0.06494 -0.56417 D3 1.17826 -0.00016 0.00000 -0.05317 -0.05317 1.12509 D4 -0.90114 -0.00002 0.00000 -0.05273 -0.05274 -0.95388 D5 1.60623 -0.00021 0.00000 -0.06946 -0.06945 1.53679 D6 -2.99946 0.00005 0.00000 -0.05766 -0.05768 -3.05714 D7 1.07513 -0.00027 0.00000 -0.05625 -0.05626 1.01887 D8 -2.70068 -0.00046 0.00000 -0.07298 -0.07296 -2.77365 D9 -1.02319 -0.00019 0.00000 -0.06119 -0.06120 -1.08439 D10 -1.23198 0.00013 0.00000 0.07408 0.07407 -1.15790 D11 0.86765 0.00015 0.00000 0.07521 0.07520 0.94285 D12 2.95131 0.00016 0.00000 0.07488 0.07487 3.02619 D13 2.98463 0.00027 0.00000 0.08023 0.08023 3.06486 D14 -1.19893 0.00030 0.00000 0.08136 0.08136 -1.11758 D15 0.88474 0.00030 0.00000 0.08103 0.08103 0.96577 D16 0.95580 0.00018 0.00000 0.08142 0.08143 1.03723 D17 3.05543 0.00020 0.00000 0.08255 0.08255 3.13798 D18 -1.14409 0.00020 0.00000 0.08222 0.08223 -1.06186 D19 -3.11153 0.00058 0.00000 0.06192 0.06192 -3.04961 D20 -0.85110 0.00030 0.00000 0.05817 0.05817 -0.79293 D21 1.15966 0.00014 0.00000 0.06456 0.06457 1.22423 D22 0.67066 0.00080 0.00000 0.07971 0.07970 0.75036 D23 2.93110 0.00053 0.00000 0.07596 0.07595 3.00705 D24 -1.34133 0.00037 0.00000 0.08234 0.08235 -1.25898 D25 -1.07588 0.00067 0.00000 0.07224 0.07223 -1.00365 D26 1.18455 0.00040 0.00000 0.06849 0.06848 1.25303 D27 -3.08788 0.00024 0.00000 0.07487 0.07488 -3.01300 D28 3.06309 -0.00010 0.00000 0.06310 0.06313 3.12622 D29 0.93454 0.00009 0.00000 0.06916 0.06912 1.00366 D30 -1.10585 0.00029 0.00000 0.07465 0.07467 -1.03118 D31 2.19432 0.00020 0.00000 -0.05686 -0.05686 2.13746 D32 -1.96487 0.00034 0.00000 -0.05622 -0.05621 -2.02108 D33 0.15883 -0.00026 0.00000 -0.06096 -0.06097 0.09786 D34 1.05252 -0.00014 0.00000 -0.00612 -0.00611 1.04641 D35 -3.12953 -0.00015 0.00000 -0.00553 -0.00553 -3.13506 D36 -1.03569 0.00003 0.00000 -0.00050 -0.00049 -1.03618 D37 -3.06619 -0.00011 0.00000 -0.00697 -0.00697 -3.07316 D38 -0.96506 -0.00012 0.00000 -0.00637 -0.00638 -0.97144 D39 1.12878 0.00007 0.00000 -0.00134 -0.00134 1.12743 D40 -1.10593 0.00002 0.00000 -0.00266 -0.00266 -1.10859 D41 0.99520 0.00001 0.00000 -0.00207 -0.00207 0.99313 D42 3.08904 0.00020 0.00000 0.00297 0.00296 3.09200 Item Value Threshold Converged? Maximum Force 0.001605 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.307015 0.001800 NO RMS Displacement 0.070635 0.001200 NO Predicted change in Energy=-3.671893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.296104 -0.135108 -0.138145 2 6 0 0.107453 -0.003518 1.305443 3 6 0 1.487292 -0.162123 1.658808 4 1 0 1.676113 -0.140963 2.731864 5 1 0 1.971570 -1.020842 1.189280 6 1 0 -0.433161 0.760522 1.855038 7 6 0 -1.759116 0.161339 -0.458334 8 1 0 -2.419835 -0.578722 -0.006207 9 1 0 -2.049616 1.147588 -0.086333 10 1 0 -1.922669 0.152633 -1.538198 11 1 0 0.340364 0.582331 -0.673357 12 1 0 -0.006670 -1.122742 -0.506895 13 1 0 2.068885 0.847846 1.199893 14 8 0 2.842446 1.950803 0.722684 15 6 0 4.165570 1.768125 1.102676 16 1 0 4.844861 1.762035 0.226271 17 6 0 4.676444 2.838573 2.076663 18 1 0 4.080267 2.839211 2.994361 19 1 0 5.724563 2.666007 2.348845 20 1 0 4.600600 3.833170 1.626302 21 1 0 4.312443 0.779022 1.586234 22 17 0 -1.096415 -1.618644 2.304268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504700 0.000000 3 C 2.531851 1.433171 0.000000 4 H 3.482331 2.124679 1.089748 0.000000 5 H 2.772892 2.126823 1.091961 1.800291 0.000000 6 H 2.189456 1.085391 2.139607 2.455714 3.065815 7 C 1.526697 2.573356 3.889226 4.697823 4.246198 8 H 2.173576 2.904904 4.267489 4.946256 4.572646 9 H 2.173199 2.813366 4.155788 4.845993 4.743333 10 H 2.165331 3.497438 4.684843 5.592036 4.897068 11 H 1.098300 2.076805 2.703452 3.728661 2.949646 12 H 1.093238 2.133133 2.800889 3.779578 2.607840 13 H 2.889587 2.140835 1.252554 1.865194 1.871249 14 O 3.865559 3.411622 2.679035 3.126119 3.131582 15 C 5.006843 4.432624 3.347883 3.535006 3.549574 16 H 5.491946 5.169606 4.126477 4.465463 4.114314 17 C 6.202773 5.435802 4.398804 4.278891 4.795714 18 H 6.149130 5.168831 4.185121 3.838007 4.754464 19 H 7.090825 6.306106 5.140908 4.941228 5.387244 20 H 6.545091 5.917052 5.065186 5.056543 5.537528 21 H 5.004780 4.286392 2.978674 3.018124 2.979390 22 Cl 2.967618 2.248462 3.035393 3.170693 3.318599 6 7 8 9 10 6 H 0.000000 7 C 2.732923 0.000000 8 H 3.033921 1.090256 0.000000 9 H 2.555713 1.093372 1.767379 0.000000 10 H 3.755292 1.092215 1.768913 1.764642 0.000000 11 H 2.650071 2.152042 3.067871 2.525097 2.460469 12 H 3.050788 2.173082 2.523888 3.083001 2.522146 13 H 2.587870 4.227835 4.861931 4.325074 4.890088 14 O 3.664505 5.076549 5.883993 5.023139 5.572371 15 C 4.767561 6.334068 7.078480 6.358250 6.830131 16 H 5.613682 6.829598 7.636032 6.928858 7.176558 17 C 5.520460 7.416888 8.146989 7.264837 7.989355 18 H 5.098043 7.293181 7.933284 7.065956 7.987305 19 H 6.464695 8.376100 9.077761 8.286950 8.939033 20 H 5.901884 7.633743 8.450821 7.373659 8.131018 21 H 4.753247 6.436273 7.050028 6.588559 7.002218 22 Cl 2.510407 3.352533 2.858526 3.778307 4.310993 11 12 13 14 15 11 H 0.000000 12 H 1.747975 0.000000 13 H 2.562684 3.332307 0.000000 14 O 3.175226 4.367609 1.429209 0.000000 15 C 4.380937 5.324981 2.291824 1.388677 0.000000 16 H 4.742523 5.691820 3.080539 2.071648 1.108855 17 C 5.608461 6.655701 3.395746 2.446414 1.534764 18 H 5.703731 6.682734 3.351315 2.735322 2.175540 19 H 6.516518 7.440222 4.241437 3.385633 2.188512 20 H 5.831466 7.094965 3.937457 2.729640 2.174360 21 H 4.574041 5.162619 2.277619 2.068739 1.110732 22 Cl 3.971760 3.055503 4.162012 5.545898 6.372011 16 17 18 19 20 16 H 0.000000 17 C 2.147383 0.000000 18 H 3.067122 1.094348 0.000000 19 H 2.469081 1.096547 1.774937 0.000000 20 H 2.511842 1.094440 1.769262 1.774156 0.000000 21 H 1.760478 2.148202 2.506214 2.477170 3.067973 22 Cl 7.144636 7.296883 6.866349 8.055183 7.914411 21 22 21 H 0.000000 22 Cl 5.959876 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465474 1.230511 0.421645 2 6 0 0.974799 -0.047842 -0.202192 3 6 0 -0.149225 -0.719193 0.380762 4 1 0 -0.379453 -1.680305 -0.078378 5 1 0 -0.103727 -0.801811 1.468642 6 1 0 1.021592 -0.065310 -1.286434 7 6 0 2.589116 1.952866 -0.317568 8 1 0 3.509170 1.368048 -0.305557 9 1 0 2.317430 2.136273 -1.360646 10 1 0 2.791657 2.920117 0.147551 11 1 0 0.582193 1.882346 0.456106 12 1 0 1.738607 1.043890 1.463634 13 1 0 -1.138167 0.009905 0.137243 14 8 0 -2.338399 0.755911 -0.076204 15 6 0 -3.402860 0.062692 0.484861 16 1 0 -3.936837 0.675414 1.239181 17 6 0 -4.438152 -0.408440 -0.545531 18 1 0 -3.975031 -1.077103 -1.277655 19 1 0 -5.265667 -0.945122 -0.066359 20 1 0 -4.854728 0.446160 -1.087677 21 1 0 -3.051889 -0.833328 1.039561 22 17 0 2.777478 -1.385296 -0.071261 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5326272 0.5051332 0.4401574 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.8946325562 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.47D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999937 0.009980 -0.000190 0.005198 Ang= 1.29 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9526572. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1448 851. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1537 198. Error on total polarization charges = 0.02477 SCF Done: E(RB3LYP) = -772.718174481 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035696 -0.000098099 0.000023782 2 6 -0.000034777 -0.000045681 0.000010655 3 6 0.000135267 -0.000031328 -0.000005541 4 1 0.000016682 -0.000032600 0.000008690 5 1 -0.000048727 -0.000011839 -0.000033948 6 1 0.000047375 0.000073546 -0.000050237 7 6 0.000014692 -0.000034542 0.000012103 8 1 0.000002144 0.000030568 0.000048181 9 1 0.000019076 0.000024479 -0.000042987 10 1 -0.000007804 -0.000055094 0.000000012 11 1 -0.000034892 0.000090041 0.000052624 12 1 0.000067352 0.000051496 -0.000079071 13 1 -0.000163363 -0.000030564 -0.000007470 14 8 0.000090792 -0.000002249 -0.000013643 15 6 -0.000024204 0.000061645 -0.000116325 16 1 0.000046635 -0.000043741 0.000047842 17 6 -0.000098158 -0.000010374 0.000036781 18 1 -0.000049306 -0.000019397 0.000002150 19 1 0.000008433 0.000003841 -0.000006445 20 1 0.000078310 0.000069310 0.000075886 21 1 -0.000020992 -0.000044907 0.000036911 22 17 -0.000008839 0.000055486 0.000000048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163363 RMS 0.000052774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378917 RMS 0.000069417 Search for a saddle point. Step number 58 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 13 14 15 16 17 18 19 20 22 23 24 26 30 42 45 47 48 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03843 0.00043 0.00132 0.00186 0.00309 Eigenvalues --- 0.00454 0.00688 0.01364 0.02768 0.03034 Eigenvalues --- 0.03245 0.03716 0.03876 0.04282 0.04416 Eigenvalues --- 0.04446 0.04478 0.04488 0.05004 0.05076 Eigenvalues --- 0.05444 0.06296 0.07404 0.07684 0.08361 Eigenvalues --- 0.08690 0.10102 0.10177 0.11078 0.11122 Eigenvalues --- 0.11596 0.11957 0.11987 0.12451 0.12536 Eigenvalues --- 0.14236 0.15706 0.15816 0.18117 0.18942 Eigenvalues --- 0.21154 0.23307 0.25321 0.26516 0.27076 Eigenvalues --- 0.27788 0.29906 0.31442 0.31884 0.31920 Eigenvalues --- 0.32258 0.32614 0.32669 0.32860 0.32904 Eigenvalues --- 0.33258 0.33669 0.34163 0.36883 0.39609 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68229 -0.52527 -0.37943 0.13025 -0.11198 D22 A9 D8 D26 D2 1 0.11088 0.07152 -0.06890 -0.06846 -0.06791 RFO step: Lambda0=1.121652687D-07 Lambda=-1.09019408D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11871787 RMS(Int)= 0.00742352 Iteration 2 RMS(Cart)= 0.02270002 RMS(Int)= 0.00015568 Iteration 3 RMS(Cart)= 0.00030946 RMS(Int)= 0.00000545 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84347 -0.00006 0.00000 -0.00029 -0.00029 2.84318 R2 2.88504 -0.00004 0.00000 -0.00019 -0.00019 2.88485 R3 2.07549 0.00001 0.00000 0.00064 0.00064 2.07612 R4 2.06592 -0.00000 0.00000 0.00002 0.00002 2.06594 R5 2.70830 -0.00002 0.00000 -0.00043 -0.00043 2.70787 R6 2.05109 0.00000 0.00000 0.00004 0.00004 2.05114 R7 4.24898 -0.00003 0.00000 -0.00035 -0.00035 4.24863 R8 2.05933 0.00001 0.00000 0.00010 0.00010 2.05942 R9 2.06351 0.00000 0.00000 -0.00018 -0.00018 2.06332 R10 2.36698 -0.00006 0.00000 0.00194 0.00194 2.36892 R11 2.06029 0.00000 0.00000 -0.00015 -0.00015 2.06013 R12 2.06617 0.00000 0.00000 0.00003 0.00003 2.06620 R13 2.06399 -0.00001 0.00000 0.00001 0.00001 2.06400 R14 2.70081 0.00004 0.00000 -0.00351 -0.00351 2.69731 R15 2.62422 -0.00005 0.00000 0.00027 0.00027 2.62449 R16 2.09543 -0.00000 0.00000 -0.00042 -0.00042 2.09502 R17 2.90028 0.00006 0.00000 -0.00006 -0.00006 2.90022 R18 2.09898 0.00005 0.00000 -0.00003 -0.00003 2.09895 R19 2.06802 0.00002 0.00000 -0.00004 -0.00004 2.06798 R20 2.07217 0.00000 0.00000 0.00005 0.00005 2.07223 R21 2.06819 0.00003 0.00000 0.00003 0.00003 2.06822 A1 2.02777 -0.00008 0.00000 0.00180 0.00180 2.02957 A2 1.82861 0.00002 0.00000 -0.00247 -0.00247 1.82615 A3 1.90880 0.00004 0.00000 0.00077 0.00076 1.90956 A4 1.90317 0.00003 0.00000 -0.00188 -0.00188 1.90129 A5 1.93733 0.00002 0.00000 0.00145 0.00145 1.93878 A6 1.84661 -0.00001 0.00000 -0.00012 -0.00012 1.84650 A7 2.07726 0.00009 0.00000 -0.00132 -0.00133 2.07593 A8 1.99739 -0.00004 0.00000 -0.00083 -0.00083 1.99655 A9 1.79237 -0.00003 0.00000 0.00382 0.00382 1.79619 A10 2.01817 -0.00003 0.00000 -0.00078 -0.00079 2.01738 A11 1.90336 -0.00003 0.00000 0.00015 0.00015 1.90351 A12 1.58483 0.00001 0.00000 0.00060 0.00060 1.58543 A13 1.99047 -0.00004 0.00000 0.00066 0.00064 1.99110 A14 1.99106 -0.00003 0.00000 0.00091 0.00091 1.99197 A15 1.84157 0.00005 0.00000 -0.00395 -0.00395 1.83762 A16 1.94102 0.00003 0.00000 0.00050 0.00051 1.94153 A17 1.83865 -0.00005 0.00000 -0.00568 -0.00569 1.83296 A18 1.84484 0.00005 0.00000 0.00725 0.00726 1.85210 A19 1.94117 -0.00002 0.00000 -0.00021 -0.00021 1.94096 A20 1.93735 -0.00001 0.00000 -0.00014 -0.00014 1.93722 A21 1.92763 0.00001 0.00000 -0.00034 -0.00034 1.92728 A22 1.88618 0.00000 0.00000 0.00026 0.00026 1.88644 A23 1.89004 0.00000 0.00000 0.00041 0.00041 1.89045 A24 1.87946 0.00001 0.00000 0.00005 0.00005 1.87951 A25 1.89950 -0.00027 0.00000 -0.00578 -0.00578 1.89372 A26 1.94780 0.00009 0.00000 0.00071 0.00071 1.94851 A27 1.98129 -0.00009 0.00000 -0.00091 -0.00091 1.98038 A28 1.94149 -0.00002 0.00000 -0.00037 -0.00037 1.94112 A29 1.87706 0.00006 0.00000 0.00108 0.00108 1.87814 A30 1.83195 -0.00002 0.00000 0.00017 0.00017 1.83211 A31 1.87632 -0.00003 0.00000 -0.00060 -0.00060 1.87573 A32 1.92970 -0.00008 0.00000 -0.00125 -0.00125 1.92845 A33 1.94543 -0.00003 0.00000 0.00034 0.00034 1.94577 A34 1.92797 0.00018 0.00000 0.00074 0.00074 1.92871 A35 1.88879 0.00004 0.00000 0.00012 0.00012 1.88891 A36 1.88262 -0.00003 0.00000 -0.00003 -0.00003 1.88259 A37 1.88746 -0.00008 0.00000 0.00008 0.00008 1.88754 A38 3.22742 0.00038 0.00000 0.00472 0.00472 3.23214 A39 3.17341 -0.00013 0.00000 -0.00788 -0.00789 3.16553 D1 -3.05484 -0.00005 0.00000 -0.01541 -0.01541 -3.07025 D2 -0.56417 -0.00003 0.00000 -0.02008 -0.02008 -0.58426 D3 1.12509 -0.00005 0.00000 -0.01779 -0.01779 1.10730 D4 -0.95388 -0.00006 0.00000 -0.01850 -0.01850 -0.97238 D5 1.53679 -0.00004 0.00000 -0.02317 -0.02317 1.51361 D6 -3.05714 -0.00005 0.00000 -0.02088 -0.02088 -3.07802 D7 1.01887 -0.00004 0.00000 -0.01952 -0.01952 0.99935 D8 -2.77365 -0.00002 0.00000 -0.02419 -0.02419 -2.79784 D9 -1.08439 -0.00004 0.00000 -0.02190 -0.02190 -1.10629 D10 -1.15790 0.00004 0.00000 0.03004 0.03004 -1.12786 D11 0.94285 0.00003 0.00000 0.03014 0.03013 0.97298 D12 3.02619 0.00004 0.00000 0.02989 0.02988 3.05607 D13 3.06486 0.00005 0.00000 0.03344 0.03344 3.09830 D14 -1.11758 0.00004 0.00000 0.03354 0.03354 -1.08404 D15 0.96577 0.00005 0.00000 0.03329 0.03329 0.99906 D16 1.03723 0.00004 0.00000 0.03387 0.03388 1.07111 D17 3.13798 0.00002 0.00000 0.03397 0.03397 -3.11123 D18 -1.06186 0.00003 0.00000 0.03372 0.03372 -1.02814 D19 -3.04961 0.00003 0.00000 0.01714 0.01714 -3.03247 D20 -0.79293 0.00001 0.00000 0.01934 0.01935 -0.77358 D21 1.22423 0.00008 0.00000 0.02614 0.02614 1.25037 D22 0.75036 0.00001 0.00000 0.02189 0.02188 0.77224 D23 3.00705 -0.00001 0.00000 0.02409 0.02409 3.03113 D24 -1.25898 0.00006 0.00000 0.03088 0.03088 -1.22810 D25 -1.00365 0.00003 0.00000 0.02143 0.02143 -0.98222 D26 1.25303 0.00001 0.00000 0.02364 0.02364 1.27667 D27 -3.01300 0.00008 0.00000 0.03043 0.03043 -2.98256 D28 3.12622 -0.00017 0.00000 -0.23120 -0.23117 2.89505 D29 1.00366 -0.00010 0.00000 -0.22513 -0.22517 0.77849 D30 -1.03118 -0.00006 0.00000 -0.22579 -0.22578 -1.25695 D31 2.13746 0.00004 0.00000 0.02136 0.02136 2.15882 D32 -2.02108 0.00013 0.00000 0.02265 0.02265 -1.99843 D33 0.09786 0.00002 0.00000 0.02094 0.02094 0.11880 D34 1.04641 -0.00006 0.00000 -0.00362 -0.00362 1.04278 D35 -3.13506 -0.00009 0.00000 -0.00409 -0.00409 -3.13915 D36 -1.03618 -0.00008 0.00000 -0.00326 -0.00326 -1.03945 D37 -3.07316 0.00004 0.00000 -0.00253 -0.00253 -3.07570 D38 -0.97144 0.00002 0.00000 -0.00300 -0.00300 -0.97444 D39 1.12743 0.00002 0.00000 -0.00218 -0.00218 1.12526 D40 -1.10859 0.00004 0.00000 -0.00211 -0.00211 -1.11071 D41 0.99313 0.00001 0.00000 -0.00258 -0.00258 0.99055 D42 3.09200 0.00002 0.00000 -0.00176 -0.00176 3.09025 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.449962 0.001800 NO RMS Displacement 0.136959 0.001200 NO Predicted change in Energy=-6.401903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.320582 -0.133828 -0.146463 2 6 0 0.165983 -0.011638 1.271979 3 6 0 1.552001 -0.243664 1.552056 4 1 0 1.797738 -0.240407 2.613785 5 1 0 1.967555 -1.121133 1.052525 6 1 0 -0.298942 0.789385 1.837957 7 6 0 -1.785284 0.219816 -0.391583 8 1 0 -2.450028 -0.472743 0.125100 9 1 0 -2.008375 1.230721 -0.039743 10 1 0 -2.012988 0.182193 -1.459144 11 1 0 0.313611 0.557716 -0.717926 12 1 0 -0.088431 -1.132674 -0.525416 13 1 0 2.155693 0.746391 1.075814 14 8 0 2.954242 1.823033 0.585405 15 6 0 4.219115 1.726699 1.150775 16 1 0 5.010579 1.677447 0.376030 17 6 0 4.559639 2.892600 2.088921 18 1 0 3.842157 2.942790 2.913695 19 1 0 5.564528 2.785285 2.514547 20 1 0 4.517828 3.843800 1.549194 21 1 0 4.328677 0.787212 1.733052 22 17 0 -1.069432 -1.542458 2.360601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504545 0.000000 3 C 2.530534 1.432943 0.000000 4 H 3.481035 2.124947 1.089800 0.000000 5 H 2.765487 2.127158 1.091864 1.800569 0.000000 6 H 2.188770 1.085415 2.138907 2.461391 3.066593 7 C 1.526598 2.574579 3.889733 4.699158 4.238797 8 H 2.173281 2.893349 4.254988 4.928595 4.560216 9 H 2.173023 2.826996 4.169403 4.867435 4.746819 10 H 2.165002 3.499217 4.685918 5.593654 4.883836 11 H 1.098638 2.075013 2.707146 3.733621 2.947636 12 H 1.093249 2.133560 2.792355 3.769397 2.591739 13 H 2.898393 2.138231 1.253578 1.862057 1.877121 14 O 3.884509 3.407607 2.678046 3.116025 3.140042 15 C 5.074765 4.411845 3.340187 3.445717 3.631710 16 H 5.654644 5.208247 4.127404 4.359823 4.189235 17 C 6.162205 5.329747 4.378386 4.209431 4.889076 18 H 6.013198 4.993809 4.153597 3.795042 4.847016 19 H 7.087787 6.205726 5.118720 4.832533 5.507797 20 H 6.488991 5.820636 5.050099 5.021254 5.603671 21 H 5.098677 4.263656 2.967388 2.870077 3.111237 22 Cl 2.971596 2.248279 3.035213 3.159129 3.333447 6 7 8 9 10 6 H 0.000000 7 C 2.739429 0.000000 8 H 3.025561 1.090176 0.000000 9 H 2.577343 1.093385 1.767490 0.000000 10 H 3.765303 1.092223 1.769116 1.764690 0.000000 11 H 2.638452 2.150823 3.067611 2.510874 2.470523 12 H 3.053549 2.174041 2.536892 3.083457 2.510905 13 H 2.570592 4.238140 4.858272 4.338030 4.911438 14 O 3.636003 5.097835 5.889703 5.036786 5.616574 15 C 4.665149 6.379841 7.096973 6.359635 6.930821 16 H 5.578252 6.992687 7.768329 7.045434 7.411756 17 C 5.300218 7.318110 8.019823 7.101539 7.945721 18 H 4.789893 7.071602 7.683341 6.773678 7.811872 19 H 6.230704 8.309451 8.975373 8.141863 8.943436 20 H 5.710877 7.525232 8.319352 7.207235 8.069016 21 H 4.628809 6.497425 7.079819 6.595281 7.125508 22 Cl 2.510837 3.345530 2.836865 3.785999 4.295948 11 12 13 14 15 11 H 0.000000 12 H 1.748176 0.000000 13 H 2.578054 3.336302 0.000000 14 O 3.205094 4.384973 1.427354 0.000000 15 C 4.484587 5.435125 2.285680 1.388822 0.000000 16 H 4.950963 5.891459 3.083332 2.072089 1.108635 17 C 5.599895 6.681478 3.378100 2.445778 1.534731 18 H 5.597132 6.624683 3.323574 2.731883 2.174594 19 H 6.556148 7.519822 4.224595 3.385426 2.188748 20 H 5.797725 7.091328 3.923993 2.730786 2.174875 21 H 4.709640 5.319538 2.270570 2.068596 1.110714 22 Cl 3.975030 3.075611 4.158237 5.537851 6.334018 16 17 18 19 20 16 H 0.000000 17 C 2.148008 0.000000 18 H 3.066928 1.094327 0.000000 19 H 2.471320 1.096575 1.775018 0.000000 20 H 2.512409 1.094456 1.769241 1.774244 0.000000 21 H 1.760403 2.147706 2.505422 2.475956 3.067949 22 Cl 7.160505 7.171470 6.674359 7.922277 7.803052 21 22 21 H 0.000000 22 Cl 5.912762 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496803 1.246528 0.418193 2 6 0 0.948198 -0.035122 -0.147548 3 6 0 -0.147635 -0.674229 0.518799 4 1 0 -0.411731 -1.647975 0.106808 5 1 0 -0.044872 -0.718895 1.604898 6 1 0 0.923221 -0.071963 -1.232049 7 6 0 2.598243 1.926081 -0.391459 8 1 0 3.495014 1.307648 -0.434195 9 1 0 2.269281 2.118210 -1.416331 10 1 0 2.864197 2.885764 0.057124 11 1 0 0.629536 1.918588 0.474669 12 1 0 1.813177 1.081453 1.451562 13 1 0 -1.142224 0.054659 0.293024 14 8 0 -2.347947 0.793462 0.098749 15 6 0 -3.420266 -0.007702 0.469012 16 1 0 -4.043662 0.477431 1.246891 17 6 0 -4.341714 -0.375063 -0.702046 18 1 0 -3.785122 -0.918873 -1.471479 19 1 0 -5.177132 -1.004821 -0.373477 20 1 0 -4.755656 0.527673 -1.161996 21 1 0 -3.072773 -0.956489 0.930246 22 17 0 2.730620 -1.404886 -0.109141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4604300 0.5115185 0.4470389 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.3410369987 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.44D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 -0.004060 0.000660 0.001822 Ang= -0.52 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9494523. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1659. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1188 111. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1659. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1254 365. Error on total polarization charges = 0.02484 SCF Done: E(RB3LYP) = -772.718142727 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082544 0.000130165 -0.000017464 2 6 0.000037020 0.000075707 0.000017536 3 6 0.000011089 0.000104926 0.000070583 4 1 0.000041002 0.000086748 -0.000023224 5 1 -0.000056535 -0.000057853 0.000057120 6 1 -0.000083371 -0.000122249 0.000092192 7 6 0.000005926 0.000061601 -0.000026100 8 1 0.000004520 -0.000023266 -0.000059466 9 1 -0.000010536 -0.000028101 0.000038608 10 1 0.000017548 0.000044747 -0.000004125 11 1 0.000019769 -0.000084124 -0.000078013 12 1 -0.000065170 -0.000029051 0.000065817 13 1 0.000028950 -0.000077304 -0.000108530 14 8 -0.000036816 -0.000079495 0.000180917 15 6 -0.000007133 0.000077325 -0.000080562 16 1 -0.000053701 -0.000003404 -0.000101786 17 6 0.000058519 -0.000014544 0.000064411 18 1 0.000048960 0.000007131 -0.000033398 19 1 0.000000482 0.000015465 -0.000014054 20 1 0.000005136 -0.000011349 0.000020785 21 1 -0.000018237 -0.000039731 0.000001753 22 17 -0.000029967 -0.000033342 -0.000063000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180917 RMS 0.000060161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395440 RMS 0.000097837 Search for a saddle point. Step number 59 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 12 13 14 15 16 18 19 20 23 24 26 30 38 39 40 42 48 49 50 51 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03838 0.00053 0.00124 0.00163 0.00290 Eigenvalues --- 0.00460 0.00645 0.01341 0.02745 0.03033 Eigenvalues --- 0.03245 0.03717 0.03878 0.04262 0.04344 Eigenvalues --- 0.04420 0.04475 0.04488 0.05002 0.05074 Eigenvalues --- 0.05413 0.06273 0.07405 0.07624 0.08253 Eigenvalues --- 0.08694 0.10104 0.10151 0.11020 0.11097 Eigenvalues --- 0.11598 0.11956 0.11987 0.12458 0.12535 Eigenvalues --- 0.14239 0.15706 0.15818 0.18063 0.18915 Eigenvalues --- 0.21152 0.23312 0.25323 0.26516 0.27086 Eigenvalues --- 0.27791 0.29906 0.31442 0.31884 0.31918 Eigenvalues --- 0.32258 0.32614 0.32669 0.32858 0.32903 Eigenvalues --- 0.33259 0.33669 0.34162 0.36882 0.39634 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68291 -0.52481 -0.37984 0.13016 -0.11182 D22 A9 D26 D8 A18 1 0.11064 0.07131 -0.06872 -0.06825 0.06787 RFO step: Lambda0=6.393905592D-09 Lambda=-9.63349477D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08982272 RMS(Int)= 0.00310221 Iteration 2 RMS(Cart)= 0.00523672 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000168 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84318 0.00006 0.00000 0.00017 0.00017 2.84335 R2 2.88485 -0.00001 0.00000 0.00003 0.00003 2.88488 R3 2.07612 -0.00000 0.00000 -0.00033 -0.00033 2.07579 R4 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R5 2.70787 -0.00000 0.00000 0.00020 0.00020 2.70807 R6 2.05114 -0.00001 0.00000 -0.00002 -0.00002 2.05111 R7 4.24863 0.00001 0.00000 0.00011 0.00011 4.24874 R8 2.05942 -0.00001 0.00000 -0.00007 -0.00007 2.05936 R9 2.06332 -0.00000 0.00000 0.00007 0.00007 2.06340 R10 2.36892 -0.00004 0.00000 -0.00087 -0.00087 2.36805 R11 2.06013 -0.00001 0.00000 0.00005 0.00005 2.06018 R12 2.06620 -0.00002 0.00000 -0.00003 -0.00003 2.06617 R13 2.06400 0.00000 0.00000 -0.00001 -0.00001 2.06400 R14 2.69731 -0.00003 0.00000 0.00109 0.00109 2.69840 R15 2.62449 -0.00005 0.00000 -0.00030 -0.00030 2.62419 R16 2.09502 0.00003 0.00000 -0.00003 -0.00003 2.09499 R17 2.90022 0.00006 0.00000 0.00049 0.00049 2.90071 R18 2.09895 0.00003 0.00000 0.00027 0.00027 2.09921 R19 2.06798 -0.00005 0.00000 -0.00006 -0.00006 2.06792 R20 2.07223 -0.00001 0.00000 0.00000 0.00000 2.07223 R21 2.06822 -0.00001 0.00000 0.00007 0.00007 2.06829 A1 2.02957 0.00014 0.00000 -0.00046 -0.00046 2.02911 A2 1.82615 -0.00001 0.00000 0.00106 0.00106 1.82721 A3 1.90956 -0.00006 0.00000 -0.00041 -0.00041 1.90915 A4 1.90129 -0.00005 0.00000 0.00079 0.00079 1.90209 A5 1.93878 -0.00004 0.00000 -0.00080 -0.00080 1.93798 A6 1.84650 0.00001 0.00000 -0.00000 -0.00000 1.84650 A7 2.07593 -0.00034 0.00000 -0.00006 -0.00006 2.07588 A8 1.99655 0.00015 0.00000 0.00056 0.00056 1.99712 A9 1.79619 0.00003 0.00000 -0.00186 -0.00186 1.79433 A10 2.01738 0.00014 0.00000 0.00084 0.00084 2.01823 A11 1.90351 0.00017 0.00000 0.00026 0.00026 1.90377 A12 1.58543 -0.00006 0.00000 -0.00039 -0.00039 1.58504 A13 1.99110 0.00022 0.00000 0.00033 0.00032 1.99143 A14 1.99197 -0.00011 0.00000 -0.00110 -0.00110 1.99087 A15 1.83762 -0.00023 0.00000 0.00078 0.00078 1.83839 A16 1.94153 -0.00004 0.00000 -0.00004 -0.00003 1.94150 A17 1.83296 0.00007 0.00000 0.00348 0.00348 1.83644 A18 1.85210 0.00009 0.00000 -0.00327 -0.00327 1.84883 A19 1.94096 0.00000 0.00000 0.00009 0.00009 1.94106 A20 1.93722 0.00001 0.00000 0.00014 0.00014 1.93736 A21 1.92728 -0.00002 0.00000 0.00003 0.00003 1.92731 A22 1.88644 0.00000 0.00000 -0.00011 -0.00011 1.88633 A23 1.89045 -0.00000 0.00000 -0.00022 -0.00022 1.89024 A24 1.87951 0.00001 0.00000 0.00005 0.00005 1.87956 A25 1.89372 0.00040 0.00000 0.00356 0.00356 1.89728 A26 1.94851 -0.00016 0.00000 -0.00122 -0.00122 1.94729 A27 1.98038 0.00022 0.00000 0.00134 0.00134 1.98171 A28 1.94112 -0.00006 0.00000 -0.00002 -0.00002 1.94110 A29 1.87814 -0.00000 0.00000 0.00005 0.00005 1.87819 A30 1.83211 0.00003 0.00000 -0.00016 -0.00016 1.83195 A31 1.87573 -0.00002 0.00000 -0.00006 -0.00006 1.87566 A32 1.92845 0.00002 0.00000 0.00045 0.00045 1.92890 A33 1.94577 0.00002 0.00000 -0.00023 -0.00023 1.94554 A34 1.92871 0.00001 0.00000 0.00026 0.00026 1.92897 A35 1.88891 -0.00001 0.00000 -0.00002 -0.00002 1.88888 A36 1.88259 -0.00002 0.00000 -0.00011 -0.00011 1.88248 A37 1.88754 -0.00002 0.00000 -0.00037 -0.00037 1.88717 A38 3.23214 -0.00037 0.00000 -0.00362 -0.00362 3.22852 A39 3.16553 -0.00003 0.00000 0.00568 0.00568 3.17120 D1 -3.07025 0.00005 0.00000 0.00502 0.00502 -3.06523 D2 -0.58426 0.00003 0.00000 0.00735 0.00735 -0.57690 D3 1.10730 0.00001 0.00000 0.00617 0.00617 1.11347 D4 -0.97238 0.00006 0.00000 0.00651 0.00651 -0.96587 D5 1.51361 0.00004 0.00000 0.00885 0.00885 1.52246 D6 -3.07802 0.00003 0.00000 0.00766 0.00766 -3.07035 D7 0.99935 0.00005 0.00000 0.00686 0.00686 1.00621 D8 -2.79784 0.00003 0.00000 0.00919 0.00919 -2.78865 D9 -1.10629 0.00001 0.00000 0.00801 0.00801 -1.09828 D10 -1.12786 -0.00003 0.00000 -0.01407 -0.01407 -1.14194 D11 0.97298 -0.00001 0.00000 -0.01405 -0.01405 0.95893 D12 3.05607 -0.00001 0.00000 -0.01388 -0.01388 3.04219 D13 3.09830 -0.00007 0.00000 -0.01572 -0.01572 3.08258 D14 -1.08404 -0.00005 0.00000 -0.01571 -0.01571 -1.09974 D15 0.99906 -0.00005 0.00000 -0.01553 -0.01553 0.98352 D16 1.07111 -0.00003 0.00000 -0.01574 -0.01574 1.05537 D17 -3.11123 -0.00002 0.00000 -0.01572 -0.01572 -3.12695 D18 -1.02814 -0.00002 0.00000 -0.01555 -0.01555 -1.04369 D19 -3.03247 -0.00005 0.00000 -0.01201 -0.01201 -3.04448 D20 -0.77358 -0.00001 0.00000 -0.01280 -0.01280 -0.78638 D21 1.25037 -0.00010 0.00000 -0.01685 -0.01685 1.23352 D22 0.77224 -0.00003 0.00000 -0.01426 -0.01426 0.75799 D23 3.03113 0.00002 0.00000 -0.01505 -0.01505 3.01609 D24 -1.22810 -0.00008 0.00000 -0.01910 -0.01910 -1.24720 D25 -0.98222 -0.00011 0.00000 -0.01430 -0.01430 -0.99653 D26 1.27667 -0.00006 0.00000 -0.01509 -0.01509 1.26158 D27 -2.98256 -0.00016 0.00000 -0.01915 -0.01915 -3.00171 D28 2.89505 0.00032 0.00000 0.14229 0.14229 3.03733 D29 0.77849 0.00017 0.00000 0.13847 0.13846 0.91695 D30 -1.25695 0.00006 0.00000 0.13790 0.13791 -1.11904 D31 2.15882 -0.00007 0.00000 0.03007 0.03007 2.18888 D32 -1.99843 -0.00003 0.00000 0.03019 0.03019 -1.96824 D33 0.11880 0.00004 0.00000 0.03106 0.03106 0.14986 D34 1.04278 0.00004 0.00000 0.00150 0.00150 1.04428 D35 -3.13915 0.00005 0.00000 0.00162 0.00162 -3.13753 D36 -1.03945 0.00004 0.00000 0.00118 0.00118 -1.03826 D37 -3.07570 -0.00003 0.00000 0.00087 0.00087 -3.07482 D38 -0.97444 -0.00001 0.00000 0.00099 0.00100 -0.97345 D39 1.12526 -0.00002 0.00000 0.00056 0.00056 1.12582 D40 -1.11071 -0.00001 0.00000 0.00068 0.00068 -1.11002 D41 0.99055 0.00000 0.00000 0.00080 0.00080 0.99135 D42 3.09025 -0.00001 0.00000 0.00037 0.00037 3.09062 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.263152 0.001800 NO RMS Displacement 0.091382 0.001200 NO Predicted change in Energy=-5.134742D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.303711 -0.136832 -0.138501 2 6 0 0.131529 0.006804 1.294628 3 6 0 1.514334 -0.179539 1.621366 4 1 0 1.726693 -0.152246 2.689892 5 1 0 1.969573 -1.052814 1.149771 6 1 0 -0.378480 0.793217 1.841932 7 6 0 -1.768538 0.175389 -0.434051 8 1 0 -2.430628 -0.540515 0.053448 9 1 0 -2.034266 1.176428 -0.083673 10 1 0 -1.956537 0.139339 -1.509365 11 1 0 0.330769 0.566906 -0.694205 12 1 0 -0.033484 -1.131899 -0.501833 13 1 0 2.105001 0.816752 1.143011 14 8 0 2.887967 1.902378 0.645653 15 6 0 4.192287 1.755134 1.098919 16 1 0 4.918351 1.763927 0.261188 17 6 0 4.620932 2.840214 2.096445 18 1 0 3.973423 2.827688 2.978520 19 1 0 5.655731 2.693954 2.428523 20 1 0 4.546833 3.832109 1.639751 21 1 0 4.337249 0.771223 1.593798 22 17 0 -1.089742 -1.561076 2.345946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504635 0.000000 3 C 2.530661 1.433050 0.000000 4 H 3.481750 2.125230 1.089765 0.000000 5 H 2.768843 2.126542 1.091903 1.800551 0.000000 6 H 2.189223 1.085402 2.139545 2.458595 3.065987 7 C 1.526614 2.574298 3.889469 4.699256 4.241515 8 H 2.173380 2.899093 4.260446 4.938108 4.563567 9 H 2.173126 2.821064 4.163937 4.858276 4.745696 10 H 2.165034 3.498566 4.685095 5.593296 4.889435 11 H 1.098462 2.075781 2.705527 3.730669 2.951172 12 H 1.093248 2.133342 2.794764 3.774261 2.597362 13 H 2.890241 2.138596 1.253119 1.864112 1.874477 14 O 3.867827 3.407685 2.678295 3.122331 3.135402 15 C 5.032370 4.425462 3.344748 3.499778 3.581566 16 H 5.571586 5.202801 4.149032 4.444885 4.173595 17 C 6.173322 5.368972 4.358390 4.205190 4.804328 18 H 6.066142 5.055000 4.114900 3.743142 4.734769 19 H 7.079401 6.246863 5.104863 4.858653 5.409365 20 H 6.514787 5.852091 5.028887 4.993103 5.544801 21 H 5.036262 4.285081 2.978851 2.978124 3.021615 22 Cl 2.969645 2.248337 3.035601 3.167870 3.323939 6 7 8 9 10 6 H 0.000000 7 C 2.737530 0.000000 8 H 3.031308 1.090201 0.000000 9 H 2.568352 1.093368 1.767427 0.000000 10 H 3.761517 1.092219 1.768996 1.764707 0.000000 11 H 2.643150 2.151291 3.067683 2.517470 2.465577 12 H 3.052594 2.173479 2.530686 3.083238 2.515810 13 H 2.580063 4.231167 4.858112 4.332165 4.897967 14 O 3.651164 5.082449 5.882677 5.028648 5.587632 15 C 4.729616 6.354292 7.087032 6.364227 6.871825 16 H 5.612259 6.908060 7.704616 6.985912 7.282735 17 C 5.408244 7.370891 8.082554 7.198108 7.972434 18 H 4.936595 7.186825 7.804660 6.942335 7.907766 19 H 6.353629 8.346093 9.027291 8.231043 8.943134 20 H 5.790894 7.586578 8.385772 7.302992 8.114635 21 H 4.722304 6.461255 7.063816 6.601083 7.045611 22 Cl 2.510502 3.347307 2.845184 3.780093 4.301880 11 12 13 14 15 11 H 0.000000 12 H 1.748034 0.000000 13 H 2.566259 3.328043 0.000000 14 O 3.180875 4.365597 1.427930 0.000000 15 C 4.420237 5.362322 2.288944 1.388662 0.000000 16 H 4.836480 5.786940 3.096722 2.071096 1.108620 17 C 5.600103 6.647730 3.366503 2.446937 1.534990 18 H 5.645261 6.621668 3.302114 2.734352 2.175126 19 H 6.529240 7.455957 4.217121 3.386109 2.188812 20 H 5.821004 7.085693 3.911735 2.732019 2.175322 21 H 4.618288 5.207384 2.277765 2.068552 1.110855 22 Cl 3.973496 3.067527 4.160228 5.541541 6.360200 16 17 18 19 20 16 H 0.000000 17 C 2.148260 0.000000 18 H 3.067307 1.094295 0.000000 19 H 2.471037 1.096575 1.774976 0.000000 20 H 2.513133 1.094493 1.769170 1.774039 0.000000 21 H 1.760394 2.147989 2.505768 2.476299 3.068396 22 Cl 7.176283 7.214250 6.730308 7.975807 7.833015 21 22 21 H 0.000000 22 Cl 5.954626 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477748 1.238622 0.413755 2 6 0 0.960031 -0.042821 -0.181056 3 6 0 -0.156070 -0.693802 0.438762 4 1 0 -0.405166 -1.661132 0.003088 5 1 0 -0.087442 -0.755855 1.526738 6 1 0 0.978632 -0.073815 -1.265856 7 6 0 2.599908 1.934127 -0.352782 8 1 0 3.507360 1.329941 -0.358202 9 1 0 2.309401 2.119347 -1.390449 10 1 0 2.832705 2.898581 0.103920 11 1 0 0.603567 1.902876 0.448280 12 1 0 1.762001 1.066434 1.455264 13 1 0 -1.143150 0.039584 0.197670 14 8 0 -2.340193 0.789254 -0.012254 15 6 0 -3.414341 0.060644 0.481422 16 1 0 -4.004762 0.649318 1.212110 17 6 0 -4.378049 -0.426427 -0.609551 18 1 0 -3.855730 -1.071665 -1.322525 19 1 0 -5.214108 -0.993243 -0.182701 20 1 0 -4.790079 0.422303 -1.164353 21 1 0 -3.069359 -0.832556 1.044608 22 17 0 2.750724 -1.398601 -0.079580 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4968196 0.5096524 0.4439917 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.2564863665 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.45D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999974 0.007129 0.000076 -0.000629 Ang= 0.82 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9451875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1500 3. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1298 662. Error on total polarization charges = 0.02471 SCF Done: E(RB3LYP) = -772.718217192 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001527 0.000018509 -0.000012524 2 6 -0.000011025 -0.000000561 -0.000019969 3 6 -0.000003177 0.000015709 0.000029870 4 1 0.000005799 -0.000004247 -0.000014623 5 1 0.000001210 -0.000009751 0.000019600 6 1 -0.000003500 -0.000004586 -0.000000085 7 6 0.000000957 0.000004555 0.000003648 8 1 0.000008079 -0.000002289 -0.000008791 9 1 0.000000270 0.000001213 0.000002634 10 1 0.000002880 0.000008711 -0.000002188 11 1 0.000005394 0.000001994 0.000003930 12 1 -0.000001966 0.000002981 -0.000000721 13 1 -0.000012796 -0.000060525 -0.000028662 14 8 -0.000141119 0.000089629 -0.000155223 15 6 0.000031653 0.000014982 0.000133866 16 1 -0.000000343 -0.000042834 0.000026965 17 6 0.000127804 -0.000054885 0.000006106 18 1 -0.000040253 -0.000011205 0.000007750 19 1 -0.000009362 -0.000008225 0.000005074 20 1 0.000053725 0.000024118 0.000003869 21 1 0.000000822 0.000000706 -0.000003393 22 17 -0.000016580 0.000016001 0.000002867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155223 RMS 0.000040283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381763 RMS 0.000061086 Search for a saddle point. Step number 60 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 15 16 17 18 19 20 22 23 24 25 26 30 38 39 42 45 48 49 50 51 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03836 0.00059 0.00103 0.00181 0.00310 Eigenvalues --- 0.00440 0.00698 0.01381 0.02756 0.03032 Eigenvalues --- 0.03252 0.03718 0.03877 0.04280 0.04393 Eigenvalues --- 0.04420 0.04476 0.04488 0.05004 0.05081 Eigenvalues --- 0.05458 0.06285 0.07405 0.07672 0.08329 Eigenvalues --- 0.08683 0.10102 0.10155 0.11010 0.11111 Eigenvalues --- 0.11599 0.11956 0.11987 0.12442 0.12540 Eigenvalues --- 0.14239 0.15706 0.15817 0.18054 0.18909 Eigenvalues --- 0.21151 0.23268 0.25309 0.26517 0.27089 Eigenvalues --- 0.27793 0.29907 0.31443 0.31884 0.31918 Eigenvalues --- 0.32258 0.32614 0.32669 0.32860 0.32904 Eigenvalues --- 0.33260 0.33669 0.34162 0.36880 0.39639 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68192 0.52566 0.37958 -0.13025 0.11167 D22 A9 D8 D2 D26 1 -0.11142 -0.07158 0.07027 0.06930 0.06832 RFO step: Lambda0=2.586110637D-08 Lambda=-8.63225202D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02111964 RMS(Int)= 0.00013236 Iteration 2 RMS(Cart)= 0.00025991 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84335 -0.00002 0.00000 -0.00044 -0.00044 2.84291 R2 2.88488 -0.00002 0.00000 -0.00006 -0.00006 2.88482 R3 2.07579 -0.00000 0.00000 0.00017 0.00017 2.07597 R4 2.06594 0.00000 0.00000 0.00002 0.00002 2.06596 R5 2.70807 -0.00000 0.00000 -0.00044 -0.00044 2.70763 R6 2.05111 -0.00001 0.00000 -0.00001 -0.00001 2.05110 R7 4.24874 0.00000 0.00000 0.00341 0.00341 4.25215 R8 2.05936 -0.00001 0.00000 -0.00010 -0.00010 2.05926 R9 2.06340 0.00000 0.00000 -0.00001 -0.00001 2.06339 R10 2.36805 0.00002 0.00000 -0.00047 -0.00047 2.36758 R11 2.06018 0.00000 0.00000 -0.00007 -0.00007 2.06012 R12 2.06617 -0.00000 0.00000 -0.00001 -0.00001 2.06615 R13 2.06400 -0.00000 0.00000 -0.00002 -0.00002 2.06397 R14 2.69840 0.00006 0.00000 0.00177 0.00177 2.70017 R15 2.62419 0.00018 0.00000 0.00067 0.00067 2.62486 R16 2.09499 -0.00002 0.00000 -0.00002 -0.00002 2.09497 R17 2.90071 0.00003 0.00000 -0.00011 -0.00011 2.90060 R18 2.09921 -0.00001 0.00000 -0.00014 -0.00014 2.09907 R19 2.06792 0.00003 0.00000 0.00010 0.00010 2.06802 R20 2.07223 -0.00001 0.00000 -0.00009 -0.00009 2.07214 R21 2.06829 0.00003 0.00000 0.00014 0.00014 2.06843 A1 2.02911 -0.00004 0.00000 0.00031 0.00031 2.02941 A2 1.82721 -0.00000 0.00000 -0.00062 -0.00062 1.82658 A3 1.90915 0.00002 0.00000 0.00027 0.00027 1.90942 A4 1.90209 0.00003 0.00000 -0.00004 -0.00004 1.90205 A5 1.93798 -0.00000 0.00000 0.00005 0.00005 1.93803 A6 1.84650 -0.00001 0.00000 -0.00003 -0.00003 1.84646 A7 2.07588 0.00002 0.00000 0.00059 0.00059 2.07647 A8 1.99712 -0.00001 0.00000 0.00001 0.00000 1.99712 A9 1.79433 0.00000 0.00000 0.00025 0.00025 1.79459 A10 2.01823 0.00000 0.00000 0.00039 0.00039 2.01862 A11 1.90377 -0.00001 0.00000 -0.00114 -0.00114 1.90263 A12 1.58504 -0.00001 0.00000 -0.00071 -0.00071 1.58432 A13 1.99143 -0.00001 0.00000 -0.00019 -0.00019 1.99124 A14 1.99087 -0.00003 0.00000 0.00016 0.00016 1.99103 A15 1.83839 0.00012 0.00000 0.00226 0.00226 1.84065 A16 1.94150 0.00001 0.00000 -0.00020 -0.00021 1.94129 A17 1.83644 -0.00005 0.00000 -0.00093 -0.00093 1.83550 A18 1.84883 -0.00004 0.00000 -0.00112 -0.00112 1.84771 A19 1.94106 -0.00002 0.00000 -0.00035 -0.00035 1.94071 A20 1.93736 0.00001 0.00000 0.00008 0.00008 1.93744 A21 1.92731 0.00001 0.00000 -0.00002 -0.00002 1.92729 A22 1.88633 0.00001 0.00000 -0.00004 -0.00004 1.88629 A23 1.89024 0.00000 0.00000 0.00019 0.00019 1.89042 A24 1.87956 0.00000 0.00000 0.00016 0.00016 1.87972 A25 1.89728 -0.00038 0.00000 -0.00661 -0.00661 1.89067 A26 1.94729 -0.00005 0.00000 0.00019 0.00019 1.94748 A27 1.98171 0.00023 0.00000 0.00116 0.00116 1.98287 A28 1.94110 -0.00009 0.00000 -0.00052 -0.00052 1.94058 A29 1.87819 -0.00006 0.00000 -0.00027 -0.00027 1.87792 A30 1.83195 0.00001 0.00000 -0.00037 -0.00037 1.83159 A31 1.87566 -0.00005 0.00000 -0.00033 -0.00033 1.87534 A32 1.92890 -0.00004 0.00000 0.00013 0.00013 1.92903 A33 1.94554 0.00000 0.00000 -0.00057 -0.00057 1.94496 A34 1.92897 0.00005 0.00000 0.00074 0.00074 1.92971 A35 1.88888 0.00002 0.00000 0.00007 0.00007 1.88895 A36 1.88248 0.00000 0.00000 -0.00002 -0.00002 1.88246 A37 1.88717 -0.00003 0.00000 -0.00036 -0.00036 1.88682 A38 3.22852 0.00027 0.00000 0.00796 0.00796 3.23648 A39 3.17120 0.00004 0.00000 0.00116 0.00116 3.17236 D1 -3.06523 -0.00003 0.00000 -0.00773 -0.00773 -3.07296 D2 -0.57690 -0.00002 0.00000 -0.00612 -0.00612 -0.58303 D3 1.11347 -0.00002 0.00000 -0.00681 -0.00681 1.10666 D4 -0.96587 -0.00002 0.00000 -0.00805 -0.00805 -0.97391 D5 1.52246 -0.00000 0.00000 -0.00644 -0.00644 1.51602 D6 -3.07035 -0.00001 0.00000 -0.00713 -0.00713 -3.07748 D7 1.00621 -0.00002 0.00000 -0.00828 -0.00828 0.99793 D8 -2.78865 0.00000 0.00000 -0.00668 -0.00668 -2.79533 D9 -1.09828 -0.00001 0.00000 -0.00736 -0.00736 -1.10564 D10 -1.14194 -0.00001 0.00000 -0.00322 -0.00322 -1.14515 D11 0.95893 -0.00001 0.00000 -0.00345 -0.00345 0.95548 D12 3.04219 0.00000 0.00000 -0.00321 -0.00321 3.03899 D13 3.08258 -0.00000 0.00000 -0.00258 -0.00258 3.08000 D14 -1.09974 -0.00001 0.00000 -0.00281 -0.00281 -1.10256 D15 0.98352 0.00000 0.00000 -0.00257 -0.00257 0.98095 D16 1.05537 -0.00001 0.00000 -0.00255 -0.00255 1.05282 D17 -3.12695 -0.00002 0.00000 -0.00278 -0.00278 -3.12973 D18 -1.04369 -0.00001 0.00000 -0.00254 -0.00254 -1.04623 D19 -3.04448 0.00002 0.00000 -0.00056 -0.00056 -3.04504 D20 -0.78638 -0.00001 0.00000 -0.00089 -0.00089 -0.78726 D21 1.23352 0.00000 0.00000 -0.00074 -0.00074 1.23278 D22 0.75799 0.00000 0.00000 -0.00205 -0.00205 0.75594 D23 3.01609 -0.00002 0.00000 -0.00237 -0.00237 3.01372 D24 -1.24720 -0.00001 0.00000 -0.00223 -0.00223 -1.24943 D25 -0.99653 0.00002 0.00000 -0.00074 -0.00074 -0.99726 D26 1.26158 -0.00001 0.00000 -0.00106 -0.00106 1.26051 D27 -3.00171 0.00000 0.00000 -0.00092 -0.00092 -3.00263 D28 3.03733 -0.00000 0.00000 0.02260 0.02260 3.05993 D29 0.91695 -0.00004 0.00000 0.02174 0.02174 0.93870 D30 -1.11904 0.00005 0.00000 0.02463 0.02462 -1.09442 D31 2.18888 -0.00007 0.00000 -0.01493 -0.01493 2.17395 D32 -1.96824 -0.00002 0.00000 -0.01429 -0.01429 -1.98253 D33 0.14986 0.00001 0.00000 -0.01427 -0.01427 0.13559 D34 1.04428 -0.00003 0.00000 -0.00092 -0.00092 1.04336 D35 -3.13753 -0.00003 0.00000 -0.00112 -0.00112 -3.13865 D36 -1.03826 -0.00003 0.00000 -0.00145 -0.00145 -1.03972 D37 -3.07482 0.00002 0.00000 -0.00009 -0.00009 -3.07491 D38 -0.97345 0.00002 0.00000 -0.00029 -0.00029 -0.97373 D39 1.12582 0.00001 0.00000 -0.00062 -0.00062 1.12520 D40 -1.11002 -0.00002 0.00000 -0.00079 -0.00079 -1.11081 D41 0.99135 -0.00003 0.00000 -0.00099 -0.00099 0.99036 D42 3.09062 -0.00003 0.00000 -0.00132 -0.00132 3.08929 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.070394 0.001800 NO RMS Displacement 0.021085 0.001200 NO Predicted change in Energy=-4.315902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305164 -0.132997 -0.141174 2 6 0 0.125453 0.014127 1.292754 3 6 0 1.508754 -0.159548 1.623321 4 1 0 1.717694 -0.129955 2.692407 5 1 0 1.973250 -1.028955 1.153626 6 1 0 -0.394025 0.794649 1.839573 7 6 0 -1.774385 0.155722 -0.438625 8 1 0 -2.424941 -0.574272 0.043398 9 1 0 -2.058212 1.149985 -0.083209 10 1 0 -1.959151 0.122429 -1.514577 11 1 0 0.318592 0.582981 -0.693555 12 1 0 -0.017663 -1.122297 -0.507023 13 1 0 2.094085 0.840611 1.147131 14 8 0 2.880702 1.928784 0.658485 15 6 0 4.186002 1.757680 1.101517 16 1 0 4.905877 1.755982 0.258428 17 6 0 4.642306 2.831238 2.099153 18 1 0 4.001377 2.827976 2.986170 19 1 0 5.676584 2.663996 2.422685 20 1 0 4.584084 3.826189 1.646652 21 1 0 4.317188 0.769793 1.592129 22 17 0 -1.083124 -1.567578 2.341893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504403 0.000000 3 C 2.530701 1.432815 0.000000 4 H 3.481544 2.124858 1.089714 0.000000 5 H 2.769552 2.126436 1.091897 1.800376 0.000000 6 H 2.189015 1.085395 2.139585 2.457962 3.065949 7 C 1.526580 2.574317 3.889733 4.698893 4.240694 8 H 2.173073 2.900278 4.259356 4.937215 4.558884 9 H 2.173150 2.819901 4.165377 4.857958 4.746601 10 H 2.164982 3.498344 4.685326 5.592996 4.889659 11 H 1.098554 2.075168 2.708459 3.732359 2.957753 12 H 1.093259 2.133340 2.791989 3.772607 2.594263 13 H 2.892065 2.140045 1.252872 1.863209 1.873478 14 O 3.878162 3.414617 2.678485 3.118948 3.133186 15 C 5.028868 4.423190 3.334022 3.490937 3.558697 16 H 5.557236 5.191949 4.131904 4.432326 4.142167 17 C 6.187343 5.384084 4.357793 4.204042 4.787376 18 H 6.090480 5.080177 4.122600 3.748448 4.727307 19 H 7.083633 6.254087 5.097272 4.853011 5.381736 20 H 6.540353 5.876772 5.034312 4.996086 5.534614 21 H 5.018517 4.269813 2.958369 2.962689 2.986942 22 Cl 2.971341 2.250143 3.035906 3.167681 3.323178 6 7 8 9 10 6 H 0.000000 7 C 2.739309 0.000000 8 H 3.037237 1.090166 0.000000 9 H 2.567659 1.093361 1.767366 0.000000 10 H 3.761891 1.092208 1.769079 1.764795 0.000000 11 H 2.639955 2.151300 3.067460 2.518574 2.464609 12 H 3.053333 2.173495 2.529483 3.083298 2.516720 13 H 2.583076 4.236597 4.862275 4.341776 4.901958 14 O 3.661293 5.100709 5.898599 5.054652 5.604399 15 C 4.738017 6.361173 7.089583 6.384597 6.876111 16 H 5.613656 6.904535 7.695272 6.998748 7.276032 17 C 5.438723 7.400854 8.109847 7.244740 7.998495 18 H 4.976813 7.227005 7.844283 6.996811 7.943840 19 H 6.378618 8.366330 9.043345 8.270356 8.959131 20 H 5.831725 7.632224 8.429763 7.367128 8.156293 21 H 4.717772 6.450450 7.047083 6.602804 7.033003 22 Cl 2.511434 3.343484 2.840811 3.770553 4.300687 11 12 13 14 15 11 H 0.000000 12 H 1.748095 0.000000 13 H 2.570383 3.323961 0.000000 14 O 3.194308 4.366695 1.428867 0.000000 15 C 4.422563 5.343452 2.284560 1.389015 0.000000 16 H 4.829636 5.754272 3.087696 2.071530 1.108612 17 C 5.616794 6.643637 3.370812 2.448101 1.534932 18 H 5.669505 6.630214 3.312016 2.735430 2.175209 19 H 6.538321 7.439332 4.217353 3.386723 2.188316 20 H 5.847169 7.092384 3.919603 2.734617 2.175861 21 H 4.609557 5.174686 2.268309 2.068440 1.110779 22 Cl 3.975381 3.074054 4.161909 5.547101 6.352918 16 17 18 19 20 16 H 0.000000 17 C 2.148002 0.000000 18 H 3.067224 1.094349 0.000000 19 H 2.470321 1.096527 1.775027 0.000000 20 H 2.513260 1.094566 1.769261 1.773831 0.000000 21 H 1.760079 2.147634 2.505834 2.475033 3.068512 22 Cl 7.159260 7.224199 6.751899 7.975362 7.854510 21 22 21 H 0.000000 22 Cl 5.932017 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481030 1.240150 0.410147 2 6 0 0.962460 -0.038644 -0.189017 3 6 0 -0.160715 -0.685724 0.421496 4 1 0 -0.410328 -1.651411 -0.017387 5 1 0 -0.100490 -0.749793 1.509846 6 1 0 0.990442 -0.069848 -1.273603 7 6 0 2.618817 1.926111 -0.341748 8 1 0 3.522675 1.316711 -0.330172 9 1 0 2.345734 2.108160 -1.384687 10 1 0 2.849780 2.891269 0.114372 11 1 0 0.610928 1.910472 0.430412 12 1 0 1.748979 1.068662 1.456097 13 1 0 -1.144422 0.050178 0.175615 14 8 0 -2.345438 0.794567 -0.036768 15 6 0 -3.408324 0.066011 0.481733 16 1 0 -3.985727 0.656977 1.220913 17 6 0 -4.392643 -0.430200 -0.586400 18 1 0 -3.883107 -1.077870 -1.306465 19 1 0 -5.217518 -0.997262 -0.138746 20 1 0 -4.819610 0.413667 -1.137458 21 1 0 -3.049811 -0.822982 1.042972 22 17 0 2.747190 -1.404100 -0.073226 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5051805 0.5086379 0.4428625 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.1530359994 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.43D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001175 -0.000069 0.000834 Ang= 0.17 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9473187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1456 50. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1471 936. Error on total polarization charges = 0.02470 SCF Done: E(RB3LYP) = -772.718213804 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012082 0.000023662 -0.000015736 2 6 -0.000035925 0.000002266 0.000002675 3 6 -0.000007121 0.000022029 -0.000007441 4 1 0.000007912 -0.000008631 0.000018619 5 1 -0.000021237 -0.000007559 0.000002122 6 1 -0.000008128 -0.000003078 0.000002988 7 6 -0.000005991 0.000012414 -0.000010902 8 1 -0.000000801 -0.000002030 -0.000018272 9 1 -0.000000937 0.000009650 -0.000008083 10 1 0.000003961 0.000013034 -0.000007496 11 1 -0.000008532 -0.000006303 -0.000026183 12 1 -0.000006225 0.000001818 0.000003055 13 1 -0.000004977 -0.000003427 -0.000002284 14 8 0.000152649 -0.000111924 0.000060546 15 6 0.000020305 0.000005151 -0.000015967 16 1 0.000004566 -0.000004897 0.000001987 17 6 -0.000072830 0.000097586 -0.000002292 18 1 -0.000057797 -0.000001264 0.000019256 19 1 0.000003350 -0.000018265 0.000020009 20 1 -0.000006615 -0.000025929 -0.000020055 21 1 0.000003688 -0.000004306 0.000011619 22 17 0.000028604 0.000010004 -0.000008165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152649 RMS 0.000032020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318510 RMS 0.000064603 Search for a saddle point. Step number 61 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 13 14 15 16 17 18 19 20 22 23 24 25 26 30 38 39 42 45 47 48 50 51 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03846 0.00007 0.00147 0.00354 0.00411 Eigenvalues --- 0.00498 0.00736 0.01376 0.02758 0.03025 Eigenvalues --- 0.03250 0.03718 0.03876 0.04281 0.04402 Eigenvalues --- 0.04435 0.04480 0.04488 0.05004 0.05089 Eigenvalues --- 0.05456 0.06236 0.07407 0.07677 0.08434 Eigenvalues --- 0.08727 0.10092 0.10143 0.10997 0.11133 Eigenvalues --- 0.11608 0.11945 0.11987 0.12497 0.12547 Eigenvalues --- 0.14239 0.15709 0.15811 0.18029 0.18910 Eigenvalues --- 0.21150 0.23361 0.25312 0.26518 0.27113 Eigenvalues --- 0.27795 0.29909 0.31444 0.31884 0.31921 Eigenvalues --- 0.32258 0.32613 0.32669 0.32856 0.32903 Eigenvalues --- 0.33260 0.33669 0.34162 0.36878 0.39664 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68201 0.52566 0.37981 -0.13027 0.11266 D22 D8 A9 D2 D26 1 -0.11042 0.07268 -0.07186 0.07165 0.06921 RFO step: Lambda0=2.425420677D-09 Lambda=-2.67003906D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10816431 RMS(Int)= 0.00552882 Iteration 2 RMS(Cart)= 0.00967032 RMS(Int)= 0.00003270 Iteration 3 RMS(Cart)= 0.00007001 RMS(Int)= 0.00000661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84291 0.00002 0.00000 -0.00068 -0.00068 2.84223 R2 2.88482 0.00003 0.00000 0.00002 0.00002 2.88484 R3 2.07597 -0.00000 0.00000 0.00027 0.00027 2.07624 R4 2.06596 -0.00001 0.00000 0.00003 0.00003 2.06599 R5 2.70763 0.00005 0.00000 -0.00001 -0.00001 2.70762 R6 2.05110 0.00000 0.00000 0.00006 0.00006 2.05116 R7 4.25215 -0.00002 0.00000 0.00149 0.00149 4.25364 R8 2.05926 0.00002 0.00000 0.00014 0.00014 2.05940 R9 2.06339 0.00000 0.00000 -0.00008 -0.00008 2.06330 R10 2.36758 -0.00002 0.00000 -0.00057 -0.00057 2.36702 R11 2.06012 0.00000 0.00000 -0.00017 -0.00017 2.05994 R12 2.06615 0.00001 0.00000 0.00008 0.00008 2.06623 R13 2.06397 -0.00001 0.00000 0.00000 0.00000 2.06398 R14 2.70017 -0.00001 0.00000 -0.00244 -0.00244 2.69773 R15 2.62486 -0.00012 0.00000 -0.00134 -0.00134 2.62352 R16 2.09497 0.00001 0.00000 0.00153 0.00153 2.09651 R17 2.90060 -0.00001 0.00000 -0.00117 -0.00117 2.89943 R18 2.09907 0.00000 0.00000 0.00025 0.00025 2.09932 R19 2.06802 0.00004 0.00000 0.00015 0.00015 2.06817 R20 2.07214 0.00001 0.00000 0.00010 0.00010 2.07224 R21 2.06843 -0.00001 0.00000 -0.00017 -0.00017 2.06826 A1 2.02941 -0.00007 0.00000 0.00114 0.00114 2.03055 A2 1.82658 0.00003 0.00000 -0.00173 -0.00173 1.82485 A3 1.90942 0.00003 0.00000 0.00082 0.00081 1.91023 A4 1.90205 -0.00000 0.00000 -0.00159 -0.00159 1.90046 A5 1.93803 0.00002 0.00000 0.00127 0.00126 1.93929 A6 1.84646 -0.00001 0.00000 -0.00026 -0.00026 1.84620 A7 2.07647 0.00018 0.00000 0.00116 0.00116 2.07763 A8 1.99712 -0.00009 0.00000 -0.00089 -0.00089 1.99623 A9 1.79459 -0.00000 0.00000 0.00203 0.00203 1.79662 A10 2.01862 -0.00007 0.00000 -0.00093 -0.00093 2.01768 A11 1.90263 -0.00009 0.00000 -0.00191 -0.00191 1.90071 A12 1.58432 0.00003 0.00000 0.00073 0.00073 1.58506 A13 1.99124 -0.00008 0.00000 -0.00145 -0.00147 1.98977 A14 1.99103 0.00008 0.00000 0.00084 0.00083 1.99186 A15 1.84065 0.00001 0.00000 -0.00012 -0.00013 1.84052 A16 1.94129 -0.00001 0.00000 0.00028 0.00030 1.94159 A17 1.83550 0.00002 0.00000 -0.00249 -0.00248 1.83302 A18 1.84771 -0.00003 0.00000 0.00300 0.00301 1.85072 A19 1.94071 0.00000 0.00000 0.00038 0.00038 1.94109 A20 1.93744 -0.00000 0.00000 -0.00029 -0.00029 1.93715 A21 1.92729 0.00001 0.00000 -0.00024 -0.00024 1.92705 A22 1.88629 -0.00000 0.00000 -0.00010 -0.00010 1.88619 A23 1.89042 -0.00000 0.00000 0.00040 0.00040 1.89083 A24 1.87972 -0.00001 0.00000 -0.00015 -0.00015 1.87957 A25 1.89067 0.00029 0.00000 0.00935 0.00935 1.90003 A26 1.94748 0.00010 0.00000 0.00572 0.00572 1.95320 A27 1.98287 -0.00032 0.00000 -0.00695 -0.00695 1.97592 A28 1.94058 0.00009 0.00000 0.00048 0.00047 1.94105 A29 1.87792 0.00008 0.00000 0.00031 0.00032 1.87824 A30 1.83159 -0.00003 0.00000 0.00061 0.00061 1.83219 A31 1.87534 0.00009 0.00000 0.00023 0.00022 1.87556 A32 1.92903 -0.00003 0.00000 -0.00148 -0.00148 1.92756 A33 1.94496 0.00000 0.00000 0.00065 0.00065 1.94562 A34 1.92971 -0.00004 0.00000 0.00011 0.00011 1.92982 A35 1.88895 0.00002 0.00000 0.00049 0.00049 1.88945 A36 1.88246 0.00002 0.00000 0.00015 0.00015 1.88261 A37 1.88682 0.00002 0.00000 0.00010 0.00010 1.88692 A38 3.23648 -0.00013 0.00000 0.00155 0.00155 3.23802 A39 3.17236 0.00002 0.00000 -0.02042 -0.02042 3.15194 D1 -3.07296 0.00001 0.00000 -0.01311 -0.01311 -3.08607 D2 -0.58303 0.00001 0.00000 -0.01448 -0.01448 -0.59751 D3 1.10666 0.00002 0.00000 -0.01292 -0.01292 1.09374 D4 -0.97391 -0.00001 0.00000 -0.01570 -0.01570 -0.98961 D5 1.51602 -0.00001 0.00000 -0.01707 -0.01707 1.49895 D6 -3.07748 -0.00000 0.00000 -0.01550 -0.01550 -3.09299 D7 0.99793 0.00001 0.00000 -0.01650 -0.01650 0.98143 D8 -2.79533 0.00001 0.00000 -0.01787 -0.01787 -2.81320 D9 -1.10564 0.00002 0.00000 -0.01631 -0.01631 -1.12195 D10 -1.14515 -0.00000 0.00000 -0.00553 -0.00554 -1.15069 D11 0.95548 -0.00001 0.00000 -0.00560 -0.00560 0.94988 D12 3.03899 -0.00001 0.00000 -0.00613 -0.00613 3.03285 D13 3.08000 -0.00000 0.00000 -0.00286 -0.00286 3.07713 D14 -1.10256 -0.00001 0.00000 -0.00293 -0.00293 -1.10549 D15 0.98095 -0.00001 0.00000 -0.00346 -0.00346 0.97749 D16 1.05282 -0.00000 0.00000 -0.00232 -0.00232 1.05050 D17 -3.12973 -0.00001 0.00000 -0.00239 -0.00239 -3.13212 D18 -1.04623 -0.00001 0.00000 -0.00292 -0.00292 -1.04914 D19 -3.04504 -0.00003 0.00000 0.00589 0.00589 -3.03915 D20 -0.78726 -0.00005 0.00000 0.00572 0.00572 -0.78155 D21 1.23278 -0.00003 0.00000 0.00972 0.00972 1.24250 D22 0.75594 -0.00003 0.00000 0.00725 0.00725 0.76319 D23 3.01372 -0.00004 0.00000 0.00707 0.00707 3.02079 D24 -1.24943 -0.00002 0.00000 0.01108 0.01108 -1.23835 D25 -0.99726 0.00001 0.00000 0.00784 0.00784 -0.98942 D26 1.26051 -0.00000 0.00000 0.00766 0.00766 1.26818 D27 -3.00263 0.00002 0.00000 0.01167 0.01167 -2.99096 D28 3.05993 -0.00019 0.00000 -0.03507 -0.03505 3.02488 D29 0.93870 -0.00013 0.00000 -0.02727 -0.02731 0.91139 D30 -1.09442 -0.00014 0.00000 -0.02859 -0.02857 -1.12299 D31 2.17395 0.00003 0.00000 -0.20776 -0.20775 1.96620 D32 -1.98253 -0.00001 0.00000 -0.20812 -0.20812 -2.19065 D33 0.13559 -0.00006 0.00000 -0.21246 -0.21246 -0.07687 D34 1.04336 -0.00002 0.00000 -0.00886 -0.00886 1.03451 D35 -3.13865 -0.00001 0.00000 -0.00880 -0.00880 3.13574 D36 -1.03972 -0.00000 0.00000 -0.00816 -0.00816 -1.04788 D37 -3.07491 -0.00004 0.00000 -0.00598 -0.00598 -3.08089 D38 -0.97373 -0.00003 0.00000 -0.00593 -0.00592 -0.97966 D39 1.12520 -0.00003 0.00000 -0.00529 -0.00529 1.11991 D40 -1.11081 0.00001 0.00000 -0.00502 -0.00503 -1.11584 D41 0.99036 0.00002 0.00000 -0.00496 -0.00497 0.98539 D42 3.08929 0.00002 0.00000 -0.00433 -0.00433 3.08496 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.476557 0.001800 NO RMS Displacement 0.113592 0.001200 NO Predicted change in Energy=-1.519738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321073 -0.112525 -0.157770 2 6 0 0.123244 -0.037024 1.277163 3 6 0 1.507423 -0.237751 1.588125 4 1 0 1.722341 -0.265834 2.656140 5 1 0 1.962888 -1.084371 1.070507 6 1 0 -0.383981 0.722396 1.863812 7 6 0 -1.793943 0.184887 -0.427373 8 1 0 -2.437531 -0.574049 0.017685 9 1 0 -2.079350 1.156239 -0.014402 10 1 0 -1.986646 0.211576 -1.502117 11 1 0 0.293673 0.635610 -0.676922 12 1 0 -0.031122 -1.079161 -0.578232 13 1 0 2.096072 0.783800 1.165207 14 8 0 2.877693 1.905427 0.754106 15 6 0 4.178121 1.737731 1.210353 16 1 0 4.892672 1.581890 0.376115 17 6 0 4.685372 2.924044 2.040697 18 1 0 4.045545 3.080160 2.914782 19 1 0 5.711371 2.759393 2.390989 20 1 0 4.672081 3.843034 1.446428 21 1 0 4.268914 0.827032 1.840043 22 17 0 -1.088478 -1.655963 2.265826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504045 0.000000 3 C 2.531251 1.432809 0.000000 4 H 3.480968 2.123922 1.089787 0.000000 5 H 2.769409 2.126953 1.091852 1.800583 0.000000 6 H 2.188114 1.085428 2.138994 2.457840 3.066192 7 C 1.526592 2.574936 3.890999 4.698453 4.238919 8 H 2.173288 2.903834 4.259348 4.935684 4.553301 9 H 2.172983 2.818411 4.168482 4.858698 4.747320 10 H 2.164820 3.498262 4.686151 5.592460 4.888424 11 H 1.098698 2.073628 2.714109 3.736710 2.966163 12 H 1.093273 2.133629 2.787149 3.767931 2.587362 13 H 2.897630 2.139705 1.252571 1.861260 1.875305 14 O 3.890469 3.410820 2.677020 3.109171 3.142589 15 C 5.053509 4.426765 3.343332 3.483595 3.590415 16 H 5.508104 5.116660 4.029884 4.320139 4.021786 17 C 6.254478 5.492169 4.505677 4.397004 4.941718 18 H 6.221026 5.270966 4.382991 4.081648 5.008206 19 H 7.150837 6.347261 5.225002 5.013449 5.528953 20 H 6.568979 5.981256 5.166037 5.200689 5.635633 21 H 5.093330 4.272003 2.970363 2.888842 3.092476 22 Cl 2.974042 2.250931 3.034684 3.159985 3.326611 6 7 8 9 10 6 H 0.000000 7 C 2.743435 0.000000 8 H 3.050577 1.090075 0.000000 9 H 2.567135 1.093402 1.767263 0.000000 10 H 3.762838 1.092210 1.769266 1.764732 0.000000 11 H 2.630984 2.150248 3.066794 2.518179 2.461830 12 H 3.055110 2.174422 2.530031 3.083855 2.518659 13 H 2.577302 4.245848 4.869714 4.354806 4.910259 14 O 3.642736 5.116672 5.911152 5.071899 5.623297 15 C 4.719184 6.384279 7.108701 6.402664 6.905867 16 H 5.549328 6.878083 7.649079 6.995911 7.261579 17 C 5.529637 7.454923 8.189321 7.287663 8.026508 18 H 5.126821 7.324768 7.986031 7.056623 8.007815 19 H 6.448302 8.420273 9.118608 8.309714 8.994838 20 H 5.956204 7.661765 8.491084 7.411795 8.137570 21 H 4.654133 6.504749 7.089459 6.621767 7.119049 22 Cl 2.512871 3.337623 2.836304 3.753631 4.300210 11 12 13 14 15 11 H 0.000000 12 H 1.748048 0.000000 13 H 2.581481 3.321921 0.000000 14 O 3.215188 4.375396 1.427579 0.000000 15 C 4.457064 5.371373 2.290622 1.388307 0.000000 16 H 4.811977 5.677651 3.013400 2.075498 1.109424 17 C 5.648841 6.717869 3.471541 2.441434 1.534312 18 H 5.740446 6.791194 3.483494 2.722572 2.173654 19 H 6.578297 7.518444 4.298360 3.382067 2.188276 20 H 5.828091 7.102632 4.009217 2.730103 2.175322 21 H 4.708960 5.288851 2.275635 2.068258 1.110912 22 Cl 3.977614 3.088587 4.159948 5.540695 6.353602 16 17 18 19 20 16 H 0.000000 17 C 2.148298 0.000000 18 H 3.067127 1.094429 0.000000 19 H 2.473156 1.096581 1.775451 0.000000 20 H 2.511374 1.094475 1.769347 1.773865 0.000000 21 H 1.761240 2.147360 2.506300 2.473508 3.068182 22 Cl 7.058956 7.373228 7.014998 8.108575 8.005900 21 22 21 H 0.000000 22 Cl 5.920153 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482670 1.239694 0.431667 2 6 0 0.975810 -0.038035 -0.178785 3 6 0 -0.127628 -0.713288 0.437169 4 1 0 -0.362542 -1.678641 -0.010651 5 1 0 -0.054346 -0.788636 1.523951 6 1 0 0.987255 -0.051385 -1.264070 7 6 0 2.610271 1.946916 -0.315887 8 1 0 3.522754 1.350599 -0.309236 9 1 0 2.333809 2.132252 -1.357400 10 1 0 2.827255 2.912223 0.146740 11 1 0 0.604943 1.899998 0.458725 12 1 0 1.753283 1.061935 1.475897 13 1 0 -1.128471 0.003739 0.206695 14 8 0 -2.346635 0.715167 -0.012230 15 6 0 -3.403955 -0.047853 0.464500 16 1 0 -3.886414 0.419220 1.347618 17 6 0 -4.495356 -0.292064 -0.585888 18 1 0 -4.079542 -0.809715 -1.455895 19 1 0 -5.312442 -0.901517 -0.181628 20 1 0 -4.917185 0.657402 -0.930052 21 1 0 -3.054979 -1.040914 0.819706 22 17 0 2.781696 -1.380007 -0.111130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5527548 0.4988309 0.4368869 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 429.3553682221 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.43D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999822 -0.018757 -0.001795 -0.001179 Ang= -2.16 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9388083. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1446 966. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1281 366. Error on total polarization charges = 0.02473 SCF Done: E(RB3LYP) = -772.718158304 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100438 0.000139644 -0.000082433 2 6 0.000065399 0.000003321 0.000139262 3 6 -0.000161873 -0.000007934 0.000007786 4 1 0.000138631 0.000058610 -0.000058848 5 1 -0.000046548 -0.000023703 -0.000004709 6 1 -0.000083339 -0.000107979 0.000050439 7 6 0.000000895 0.000079306 -0.000021474 8 1 -0.000016172 -0.000002420 -0.000006290 9 1 -0.000001323 -0.000014766 -0.000011437 10 1 0.000002584 -0.000007199 -0.000008347 11 1 0.000028701 -0.000065395 -0.000084363 12 1 -0.000117570 -0.000049529 0.000032203 13 1 0.000190943 0.000147190 0.000228892 14 8 0.000018818 -0.000203047 -0.000576557 15 6 -0.000046841 0.000168003 0.000554715 16 1 -0.000061193 0.000120129 -0.000003743 17 6 0.000048871 -0.000024798 0.000006835 18 1 0.000075589 -0.000033239 -0.000033465 19 1 -0.000022918 0.000026977 -0.000025909 20 1 -0.000020583 -0.000103366 0.000010821 21 1 -0.000008805 -0.000007163 -0.000103850 22 17 -0.000083706 -0.000092641 -0.000009526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576557 RMS 0.000127031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263722 RMS 0.000070491 Search for a saddle point. Step number 62 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 13 14 15 16 18 19 20 23 24 26 30 39 40 41 42 47 48 50 51 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03850 0.00052 0.00136 0.00172 0.00352 Eigenvalues --- 0.00388 0.00698 0.01376 0.02735 0.03022 Eigenvalues --- 0.03250 0.03718 0.03875 0.04279 0.04395 Eigenvalues --- 0.04435 0.04479 0.04488 0.05002 0.05086 Eigenvalues --- 0.05407 0.06184 0.07387 0.07430 0.08238 Eigenvalues --- 0.08650 0.10075 0.10139 0.10903 0.11135 Eigenvalues --- 0.11599 0.11942 0.11987 0.12429 0.12540 Eigenvalues --- 0.14238 0.15705 0.15811 0.17926 0.18876 Eigenvalues --- 0.21143 0.23219 0.25289 0.26517 0.27098 Eigenvalues --- 0.27796 0.29910 0.31443 0.31883 0.31917 Eigenvalues --- 0.32258 0.32612 0.32669 0.32855 0.32902 Eigenvalues --- 0.33259 0.33668 0.34161 0.36849 0.39639 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68140 -0.52636 -0.37964 0.13032 -0.11278 D22 D8 D2 A9 D26 1 0.11031 -0.07361 -0.07259 0.07186 -0.06950 RFO step: Lambda0=3.744333314D-07 Lambda=-9.34794273D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07116783 RMS(Int)= 0.00203975 Iteration 2 RMS(Cart)= 0.00488455 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00001495 RMS(Int)= 0.00000391 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84223 0.00014 0.00000 0.00092 0.00092 2.84315 R2 2.88484 0.00004 0.00000 0.00009 0.00009 2.88494 R3 2.07624 0.00001 0.00000 -0.00032 -0.00032 2.07592 R4 2.06599 -0.00000 0.00000 -0.00003 -0.00003 2.06596 R5 2.70762 0.00008 0.00000 0.00038 0.00038 2.70799 R6 2.05116 -0.00001 0.00000 -0.00007 -0.00007 2.05109 R7 4.25364 0.00011 0.00000 -0.00367 -0.00367 4.24997 R8 2.05940 -0.00003 0.00000 -0.00008 -0.00008 2.05932 R9 2.06330 0.00000 0.00000 0.00008 0.00008 2.06338 R10 2.36702 0.00016 0.00000 0.00065 0.00065 2.36767 R11 2.05994 0.00001 0.00000 0.00016 0.00016 2.06010 R12 2.06623 -0.00001 0.00000 -0.00006 -0.00006 2.06618 R13 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R14 2.69773 0.00001 0.00000 0.00165 0.00165 2.69938 R15 2.62352 0.00007 0.00000 0.00083 0.00083 2.62435 R16 2.09651 -0.00005 0.00000 -0.00105 -0.00105 2.09546 R17 2.89943 -0.00010 0.00000 0.00063 0.00063 2.90006 R18 2.09932 -0.00006 0.00000 -0.00023 -0.00023 2.09909 R19 2.06817 -0.00008 0.00000 -0.00015 -0.00015 2.06802 R20 2.07224 -0.00003 0.00000 -0.00009 -0.00009 2.07215 R21 2.06826 -0.00009 0.00000 -0.00004 -0.00004 2.06822 A1 2.03055 -0.00001 0.00000 -0.00105 -0.00105 2.02950 A2 1.82485 0.00007 0.00000 0.00163 0.00163 1.82648 A3 1.91023 0.00000 0.00000 -0.00065 -0.00066 1.90957 A4 1.90046 -0.00004 0.00000 0.00126 0.00126 1.90172 A5 1.93929 -0.00002 0.00000 -0.00103 -0.00103 1.93826 A6 1.84620 0.00000 0.00000 0.00016 0.00016 1.84637 A7 2.07763 -0.00001 0.00000 -0.00156 -0.00156 2.07608 A8 1.99623 0.00001 0.00000 0.00053 0.00052 1.99675 A9 1.79662 -0.00007 0.00000 -0.00143 -0.00143 1.79519 A10 2.01768 -0.00001 0.00000 0.00024 0.00023 2.01792 A11 1.90071 0.00011 0.00000 0.00285 0.00285 1.90356 A12 1.58506 -0.00002 0.00000 -0.00002 -0.00002 1.58503 A13 1.98977 0.00008 0.00000 0.00170 0.00169 1.99146 A14 1.99186 -0.00000 0.00000 -0.00034 -0.00035 1.99151 A15 1.84052 0.00003 0.00000 -0.00249 -0.00249 1.83803 A16 1.94159 -0.00003 0.00000 -0.00021 -0.00020 1.94139 A17 1.83302 -0.00008 0.00000 0.00301 0.00301 1.83603 A18 1.85072 -0.00001 0.00000 -0.00180 -0.00179 1.84892 A19 1.94109 0.00001 0.00000 0.00005 0.00005 1.94113 A20 1.93715 0.00001 0.00000 0.00018 0.00018 1.93732 A21 1.92705 -0.00000 0.00000 0.00022 0.00022 1.92727 A22 1.88619 -0.00001 0.00000 0.00002 0.00002 1.88621 A23 1.89083 -0.00001 0.00000 -0.00048 -0.00048 1.89035 A24 1.87957 -0.00000 0.00000 0.00000 0.00000 1.87957 A25 1.90003 -0.00001 0.00000 -0.00375 -0.00375 1.89628 A26 1.95320 -0.00015 0.00000 -0.00436 -0.00436 1.94884 A27 1.97592 0.00026 0.00000 0.00433 0.00432 1.98025 A28 1.94105 -0.00006 0.00000 0.00004 0.00004 1.94109 A29 1.87824 -0.00011 0.00000 -0.00040 -0.00039 1.87785 A30 1.83219 0.00004 0.00000 -0.00010 -0.00010 1.83210 A31 1.87556 0.00000 0.00000 0.00030 0.00030 1.87586 A32 1.92756 0.00003 0.00000 0.00099 0.00099 1.92855 A33 1.94562 0.00002 0.00000 -0.00015 -0.00015 1.94547 A34 1.92982 -0.00008 0.00000 -0.00081 -0.00081 1.92901 A35 1.88945 -0.00002 0.00000 -0.00031 -0.00031 1.88913 A36 1.88261 0.00004 0.00000 0.00004 0.00004 1.88264 A37 1.88692 0.00002 0.00000 0.00023 0.00023 1.88715 A38 3.23802 -0.00024 0.00000 -0.00825 -0.00826 3.22977 A39 3.15194 0.00007 0.00000 0.01343 0.01343 3.16537 D1 -3.08607 0.00009 0.00000 0.01613 0.01613 -3.06994 D2 -0.59751 0.00006 0.00000 0.01507 0.01507 -0.58244 D3 1.09374 0.00001 0.00000 0.01450 0.01450 1.10824 D4 -0.98961 0.00008 0.00000 0.01828 0.01828 -0.97133 D5 1.49895 0.00006 0.00000 0.01722 0.01722 1.51617 D6 -3.09299 0.00000 0.00000 0.01665 0.01665 -3.07634 D7 0.98143 0.00012 0.00000 0.01899 0.01899 1.00042 D8 -2.81320 0.00009 0.00000 0.01793 0.01793 -2.79526 D9 -1.12195 0.00004 0.00000 0.01736 0.01736 -1.10459 D10 -1.15069 0.00002 0.00000 0.00356 0.00356 -1.14713 D11 0.94988 0.00002 0.00000 0.00373 0.00373 0.95361 D12 3.03285 0.00003 0.00000 0.00398 0.00398 3.03684 D13 3.07713 -0.00003 0.00000 0.00120 0.00120 3.07834 D14 -1.10549 -0.00003 0.00000 0.00137 0.00137 -1.10412 D15 0.97749 -0.00002 0.00000 0.00163 0.00163 0.97911 D16 1.05050 -0.00000 0.00000 0.00084 0.00084 1.05134 D17 -3.13212 0.00000 0.00000 0.00101 0.00101 -3.13111 D18 -1.04914 0.00000 0.00000 0.00127 0.00127 -1.04788 D19 -3.03915 -0.00006 0.00000 -0.00611 -0.00611 -3.04526 D20 -0.78155 -0.00003 0.00000 -0.00514 -0.00513 -0.78668 D21 1.24250 -0.00002 0.00000 -0.00907 -0.00907 1.23343 D22 0.76319 -0.00004 0.00000 -0.00513 -0.00513 0.75806 D23 3.02079 -0.00001 0.00000 -0.00416 -0.00415 3.01664 D24 -1.23835 -0.00000 0.00000 -0.00809 -0.00809 -1.24644 D25 -0.98942 -0.00007 0.00000 -0.00677 -0.00678 -0.99620 D26 1.26818 -0.00004 0.00000 -0.00580 -0.00580 1.26238 D27 -2.99096 -0.00003 0.00000 -0.00973 -0.00973 -3.00069 D28 3.02488 -0.00009 0.00000 -0.07761 -0.07762 2.94727 D29 0.91139 -0.00016 0.00000 -0.08283 -0.08284 0.82855 D30 -1.12299 -0.00014 0.00000 -0.08428 -0.08426 -1.20725 D31 1.96620 0.00009 0.00000 0.14135 0.14135 2.10756 D32 -2.19065 0.00003 0.00000 0.14074 0.14073 -2.04992 D33 -0.07687 0.00018 0.00000 0.14424 0.14424 0.06737 D34 1.03451 0.00008 0.00000 0.00679 0.00679 1.04130 D35 3.13574 0.00009 0.00000 0.00697 0.00697 -3.14048 D36 -1.04788 0.00007 0.00000 0.00662 0.00662 -1.04126 D37 -3.08089 -0.00001 0.00000 0.00383 0.00383 -3.07706 D38 -0.97966 0.00000 0.00000 0.00401 0.00401 -0.97565 D39 1.11991 -0.00002 0.00000 0.00366 0.00366 1.12357 D40 -1.11584 -0.00002 0.00000 0.00368 0.00368 -1.11216 D41 0.98539 -0.00000 0.00000 0.00386 0.00385 0.98925 D42 3.08496 -0.00003 0.00000 0.00351 0.00351 3.08847 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.252420 0.001800 NO RMS Displacement 0.072069 0.001200 NO Predicted change in Energy=-5.049202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314744 -0.124185 -0.146679 2 6 0 0.147008 -0.022165 1.281603 3 6 0 1.531579 -0.239685 1.580201 4 1 0 1.762323 -0.240668 2.645234 5 1 0 1.964173 -1.109135 1.081050 6 1 0 -0.339551 0.760169 1.855442 7 6 0 -1.780243 0.213595 -0.409081 8 1 0 -2.443110 -0.508918 0.067393 9 1 0 -2.028404 1.206590 -0.024579 10 1 0 -1.985536 0.212202 -1.481825 11 1 0 0.318969 0.586144 -0.694953 12 1 0 -0.062960 -1.112595 -0.540202 13 1 0 2.130944 0.757483 1.115208 14 8 0 2.922821 1.845556 0.636147 15 6 0 4.202980 1.728206 1.161544 16 1 0 4.967521 1.647306 0.362466 17 6 0 4.601377 2.900967 2.067658 18 1 0 3.911971 2.983034 2.913578 19 1 0 5.616441 2.775762 2.463072 20 1 0 4.565948 3.843743 1.512906 21 1 0 4.309584 0.796022 1.756125 22 17 0 -1.083806 -1.592884 2.318854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504531 0.000000 3 C 2.530685 1.433008 0.000000 4 H 3.481746 2.125200 1.089743 0.000000 5 H 2.769640 2.126926 1.091894 1.800458 0.000000 6 H 2.188877 1.085392 2.139298 2.458317 3.066125 7 C 1.526642 2.574547 3.889842 4.699465 4.241551 8 H 2.173427 2.901714 4.261365 4.939928 4.562006 9 H 2.173131 2.819285 4.164194 4.857167 4.746121 10 H 2.165021 3.498458 4.685115 5.593224 4.890241 11 H 1.098529 2.075183 2.707165 3.731453 2.955478 12 H 1.093257 2.133565 2.792962 3.773449 2.595715 13 H 2.889825 2.138117 1.252917 1.863644 1.874365 14 O 3.869693 3.407364 2.678622 3.120179 3.138016 15 C 5.054962 4.419177 3.344286 3.469093 3.615141 16 H 5.594617 5.183560 4.104790 4.364489 4.139376 17 C 6.182482 5.385535 4.418706 4.273604 4.899914 18 H 6.073311 5.086208 4.222567 3.883974 4.888551 19 H 7.099257 6.256113 5.153491 4.897576 5.508309 20 H 6.505369 5.875864 5.087858 5.081820 5.611305 21 H 5.084472 4.268682 2.970008 2.890291 3.096176 22 Cl 2.971091 2.248989 3.035951 3.167880 3.325109 6 7 8 9 10 6 H 0.000000 7 C 2.739050 0.000000 8 H 3.038529 1.090158 0.000000 9 H 2.566319 1.093373 1.767316 0.000000 10 H 3.761234 1.092212 1.769029 1.764712 0.000000 11 H 2.639782 2.151095 3.067477 2.518832 2.463685 12 H 3.053335 2.173714 2.529568 3.083416 2.517546 13 H 2.579012 4.232807 4.860418 4.336011 4.897685 14 O 3.647988 5.086709 5.887295 5.035818 5.589778 15 C 4.696082 6.368663 7.097352 6.364678 6.898073 16 H 5.583995 6.941407 7.723588 7.020469 7.335253 17 C 5.388954 7.353997 8.077943 7.155582 7.950830 18 H 4.912863 7.149207 7.789836 6.861237 7.859877 19 H 6.317093 8.338159 9.026890 8.191114 8.940028 20 H 5.804282 7.559507 8.376279 7.266630 8.067121 21 H 4.650335 6.489479 7.081918 6.596178 7.103077 22 Cl 2.511080 3.345148 2.844603 3.771074 4.303093 11 12 13 14 15 11 H 0.000000 12 H 1.748008 0.000000 13 H 2.566962 3.324273 0.000000 14 O 3.184021 4.364555 1.428450 0.000000 15 C 4.453811 5.400402 2.288620 1.388749 0.000000 16 H 4.883977 5.808408 3.066687 2.072439 1.108870 17 C 5.597271 6.683237 3.406570 2.445540 1.534643 18 H 5.628165 6.671046 3.370351 2.731111 2.174604 19 H 6.544520 7.509631 4.247219 3.385044 2.188428 20 H 5.789941 7.085713 3.951254 2.731543 2.175017 21 H 4.687946 5.294816 2.271284 2.068571 1.110791 22 Cl 3.974792 3.073598 4.160242 5.541429 6.349734 16 17 18 19 20 16 H 0.000000 17 C 2.147884 0.000000 18 H 3.067006 1.094348 0.000000 19 H 2.471245 1.096532 1.775144 0.000000 20 H 2.511794 1.094456 1.769291 1.773961 0.000000 21 H 1.760639 2.147787 2.506156 2.475281 3.068140 22 Cl 7.137566 7.251145 6.800773 7.999948 7.882017 21 22 21 H 0.000000 22 Cl 5.925555 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480468 1.240636 0.422861 2 6 0 0.958730 -0.042186 -0.165161 3 6 0 -0.140043 -0.702442 0.475365 4 1 0 -0.392322 -1.669618 0.041238 5 1 0 -0.049014 -0.768133 1.561474 6 1 0 0.954387 -0.069038 -1.250212 7 6 0 2.586491 1.942853 -0.360874 8 1 0 3.498232 1.345460 -0.378030 9 1 0 2.279968 2.123665 -1.394709 10 1 0 2.818423 2.909994 0.090539 11 1 0 0.603635 1.900570 0.472014 12 1 0 1.782012 1.068903 1.459581 13 1 0 -1.136193 0.025448 0.257053 14 8 0 -2.343425 0.765136 0.067517 15 6 0 -3.414213 -0.021233 0.472063 16 1 0 -3.991945 0.461478 1.286194 17 6 0 -4.395108 -0.347962 -0.662054 18 1 0 -3.885096 -0.886885 -1.466446 19 1 0 -5.226863 -0.968072 -0.307047 20 1 0 -4.812130 0.571124 -1.085384 21 1 0 -3.065899 -0.985291 0.899997 22 17 0 2.759544 -1.388158 -0.107035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4966321 0.5071980 0.4435000 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.0374936893 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.45D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999979 0.006321 0.001279 -0.000311 Ang= 0.74 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9494523. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 18. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1449 39. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 18. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1463 48. Error on total polarization charges = 0.02481 SCF Done: E(RB3LYP) = -772.718175389 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005908 0.000010358 -0.000003027 2 6 -0.000020002 -0.000008757 0.000014248 3 6 0.000068587 0.000047898 0.000017911 4 1 -0.000002855 -0.000000810 0.000002366 5 1 -0.000019695 0.000003572 -0.000000504 6 1 -0.000009056 -0.000000749 -0.000005975 7 6 0.000016378 0.000013526 0.000001287 8 1 0.000002464 0.000000603 0.000001214 9 1 0.000007257 0.000005533 -0.000008513 10 1 0.000004143 -0.000003102 -0.000006207 11 1 0.000012714 -0.000016040 0.000006628 12 1 -0.000022748 -0.000014102 0.000007293 13 1 -0.000029123 0.000013776 -0.000005892 14 8 -0.000031956 0.000060938 0.000068223 15 6 -0.000011951 0.000020210 -0.000017308 16 1 -0.000009616 0.000004900 -0.000043439 17 6 0.000014761 -0.000054976 -0.000032846 18 1 0.000069258 -0.000057661 0.000007063 19 1 0.000008089 0.000004954 0.000003861 20 1 -0.000000769 -0.000046896 0.000017558 21 1 -0.000024044 -0.000008145 -0.000013163 22 17 -0.000015928 0.000024970 -0.000010779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069258 RMS 0.000024872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273789 RMS 0.000068365 Search for a saddle point. Step number 63 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 15 16 18 19 20 23 24 26 30 38 39 40 42 45 48 49 50 51 57 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03848 0.00015 0.00157 0.00252 0.00347 Eigenvalues --- 0.00376 0.00692 0.01355 0.02727 0.03022 Eigenvalues --- 0.03252 0.03718 0.03877 0.04274 0.04387 Eigenvalues --- 0.04430 0.04479 0.04487 0.05002 0.05086 Eigenvalues --- 0.05453 0.06212 0.07400 0.07492 0.08262 Eigenvalues --- 0.08663 0.10073 0.10135 0.10881 0.11145 Eigenvalues --- 0.11601 0.11946 0.11987 0.12444 0.12543 Eigenvalues --- 0.14239 0.15705 0.15813 0.17910 0.18878 Eigenvalues --- 0.21144 0.23253 0.25303 0.26517 0.27100 Eigenvalues --- 0.27796 0.29910 0.31443 0.31883 0.31918 Eigenvalues --- 0.32258 0.32612 0.32669 0.32858 0.32902 Eigenvalues --- 0.33259 0.33668 0.34160 0.36850 0.39653 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68164 -0.52625 -0.37996 0.13032 -0.11292 D22 A9 D8 D2 D26 1 0.10972 0.07167 -0.07161 -0.07088 -0.07000 RFO step: Lambda0=2.985593221D-09 Lambda=-9.60584178D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11980715 RMS(Int)= 0.01723981 Iteration 2 RMS(Cart)= 0.05485973 RMS(Int)= 0.00122078 Iteration 3 RMS(Cart)= 0.00165398 RMS(Int)= 0.00000470 Iteration 4 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000462 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84315 0.00002 0.00000 -0.00020 -0.00020 2.84295 R2 2.88494 -0.00005 0.00000 -0.00018 -0.00018 2.88475 R3 2.07592 -0.00001 0.00000 -0.00005 -0.00005 2.07586 R4 2.06596 0.00001 0.00000 0.00004 0.00004 2.06600 R5 2.70799 -0.00001 0.00000 -0.00037 -0.00037 2.70762 R6 2.05109 -0.00000 0.00000 0.00004 0.00004 2.05114 R7 4.24997 -0.00001 0.00000 -0.00091 -0.00091 4.24906 R8 2.05932 0.00000 0.00000 0.00004 0.00004 2.05935 R9 2.06338 -0.00001 0.00000 0.00002 0.00002 2.06340 R10 2.36767 -0.00002 0.00000 0.00233 0.00233 2.37000 R11 2.06010 0.00000 0.00000 0.00000 0.00000 2.06010 R12 2.06618 -0.00001 0.00000 0.00001 0.00001 2.06618 R13 2.06398 0.00001 0.00000 0.00000 0.00000 2.06398 R14 2.69938 -0.00002 0.00000 -0.00363 -0.00363 2.69575 R15 2.62435 -0.00001 0.00000 0.00098 0.00098 2.62533 R16 2.09546 0.00002 0.00000 -0.00197 -0.00197 2.09349 R17 2.90006 -0.00007 0.00000 0.00202 0.00202 2.90207 R18 2.09909 -0.00001 0.00000 0.00005 0.00005 2.09914 R19 2.06802 -0.00004 0.00000 0.00013 0.00013 2.06815 R20 2.07215 0.00000 0.00000 0.00013 0.00013 2.07228 R21 2.06822 -0.00004 0.00000 0.00033 0.00033 2.06856 A1 2.02950 0.00012 0.00000 0.00059 0.00059 2.03009 A2 1.82648 -0.00004 0.00000 -0.00063 -0.00063 1.82585 A3 1.90957 -0.00005 0.00000 -0.00028 -0.00028 1.90929 A4 1.90172 -0.00002 0.00000 0.00087 0.00087 1.90259 A5 1.93826 -0.00005 0.00000 -0.00057 -0.00057 1.93769 A6 1.84637 0.00002 0.00000 0.00000 0.00000 1.84637 A7 2.07608 -0.00026 0.00000 -0.00074 -0.00074 2.07533 A8 1.99675 0.00013 0.00000 0.00014 0.00014 1.99690 A9 1.79519 0.00002 0.00000 0.00044 0.00044 1.79562 A10 2.01792 0.00010 0.00000 0.00098 0.00098 2.01890 A11 1.90356 0.00010 0.00000 -0.00046 -0.00046 1.90310 A12 1.58503 -0.00004 0.00000 -0.00044 -0.00044 1.58459 A13 1.99146 0.00014 0.00000 0.00036 0.00034 1.99181 A14 1.99151 -0.00015 0.00000 -0.00107 -0.00108 1.99043 A15 1.83803 -0.00003 0.00000 0.00006 0.00006 1.83809 A16 1.94139 0.00001 0.00000 -0.00035 -0.00033 1.94106 A17 1.83603 -0.00003 0.00000 0.00295 0.00295 1.83898 A18 1.84892 0.00006 0.00000 -0.00172 -0.00172 1.84721 A19 1.94113 -0.00001 0.00000 -0.00047 -0.00047 1.94066 A20 1.93732 0.00001 0.00000 0.00033 0.00033 1.93766 A21 1.92727 -0.00002 0.00000 -0.00007 -0.00007 1.92720 A22 1.88621 0.00001 0.00000 0.00010 0.00010 1.88630 A23 1.89035 0.00001 0.00000 0.00000 0.00000 1.89036 A24 1.87957 0.00001 0.00000 0.00012 0.00012 1.87970 A25 1.89628 -0.00013 0.00000 -0.00709 -0.00709 1.88919 A26 1.94884 -0.00011 0.00000 -0.00608 -0.00608 1.94275 A27 1.98025 0.00022 0.00000 0.00545 0.00545 1.98570 A28 1.94109 -0.00006 0.00000 -0.00049 -0.00050 1.94059 A29 1.87785 -0.00001 0.00000 0.00212 0.00213 1.87998 A30 1.83210 0.00003 0.00000 -0.00063 -0.00063 1.83146 A31 1.87586 -0.00007 0.00000 -0.00060 -0.00061 1.87525 A32 1.92855 -0.00001 0.00000 -0.00038 -0.00038 1.92817 A33 1.94547 0.00002 0.00000 0.00037 0.00037 1.94584 A34 1.92901 -0.00001 0.00000 0.00012 0.00012 1.92913 A35 1.88913 -0.00003 0.00000 -0.00043 -0.00043 1.88870 A36 1.88264 0.00002 0.00000 -0.00015 -0.00015 1.88249 A37 1.88715 -0.00000 0.00000 0.00047 0.00047 1.88762 A38 3.22977 0.00011 0.00000 0.00213 0.00213 3.23189 A39 3.16537 -0.00013 0.00000 0.01812 0.01811 3.18348 D1 -3.06994 -0.00001 0.00000 -0.00646 -0.00646 -3.07640 D2 -0.58244 -0.00000 0.00000 -0.00552 -0.00552 -0.58795 D3 1.10824 -0.00001 0.00000 -0.00577 -0.00577 1.10247 D4 -0.97133 0.00002 0.00000 -0.00548 -0.00548 -0.97680 D5 1.51617 0.00002 0.00000 -0.00453 -0.00453 1.51164 D6 -3.07634 0.00002 0.00000 -0.00478 -0.00478 -3.08112 D7 1.00042 0.00000 0.00000 -0.00591 -0.00591 0.99452 D8 -2.79526 0.00000 0.00000 -0.00496 -0.00496 -2.80022 D9 -1.10459 0.00000 0.00000 -0.00521 -0.00521 -1.10980 D10 -1.14713 0.00001 0.00000 -0.00509 -0.00509 -1.15222 D11 0.95361 0.00002 0.00000 -0.00506 -0.00506 0.94855 D12 3.03684 0.00002 0.00000 -0.00474 -0.00474 3.03210 D13 3.07834 -0.00002 0.00000 -0.00531 -0.00531 3.07303 D14 -1.10412 -0.00000 0.00000 -0.00527 -0.00527 -1.10939 D15 0.97911 -0.00000 0.00000 -0.00495 -0.00495 0.97416 D16 1.05134 -0.00000 0.00000 -0.00550 -0.00550 1.04584 D17 -3.13111 0.00001 0.00000 -0.00547 -0.00547 -3.13658 D18 -1.04788 0.00001 0.00000 -0.00515 -0.00515 -1.05303 D19 -3.04526 0.00006 0.00000 -0.00361 -0.00361 -3.04887 D20 -0.78668 0.00006 0.00000 -0.00478 -0.00478 -0.79146 D21 1.23343 0.00004 0.00000 -0.00739 -0.00738 1.22605 D22 0.75806 0.00005 0.00000 -0.00425 -0.00425 0.75380 D23 3.01664 0.00005 0.00000 -0.00543 -0.00542 3.01121 D24 -1.24644 0.00003 0.00000 -0.00803 -0.00803 -1.25447 D25 -0.99620 -0.00000 0.00000 -0.00390 -0.00390 -1.00010 D26 1.26238 0.00000 0.00000 -0.00507 -0.00507 1.25731 D27 -3.00069 -0.00002 0.00000 -0.00768 -0.00768 -3.00837 D28 2.94727 0.00027 0.00000 0.06996 0.06997 3.01723 D29 0.82855 0.00017 0.00000 0.06378 0.06375 0.89230 D30 -1.20725 0.00017 0.00000 0.06509 0.06511 -1.14214 D31 2.10756 0.00002 0.00000 0.28573 0.28574 2.39330 D32 -2.04992 0.00008 0.00000 0.28794 0.28793 -1.76199 D33 0.06737 0.00009 0.00000 0.29071 0.29070 0.35807 D34 1.04130 0.00004 0.00000 0.00290 0.00290 1.04420 D35 -3.14048 0.00002 0.00000 0.00235 0.00235 -3.13813 D36 -1.04126 0.00002 0.00000 0.00326 0.00326 -1.03800 D37 -3.07706 0.00003 0.00000 0.00036 0.00036 -3.07670 D38 -0.97565 0.00001 0.00000 -0.00020 -0.00020 -0.97584 D39 1.12357 0.00001 0.00000 0.00072 0.00072 1.12429 D40 -1.11216 0.00002 0.00000 0.00035 0.00035 -1.11181 D41 0.98925 -0.00000 0.00000 -0.00020 -0.00021 0.98904 D42 3.08847 0.00001 0.00000 0.00071 0.00071 3.08918 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.739691 0.001800 NO RMS Displacement 0.171210 0.001200 NO Predicted change in Energy=-6.069023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.292106 -0.144272 -0.124076 2 6 0 0.146341 0.069936 1.299011 3 6 0 1.528495 -0.107865 1.632151 4 1 0 1.744451 -0.023057 2.696928 5 1 0 1.975691 -1.009598 1.208885 6 1 0 -0.358294 0.886371 1.805863 7 6 0 -1.758907 0.146305 -0.431324 8 1 0 -2.415813 -0.555077 0.083442 9 1 0 -2.031916 1.158120 -0.119599 10 1 0 -1.946322 0.067540 -1.504451 11 1 0 0.338376 0.535188 -0.713592 12 1 0 -0.017771 -1.154201 -0.440374 13 1 0 2.125402 0.855082 1.094261 14 8 0 2.923246 1.891967 0.525670 15 6 0 4.217400 1.762230 1.013923 16 1 0 4.966993 1.906912 0.211140 17 6 0 4.552289 2.742031 2.148052 18 1 0 3.876781 2.591607 2.995880 19 1 0 5.581648 2.609802 2.502270 20 1 0 4.438896 3.776266 1.807874 21 1 0 4.401396 0.735452 1.395744 22 17 0 -1.080990 -1.434196 2.433482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504426 0.000000 3 C 2.529871 1.432810 0.000000 4 H 3.481426 2.125271 1.089762 0.000000 5 H 2.769201 2.126037 1.091907 1.800280 0.000000 6 H 2.188897 1.085414 2.139779 2.458169 3.065708 7 C 1.526546 2.574852 3.889672 4.699805 4.239531 8 H 2.173007 2.903943 4.260994 4.941777 4.556152 9 H 2.173288 2.818049 4.165077 4.856846 4.746027 10 H 2.164886 3.498377 4.684377 5.592996 4.889233 11 H 1.098500 2.074586 2.707842 3.730996 2.960249 12 H 1.093280 2.133285 2.789466 3.771947 2.591304 13 H 2.885724 2.138939 1.254149 1.866760 1.874189 14 O 3.860949 3.410139 2.677490 3.125897 3.127893 15 C 5.026473 4.417992 3.333117 3.483566 3.570195 16 H 5.654896 5.272250 4.231059 4.504297 4.295277 17 C 6.079595 5.222389 4.187050 3.978810 4.647108 18 H 5.882072 4.811899 3.829014 3.387132 4.447040 19 H 6.998829 6.118931 4.956902 4.657673 5.270278 20 H 6.440919 5.694019 4.856726 4.741867 5.415779 21 H 5.011260 4.307872 3.003436 3.054140 2.994021 22 Cl 2.971085 2.248507 3.034914 3.169202 3.320124 6 7 8 9 10 6 H 0.000000 7 C 2.741244 0.000000 8 H 3.045963 1.090159 0.000000 9 H 2.565591 1.093378 1.767384 0.000000 10 H 3.761714 1.092213 1.769034 1.764796 0.000000 11 H 2.637486 2.151628 3.067491 2.521736 2.462518 12 H 3.053764 2.173236 2.526646 3.083262 2.518774 13 H 2.583816 4.232923 4.861373 4.341495 4.894126 14 O 3.663144 5.087802 5.889749 5.050597 5.582348 15 C 4.725598 6.357373 7.087681 6.379950 6.870636 16 H 5.651843 6.982136 7.783542 7.046616 7.356661 17 C 5.260646 7.295353 7.980476 7.141622 7.919951 18 H 4.718032 7.034643 7.614503 6.831822 7.780258 19 H 6.223995 8.280009 8.934572 8.182172 8.898722 20 H 5.600405 7.523522 8.289828 7.241633 8.093031 21 H 4.779710 6.452488 7.061299 6.622870 7.010760 22 Cl 2.510225 3.341358 2.842058 3.760663 4.302480 11 12 13 14 15 11 H 0.000000 12 H 1.748006 0.000000 13 H 2.562055 3.314441 0.000000 14 O 3.171462 4.343036 1.426527 0.000000 15 C 4.420041 5.343895 2.281628 1.389265 0.000000 16 H 4.915369 5.885809 3.156087 2.067862 1.107828 17 C 5.551237 6.539574 3.249743 2.451227 1.535712 18 H 5.523527 6.403628 3.114321 2.738734 2.175326 19 H 6.491356 7.360732 4.123975 3.389593 2.189688 20 H 5.803158 7.016125 3.794049 2.737120 2.176181 21 H 4.582306 5.145012 2.298989 2.068691 1.110817 22 Cl 3.974563 3.076993 4.161161 5.544097 6.348640 16 17 18 19 20 16 H 0.000000 17 C 2.149658 0.000000 18 H 3.067922 1.094418 0.000000 19 H 2.474092 1.096601 1.774980 0.000000 20 H 2.514544 1.094633 1.769392 1.774459 0.000000 21 H 1.759405 2.148277 2.506185 2.476002 3.068844 22 Cl 7.258093 7.018275 6.411152 7.794191 7.616394 21 22 21 H 0.000000 22 Cl 5.986721 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477896 1.247698 0.386002 2 6 0 0.937663 -0.036115 -0.182566 3 6 0 -0.192628 -0.651198 0.447560 4 1 0 -0.462250 -1.620996 0.029976 5 1 0 -0.125796 -0.694693 1.536552 6 1 0 0.959451 -0.091013 -1.266371 7 6 0 2.625874 1.897799 -0.382019 8 1 0 3.521941 1.277687 -0.350841 9 1 0 2.357598 2.053872 -1.430420 10 1 0 2.867978 2.872431 0.047409 11 1 0 0.618379 1.931733 0.391489 12 1 0 1.744265 1.096259 1.435466 13 1 0 -1.163376 0.101301 0.194015 14 8 0 -2.344247 0.874501 -0.012584 15 6 0 -3.427147 0.153070 0.474161 16 1 0 -4.121102 0.803005 1.042750 17 6 0 -4.240475 -0.555637 -0.618836 18 1 0 -3.609976 -1.261703 -1.168103 19 1 0 -5.086331 -1.109739 -0.194535 20 1 0 -4.634377 0.171140 -1.336372 21 1 0 -3.099990 -0.621052 1.200534 22 17 0 2.700028 -1.425762 -0.045688 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4434368 0.5222879 0.4517944 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.3345936976 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.41D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999515 0.030835 0.003383 0.002700 Ang= 3.57 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9409323. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1151 99. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1462 940. Error on total polarization charges = 0.02482 SCF Done: E(RB3LYP) = -772.718080854 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044810 -0.000002803 -0.000011610 2 6 0.000256435 0.000035480 0.000029098 3 6 -0.000571006 -0.000257732 -0.000041571 4 1 0.000044605 0.000129019 -0.000061577 5 1 0.000074366 0.000045322 -0.000038877 6 1 0.000006166 0.000011045 -0.000008639 7 6 -0.000000036 0.000012501 -0.000037055 8 1 -0.000022727 0.000047163 0.000010174 9 1 0.000002577 0.000006262 -0.000017479 10 1 0.000001008 0.000000801 -0.000015497 11 1 -0.000009964 0.000046064 -0.000026143 12 1 -0.000003006 0.000002118 -0.000010765 13 1 0.000396132 0.000081888 0.000005332 14 8 -0.000039669 0.000164335 0.000232623 15 6 0.000100331 -0.000329721 0.000099910 16 1 -0.000074281 0.000025565 -0.000023855 17 6 -0.000168333 0.000156454 -0.000148877 18 1 0.000183673 0.000090931 -0.000060146 19 1 -0.000046478 -0.000040722 -0.000016418 20 1 -0.000077717 -0.000058955 -0.000081282 21 1 0.000063274 0.000045956 0.000111371 22 17 -0.000160159 -0.000210972 0.000111285 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571006 RMS 0.000130715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000954213 RMS 0.000172398 Search for a saddle point. Step number 64 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 14 15 16 18 25 26 30 39 45 48 57 58 59 60 61 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03848 0.00066 0.00158 0.00197 0.00242 Eigenvalues --- 0.00382 0.00652 0.01334 0.02667 0.03023 Eigenvalues --- 0.03246 0.03715 0.03876 0.04269 0.04381 Eigenvalues --- 0.04431 0.04479 0.04487 0.05001 0.05087 Eigenvalues --- 0.05399 0.06184 0.07404 0.07493 0.08221 Eigenvalues --- 0.08648 0.10068 0.10123 0.10858 0.11125 Eigenvalues --- 0.11603 0.11945 0.11987 0.12436 0.12538 Eigenvalues --- 0.14237 0.15705 0.15810 0.17890 0.18865 Eigenvalues --- 0.21140 0.23246 0.25300 0.26516 0.27096 Eigenvalues --- 0.27795 0.29911 0.31443 0.31883 0.31915 Eigenvalues --- 0.32258 0.32612 0.32669 0.32854 0.32902 Eigenvalues --- 0.33258 0.33668 0.34160 0.36847 0.39642 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68133 0.52659 0.37978 -0.13035 0.11378 D22 A9 D8 D2 D26 1 -0.10908 -0.07168 0.07164 0.07093 0.07068 RFO step: Lambda0=2.347711309D-06 Lambda=-2.47259820D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10094232 RMS(Int)= 0.00822558 Iteration 2 RMS(Cart)= 0.02322099 RMS(Int)= 0.00022780 Iteration 3 RMS(Cart)= 0.00036242 RMS(Int)= 0.00000216 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84295 0.00006 0.00000 0.00033 0.00033 2.84328 R2 2.88475 0.00006 0.00000 0.00002 0.00002 2.88478 R3 2.07586 0.00004 0.00000 -0.00003 -0.00003 2.07583 R4 2.06600 -0.00000 0.00000 -0.00002 -0.00002 2.06597 R5 2.70762 -0.00011 0.00000 0.00040 0.00040 2.70802 R6 2.05114 -0.00000 0.00000 -0.00005 -0.00005 2.05109 R7 4.24906 0.00029 0.00000 0.00100 0.00100 4.25006 R8 2.05935 -0.00005 0.00000 -0.00006 -0.00006 2.05930 R9 2.06340 0.00001 0.00000 0.00002 0.00002 2.06343 R10 2.37000 0.00021 0.00000 -0.00266 -0.00266 2.36734 R11 2.06010 -0.00001 0.00000 0.00004 0.00004 2.06015 R12 2.06618 0.00001 0.00000 -0.00003 -0.00003 2.06615 R13 2.06398 0.00001 0.00000 0.00002 0.00002 2.06400 R14 2.69575 -0.00004 0.00000 0.00429 0.00429 2.70003 R15 2.62533 -0.00005 0.00000 -0.00096 -0.00096 2.62437 R16 2.09349 -0.00003 0.00000 0.00176 0.00176 2.09525 R17 2.90207 -0.00015 0.00000 -0.00188 -0.00188 2.90019 R18 2.09914 0.00000 0.00000 -0.00003 -0.00003 2.09911 R19 2.06815 -0.00017 0.00000 -0.00019 -0.00019 2.06796 R20 2.07228 -0.00004 0.00000 -0.00010 -0.00010 2.07218 R21 2.06856 -0.00003 0.00000 -0.00035 -0.00035 2.06821 A1 2.03009 -0.00001 0.00000 -0.00069 -0.00069 2.02941 A2 1.82585 0.00002 0.00000 0.00118 0.00118 1.82703 A3 1.90929 0.00001 0.00000 -0.00011 -0.00011 1.90918 A4 1.90259 -0.00006 0.00000 -0.00062 -0.00062 1.90197 A5 1.93769 0.00003 0.00000 0.00024 0.00024 1.93793 A6 1.84637 0.00001 0.00000 0.00011 0.00011 1.84648 A7 2.07533 0.00005 0.00000 0.00035 0.00035 2.07568 A8 1.99690 -0.00006 0.00000 0.00034 0.00034 1.99724 A9 1.79562 -0.00000 0.00000 -0.00111 -0.00111 1.79451 A10 2.01890 -0.00004 0.00000 -0.00032 -0.00032 2.01858 A11 1.90310 0.00003 0.00000 0.00015 0.00015 1.90325 A12 1.58459 0.00003 0.00000 0.00043 0.00043 1.58502 A13 1.99181 0.00000 0.00000 0.00003 0.00003 1.99184 A14 1.99043 0.00020 0.00000 -0.00005 -0.00005 1.99038 A15 1.83809 -0.00011 0.00000 0.00212 0.00211 1.84020 A16 1.94106 -0.00005 0.00000 0.00033 0.00034 1.94140 A17 1.83898 0.00003 0.00000 -0.00293 -0.00293 1.83605 A18 1.84721 -0.00011 0.00000 0.00037 0.00037 1.84758 A19 1.94066 0.00005 0.00000 0.00020 0.00020 1.94086 A20 1.93766 -0.00001 0.00000 -0.00021 -0.00021 1.93744 A21 1.92720 0.00000 0.00000 0.00002 0.00002 1.92721 A22 1.88630 -0.00003 0.00000 0.00012 0.00012 1.88642 A23 1.89036 -0.00001 0.00000 -0.00005 -0.00005 1.89030 A24 1.87970 -0.00001 0.00000 -0.00007 -0.00007 1.87962 A25 1.88919 0.00083 0.00000 0.00725 0.00725 1.89644 A26 1.94275 0.00002 0.00000 0.00460 0.00459 1.94735 A27 1.98570 -0.00031 0.00000 -0.00400 -0.00400 1.98170 A28 1.94059 0.00022 0.00000 0.00061 0.00061 1.94120 A29 1.87998 -0.00009 0.00000 -0.00223 -0.00223 1.87775 A30 1.83146 0.00001 0.00000 0.00054 0.00053 1.83200 A31 1.87525 0.00017 0.00000 0.00066 0.00066 1.87591 A32 1.92817 0.00020 0.00000 0.00099 0.00099 1.92916 A33 1.94584 -0.00006 0.00000 -0.00051 -0.00051 1.94533 A34 1.92913 -0.00017 0.00000 -0.00038 -0.00038 1.92875 A35 1.88870 -0.00007 0.00000 -0.00002 -0.00002 1.88867 A36 1.88249 -0.00001 0.00000 0.00033 0.00033 1.88282 A37 1.88762 0.00011 0.00000 -0.00040 -0.00040 1.88722 A38 3.23189 -0.00095 0.00000 -0.00163 -0.00163 3.23026 A39 3.18348 0.00043 0.00000 -0.01210 -0.01210 3.17138 D1 -3.07640 0.00011 0.00000 0.00771 0.00771 -3.06870 D2 -0.58795 0.00003 0.00000 0.00813 0.00813 -0.57982 D3 1.10247 0.00004 0.00000 0.00818 0.00818 1.11065 D4 -0.97680 0.00005 0.00000 0.00737 0.00737 -0.96943 D5 1.51164 -0.00004 0.00000 0.00780 0.00780 1.51944 D6 -3.08112 -0.00003 0.00000 0.00784 0.00784 -3.07327 D7 0.99452 0.00007 0.00000 0.00803 0.00803 1.00255 D8 -2.80022 -0.00002 0.00000 0.00846 0.00846 -2.79177 D9 -1.10980 -0.00000 0.00000 0.00850 0.00850 -1.10130 D10 -1.15222 0.00000 0.00000 0.01027 0.01027 -1.14196 D11 0.94855 -0.00001 0.00000 0.01041 0.01041 0.95895 D12 3.03210 -0.00002 0.00000 0.01019 0.01019 3.04229 D13 3.07303 0.00002 0.00000 0.00965 0.00965 3.08268 D14 -1.10939 0.00002 0.00000 0.00979 0.00979 -1.09960 D15 0.97416 -0.00000 0.00000 0.00957 0.00957 0.98373 D16 1.04584 0.00003 0.00000 0.00975 0.00975 1.05559 D17 -3.13658 0.00002 0.00000 0.00989 0.00989 -3.12669 D18 -1.05303 0.00001 0.00000 0.00967 0.00967 -1.04335 D19 -3.04887 -0.00016 0.00000 0.00398 0.00398 -3.04489 D20 -0.79146 -0.00004 0.00000 0.00444 0.00445 -0.78701 D21 1.22605 -0.00014 0.00000 0.00619 0.00619 1.23224 D22 0.75380 -0.00007 0.00000 0.00330 0.00330 0.75710 D23 3.01121 0.00005 0.00000 0.00377 0.00377 3.01498 D24 -1.25447 -0.00004 0.00000 0.00552 0.00552 -1.24895 D25 -1.00010 -0.00011 0.00000 0.00285 0.00285 -0.99725 D26 1.25731 0.00002 0.00000 0.00332 0.00332 1.26063 D27 -3.00837 -0.00008 0.00000 0.00506 0.00506 -3.00330 D28 3.01723 -0.00003 0.00000 0.02958 0.02958 3.04681 D29 0.89230 -0.00007 0.00000 0.03294 0.03293 0.92522 D30 -1.14214 -0.00017 0.00000 0.03255 0.03256 -1.10959 D31 2.39330 -0.00018 0.00000 -0.23654 -0.23654 2.15676 D32 -1.76199 -0.00052 0.00000 -0.23892 -0.23892 -2.00091 D33 0.35807 -0.00035 0.00000 -0.24049 -0.24049 0.11758 D34 1.04420 0.00016 0.00000 0.00171 0.00171 1.04591 D35 -3.13813 0.00018 0.00000 0.00201 0.00200 -3.13613 D36 -1.03800 0.00016 0.00000 0.00091 0.00091 -1.03709 D37 -3.07670 -0.00009 0.00000 0.00324 0.00324 -3.07346 D38 -0.97584 -0.00008 0.00000 0.00354 0.00354 -0.97231 D39 1.12429 -0.00010 0.00000 0.00244 0.00244 1.12673 D40 -1.11181 -0.00004 0.00000 0.00311 0.00311 -1.10870 D41 0.98904 -0.00002 0.00000 0.00341 0.00341 0.99245 D42 3.08918 -0.00004 0.00000 0.00232 0.00232 3.09149 Item Value Threshold Converged? Maximum Force 0.000954 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.508725 0.001800 NO RMS Displacement 0.122305 0.001200 NO Predicted change in Energy=-1.441924D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305180 -0.131760 -0.141611 2 6 0 0.124831 0.004138 1.293813 3 6 0 1.507139 -0.180079 1.623723 4 1 0 1.716545 -0.158597 2.692930 5 1 0 1.965893 -1.049440 1.148284 6 1 0 -0.389724 0.785114 1.844611 7 6 0 -1.770953 0.173190 -0.439760 8 1 0 -2.429835 -0.550565 0.040398 9 1 0 -2.044345 1.169926 -0.083090 10 1 0 -1.955103 0.143623 -1.515941 11 1 0 0.326480 0.580195 -0.690058 12 1 0 -0.027344 -1.122336 -0.511473 13 1 0 2.098273 0.819162 1.153154 14 8 0 2.884226 1.908325 0.665856 15 6 0 4.188942 1.750470 1.114682 16 1 0 4.910374 1.733053 0.272913 17 6 0 4.639166 2.847767 2.088636 18 1 0 3.997821 2.860812 2.975222 19 1 0 5.674068 2.693196 2.416514 20 1 0 4.575779 3.831713 1.613608 21 1 0 4.322504 0.774060 1.627190 22 17 0 -1.094274 -1.575424 2.331561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504600 0.000000 3 C 2.530462 1.433022 0.000000 4 H 3.481768 2.125456 1.089732 0.000000 5 H 2.768346 2.126197 1.091918 1.800474 0.000000 6 H 2.189266 1.085389 2.139738 2.458984 3.065843 7 C 1.526557 2.574461 3.889556 4.699624 4.240368 8 H 2.173174 2.899148 4.259571 4.937816 4.560561 9 H 2.173133 2.821391 4.165185 4.859583 4.745932 10 H 2.164917 3.498614 4.685018 5.593472 4.888323 11 H 1.098484 2.075632 2.706576 3.731313 2.953453 12 H 1.093267 2.133345 2.793125 3.773346 2.594822 13 H 2.890891 2.139749 1.252740 1.863502 1.873292 14 O 3.871208 3.410941 2.678677 3.121646 3.134397 15 C 5.031718 4.427049 3.343383 3.499736 3.575272 16 H 5.554400 5.189683 4.131195 4.431182 4.144697 17 C 6.188549 5.394181 4.381049 4.236167 4.818596 18 H 6.098029 5.097821 4.156569 3.794831 4.770378 19 H 7.090541 6.267816 5.123233 4.885808 5.419067 20 H 6.527915 5.879077 5.050855 5.026205 5.554610 21 H 5.036330 4.280699 2.972654 2.965919 3.017966 22 Cl 2.970424 2.249034 3.035683 3.168388 3.322864 6 7 8 9 10 6 H 0.000000 7 C 2.738722 0.000000 8 H 3.033361 1.090182 0.000000 9 H 2.569413 1.093361 1.767467 0.000000 10 H 3.762344 1.092223 1.769027 1.764744 0.000000 11 H 2.641872 2.151169 3.067484 2.517341 2.465421 12 H 3.053002 2.173407 2.530503 3.083224 2.515524 13 H 2.582518 4.233859 4.859850 4.337351 4.900028 14 O 3.656476 5.089574 5.888682 5.039540 5.594060 15 C 4.735915 6.358022 7.089221 6.373818 6.873967 16 H 5.608910 6.897913 7.690751 6.986557 7.270561 17 C 5.440939 7.391601 8.106461 7.225016 7.986849 18 H 4.983709 7.222477 7.846365 6.979982 7.936685 19 H 6.382587 8.362838 9.046610 8.254833 8.953701 20 H 5.830210 7.608030 8.411776 7.334163 8.127023 21 H 4.717254 6.462472 7.061630 6.604433 7.048764 22 Cl 2.511106 3.346007 2.843148 3.777581 4.301096 11 12 13 14 15 11 H 0.000000 12 H 1.748055 0.000000 13 H 2.567836 3.325455 0.000000 14 O 3.185042 4.364430 1.428795 0.000000 15 C 4.421000 5.354854 2.289041 1.388757 0.000000 16 H 4.823741 5.757567 3.085115 2.071329 1.108758 17 C 5.609125 6.655720 3.383268 2.446767 1.534715 18 H 5.666942 6.650149 3.331149 2.735050 2.175086 19 H 6.535461 7.459054 4.230176 3.385860 2.188401 20 H 5.825443 7.088535 3.927533 2.731119 2.174890 21 H 4.623357 5.204938 2.274631 2.068662 1.110801 22 Cl 3.974345 3.070256 4.161135 5.544325 6.360404 16 17 18 19 20 16 H 0.000000 17 C 2.147788 0.000000 18 H 3.067095 1.094316 0.000000 19 H 2.469844 1.096549 1.774839 0.000000 20 H 2.512726 1.094449 1.769372 1.774012 0.000000 21 H 1.760490 2.147899 2.505423 2.476457 3.068155 22 Cl 7.158202 7.245410 6.784093 8.002423 7.867788 21 22 21 H 0.000000 22 Cl 5.946234 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.477010 1.238215 0.414884 2 6 0 0.964219 -0.042523 -0.185596 3 6 0 -0.152538 -0.697662 0.428568 4 1 0 -0.398711 -1.664067 -0.010724 5 1 0 -0.086636 -0.763064 1.516532 6 1 0 0.987066 -0.070491 -1.270384 7 6 0 2.603412 1.936410 -0.342824 8 1 0 3.511383 1.333016 -0.343419 9 1 0 2.319590 2.123548 -1.381989 10 1 0 2.832220 2.900095 0.117514 11 1 0 0.601954 1.901574 0.444882 12 1 0 1.754575 1.064396 1.457945 13 1 0 -1.141144 0.033464 0.188835 14 8 0 -2.342206 0.778764 -0.019572 15 6 0 -3.411369 0.047619 0.481391 16 1 0 -3.981936 0.625030 1.236634 17 6 0 -4.401646 -0.408690 -0.598648 18 1 0 -3.900266 -1.043686 -1.335483 19 1 0 -5.233497 -0.977110 -0.165818 20 1 0 -4.817656 0.454837 -1.126923 21 1 0 -3.061609 -0.859767 1.018232 22 17 0 2.757517 -1.395771 -0.080936 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5088703 0.5075090 0.4424257 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.0683856291 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.45D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999780 -0.020675 -0.002900 -0.001848 Ang= -2.40 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9473187. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 62. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 1322 690. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1242 378. Error on total polarization charges = 0.02471 SCF Done: E(RB3LYP) = -772.718216041 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000575 -0.000002593 -0.000000330 2 6 -0.000019699 0.000013341 -0.000038362 3 6 0.000108834 0.000004440 0.000003846 4 1 -0.000033399 -0.000019160 0.000014187 5 1 0.000004894 -0.000018575 0.000039474 6 1 -0.000011728 -0.000000208 0.000004193 7 6 -0.000011285 0.000008079 -0.000000351 8 1 -0.000005600 -0.000000927 -0.000011770 9 1 -0.000003865 0.000001695 0.000006092 10 1 0.000000170 0.000015549 0.000000950 11 1 0.000008418 -0.000007383 -0.000000838 12 1 -0.000004800 0.000007602 0.000007257 13 1 -0.000084149 -0.000042245 -0.000047811 14 8 -0.000050721 0.000045558 -0.000102784 15 6 0.000014306 0.000001690 -0.000088129 16 1 0.000035451 -0.000044705 0.000046046 17 6 0.000086132 -0.000070155 0.000117003 18 1 -0.000100873 0.000017812 0.000028328 19 1 0.000007614 -0.000003677 -0.000001874 20 1 0.000049272 0.000050000 0.000041411 21 1 -0.000009854 -0.000010585 0.000003513 22 17 0.000021458 0.000054447 -0.000020052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117003 RMS 0.000040154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448185 RMS 0.000078260 Search for a saddle point. Step number 65 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 15 16 17 18 19 20 22 23 24 26 30 38 39 42 45 47 48 50 51 57 58 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03847 0.00093 0.00128 0.00257 0.00311 Eigenvalues --- 0.00343 0.00710 0.01334 0.02698 0.03016 Eigenvalues --- 0.03232 0.03716 0.03877 0.04275 0.04392 Eigenvalues --- 0.04451 0.04483 0.04487 0.04997 0.05094 Eigenvalues --- 0.05483 0.06327 0.07405 0.07642 0.08436 Eigenvalues --- 0.08663 0.10057 0.10131 0.10833 0.11153 Eigenvalues --- 0.11611 0.11948 0.11987 0.12461 0.12542 Eigenvalues --- 0.14236 0.15706 0.15819 0.17829 0.18862 Eigenvalues --- 0.21140 0.23296 0.25294 0.26518 0.27115 Eigenvalues --- 0.27799 0.29911 0.31443 0.31886 0.31919 Eigenvalues --- 0.32258 0.32611 0.32668 0.32858 0.32902 Eigenvalues --- 0.33256 0.33668 0.34160 0.36830 0.39656 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68213 0.52556 0.38000 -0.13035 0.11384 D22 D8 D2 A9 D26 1 -0.10864 0.07276 0.07231 -0.07141 0.07138 RFO step: Lambda0=1.210485780D-07 Lambda=-1.66848948D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02405417 RMS(Int)= 0.00022406 Iteration 2 RMS(Cart)= 0.00051377 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84328 -0.00004 0.00000 -0.00021 -0.00021 2.84307 R2 2.88478 0.00002 0.00000 0.00010 0.00010 2.88487 R3 2.07583 -0.00001 0.00000 0.00008 0.00008 2.07591 R4 2.06597 -0.00001 0.00000 -0.00001 -0.00001 2.06596 R5 2.70802 0.00002 0.00000 -0.00017 -0.00017 2.70785 R6 2.05109 0.00001 0.00000 0.00002 0.00002 2.05111 R7 4.25006 -0.00006 0.00000 0.00051 0.00051 4.25057 R8 2.05930 0.00001 0.00000 0.00001 0.00001 2.05931 R9 2.06343 0.00000 0.00000 -0.00003 -0.00003 2.06339 R10 2.36734 0.00000 0.00000 0.00036 0.00036 2.36770 R11 2.06015 0.00001 0.00000 -0.00002 -0.00002 2.06013 R12 2.06615 0.00000 0.00000 0.00001 0.00001 2.06616 R13 2.06400 -0.00001 0.00000 -0.00002 -0.00002 2.06398 R14 2.70003 0.00005 0.00000 0.00012 0.00012 2.70015 R15 2.62437 0.00009 0.00000 0.00034 0.00034 2.62471 R16 2.09525 -0.00001 0.00000 -0.00039 -0.00039 2.09486 R17 2.90019 0.00012 0.00000 0.00053 0.00053 2.90072 R18 2.09911 -0.00000 0.00000 -0.00001 -0.00001 2.09910 R19 2.06796 0.00008 0.00000 0.00007 0.00007 2.06803 R20 2.07218 0.00000 0.00000 -0.00001 -0.00001 2.07217 R21 2.06821 0.00004 0.00000 0.00013 0.00013 2.06834 A1 2.02941 -0.00008 0.00000 0.00003 0.00003 2.02944 A2 1.82703 0.00002 0.00000 -0.00042 -0.00042 1.82661 A3 1.90918 0.00003 0.00000 0.00024 0.00024 1.90942 A4 1.90197 0.00004 0.00000 0.00006 0.00006 1.90202 A5 1.93793 0.00002 0.00000 0.00006 0.00006 1.93799 A6 1.84648 -0.00001 0.00000 -0.00000 -0.00000 1.84647 A7 2.07568 0.00015 0.00000 0.00052 0.00052 2.07620 A8 1.99724 -0.00006 0.00000 -0.00031 -0.00031 1.99693 A9 1.79451 -0.00004 0.00000 0.00037 0.00037 1.79488 A10 2.01858 -0.00005 0.00000 -0.00019 -0.00019 2.01839 A11 1.90325 -0.00006 0.00000 -0.00027 -0.00027 1.90298 A12 1.58502 0.00001 0.00000 -0.00025 -0.00025 1.58477 A13 1.99184 -0.00010 0.00000 -0.00050 -0.00050 1.99134 A14 1.99038 0.00002 0.00000 0.00067 0.00068 1.99105 A15 1.84020 0.00012 0.00000 -0.00034 -0.00034 1.83986 A16 1.94140 0.00002 0.00000 -0.00012 -0.00012 1.94128 A17 1.83605 -0.00004 0.00000 0.00006 0.00006 1.83611 A18 1.84758 -0.00001 0.00000 0.00021 0.00021 1.84779 A19 1.94086 -0.00001 0.00000 -0.00000 -0.00000 1.94085 A20 1.93744 0.00000 0.00000 0.00000 0.00000 1.93744 A21 1.92721 0.00001 0.00000 0.00006 0.00006 1.92727 A22 1.88642 -0.00000 0.00000 -0.00015 -0.00015 1.88627 A23 1.89030 -0.00000 0.00000 0.00006 0.00006 1.89036 A24 1.87962 -0.00000 0.00000 0.00003 0.00003 1.87966 A25 1.89644 -0.00045 0.00000 -0.00342 -0.00342 1.89303 A26 1.94735 0.00004 0.00000 -0.00061 -0.00061 1.94674 A27 1.98170 0.00006 0.00000 0.00071 0.00071 1.98241 A28 1.94120 -0.00006 0.00000 -0.00017 -0.00017 1.94103 A29 1.87775 0.00003 0.00000 0.00052 0.00052 1.87827 A30 1.83200 -0.00001 0.00000 -0.00013 -0.00013 1.83187 A31 1.87591 -0.00007 0.00000 -0.00036 -0.00036 1.87555 A32 1.92916 -0.00005 0.00000 -0.00024 -0.00024 1.92892 A33 1.94533 -0.00001 0.00000 0.00002 0.00002 1.94535 A34 1.92875 0.00010 0.00000 0.00029 0.00029 1.92904 A35 1.88867 0.00004 0.00000 0.00021 0.00021 1.88889 A36 1.88282 -0.00003 0.00000 -0.00027 -0.00027 1.88255 A37 1.88722 -0.00005 0.00000 -0.00002 -0.00002 1.88720 A38 3.23026 0.00043 0.00000 0.00221 0.00221 3.23247 A39 3.17138 -0.00013 0.00000 0.00135 0.00135 3.17272 D1 -3.06870 -0.00004 0.00000 -0.00288 -0.00288 -3.07158 D2 -0.57982 -0.00000 0.00000 -0.00293 -0.00293 -0.58275 D3 1.11065 -0.00002 0.00000 -0.00313 -0.00313 1.10752 D4 -0.96943 -0.00002 0.00000 -0.00309 -0.00309 -0.97253 D5 1.51944 0.00001 0.00000 -0.00315 -0.00315 1.51630 D6 -3.07327 -0.00001 0.00000 -0.00334 -0.00334 -3.07662 D7 1.00255 -0.00002 0.00000 -0.00320 -0.00320 0.99934 D8 -2.79177 0.00002 0.00000 -0.00326 -0.00326 -2.79502 D9 -1.10130 -0.00000 0.00000 -0.00345 -0.00345 -1.10475 D10 -1.14196 -0.00000 0.00000 -0.00406 -0.00406 -1.14602 D11 0.95895 -0.00001 0.00000 -0.00425 -0.00425 0.95470 D12 3.04229 0.00000 0.00000 -0.00417 -0.00417 3.03811 D13 3.08268 0.00000 0.00000 -0.00358 -0.00358 3.07910 D14 -1.09960 -0.00001 0.00000 -0.00377 -0.00377 -1.10337 D15 0.98373 0.00000 0.00000 -0.00369 -0.00369 0.98004 D16 1.05559 -0.00001 0.00000 -0.00365 -0.00365 1.05194 D17 -3.12669 -0.00002 0.00000 -0.00384 -0.00384 -3.13053 D18 -1.04335 -0.00001 0.00000 -0.00376 -0.00376 -1.04711 D19 -3.04489 0.00003 0.00000 -0.00155 -0.00155 -3.04644 D20 -0.78701 -0.00002 0.00000 -0.00155 -0.00155 -0.78857 D21 1.23224 0.00005 0.00000 -0.00115 -0.00115 1.23109 D22 0.75710 -0.00000 0.00000 -0.00146 -0.00146 0.75565 D23 3.01498 -0.00005 0.00000 -0.00146 -0.00146 3.01352 D24 -1.24895 0.00001 0.00000 -0.00106 -0.00106 -1.25001 D25 -0.99725 0.00004 0.00000 -0.00093 -0.00093 -0.99818 D26 1.26063 -0.00001 0.00000 -0.00093 -0.00093 1.25969 D27 -3.00330 0.00006 0.00000 -0.00053 -0.00053 -3.00384 D28 3.04681 -0.00013 0.00000 -0.02475 -0.02475 3.02206 D29 0.92522 -0.00005 0.00000 -0.02443 -0.02443 0.90079 D30 -1.10959 0.00004 0.00000 -0.02386 -0.02386 -1.13344 D31 2.15676 0.00003 0.00000 0.04310 0.04310 2.19986 D32 -2.00091 0.00014 0.00000 0.04384 0.04384 -1.95707 D33 0.11758 0.00005 0.00000 0.04375 0.04375 0.16133 D34 1.04591 -0.00009 0.00000 -0.00114 -0.00114 1.04476 D35 -3.13613 -0.00008 0.00000 -0.00102 -0.00102 -3.13715 D36 -1.03709 -0.00008 0.00000 -0.00083 -0.00083 -1.03792 D37 -3.07346 0.00002 0.00000 -0.00106 -0.00106 -3.07452 D38 -0.97231 0.00004 0.00000 -0.00094 -0.00094 -0.97325 D39 1.12673 0.00004 0.00000 -0.00075 -0.00075 1.12598 D40 -1.10870 -0.00001 0.00000 -0.00113 -0.00113 -1.10983 D41 0.99245 0.00001 0.00000 -0.00101 -0.00101 0.99144 D42 3.09149 0.00001 0.00000 -0.00082 -0.00082 3.09067 Item Value Threshold Converged? Maximum Force 0.000448 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.082089 0.001800 NO RMS Displacement 0.024100 0.001200 NO Predicted change in Energy=-8.346993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305487 -0.133550 -0.139897 2 6 0 0.133529 0.015408 1.291383 3 6 0 1.516518 -0.172408 1.615984 4 1 0 1.731404 -0.138880 2.683800 5 1 0 1.968502 -1.049903 1.149123 6 1 0 -0.373888 0.805051 1.836443 7 6 0 -1.772329 0.172146 -0.432235 8 1 0 -2.429910 -0.547586 0.055671 9 1 0 -2.042223 1.171395 -0.079944 10 1 0 -1.962181 0.136589 -1.507232 11 1 0 0.324666 0.571672 -0.698758 12 1 0 -0.032160 -1.128247 -0.501955 13 1 0 2.110182 0.818222 1.130134 14 8 0 2.901942 1.895642 0.626235 15 6 0 4.199030 1.747513 1.100337 16 1 0 4.937569 1.752274 0.273641 17 6 0 4.614976 2.834521 2.101141 18 1 0 3.954381 2.825724 2.973577 19 1 0 5.644380 2.686936 2.448922 20 1 0 4.549817 3.825329 1.640687 21 1 0 4.334495 0.764821 1.600167 22 17 0 -1.087930 -1.546126 2.353937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504489 0.000000 3 C 2.530677 1.432933 0.000000 4 H 3.481697 2.125049 1.089739 0.000000 5 H 2.769891 2.126558 1.091900 1.800392 0.000000 6 H 2.188965 1.085402 2.139547 2.457900 3.065950 7 C 1.526610 2.574437 3.889786 4.699208 4.241216 8 H 2.173211 2.900891 4.260238 4.938688 4.560042 9 H 2.173183 2.819705 4.164926 4.857505 4.746649 10 H 2.164998 3.498418 4.685221 5.593139 4.890220 11 H 1.098526 2.075241 2.707803 3.731688 2.957426 12 H 1.093259 2.133416 2.792435 3.773333 2.595157 13 H 2.890382 2.139549 1.252931 1.863704 1.873586 14 O 3.871974 3.412010 2.678775 3.121379 3.133840 15 C 5.036591 4.423231 3.338841 3.486403 3.578152 16 H 5.587216 5.208771 4.148478 4.434503 4.175406 17 C 6.167873 5.355975 4.344818 4.182773 4.795718 18 H 6.049587 5.032550 4.095733 3.716782 4.721529 19 H 7.075171 6.232691 5.090077 4.832368 5.400512 20 H 6.512847 5.843039 5.018308 4.974584 5.538295 21 H 5.036300 4.278443 2.969788 2.960915 3.015723 22 Cl 2.970992 2.249305 3.035592 3.168248 3.322587 6 7 8 9 10 6 H 0.000000 7 C 2.739180 0.000000 8 H 3.037762 1.090174 0.000000 9 H 2.567116 1.093366 1.767368 0.000000 10 H 3.761605 1.092211 1.769048 1.764760 0.000000 11 H 2.640017 2.151289 3.067506 2.518881 2.464264 12 H 3.053281 2.173493 2.529292 3.083310 2.517017 13 H 2.582566 4.234656 4.861311 4.339526 4.899435 14 O 3.658559 5.093095 5.892669 5.046582 5.595144 15 C 4.726696 6.362994 7.092365 6.377947 6.881497 16 H 5.617041 6.929487 7.721179 7.012840 7.306743 17 C 5.392363 7.369119 8.077934 7.200098 7.972339 18 H 4.910204 7.171907 7.787976 6.929650 7.893973 19 H 6.335312 8.344628 9.021305 8.232612 8.945121 20 H 5.779556 7.590276 8.387565 7.311561 8.119255 21 H 4.714479 6.463375 7.061519 6.606860 7.049732 22 Cl 2.511112 3.344191 2.842537 3.770857 4.301682 11 12 13 14 15 11 H 0.000000 12 H 1.748080 0.000000 13 H 2.567821 3.322964 0.000000 14 O 3.186041 4.361843 1.428857 0.000000 15 C 4.430580 5.360998 2.286428 1.388939 0.000000 16 H 4.859861 5.796305 3.098410 2.070906 1.108553 17 C 5.600596 6.638939 3.358914 2.447719 1.534994 18 H 5.633971 6.603463 3.290808 2.735452 2.175182 19 H 6.533115 7.448920 4.209732 3.386636 2.188661 20 H 5.823331 7.079784 3.905787 2.732818 2.175396 21 H 4.626131 5.202912 2.274059 2.068696 1.110794 22 Cl 3.974851 3.073335 4.161220 5.545250 6.353858 16 17 18 19 20 16 H 0.000000 17 C 2.148274 0.000000 18 H 3.067345 1.094352 0.000000 19 H 2.470834 1.096543 1.774999 0.000000 20 H 2.513309 1.094516 1.769280 1.774050 0.000000 21 H 1.760236 2.147860 2.505606 2.476027 3.068341 22 Cl 7.177304 7.195631 6.702382 7.953102 7.819555 21 22 21 H 0.000000 22 Cl 5.942334 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480676 1.241588 0.408544 2 6 0 0.957356 -0.039784 -0.181123 3 6 0 -0.160328 -0.684629 0.441978 4 1 0 -0.414553 -1.651545 0.008418 5 1 0 -0.089886 -0.745414 1.529906 6 1 0 0.974986 -0.074597 -1.265823 7 6 0 2.610376 1.926012 -0.356884 8 1 0 3.515215 1.317969 -0.351496 9 1 0 2.327151 2.103543 -1.397901 10 1 0 2.844314 2.893321 0.093130 11 1 0 0.610239 1.911209 0.435125 12 1 0 1.759129 1.073919 1.452367 13 1 0 -1.145432 0.051786 0.203022 14 8 0 -2.344346 0.801782 -0.001287 15 6 0 -3.414824 0.060058 0.481489 16 1 0 -4.015838 0.639840 1.210545 17 6 0 -4.366342 -0.432212 -0.617824 18 1 0 -3.832920 -1.069615 -1.329713 19 1 0 -5.199514 -1.008846 -0.198629 20 1 0 -4.783072 0.414549 -1.172168 21 1 0 -3.064850 -0.831931 1.043394 22 17 0 2.742842 -1.403802 -0.076880 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4909334 0.5104826 0.4445649 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.3046729987 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.44D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.003405 0.000551 0.000602 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9483852. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1272 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 736. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1342 658. Error on total polarization charges = 0.02472 SCF Done: E(RB3LYP) = -772.718214013 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001037 0.000004370 -0.000001405 2 6 -0.000039087 -0.000001716 0.000000350 3 6 0.000059494 0.000024042 0.000007284 4 1 -0.000002874 -0.000015527 0.000004456 5 1 -0.000019264 -0.000009979 0.000004463 6 1 -0.000005262 0.000003736 -0.000004938 7 6 0.000001123 0.000006012 -0.000007163 8 1 0.000001804 0.000005109 -0.000011056 9 1 0.000002617 0.000006773 -0.000006978 10 1 0.000005176 0.000006866 -0.000006942 11 1 0.000011787 0.000001131 0.000001883 12 1 -0.000002751 0.000001966 -0.000000056 13 1 -0.000042570 -0.000028503 -0.000011024 14 8 -0.000118356 0.000009467 0.000065857 15 6 -0.000017085 0.000024663 -0.000000435 16 1 0.000002392 -0.000037251 0.000023537 17 6 0.000045957 -0.000027811 -0.000023982 18 1 0.000047947 -0.000004448 -0.000048009 19 1 0.000000625 -0.000009229 0.000014258 20 1 0.000058860 0.000013711 0.000008399 21 1 -0.000004714 -0.000010506 0.000006154 22 17 0.000015216 0.000037125 -0.000014652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118356 RMS 0.000026195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242672 RMS 0.000048409 Search for a saddle point. Step number 66 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 15 16 18 19 20 23 24 25 26 30 38 39 42 45 48 49 50 51 57 58 59 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03855 0.00029 0.00192 0.00246 0.00300 Eigenvalues --- 0.00399 0.00684 0.01344 0.02733 0.03016 Eigenvalues --- 0.03229 0.03716 0.03888 0.04274 0.04389 Eigenvalues --- 0.04438 0.04480 0.04487 0.05003 0.05096 Eigenvalues --- 0.05527 0.06369 0.07404 0.07670 0.08489 Eigenvalues --- 0.08635 0.10063 0.10129 0.10842 0.11152 Eigenvalues --- 0.11612 0.11957 0.11987 0.12438 0.12543 Eigenvalues --- 0.14237 0.15705 0.15813 0.17852 0.18862 Eigenvalues --- 0.21141 0.23225 0.25268 0.26518 0.27113 Eigenvalues --- 0.27801 0.29910 0.31443 0.31886 0.31928 Eigenvalues --- 0.32258 0.32611 0.32668 0.32872 0.32905 Eigenvalues --- 0.33256 0.33668 0.34160 0.36832 0.39629 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68273 0.52490 0.38013 -0.13028 0.11493 D22 D8 D2 D26 A9 1 -0.10728 0.07525 0.07464 0.07267 -0.07170 RFO step: Lambda0=5.771139568D-08 Lambda=-1.36880461D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02240347 RMS(Int)= 0.00023639 Iteration 2 RMS(Cart)= 0.00032155 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84307 0.00001 0.00000 -0.00041 -0.00041 2.84266 R2 2.88487 -0.00001 0.00000 -0.00006 -0.00006 2.88481 R3 2.07591 0.00000 0.00000 0.00016 0.00016 2.07608 R4 2.06596 0.00000 0.00000 0.00009 0.00009 2.06605 R5 2.70785 -0.00000 0.00000 -0.00018 -0.00018 2.70767 R6 2.05111 -0.00000 0.00000 -0.00000 -0.00000 2.05111 R7 4.25057 -0.00004 0.00000 0.00165 0.00165 4.25222 R8 2.05931 0.00000 0.00000 0.00001 0.00001 2.05932 R9 2.06339 0.00000 0.00000 -0.00002 -0.00002 2.06337 R10 2.36770 -0.00004 0.00000 0.00033 0.00033 2.36802 R11 2.06013 -0.00000 0.00000 -0.00014 -0.00014 2.05999 R12 2.06616 -0.00001 0.00000 0.00001 0.00001 2.06617 R13 2.06398 0.00000 0.00000 0.00003 0.00003 2.06401 R14 2.70015 -0.00000 0.00000 -0.00128 -0.00128 2.69887 R15 2.62471 0.00008 0.00000 0.00012 0.00012 2.62483 R16 2.09486 -0.00002 0.00000 0.00014 0.00014 2.09500 R17 2.90072 0.00001 0.00000 -0.00035 -0.00035 2.90037 R18 2.09910 0.00000 0.00000 -0.00002 -0.00002 2.09907 R19 2.06803 -0.00006 0.00000 -0.00014 -0.00014 2.06789 R20 2.07217 -0.00000 0.00000 -0.00001 -0.00001 2.07216 R21 2.06834 0.00001 0.00000 0.00002 0.00002 2.06835 A1 2.02944 0.00007 0.00000 0.00203 0.00203 2.03147 A2 1.82661 -0.00003 0.00000 -0.00191 -0.00191 1.82470 A3 1.90942 -0.00002 0.00000 0.00021 0.00021 1.90963 A4 1.90202 -0.00001 0.00000 -0.00045 -0.00045 1.90158 A5 1.93799 -0.00003 0.00000 0.00007 0.00006 1.93805 A6 1.84647 0.00001 0.00000 -0.00027 -0.00027 1.84620 A7 2.07620 -0.00014 0.00000 -0.00091 -0.00091 2.07529 A8 1.99693 0.00005 0.00000 -0.00005 -0.00005 1.99688 A9 1.79488 0.00005 0.00000 0.00152 0.00152 1.79640 A10 2.01839 0.00007 0.00000 0.00084 0.00084 2.01923 A11 1.90298 0.00002 0.00000 -0.00100 -0.00100 1.90198 A12 1.58477 -0.00002 0.00000 -0.00020 -0.00020 1.58456 A13 1.99134 0.00007 0.00000 0.00087 0.00087 1.99221 A14 1.99105 -0.00007 0.00000 -0.00075 -0.00075 1.99030 A15 1.83986 -0.00006 0.00000 -0.00005 -0.00005 1.83981 A16 1.94128 -0.00001 0.00000 -0.00036 -0.00036 1.94092 A17 1.83611 0.00003 0.00000 0.00104 0.00104 1.83715 A18 1.84779 0.00003 0.00000 -0.00070 -0.00070 1.84709 A19 1.94085 -0.00001 0.00000 0.00014 0.00014 1.94099 A20 1.93744 0.00001 0.00000 0.00025 0.00025 1.93769 A21 1.92727 -0.00001 0.00000 -0.00052 -0.00052 1.92676 A22 1.88627 0.00001 0.00000 -0.00012 -0.00012 1.88616 A23 1.89036 0.00000 0.00000 0.00024 0.00024 1.89060 A24 1.87966 0.00000 0.00000 0.00002 0.00002 1.87967 A25 1.89303 -0.00004 0.00000 -0.00131 -0.00131 1.89171 A26 1.94674 -0.00005 0.00000 0.00035 0.00035 1.94709 A27 1.98241 0.00024 0.00000 0.00041 0.00041 1.98282 A28 1.94103 -0.00010 0.00000 -0.00033 -0.00033 1.94070 A29 1.87827 -0.00011 0.00000 -0.00040 -0.00040 1.87787 A30 1.83187 0.00001 0.00000 -0.00025 -0.00025 1.83162 A31 1.87555 -0.00002 0.00000 0.00016 0.00016 1.87571 A32 1.92892 -0.00000 0.00000 -0.00029 -0.00029 1.92863 A33 1.94535 0.00000 0.00000 -0.00033 -0.00033 1.94502 A34 1.92904 0.00005 0.00000 0.00087 0.00087 1.92991 A35 1.88889 -0.00001 0.00000 -0.00017 -0.00017 1.88871 A36 1.88255 -0.00001 0.00000 0.00026 0.00026 1.88280 A37 1.88720 -0.00003 0.00000 -0.00034 -0.00034 1.88687 A38 3.23247 -0.00002 0.00000 0.00236 0.00236 3.23483 A39 3.17272 0.00013 0.00000 -0.00004 -0.00004 3.17268 D1 -3.07158 -0.00001 0.00000 -0.01606 -0.01606 -3.08764 D2 -0.58275 -0.00001 0.00000 -0.01591 -0.01591 -0.59867 D3 1.10752 0.00000 0.00000 -0.01542 -0.01542 1.09210 D4 -0.97253 -0.00000 0.00000 -0.01682 -0.01682 -0.98934 D5 1.51630 0.00000 0.00000 -0.01667 -0.01667 1.49963 D6 -3.07662 0.00002 0.00000 -0.01617 -0.01617 -3.09279 D7 0.99934 -0.00002 0.00000 -0.01798 -0.01798 0.98136 D8 -2.79502 -0.00001 0.00000 -0.01783 -0.01783 -2.81285 D9 -1.10475 0.00000 0.00000 -0.01733 -0.01733 -1.12208 D10 -1.14602 -0.00001 0.00000 -0.01449 -0.01449 -1.16051 D11 0.95470 -0.00000 0.00000 -0.01438 -0.01438 0.94032 D12 3.03811 -0.00000 0.00000 -0.01454 -0.01454 3.02357 D13 3.07910 -0.00001 0.00000 -0.01301 -0.01301 3.06609 D14 -1.10337 -0.00000 0.00000 -0.01290 -0.01290 -1.11627 D15 0.98004 -0.00000 0.00000 -0.01305 -0.01305 0.96699 D16 1.05194 -0.00000 0.00000 -0.01245 -0.01245 1.03949 D17 -3.13053 0.00001 0.00000 -0.01234 -0.01234 3.14032 D18 -1.04711 0.00001 0.00000 -0.01250 -0.01250 -1.05961 D19 -3.04644 0.00002 0.00000 -0.00192 -0.00192 -3.04836 D20 -0.78857 0.00002 0.00000 -0.00232 -0.00232 -0.79089 D21 1.23109 -0.00002 0.00000 -0.00359 -0.00359 1.22750 D22 0.75565 0.00002 0.00000 -0.00174 -0.00174 0.75391 D23 3.01352 0.00002 0.00000 -0.00215 -0.00215 3.01137 D24 -1.25001 -0.00002 0.00000 -0.00342 -0.00342 -1.25343 D25 -0.99818 0.00000 0.00000 -0.00131 -0.00131 -0.99949 D26 1.25969 0.00000 0.00000 -0.00172 -0.00172 1.25798 D27 -3.00384 -0.00003 0.00000 -0.00299 -0.00299 -3.00682 D28 3.02206 0.00016 0.00000 0.01679 0.01679 3.03885 D29 0.90079 0.00007 0.00000 0.01530 0.01530 0.91609 D30 -1.13344 0.00005 0.00000 0.01605 0.01605 -1.11739 D31 2.19986 -0.00012 0.00000 -0.02541 -0.02541 2.17445 D32 -1.95707 -0.00012 0.00000 -0.02537 -0.02537 -1.98243 D33 0.16133 -0.00004 0.00000 -0.02511 -0.02511 0.13622 D34 1.04476 0.00000 0.00000 -0.00605 -0.00605 1.03872 D35 -3.13715 -0.00001 0.00000 -0.00668 -0.00668 3.13935 D36 -1.03792 -0.00002 0.00000 -0.00674 -0.00674 -1.04466 D37 -3.07452 0.00002 0.00000 -0.00561 -0.00561 -3.08013 D38 -0.97325 0.00001 0.00000 -0.00625 -0.00625 -0.97949 D39 1.12598 0.00000 0.00000 -0.00630 -0.00630 1.11968 D40 -1.10983 -0.00002 0.00000 -0.00602 -0.00602 -1.11585 D41 0.99144 -0.00003 0.00000 -0.00665 -0.00665 0.98479 D42 3.09067 -0.00004 0.00000 -0.00671 -0.00671 3.08396 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.077971 0.001800 NO RMS Displacement 0.022387 0.001200 NO Predicted change in Energy=-6.865157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.305020 -0.123008 -0.140732 2 6 0 0.126665 0.018425 1.293308 3 6 0 1.509036 -0.166259 1.621892 4 1 0 1.720961 -0.137224 2.690435 5 1 0 1.964810 -1.040394 1.152447 6 1 0 -0.386543 0.802447 1.841050 7 6 0 -1.776072 0.157048 -0.437398 8 1 0 -2.421071 -0.588846 0.027293 9 1 0 -2.071230 1.141056 -0.063139 10 1 0 -1.956378 0.143725 -1.514558 11 1 0 0.313536 0.601554 -0.687859 12 1 0 -0.009842 -1.107428 -0.513695 13 1 0 2.101359 0.827817 1.141021 14 8 0 2.893502 1.908099 0.645840 15 6 0 4.193317 1.746034 1.107939 16 1 0 4.923495 1.732439 0.273850 17 6 0 4.635504 2.835986 2.093895 18 1 0 3.980363 2.848685 2.970293 19 1 0 5.664043 2.672651 2.437152 20 1 0 4.586540 3.823051 1.623479 21 1 0 4.319854 0.766083 1.615406 22 17 0 -1.091543 -1.555398 2.343243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504269 0.000000 3 C 2.529726 1.432838 0.000000 4 H 3.481423 2.125551 1.089743 0.000000 5 H 2.768762 2.125963 1.091888 1.800163 0.000000 6 H 2.188738 1.085400 2.140010 2.458863 3.065795 7 C 1.526576 2.575843 3.890647 4.700975 4.237413 8 H 2.173226 2.909043 4.262284 4.944969 4.550365 9 H 2.173333 2.816202 4.167338 4.857662 4.746156 10 H 2.164607 3.498411 4.684282 5.593185 4.887818 11 H 1.098612 2.073640 2.711772 3.733565 2.968068 12 H 1.093305 2.133411 2.784514 3.768743 2.584526 13 H 2.887493 2.139562 1.253104 1.864588 1.873229 14 O 3.869707 3.412546 2.678131 3.120668 3.132528 15 C 5.028672 4.422291 3.335623 3.487621 3.568250 16 H 5.563446 5.194875 4.132893 4.426257 4.149019 17 C 6.177215 5.376730 4.360168 4.205996 4.800547 18 H 6.072392 5.066916 4.124989 3.754846 4.742568 19 H 7.077493 6.246268 5.097857 4.848448 5.396434 20 H 6.527724 5.871514 5.038415 5.003370 5.545127 21 H 5.026327 4.271484 2.961419 2.953963 3.003984 22 Cl 2.973296 2.250180 3.035303 3.168901 3.320319 6 7 8 9 10 6 H 0.000000 7 C 2.745661 0.000000 8 H 3.060183 1.090101 0.000000 9 H 2.564910 1.093371 1.767238 0.000000 10 H 3.762765 1.092228 1.769153 1.764788 0.000000 11 H 2.631701 2.150994 3.067013 2.523578 2.458769 12 H 3.055217 2.173543 2.525000 3.083505 2.521133 13 H 2.584636 4.239788 4.868234 4.354150 4.897480 14 O 3.661924 5.103381 5.904407 5.073418 5.594789 15 C 4.733173 6.367617 7.097155 6.401717 6.874855 16 H 5.614046 6.918954 7.706608 7.027765 7.283891 17 C 5.424036 7.395434 8.111447 7.246093 7.982613 18 H 4.952994 7.210673 7.839403 6.981367 7.916791 19 H 6.361022 8.363409 9.045102 8.272345 8.948871 20 H 5.822623 7.626900 8.433224 7.373173 8.135999 21 H 4.711943 6.461055 7.056770 6.618465 7.040958 22 Cl 2.511704 3.336617 2.839981 3.744506 4.303206 11 12 13 14 15 11 H 0.000000 12 H 1.748007 0.000000 13 H 2.567549 3.307632 0.000000 14 O 3.184656 4.343654 1.428182 0.000000 15 C 4.425769 5.332775 2.284843 1.389000 0.000000 16 H 4.843089 5.746554 3.087844 2.071257 1.108625 17 C 5.604485 6.627917 3.370846 2.447940 1.534807 18 H 5.645998 6.611410 3.310710 2.732956 2.174753 19 H 6.533228 7.428962 4.216170 3.386626 2.188255 20 H 5.829141 7.071341 3.921775 2.736640 2.175869 21 H 4.624141 5.175846 2.269487 2.068511 1.110783 22 Cl 3.976715 3.087531 4.161691 5.545951 6.352572 16 17 18 19 20 16 H 0.000000 17 C 2.147864 0.000000 18 H 3.066971 1.094278 0.000000 19 H 2.472304 1.096538 1.774825 0.000000 20 H 2.511115 1.094525 1.769391 1.773837 0.000000 21 H 1.760114 2.147810 2.507629 2.473280 3.068590 22 Cl 7.160513 7.221184 6.746360 7.970142 7.854069 21 22 21 H 0.000000 22 Cl 5.933147 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.475437 1.243237 0.403328 2 6 0 0.959581 -0.039793 -0.188746 3 6 0 -0.159220 -0.687237 0.429419 4 1 0 -0.410543 -1.654430 -0.005224 5 1 0 -0.092056 -0.748648 1.517508 6 1 0 0.983229 -0.074768 -1.273325 7 6 0 2.621545 1.922162 -0.342281 8 1 0 3.529008 1.319380 -0.303750 9 1 0 2.365350 2.082585 -1.393037 10 1 0 2.838109 2.897389 0.099300 11 1 0 0.605643 1.914346 0.407955 12 1 0 1.731756 1.081495 1.453782 13 1 0 -1.144562 0.048593 0.188739 14 8 0 -2.345032 0.794278 -0.017487 15 6 0 -3.410505 0.056250 0.481917 16 1 0 -3.992910 0.634601 1.227144 17 6 0 -4.387694 -0.422260 -0.600562 18 1 0 -3.871815 -1.053237 -1.330755 19 1 0 -5.212109 -1.001919 -0.168437 20 1 0 -4.815804 0.430645 -1.136528 21 1 0 -3.054857 -0.841688 1.030607 22 17 0 2.747468 -1.401336 -0.074854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5075918 0.5087657 0.4432510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.2193853758 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.43D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000552 -0.000117 0.000171 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9451875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 742 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1262 221. Error on total polarization charges = 0.02468 SCF Done: E(RB3LYP) = -772.718216397 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027026 0.000013618 -0.000011407 2 6 -0.000024502 -0.000077935 0.000016386 3 6 0.000008079 -0.000013422 -0.000034478 4 1 -0.000047962 0.000047836 -0.000011490 5 1 0.000007639 0.000001674 -0.000001985 6 1 -0.000014681 -0.000002000 -0.000004205 7 6 0.000006474 0.000043032 -0.000011278 8 1 -0.000008752 0.000025930 0.000016233 9 1 0.000008101 0.000020103 -0.000023916 10 1 -0.000007706 -0.000016481 -0.000000171 11 1 0.000005042 -0.000006769 -0.000007623 12 1 -0.000045468 -0.000012227 0.000004453 13 1 0.000032552 0.000018106 0.000054337 14 8 0.000026734 0.000041658 0.000014461 15 6 0.000039700 -0.000049285 -0.000112090 16 1 0.000017031 -0.000034421 0.000013771 17 6 0.000026434 -0.000014166 0.000047968 18 1 -0.000055110 0.000009503 0.000043030 19 1 0.000011733 -0.000002136 -0.000014633 20 1 -0.000020459 -0.000003337 0.000003965 21 1 -0.000018865 0.000012752 0.000034364 22 17 0.000026961 -0.000002036 -0.000015693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112090 RMS 0.000029672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152650 RMS 0.000036567 Search for a saddle point. Step number 67 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 15 16 17 18 19 20 22 23 24 25 26 30 38 39 42 45 48 50 51 57 58 59 60 61 62 63 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03858 0.00091 0.00193 0.00256 0.00313 Eigenvalues --- 0.00398 0.00693 0.01345 0.02723 0.03017 Eigenvalues --- 0.03228 0.03716 0.03885 0.04272 0.04383 Eigenvalues --- 0.04447 0.04484 0.04487 0.05002 0.05101 Eigenvalues --- 0.05505 0.06333 0.07406 0.07660 0.08455 Eigenvalues --- 0.08649 0.10056 0.10124 0.10816 0.11148 Eigenvalues --- 0.11618 0.11943 0.11987 0.12444 0.12548 Eigenvalues --- 0.14237 0.15706 0.15819 0.17827 0.18869 Eigenvalues --- 0.21138 0.23238 0.25267 0.26518 0.27128 Eigenvalues --- 0.27802 0.29912 0.31443 0.31887 0.31929 Eigenvalues --- 0.32258 0.32611 0.32668 0.32870 0.32903 Eigenvalues --- 0.33257 0.33668 0.34160 0.36831 0.39648 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68286 -0.52485 -0.38015 0.13028 -0.11490 D22 D8 D2 D26 A9 1 0.10703 -0.07446 -0.07410 -0.07309 0.07148 RFO step: Lambda0=2.424972868D-09 Lambda=-9.50973154D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01507643 RMS(Int)= 0.00018547 Iteration 2 RMS(Cart)= 0.00020747 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84266 -0.00000 0.00000 0.00050 0.00050 2.84315 R2 2.88481 0.00002 0.00000 0.00004 0.00004 2.88485 R3 2.07608 -0.00000 0.00000 -0.00017 -0.00017 2.07590 R4 2.06605 -0.00000 0.00000 -0.00011 -0.00011 2.06594 R5 2.70767 0.00001 0.00000 -0.00001 -0.00001 2.70766 R6 2.05111 0.00000 0.00000 -0.00002 -0.00002 2.05109 R7 4.25222 -0.00002 0.00000 -0.00036 -0.00036 4.25187 R8 2.05932 -0.00002 0.00000 -0.00001 -0.00001 2.05930 R9 2.06337 0.00001 0.00000 0.00003 0.00003 2.06340 R10 2.36802 0.00003 0.00000 -0.00012 -0.00012 2.36790 R11 2.05999 0.00000 0.00000 0.00017 0.00017 2.06016 R12 2.06617 0.00001 0.00000 -0.00003 -0.00003 2.06614 R13 2.06401 -0.00000 0.00000 -0.00004 -0.00004 2.06397 R14 2.69887 0.00002 0.00000 0.00051 0.00051 2.69938 R15 2.62483 -0.00001 0.00000 0.00003 0.00003 2.62486 R16 2.09500 0.00000 0.00000 -0.00002 -0.00002 2.09498 R17 2.90037 0.00003 0.00000 0.00028 0.00028 2.90065 R18 2.09907 -0.00001 0.00000 -0.00003 -0.00003 2.09905 R19 2.06789 0.00006 0.00000 0.00011 0.00011 2.06800 R20 2.07216 0.00000 0.00000 -0.00002 -0.00002 2.07214 R21 2.06835 0.00000 0.00000 0.00004 0.00004 2.06839 A1 2.03147 -0.00007 0.00000 -0.00232 -0.00232 2.02915 A2 1.82470 0.00005 0.00000 0.00244 0.00244 1.82714 A3 1.90963 0.00001 0.00000 -0.00035 -0.00036 1.90927 A4 1.90158 -0.00001 0.00000 0.00055 0.00055 1.90213 A5 1.93805 0.00003 0.00000 -0.00020 -0.00020 1.93785 A6 1.84620 -0.00000 0.00000 0.00028 0.00028 1.84649 A7 2.07529 0.00015 0.00000 0.00110 0.00110 2.07638 A8 1.99688 -0.00006 0.00000 0.00041 0.00041 1.99729 A9 1.79640 -0.00004 0.00000 -0.00208 -0.00208 1.79432 A10 2.01923 -0.00007 0.00000 -0.00050 -0.00050 2.01873 A11 1.90198 -0.00005 0.00000 0.00073 0.00073 1.90271 A12 1.58456 0.00004 0.00000 -0.00033 -0.00033 1.58423 A13 1.99221 -0.00009 0.00000 -0.00076 -0.00076 1.99145 A14 1.99030 0.00003 0.00000 0.00049 0.00049 1.99080 A15 1.83981 0.00012 0.00000 0.00090 0.00090 1.84071 A16 1.94092 0.00004 0.00000 0.00032 0.00032 1.94124 A17 1.83715 -0.00005 0.00000 -0.00168 -0.00168 1.83547 A18 1.84709 -0.00004 0.00000 0.00068 0.00068 1.84777 A19 1.94099 0.00001 0.00000 -0.00040 -0.00040 1.94059 A20 1.93769 -0.00001 0.00000 -0.00018 -0.00018 1.93751 A21 1.92676 0.00001 0.00000 0.00056 0.00056 1.92732 A22 1.88616 -0.00000 0.00000 0.00028 0.00028 1.88643 A23 1.89060 -0.00001 0.00000 -0.00030 -0.00030 1.89030 A24 1.87967 -0.00000 0.00000 0.00004 0.00004 1.87972 A25 1.89171 -0.00006 0.00000 0.00003 0.00003 1.89174 A26 1.94709 0.00004 0.00000 0.00041 0.00041 1.94750 A27 1.98282 -0.00011 0.00000 -0.00002 -0.00002 1.98279 A28 1.94070 0.00003 0.00000 -0.00020 -0.00020 1.94050 A29 1.87787 0.00005 0.00000 0.00011 0.00011 1.87797 A30 1.83162 -0.00001 0.00000 0.00008 0.00008 1.83169 A31 1.87571 -0.00001 0.00000 -0.00037 -0.00037 1.87534 A32 1.92863 -0.00000 0.00000 0.00044 0.00044 1.92906 A33 1.94502 -0.00000 0.00000 -0.00006 -0.00006 1.94496 A34 1.92991 -0.00001 0.00000 -0.00028 -0.00028 1.92963 A35 1.88871 0.00002 0.00000 0.00026 0.00026 1.88897 A36 1.88280 -0.00001 0.00000 -0.00026 -0.00026 1.88254 A37 1.88687 0.00001 0.00000 -0.00010 -0.00010 1.88676 A38 3.23483 0.00006 0.00000 0.00102 0.00102 3.23585 A39 3.17268 0.00001 0.00000 -0.00025 -0.00025 3.17244 D1 -3.08764 0.00004 0.00000 0.01800 0.01800 -3.06964 D2 -0.59867 0.00003 0.00000 0.01929 0.01929 -0.57937 D3 1.09210 0.00004 0.00000 0.01803 0.01803 1.11013 D4 -0.98934 0.00002 0.00000 0.01910 0.01910 -0.97024 D5 1.49963 0.00001 0.00000 0.02040 0.02040 1.52003 D6 -3.09279 0.00002 0.00000 0.01913 0.01913 -3.07366 D7 0.98136 0.00004 0.00000 0.02048 0.02048 1.00184 D8 -2.81285 0.00004 0.00000 0.02177 0.02177 -2.79108 D9 -1.12208 0.00004 0.00000 0.02050 0.02050 -1.10158 D10 -1.16051 0.00003 0.00000 0.02099 0.02099 -1.13952 D11 0.94032 0.00002 0.00000 0.02095 0.02095 0.96127 D12 3.02357 0.00002 0.00000 0.02126 0.02126 3.04483 D13 3.06609 0.00002 0.00000 0.01894 0.01894 3.08502 D14 -1.11627 0.00001 0.00000 0.01890 0.01890 -1.09738 D15 0.96699 0.00001 0.00000 0.01920 0.01920 0.98619 D16 1.03949 0.00001 0.00000 0.01838 0.01838 1.05787 D17 3.14032 0.00001 0.00000 0.01834 0.01834 -3.12453 D18 -1.05961 0.00001 0.00000 0.01864 0.01865 -1.04096 D19 -3.04836 -0.00001 0.00000 0.00388 0.00388 -3.04448 D20 -0.79089 -0.00002 0.00000 0.00409 0.00409 -0.78680 D21 1.22750 0.00003 0.00000 0.00574 0.00574 1.23324 D22 0.75391 -0.00001 0.00000 0.00224 0.00224 0.75614 D23 3.01137 -0.00002 0.00000 0.00245 0.00245 3.01382 D24 -1.25343 0.00002 0.00000 0.00409 0.00410 -1.24933 D25 -0.99949 0.00001 0.00000 0.00244 0.00244 -0.99705 D26 1.25798 -0.00000 0.00000 0.00266 0.00266 1.26063 D27 -3.00682 0.00004 0.00000 0.00430 0.00430 -3.00252 D28 3.03885 -0.00007 0.00000 0.00549 0.00549 3.04434 D29 0.91609 -0.00000 0.00000 0.00676 0.00676 0.92284 D30 -1.11739 0.00000 0.00000 0.00703 0.00703 -1.11036 D31 2.17445 0.00001 0.00000 -0.00327 -0.00327 2.17117 D32 -1.98243 0.00004 0.00000 -0.00284 -0.00284 -1.98528 D33 0.13622 -0.00003 0.00000 -0.00350 -0.00350 0.13272 D34 1.03872 -0.00003 0.00000 0.00676 0.00676 1.04548 D35 3.13935 -0.00001 0.00000 0.00734 0.00734 -3.13649 D36 -1.04466 -0.00001 0.00000 0.00698 0.00698 -1.03768 D37 -3.08013 -0.00001 0.00000 0.00735 0.00735 -3.07278 D38 -0.97949 0.00002 0.00000 0.00793 0.00793 -0.97156 D39 1.11968 0.00001 0.00000 0.00757 0.00757 1.12725 D40 -1.11585 0.00001 0.00000 0.00731 0.00731 -1.10854 D41 0.98479 0.00003 0.00000 0.00789 0.00789 0.99268 D42 3.08396 0.00003 0.00000 0.00753 0.00753 3.09149 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.063245 0.001800 NO RMS Displacement 0.015082 0.001200 NO Predicted change in Energy=-4.790660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306447 -0.133514 -0.142313 2 6 0 0.127329 0.012041 1.290960 3 6 0 1.510482 -0.167544 1.619044 4 1 0 1.721647 -0.139253 2.687751 5 1 0 1.970270 -1.038830 1.148185 6 1 0 -0.387969 0.794631 1.838765 7 6 0 -1.773972 0.165913 -0.437635 8 1 0 -2.429350 -0.555378 0.050966 9 1 0 -2.048282 1.164914 -0.088103 10 1 0 -1.962087 0.127018 -1.512817 11 1 0 0.321817 0.576703 -0.696952 12 1 0 -0.027336 -1.125595 -0.507096 13 1 0 2.099318 0.830376 1.142037 14 8 0 2.888869 1.915146 0.651772 15 6 0 4.190352 1.751323 1.108568 16 1 0 4.917858 1.740936 0.272116 17 6 0 4.635868 2.837235 2.097712 18 1 0 3.988227 2.841854 2.979818 19 1 0 5.668152 2.676736 2.430890 20 1 0 4.578219 3.826886 1.633708 21 1 0 4.318453 0.769471 1.611921 22 17 0 -1.086135 -1.564525 2.341867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504533 0.000000 3 C 2.530764 1.432830 0.000000 4 H 3.481732 2.125033 1.089737 0.000000 5 H 2.769192 2.126299 1.091903 1.800366 0.000000 6 H 2.189240 1.085389 2.139667 2.458331 3.065905 7 C 1.526597 2.574230 3.889571 4.698991 4.240941 8 H 2.173027 2.897613 4.258118 4.935238 4.560074 9 H 2.173210 2.822094 4.165885 4.859895 4.746963 10 H 2.165018 3.498578 4.685516 5.593350 4.889128 11 H 1.098521 2.075684 2.707520 3.732068 2.954975 12 H 1.093249 2.133340 2.793423 3.773441 2.595749 13 H 2.892464 2.140231 1.253039 1.863343 1.873665 14 O 3.877838 3.414158 2.678276 3.119002 3.133085 15 C 5.033738 4.423407 3.335317 3.487493 3.565850 16 H 5.565849 5.193870 4.131189 4.425627 4.145222 17 C 6.186238 5.381403 4.361864 4.207174 4.799051 18 H 6.086439 5.076082 4.128849 3.756286 4.742018 19 H 7.086234 6.253060 5.102473 4.854964 5.396766 20 H 6.534446 5.872047 5.036536 5.000127 5.541869 21 H 5.028163 4.271093 2.960194 2.954081 2.999827 22 Cl 2.971002 2.249991 3.035861 3.167755 3.323078 6 7 8 9 10 6 H 0.000000 7 C 2.738301 0.000000 8 H 3.030841 1.090189 0.000000 9 H 2.570325 1.093354 1.767472 0.000000 10 H 3.762534 1.092207 1.769015 1.764786 0.000000 11 H 2.642187 2.151354 3.067558 2.516756 2.466591 12 H 3.052931 2.173373 2.531057 3.083214 2.514712 13 H 2.583274 4.235475 4.859999 4.339095 4.902854 14 O 3.660898 5.097912 5.894737 5.048339 5.604875 15 C 4.733864 6.362187 7.089419 6.379377 6.882045 16 H 5.612636 6.911225 7.700873 6.999190 7.288646 17 C 5.429385 7.392564 8.100390 7.228576 7.994637 18 H 4.964293 7.214054 7.829729 6.975937 7.934755 19 H 6.369421 8.361691 9.037707 8.256772 8.959600 20 H 5.822340 7.618629 8.415185 7.345832 8.146487 21 H 4.711953 6.456206 7.051571 6.601649 7.044283 22 Cl 2.511208 3.345619 2.840921 3.778930 4.299674 11 12 13 14 15 11 H 0.000000 12 H 1.748076 0.000000 13 H 2.570164 3.326878 0.000000 14 O 3.193782 4.369592 1.428453 0.000000 15 C 4.427776 5.354990 2.285101 1.389014 0.000000 16 H 4.839228 5.768805 3.087078 2.071541 1.108614 17 C 5.615264 6.650903 3.372667 2.448060 1.534958 18 H 5.664990 6.635055 3.315337 2.736270 2.175245 19 H 6.540400 7.451715 4.219806 3.386693 2.188336 20 H 5.840601 7.093747 3.919919 2.733651 2.175816 21 H 4.619649 5.193013 2.269154 2.068373 1.110768 22 Cl 3.975124 3.070880 4.162001 5.546638 6.352731 16 17 18 19 20 16 H 0.000000 17 C 2.148067 0.000000 18 H 3.067228 1.094336 0.000000 19 H 2.469609 1.096529 1.775031 0.000000 20 H 2.514055 1.094547 1.769292 1.773781 0.000000 21 H 1.760144 2.147648 2.504987 2.475895 3.068507 22 Cl 7.159460 7.223325 6.750726 7.976002 7.851988 21 22 21 H 0.000000 22 Cl 5.932110 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482361 1.239983 0.411923 2 6 0 0.961892 -0.038846 -0.185847 3 6 0 -0.158835 -0.686403 0.428679 4 1 0 -0.409700 -1.652305 -0.009075 5 1 0 -0.094495 -0.750287 1.516811 6 1 0 0.986088 -0.069927 -1.270522 7 6 0 2.614109 1.928638 -0.346629 8 1 0 3.517178 1.317918 -0.346689 9 1 0 2.331690 2.116989 -1.385949 10 1 0 2.850726 2.890859 0.112782 11 1 0 0.611620 1.909160 0.439490 12 1 0 1.757937 1.067038 1.455638 13 1 0 -1.143904 0.049116 0.186278 14 8 0 -2.345189 0.793487 -0.021812 15 6 0 -3.409861 0.056827 0.481342 16 1 0 -3.990226 0.636203 1.227347 17 6 0 -4.389921 -0.423021 -0.598160 18 1 0 -3.877935 -1.061145 -1.324962 19 1 0 -5.217553 -0.995224 -0.162286 20 1 0 -4.813336 0.429115 -1.139101 21 1 0 -3.053189 -0.840668 1.030063 22 17 0 2.747538 -1.403400 -0.076657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5012034 0.5087078 0.4430780 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.1406701697 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.44D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000653 -0.000244 -0.000047 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9483852. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1324 689. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1381 351. Error on total polarization charges = 0.02470 SCF Done: E(RB3LYP) = -772.718219435 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007549 0.000005551 -0.000000006 2 6 -0.000002433 0.000022583 -0.000017973 3 6 -0.000020167 0.000002680 0.000010931 4 1 -0.000009418 -0.000006766 0.000007106 5 1 -0.000001660 0.000001088 0.000001387 6 1 0.000006464 0.000013724 -0.000005952 7 6 -0.000001697 -0.000002709 -0.000004336 8 1 -0.000002244 0.000001321 -0.000024723 9 1 -0.000002182 0.000003688 0.000008182 10 1 0.000008114 0.000028954 -0.000009366 11 1 -0.000001317 -0.000003939 -0.000018834 12 1 0.000007957 0.000001021 0.000010121 13 1 0.000008907 -0.000009218 -0.000024265 14 8 0.000058973 -0.000012513 0.000054043 15 6 0.000015316 -0.000012247 0.000002904 16 1 -0.000005171 -0.000000721 -0.000010800 17 6 -0.000020530 0.000011161 -0.000008591 18 1 -0.000056228 0.000004072 0.000009576 19 1 -0.000004543 -0.000027110 0.000028789 20 1 0.000014625 -0.000018993 -0.000012851 21 1 0.000018321 -0.000006343 0.000004244 22 17 -0.000003535 0.000004715 0.000000414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058973 RMS 0.000016818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159686 RMS 0.000027266 Search for a saddle point. Step number 68 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 15 16 17 18 19 20 22 23 24 25 26 30 38 39 42 45 47 48 50 51 57 58 59 60 61 62 63 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03859 0.00140 0.00167 0.00316 0.00397 Eigenvalues --- 0.00543 0.00715 0.01356 0.02754 0.03015 Eigenvalues --- 0.03225 0.03716 0.03888 0.04271 0.04373 Eigenvalues --- 0.04455 0.04487 0.04490 0.04999 0.05102 Eigenvalues --- 0.05528 0.06305 0.07404 0.07638 0.08504 Eigenvalues --- 0.08686 0.10044 0.10120 0.10797 0.11167 Eigenvalues --- 0.11637 0.11939 0.11987 0.12479 0.12570 Eigenvalues --- 0.14239 0.15707 0.15831 0.17815 0.18867 Eigenvalues --- 0.21136 0.23310 0.25300 0.26521 0.27152 Eigenvalues --- 0.27804 0.29913 0.31445 0.31889 0.31935 Eigenvalues --- 0.32258 0.32611 0.32668 0.32871 0.32903 Eigenvalues --- 0.33257 0.33668 0.34160 0.36833 0.39698 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68264 -0.52506 -0.37981 0.13023 -0.11610 D22 D8 D2 D26 A9 1 0.10605 -0.07592 -0.07556 -0.07417 0.07140 RFO step: Lambda0=2.418175184D-09 Lambda=-3.37050643D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00798232 RMS(Int)= 0.00003055 Iteration 2 RMS(Cart)= 0.00004337 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84315 -0.00001 0.00000 -0.00019 -0.00019 2.84297 R2 2.88485 0.00001 0.00000 0.00003 0.00003 2.88488 R3 2.07590 0.00000 0.00000 0.00007 0.00007 2.07597 R4 2.06594 -0.00000 0.00000 0.00002 0.00002 2.06597 R5 2.70766 0.00000 0.00000 -0.00001 -0.00001 2.70765 R6 2.05109 0.00000 0.00000 0.00001 0.00001 2.05110 R7 4.25187 0.00000 0.00000 0.00021 0.00021 4.25208 R8 2.05930 0.00000 0.00000 0.00001 0.00001 2.05931 R9 2.06340 0.00000 0.00000 -0.00002 -0.00002 2.06338 R10 2.36790 -0.00000 0.00000 -0.00005 -0.00005 2.36786 R11 2.06016 -0.00000 0.00000 -0.00006 -0.00006 2.06010 R12 2.06614 0.00000 0.00000 0.00002 0.00002 2.06616 R13 2.06397 -0.00000 0.00000 0.00000 0.00000 2.06398 R14 2.69938 -0.00001 0.00000 0.00006 0.00006 2.69944 R15 2.62486 -0.00006 0.00000 -0.00006 -0.00006 2.62479 R16 2.09498 0.00001 0.00000 0.00003 0.00003 2.09500 R17 2.90065 -0.00003 0.00000 -0.00010 -0.00010 2.90055 R18 2.09905 0.00000 0.00000 0.00000 0.00000 2.09905 R19 2.06800 0.00004 0.00000 0.00005 0.00005 2.06805 R20 2.07214 0.00000 0.00000 0.00001 0.00001 2.07215 R21 2.06839 -0.00000 0.00000 -0.00003 -0.00003 2.06837 A1 2.02915 -0.00003 0.00000 0.00056 0.00056 2.02971 A2 1.82714 0.00001 0.00000 -0.00062 -0.00062 1.82652 A3 1.90927 0.00001 0.00000 0.00016 0.00016 1.90943 A4 1.90213 0.00001 0.00000 -0.00029 -0.00029 1.90184 A5 1.93785 0.00001 0.00000 0.00015 0.00015 1.93800 A6 1.84649 -0.00001 0.00000 -0.00006 -0.00006 1.84643 A7 2.07638 0.00007 0.00000 0.00005 0.00005 2.07644 A8 1.99729 -0.00003 0.00000 -0.00024 -0.00024 1.99704 A9 1.79432 -0.00000 0.00000 0.00066 0.00066 1.79498 A10 2.01873 -0.00003 0.00000 -0.00006 -0.00006 2.01867 A11 1.90271 -0.00004 0.00000 -0.00043 -0.00043 1.90228 A12 1.58423 0.00001 0.00000 0.00014 0.00014 1.58438 A13 1.99145 -0.00004 0.00000 -0.00013 -0.00014 1.99132 A14 1.99080 0.00003 0.00000 0.00009 0.00009 1.99089 A15 1.84071 0.00003 0.00000 0.00008 0.00008 1.84079 A16 1.94124 0.00000 0.00000 -0.00003 -0.00003 1.94120 A17 1.83547 0.00000 0.00000 -0.00013 -0.00013 1.83535 A18 1.84777 -0.00002 0.00000 0.00014 0.00014 1.84791 A19 1.94059 0.00000 0.00000 0.00015 0.00015 1.94074 A20 1.93751 -0.00000 0.00000 0.00000 0.00000 1.93751 A21 1.92732 0.00001 0.00000 -0.00012 -0.00012 1.92720 A22 1.88643 -0.00000 0.00000 -0.00012 -0.00012 1.88632 A23 1.89030 -0.00000 0.00000 0.00010 0.00010 1.89040 A24 1.87972 -0.00000 0.00000 -0.00002 -0.00002 1.87970 A25 1.89174 0.00003 0.00000 -0.00012 -0.00012 1.89162 A26 1.94750 0.00005 0.00000 0.00004 0.00004 1.94754 A27 1.98279 -0.00016 0.00000 -0.00054 -0.00054 1.98225 A28 1.94050 0.00005 0.00000 0.00013 0.00013 1.94063 A29 1.87797 0.00006 0.00000 0.00025 0.00025 1.87822 A30 1.83169 -0.00001 0.00000 0.00007 0.00007 1.83177 A31 1.87534 0.00003 0.00000 0.00010 0.00010 1.87544 A32 1.92906 -0.00003 0.00000 -0.00042 -0.00042 1.92865 A33 1.94496 0.00001 0.00000 0.00024 0.00024 1.94520 A34 1.92963 -0.00002 0.00000 -0.00009 -0.00009 1.92955 A35 1.88897 0.00002 0.00000 0.00009 0.00009 1.88907 A36 1.88254 0.00002 0.00000 0.00003 0.00003 1.88258 A37 1.88676 0.00001 0.00000 0.00015 0.00015 1.88691 A38 3.23585 0.00001 0.00000 0.00033 0.00033 3.23618 A39 3.17244 -0.00003 0.00000 -0.00093 -0.00093 3.17150 D1 -3.06964 -0.00001 0.00000 -0.00559 -0.00559 -3.07522 D2 -0.57937 -0.00000 0.00000 -0.00599 -0.00599 -0.58536 D3 1.11013 0.00000 0.00000 -0.00557 -0.00557 1.10456 D4 -0.97024 -0.00001 0.00000 -0.00608 -0.00608 -0.97632 D5 1.52003 -0.00001 0.00000 -0.00648 -0.00648 1.51355 D6 -3.07366 -0.00000 0.00000 -0.00606 -0.00606 -3.07972 D7 1.00184 -0.00001 0.00000 -0.00638 -0.00638 0.99546 D8 -2.79108 -0.00001 0.00000 -0.00678 -0.00678 -2.79786 D9 -1.10158 -0.00000 0.00000 -0.00637 -0.00637 -1.10795 D10 -1.13952 -0.00001 0.00000 -0.00662 -0.00662 -1.14613 D11 0.96127 -0.00001 0.00000 -0.00667 -0.00667 0.95460 D12 3.04483 -0.00002 0.00000 -0.00676 -0.00676 3.03807 D13 3.08502 -0.00001 0.00000 -0.00596 -0.00596 3.07907 D14 -1.09738 -0.00001 0.00000 -0.00601 -0.00601 -1.10338 D15 0.98619 -0.00001 0.00000 -0.00610 -0.00610 0.98009 D16 1.05787 -0.00001 0.00000 -0.00579 -0.00579 1.05208 D17 -3.12453 -0.00001 0.00000 -0.00584 -0.00584 -3.13037 D18 -1.04096 -0.00002 0.00000 -0.00594 -0.00594 -1.04690 D19 -3.04448 -0.00001 0.00000 -0.00054 -0.00054 -3.04502 D20 -0.78680 -0.00001 0.00000 -0.00063 -0.00063 -0.78743 D21 1.23324 -0.00000 0.00000 -0.00036 -0.00036 1.23287 D22 0.75614 -0.00001 0.00000 -0.00007 -0.00007 0.75607 D23 3.01382 -0.00002 0.00000 -0.00016 -0.00016 3.01366 D24 -1.24933 -0.00001 0.00000 0.00011 0.00011 -1.24922 D25 -0.99705 0.00001 0.00000 0.00002 0.00002 -0.99702 D26 1.26063 0.00000 0.00000 -0.00007 -0.00007 1.26057 D27 -3.00252 0.00001 0.00000 0.00020 0.00020 -3.00232 D28 3.04434 -0.00008 0.00000 -0.01091 -0.01091 3.03343 D29 0.92284 -0.00004 0.00000 -0.01049 -0.01049 0.91235 D30 -1.11036 -0.00004 0.00000 -0.01044 -0.01044 -1.12080 D31 2.17117 0.00002 0.00000 -0.00159 -0.00159 2.16959 D32 -1.98528 0.00002 0.00000 -0.00163 -0.00163 -1.98691 D33 0.13272 -0.00002 0.00000 -0.00179 -0.00179 0.13093 D34 1.04548 -0.00003 0.00000 -0.00327 -0.00327 1.04221 D35 -3.13649 -0.00002 0.00000 -0.00327 -0.00327 -3.13976 D36 -1.03768 -0.00002 0.00000 -0.00299 -0.00299 -1.04067 D37 -3.07278 -0.00003 0.00000 -0.00340 -0.00340 -3.07618 D38 -0.97156 -0.00003 0.00000 -0.00340 -0.00340 -0.97497 D39 1.12725 -0.00002 0.00000 -0.00312 -0.00312 1.12413 D40 -1.10854 -0.00001 0.00000 -0.00315 -0.00315 -1.11169 D41 0.99268 -0.00000 0.00000 -0.00316 -0.00316 0.98952 D42 3.09149 0.00001 0.00000 -0.00287 -0.00287 3.08862 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.022300 0.001800 NO RMS Displacement 0.007981 0.001200 NO Predicted change in Energy=-1.684041D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307787 -0.130654 -0.142875 2 6 0 0.129448 0.012898 1.289445 3 6 0 1.512742 -0.170930 1.614558 4 1 0 1.726150 -0.143230 2.682839 5 1 0 1.968894 -1.043662 1.142866 6 1 0 -0.382228 0.797061 1.838408 7 6 0 -1.776684 0.165757 -0.434474 8 1 0 -2.429064 -0.561929 0.048560 9 1 0 -2.054424 1.160766 -0.076341 10 1 0 -1.965421 0.135251 -1.509820 11 1 0 0.317285 0.582790 -0.697050 12 1 0 -0.026659 -1.120977 -0.510910 13 1 0 2.103659 0.825209 1.136467 14 8 0 2.895438 1.908266 0.645915 15 6 0 4.194000 1.747771 1.112013 16 1 0 4.926856 1.732204 0.280308 17 6 0 4.632204 2.840517 2.096803 18 1 0 3.976426 2.852410 2.972841 19 1 0 5.661207 2.681331 2.440602 20 1 0 4.579867 3.826661 1.624807 21 1 0 4.319229 0.769337 1.622695 22 17 0 -1.085852 -1.560307 2.343505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504434 0.000000 3 C 2.530715 1.432827 0.000000 4 H 3.481626 2.124942 1.089741 0.000000 5 H 2.769474 2.126350 1.091893 1.800339 0.000000 6 H 2.188991 1.085396 2.139632 2.458143 3.065912 7 C 1.526613 2.574607 3.890014 4.699251 4.240289 8 H 2.173122 2.901069 4.259467 4.937665 4.557588 9 H 2.173232 2.819977 4.166200 4.858623 4.746900 10 H 2.164947 3.498475 4.685413 5.593177 4.889316 11 H 1.098557 2.075144 2.709380 3.733049 2.959468 12 H 1.093262 2.133382 2.791049 3.772050 2.592910 13 H 2.892311 2.140272 1.253015 1.863237 1.873735 14 O 3.878148 3.414272 2.678278 3.118482 3.133580 15 C 5.036796 4.422879 3.335133 3.483341 3.569895 16 H 5.572325 5.195142 4.130172 4.419720 4.147165 17 C 6.184458 5.377924 4.362616 4.206106 4.805212 18 H 6.079543 5.069112 4.129802 3.757885 4.749566 19 H 7.085937 6.248685 5.101716 4.849896 5.403042 20 H 6.532549 5.870561 5.038660 5.002316 5.547026 21 H 5.033537 4.270541 2.959821 2.946310 3.006871 22 Cl 2.971764 2.250104 3.035527 3.167114 3.322639 6 7 8 9 10 6 H 0.000000 7 C 2.740264 0.000000 8 H 3.039728 1.090160 0.000000 9 H 2.568031 1.093363 1.767381 0.000000 10 H 3.762330 1.092209 1.769060 1.764785 0.000000 11 H 2.638898 2.151178 3.067368 2.518798 2.464068 12 H 3.053620 2.173503 2.529247 3.083348 2.516889 13 H 2.583244 4.237900 4.863463 4.344325 4.902682 14 O 3.660589 5.102186 5.899916 5.057820 5.605241 15 C 4.730049 6.367375 7.094408 6.387454 6.885688 16 H 5.611465 6.921135 7.708846 7.013702 7.297828 17 C 5.420978 7.391586 8.101446 7.228769 7.990922 18 H 4.950683 7.205982 7.825563 6.966371 7.923557 19 H 6.358948 8.361602 9.038422 8.257002 8.958449 20 H 5.817773 7.618963 8.418396 7.349470 8.142063 21 H 4.706485 6.461920 7.056176 6.607828 7.050641 22 Cl 2.511453 3.342711 2.840378 3.768027 4.300775 11 12 13 14 15 11 H 0.000000 12 H 1.748075 0.000000 13 H 2.571320 3.322611 0.000000 14 O 3.194889 4.364998 1.428484 0.000000 15 C 4.433826 5.355143 2.285004 1.388982 0.000000 16 H 4.850209 5.770960 3.086436 2.071552 1.108627 17 C 5.614399 6.648203 3.373018 2.447554 1.534903 18 H 5.657614 6.629405 3.314977 2.733959 2.174914 19 H 6.542648 7.451227 4.219254 3.386445 2.188465 20 H 5.838093 7.089463 3.921581 2.734186 2.175692 21 H 4.629425 5.197336 2.268984 2.068439 1.110771 22 Cl 3.975756 3.076131 4.161804 5.546484 6.351126 16 17 18 19 20 16 H 0.000000 17 C 2.148216 0.000000 18 H 3.067233 1.094363 0.000000 19 H 2.471232 1.096533 1.775115 0.000000 20 H 2.512933 1.094532 1.769323 1.773866 0.000000 21 H 1.760206 2.147677 2.505914 2.474995 3.068415 22 Cl 7.158915 7.219715 6.744983 7.970177 7.850881 21 22 21 H 0.000000 22 Cl 5.929731 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482776 1.241672 0.409778 2 6 0 0.960557 -0.038059 -0.184274 3 6 0 -0.158630 -0.684386 0.434332 4 1 0 -0.410987 -1.650771 -0.001502 5 1 0 -0.091238 -0.746962 1.522345 6 1 0 0.981610 -0.070692 -1.268976 7 6 0 2.617768 1.925439 -0.348380 8 1 0 3.521602 1.315981 -0.338638 9 1 0 2.340722 2.104802 -1.390741 10 1 0 2.850579 2.891764 0.104318 11 1 0 0.613275 1.912708 0.432269 12 1 0 1.755048 1.072344 1.454966 13 1 0 -1.144201 0.050982 0.193648 14 8 0 -2.346215 0.794568 -0.013262 15 6 0 -3.411053 0.052275 0.481097 16 1 0 -3.994134 0.624596 1.230442 17 6 0 -4.387270 -0.419550 -0.605324 18 1 0 -3.871172 -1.047955 -1.337703 19 1 0 -5.213726 -0.999433 -0.177432 20 1 0 -4.812507 0.436813 -1.138067 21 1 0 -3.054604 -0.849384 1.023100 22 17 0 2.745562 -1.403864 -0.077960 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5006694 0.5087492 0.4432412 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.1551456212 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.43D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000212 0.000069 0.000142 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9451875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 476 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1455 835. Error on total polarization charges = 0.02470 SCF Done: E(RB3LYP) = -772.718220485 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000518 0.000011394 -0.000002379 2 6 -0.000016251 0.000001306 0.000004469 3 6 0.000000746 0.000017104 0.000002352 4 1 -0.000002316 -0.000003701 0.000001842 5 1 -0.000009757 -0.000002208 -0.000000570 6 1 -0.000006551 0.000002869 -0.000003298 7 6 0.000002670 0.000010173 -0.000007764 8 1 0.000000868 0.000005157 -0.000013302 9 1 0.000001726 0.000006960 -0.000004621 10 1 0.000006519 0.000013488 -0.000009012 11 1 0.000011309 -0.000005280 -0.000013918 12 1 -0.000009282 -0.000002987 0.000004694 13 1 0.000002455 -0.000003707 -0.000002379 14 8 -0.000011913 -0.000009578 0.000002390 15 6 0.000000873 -0.000000928 0.000017377 16 1 -0.000001543 -0.000003185 -0.000001419 17 6 0.000008590 -0.000021519 0.000010646 18 1 0.000000073 -0.000000433 -0.000000394 19 1 -0.000002235 -0.000015056 0.000015883 20 1 0.000020869 -0.000005010 0.000005316 21 1 0.000005770 -0.000005930 0.000003327 22 17 -0.000002104 0.000011072 -0.000009241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021519 RMS 0.000008370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041975 RMS 0.000008846 Search for a saddle point. Step number 69 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 15 16 18 19 20 22 23 24 25 26 30 38 39 42 45 48 49 50 51 57 58 59 60 61 62 63 64 65 66 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03859 0.00113 0.00191 0.00286 0.00361 Eigenvalues --- 0.00491 0.00669 0.01364 0.02763 0.03015 Eigenvalues --- 0.03213 0.03715 0.03886 0.04272 0.04375 Eigenvalues --- 0.04456 0.04486 0.04488 0.04992 0.05100 Eigenvalues --- 0.05532 0.06268 0.07403 0.07597 0.08495 Eigenvalues --- 0.08669 0.10047 0.10117 0.10807 0.11152 Eigenvalues --- 0.11642 0.11928 0.11987 0.12467 0.12579 Eigenvalues --- 0.14239 0.15707 0.15839 0.17833 0.18867 Eigenvalues --- 0.21133 0.23291 0.25291 0.26522 0.27164 Eigenvalues --- 0.27805 0.29913 0.31445 0.31889 0.31941 Eigenvalues --- 0.32258 0.32611 0.32668 0.32875 0.32904 Eigenvalues --- 0.33257 0.33668 0.34161 0.36832 0.39701 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68330 -0.52420 -0.38008 0.13019 -0.11624 D22 D8 D2 D26 A9 1 0.10551 -0.07631 -0.07614 -0.07446 0.07123 RFO step: Lambda0=1.124620633D-09 Lambda=-2.69525189D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00213081 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84297 0.00000 0.00000 -0.00001 -0.00001 2.84296 R2 2.88488 -0.00000 0.00000 0.00001 0.00001 2.88489 R3 2.07597 0.00001 0.00000 0.00000 0.00000 2.07598 R4 2.06597 0.00000 0.00000 0.00000 0.00000 2.06597 R5 2.70765 0.00000 0.00000 -0.00000 -0.00000 2.70765 R6 2.05110 0.00000 0.00000 -0.00000 -0.00000 2.05110 R7 4.25208 -0.00001 0.00000 0.00009 0.00009 4.25217 R8 2.05931 0.00000 0.00000 0.00001 0.00001 2.05932 R9 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R10 2.36786 -0.00000 0.00000 -0.00006 -0.00006 2.36780 R11 2.06010 0.00000 0.00000 -0.00000 -0.00000 2.06010 R12 2.06616 -0.00000 0.00000 0.00000 0.00000 2.06616 R13 2.06398 0.00000 0.00000 -0.00000 -0.00000 2.06398 R14 2.69944 -0.00000 0.00000 0.00008 0.00008 2.69952 R15 2.62479 0.00001 0.00000 0.00000 0.00000 2.62480 R16 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 R17 2.90055 0.00000 0.00000 0.00002 0.00002 2.90056 R18 2.09905 -0.00000 0.00000 -0.00001 -0.00001 2.09905 R19 2.06805 -0.00000 0.00000 -0.00001 -0.00001 2.06804 R20 2.07215 -0.00000 0.00000 -0.00000 -0.00000 2.07215 R21 2.06837 0.00000 0.00000 0.00001 0.00001 2.06838 A1 2.02971 0.00001 0.00000 0.00004 0.00004 2.02974 A2 1.82652 -0.00000 0.00000 0.00004 0.00004 1.82656 A3 1.90943 -0.00000 0.00000 -0.00003 -0.00003 1.90940 A4 1.90184 -0.00000 0.00000 0.00003 0.00003 1.90187 A5 1.93800 -0.00001 0.00000 -0.00006 -0.00006 1.93794 A6 1.84643 0.00000 0.00000 -0.00002 -0.00002 1.84641 A7 2.07644 -0.00002 0.00000 -0.00000 -0.00000 2.07643 A8 1.99704 0.00001 0.00000 0.00003 0.00003 1.99707 A9 1.79498 0.00000 0.00000 -0.00002 -0.00002 1.79495 A10 2.01867 0.00001 0.00000 0.00007 0.00007 2.01874 A11 1.90228 0.00000 0.00000 -0.00003 -0.00003 1.90225 A12 1.58438 -0.00000 0.00000 -0.00009 -0.00009 1.58429 A13 1.99132 0.00001 0.00000 0.00003 0.00003 1.99135 A14 1.99089 -0.00002 0.00000 -0.00002 -0.00002 1.99087 A15 1.84079 0.00002 0.00000 0.00012 0.00012 1.84090 A16 1.94120 0.00000 0.00000 -0.00005 -0.00005 1.94115 A17 1.83535 -0.00001 0.00000 -0.00008 -0.00008 1.83527 A18 1.84791 -0.00000 0.00000 0.00001 0.00001 1.84792 A19 1.94074 -0.00000 0.00000 -0.00000 -0.00000 1.94074 A20 1.93751 0.00000 0.00000 0.00002 0.00002 1.93753 A21 1.92720 -0.00000 0.00000 -0.00001 -0.00001 1.92719 A22 1.88632 0.00000 0.00000 -0.00002 -0.00002 1.88630 A23 1.89040 0.00000 0.00000 0.00001 0.00001 1.89041 A24 1.87970 0.00000 0.00000 0.00000 0.00000 1.87971 A25 1.89162 -0.00002 0.00000 0.00007 0.00007 1.89169 A26 1.94754 -0.00002 0.00000 -0.00008 -0.00008 1.94746 A27 1.98225 0.00004 0.00000 0.00008 0.00008 1.98233 A28 1.94063 -0.00001 0.00000 0.00003 0.00003 1.94066 A29 1.87822 -0.00001 0.00000 -0.00004 -0.00004 1.87818 A30 1.83177 0.00000 0.00000 0.00000 0.00000 1.83177 A31 1.87544 -0.00001 0.00000 0.00001 0.00001 1.87545 A32 1.92865 0.00000 0.00000 -0.00002 -0.00002 1.92863 A33 1.94520 -0.00000 0.00000 -0.00004 -0.00004 1.94516 A34 1.92955 0.00001 0.00000 0.00008 0.00008 1.92962 A35 1.88907 -0.00000 0.00000 -0.00001 -0.00001 1.88906 A36 1.88258 -0.00000 0.00000 0.00000 0.00000 1.88258 A37 1.88691 -0.00000 0.00000 -0.00002 -0.00002 1.88689 A38 3.23618 0.00003 0.00000 0.00014 0.00014 3.23632 A39 3.17150 -0.00001 0.00000 0.00000 0.00000 3.17150 D1 -3.07522 -0.00000 0.00000 -0.00032 -0.00032 -3.07555 D2 -0.58536 0.00000 0.00000 -0.00016 -0.00016 -0.58551 D3 1.10456 0.00000 0.00000 -0.00026 -0.00026 1.10430 D4 -0.97632 0.00000 0.00000 -0.00023 -0.00023 -0.97655 D5 1.51355 0.00001 0.00000 -0.00007 -0.00007 1.51348 D6 -3.07972 0.00001 0.00000 -0.00017 -0.00017 -3.07989 D7 0.99546 0.00000 0.00000 -0.00025 -0.00025 0.99521 D8 -2.79786 0.00000 0.00000 -0.00008 -0.00008 -2.79794 D9 -1.10795 0.00001 0.00000 -0.00019 -0.00019 -1.10813 D10 -1.14613 -0.00000 0.00000 -0.00180 -0.00180 -1.14793 D11 0.95460 -0.00000 0.00000 -0.00181 -0.00181 0.95279 D12 3.03807 0.00000 0.00000 -0.00180 -0.00180 3.03627 D13 3.07907 -0.00001 0.00000 -0.00190 -0.00190 3.07717 D14 -1.10338 -0.00001 0.00000 -0.00191 -0.00191 -1.10529 D15 0.98009 -0.00001 0.00000 -0.00190 -0.00190 0.97819 D16 1.05208 -0.00000 0.00000 -0.00186 -0.00186 1.05022 D17 -3.13037 -0.00000 0.00000 -0.00187 -0.00187 -3.13224 D18 -1.04690 -0.00000 0.00000 -0.00186 -0.00186 -1.04876 D19 -3.04502 0.00001 0.00000 0.00012 0.00012 -3.04490 D20 -0.78743 0.00000 0.00000 0.00006 0.00006 -0.78737 D21 1.23287 0.00000 0.00000 0.00013 0.00013 1.23300 D22 0.75607 0.00001 0.00000 -0.00003 -0.00003 0.75604 D23 3.01366 0.00000 0.00000 -0.00010 -0.00010 3.01357 D24 -1.24922 0.00000 0.00000 -0.00003 -0.00003 -1.24925 D25 -0.99702 0.00000 0.00000 0.00006 0.00006 -0.99696 D26 1.26057 -0.00000 0.00000 -0.00000 -0.00000 1.26056 D27 -3.00232 -0.00000 0.00000 0.00007 0.00007 -3.00225 D28 3.03343 0.00002 0.00000 0.00270 0.00270 3.03613 D29 0.91235 0.00001 0.00000 0.00265 0.00265 0.91500 D30 -1.12080 0.00001 0.00000 0.00277 0.00277 -1.11803 D31 2.16959 -0.00000 0.00000 0.00121 0.00121 2.17079 D32 -1.98691 0.00001 0.00000 0.00114 0.00114 -1.98576 D33 0.13093 0.00001 0.00000 0.00123 0.00123 0.13217 D34 1.04221 -0.00001 0.00000 -0.00137 -0.00137 1.04084 D35 -3.13976 -0.00001 0.00000 -0.00142 -0.00142 -3.14118 D36 -1.04067 -0.00001 0.00000 -0.00141 -0.00141 -1.04208 D37 -3.07618 -0.00000 0.00000 -0.00145 -0.00145 -3.07764 D38 -0.97497 -0.00000 0.00000 -0.00150 -0.00150 -0.97647 D39 1.12413 -0.00001 0.00000 -0.00150 -0.00150 1.12263 D40 -1.11169 -0.00001 0.00000 -0.00147 -0.00147 -1.11316 D41 0.98952 -0.00001 0.00000 -0.00152 -0.00152 0.98801 D42 3.08862 -0.00001 0.00000 -0.00151 -0.00151 3.08711 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006790 0.001800 NO RMS Displacement 0.002131 0.001200 NO Predicted change in Energy=-1.342003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307652 -0.130845 -0.142739 2 6 0 0.128829 0.013819 1.289694 3 6 0 1.512065 -0.169089 1.615568 4 1 0 1.724972 -0.140740 2.683937 5 1 0 1.968886 -1.041848 1.144574 6 1 0 -0.383611 0.797939 1.838001 7 6 0 -1.776660 0.164186 -0.435195 8 1 0 -2.428574 -0.564846 0.046433 9 1 0 -2.055893 1.158431 -0.076097 10 1 0 -1.964467 0.134743 -1.510732 11 1 0 0.317122 0.582746 -0.697065 12 1 0 -0.025597 -1.121166 -0.510076 13 1 0 2.102780 0.827062 1.137335 14 8 0 2.894502 1.910228 0.646814 15 6 0 4.193675 1.748529 1.110790 16 1 0 4.925334 1.734727 0.278000 17 6 0 4.633500 2.839028 2.097361 18 1 0 3.978106 2.850046 2.973693 19 1 0 5.662462 2.678039 2.440441 20 1 0 4.582105 3.826115 1.627221 21 1 0 4.319505 0.768942 1.619102 22 17 0 -1.086102 -1.559504 2.344104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504430 0.000000 3 C 2.530707 1.432826 0.000000 4 H 3.481632 2.124964 1.089746 0.000000 5 H 2.769427 2.126335 1.091892 1.800313 0.000000 6 H 2.189005 1.085394 2.139674 2.458221 3.065925 7 C 1.526616 2.574634 3.890040 4.699296 4.240200 8 H 2.173120 2.901872 4.259981 4.938445 4.557532 9 H 2.173251 2.819314 4.165857 4.858042 4.746589 10 H 2.164943 3.498414 4.685333 5.593130 4.889405 11 H 1.098559 2.075173 2.709505 3.733182 2.959606 12 H 1.093264 2.133356 2.790917 3.771928 2.592705 13 H 2.892467 2.140342 1.252984 1.863159 1.873715 14 O 3.878553 3.414471 2.678279 3.118356 3.133574 15 C 5.036401 4.423144 3.335131 3.484054 3.568899 16 H 5.571492 5.195336 4.130861 4.421338 4.147398 17 C 6.184916 5.378308 4.361680 4.205072 4.803038 18 H 6.079933 5.069218 4.128079 3.755712 4.746523 19 H 7.085543 6.248470 5.100230 4.848571 5.399939 20 H 6.534525 5.871899 5.038545 5.001580 5.546073 21 H 5.032324 4.270888 2.960006 2.948389 3.004921 22 Cl 2.971774 2.250152 3.035538 3.167098 3.322618 6 7 8 9 10 6 H 0.000000 7 C 2.740373 0.000000 8 H 3.041179 1.090158 0.000000 9 H 2.567149 1.093364 1.767367 0.000000 10 H 3.762040 1.092209 1.769063 1.764787 0.000000 11 H 2.638919 2.151207 3.067345 2.519566 2.463414 12 H 3.053621 2.173466 2.528536 3.083342 2.517506 13 H 2.583394 4.238197 4.864221 4.344742 4.902455 14 O 3.660893 5.102858 5.900982 5.059072 5.605081 15 C 4.731174 6.367505 7.094981 6.388585 6.884722 16 H 5.612137 6.920402 7.708542 7.013917 7.295812 17 C 5.422612 7.393157 8.103428 7.231619 7.991537 18 H 4.952324 7.207752 7.827891 6.969356 7.924463 19 H 6.360244 8.362372 9.039493 8.259248 8.958246 20 H 5.820019 7.622150 8.421939 7.353969 8.144359 21 H 4.708297 6.461353 7.056121 6.608411 7.048856 22 Cl 2.511409 3.342526 2.840928 3.766303 4.301368 11 12 13 14 15 11 H 0.000000 12 H 1.748066 0.000000 13 H 2.571632 3.322581 0.000000 14 O 3.195483 4.365172 1.428524 0.000000 15 C 4.433403 5.353935 2.285093 1.388982 0.000000 16 H 4.849065 5.769654 3.086927 2.071498 1.108627 17 C 5.615225 6.647484 3.372565 2.447625 1.534913 18 H 5.658438 6.628484 3.313837 2.733462 2.174906 19 H 6.542695 7.449397 4.218475 3.386478 2.188446 20 H 5.840534 7.090455 3.921907 2.734927 2.175762 21 H 4.627998 5.194787 2.269217 2.068456 1.110768 22 Cl 3.975800 3.076224 4.161846 5.546625 6.351394 16 17 18 19 20 16 H 0.000000 17 C 2.148191 0.000000 18 H 3.067236 1.094358 0.000000 19 H 2.471710 1.096533 1.775105 0.000000 20 H 2.512391 1.094538 1.769325 1.773859 0.000000 21 H 1.760206 2.147692 2.506484 2.474426 3.068441 22 Cl 7.159477 7.219544 6.744384 7.969264 7.851585 21 22 21 H 0.000000 22 Cl 5.930251 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482853 1.241681 0.409481 2 6 0 0.960692 -0.037947 -0.184834 3 6 0 -0.159010 -0.683988 0.433136 4 1 0 -0.411287 -1.650392 -0.002715 5 1 0 -0.092281 -0.746477 1.521195 6 1 0 0.982519 -0.070716 -1.269513 7 6 0 2.618752 1.924968 -0.347758 8 1 0 3.522899 1.316021 -0.335597 9 1 0 2.343397 2.102654 -1.390855 10 1 0 2.850259 2.892080 0.103926 11 1 0 0.613575 1.913034 0.431225 12 1 0 1.754222 1.072356 1.454906 13 1 0 -1.144357 0.051412 0.191790 14 8 0 -2.346329 0.794927 -0.015889 15 6 0 -3.411048 0.054279 0.481189 16 1 0 -3.993938 0.629180 1.228706 17 6 0 -4.387592 -0.421218 -0.603348 18 1 0 -3.871393 -1.050938 -1.334519 19 1 0 -5.213125 -1.000878 -0.173378 20 1 0 -4.814138 0.433347 -1.137943 21 1 0 -3.054494 -0.845525 1.026190 22 17 0 2.745347 -1.404190 -0.077264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5010757 0.5087299 0.4431911 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.1516190493 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.43D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000298 0.000013 0.000039 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9451875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1159 268. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1100 816. Error on total polarization charges = 0.02470 SCF Done: E(RB3LYP) = -772.718220504 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001057 0.000008529 -0.000004047 2 6 -0.000017276 -0.000007898 0.000004715 3 6 0.000001444 0.000013930 0.000005670 4 1 -0.000007235 -0.000001687 0.000000503 5 1 -0.000010033 -0.000001670 -0.000002957 6 1 -0.000002730 0.000006100 -0.000005176 7 6 0.000003439 0.000009964 -0.000006617 8 1 -0.000000680 0.000008577 -0.000009310 9 1 0.000003525 0.000009071 -0.000009098 10 1 0.000005076 0.000008485 -0.000008740 11 1 0.000008883 -0.000000122 -0.000007589 12 1 -0.000006128 -0.000000403 0.000000102 13 1 0.000004415 -0.000002334 0.000000367 14 8 0.000001733 -0.000009412 0.000002672 15 6 0.000003987 0.000004875 0.000009901 16 1 0.000003831 -0.000010976 0.000006970 17 6 0.000003859 -0.000013232 0.000004911 18 1 -0.000004461 -0.000005298 0.000004041 19 1 0.000000712 -0.000011290 0.000011842 20 1 0.000009692 -0.000007683 0.000004808 21 1 -0.000000391 -0.000006847 0.000007225 22 17 -0.000000605 0.000009321 -0.000010192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017276 RMS 0.000007007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015442 RMS 0.000003197 Search for a saddle point. Step number 70 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 15 16 17 18 19 20 22 23 24 25 26 30 38 39 42 45 48 50 51 57 58 59 60 61 62 63 64 65 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03860 0.00151 0.00190 0.00251 0.00315 Eigenvalues --- 0.00525 0.00649 0.01369 0.02769 0.03010 Eigenvalues --- 0.03199 0.03715 0.03877 0.04271 0.04371 Eigenvalues --- 0.04459 0.04487 0.04490 0.04975 0.05099 Eigenvalues --- 0.05535 0.06229 0.07403 0.07591 0.08493 Eigenvalues --- 0.08690 0.10028 0.10114 0.10778 0.11127 Eigenvalues --- 0.11647 0.11917 0.11987 0.12466 0.12587 Eigenvalues --- 0.14239 0.15707 0.15845 0.17809 0.18864 Eigenvalues --- 0.21129 0.23290 0.25295 0.26523 0.27179 Eigenvalues --- 0.27805 0.29913 0.31445 0.31889 0.31943 Eigenvalues --- 0.32258 0.32611 0.32668 0.32873 0.32903 Eigenvalues --- 0.33257 0.33668 0.34160 0.36829 0.39722 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 -0.68359 0.52410 0.38033 -0.13019 0.11713 D22 D2 D8 D26 A9 1 -0.10438 0.07624 0.07599 0.07553 -0.07097 RFO step: Lambda0=8.720917842D-10 Lambda=-5.05396857D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079754 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84296 0.00000 0.00000 0.00003 0.00003 2.84299 R2 2.88489 -0.00000 0.00000 -0.00000 -0.00000 2.88488 R3 2.07598 0.00000 0.00000 -0.00000 -0.00000 2.07597 R4 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R5 2.70765 0.00000 0.00000 0.00000 0.00000 2.70765 R6 2.05110 0.00000 0.00000 -0.00000 -0.00000 2.05110 R7 4.25217 -0.00001 0.00000 -0.00011 -0.00011 4.25206 R8 2.05932 -0.00000 0.00000 0.00000 0.00000 2.05932 R9 2.06338 0.00000 0.00000 0.00001 0.00001 2.06338 R10 2.36780 0.00000 0.00000 0.00005 0.00005 2.36785 R11 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R12 2.06616 0.00000 0.00000 -0.00000 -0.00000 2.06616 R13 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R14 2.69952 -0.00000 0.00000 -0.00015 -0.00015 2.69937 R15 2.62480 0.00000 0.00000 0.00000 0.00000 2.62480 R16 2.09500 0.00000 0.00000 0.00000 0.00000 2.09500 R17 2.90056 -0.00001 0.00000 -0.00003 -0.00003 2.90053 R18 2.09905 -0.00000 0.00000 -0.00000 -0.00000 2.09905 R19 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 R20 2.07215 0.00000 0.00000 -0.00000 -0.00000 2.07215 R21 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A1 2.02974 -0.00000 0.00000 -0.00009 -0.00009 2.02965 A2 1.82656 0.00000 0.00000 0.00014 0.00014 1.82670 A3 1.90940 -0.00000 0.00000 -0.00005 -0.00005 1.90935 A4 1.90187 0.00000 0.00000 0.00006 0.00006 1.90193 A5 1.93794 0.00000 0.00000 -0.00004 -0.00004 1.93790 A6 1.84641 -0.00000 0.00000 0.00000 0.00000 1.84641 A7 2.07643 0.00000 0.00000 -0.00000 -0.00000 2.07643 A8 1.99707 -0.00000 0.00000 0.00003 0.00003 1.99711 A9 1.79495 0.00000 0.00000 -0.00011 -0.00011 1.79484 A10 2.01874 -0.00000 0.00000 0.00001 0.00001 2.01875 A11 1.90225 -0.00000 0.00000 0.00005 0.00005 1.90230 A12 1.58429 0.00000 0.00000 0.00000 0.00000 1.58429 A13 1.99135 -0.00000 0.00000 0.00001 0.00001 1.99136 A14 1.99087 -0.00001 0.00000 -0.00004 -0.00004 1.99082 A15 1.84090 0.00002 0.00000 0.00006 0.00006 1.84096 A16 1.94115 0.00000 0.00000 -0.00001 -0.00001 1.94115 A17 1.83527 -0.00000 0.00000 -0.00001 -0.00001 1.83526 A18 1.84792 -0.00000 0.00000 -0.00000 -0.00000 1.84792 A19 1.94074 -0.00000 0.00000 -0.00001 -0.00001 1.94072 A20 1.93753 0.00000 0.00000 0.00000 0.00000 1.93754 A21 1.92719 -0.00000 0.00000 0.00002 0.00002 1.92721 A22 1.88630 0.00000 0.00000 0.00001 0.00001 1.88630 A23 1.89041 0.00000 0.00000 -0.00001 -0.00001 1.89039 A24 1.87971 -0.00000 0.00000 -0.00000 -0.00000 1.87970 A25 1.89169 -0.00001 0.00000 0.00004 0.00004 1.89173 A26 1.94746 0.00000 0.00000 0.00001 0.00001 1.94746 A27 1.98233 0.00000 0.00000 -0.00002 -0.00002 1.98231 A28 1.94066 -0.00000 0.00000 -0.00001 -0.00001 1.94065 A29 1.87818 0.00000 0.00000 0.00003 0.00003 1.87821 A30 1.83177 -0.00000 0.00000 -0.00000 -0.00000 1.83176 A31 1.87545 -0.00000 0.00000 0.00001 0.00001 1.87545 A32 1.92863 -0.00000 0.00000 -0.00006 -0.00006 1.92857 A33 1.94516 0.00000 0.00000 0.00002 0.00002 1.94518 A34 1.92962 0.00000 0.00000 0.00002 0.00002 1.92965 A35 1.88906 0.00000 0.00000 0.00001 0.00001 1.88907 A36 1.88258 0.00000 0.00000 0.00001 0.00001 1.88259 A37 1.88689 -0.00000 0.00000 0.00000 0.00000 1.88689 A38 3.23632 0.00001 0.00000 0.00005 0.00005 3.23636 A39 3.17150 0.00000 0.00000 -0.00006 -0.00006 3.17144 D1 -3.07555 0.00000 0.00000 0.00082 0.00082 -3.07473 D2 -0.58551 0.00000 0.00000 0.00089 0.00089 -0.58462 D3 1.10430 0.00001 0.00000 0.00085 0.00085 1.10515 D4 -0.97655 0.00000 0.00000 0.00095 0.00095 -0.97560 D5 1.51348 0.00000 0.00000 0.00102 0.00102 1.51450 D6 -3.07989 0.00001 0.00000 0.00098 0.00098 -3.07892 D7 0.99521 0.00000 0.00000 0.00100 0.00100 0.99621 D8 -2.79794 0.00000 0.00000 0.00107 0.00107 -2.79687 D9 -1.10813 0.00001 0.00000 0.00102 0.00102 -1.10711 D10 -1.14793 0.00000 0.00000 -0.00005 -0.00005 -1.14798 D11 0.95279 0.00000 0.00000 -0.00005 -0.00005 0.95274 D12 3.03627 0.00000 0.00000 -0.00004 -0.00004 3.03623 D13 3.07717 -0.00000 0.00000 -0.00022 -0.00022 3.07695 D14 -1.10529 -0.00000 0.00000 -0.00022 -0.00022 -1.10552 D15 0.97819 -0.00000 0.00000 -0.00021 -0.00021 0.97798 D16 1.05022 -0.00000 0.00000 -0.00024 -0.00024 1.04998 D17 -3.13224 -0.00000 0.00000 -0.00024 -0.00024 -3.13248 D18 -1.04876 -0.00000 0.00000 -0.00022 -0.00022 -1.04899 D19 -3.04490 0.00000 0.00000 0.00026 0.00026 -3.04464 D20 -0.78737 -0.00000 0.00000 0.00022 0.00022 -0.78715 D21 1.23300 -0.00000 0.00000 0.00023 0.00023 1.23323 D22 0.75604 0.00000 0.00000 0.00018 0.00018 0.75622 D23 3.01357 -0.00000 0.00000 0.00014 0.00014 3.01370 D24 -1.24925 -0.00000 0.00000 0.00015 0.00015 -1.24910 D25 -0.99696 0.00000 0.00000 0.00014 0.00014 -0.99682 D26 1.26056 -0.00000 0.00000 0.00010 0.00010 1.26066 D27 -3.00225 -0.00000 0.00000 0.00012 0.00012 -3.00214 D28 3.03613 -0.00000 0.00000 -0.00058 -0.00058 3.03555 D29 0.91500 -0.00000 0.00000 -0.00060 -0.00060 0.91440 D30 -1.11803 -0.00000 0.00000 -0.00058 -0.00058 -1.11862 D31 2.17079 -0.00000 0.00000 -0.00046 -0.00046 2.17033 D32 -1.98576 0.00000 0.00000 -0.00043 -0.00043 -1.98620 D33 0.13217 -0.00000 0.00000 -0.00045 -0.00045 0.13172 D34 1.04084 -0.00000 0.00000 -0.00059 -0.00059 1.04024 D35 -3.14118 -0.00000 0.00000 -0.00061 -0.00061 3.14140 D36 -1.04208 -0.00000 0.00000 -0.00058 -0.00058 -1.04266 D37 -3.07764 -0.00000 0.00000 -0.00058 -0.00058 -3.07821 D38 -0.97647 -0.00000 0.00000 -0.00059 -0.00059 -0.97706 D39 1.12263 -0.00000 0.00000 -0.00056 -0.00056 1.12207 D40 -1.11316 -0.00000 0.00000 -0.00057 -0.00057 -1.11373 D41 0.98801 -0.00000 0.00000 -0.00058 -0.00058 0.98743 D42 3.08711 -0.00000 0.00000 -0.00055 -0.00055 3.08656 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002439 0.001800 NO RMS Displacement 0.000798 0.001200 YES Predicted change in Energy=-2.483380D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307793 -0.131266 -0.142770 2 6 0 0.129012 0.013378 1.289584 3 6 0 1.512319 -0.169547 1.615149 4 1 0 1.725438 -0.141469 2.683483 5 1 0 1.969041 -1.042199 1.143851 6 1 0 -0.383327 0.797444 1.838063 7 6 0 -1.776626 0.164891 -0.434952 8 1 0 -2.429008 -0.563555 0.046939 9 1 0 -2.054991 1.159413 -0.075949 10 1 0 -1.964715 0.135423 -1.510440 11 1 0 0.317490 0.581563 -0.697497 12 1 0 -0.026715 -1.121971 -0.509818 13 1 0 2.102981 0.826736 1.137049 14 8 0 2.894617 1.909971 0.646768 15 6 0 4.193694 1.748560 1.111120 16 1 0 4.925552 1.734411 0.278511 17 6 0 4.633182 2.839526 2.097298 18 1 0 3.977170 2.851233 2.973159 19 1 0 5.661860 2.678450 2.441187 20 1 0 4.582390 3.826348 1.626537 21 1 0 4.319450 0.769211 1.619905 22 17 0 -1.085739 -1.560009 2.343986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504447 0.000000 3 C 2.530722 1.432827 0.000000 4 H 3.481644 2.124973 1.089746 0.000000 5 H 2.769326 2.126309 1.091896 1.800312 0.000000 6 H 2.189043 1.085393 2.139682 2.458289 3.065918 7 C 1.526614 2.574575 3.889978 4.699250 4.240249 8 H 2.173112 2.901807 4.260115 4.938516 4.557976 9 H 2.173251 2.819210 4.165532 4.857820 4.746351 10 H 2.164956 3.498388 4.685304 5.593111 4.889426 11 H 1.098556 2.075295 2.709265 3.733112 2.958848 12 H 1.093264 2.133334 2.791275 3.772081 2.593072 13 H 2.892669 2.140414 1.253013 1.863174 1.873741 14 O 3.878847 3.414506 2.678229 3.118268 3.133543 15 C 5.036802 4.423161 3.335109 3.483794 3.569102 16 H 5.571906 5.195289 4.130595 4.420808 4.147208 17 C 6.185204 5.378388 4.361969 4.205343 4.803592 18 H 6.079904 5.069139 4.128534 3.756391 4.747395 19 H 7.085768 6.248297 5.100208 4.848306 5.400299 20 H 6.535063 5.872381 5.039112 5.002288 5.546651 21 H 5.032818 4.270851 2.959944 2.947784 3.005371 22 Cl 2.971609 2.250095 3.035538 3.167054 3.322669 6 7 8 9 10 6 H 0.000000 7 C 2.740074 0.000000 8 H 3.040601 1.090162 0.000000 9 H 2.566891 1.093364 1.767374 0.000000 10 H 3.761852 1.092209 1.769058 1.764786 0.000000 11 H 2.639473 2.151248 3.067365 2.519703 2.463408 12 H 3.053501 2.173433 2.528402 3.083320 2.517564 13 H 2.583410 4.237992 4.864172 4.344050 4.902373 14 O 3.660850 5.102543 5.900772 5.058091 5.604969 15 C 4.730982 6.367345 7.094966 6.387668 6.884824 16 H 5.611979 6.920377 7.708685 7.013149 7.296088 17 C 5.422422 7.392672 8.103052 7.230315 7.991257 18 H 4.951811 7.206790 7.827047 6.967517 7.923654 19 H 6.359735 8.361892 9.039091 8.257920 8.958069 20 H 5.820426 7.621883 8.421762 7.352948 8.144209 21 H 4.707919 6.461407 7.056356 6.607699 7.049218 22 Cl 2.511359 3.342918 2.841428 3.767067 4.301591 11 12 13 14 15 11 H 0.000000 12 H 1.748064 0.000000 13 H 2.571701 3.323437 0.000000 14 O 3.195826 4.366297 1.428448 0.000000 15 C 4.433727 5.355300 2.285063 1.388984 0.000000 16 H 4.849318 5.771077 3.086725 2.071505 1.108627 17 C 5.615557 6.648695 3.372732 2.447594 1.534895 18 H 5.658479 6.629372 3.313982 2.733128 2.174846 19 H 6.542979 7.450605 4.218441 3.386463 2.188443 20 H 5.841159 7.091807 3.922339 2.735146 2.175762 21 H 4.628309 5.196290 2.269184 2.068449 1.110767 22 Cl 3.975676 3.075321 4.161872 5.546580 6.351299 16 17 18 19 20 16 H 0.000000 17 C 2.148196 0.000000 18 H 3.067221 1.094358 0.000000 19 H 2.471948 1.096533 1.775113 0.000000 20 H 2.512198 1.094539 1.769331 1.773860 0.000000 21 H 1.760202 2.147682 2.506645 2.474220 3.068432 22 Cl 7.159260 7.219613 6.744476 7.968944 7.852086 21 22 21 H 0.000000 22 Cl 5.930061 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483184 1.241516 0.409886 2 6 0 0.960755 -0.037936 -0.184616 3 6 0 -0.158914 -0.683975 0.433420 4 1 0 -0.411238 -1.650372 -0.002420 5 1 0 -0.092050 -0.746493 1.521472 6 1 0 0.982429 -0.070535 -1.269303 7 6 0 2.618271 1.925314 -0.348104 8 1 0 3.522536 1.316516 -0.336996 9 1 0 2.341944 2.103370 -1.390881 10 1 0 2.850033 2.892285 0.103752 11 1 0 0.613847 1.912745 0.432919 12 1 0 1.755662 1.071626 1.454930 13 1 0 -1.144331 0.051425 0.192211 14 8 0 -2.346319 0.794805 -0.015332 15 6 0 -3.411054 0.053770 0.481140 16 1 0 -3.993912 0.628049 1.229160 17 6 0 -4.387589 -0.420780 -0.603794 18 1 0 -3.871213 -1.049397 -1.335789 19 1 0 -5.212820 -1.001302 -0.174409 20 1 0 -4.814563 0.434255 -1.137295 21 1 0 -3.054505 -0.846501 1.025373 22 17 0 2.745342 -1.404210 -0.077509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007470 0.5087323 0.4431985 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.1507304987 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.43D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 -0.000012 -0.000010 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9451875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 742 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1285 368. Error on total polarization charges = 0.02470 SCF Done: E(RB3LYP) = -772.718220621 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0034 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000768 0.000005309 -0.000004372 2 6 -0.000010432 -0.000004893 0.000001561 3 6 -0.000002459 0.000005482 0.000004067 4 1 -0.000007192 -0.000000005 0.000000570 5 1 -0.000007715 -0.000001140 -0.000001116 6 1 -0.000000827 0.000007585 -0.000005954 7 6 0.000002462 0.000008212 -0.000007086 8 1 -0.000001618 0.000010131 -0.000008345 9 1 0.000003799 0.000009327 -0.000009939 10 1 0.000004553 0.000007449 -0.000008506 11 1 0.000005431 0.000002751 -0.000003439 12 1 -0.000002167 0.000002378 -0.000002509 13 1 0.000003911 -0.000001466 0.000001168 14 8 -0.000001129 -0.000004423 -0.000002624 15 6 0.000002040 -0.000004091 0.000007600 16 1 0.000004549 -0.000010493 0.000007265 17 6 0.000004837 -0.000011273 0.000008536 18 1 0.000001017 -0.000005198 0.000006034 19 1 0.000001170 -0.000010268 0.000009742 20 1 0.000007760 -0.000007230 0.000006863 21 1 -0.000001693 -0.000006673 0.000008225 22 17 -0.000005528 0.000008530 -0.000007741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011273 RMS 0.000006021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012477 RMS 0.000002608 Search for a saddle point. Step number 71 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 13 14 15 16 17 18 19 20 22 23 24 25 26 30 38 39 42 45 48 50 51 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03857 0.00139 0.00188 0.00261 0.00322 Eigenvalues --- 0.00518 0.00641 0.01367 0.02780 0.03004 Eigenvalues --- 0.03186 0.03715 0.03866 0.04271 0.04367 Eigenvalues --- 0.04460 0.04487 0.04490 0.04960 0.05097 Eigenvalues --- 0.05528 0.06194 0.07401 0.07564 0.08474 Eigenvalues --- 0.08683 0.10005 0.10113 0.10756 0.11099 Eigenvalues --- 0.11652 0.11906 0.11987 0.12460 0.12596 Eigenvalues --- 0.14239 0.15707 0.15853 0.17797 0.18865 Eigenvalues --- 0.21127 0.23290 0.25292 0.26524 0.27197 Eigenvalues --- 0.27806 0.29914 0.31445 0.31889 0.31947 Eigenvalues --- 0.32257 0.32611 0.32668 0.32874 0.32902 Eigenvalues --- 0.33257 0.33668 0.34160 0.36826 0.39739 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D20 1 0.68362 -0.52458 -0.38051 0.13024 -0.11601 D22 D26 D2 D8 A9 1 0.10535 -0.07460 -0.07164 -0.07043 0.07030 RFO step: Lambda0=2.374395368D-10 Lambda=-1.13510427D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034725 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84299 0.00000 0.00000 0.00002 0.00002 2.84301 R2 2.88488 -0.00000 0.00000 -0.00000 -0.00000 2.88488 R3 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 R4 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R5 2.70765 0.00000 0.00000 -0.00000 -0.00000 2.70765 R6 2.05110 0.00000 0.00000 0.00000 0.00000 2.05110 R7 4.25206 -0.00000 0.00000 -0.00009 -0.00009 4.25198 R8 2.05932 -0.00000 0.00000 -0.00000 -0.00000 2.05932 R9 2.06338 0.00000 0.00000 0.00000 0.00000 2.06339 R10 2.36785 0.00000 0.00000 0.00007 0.00007 2.36792 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R13 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R14 2.69937 -0.00000 0.00000 -0.00014 -0.00014 2.69923 R15 2.62480 0.00000 0.00000 0.00002 0.00002 2.62482 R16 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 R17 2.90053 0.00000 0.00000 0.00000 0.00000 2.90053 R18 2.09905 0.00000 0.00000 -0.00000 -0.00000 2.09904 R19 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 R20 2.07215 -0.00000 0.00000 -0.00000 -0.00000 2.07214 R21 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A1 2.02965 0.00000 0.00000 -0.00003 -0.00003 2.02962 A2 1.82670 0.00000 0.00000 0.00007 0.00007 1.82676 A3 1.90935 -0.00000 0.00000 -0.00003 -0.00003 1.90932 A4 1.90193 -0.00000 0.00000 0.00002 0.00002 1.90195 A5 1.93790 -0.00000 0.00000 -0.00002 -0.00002 1.93788 A6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 A7 2.07643 -0.00000 0.00000 -0.00002 -0.00002 2.07642 A8 1.99711 0.00000 0.00000 0.00001 0.00001 1.99712 A9 1.79484 0.00000 0.00000 -0.00005 -0.00005 1.79479 A10 2.01875 0.00000 0.00000 0.00001 0.00001 2.01876 A11 1.90230 -0.00000 0.00000 0.00001 0.00001 1.90230 A12 1.58429 0.00000 0.00000 0.00004 0.00004 1.58433 A13 1.99136 -0.00000 0.00000 0.00001 0.00001 1.99137 A14 1.99082 -0.00001 0.00000 -0.00005 -0.00005 1.99077 A15 1.84096 0.00001 0.00000 0.00009 0.00009 1.84106 A16 1.94115 0.00000 0.00000 0.00000 0.00000 1.94115 A17 1.83526 -0.00000 0.00000 -0.00004 -0.00004 1.83521 A18 1.84792 -0.00000 0.00000 -0.00001 -0.00001 1.84790 A19 1.94072 0.00000 0.00000 -0.00001 -0.00001 1.94071 A20 1.93754 0.00000 0.00000 0.00000 0.00000 1.93754 A21 1.92721 -0.00000 0.00000 0.00001 0.00001 1.92722 A22 1.88630 0.00000 0.00000 0.00001 0.00001 1.88631 A23 1.89039 0.00000 0.00000 -0.00001 -0.00001 1.89039 A24 1.87970 0.00000 0.00000 -0.00000 -0.00000 1.87970 A25 1.89173 -0.00001 0.00000 -0.00013 -0.00013 1.89161 A26 1.94746 -0.00000 0.00000 -0.00001 -0.00001 1.94745 A27 1.98231 0.00001 0.00000 0.00004 0.00004 1.98235 A28 1.94065 -0.00000 0.00000 -0.00002 -0.00002 1.94063 A29 1.87821 -0.00000 0.00000 0.00001 0.00001 1.87822 A30 1.83176 0.00000 0.00000 0.00000 0.00000 1.83177 A31 1.87545 -0.00000 0.00000 -0.00002 -0.00002 1.87543 A32 1.92857 0.00000 0.00000 0.00001 0.00001 1.92858 A33 1.94518 -0.00000 0.00000 -0.00002 -0.00002 1.94517 A34 1.92965 0.00000 0.00000 0.00003 0.00003 1.92967 A35 1.88907 -0.00000 0.00000 -0.00001 -0.00001 1.88906 A36 1.88259 -0.00000 0.00000 -0.00000 -0.00000 1.88259 A37 1.88689 -0.00000 0.00000 -0.00001 -0.00001 1.88688 A38 3.23636 0.00001 0.00000 0.00016 0.00016 3.23653 A39 3.17144 -0.00000 0.00000 -0.00001 -0.00001 3.17143 D1 -3.07473 -0.00000 0.00000 0.00033 0.00033 -3.07439 D2 -0.58462 -0.00000 0.00000 0.00034 0.00034 -0.58428 D3 1.10515 0.00000 0.00000 0.00037 0.00037 1.10551 D4 -0.97560 0.00000 0.00000 0.00038 0.00038 -0.97522 D5 1.51450 0.00000 0.00000 0.00039 0.00039 1.51489 D6 -3.07892 0.00000 0.00000 0.00042 0.00042 -3.07850 D7 0.99621 0.00000 0.00000 0.00041 0.00041 0.99661 D8 -2.79687 -0.00000 0.00000 0.00042 0.00042 -2.79646 D9 -1.10711 0.00000 0.00000 0.00044 0.00044 -1.10666 D10 -1.14798 0.00000 0.00000 0.00037 0.00037 -1.14762 D11 0.95274 0.00000 0.00000 0.00037 0.00037 0.95311 D12 3.03623 0.00000 0.00000 0.00037 0.00037 3.03661 D13 3.07695 0.00000 0.00000 0.00029 0.00029 3.07724 D14 -1.10552 0.00000 0.00000 0.00029 0.00029 -1.10522 D15 0.97798 0.00000 0.00000 0.00030 0.00030 0.97828 D16 1.04998 0.00000 0.00000 0.00028 0.00028 1.05026 D17 -3.13248 0.00000 0.00000 0.00029 0.00029 -3.13219 D18 -1.04899 0.00000 0.00000 0.00029 0.00029 -1.04870 D19 -3.04464 0.00000 0.00000 0.00016 0.00016 -3.04448 D20 -0.78715 0.00000 0.00000 0.00013 0.00013 -0.78702 D21 1.23323 0.00000 0.00000 0.00015 0.00015 1.23338 D22 0.75622 0.00000 0.00000 0.00015 0.00015 0.75637 D23 3.01370 0.00000 0.00000 0.00012 0.00012 3.01382 D24 -1.24910 0.00000 0.00000 0.00014 0.00014 -1.24896 D25 -0.99682 0.00000 0.00000 0.00010 0.00010 -0.99672 D26 1.26066 -0.00000 0.00000 0.00007 0.00007 1.26073 D27 -3.00214 -0.00000 0.00000 0.00008 0.00008 -3.00205 D28 3.03555 0.00000 0.00000 0.00005 0.00005 3.03560 D29 0.91440 -0.00000 0.00000 0.00001 0.00001 0.91441 D30 -1.11862 0.00000 0.00000 0.00006 0.00006 -1.11855 D31 2.17033 -0.00000 0.00000 -0.00020 -0.00020 2.17014 D32 -1.98620 0.00000 0.00000 -0.00016 -0.00016 -1.98636 D33 0.13172 0.00000 0.00000 -0.00018 -0.00018 0.13154 D34 1.04024 -0.00000 0.00000 -0.00008 -0.00008 1.04016 D35 3.14140 -0.00000 0.00000 -0.00010 -0.00010 3.14130 D36 -1.04266 -0.00000 0.00000 -0.00010 -0.00010 -1.04276 D37 -3.07821 0.00000 0.00000 -0.00006 -0.00006 -3.07828 D38 -0.97706 0.00000 0.00000 -0.00008 -0.00008 -0.97714 D39 1.12207 0.00000 0.00000 -0.00008 -0.00008 1.12199 D40 -1.11373 -0.00000 0.00000 -0.00006 -0.00006 -1.11379 D41 0.98743 -0.00000 0.00000 -0.00008 -0.00008 0.98735 D42 3.08656 -0.00000 0.00000 -0.00009 -0.00009 3.08647 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-5.556810D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5266 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4328 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0854 -DE/DX = 0.0 ! ! R7 R(2,22) 2.2501 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0919 -DE/DX = 0.0 ! ! R10 R(3,13) 1.253 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0902 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0934 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0922 -DE/DX = 0.0 ! ! R14 R(13,14) 1.4284 -DE/DX = 0.0 ! ! R15 R(14,15) 1.389 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1086 -DE/DX = 0.0 ! ! R17 R(15,17) 1.5349 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1108 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0965 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.2905 -DE/DX = 0.0 ! ! A2 A(2,1,11) 104.6621 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.3978 -DE/DX = 0.0 ! ! A4 A(7,1,11) 108.9727 -DE/DX = 0.0 ! ! A5 A(7,1,12) 111.0333 -DE/DX = 0.0 ! ! A6 A(11,1,12) 105.7914 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9708 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.4258 -DE/DX = 0.0 ! ! A9 A(1,2,22) 102.8367 -DE/DX = 0.0 ! ! A10 A(3,2,6) 115.6658 -DE/DX = 0.0 ! ! A11 A(3,2,22) 108.9935 -DE/DX = 0.0 ! ! A12 A(6,2,22) 90.7732 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0964 -DE/DX = 0.0 ! ! A14 A(2,3,5) 114.0658 -DE/DX = 0.0 ! ! A15 A(2,3,13) 105.4795 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.2195 -DE/DX = 0.0 ! ! A17 A(4,3,13) 105.1524 -DE/DX = 0.0 ! ! A18 A(5,3,13) 105.8779 -DE/DX = 0.0 ! ! A19 A(1,7,8) 111.1951 -DE/DX = 0.0 ! ! A20 A(1,7,9) 111.0127 -DE/DX = 0.0 ! ! A21 A(1,7,10) 110.4212 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.0771 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.3116 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.6991 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.3882 -DE/DX = 0.0 ! ! A26 A(14,15,16) 111.5815 -DE/DX = 0.0 ! ! A27 A(14,15,17) 113.5779 -DE/DX = 0.0 ! ! A28 A(14,15,21) 111.1909 -DE/DX = 0.0 ! ! A29 A(16,15,17) 107.6132 -DE/DX = 0.0 ! ! A30 A(16,15,21) 104.9523 -DE/DX = 0.0 ! ! A31 A(17,15,21) 107.4556 -DE/DX = 0.0 ! ! A32 A(15,17,18) 110.4988 -DE/DX = 0.0 ! ! A33 A(15,17,19) 111.4508 -DE/DX = 0.0 ! ! A34 A(15,17,20) 110.5606 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.2357 -DE/DX = 0.0 ! ! A36 A(18,17,20) 107.8644 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.1109 -DE/DX = 0.0 ! ! A38 L(3,13,14,7,-1) 185.43 -DE/DX = 0.0 ! ! A39 L(3,13,14,7,-2) 181.7104 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -176.1688 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -33.4964 -DE/DX = 0.0 ! ! D3 D(7,1,2,22) 63.3202 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -55.8978 -DE/DX = 0.0 ! ! D5 D(11,1,2,6) 86.7746 -DE/DX = 0.0 ! ! D6 D(11,1,2,22) -176.4089 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 57.0785 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -160.2491 -DE/DX = 0.0 ! ! D9 D(12,1,2,22) -63.4325 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -65.7746 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 54.588 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 173.9634 -DE/DX = 0.0 ! ! D13 D(11,1,7,8) 176.2961 -DE/DX = 0.0 ! ! D14 D(11,1,7,9) -63.3414 -DE/DX = 0.0 ! ! D15 D(11,1,7,10) 56.034 -DE/DX = 0.0 ! ! D16 D(12,1,7,8) 60.1596 -DE/DX = 0.0 ! ! D17 D(12,1,7,9) -179.4779 -DE/DX = 0.0 ! ! D18 D(12,1,7,10) -60.1025 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -174.4449 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -45.1006 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) 70.6588 -DE/DX = 0.0 ! ! D22 D(6,2,3,4) 43.3281 -DE/DX = 0.0 ! ! D23 D(6,2,3,5) 172.6724 -DE/DX = 0.0 ! ! D24 D(6,2,3,13) -71.5681 -DE/DX = 0.0 ! ! D25 D(22,2,3,4) -57.1136 -DE/DX = 0.0 ! ! D26 D(22,2,3,5) 72.2308 -DE/DX = 0.0 ! ! D27 D(22,2,3,13) -172.0098 -DE/DX = 0.0 ! ! D28 D(2,3,14,15) 173.9243 -DE/DX = 0.0 ! ! D29 D(4,3,14,15) 52.3913 -DE/DX = 0.0 ! ! D30 D(5,3,14,15) -64.092 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 124.3509 -DE/DX = 0.0 ! ! D32 D(13,14,15,17) -113.8006 -DE/DX = 0.0 ! ! D33 D(13,14,15,21) 7.5468 -DE/DX = 0.0 ! ! D34 D(14,15,17,18) 59.6016 -DE/DX = 0.0 ! ! D35 D(14,15,17,19) 179.9888 -DE/DX = 0.0 ! ! D36 D(14,15,17,20) -59.7399 -DE/DX = 0.0 ! ! D37 D(16,15,17,18) -176.3687 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -55.9815 -DE/DX = 0.0 ! ! D39 D(16,15,17,20) 64.2898 -DE/DX = 0.0 ! ! D40 D(21,15,17,18) -63.8118 -DE/DX = 0.0 ! ! D41 D(21,15,17,19) 56.5754 -DE/DX = 0.0 ! ! D42 D(21,15,17,20) 176.8467 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307793 -0.131266 -0.142770 2 6 0 0.129012 0.013378 1.289584 3 6 0 1.512319 -0.169547 1.615149 4 1 0 1.725438 -0.141469 2.683483 5 1 0 1.969041 -1.042199 1.143851 6 1 0 -0.383327 0.797444 1.838063 7 6 0 -1.776626 0.164891 -0.434952 8 1 0 -2.429008 -0.563555 0.046939 9 1 0 -2.054991 1.159413 -0.075949 10 1 0 -1.964715 0.135423 -1.510440 11 1 0 0.317490 0.581563 -0.697497 12 1 0 -0.026715 -1.121971 -0.509818 13 1 0 2.102981 0.826736 1.137049 14 8 0 2.894617 1.909971 0.646768 15 6 0 4.193694 1.748560 1.111120 16 1 0 4.925552 1.734411 0.278511 17 6 0 4.633182 2.839526 2.097298 18 1 0 3.977170 2.851233 2.973159 19 1 0 5.661860 2.678450 2.441187 20 1 0 4.582390 3.826348 1.626537 21 1 0 4.319450 0.769211 1.619905 22 17 0 -1.085739 -1.560009 2.343986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504447 0.000000 3 C 2.530722 1.432827 0.000000 4 H 3.481644 2.124973 1.089746 0.000000 5 H 2.769326 2.126309 1.091896 1.800312 0.000000 6 H 2.189043 1.085393 2.139682 2.458289 3.065918 7 C 1.526614 2.574575 3.889978 4.699250 4.240249 8 H 2.173112 2.901807 4.260115 4.938516 4.557976 9 H 2.173251 2.819210 4.165532 4.857820 4.746351 10 H 2.164956 3.498388 4.685304 5.593111 4.889426 11 H 1.098556 2.075295 2.709265 3.733112 2.958848 12 H 1.093264 2.133334 2.791275 3.772081 2.593072 13 H 2.892669 2.140414 1.253013 1.863174 1.873741 14 O 3.878847 3.414506 2.678229 3.118268 3.133543 15 C 5.036802 4.423161 3.335109 3.483794 3.569102 16 H 5.571906 5.195289 4.130595 4.420808 4.147208 17 C 6.185204 5.378388 4.361969 4.205343 4.803592 18 H 6.079904 5.069139 4.128534 3.756391 4.747395 19 H 7.085768 6.248297 5.100208 4.848306 5.400299 20 H 6.535063 5.872381 5.039112 5.002288 5.546651 21 H 5.032818 4.270851 2.959944 2.947784 3.005371 22 Cl 2.971609 2.250095 3.035538 3.167054 3.322669 6 7 8 9 10 6 H 0.000000 7 C 2.740074 0.000000 8 H 3.040601 1.090162 0.000000 9 H 2.566891 1.093364 1.767374 0.000000 10 H 3.761852 1.092209 1.769058 1.764786 0.000000 11 H 2.639473 2.151248 3.067365 2.519703 2.463408 12 H 3.053501 2.173433 2.528402 3.083320 2.517564 13 H 2.583410 4.237992 4.864172 4.344050 4.902373 14 O 3.660850 5.102543 5.900772 5.058091 5.604969 15 C 4.730982 6.367345 7.094966 6.387668 6.884824 16 H 5.611979 6.920377 7.708685 7.013149 7.296088 17 C 5.422422 7.392672 8.103052 7.230315 7.991257 18 H 4.951811 7.206790 7.827047 6.967517 7.923654 19 H 6.359735 8.361892 9.039091 8.257920 8.958069 20 H 5.820426 7.621883 8.421762 7.352948 8.144209 21 H 4.707919 6.461407 7.056356 6.607699 7.049218 22 Cl 2.511359 3.342918 2.841428 3.767067 4.301591 11 12 13 14 15 11 H 0.000000 12 H 1.748064 0.000000 13 H 2.571701 3.323437 0.000000 14 O 3.195826 4.366297 1.428448 0.000000 15 C 4.433727 5.355300 2.285063 1.388984 0.000000 16 H 4.849318 5.771077 3.086725 2.071505 1.108627 17 C 5.615557 6.648695 3.372732 2.447594 1.534895 18 H 5.658479 6.629372 3.313982 2.733128 2.174846 19 H 6.542979 7.450605 4.218441 3.386463 2.188443 20 H 5.841159 7.091807 3.922339 2.735146 2.175762 21 H 4.628309 5.196290 2.269184 2.068449 1.110767 22 Cl 3.975676 3.075321 4.161872 5.546580 6.351299 16 17 18 19 20 16 H 0.000000 17 C 2.148196 0.000000 18 H 3.067221 1.094358 0.000000 19 H 2.471948 1.096533 1.775113 0.000000 20 H 2.512198 1.094539 1.769331 1.773860 0.000000 21 H 1.760202 2.147682 2.506645 2.474220 3.068432 22 Cl 7.159260 7.219613 6.744476 7.968944 7.852086 21 22 21 H 0.000000 22 Cl 5.930061 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483184 1.241516 0.409886 2 6 0 0.960755 -0.037936 -0.184616 3 6 0 -0.158914 -0.683975 0.433420 4 1 0 -0.411238 -1.650372 -0.002420 5 1 0 -0.092050 -0.746493 1.521472 6 1 0 0.982429 -0.070535 -1.269303 7 6 0 2.618271 1.925314 -0.348104 8 1 0 3.522536 1.316516 -0.336996 9 1 0 2.341944 2.103370 -1.390881 10 1 0 2.850033 2.892285 0.103752 11 1 0 0.613847 1.912745 0.432919 12 1 0 1.755662 1.071626 1.454930 13 1 0 -1.144331 0.051425 0.192211 14 8 0 -2.346319 0.794805 -0.015332 15 6 0 -3.411054 0.053770 0.481140 16 1 0 -3.993912 0.628049 1.229160 17 6 0 -4.387589 -0.420780 -0.603794 18 1 0 -3.871213 -1.049397 -1.335789 19 1 0 -5.212820 -1.001302 -0.174409 20 1 0 -4.814563 0.434255 -1.137295 21 1 0 -3.054505 -0.846501 1.025373 22 17 0 2.745342 -1.404210 -0.077509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007470 0.5087323 0.4431985 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.47739 -19.02382 -10.22305 -10.17494 -10.17010 Alpha occ. eigenvalues -- -10.15298 -10.13615 -10.13167 -9.39143 -7.15250 Alpha occ. eigenvalues -- -7.14818 -7.14801 -0.90920 -0.81170 -0.73890 Alpha occ. eigenvalues -- -0.72168 -0.70391 -0.62837 -0.56599 -0.56269 Alpha occ. eigenvalues -- -0.46029 -0.44095 -0.43860 -0.42816 -0.41504 Alpha occ. eigenvalues -- -0.38417 -0.37175 -0.36082 -0.35242 -0.35189 Alpha occ. eigenvalues -- -0.33843 -0.33528 -0.31816 -0.28264 -0.26863 Alpha occ. eigenvalues -- -0.26714 -0.20088 -0.18690 Alpha virt. eigenvalues -- -0.03479 0.01207 0.02033 0.03028 0.03158 Alpha virt. eigenvalues -- 0.03994 0.04526 0.05090 0.06664 0.06808 Alpha virt. eigenvalues -- 0.07074 0.07812 0.07988 0.08789 0.09034 Alpha virt. eigenvalues -- 0.09631 0.10155 0.10969 0.11397 0.11688 Alpha virt. eigenvalues -- 0.12371 0.13447 0.14252 0.15092 0.15255 Alpha virt. eigenvalues -- 0.16172 0.17151 0.18058 0.18336 0.19500 Alpha virt. eigenvalues -- 0.19811 0.20916 0.21100 0.22046 0.23006 Alpha virt. eigenvalues -- 0.23216 0.24467 0.24664 0.25394 0.25677 Alpha virt. eigenvalues -- 0.26397 0.26567 0.27977 0.29045 0.29833 Alpha virt. eigenvalues -- 0.30389 0.31031 0.31502 0.32345 0.33837 Alpha virt. eigenvalues -- 0.35099 0.38022 0.40349 0.40953 0.41352 Alpha virt. eigenvalues -- 0.42840 0.43665 0.45176 0.45915 0.47050 Alpha virt. eigenvalues -- 0.47458 0.48320 0.48822 0.50628 0.51681 Alpha virt. eigenvalues -- 0.51878 0.52479 0.52850 0.53298 0.54879 Alpha virt. eigenvalues -- 0.55530 0.57299 0.58364 0.59060 0.60349 Alpha virt. eigenvalues -- 0.60786 0.61849 0.63004 0.63573 0.64217 Alpha virt. eigenvalues -- 0.65161 0.66117 0.67309 0.68342 0.68932 Alpha virt. eigenvalues -- 0.69722 0.70788 0.71836 0.72231 0.73476 Alpha virt. eigenvalues -- 0.73780 0.76401 0.76633 0.76978 0.77940 Alpha virt. eigenvalues -- 0.83442 0.84151 0.86920 0.88880 0.91808 Alpha virt. eigenvalues -- 0.92974 0.93549 0.96751 0.97346 0.98623 Alpha virt. eigenvalues -- 1.00547 1.01486 1.04755 1.06198 1.06775 Alpha virt. eigenvalues -- 1.08867 1.12984 1.14354 1.15605 1.16976 Alpha virt. eigenvalues -- 1.18191 1.20235 1.21936 1.23016 1.25584 Alpha virt. eigenvalues -- 1.26525 1.28416 1.28932 1.29772 1.32037 Alpha virt. eigenvalues -- 1.34462 1.36369 1.38385 1.41885 1.44623 Alpha virt. eigenvalues -- 1.46214 1.46524 1.47894 1.48166 1.50962 Alpha virt. eigenvalues -- 1.58595 1.65347 1.66659 1.71637 1.72266 Alpha virt. eigenvalues -- 1.74635 1.76162 1.77204 1.79021 1.80759 Alpha virt. eigenvalues -- 1.83700 1.85923 1.88361 1.92145 1.95092 Alpha virt. eigenvalues -- 1.98219 1.98827 2.02563 2.04623 2.07139 Alpha virt. eigenvalues -- 2.16604 2.16970 2.18401 2.20326 2.21588 Alpha virt. eigenvalues -- 2.23699 2.26953 2.27838 2.30025 2.30870 Alpha virt. eigenvalues -- 2.32164 2.33431 2.34823 2.35381 2.35859 Alpha virt. eigenvalues -- 2.37426 2.37993 2.38959 2.41144 2.43198 Alpha virt. eigenvalues -- 2.43886 2.45174 2.46444 2.48318 2.49962 Alpha virt. eigenvalues -- 2.50154 2.52361 2.53097 2.54082 2.55765 Alpha virt. eigenvalues -- 2.56976 2.65250 2.66108 2.66900 2.68422 Alpha virt. eigenvalues -- 2.70715 2.71908 2.75727 2.75905 2.78483 Alpha virt. eigenvalues -- 2.80681 2.80823 2.82376 2.85406 2.87995 Alpha virt. eigenvalues -- 2.93120 3.00508 3.04616 3.08101 3.19536 Alpha virt. eigenvalues -- 3.21759 3.21965 3.24819 3.26509 3.27578 Alpha virt. eigenvalues -- 3.28434 3.30457 3.30788 3.31615 3.34581 Alpha virt. eigenvalues -- 3.35686 3.40203 3.42625 3.43702 3.46821 Alpha virt. eigenvalues -- 3.49148 3.49618 3.50480 3.52795 3.54074 Alpha virt. eigenvalues -- 3.54857 3.57657 3.57759 3.58305 3.59769 Alpha virt. eigenvalues -- 3.61680 3.64202 3.66030 3.68940 3.76550 Alpha virt. eigenvalues -- 3.83134 3.96234 4.01754 4.16954 4.21506 Alpha virt. eigenvalues -- 4.22856 4.24223 4.24938 4.25244 4.26620 Alpha virt. eigenvalues -- 4.27569 4.39367 4.45049 4.55266 4.71410 Alpha virt. eigenvalues -- 5.15588 5.31314 5.73144 6.93441 7.11880 Alpha virt. eigenvalues -- 7.14075 7.18561 7.47818 9.81870 23.82395 Alpha virt. eigenvalues -- 23.92309 23.93617 23.99752 24.04441 24.09087 Alpha virt. eigenvalues -- 25.93853 26.05668 26.58846 50.04416 215.81403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.631185 -0.424276 0.261528 0.022053 -0.008038 -0.043859 2 C -0.424276 6.478384 -0.696354 0.006704 -0.041820 0.446948 3 C 0.261528 -0.696354 6.504841 0.336787 0.407204 -0.059735 4 H 0.022053 0.006704 0.336787 0.577670 -0.036928 -0.007785 5 H -0.008038 -0.041820 0.407204 -0.036928 0.575330 0.007943 6 H -0.043859 0.446948 -0.059735 -0.007785 0.007943 0.560659 7 C -0.031197 0.216531 -0.228175 0.002198 0.002629 0.003549 8 H -0.040916 -0.030711 0.002051 -0.000004 0.000066 0.000772 9 H -0.044508 -0.014798 0.000866 -0.000015 -0.000012 0.003634 10 H -0.035661 0.021894 0.000506 0.000012 -0.000031 -0.000452 11 H 0.410330 -0.064213 -0.001636 0.000153 0.000764 -0.000429 12 H 0.424326 -0.026315 -0.023634 -0.000402 0.002770 0.006183 13 H -0.019177 -0.060660 0.368820 -0.008330 -0.015819 -0.004603 14 O -0.011484 -0.042679 -0.051941 -0.005520 -0.003815 0.000989 15 C 0.010265 0.032194 -0.017383 0.002295 0.001654 0.000710 16 H -0.002071 -0.004063 0.007333 -0.000309 0.000151 -0.000004 17 C 0.001150 -0.016605 -0.009730 0.002182 -0.001244 -0.000105 18 H -0.000218 -0.002508 0.005159 -0.000127 -0.000025 -0.000007 19 H -0.000063 0.000172 0.000784 -0.000042 0.000010 0.000000 20 H 0.000125 0.000816 -0.002090 0.000025 0.000000 -0.000001 21 H 0.002659 0.020770 -0.022974 0.001005 0.001161 0.000011 22 Cl 0.018698 -0.390451 0.169406 -0.013603 -0.007180 -0.047595 7 8 9 10 11 12 1 C -0.031197 -0.040916 -0.044508 -0.035661 0.410330 0.424326 2 C 0.216531 -0.030711 -0.014798 0.021894 -0.064213 -0.026315 3 C -0.228175 0.002051 0.000866 0.000506 -0.001636 -0.023634 4 H 0.002198 -0.000004 -0.000015 0.000012 0.000153 -0.000402 5 H 0.002629 0.000066 -0.000012 -0.000031 0.000764 0.002770 6 H 0.003549 0.000772 0.003634 -0.000452 -0.000429 0.006183 7 C 5.344223 0.439792 0.424092 0.394223 -0.023236 -0.029171 8 H 0.439792 0.553931 -0.033233 -0.028536 0.007136 -0.006099 9 H 0.424092 -0.033233 0.570686 -0.028838 -0.005535 0.007101 10 H 0.394223 -0.028536 -0.028838 0.568306 -0.006247 -0.004927 11 H -0.023236 0.007136 -0.005535 -0.006247 0.569664 -0.034100 12 H -0.029171 -0.006099 0.007101 -0.004927 -0.034100 0.569689 13 H -0.001307 -0.000035 0.000085 0.000006 -0.002293 0.000263 14 O -0.001673 0.000016 -0.000108 -0.000007 0.007218 -0.000889 15 C 0.004140 -0.000030 0.000085 0.000010 -0.002472 0.000576 16 H -0.000213 0.000000 -0.000000 -0.000000 0.000045 -0.000008 17 C -0.001123 0.000005 -0.000025 -0.000002 0.000563 -0.000198 18 H -0.000052 0.000000 -0.000000 -0.000000 0.000003 -0.000000 19 H -0.000003 0.000000 0.000000 0.000000 -0.000001 0.000000 20 H 0.000031 -0.000000 0.000000 0.000000 0.000001 -0.000000 21 H 0.000494 -0.000000 0.000001 0.000000 -0.000091 0.000028 22 Cl 0.060250 -0.003775 0.001293 -0.001324 0.010143 -0.001366 13 14 15 16 17 18 1 C -0.019177 -0.011484 0.010265 -0.002071 0.001150 -0.000218 2 C -0.060660 -0.042679 0.032194 -0.004063 -0.016605 -0.002508 3 C 0.368820 -0.051941 -0.017383 0.007333 -0.009730 0.005159 4 H -0.008330 -0.005520 0.002295 -0.000309 0.002182 -0.000127 5 H -0.015819 -0.003815 0.001654 0.000151 -0.001244 -0.000025 6 H -0.004603 0.000989 0.000710 -0.000004 -0.000105 -0.000007 7 C -0.001307 -0.001673 0.004140 -0.000213 -0.001123 -0.000052 8 H -0.000035 0.000016 -0.000030 0.000000 0.000005 0.000000 9 H 0.000085 -0.000108 0.000085 -0.000000 -0.000025 -0.000000 10 H 0.000006 -0.000007 0.000010 -0.000000 -0.000002 -0.000000 11 H -0.002293 0.007218 -0.002472 0.000045 0.000563 0.000003 12 H 0.000263 -0.000889 0.000576 -0.000008 -0.000198 -0.000000 13 H 0.305674 0.007923 0.006648 -0.002273 -0.004587 0.000222 14 O 0.007923 9.005523 0.109434 -0.055076 -0.061004 0.004949 15 C 0.006648 0.109434 5.052813 0.381041 0.067492 -0.079655 16 H -0.002273 -0.055076 0.381041 0.747181 -0.043937 0.011129 17 C -0.004587 -0.061004 0.067492 -0.043937 5.257744 0.443927 18 H 0.000222 0.004949 -0.079655 0.011129 0.443927 0.600303 19 H -0.000146 0.008944 -0.015367 -0.001907 0.380167 -0.032994 20 H 0.000053 -0.005431 -0.033820 -0.012735 0.415603 -0.037949 21 H 0.001526 -0.095638 0.503666 -0.074870 -0.097992 -0.012234 22 Cl 0.013516 -0.011146 0.007170 -0.000128 -0.002780 -0.000077 19 20 21 22 1 C -0.000063 0.000125 0.002659 0.018698 2 C 0.000172 0.000816 0.020770 -0.390451 3 C 0.000784 -0.002090 -0.022974 0.169406 4 H -0.000042 0.000025 0.001005 -0.013603 5 H 0.000010 0.000000 0.001161 -0.007180 6 H 0.000000 -0.000001 0.000011 -0.047595 7 C -0.000003 0.000031 0.000494 0.060250 8 H 0.000000 -0.000000 -0.000000 -0.003775 9 H 0.000000 0.000000 0.000001 0.001293 10 H 0.000000 0.000000 0.000000 -0.001324 11 H -0.000001 0.000001 -0.000091 0.010143 12 H 0.000000 -0.000000 0.000028 -0.001366 13 H -0.000146 0.000053 0.001526 0.013516 14 O 0.008944 -0.005431 -0.095638 -0.011146 15 C -0.015367 -0.033820 0.503666 0.007170 16 H -0.001907 -0.012735 -0.074870 -0.000128 17 C 0.380167 0.415603 -0.097992 -0.002780 18 H -0.032994 -0.037949 -0.012234 -0.000077 19 H 0.599830 -0.033707 -0.001655 0.000012 20 H -0.033707 0.597541 0.009719 0.000008 21 H -0.001655 0.009719 0.714206 0.001069 22 Cl 0.000012 0.000008 0.001069 17.793797 Mulliken charges: 1 1 C -0.120850 2 C 0.591040 3 C -0.951632 4 H 0.121980 5 H 0.115230 6 H 0.133177 7 C -0.576003 8 H 0.139571 9 H 0.119228 10 H 0.121068 11 H 0.134231 12 H 0.116174 13 H 0.414493 14 O -0.798589 15 C -0.031466 16 H 0.050715 17 C -0.329501 18 H 0.100153 19 H 0.095964 20 H 0.101812 21 H 0.049140 22 Cl -0.595936 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129555 2 C 0.724218 3 C -0.299928 7 C -0.196135 14 O -0.798589 15 C 0.068389 17 C -0.031572 22 Cl -0.595936 Electronic spatial extent (au): = 2540.9364 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6093 Y= 1.9139 Z= 0.4086 Tot= 2.0497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.5634 YY= -73.6101 ZZ= -64.6135 XY= 19.4639 XZ= -0.8285 YZ= 0.4122 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3011 YY= 7.6523 ZZ= 16.6489 XY= 19.4639 XZ= -0.8285 YZ= 0.4122 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8156 YYY= 11.2399 ZZZ= -0.0692 XYY= -7.1379 XXY= 21.8985 XXZ= 8.6667 XZZ= 5.7959 YZZ= 1.8341 YYZ= 0.8751 XYZ= -0.1151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3265.4107 YYYY= -607.2010 ZZZZ= -181.2399 XXXY= 109.7543 XXXZ= -15.9234 YYYX= 42.2222 YYYZ= 4.0720 ZZZX= -0.8985 ZZZY= -0.0597 XXYY= -647.6127 XXZZ= -534.0507 YYZZ= -131.1563 XXYZ= -3.2222 YYXZ= 3.7726 ZZXY= 4.0364 N-N= 4.301507304987D+02 E-N=-2.694174986252D+03 KE= 7.701050670545D+02 B after Tr= -0.064683 0.024745 -0.078182 Rot= 0.999531 -0.027407 0.005737 -0.012361 Ang= -3.51 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,2,B5,1,A4,3,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,7,B8,1,A7,2,D6,0 H,7,B9,1,A8,2,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 O,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 H,15,B15,14,A14,1,D13,0 C,15,B16,14,A15,16,D14,0 H,17,B17,15,A16,14,D15,0 H,17,B18,15,A17,14,D16,0 H,17,B19,15,A18,14,D17,0 H,15,B20,14,A19,16,D18,0 Cl,1,B21,2,A20,3,D19,0 Variables: B1=1.50444669 B2=1.43282735 B3=1.08974623 B4=1.09189588 B5=1.08539334 B6=1.52661419 B7=1.09016246 B8=1.09336382 B9=1.09220856 B10=1.09855637 B11=1.09326352 B12=2.89266931 B13=3.87884688 B14=1.38898436 B15=1.1086273 B16=1.53489475 B17=1.09435822 B18=1.09653252 B19=1.09453864 B20=1.11076683 B21=2.9716091 A1=118.97077594 A2=114.09638416 A3=114.06577219 A4=114.42582183 A5=116.29046623 A6=111.19514314 A7=111.01268979 A8=110.42122636 A9=104.6620689 A10=109.39783059 A11=45.96886141 A12=61.04641431 A13=141.17484173 A14=111.58148222 A15=113.577922 A16=110.49875283 A17=111.45081331 A18=110.56057482 A19=111.1908994 A20=47.58453177 D1=-174.44491859 D2=-45.10060731 D3=142.67242411 D4=-176.16877977 D5=-65.77457673 D6=54.58796889 D7=173.96338924 D8=-55.8978288 D9=57.0785103 D10=-33.22081887 D11=-44.96233069 D12=68.44781731 D13=99.76479966 D14=121.84843409 D15=59.60160103 D16=179.98878656 D17=-59.73989636 D18=-116.80415366 D19=120.51104166 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-311+G(2d,p)\C6H14Cl1O1(1-)\ESSELMAN\ 19-May-2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF =(PCM,Solvent=ethanol) freq\\C6H14OCl(-1)\\-1,1\C,-0.307792998,-0.1312 661112,-0.1427704266\C,0.129011644,0.013378469,1.2895840972\C,1.512319 2777,-0.1695474712,1.615148671\H,1.7254382597,-0.1414686817,2.68348322 77\H,1.969040794,-1.042198833,1.143850807\H,-0.383327129,0.7974438775, 1.8380630208\C,-1.7766264196,0.1648912925,-0.4349519826\H,-2.429007591 6,-0.5635552807,0.0469386564\H,-2.0549914927,1.1594134941,-0.075949324 3\H,-1.9647152015,0.1354225729,-1.5104396608\H,0.3174902383,0.58156271 05,-0.6974974291\H,-0.0267146386,-1.1219711307,-0.5098176294\H,2.10298 09849,0.8267359718,1.1370485285\O,2.8946174383,1.9099713401,0.64676753 85\C,4.1936943106,1.7485604466,1.1111201562\H,4.9255524805,1.734410806 8,0.2785110633\C,4.6331820712,2.8395255674,2.0972983823\H,3.9771704263 ,2.8512329024,2.9731588552\H,5.6618601993,2.6784502814,2.4411873488\H, 4.5823902123,3.8263482236,1.6265372318\H,4.3194498863,0.7692105081,1.6 199051679\Cl,-1.0857386786,-1.5600089261,2.3439855138\\Version=ES64L-G 16RevC.01\State=1-A\HF=-772.7182206\RMSD=9.895e-09\RMSF=6.021e-06\Dipo le=-0.2857616,0.0899289,-0.7487124\Quadrupole=-5.1051642,-3.5788949,8. 6840592,-16.7406984,8.2366703,7.7878825\PG=C01 [X(C6H14Cl1O1)]\\@ The archive entry for this job was punched. GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 10 hours 16 minutes 52.9 seconds. Elapsed time: 0 days 0 hours 39 minutes 22.9 seconds. File lengths (MBytes): RWF= 245 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 11:32:28 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" ------------ C6H14OCl(-1) ------------ Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.307792998,-0.1312661112,-0.1427704266 C,0,0.129011644,0.013378469,1.2895840972 C,0,1.5123192777,-0.1695474712,1.615148671 H,0,1.7254382597,-0.1414686817,2.6834832277 H,0,1.969040794,-1.042198833,1.143850807 H,0,-0.383327129,0.7974438775,1.8380630208 C,0,-1.7766264196,0.1648912925,-0.4349519826 H,0,-2.4290075916,-0.5635552807,0.0469386564 H,0,-2.0549914927,1.1594134941,-0.0759493243 H,0,-1.9647152015,0.1354225729,-1.5104396608 H,0,0.3174902383,0.5815627105,-0.6974974291 H,0,-0.0267146386,-1.1219711307,-0.5098176294 H,0,2.1029809849,0.8267359718,1.1370485285 O,0,2.8946174383,1.9099713401,0.6467675385 C,0,4.1936943106,1.7485604466,1.1111201562 H,0,4.9255524805,1.7344108068,0.2785110633 C,0,4.6331820712,2.8395255674,2.0972983823 H,0,3.9771704263,2.8512329024,2.9731588552 H,0,5.6618601993,2.6784502814,2.4411873488 H,0,4.5823902123,3.8263482236,1.6265372318 H,0,4.3194498863,0.7692105081,1.6199051679 Cl,0,-1.0857386786,-1.5600089261,2.3439855138 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5266 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0986 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4328 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0854 calculate D2E/DX2 analytically ! ! R7 R(2,22) 2.2501 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.253 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0902 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0934 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0922 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.4284 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.389 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.1086 calculate D2E/DX2 analytically ! ! R17 R(15,17) 1.5349 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.1108 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0944 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0965 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.0945 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 116.2905 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 104.6621 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.3978 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 108.9727 calculate D2E/DX2 analytically ! ! A5 A(7,1,12) 111.0333 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 105.7914 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9708 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.4258 calculate D2E/DX2 analytically ! ! A9 A(1,2,22) 102.8367 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 115.6658 calculate D2E/DX2 analytically ! ! A11 A(3,2,22) 108.9935 calculate D2E/DX2 analytically ! ! A12 A(6,2,22) 90.7732 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.0964 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 114.0658 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 105.4795 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 111.2195 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 105.1524 calculate D2E/DX2 analytically ! ! A18 A(5,3,13) 105.8779 calculate D2E/DX2 analytically ! ! A19 A(1,7,8) 111.1951 calculate D2E/DX2 analytically ! ! A20 A(1,7,9) 111.0127 calculate D2E/DX2 analytically ! ! A21 A(1,7,10) 110.4212 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 108.0771 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 108.3116 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 107.6991 calculate D2E/DX2 analytically ! ! A25 A(13,14,15) 108.3882 calculate D2E/DX2 analytically ! ! A26 A(14,15,16) 111.5815 calculate D2E/DX2 analytically ! ! A27 A(14,15,17) 113.5779 calculate D2E/DX2 analytically ! ! A28 A(14,15,21) 111.1909 calculate D2E/DX2 analytically ! ! A29 A(16,15,17) 107.6132 calculate D2E/DX2 analytically ! ! A30 A(16,15,21) 104.9523 calculate D2E/DX2 analytically ! ! A31 A(17,15,21) 107.4556 calculate D2E/DX2 analytically ! ! A32 A(15,17,18) 110.4988 calculate D2E/DX2 analytically ! ! A33 A(15,17,19) 111.4508 calculate D2E/DX2 analytically ! ! A34 A(15,17,20) 110.5606 calculate D2E/DX2 analytically ! ! A35 A(18,17,19) 108.2357 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 107.8644 calculate D2E/DX2 analytically ! ! A37 A(19,17,20) 108.1109 calculate D2E/DX2 analytically ! ! A38 L(3,13,14,7,-1) 185.43 calculate D2E/DX2 analytically ! ! A39 L(3,13,14,7,-2) 181.7104 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -176.1688 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -33.4964 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,22) 63.3202 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) -55.8978 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,6) 86.7746 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,22) -176.4089 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) 57.0785 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,6) -160.2491 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,22) -63.4325 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) -65.7746 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) 54.588 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,10) 173.9634 calculate D2E/DX2 analytically ! ! D13 D(11,1,7,8) 176.2961 calculate D2E/DX2 analytically ! ! D14 D(11,1,7,9) -63.3414 calculate D2E/DX2 analytically ! ! D15 D(11,1,7,10) 56.034 calculate D2E/DX2 analytically ! ! D16 D(12,1,7,8) 60.1596 calculate D2E/DX2 analytically ! ! D17 D(12,1,7,9) -179.4779 calculate D2E/DX2 analytically ! ! D18 D(12,1,7,10) -60.1025 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -174.4449 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,5) -45.1006 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) 70.6588 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,4) 43.3281 calculate D2E/DX2 analytically ! ! D23 D(6,2,3,5) 172.6724 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,13) -71.5681 calculate D2E/DX2 analytically ! ! D25 D(22,2,3,4) -57.1136 calculate D2E/DX2 analytically ! ! D26 D(22,2,3,5) 72.2308 calculate D2E/DX2 analytically ! ! D27 D(22,2,3,13) -172.0098 calculate D2E/DX2 analytically ! ! D28 D(2,3,14,15) 173.9243 calculate D2E/DX2 analytically ! ! D29 D(4,3,14,15) 52.3913 calculate D2E/DX2 analytically ! ! D30 D(5,3,14,15) -64.092 calculate D2E/DX2 analytically ! ! D31 D(13,14,15,16) 124.3509 calculate D2E/DX2 analytically ! ! D32 D(13,14,15,17) -113.8006 calculate D2E/DX2 analytically ! ! D33 D(13,14,15,21) 7.5468 calculate D2E/DX2 analytically ! ! D34 D(14,15,17,18) 59.6016 calculate D2E/DX2 analytically ! ! D35 D(14,15,17,19) 179.9888 calculate D2E/DX2 analytically ! ! D36 D(14,15,17,20) -59.7399 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,18) -176.3687 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,19) -55.9815 calculate D2E/DX2 analytically ! ! D39 D(16,15,17,20) 64.2898 calculate D2E/DX2 analytically ! ! D40 D(21,15,17,18) -63.8118 calculate D2E/DX2 analytically ! ! D41 D(21,15,17,19) 56.5754 calculate D2E/DX2 analytically ! ! D42 D(21,15,17,20) 176.8467 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307793 -0.131266 -0.142770 2 6 0 0.129012 0.013378 1.289584 3 6 0 1.512319 -0.169547 1.615149 4 1 0 1.725438 -0.141469 2.683483 5 1 0 1.969041 -1.042199 1.143851 6 1 0 -0.383327 0.797444 1.838063 7 6 0 -1.776626 0.164891 -0.434952 8 1 0 -2.429008 -0.563555 0.046939 9 1 0 -2.054991 1.159413 -0.075949 10 1 0 -1.964715 0.135423 -1.510440 11 1 0 0.317490 0.581563 -0.697497 12 1 0 -0.026715 -1.121971 -0.509818 13 1 0 2.102981 0.826736 1.137049 14 8 0 2.894617 1.909971 0.646768 15 6 0 4.193694 1.748560 1.111120 16 1 0 4.925552 1.734411 0.278511 17 6 0 4.633182 2.839526 2.097298 18 1 0 3.977170 2.851233 2.973159 19 1 0 5.661860 2.678450 2.441187 20 1 0 4.582390 3.826348 1.626537 21 1 0 4.319450 0.769211 1.619905 22 17 0 -1.085739 -1.560009 2.343986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504447 0.000000 3 C 2.530722 1.432827 0.000000 4 H 3.481644 2.124973 1.089746 0.000000 5 H 2.769326 2.126309 1.091896 1.800312 0.000000 6 H 2.189043 1.085393 2.139682 2.458289 3.065918 7 C 1.526614 2.574575 3.889978 4.699250 4.240249 8 H 2.173112 2.901807 4.260115 4.938516 4.557976 9 H 2.173251 2.819210 4.165532 4.857820 4.746351 10 H 2.164956 3.498388 4.685304 5.593111 4.889426 11 H 1.098556 2.075295 2.709265 3.733112 2.958848 12 H 1.093264 2.133334 2.791275 3.772081 2.593072 13 H 2.892669 2.140414 1.253013 1.863174 1.873741 14 O 3.878847 3.414506 2.678229 3.118268 3.133543 15 C 5.036802 4.423161 3.335109 3.483794 3.569102 16 H 5.571906 5.195289 4.130595 4.420808 4.147208 17 C 6.185204 5.378388 4.361969 4.205343 4.803592 18 H 6.079904 5.069139 4.128534 3.756391 4.747395 19 H 7.085768 6.248297 5.100208 4.848306 5.400299 20 H 6.535063 5.872381 5.039112 5.002288 5.546651 21 H 5.032818 4.270851 2.959944 2.947784 3.005371 22 Cl 2.971609 2.250095 3.035538 3.167054 3.322669 6 7 8 9 10 6 H 0.000000 7 C 2.740074 0.000000 8 H 3.040601 1.090162 0.000000 9 H 2.566891 1.093364 1.767374 0.000000 10 H 3.761852 1.092209 1.769058 1.764786 0.000000 11 H 2.639473 2.151248 3.067365 2.519703 2.463408 12 H 3.053501 2.173433 2.528402 3.083320 2.517564 13 H 2.583410 4.237992 4.864172 4.344050 4.902373 14 O 3.660850 5.102543 5.900772 5.058091 5.604969 15 C 4.730982 6.367345 7.094966 6.387668 6.884824 16 H 5.611979 6.920377 7.708685 7.013149 7.296088 17 C 5.422422 7.392672 8.103052 7.230315 7.991257 18 H 4.951811 7.206790 7.827047 6.967517 7.923654 19 H 6.359735 8.361892 9.039091 8.257920 8.958069 20 H 5.820426 7.621883 8.421762 7.352948 8.144209 21 H 4.707919 6.461407 7.056356 6.607699 7.049218 22 Cl 2.511359 3.342918 2.841428 3.767067 4.301591 11 12 13 14 15 11 H 0.000000 12 H 1.748064 0.000000 13 H 2.571701 3.323437 0.000000 14 O 3.195826 4.366297 1.428448 0.000000 15 C 4.433727 5.355300 2.285063 1.388984 0.000000 16 H 4.849318 5.771077 3.086725 2.071505 1.108627 17 C 5.615557 6.648695 3.372732 2.447594 1.534895 18 H 5.658479 6.629372 3.313982 2.733128 2.174846 19 H 6.542979 7.450605 4.218441 3.386463 2.188443 20 H 5.841159 7.091807 3.922339 2.735146 2.175762 21 H 4.628309 5.196290 2.269184 2.068449 1.110767 22 Cl 3.975676 3.075321 4.161872 5.546580 6.351299 16 17 18 19 20 16 H 0.000000 17 C 2.148196 0.000000 18 H 3.067221 1.094358 0.000000 19 H 2.471948 1.096533 1.775113 0.000000 20 H 2.512198 1.094539 1.769331 1.773860 0.000000 21 H 1.760202 2.147682 2.506645 2.474220 3.068432 22 Cl 7.159260 7.219613 6.744476 7.968944 7.852086 21 22 21 H 0.000000 22 Cl 5.930061 0.000000 Stoichiometry C6H14ClO(1-) Framework group C1[X(C6H14ClO)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.483184 1.241516 0.409886 2 6 0 0.960755 -0.037936 -0.184616 3 6 0 -0.158914 -0.683975 0.433420 4 1 0 -0.411238 -1.650372 -0.002420 5 1 0 -0.092050 -0.746493 1.521472 6 1 0 0.982429 -0.070535 -1.269303 7 6 0 2.618271 1.925314 -0.348104 8 1 0 3.522536 1.316516 -0.336996 9 1 0 2.341944 2.103370 -1.390881 10 1 0 2.850033 2.892285 0.103752 11 1 0 0.613847 1.912745 0.432919 12 1 0 1.755662 1.071626 1.454930 13 1 0 -1.144331 0.051425 0.192211 14 8 0 -2.346319 0.794805 -0.015332 15 6 0 -3.411054 0.053770 0.481140 16 1 0 -3.993912 0.628049 1.229160 17 6 0 -4.387589 -0.420780 -0.603794 18 1 0 -3.871213 -1.049397 -1.335789 19 1 0 -5.212820 -1.001302 -0.174409 20 1 0 -4.814563 0.434255 -1.137295 21 1 0 -3.054505 -0.846501 1.025373 22 17 0 2.745342 -1.404210 -0.077509 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5007470 0.5087323 0.4431985 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 324 symmetry adapted cartesian basis functions of A symmetry. There are 308 symmetry adapted basis functions of A symmetry. 308 basis functions, 465 primitive gaussians, 324 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.1507304987 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 308 RedAO= T EigKep= 1.43D-05 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262065/Gau-405919.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9451875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 742 665. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1285 368. Error on total polarization charges = 0.02470 SCF Done: E(RB3LYP) = -772.718220621 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 308 NBasis= 308 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 308 NOA= 38 NOB= 38 NVA= 270 NVB= 270 **** Warning!!: The largest alpha MO coefficient is 0.70558039D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=1150692435. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.49D-14 1.45D-09 XBig12= 2.36D+02 1.19D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.49D-14 1.45D-09 XBig12= 3.19D+01 9.17D-01. 66 vectors produced by pass 2 Test12= 1.49D-14 1.45D-09 XBig12= 6.31D-01 7.91D-02. 66 vectors produced by pass 3 Test12= 1.49D-14 1.45D-09 XBig12= 2.07D-03 4.60D-03. 66 vectors produced by pass 4 Test12= 1.49D-14 1.45D-09 XBig12= 4.46D-06 2.03D-04. 43 vectors produced by pass 5 Test12= 1.49D-14 1.45D-09 XBig12= 7.37D-09 1.05D-05. 11 vectors produced by pass 6 Test12= 1.49D-14 1.45D-09 XBig12= 9.76D-12 2.97D-07. 3 vectors produced by pass 7 Test12= 1.49D-14 1.45D-09 XBig12= 1.17D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 2.53D-15 Solved reduced A of dimension 387 with 69 vectors. Isotropic polarizability for W= 0.000000 174.33 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.47739 -19.02382 -10.22305 -10.17494 -10.17010 Alpha occ. eigenvalues -- -10.15298 -10.13615 -10.13167 -9.39143 -7.15250 Alpha occ. eigenvalues -- -7.14818 -7.14801 -0.90919 -0.81170 -0.73890 Alpha occ. eigenvalues -- -0.72168 -0.70391 -0.62837 -0.56599 -0.56269 Alpha occ. eigenvalues -- -0.46029 -0.44095 -0.43860 -0.42816 -0.41504 Alpha occ. eigenvalues -- -0.38417 -0.37175 -0.36082 -0.35242 -0.35189 Alpha occ. eigenvalues -- -0.33843 -0.33528 -0.31816 -0.28264 -0.26863 Alpha occ. eigenvalues -- -0.26714 -0.20088 -0.18690 Alpha virt. eigenvalues -- -0.03479 0.01207 0.02033 0.03028 0.03158 Alpha virt. eigenvalues -- 0.03994 0.04526 0.05090 0.06664 0.06808 Alpha virt. eigenvalues -- 0.07074 0.07812 0.07988 0.08789 0.09034 Alpha virt. eigenvalues -- 0.09631 0.10155 0.10969 0.11397 0.11688 Alpha virt. eigenvalues -- 0.12371 0.13447 0.14252 0.15092 0.15255 Alpha virt. eigenvalues -- 0.16172 0.17151 0.18058 0.18336 0.19500 Alpha virt. eigenvalues -- 0.19811 0.20916 0.21100 0.22046 0.23006 Alpha virt. eigenvalues -- 0.23216 0.24467 0.24664 0.25394 0.25677 Alpha virt. eigenvalues -- 0.26397 0.26567 0.27977 0.29045 0.29833 Alpha virt. eigenvalues -- 0.30389 0.31031 0.31502 0.32345 0.33837 Alpha virt. eigenvalues -- 0.35099 0.38022 0.40349 0.40953 0.41352 Alpha virt. eigenvalues -- 0.42840 0.43665 0.45176 0.45915 0.47050 Alpha virt. eigenvalues -- 0.47458 0.48320 0.48822 0.50628 0.51681 Alpha virt. eigenvalues -- 0.51878 0.52479 0.52850 0.53298 0.54879 Alpha virt. eigenvalues -- 0.55530 0.57299 0.58364 0.59060 0.60349 Alpha virt. eigenvalues -- 0.60786 0.61849 0.63004 0.63573 0.64217 Alpha virt. eigenvalues -- 0.65161 0.66117 0.67309 0.68343 0.68932 Alpha virt. eigenvalues -- 0.69722 0.70788 0.71836 0.72231 0.73476 Alpha virt. eigenvalues -- 0.73780 0.76401 0.76633 0.76978 0.77940 Alpha virt. eigenvalues -- 0.83442 0.84151 0.86920 0.88880 0.91808 Alpha virt. eigenvalues -- 0.92974 0.93549 0.96751 0.97346 0.98623 Alpha virt. eigenvalues -- 1.00547 1.01486 1.04755 1.06198 1.06775 Alpha virt. eigenvalues -- 1.08867 1.12984 1.14354 1.15605 1.16976 Alpha virt. eigenvalues -- 1.18191 1.20235 1.21936 1.23016 1.25584 Alpha virt. eigenvalues -- 1.26525 1.28416 1.28932 1.29773 1.32037 Alpha virt. eigenvalues -- 1.34462 1.36369 1.38385 1.41885 1.44623 Alpha virt. eigenvalues -- 1.46214 1.46524 1.47894 1.48166 1.50962 Alpha virt. eigenvalues -- 1.58595 1.65347 1.66659 1.71637 1.72266 Alpha virt. eigenvalues -- 1.74635 1.76162 1.77204 1.79021 1.80759 Alpha virt. eigenvalues -- 1.83700 1.85923 1.88361 1.92145 1.95092 Alpha virt. eigenvalues -- 1.98219 1.98827 2.02563 2.04623 2.07139 Alpha virt. eigenvalues -- 2.16604 2.16970 2.18401 2.20326 2.21588 Alpha virt. eigenvalues -- 2.23699 2.26953 2.27838 2.30025 2.30870 Alpha virt. eigenvalues -- 2.32165 2.33431 2.34823 2.35381 2.35859 Alpha virt. eigenvalues -- 2.37426 2.37993 2.38959 2.41144 2.43198 Alpha virt. eigenvalues -- 2.43886 2.45174 2.46444 2.48318 2.49962 Alpha virt. eigenvalues -- 2.50154 2.52361 2.53097 2.54082 2.55765 Alpha virt. eigenvalues -- 2.56976 2.65250 2.66108 2.66900 2.68422 Alpha virt. eigenvalues -- 2.70715 2.71908 2.75727 2.75905 2.78483 Alpha virt. eigenvalues -- 2.80681 2.80823 2.82376 2.85406 2.87995 Alpha virt. eigenvalues -- 2.93120 3.00508 3.04616 3.08101 3.19536 Alpha virt. eigenvalues -- 3.21759 3.21965 3.24819 3.26509 3.27578 Alpha virt. eigenvalues -- 3.28434 3.30457 3.30788 3.31615 3.34581 Alpha virt. eigenvalues -- 3.35686 3.40203 3.42625 3.43703 3.46821 Alpha virt. eigenvalues -- 3.49148 3.49618 3.50480 3.52795 3.54074 Alpha virt. eigenvalues -- 3.54857 3.57657 3.57759 3.58305 3.59769 Alpha virt. eigenvalues -- 3.61680 3.64202 3.66030 3.68940 3.76550 Alpha virt. eigenvalues -- 3.83134 3.96234 4.01754 4.16954 4.21506 Alpha virt. eigenvalues -- 4.22856 4.24223 4.24938 4.25244 4.26620 Alpha virt. eigenvalues -- 4.27569 4.39367 4.45049 4.55266 4.71410 Alpha virt. eigenvalues -- 5.15588 5.31314 5.73144 6.93441 7.11880 Alpha virt. eigenvalues -- 7.14075 7.18561 7.47818 9.81870 23.82395 Alpha virt. eigenvalues -- 23.92309 23.93617 23.99752 24.04441 24.09087 Alpha virt. eigenvalues -- 25.93853 26.05668 26.58846 50.04416 215.81403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.631184 -0.424276 0.261527 0.022053 -0.008038 -0.043859 2 C -0.424276 6.478384 -0.696354 0.006704 -0.041820 0.446948 3 C 0.261527 -0.696354 6.504839 0.336787 0.407204 -0.059735 4 H 0.022053 0.006704 0.336787 0.577671 -0.036929 -0.007785 5 H -0.008038 -0.041820 0.407204 -0.036929 0.575331 0.007943 6 H -0.043859 0.446948 -0.059735 -0.007785 0.007943 0.560659 7 C -0.031197 0.216531 -0.228175 0.002198 0.002629 0.003549 8 H -0.040916 -0.030711 0.002051 -0.000004 0.000066 0.000772 9 H -0.044508 -0.014798 0.000866 -0.000015 -0.000012 0.003634 10 H -0.035661 0.021894 0.000506 0.000012 -0.000031 -0.000452 11 H 0.410330 -0.064213 -0.001636 0.000153 0.000764 -0.000429 12 H 0.424326 -0.026315 -0.023634 -0.000402 0.002770 0.006183 13 H -0.019177 -0.060660 0.368821 -0.008330 -0.015819 -0.004603 14 O -0.011484 -0.042679 -0.051941 -0.005520 -0.003815 0.000989 15 C 0.010265 0.032194 -0.017383 0.002295 0.001654 0.000710 16 H -0.002071 -0.004063 0.007333 -0.000309 0.000151 -0.000004 17 C 0.001150 -0.016605 -0.009730 0.002182 -0.001244 -0.000105 18 H -0.000218 -0.002508 0.005159 -0.000127 -0.000025 -0.000007 19 H -0.000063 0.000172 0.000784 -0.000042 0.000010 0.000000 20 H 0.000125 0.000816 -0.002090 0.000025 0.000000 -0.000001 21 H 0.002659 0.020770 -0.022974 0.001005 0.001161 0.000011 22 Cl 0.018698 -0.390452 0.169406 -0.013603 -0.007180 -0.047595 7 8 9 10 11 12 1 C -0.031197 -0.040916 -0.044508 -0.035661 0.410330 0.424326 2 C 0.216531 -0.030711 -0.014798 0.021894 -0.064213 -0.026315 3 C -0.228175 0.002051 0.000866 0.000506 -0.001636 -0.023634 4 H 0.002198 -0.000004 -0.000015 0.000012 0.000153 -0.000402 5 H 0.002629 0.000066 -0.000012 -0.000031 0.000764 0.002770 6 H 0.003549 0.000772 0.003634 -0.000452 -0.000429 0.006183 7 C 5.344223 0.439792 0.424092 0.394223 -0.023236 -0.029171 8 H 0.439792 0.553931 -0.033233 -0.028536 0.007136 -0.006099 9 H 0.424092 -0.033233 0.570686 -0.028838 -0.005535 0.007101 10 H 0.394223 -0.028536 -0.028838 0.568306 -0.006247 -0.004927 11 H -0.023236 0.007136 -0.005535 -0.006247 0.569664 -0.034100 12 H -0.029171 -0.006099 0.007101 -0.004927 -0.034100 0.569689 13 H -0.001307 -0.000035 0.000085 0.000006 -0.002293 0.000263 14 O -0.001673 0.000016 -0.000108 -0.000007 0.007218 -0.000889 15 C 0.004140 -0.000030 0.000085 0.000010 -0.002472 0.000576 16 H -0.000213 0.000000 -0.000000 -0.000000 0.000045 -0.000008 17 C -0.001123 0.000005 -0.000025 -0.000002 0.000563 -0.000198 18 H -0.000052 0.000000 -0.000000 -0.000000 0.000003 -0.000000 19 H -0.000003 0.000000 0.000000 0.000000 -0.000001 0.000000 20 H 0.000031 -0.000000 0.000000 0.000000 0.000001 -0.000000 21 H 0.000494 -0.000000 0.000001 0.000000 -0.000091 0.000028 22 Cl 0.060250 -0.003775 0.001293 -0.001324 0.010143 -0.001365 13 14 15 16 17 18 1 C -0.019177 -0.011484 0.010265 -0.002071 0.001150 -0.000218 2 C -0.060660 -0.042679 0.032194 -0.004063 -0.016605 -0.002508 3 C 0.368821 -0.051941 -0.017383 0.007333 -0.009730 0.005159 4 H -0.008330 -0.005520 0.002295 -0.000309 0.002182 -0.000127 5 H -0.015819 -0.003815 0.001654 0.000151 -0.001244 -0.000025 6 H -0.004603 0.000989 0.000710 -0.000004 -0.000105 -0.000007 7 C -0.001307 -0.001673 0.004140 -0.000213 -0.001123 -0.000052 8 H -0.000035 0.000016 -0.000030 0.000000 0.000005 0.000000 9 H 0.000085 -0.000108 0.000085 -0.000000 -0.000025 -0.000000 10 H 0.000006 -0.000007 0.000010 -0.000000 -0.000002 -0.000000 11 H -0.002293 0.007218 -0.002472 0.000045 0.000563 0.000003 12 H 0.000263 -0.000889 0.000576 -0.000008 -0.000198 -0.000000 13 H 0.305674 0.007923 0.006648 -0.002273 -0.004587 0.000222 14 O 0.007923 9.005524 0.109434 -0.055076 -0.061004 0.004949 15 C 0.006648 0.109434 5.052814 0.381041 0.067492 -0.079655 16 H -0.002273 -0.055076 0.381041 0.747182 -0.043937 0.011129 17 C -0.004587 -0.061004 0.067492 -0.043937 5.257744 0.443927 18 H 0.000222 0.004949 -0.079655 0.011129 0.443927 0.600303 19 H -0.000146 0.008944 -0.015367 -0.001907 0.380167 -0.032994 20 H 0.000053 -0.005431 -0.033820 -0.012735 0.415603 -0.037949 21 H 0.001526 -0.095638 0.503666 -0.074870 -0.097992 -0.012234 22 Cl 0.013516 -0.011146 0.007170 -0.000128 -0.002780 -0.000077 19 20 21 22 1 C -0.000063 0.000125 0.002659 0.018698 2 C 0.000172 0.000816 0.020770 -0.390452 3 C 0.000784 -0.002090 -0.022974 0.169406 4 H -0.000042 0.000025 0.001005 -0.013603 5 H 0.000010 0.000000 0.001161 -0.007180 6 H 0.000000 -0.000001 0.000011 -0.047595 7 C -0.000003 0.000031 0.000494 0.060250 8 H 0.000000 -0.000000 -0.000000 -0.003775 9 H 0.000000 0.000000 0.000001 0.001293 10 H 0.000000 0.000000 0.000000 -0.001324 11 H -0.000001 0.000001 -0.000091 0.010143 12 H 0.000000 -0.000000 0.000028 -0.001365 13 H -0.000146 0.000053 0.001526 0.013516 14 O 0.008944 -0.005431 -0.095638 -0.011146 15 C -0.015367 -0.033820 0.503666 0.007170 16 H -0.001907 -0.012735 -0.074870 -0.000128 17 C 0.380167 0.415603 -0.097992 -0.002780 18 H -0.032994 -0.037949 -0.012234 -0.000077 19 H 0.599830 -0.033707 -0.001655 0.000012 20 H -0.033707 0.597541 0.009719 0.000008 21 H -0.001655 0.009719 0.714206 0.001069 22 Cl 0.000012 0.000008 0.001069 17.793798 Mulliken charges: 1 1 C -0.120850 2 C 0.591041 3 C -0.951630 4 H 0.121980 5 H 0.115230 6 H 0.133177 7 C -0.576003 8 H 0.139571 9 H 0.119229 10 H 0.121069 11 H 0.134230 12 H 0.116174 13 H 0.414493 14 O -0.798589 15 C -0.031466 16 H 0.050715 17 C -0.329501 18 H 0.100153 19 H 0.095964 20 H 0.101812 21 H 0.049140 22 Cl -0.595937 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.129555 2 C 0.724218 3 C -0.299928 7 C -0.196136 14 O -0.798589 15 C 0.068389 17 C -0.031572 22 Cl -0.595937 APT charges: 1 1 C 0.010972 2 C 1.532978 3 C -0.995764 4 H 0.070647 5 H 0.070656 6 H -0.072559 7 C 0.082301 8 H 0.000276 9 H -0.030308 10 H -0.034864 11 H -0.032305 12 H -0.025461 13 H 1.104626 14 O -1.784444 15 C 0.946982 16 H -0.230086 17 C 0.030825 18 H -0.043297 19 H -0.080332 20 H -0.050487 21 H -0.151226 22 Cl -1.319129 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046794 2 C 1.460418 3 C 0.250165 7 C 0.017404 14 O -1.784444 15 C 0.565669 17 C -0.143290 22 Cl -1.319129 Electronic spatial extent (au): = 2540.9365 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6093 Y= 1.9139 Z= 0.4086 Tot= 2.0497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -105.5635 YY= -73.6101 ZZ= -64.6135 XY= 19.4640 XZ= -0.8285 YZ= 0.4122 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.3011 YY= 7.6523 ZZ= 16.6489 XY= 19.4640 XZ= -0.8285 YZ= 0.4122 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8156 YYY= 11.2399 ZZZ= -0.0692 XYY= -7.1380 XXY= 21.8986 XXZ= 8.6667 XZZ= 5.7959 YZZ= 1.8341 YYZ= 0.8751 XYZ= -0.1151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3265.4117 YYYY= -607.2012 ZZZZ= -181.2399 XXXY= 109.7544 XXXZ= -15.9234 YYYX= 42.2222 YYYZ= 4.0720 ZZZX= -0.8985 ZZZY= -0.0597 XXYY= -647.6129 XXZZ= -534.0508 YYZZ= -131.1563 XXYZ= -3.2222 YYXZ= 3.7726 ZZXY= 4.0364 N-N= 4.301507304987D+02 E-N=-2.694174972572D+03 KE= 7.701050638808D+02 Exact polarizability: 245.861 -27.368 150.032 -8.620 0.179 127.093 Approx polarizability: 242.794 -33.337 157.942 -8.984 0.071 137.176 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -758.2921 -20.5342 -10.4664 -0.0029 -0.0023 -0.0019 Low frequencies --- 13.3735 41.6895 51.4596 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 698.7954235 107.7517056 151.2996695 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 -- -758.2917 38.7678 48.3818 Red. masses -- 1.7682 3.7646 3.1020 Frc consts -- 0.5990 0.0033 0.0043 IR Inten -- 10405.6828 7.7408 2.1200 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.17 0.07 0.05 -0.02 -0.04 0.03 2 6 0.17 -0.06 -0.01 0.01 0.11 0.10 -0.03 -0.07 0.10 3 6 0.02 -0.06 0.03 0.03 0.18 0.21 0.03 -0.07 0.20 4 1 0.17 -0.11 0.06 0.00 0.15 0.30 0.02 -0.10 0.26 5 1 0.17 -0.14 0.02 0.07 0.27 0.21 0.09 -0.02 0.20 6 1 0.01 0.04 -0.02 -0.08 0.10 0.10 -0.12 -0.09 0.10 7 6 0.00 0.01 0.00 0.16 -0.02 -0.04 -0.18 0.04 -0.14 8 1 0.00 0.01 0.01 0.11 -0.10 -0.12 -0.15 0.08 -0.32 9 1 0.00 0.00 0.00 0.09 -0.00 -0.02 -0.38 0.06 -0.09 10 1 -0.00 0.01 0.00 0.28 -0.04 -0.06 -0.15 0.03 -0.16 11 1 -0.05 -0.09 -0.05 0.23 0.15 0.13 -0.06 -0.10 0.17 12 1 -0.02 0.02 0.01 0.24 0.05 0.03 0.15 -0.03 -0.01 13 1 0.75 -0.48 0.17 0.00 0.12 0.14 0.03 -0.07 0.18 14 8 -0.11 0.06 -0.01 -0.08 -0.06 -0.03 0.08 -0.02 0.09 15 6 0.01 0.03 -0.01 -0.04 -0.14 -0.06 -0.00 0.01 -0.04 16 1 -0.07 -0.07 0.04 -0.02 -0.24 0.03 -0.04 -0.00 -0.06 17 6 -0.01 -0.01 0.00 -0.07 -0.05 -0.06 0.06 0.12 -0.15 18 1 0.00 0.01 -0.00 -0.09 0.04 -0.15 0.09 0.13 -0.14 19 1 -0.01 -0.03 -0.01 -0.04 -0.12 -0.09 -0.01 0.15 -0.25 20 1 -0.02 -0.01 0.00 -0.12 -0.01 0.05 0.16 0.17 -0.14 21 1 0.01 -0.02 -0.02 0.02 -0.19 -0.17 -0.10 -0.04 -0.06 22 17 -0.05 0.03 -0.00 -0.07 -0.03 -0.07 0.03 0.01 -0.03 4 5 6 A A A Frequencies -- 54.0381 72.9769 96.5196 Red. masses -- 2.2991 3.4207 1.9589 Frc consts -- 0.0040 0.0107 0.0108 IR Inten -- 1.8597 19.1385 2.3728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.05 -0.05 0.04 -0.12 -0.08 0.03 -0.06 2 6 0.03 -0.01 -0.03 -0.03 0.01 -0.07 -0.03 -0.03 0.03 3 6 0.02 -0.02 -0.05 -0.03 0.03 -0.05 0.02 -0.04 0.11 4 1 0.04 -0.03 -0.04 -0.07 0.05 -0.06 0.03 -0.07 0.17 5 1 0.01 -0.02 -0.04 0.00 0.01 -0.05 0.07 0.02 0.11 6 1 0.06 -0.04 -0.03 -0.02 -0.03 -0.07 -0.09 -0.07 0.03 7 6 0.01 -0.00 -0.03 0.07 -0.06 -0.04 0.08 -0.10 0.07 8 1 0.02 0.01 0.03 0.06 -0.06 0.17 0.11 -0.05 0.46 9 1 0.05 -0.04 -0.05 0.22 -0.18 -0.10 0.36 -0.37 -0.05 10 1 -0.02 0.02 -0.06 0.00 -0.01 -0.12 -0.09 0.02 -0.10 11 1 -0.02 0.00 -0.11 -0.03 0.07 -0.28 -0.07 0.05 -0.32 12 1 -0.05 0.04 -0.04 -0.18 0.12 -0.07 -0.28 0.17 0.02 13 1 0.01 -0.04 -0.03 -0.03 0.08 0.05 -0.01 -0.08 0.09 14 8 -0.02 -0.06 0.02 -0.03 0.12 0.26 0.02 -0.07 -0.00 15 6 0.01 -0.13 -0.01 0.02 -0.11 0.03 -0.06 0.05 -0.00 16 1 0.15 -0.29 0.22 -0.10 -0.32 0.09 -0.06 0.14 -0.08 17 6 -0.17 0.19 0.01 0.17 -0.03 -0.13 -0.03 0.03 -0.02 18 1 -0.31 0.35 -0.22 0.30 0.16 -0.20 -0.04 -0.07 0.07 19 1 -0.13 0.12 -0.01 0.21 -0.21 -0.30 -0.10 0.13 -0.02 20 1 -0.21 0.34 0.29 0.10 0.01 -0.01 0.07 0.02 -0.11 21 1 0.05 -0.29 -0.29 0.09 -0.17 -0.10 -0.15 0.06 0.09 22 17 0.05 0.02 0.06 -0.06 0.00 0.04 0.03 0.06 -0.05 7 8 9 A A A Frequencies -- 126.0384 183.4619 193.8800 Red. masses -- 3.2618 3.2142 3.8451 Frc consts -- 0.0305 0.0637 0.0852 IR Inten -- 3.6213 9.8567 15.4064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 0.00 0.06 -0.11 0.04 -0.02 -0.07 0.05 2 6 -0.04 -0.03 0.04 -0.05 -0.05 0.01 -0.06 -0.04 0.07 3 6 -0.03 -0.01 0.08 -0.07 -0.05 -0.04 -0.12 0.04 0.06 4 1 -0.06 -0.02 0.13 -0.11 -0.01 -0.10 -0.18 0.04 0.10 5 1 -0.03 0.04 0.08 -0.08 -0.13 -0.04 -0.18 0.10 0.07 6 1 -0.10 -0.02 0.04 -0.09 0.02 -0.00 -0.02 -0.10 0.07 7 6 -0.06 -0.01 0.05 0.07 -0.22 -0.05 -0.05 -0.10 -0.01 8 1 -0.02 0.06 0.21 -0.09 -0.45 -0.37 -0.02 -0.06 0.09 9 1 0.04 -0.14 -0.00 -0.12 0.07 0.05 -0.04 -0.26 -0.04 10 1 -0.17 0.06 -0.04 0.41 -0.37 0.10 -0.11 -0.03 -0.13 11 1 -0.11 -0.01 -0.10 0.14 -0.01 0.17 -0.02 -0.06 0.07 12 1 -0.16 0.07 0.03 0.16 -0.21 0.00 -0.00 -0.06 0.05 13 1 0.02 0.06 -0.01 -0.09 0.02 -0.02 0.03 0.09 -0.02 14 8 0.13 0.04 -0.15 0.02 -0.01 -0.01 -0.15 0.22 -0.05 15 6 0.25 -0.07 -0.04 0.02 -0.01 0.00 -0.00 0.03 -0.04 16 1 0.36 -0.19 0.14 0.03 -0.00 0.00 -0.04 -0.13 0.06 17 6 0.09 0.01 0.08 0.01 0.00 0.00 -0.03 -0.06 0.02 18 1 0.00 0.17 -0.11 0.00 -0.00 0.00 0.06 0.24 -0.18 19 1 0.22 -0.13 0.16 0.01 0.01 0.01 0.23 -0.40 0.04 20 1 -0.10 0.05 0.29 0.02 0.01 0.01 -0.38 -0.10 0.24 21 1 0.41 -0.11 -0.22 0.02 -0.01 -0.01 0.17 0.04 -0.13 22 17 -0.11 0.02 -0.02 -0.03 0.19 0.02 0.18 -0.01 -0.04 10 11 12 A A A Frequencies -- 225.4436 288.4741 314.1348 Red. masses -- 1.3058 1.2227 2.2592 Frc consts -- 0.0391 0.0599 0.1314 IR Inten -- 1.9040 13.9395 22.1447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.08 -0.01 -0.02 -0.00 -0.08 0.17 0.10 2 6 -0.03 -0.01 -0.03 -0.01 -0.01 0.00 -0.01 0.14 0.12 3 6 0.02 0.01 0.06 -0.03 0.04 0.01 0.03 -0.09 -0.06 4 1 0.02 -0.04 0.16 -0.07 0.03 0.04 0.17 -0.01 -0.33 5 1 0.07 0.11 0.07 -0.05 0.07 0.01 -0.04 -0.37 -0.07 6 1 -0.04 -0.09 -0.03 0.00 -0.03 0.00 0.06 0.22 0.12 7 6 0.01 0.01 0.05 -0.01 -0.01 0.01 -0.02 -0.09 -0.06 8 1 -0.16 -0.25 -0.29 -0.01 -0.01 0.00 -0.17 -0.31 -0.13 9 1 -0.05 0.51 0.15 -0.01 -0.00 0.01 -0.12 -0.14 -0.05 10 1 0.34 -0.24 0.42 -0.02 -0.01 0.02 0.27 -0.10 -0.20 11 1 -0.09 0.03 -0.21 -0.01 -0.02 -0.00 -0.07 0.20 -0.09 12 1 -0.21 0.08 -0.04 -0.02 -0.02 0.00 -0.14 0.34 0.14 13 1 0.04 -0.03 0.04 0.02 0.06 -0.02 0.10 -0.12 0.02 14 8 -0.00 0.01 -0.01 -0.04 0.07 0.00 0.00 0.01 -0.01 15 6 0.01 0.01 -0.00 0.05 -0.07 -0.01 0.02 -0.00 -0.01 16 1 0.00 -0.00 0.00 0.06 -0.19 0.09 0.02 -0.03 0.02 17 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 18 1 0.01 0.03 -0.02 -0.19 -0.43 0.24 -0.02 -0.05 0.03 19 1 0.03 -0.04 0.00 -0.30 0.48 0.08 -0.03 0.06 0.02 20 1 -0.04 -0.00 0.03 0.43 0.03 -0.28 0.05 0.00 -0.03 21 1 0.01 0.00 -0.01 0.14 -0.11 -0.14 0.03 -0.02 -0.03 22 17 0.03 -0.02 -0.00 0.02 -0.00 -0.00 0.01 -0.04 -0.01 13 14 15 A A A Frequencies -- 432.0430 447.3156 461.0213 Red. masses -- 2.6783 2.4588 2.5723 Frc consts -- 0.2945 0.2899 0.3221 IR Inten -- 43.7211 40.5583 18.6391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.03 0.04 0.03 -0.04 -0.08 -0.00 0.07 2 6 0.08 -0.03 0.03 0.13 -0.17 0.20 0.18 -0.04 -0.02 3 6 -0.05 0.09 -0.04 -0.13 -0.02 -0.03 0.08 0.17 -0.07 4 1 -0.02 0.03 0.08 -0.19 0.07 -0.20 0.08 0.03 0.24 5 1 -0.19 0.25 -0.02 -0.45 -0.15 -0.02 -0.04 0.53 -0.03 6 1 0.15 -0.04 0.04 0.16 -0.21 0.20 0.31 -0.02 -0.02 7 6 -0.04 -0.04 0.00 0.06 0.09 -0.03 -0.11 -0.12 0.03 8 1 -0.06 -0.08 -0.02 0.09 0.12 -0.11 -0.18 -0.22 -0.01 9 1 -0.07 -0.05 0.01 0.05 0.22 -0.00 -0.20 -0.21 0.03 10 1 0.03 -0.03 -0.03 0.05 0.04 0.09 0.03 -0.09 -0.11 11 1 -0.06 -0.03 -0.07 -0.02 -0.05 -0.35 -0.15 -0.09 -0.06 12 1 -0.08 0.09 0.05 -0.08 0.38 0.05 -0.16 0.04 0.10 13 1 -0.01 0.02 -0.16 -0.17 0.15 -0.11 -0.00 0.12 -0.20 14 8 -0.13 -0.11 -0.12 0.04 0.00 0.04 0.08 -0.01 0.08 15 6 -0.03 -0.03 0.17 -0.01 -0.00 -0.02 -0.01 0.01 -0.05 16 1 0.02 0.03 0.16 -0.01 0.02 -0.05 -0.03 0.05 -0.10 17 6 0.16 0.10 0.02 -0.04 -0.02 -0.01 -0.07 -0.04 -0.01 18 1 0.40 0.27 0.05 -0.07 -0.03 -0.02 -0.15 -0.07 -0.04 19 1 -0.00 0.03 -0.39 0.00 -0.02 0.06 0.01 -0.03 0.13 20 1 0.38 0.23 0.05 -0.09 -0.04 -0.00 -0.18 -0.09 -0.01 21 1 -0.00 -0.01 0.20 -0.03 0.01 -0.01 -0.07 0.02 -0.01 22 17 0.01 -0.00 -0.01 -0.01 0.01 -0.03 -0.01 0.01 -0.01 16 17 18 A A A Frequencies -- 569.8570 759.5376 792.3559 Red. masses -- 1.1916 1.2714 1.5429 Frc consts -- 0.2280 0.4322 0.5707 IR Inten -- 0.6156 210.3150 1201.8879 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.08 0.10 -0.03 -0.01 0.01 -0.01 2 6 -0.04 0.01 0.02 0.03 -0.05 -0.00 0.03 -0.04 0.02 3 6 -0.02 -0.09 -0.04 -0.04 0.01 0.00 0.14 -0.05 0.01 4 1 0.41 -0.36 0.33 -0.17 0.06 -0.04 0.08 -0.01 -0.04 5 1 -0.32 0.44 0.02 -0.05 -0.06 0.00 0.11 -0.06 0.01 6 1 0.06 -0.07 0.03 0.05 -0.16 0.00 0.11 -0.14 0.03 7 6 0.04 0.02 -0.01 -0.01 0.03 -0.01 -0.01 -0.00 0.00 8 1 0.03 0.01 0.02 -0.19 -0.25 0.29 -0.04 -0.04 0.06 9 1 0.07 0.02 -0.02 0.35 0.01 -0.11 0.07 0.01 -0.02 10 1 0.04 0.02 -0.01 0.20 -0.04 0.01 0.02 -0.02 0.02 11 1 0.04 0.07 0.13 -0.11 0.02 0.54 -0.02 -0.01 0.08 12 1 0.10 -0.03 -0.03 0.39 -0.19 -0.19 0.09 -0.01 -0.04 13 1 -0.08 -0.28 -0.37 0.11 0.03 0.07 -0.30 0.21 -0.03 14 8 -0.00 0.02 0.02 0.01 -0.02 0.01 0.00 0.06 -0.04 15 6 0.01 0.00 -0.00 0.02 0.00 -0.01 -0.09 0.02 0.05 16 1 0.01 -0.02 0.01 -0.02 0.02 -0.04 0.21 -0.14 0.36 17 6 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.05 0.01 -0.00 18 1 -0.00 -0.01 0.00 -0.03 -0.00 -0.02 0.33 -0.00 0.28 19 1 0.00 0.00 0.01 0.01 0.02 0.03 -0.00 -0.17 -0.16 20 1 0.00 -0.00 -0.00 -0.00 0.01 0.02 -0.08 -0.20 -0.31 21 1 0.02 -0.01 -0.02 -0.02 0.01 0.03 0.06 -0.14 -0.35 22 17 -0.01 0.00 -0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.00 19 20 21 A A A Frequencies -- 803.4697 849.9443 884.6716 Red. masses -- 1.6126 1.9499 2.0893 Frc consts -- 0.6134 0.8299 0.9634 IR Inten -- 1002.6027 33.2521 383.2626 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.03 0.09 0.14 -0.01 0.01 0.01 2 6 0.02 -0.03 0.03 -0.00 -0.12 -0.13 0.01 -0.04 0.00 3 6 0.14 -0.05 0.01 -0.04 -0.08 -0.00 0.07 -0.03 -0.00 4 1 0.09 -0.01 -0.05 -0.40 -0.11 0.28 0.05 -0.03 0.01 5 1 0.08 -0.05 0.01 0.27 0.10 -0.01 0.14 -0.03 -0.00 6 1 0.08 -0.12 0.03 0.03 0.01 -0.13 0.13 -0.13 0.01 7 6 -0.01 -0.00 0.00 0.10 0.09 0.00 0.01 0.01 0.00 8 1 -0.02 -0.01 0.04 0.02 -0.03 -0.20 0.00 0.00 -0.02 9 1 0.04 0.02 -0.01 -0.22 -0.19 0.03 -0.02 -0.01 0.01 10 1 -0.01 -0.02 0.03 0.35 0.21 -0.39 0.02 0.02 -0.03 11 1 -0.00 -0.00 0.04 -0.01 0.11 -0.01 0.01 0.02 0.01 12 1 0.06 -0.00 -0.03 -0.20 0.01 0.17 -0.00 0.01 0.01 13 1 -0.25 0.20 -0.06 -0.09 0.10 0.11 -0.29 0.13 0.03 14 8 -0.02 0.10 -0.04 0.01 0.02 -0.01 -0.11 -0.02 0.01 15 6 -0.02 -0.08 0.05 -0.01 -0.01 0.02 -0.08 -0.03 -0.14 16 1 -0.19 0.12 -0.27 0.01 0.01 0.01 -0.20 -0.10 -0.16 17 6 -0.01 -0.06 -0.01 -0.02 -0.01 -0.00 0.18 0.10 0.08 18 1 -0.27 0.07 -0.30 0.00 0.02 -0.01 -0.10 -0.10 0.06 19 1 -0.20 0.11 -0.16 -0.05 -0.01 -0.07 0.40 0.19 0.62 20 1 0.20 0.26 0.33 0.02 0.02 0.01 -0.10 -0.02 0.12 21 1 0.10 0.21 0.39 0.03 0.02 0.02 -0.14 -0.06 -0.15 22 17 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 22 23 24 A A A Frequencies -- 972.8361 998.1548 1006.3393 Red. masses -- 1.2718 1.1370 1.2756 Frc consts -- 0.7091 0.6674 0.7611 IR Inten -- 4.0902 58.0416 37.2013 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 0.03 -0.01 0.04 0.02 0.09 -0.01 2 6 0.02 0.01 0.01 0.02 -0.01 -0.00 -0.01 -0.00 -0.01 3 6 -0.14 0.05 -0.01 0.01 -0.04 -0.03 -0.02 -0.05 -0.03 4 1 0.46 -0.19 0.14 -0.28 -0.06 0.19 -0.28 -0.07 0.17 5 1 0.57 -0.20 -0.05 0.09 0.18 -0.02 0.22 0.10 -0.03 6 1 0.26 0.04 0.01 -0.25 0.59 -0.04 0.39 -0.14 0.01 7 6 -0.01 0.01 -0.01 -0.04 -0.00 -0.05 -0.03 -0.10 0.01 8 1 -0.06 -0.06 0.07 -0.07 -0.06 0.20 0.16 0.21 -0.03 9 1 0.09 0.01 -0.04 0.29 0.14 -0.11 -0.07 0.15 0.06 10 1 0.05 -0.02 0.02 -0.04 -0.11 0.19 -0.39 -0.12 0.24 11 1 -0.08 -0.13 -0.01 -0.09 -0.16 -0.10 0.27 0.40 0.05 12 1 0.04 0.08 0.01 0.18 0.34 0.05 0.16 0.14 -0.03 13 1 -0.39 -0.10 0.21 -0.03 0.06 -0.04 0.07 0.05 0.15 14 8 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 15 6 -0.00 -0.00 0.00 -0.03 -0.02 -0.01 0.02 0.01 0.01 16 1 0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.01 0.00 0.01 17 6 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.00 -0.01 18 1 -0.01 0.01 -0.02 0.02 0.01 0.02 -0.02 -0.01 -0.02 19 1 -0.03 0.00 -0.04 0.01 0.00 0.01 -0.01 -0.00 -0.01 20 1 0.03 0.02 0.03 0.01 0.01 0.02 -0.01 -0.01 -0.01 21 1 0.06 0.02 -0.01 -0.03 -0.01 -0.01 0.02 0.01 0.01 22 17 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 25 26 27 A A A Frequencies -- 1047.9933 1063.1388 1111.0448 Red. masses -- 2.5533 2.3067 1.5206 Frc consts -- 1.6522 1.5361 1.1059 IR Inten -- 26.6106 93.1631 32.1745 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.13 -0.10 -0.10 -0.03 0.03 0.12 -0.06 -0.02 2 6 0.06 -0.04 -0.08 -0.00 0.04 0.02 -0.08 0.08 0.01 3 6 -0.07 -0.01 0.04 -0.03 0.02 -0.01 0.02 -0.06 -0.01 4 1 0.11 -0.04 -0.02 -0.05 0.03 -0.00 -0.30 0.02 0.03 5 1 -0.19 -0.15 0.04 -0.01 0.03 -0.01 -0.01 0.16 0.00 6 1 -0.43 0.03 -0.11 0.18 -0.02 0.03 0.54 -0.31 0.05 7 6 -0.13 -0.03 0.15 0.07 -0.01 -0.06 -0.06 0.06 0.02 8 1 -0.23 -0.19 0.04 0.18 0.17 -0.09 -0.27 -0.25 0.16 9 1 -0.34 -0.27 0.16 0.06 0.13 -0.03 0.08 -0.14 -0.04 10 1 0.04 0.03 -0.10 -0.11 -0.02 0.06 0.23 0.02 -0.06 11 1 0.21 0.18 -0.10 -0.04 0.04 0.11 -0.05 -0.25 -0.19 12 1 0.19 0.09 -0.12 -0.11 -0.15 0.02 -0.02 0.16 0.05 13 1 -0.11 -0.08 -0.08 0.25 -0.09 0.07 0.14 0.00 0.12 14 8 0.06 0.04 -0.01 0.10 0.04 -0.00 -0.02 -0.02 0.02 15 6 -0.09 -0.05 -0.06 -0.14 -0.08 -0.15 0.02 0.02 -0.05 16 1 -0.04 -0.02 -0.07 -0.08 -0.01 -0.17 0.02 0.02 -0.03 17 6 0.01 -0.00 0.08 -0.00 -0.02 0.18 -0.01 -0.01 0.03 18 1 0.14 0.09 0.09 0.35 0.23 0.21 0.08 0.07 0.03 19 1 -0.06 -0.03 -0.11 -0.18 -0.09 -0.31 -0.07 -0.03 -0.10 20 1 0.15 0.07 0.08 0.36 0.16 0.16 0.09 0.04 0.02 21 1 -0.06 -0.03 -0.06 -0.15 -0.06 -0.12 0.01 0.02 -0.03 22 17 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 28 29 30 A A A Frequencies -- 1140.4556 1165.7745 1192.7775 Red. masses -- 2.6201 1.6042 1.7153 Frc consts -- 2.0078 1.2845 1.4378 IR Inten -- 103.8310 4.7901 79.6145 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 -0.00 -0.00 -0.05 -0.02 -0.15 2 6 0.01 0.09 0.00 0.01 0.01 -0.00 0.08 0.08 0.10 3 6 -0.06 -0.03 0.01 0.00 -0.01 0.00 -0.01 -0.07 -0.02 4 1 -0.16 -0.02 0.07 -0.06 0.01 -0.00 -0.30 -0.09 0.21 5 1 -0.10 0.04 0.02 -0.10 0.02 0.01 0.06 0.08 -0.00 6 1 0.31 -0.00 0.02 0.01 0.05 -0.01 0.15 0.55 0.08 7 6 0.00 0.01 0.01 0.00 -0.00 -0.00 0.04 0.00 0.07 8 1 -0.03 -0.04 -0.01 0.01 0.01 -0.01 0.03 -0.01 -0.20 9 1 -0.03 -0.05 0.01 -0.01 0.00 0.00 -0.25 -0.16 0.11 10 1 0.03 0.02 -0.03 -0.01 0.00 -0.00 0.02 0.11 -0.17 11 1 -0.04 -0.08 -0.00 -0.01 -0.01 0.01 -0.09 -0.09 0.13 12 1 -0.07 -0.12 -0.03 -0.01 -0.03 -0.01 0.00 -0.36 -0.22 13 1 0.30 -0.08 0.12 -0.02 -0.04 0.05 -0.18 0.11 0.07 14 8 0.14 0.08 -0.10 0.04 -0.04 -0.01 -0.03 -0.01 0.01 15 6 -0.15 -0.13 0.17 -0.10 0.15 0.02 0.03 0.01 -0.02 16 1 -0.25 -0.16 0.09 -0.17 -0.36 0.37 0.07 0.07 -0.03 17 6 0.05 0.05 -0.08 0.06 -0.10 -0.01 -0.01 0.00 0.00 18 1 -0.22 -0.21 -0.04 -0.23 0.02 -0.30 0.04 0.02 0.02 19 1 0.21 0.08 0.32 -0.13 0.18 0.01 -0.01 -0.02 -0.03 20 1 -0.29 -0.12 -0.05 0.15 0.16 0.33 0.02 -0.00 -0.02 21 1 -0.30 -0.18 0.13 0.31 0.06 -0.41 0.07 0.05 0.01 22 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 32 33 A A A Frequencies -- 1231.1410 1284.6352 1300.5447 Red. masses -- 1.7750 1.1711 1.0917 Frc consts -- 1.5852 1.1387 1.0879 IR Inten -- 130.2403 7.7641 2.6428 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.05 0.01 -0.05 0.01 0.00 0.00 0.00 2 6 -0.10 -0.07 0.15 0.03 -0.01 0.04 -0.00 0.00 0.00 3 6 0.03 0.05 -0.14 -0.01 -0.00 -0.02 0.00 -0.00 -0.01 4 1 0.04 -0.02 0.04 -0.00 -0.04 0.07 0.00 -0.00 0.00 5 1 0.56 0.29 -0.16 0.04 -0.01 -0.01 -0.01 0.03 -0.00 6 1 -0.43 -0.19 0.15 -0.06 0.10 0.03 -0.03 -0.02 0.00 7 6 0.01 0.03 0.05 -0.06 0.06 -0.04 0.00 -0.00 -0.00 8 1 -0.04 -0.06 -0.07 -0.18 -0.13 0.18 0.00 0.00 0.00 9 1 -0.12 -0.12 0.06 0.21 -0.01 -0.12 -0.00 0.00 0.00 10 1 0.07 0.08 -0.10 0.13 -0.04 0.06 -0.00 -0.00 0.00 11 1 0.05 0.05 0.04 0.47 0.53 -0.12 -0.01 -0.01 -0.00 12 1 0.14 0.12 -0.06 -0.37 -0.38 0.05 -0.00 -0.00 0.00 13 1 0.35 0.03 0.02 0.00 0.06 0.01 0.01 0.00 0.04 14 8 0.02 0.00 -0.01 0.00 -0.00 0.00 0.02 -0.03 -0.00 15 6 -0.02 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 16 1 -0.07 -0.06 0.03 0.00 0.00 0.00 -0.55 -0.36 -0.13 17 6 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.04 0.06 0.01 18 1 -0.02 -0.00 -0.02 0.00 0.00 -0.00 0.14 0.01 0.18 19 1 -0.01 0.02 0.01 -0.00 0.00 0.00 0.05 -0.08 -0.01 20 1 0.01 0.01 0.03 -0.00 0.00 0.00 -0.08 -0.08 -0.18 21 1 -0.09 -0.06 -0.03 0.01 0.01 -0.00 0.55 0.32 0.15 22 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 1330.3924 1379.0812 1392.7356 Red. masses -- 1.3475 1.2490 1.2140 Frc consts -- 1.4052 1.3996 1.3874 IR Inten -- 24.3811 11.0539 48.2526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.10 -0.03 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 2 6 -0.05 -0.06 -0.03 -0.00 0.00 -0.00 -0.01 0.01 0.01 3 6 0.01 0.03 0.05 -0.00 0.00 -0.00 -0.01 0.02 0.02 4 1 0.16 0.09 -0.17 0.01 -0.00 0.00 -0.16 0.07 -0.02 5 1 -0.10 -0.02 0.04 0.00 -0.00 -0.00 0.19 -0.08 -0.01 6 1 0.37 0.36 -0.03 0.00 -0.00 -0.00 0.04 -0.04 0.01 7 6 0.01 0.04 0.05 0.00 0.00 0.00 0.01 0.01 -0.00 8 1 -0.04 -0.04 -0.13 -0.00 -0.00 -0.00 -0.02 -0.03 0.00 9 1 0.00 -0.11 0.02 -0.00 -0.00 0.00 -0.02 -0.02 0.00 10 1 0.13 0.10 -0.14 -0.00 0.00 -0.00 -0.02 0.00 0.02 11 1 0.27 0.35 0.02 0.00 0.00 0.00 0.02 0.02 0.04 12 1 0.36 0.45 -0.05 0.00 0.01 0.00 -0.02 0.04 0.01 13 1 0.08 -0.04 -0.07 0.03 0.01 -0.00 0.10 -0.22 -0.39 14 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.01 0.03 15 6 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.10 -0.05 -0.04 16 1 -0.06 -0.04 -0.01 0.03 0.05 0.01 0.48 0.20 0.20 17 6 -0.00 0.00 0.00 -0.09 -0.05 -0.11 0.03 0.02 -0.02 18 1 0.00 0.00 0.00 0.49 0.06 0.25 -0.06 -0.10 0.02 19 1 -0.00 -0.00 -0.00 0.20 0.07 0.56 0.04 0.03 0.02 20 1 0.00 -0.00 -0.01 0.29 0.37 0.30 -0.11 -0.02 0.03 21 1 -0.02 -0.01 -0.00 0.05 0.01 -0.00 0.46 0.32 0.19 22 17 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 37 38 39 A A A Frequencies -- 1402.6155 1405.3356 1430.2262 Red. masses -- 1.1265 1.2405 1.3769 Frc consts -- 1.3057 1.4434 1.6594 IR Inten -- 13.6249 5.9611 10.7529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.01 0.02 0.01 -0.01 -0.05 -0.09 -0.01 2 6 0.03 0.03 -0.02 -0.00 0.00 0.01 0.09 0.11 -0.01 3 6 -0.01 -0.02 -0.04 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 4 1 0.21 -0.13 0.08 0.00 -0.00 -0.00 -0.29 -0.09 0.33 5 1 -0.30 0.13 -0.01 0.01 0.03 -0.00 0.01 -0.28 -0.03 6 1 -0.18 -0.12 -0.02 -0.01 -0.01 0.01 -0.30 -0.41 -0.00 7 6 0.01 0.01 0.00 -0.11 -0.06 0.06 0.00 0.02 0.02 8 1 -0.01 -0.02 -0.02 0.25 0.44 -0.27 0.01 0.01 -0.16 9 1 -0.02 -0.04 0.00 0.49 0.22 -0.06 0.09 -0.13 -0.03 10 1 -0.01 0.01 0.01 0.44 0.03 -0.38 0.03 0.00 0.01 11 1 0.04 0.05 -0.03 -0.01 -0.03 0.01 0.11 0.12 0.23 12 1 0.12 0.14 -0.00 -0.05 -0.03 0.00 0.02 0.42 0.06 13 1 0.08 0.29 0.67 0.03 0.01 0.03 -0.20 -0.16 -0.16 14 8 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 15 6 -0.04 -0.03 -0.02 -0.01 -0.01 -0.00 0.02 0.01 0.01 16 1 0.27 0.15 0.07 0.05 0.02 0.02 -0.09 -0.04 -0.04 17 6 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 18 1 -0.03 -0.04 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.01 19 1 0.01 0.02 -0.00 0.00 0.00 0.00 0.00 -0.02 0.00 20 1 -0.06 -0.01 0.02 -0.01 -0.00 0.00 0.03 0.00 -0.02 21 1 0.20 0.14 0.08 0.04 0.03 0.02 -0.08 -0.06 -0.04 22 17 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 1452.0194 1470.6358 1474.9510 Red. masses -- 1.1118 1.0422 1.0463 Frc consts -- 1.3811 1.3281 1.3411 IR Inten -- 11.7886 7.6195 4.4246 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.06 -0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.02 -0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.09 0.01 -0.07 0.00 -0.02 0.04 -0.01 0.02 -0.03 5 1 -0.04 0.07 0.01 -0.00 -0.05 -0.00 -0.01 0.03 0.00 6 1 0.05 0.14 -0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 7 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.02 -0.03 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 0.02 -0.04 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.07 -0.02 0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.01 -0.06 0.67 -0.00 -0.00 -0.01 0.00 0.00 0.01 12 1 -0.58 0.31 0.18 0.01 -0.00 -0.00 -0.01 0.00 0.00 13 1 0.05 0.08 0.08 0.03 0.04 -0.04 -0.06 -0.05 0.04 14 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 15 6 -0.00 -0.00 -0.00 0.01 -0.02 0.00 -0.00 -0.00 -0.04 16 1 0.01 0.01 -0.00 -0.02 0.02 -0.05 0.12 -0.26 0.29 17 6 0.00 -0.00 -0.00 0.03 -0.04 -0.01 -0.03 -0.02 0.03 18 1 0.00 0.00 0.00 0.37 0.29 -0.02 -0.00 0.42 -0.35 19 1 -0.01 0.01 -0.00 -0.38 0.59 0.06 0.07 0.06 0.28 20 1 -0.01 -0.00 0.00 -0.45 -0.22 0.06 0.28 -0.13 -0.41 21 1 0.01 0.00 -0.00 0.01 -0.01 0.01 -0.17 0.14 0.35 22 17 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 1484.4478 1488.3459 1496.5129 Red. masses -- 1.0581 1.1292 1.0579 Frc consts -- 1.3738 1.4737 1.3960 IR Inten -- 4.9094 8.1351 11.6453 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.02 2 6 -0.02 -0.01 0.00 0.06 0.03 -0.01 0.01 0.01 0.00 3 6 0.02 0.03 -0.02 -0.03 -0.05 0.03 0.00 -0.00 -0.00 4 1 0.01 -0.10 0.26 -0.06 0.19 -0.48 -0.04 0.02 -0.02 5 1 -0.09 -0.26 -0.03 0.17 0.51 0.05 0.00 0.03 0.00 6 1 0.03 0.02 0.00 -0.13 -0.11 -0.01 -0.03 -0.02 0.00 7 6 0.03 -0.03 0.02 0.01 -0.01 0.01 0.00 -0.03 -0.04 8 1 -0.18 -0.32 0.02 -0.11 -0.19 -0.08 0.12 0.18 0.63 9 1 0.09 0.51 0.08 0.12 0.21 0.01 -0.44 0.34 0.16 10 1 -0.34 0.28 -0.45 -0.22 0.15 -0.20 0.35 -0.02 -0.19 11 1 0.02 -0.01 -0.01 0.05 0.06 0.01 0.05 0.05 0.10 12 1 -0.04 0.00 0.02 -0.01 0.03 0.02 -0.02 0.12 0.00 13 1 0.10 0.11 -0.05 -0.24 -0.28 0.11 -0.06 -0.07 0.03 14 8 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.01 16 1 0.00 -0.00 0.01 0.00 -0.02 0.00 0.00 -0.04 0.03 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 18 1 -0.02 0.01 -0.02 0.04 -0.03 0.05 0.01 -0.03 0.03 19 1 0.02 -0.02 0.01 -0.04 0.04 -0.03 -0.01 0.00 -0.02 20 1 0.03 0.00 -0.02 -0.07 0.00 0.06 -0.03 0.01 0.04 21 1 0.01 0.01 -0.00 -0.03 -0.01 0.02 -0.03 0.01 0.04 22 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 1499.6710 1535.8184 2822.0025 Red. masses -- 1.1055 1.2613 1.0870 Frc consts -- 1.4649 1.7529 5.1003 IR Inten -- 4.1134 77.1860 213.8357 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.00 2 6 -0.02 -0.02 0.01 0.05 0.06 -0.02 0.00 0.00 -0.00 3 6 0.03 0.02 -0.02 -0.08 -0.08 0.05 -0.00 0.00 -0.00 4 1 -0.04 -0.01 0.10 0.19 -0.06 -0.12 -0.00 -0.00 -0.00 5 1 -0.08 -0.09 -0.01 0.22 0.08 0.04 0.00 -0.00 0.00 6 1 0.02 0.04 0.01 -0.05 -0.10 -0.03 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.01 -0.01 -0.06 0.01 0.01 0.01 0.00 -0.00 0.00 9 1 0.04 -0.05 -0.02 -0.01 0.02 0.01 -0.00 0.00 -0.00 10 1 -0.03 -0.01 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 12 1 -0.01 -0.03 -0.00 0.03 0.06 0.01 0.00 -0.00 0.00 13 1 -0.11 -0.11 0.09 0.30 0.71 -0.40 0.02 -0.01 0.00 14 8 0.00 0.01 -0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.00 15 6 0.03 0.02 -0.07 0.00 0.02 -0.02 0.04 -0.07 0.02 16 1 0.06 -0.41 0.34 -0.02 -0.17 0.12 -0.10 0.10 0.16 17 6 0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.06 -0.27 0.26 -0.01 -0.05 0.04 0.02 -0.02 -0.02 19 1 -0.07 -0.01 -0.19 -0.01 -0.03 -0.05 -0.02 -0.01 0.01 20 1 -0.19 0.11 0.31 -0.00 0.03 0.06 0.01 -0.03 0.02 21 1 -0.32 0.14 0.42 -0.13 0.04 0.12 -0.34 0.78 -0.47 22 17 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 49 50 51 A A A Frequencies -- 2837.5736 2993.6902 2998.5739 Red. masses -- 1.0656 1.0358 1.0683 Frc consts -- 5.0552 5.4693 5.6592 IR Inten -- 323.9041 74.5477 17.0767 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 0.04 0.02 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 4 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 5 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 7 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 8 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 0.02 -0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.04 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.06 0.03 11 1 -0.00 0.00 0.00 -0.01 0.00 0.00 0.75 -0.59 -0.01 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.05 -0.24 13 1 -0.02 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 14 8 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.03 -0.03 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 16 1 -0.49 0.53 0.64 0.01 -0.01 -0.02 -0.00 0.00 0.00 17 6 -0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.00 -0.00 -0.00 18 1 0.01 -0.01 -0.02 -0.24 0.27 0.31 -0.00 0.00 0.00 19 1 0.02 0.02 -0.02 0.53 0.38 -0.29 0.00 0.00 -0.00 20 1 0.01 -0.02 0.01 0.19 -0.41 0.24 0.00 -0.00 0.00 21 1 0.09 -0.20 0.09 -0.01 0.01 -0.01 -0.00 0.00 -0.00 22 17 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 52 53 54 A A A Frequencies -- 3026.9087 3049.0454 3050.2598 Red. masses -- 1.0380 1.0688 1.0983 Frc consts -- 5.6031 5.8544 6.0209 IR Inten -- 43.8425 4.2510 97.2744 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.02 -0.01 0.04 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 0.01 0.04 -0.04 -0.00 -0.00 0.00 4 1 -0.00 -0.02 -0.01 -0.11 -0.39 -0.19 0.00 0.01 0.00 5 1 0.00 -0.00 0.03 0.04 -0.03 0.67 -0.00 0.00 -0.02 6 1 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 -0.00 7 6 0.02 0.03 -0.04 -0.01 -0.00 -0.01 0.00 0.00 0.00 8 1 -0.35 0.24 -0.01 0.08 -0.06 -0.00 -0.01 0.00 0.00 9 1 0.19 -0.11 0.68 0.01 -0.01 0.04 -0.00 0.00 -0.00 10 1 -0.11 -0.48 -0.24 0.02 0.11 0.05 -0.00 -0.01 -0.00 11 1 0.02 -0.01 0.00 -0.11 0.09 0.01 0.01 -0.01 -0.00 12 1 -0.02 0.01 -0.09 -0.14 0.09 -0.52 0.01 -0.01 0.04 13 1 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 14 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.05 0.07 18 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.18 -0.23 -0.24 19 1 0.00 0.00 -0.00 0.02 0.01 -0.01 0.51 0.36 -0.27 20 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 -0.25 0.49 -0.29 21 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 22 17 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3053.3746 3063.3643 3082.9423 Red. masses -- 1.0785 1.1019 1.1005 Frc consts -- 5.9243 6.0927 6.1628 IR Inten -- 32.9503 86.5524 59.8057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.06 -0.00 0.00 0.00 -0.01 0.00 -0.02 2 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 3 6 0.01 0.03 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 1 -0.08 -0.30 -0.14 0.00 0.00 0.00 -0.00 -0.01 -0.00 5 1 0.03 -0.02 0.49 -0.00 0.00 -0.01 0.00 -0.00 0.02 6 1 0.00 -0.00 -0.07 0.00 -0.00 0.00 0.00 0.00 -0.04 7 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.03 -0.04 -0.07 8 1 -0.09 0.07 0.00 -0.00 0.00 0.00 0.07 -0.06 -0.02 9 1 -0.03 0.02 -0.12 -0.00 0.00 -0.00 0.16 -0.11 0.60 10 1 -0.03 -0.14 -0.06 -0.00 -0.00 -0.00 0.15 0.65 0.29 11 1 0.14 -0.11 -0.02 0.00 -0.00 0.00 0.03 -0.02 -0.00 12 1 0.19 -0.11 0.70 -0.00 0.00 -0.00 0.06 -0.04 0.24 13 1 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 16 1 -0.00 0.00 0.00 -0.02 0.03 0.03 -0.00 0.00 0.00 17 6 0.00 0.00 -0.00 0.06 -0.07 -0.02 0.00 0.00 -0.00 18 1 -0.01 0.01 0.01 -0.38 0.45 0.53 -0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.07 -0.07 0.04 -0.00 -0.00 0.00 20 1 0.01 -0.01 0.01 -0.22 0.46 -0.30 0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 -0.01 0.03 -0.02 0.00 -0.00 0.00 22 17 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3105.6511 3109.7626 3148.9860 Red. masses -- 1.1007 1.1034 1.0904 Frc consts -- 6.2550 6.2869 6.3703 IR Inten -- 31.0827 26.6676 26.4657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 2 6 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.08 3 6 -0.00 -0.00 -0.00 -0.02 -0.06 -0.07 -0.01 -0.01 -0.02 4 1 0.01 0.02 0.01 0.19 0.72 0.32 0.04 0.16 0.07 5 1 0.00 -0.00 0.02 0.03 -0.04 0.53 0.01 -0.01 0.15 6 1 0.00 -0.00 -0.02 0.01 -0.01 -0.24 -0.03 0.04 0.96 7 6 -0.06 0.07 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 1 0.73 -0.49 0.01 -0.02 0.02 -0.00 0.00 -0.00 0.00 9 1 0.06 -0.03 0.24 -0.00 0.00 -0.01 0.00 -0.00 0.02 10 1 -0.09 -0.31 -0.16 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.08 -0.06 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 12 1 0.02 -0.01 0.07 -0.00 0.00 -0.02 0.02 -0.01 0.07 13 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 14 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 18 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 17 0.00 0.00 -0.00 0.00 0.00 -0.00 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 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 Atom 22 has atomic number 17 and mass 34.96885 Molecular mass: 137.07332 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 721.680850 3547.526243 4072.082979 X 0.999199 0.040021 0.000615 Y -0.040018 0.999185 -0.005334 Z -0.000828 0.005305 0.999986 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12002 0.02442 0.02127 Rotational constants (GHZ): 2.50075 0.50873 0.44320 1 imaginary frequencies ignored. Zero-point vibrational energy 482945.0 (Joules/Mol) 115.42662 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.78 69.61 77.75 105.00 138.87 (Kelvin) 181.34 263.96 278.95 324.36 415.05 451.97 621.61 643.59 663.31 819.90 1092.81 1140.02 1156.01 1222.88 1272.85 1399.69 1436.12 1447.90 1507.83 1529.62 1598.55 1640.86 1677.29 1716.14 1771.34 1848.30 1871.19 1914.14 1984.19 2003.84 2018.05 2021.96 2057.78 2089.13 2115.92 2122.13 2135.79 2141.40 2153.15 2157.69 2209.70 4060.23 4082.64 4307.25 4314.28 4355.05 4386.90 4388.64 4393.13 4407.50 4435.67 4468.34 4474.25 4530.69 Zero-point correction= 0.183944 (Hartree/Particle) Thermal correction to Energy= 0.195762 Thermal correction to Enthalpy= 0.196706 Thermal correction to Gibbs Free Energy= 0.144004 Sum of electronic and zero-point Energies= -772.534277 Sum of electronic and thermal Energies= -772.522459 Sum of electronic and thermal Enthalpies= -772.521515 Sum of electronic and thermal Free Energies= -772.574217 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.842 39.452 110.921 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.658 Rotational 0.889 2.981 30.723 Vibrational 121.065 33.490 39.540 Vibration 1 0.594 1.981 5.321 Vibration 2 0.595 1.978 4.882 Vibration 3 0.596 1.976 4.664 Vibration 4 0.599 1.967 4.071 Vibration 5 0.603 1.952 3.523 Vibration 6 0.611 1.927 3.006 Vibration 7 0.631 1.862 2.293 Vibration 8 0.635 1.848 2.190 Vibration 9 0.650 1.802 1.915 Vibration 10 0.685 1.695 1.483 Vibration 11 0.702 1.647 1.340 Vibration 12 0.793 1.400 0.852 Vibration 13 0.806 1.367 0.804 Vibration 14 0.819 1.337 0.763 Vibration 15 0.926 1.096 0.505 Q Log10(Q) Ln(Q) Total Bot 0.579315D-66 -66.237086 -152.516526 Total V=0 0.235080D+19 18.371216 42.301289 Vib (Bot) 0.794588D-80 -80.099858 -184.436739 Vib (Bot) 1 0.533748D+01 0.727336 1.674754 Vib (Bot) 2 0.427340D+01 0.630774 1.452410 Vib (Bot) 3 0.382394D+01 0.582512 1.341282 Vib (Bot) 4 0.282497D+01 0.451014 1.038498 Vib (Bot) 5 0.212768D+01 0.327907 0.755034 Vib (Bot) 6 0.161907D+01 0.209265 0.481850 Vib (Bot) 7 0.109346D+01 0.038803 0.089348 Vib (Bot) 8 0.103082D+01 0.013182 0.030353 Vib (Bot) 9 0.875374D+00 -0.057807 -0.133105 Vib (Bot) 10 0.663463D+00 -0.178183 -0.410283 Vib (Bot) 11 0.600496D+00 -0.221490 -0.509999 Vib (Bot) 12 0.402646D+00 -0.395077 -0.909697 Vib (Bot) 13 0.384203D+00 -0.415439 -0.956584 Vib (Bot) 14 0.368625D+00 -0.433415 -0.997975 Vib (Bot) 15 0.270115D+00 -0.568452 -1.308908 Vib (V=0) 0.322436D+05 4.508444 10.381075 Vib (V=0) 1 0.586085D+01 0.767961 1.768295 Vib (V=0) 2 0.480255D+01 0.681472 1.569148 Vib (V=0) 3 0.435649D+01 0.639137 1.471668 Vib (V=0) 4 0.336888D+01 0.527485 1.214580 Vib (V=0) 5 0.268564D+01 0.429049 0.987921 Vib (V=0) 6 0.219451D+01 0.341338 0.785960 Vib (V=0) 7 0.170235D+01 0.231050 0.532013 Vib (V=0) 8 0.164568D+01 0.216346 0.498155 Vib (V=0) 9 0.150811D+01 0.178432 0.410855 Vib (V=0) 10 0.133077D+01 0.124104 0.285760 Vib (V=0) 11 0.128141D+01 0.107687 0.247958 Vib (V=0) 12 0.114197D+01 0.057654 0.132754 Vib (V=0) 13 0.113056D+01 0.053295 0.122717 Vib (V=0) 14 0.112120D+01 0.049682 0.114396 Vib (V=0) 15 0.106830D+01 0.028692 0.066066 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.630788D+08 7.799883 17.959895 Rotational 0.115582D+07 6.062889 13.960319 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000676 0.000005268 -0.000004287 2 6 -0.000010159 -0.000004769 0.000001515 3 6 -0.000002589 0.000005498 0.000004012 4 1 -0.000007205 -0.000000006 0.000000499 5 1 -0.000007753 -0.000001068 -0.000001078 6 1 -0.000000812 0.000007520 -0.000005989 7 6 0.000002487 0.000008213 -0.000007092 8 1 -0.000001635 0.000010126 -0.000008339 9 1 0.000003789 0.000009329 -0.000009941 10 1 0.000004536 0.000007450 -0.000008528 11 1 0.000005391 0.000002721 -0.000003417 12 1 -0.000002194 0.000002428 -0.000002495 13 1 0.000003836 -0.000001575 0.000001220 14 8 -0.000001095 -0.000004382 -0.000002645 15 6 0.000002015 -0.000004081 0.000007601 16 1 0.000004559 -0.000010495 0.000007268 17 6 0.000004833 -0.000011279 0.000008529 18 1 0.000001020 -0.000005197 0.000006026 19 1 0.000001180 -0.000010267 0.000009748 20 1 0.000007761 -0.000007234 0.000006865 21 1 -0.000001689 -0.000006663 0.000008224 22 17 -0.000005604 0.000008462 -0.000007700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011279 RMS 0.000006009 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012474 RMS 0.000002605 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03867 0.00110 0.00157 0.00263 0.00309 Eigenvalues --- 0.00399 0.00541 0.01207 0.02280 0.02978 Eigenvalues --- 0.03171 0.03441 0.03691 0.03986 0.04344 Eigenvalues --- 0.04436 0.04478 0.04497 0.04772 0.04962 Eigenvalues --- 0.05105 0.06125 0.07285 0.07369 0.08495 Eigenvalues --- 0.09226 0.09657 0.10126 0.10508 0.11406 Eigenvalues --- 0.11774 0.12020 0.12036 0.12495 0.12827 Eigenvalues --- 0.14306 0.15734 0.16040 0.17578 0.18270 Eigenvalues --- 0.21342 0.23803 0.26422 0.27876 0.28151 Eigenvalues --- 0.28407 0.30642 0.32105 0.32524 0.32622 Eigenvalues --- 0.32987 0.33347 0.33427 0.33570 0.33643 Eigenvalues --- 0.33963 0.34388 0.34977 0.37775 0.38369 Eigenvectors required to have negative eigenvalues: R14 R7 R10 R5 D22 1 0.68764 -0.53520 -0.36367 0.12914 0.11607 D20 D26 D8 D2 A12 1 -0.10669 -0.07128 -0.07102 -0.07097 0.06816 Angle between quadratic step and forces= 74.71 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036763 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84299 0.00000 0.00000 0.00002 0.00002 2.84302 R2 2.88488 -0.00000 0.00000 -0.00000 -0.00000 2.88488 R3 2.07597 0.00000 0.00000 0.00000 0.00000 2.07597 R4 2.06597 0.00000 0.00000 -0.00000 -0.00000 2.06597 R5 2.70765 0.00000 0.00000 -0.00000 -0.00000 2.70765 R6 2.05110 0.00000 0.00000 0.00000 0.00000 2.05110 R7 4.25206 -0.00000 0.00000 -0.00011 -0.00011 4.25196 R8 2.05932 -0.00000 0.00000 -0.00000 -0.00000 2.05932 R9 2.06338 0.00000 0.00000 0.00001 0.00001 2.06339 R10 2.36785 0.00000 0.00000 0.00009 0.00009 2.36794 R11 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R12 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 R13 2.06398 0.00000 0.00000 0.00000 0.00000 2.06398 R14 2.69937 -0.00000 0.00000 -0.00018 -0.00018 2.69919 R15 2.62480 0.00000 0.00000 0.00002 0.00002 2.62482 R16 2.09500 0.00000 0.00000 -0.00000 -0.00000 2.09500 R17 2.90053 0.00000 0.00000 -0.00000 -0.00000 2.90053 R18 2.09905 0.00000 0.00000 -0.00001 -0.00001 2.09904 R19 2.06804 0.00000 0.00000 0.00000 0.00000 2.06804 R20 2.07215 -0.00000 0.00000 -0.00000 -0.00000 2.07214 R21 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A1 2.02965 0.00000 0.00000 -0.00004 -0.00004 2.02962 A2 1.82670 0.00000 0.00000 0.00007 0.00007 1.82676 A3 1.90935 -0.00000 0.00000 -0.00003 -0.00003 1.90932 A4 1.90193 -0.00000 0.00000 0.00002 0.00002 1.90195 A5 1.93790 -0.00000 0.00000 -0.00001 -0.00001 1.93788 A6 1.84641 0.00000 0.00000 0.00000 0.00000 1.84641 A7 2.07643 -0.00000 0.00000 -0.00001 -0.00001 2.07643 A8 1.99711 0.00000 0.00000 0.00001 0.00001 1.99711 A9 1.79484 0.00000 0.00000 -0.00005 -0.00005 1.79479 A10 2.01875 0.00000 0.00000 0.00000 0.00000 2.01875 A11 1.90230 -0.00000 0.00000 -0.00001 -0.00001 1.90228 A12 1.58429 0.00000 0.00000 0.00007 0.00007 1.58436 A13 1.99136 -0.00000 0.00000 -0.00000 -0.00000 1.99135 A14 1.99082 -0.00001 0.00000 -0.00006 -0.00006 1.99077 A15 1.84096 0.00001 0.00000 0.00015 0.00015 1.84112 A16 1.94115 0.00000 0.00000 0.00000 0.00000 1.94115 A17 1.83526 -0.00000 0.00000 -0.00004 -0.00004 1.83522 A18 1.84792 -0.00000 0.00000 -0.00005 -0.00005 1.84787 A19 1.94072 0.00000 0.00000 -0.00001 -0.00001 1.94072 A20 1.93754 0.00000 0.00000 0.00000 0.00000 1.93754 A21 1.92721 -0.00000 0.00000 0.00001 0.00001 1.92722 A22 1.88630 0.00000 0.00000 0.00001 0.00001 1.88631 A23 1.89039 0.00000 0.00000 -0.00001 -0.00001 1.89039 A24 1.87970 -0.00000 0.00000 -0.00000 -0.00000 1.87970 A25 1.89173 -0.00001 0.00000 -0.00012 -0.00012 1.89161 A26 1.94746 -0.00000 0.00000 -0.00001 -0.00001 1.94746 A27 1.98231 0.00001 0.00000 0.00003 0.00003 1.98234 A28 1.94065 -0.00000 0.00000 -0.00002 -0.00002 1.94063 A29 1.87821 -0.00000 0.00000 0.00001 0.00001 1.87821 A30 1.83176 0.00000 0.00000 0.00000 0.00000 1.83177 A31 1.87545 -0.00000 0.00000 -0.00002 -0.00002 1.87543 A32 1.92857 0.00000 0.00000 0.00001 0.00001 1.92858 A33 1.94518 -0.00000 0.00000 -0.00002 -0.00002 1.94517 A34 1.92965 0.00000 0.00000 0.00002 0.00002 1.92967 A35 1.88907 -0.00000 0.00000 -0.00001 -0.00001 1.88906 A36 1.88259 -0.00000 0.00000 0.00000 0.00000 1.88259 A37 1.88689 -0.00000 0.00000 -0.00001 -0.00001 1.88688 A38 3.23636 0.00001 0.00000 0.00018 0.00018 3.23654 A39 3.17144 -0.00000 0.00000 0.00003 0.00003 3.17148 D1 -3.07473 -0.00000 0.00000 0.00033 0.00033 -3.07440 D2 -0.58462 -0.00000 0.00000 0.00033 0.00033 -0.58430 D3 1.10515 0.00000 0.00000 0.00038 0.00038 1.10553 D4 -0.97560 0.00000 0.00000 0.00037 0.00037 -0.97523 D5 1.51450 0.00000 0.00000 0.00037 0.00037 1.51488 D6 -3.07892 0.00000 0.00000 0.00043 0.00043 -3.07848 D7 0.99621 0.00000 0.00000 0.00040 0.00040 0.99661 D8 -2.79687 -0.00000 0.00000 0.00040 0.00040 -2.79648 D9 -1.10711 0.00000 0.00000 0.00045 0.00045 -1.10665 D10 -1.14798 0.00000 0.00000 0.00042 0.00042 -1.14756 D11 0.95274 0.00000 0.00000 0.00043 0.00043 0.95317 D12 3.03623 0.00000 0.00000 0.00043 0.00043 3.03666 D13 3.07695 0.00000 0.00000 0.00035 0.00035 3.07730 D14 -1.10552 0.00000 0.00000 0.00036 0.00036 -1.10516 D15 0.97798 0.00000 0.00000 0.00036 0.00036 0.97833 D16 1.04998 0.00000 0.00000 0.00034 0.00034 1.05032 D17 -3.13248 0.00000 0.00000 0.00035 0.00035 -3.13213 D18 -1.04899 0.00000 0.00000 0.00035 0.00035 -1.04864 D19 -3.04464 0.00000 0.00000 0.00015 0.00015 -3.04449 D20 -0.78715 0.00000 0.00000 0.00010 0.00010 -0.78706 D21 1.23323 0.00000 0.00000 0.00011 0.00011 1.23334 D22 0.75622 0.00000 0.00000 0.00015 0.00015 0.75637 D23 3.01370 0.00000 0.00000 0.00010 0.00010 3.01380 D24 -1.24910 0.00000 0.00000 0.00010 0.00010 -1.24900 D25 -0.99682 0.00000 0.00000 0.00008 0.00008 -0.99674 D26 1.26066 -0.00000 0.00000 0.00002 0.00002 1.26069 D27 -3.00214 -0.00000 0.00000 0.00003 0.00003 -3.00211 D28 3.03555 0.00000 0.00000 0.00003 0.00003 3.03558 D29 0.91440 -0.00000 0.00000 -0.00003 -0.00003 0.91437 D30 -1.11862 0.00000 0.00000 0.00004 0.00004 -1.11858 D31 2.17033 -0.00000 0.00000 -0.00026 -0.00026 2.17007 D32 -1.98620 0.00000 0.00000 -0.00023 -0.00023 -1.98643 D33 0.13172 0.00000 0.00000 -0.00025 -0.00025 0.13146 D34 1.04024 -0.00000 0.00000 -0.00005 -0.00005 1.04019 D35 3.14140 -0.00000 0.00000 -0.00006 -0.00006 3.14133 D36 -1.04266 -0.00000 0.00000 -0.00007 -0.00007 -1.04273 D37 -3.07821 0.00000 0.00000 -0.00003 -0.00003 -3.07824 D38 -0.97706 0.00000 0.00000 -0.00004 -0.00004 -0.97710 D39 1.12207 0.00000 0.00000 -0.00005 -0.00005 1.12202 D40 -1.11373 -0.00000 0.00000 -0.00003 -0.00003 -1.11376 D41 0.98743 -0.00000 0.00000 -0.00004 -0.00004 0.98738 D42 3.08656 -0.00000 0.00000 -0.00005 -0.00005 3.08650 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001097 0.001800 YES RMS Displacement 0.000368 0.001200 YES Predicted change in Energy=-6.097996D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5266 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0986 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4328 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0854 -DE/DX = 0.0 ! ! R7 R(2,22) 2.2501 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0919 -DE/DX = 0.0 ! ! R10 R(3,13) 1.253 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0902 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0934 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0922 -DE/DX = 0.0 ! ! R14 R(13,14) 1.4284 -DE/DX = 0.0 ! ! R15 R(14,15) 1.389 -DE/DX = 0.0 ! ! R16 R(15,16) 1.1086 -DE/DX = 0.0 ! ! R17 R(15,17) 1.5349 -DE/DX = 0.0 ! ! R18 R(15,21) 1.1108 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0944 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0965 -DE/DX = 0.0 ! ! R21 R(17,20) 1.0945 -DE/DX = 0.0 ! ! A1 A(2,1,7) 116.2905 -DE/DX = 0.0 ! ! A2 A(2,1,11) 104.6621 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.3978 -DE/DX = 0.0 ! ! A4 A(7,1,11) 108.9727 -DE/DX = 0.0 ! ! A5 A(7,1,12) 111.0333 -DE/DX = 0.0 ! ! A6 A(11,1,12) 105.7914 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.9708 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.4258 -DE/DX = 0.0 ! ! A9 A(1,2,22) 102.8367 -DE/DX = 0.0 ! ! A10 A(3,2,6) 115.6658 -DE/DX = 0.0 ! ! A11 A(3,2,22) 108.9935 -DE/DX = 0.0 ! ! A12 A(6,2,22) 90.7732 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.0964 -DE/DX = 0.0 ! ! A14 A(2,3,5) 114.0658 -DE/DX = 0.0 ! ! A15 A(2,3,13) 105.4795 -DE/DX = 0.0 ! ! A16 A(4,3,5) 111.2195 -DE/DX = 0.0 ! ! A17 A(4,3,13) 105.1524 -DE/DX = 0.0 ! ! A18 A(5,3,13) 105.8779 -DE/DX = 0.0 ! ! A19 A(1,7,8) 111.1951 -DE/DX = 0.0 ! ! A20 A(1,7,9) 111.0127 -DE/DX = 0.0 ! ! A21 A(1,7,10) 110.4212 -DE/DX = 0.0 ! ! A22 A(8,7,9) 108.0771 -DE/DX = 0.0 ! ! A23 A(8,7,10) 108.3116 -DE/DX = 0.0 ! ! A24 A(9,7,10) 107.6991 -DE/DX = 0.0 ! ! A25 A(13,14,15) 108.3882 -DE/DX = 0.0 ! ! A26 A(14,15,16) 111.5815 -DE/DX = 0.0 ! ! A27 A(14,15,17) 113.5779 -DE/DX = 0.0 ! ! A28 A(14,15,21) 111.1909 -DE/DX = 0.0 ! ! A29 A(16,15,17) 107.6132 -DE/DX = 0.0 ! ! A30 A(16,15,21) 104.9523 -DE/DX = 0.0 ! ! A31 A(17,15,21) 107.4556 -DE/DX = 0.0 ! ! A32 A(15,17,18) 110.4988 -DE/DX = 0.0 ! ! A33 A(15,17,19) 111.4508 -DE/DX = 0.0 ! ! A34 A(15,17,20) 110.5606 -DE/DX = 0.0 ! ! A35 A(18,17,19) 108.2357 -DE/DX = 0.0 ! ! A36 A(18,17,20) 107.8644 -DE/DX = 0.0 ! ! A37 A(19,17,20) 108.1109 -DE/DX = 0.0 ! ! A38 L(3,13,14,7,-1) 185.43 -DE/DX = 0.0 ! ! A39 L(3,13,14,7,-2) 181.7104 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -176.1688 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -33.4964 -DE/DX = 0.0 ! ! D3 D(7,1,2,22) 63.3202 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -55.8978 -DE/DX = 0.0 ! ! D5 D(11,1,2,6) 86.7746 -DE/DX = 0.0 ! ! D6 D(11,1,2,22) -176.4089 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 57.0785 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -160.2491 -DE/DX = 0.0 ! ! D9 D(12,1,2,22) -63.4325 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) -65.7746 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) 54.588 -DE/DX = 0.0 ! ! D12 D(2,1,7,10) 173.9634 -DE/DX = 0.0 ! ! D13 D(11,1,7,8) 176.2961 -DE/DX = 0.0 ! ! D14 D(11,1,7,9) -63.3414 -DE/DX = 0.0 ! ! D15 D(11,1,7,10) 56.034 -DE/DX = 0.0 ! ! D16 D(12,1,7,8) 60.1596 -DE/DX = 0.0 ! ! D17 D(12,1,7,9) -179.4779 -DE/DX = 0.0 ! ! D18 D(12,1,7,10) -60.1025 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -174.4449 -DE/DX = 0.0 ! ! D20 D(1,2,3,5) -45.1006 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) 70.6588 -DE/DX = 0.0 ! ! D22 D(6,2,3,4) 43.3281 -DE/DX = 0.0 ! ! D23 D(6,2,3,5) 172.6724 -DE/DX = 0.0 ! ! D24 D(6,2,3,13) -71.5681 -DE/DX = 0.0 ! ! D25 D(22,2,3,4) -57.1136 -DE/DX = 0.0 ! ! D26 D(22,2,3,5) 72.2308 -DE/DX = 0.0 ! ! D27 D(22,2,3,13) -172.0098 -DE/DX = 0.0 ! ! D28 D(2,3,14,15) 173.9243 -DE/DX = 0.0 ! ! D29 D(4,3,14,15) 52.3913 -DE/DX = 0.0 ! ! D30 D(5,3,14,15) -64.092 -DE/DX = 0.0 ! ! D31 D(13,14,15,16) 124.3509 -DE/DX = 0.0 ! ! D32 D(13,14,15,17) -113.8006 -DE/DX = 0.0 ! ! D33 D(13,14,15,21) 7.5468 -DE/DX = 0.0 ! ! D34 D(14,15,17,18) 59.6016 -DE/DX = 0.0 ! ! D35 D(14,15,17,19) 179.9888 -DE/DX = 0.0 ! ! D36 D(14,15,17,20) -59.7399 -DE/DX = 0.0 ! ! D37 D(16,15,17,18) -176.3687 -DE/DX = 0.0 ! ! D38 D(16,15,17,19) -55.9815 -DE/DX = 0.0 ! ! D39 D(16,15,17,20) 64.2898 -DE/DX = 0.0 ! ! D40 D(21,15,17,18) -63.8118 -DE/DX = 0.0 ! ! D41 D(21,15,17,19) 56.5754 -DE/DX = 0.0 ! ! D42 D(21,15,17,20) 176.8467 -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 0.806423D+00 0.204972D+01 0.683714D+01 x -0.285759D+00 -0.726327D+00 -0.242277D+01 y 0.899309D-01 0.228581D+00 0.762466D+00 z -0.748714D+00 -0.190304D+01 -0.634786D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.174329D+03 0.258328D+02 0.287429D+02 aniso 0.119907D+03 0.177684D+02 0.197700D+02 xx 0.213890D+03 0.316952D+02 0.352656D+02 yx 0.534665D+02 0.792292D+01 0.881544D+01 yy 0.166810D+03 0.247187D+02 0.275032D+02 zx -0.151328D+02 -0.224245D+01 -0.249506D+01 zy -0.195126D+02 -0.289147D+01 -0.321720D+01 zz 0.142287D+03 0.210847D+02 0.234599D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.45325136 0.28846344 0.42893477 6 -0.63510558 -0.30187989 -2.34613792 6 1.58366491 -0.08060499 -3.88219467 1 1.24587499 -0.36671638 -5.89337468 1 2.67234942 1.63946725 -3.54504220 1 -1.87716122 -1.86973985 -2.80012952 6 -2.84108815 -0.14913123 1.98755425 1 -4.34453425 1.14226543 1.42542310 1 -3.53475817 -2.08126242 1.75367285 1 -2.45434173 0.14012798 3.99423044 1 1.05049010 -0.95721149 1.13371122 1 0.25074688 2.21501795 0.67591781 1 2.98590583 -1.87328475 -3.22894100 8 4.75472865 -3.83443567 -2.67057095 6 6.73258662 -3.67954244 -4.38919282 1 8.58253924 -3.50585303 -3.42144256 6 6.89089121 -5.95271714 -6.18382224 1 5.14587809 -6.13387282 -7.27876067 1 8.47172029 -5.76259684 -7.50995320 1 7.15460800 -7.70434111 -5.11590111 1 6.57613414 -1.95286476 -5.57244984 17 -3.54816850 2.47705320 -3.71421741 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.806423D+00 0.204972D+01 0.683714D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.806423D+00 0.204972D+01 0.683714D+01 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 0.174329D+03 0.258328D+02 0.287429D+02 aniso 0.119907D+03 0.177684D+02 0.197700D+02 xx 0.217237D+03 0.321912D+02 0.358176D+02 yx -0.569136D+02 -0.843373D+01 -0.938379D+01 yy 0.164309D+03 0.243480D+02 0.270908D+02 zx -0.610146D+01 -0.904143D+00 -0.100599D+01 zy -0.213820D+01 -0.316848D+00 -0.352541D+00 zz 0.141440D+03 0.209593D+02 0.233203D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H14Cl1O1(1-)\ESSELMAN \19-May-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-311+G(2d,p) Freq\\C6H14OCl(-1)\\-1,1\C,-0.307792998,-0.1312661112,- 0.1427704266\C,0.129011644,0.013378469,1.2895840972\C,1.5123192777,-0. 1695474712,1.615148671\H,1.7254382597,-0.1414686817,2.6834832277\H,1.9 69040794,-1.042198833,1.143850807\H,-0.383327129,0.7974438775,1.838063 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MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 49 minutes 58.8 seconds. Elapsed time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 245 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 11:35:37 2025.