Gaussian 09 GINC-KIMIK2077 CBGUSER 000298842 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 259.2202609999998 0 1 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.4,15.1/rA:33SS1P4OOCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s6;s7;s7;s4;s5;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16897.inp" -scrdir="/scratch/" chk=000298842.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 3 6 3 4 5 10 11 7 17 18 8 9 12 23 13 24 15 19 20 16 21 22 14 25 14 26 33 27 28 29 30 31 32 2.0701 1.8455 1.9118 1.6539 1.6535 1.4615 1.4615 1.4908 1.1098 1.1098 1.4045 1.4045 1.397 1.0893 1.397 1.0893 1.5178 1.1047 1.1079 1.5178 1.108 1.1048 1.3986 1.089 1.3986 1.089 1.0884 1.0957 1.0994 1.098 1.0957 1.098 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 1 1 1 2 2 4 3 3 1 1 1 7 7 17 6 6 8 7 7 12 7 7 13 4 4 4 15 15 19 5 5 5 16 16 21 8 8 14 9 9 14 12 12 13 10 10 10 27 27 28 11 11 11 30 30 31 1 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 2 4 5 4 5 5 10 11 7 17 18 17 18 18 8 9 9 12 23 23 13 24 24 15 19 20 19 20 20 16 21 22 21 22 22 14 25 25 14 26 26 13 33 33 27 28 29 28 29 29 30 31 32 31 32 32 101.9994 121.1586 98.496 98.035 116.7928 117.0301 101.5463 118.4287 118.3923 103.1646 110.4465 110.4278 112.9148 112.9099 107.0052 120.165 120.1686 119.6664 120.0128 120.0935 119.8925 120.0128 120.0953 119.8907 102.8424 109.7395 109.2246 112.0944 112.0457 110.5934 102.8629 109.4464 109.4731 111.9934 112.0886 110.6699 120.2121 119.8169 119.9709 120.212 119.817 119.9708 119.8834 120.058 120.0585 111.4302 110.9319 111.3589 108.058 108.3092 106.5578 111.4442 111.3549 110.9124 108.3083 108.06 106.5665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 6 6 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 1 1 17 17 18 18 6 6 9 9 6 6 8 8 7 7 23 23 7 7 24 24 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 8 8 25 25 9 9 26 26 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 3 3 3 6 6 6 4 4 4 5 5 5 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 2 4 5 7 17 18 10 10 10 11 11 11 15 19 20 16 21 22 8 9 8 9 8 9 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 12 33 12 33 -179.9487 -51.419 51.6118 179.9972 59.0694 -59.09 -155.8109 -24.3964 104.1241 159.565 28.3692 -99.9996 -178.2313 -58.7808 62.6114 -179.5956 -60.3863 61.0728 89.924 -90.0258 -150.8424 29.2077 -29.2847 150.7654 179.8131 -0.5869 -0.2368 179.3632 -179.8125 0.5844 0.2374 -179.3657 0.063 179.9157 -179.5378 0.3149 -0.0643 -179.9176 179.5397 -0.3136 -177.9458 -57.5039 60.9991 64.2528 -175.3053 -56.8023 -60.7729 59.669 178.1721 177.9692 -60.9699 57.5286 60.5482 -178.3909 -59.8923 -64.5339 56.5269 175.0255 0.1111 179.9667 -179.7414 0.1142 -0.1105 -179.966 179.7426 -0.1129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 166 198 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 48589 LenC2= 8772 LenP2D= 26204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.06D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00195 0.00425 0.00470 0.00512 0.00540 0.00552 0.01273 0.01436 0.01578 0.02024 0.02082 0.02103 0.02107 0.02113 0.02119 0.02121 0.02147 0.04832 0.05528 0.05664 0.05673 0.05769 0.05786 0.05803 0.05936 0.06295 0.06734 0.08737 0.10937 0.11229 0.11375 0.11621 0.12871 0.13564 0.13705 0.14406 0.15821 0.15946 0.15990 0.16000 0.16003 0.16008 0.16019 0.16033 0.16076 0.16141 0.16261 0.16633 0.17243 0.18913 0.20800 0.22002 0.22058 0.22387 0.23020 0.23518 0.24739 0.25754 0.26595 0.27396 0.27936 0.30799 0.31719 0.32604 0.32630 0.32734 0.32868 0.32962 0.33315 0.33730 0.33772 0.33870 0.33913 0.34097 0.34223 0.34354 0.34459 0.34894 0.34923 0.34943 0.34998 0.35247 0.37228 0.38285 0.41501 0.41833 0.42286 0.43954 0.45238 0.45830 0.45859 0.48727 RFO step: Lambda=-8.85929436D-09. 1 2 0.00078309 0.00000029 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 4.28309 3.66699 3.90591 3.31698 3.27985 2.81466 2.82756 2.84721 2.07899 2.07698 2.68374 2.68329 2.66791 2.07207 2.66839 2.07243 2.88456 2.09129 2.09301 2.88216 2.09181 2.08991 2.67349 2.07038 2.67337 2.07048 2.07061 2.08965 2.08505 2.08486 2.08977 2.08499 2.08437 1.71699 2.05655 1.83223 1.72783 2.01651 2.08178 1.69169 2.05962 2.05111 1.88021 1.85211 1.84426 1.97740 1.97799 1.92187 2.10109 2.10712 2.07498 2.10455 2.08318 2.09545 2.10477 2.08415 2.09427 1.85479 1.90181 1.90098 1.95610 1.94915 1.89952 1.85016 1.89565 1.89516 1.95384 1.95680 1.90967 2.09613 2.09228 2.09478 2.09582 2.09260 2.09477 2.09009 2.09659 2.09650 1.91451 1.93647 1.93269 1.89244 1.89296 1.89373 1.91433 1.93423 1.93194 1.89189 1.89433 1.89618 3.11981 -0.89039 0.84998 3.12629 1.00327 -1.03750 -1.61744 0.67878 2.89809 -3.14117 0.88880 -1.28361 -3.03241 -0.92141 1.14849 -3.07717 -0.97481 1.10041 1.54874 -1.58894 -2.69129 0.45421 -0.48509 2.66041 3.13718 -0.00565 -0.00825 3.13211 -3.13691 0.00371 0.00854 -3.13403 0.00364 -3.13741 -3.13671 0.00543 -0.00421 3.13668 3.13836 -0.00393 -3.13360 -1.04315 1.06087 1.07388 -3.11885 -1.01483 -1.06274 1.02771 3.13173 3.13805 -1.05689 1.04821 1.07391 -3.12103 -1.01592 -1.07998 1.00826 3.11337 0.00082 -3.14100 -3.14132 0.00005 -0.00054 3.14128 -3.14142 0.00040 -0.00003 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-0.00003 -0.00001 -0.00002 -0.00006 -0.00004 -0.00005 -0.00003 -0.00002 -0.00004 -0.00001 0.00000 -0.00001 -0.00010 -0.00008 -0.00010 0.00000 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00002 4.28288 3.66707 3.90592 3.31700 3.27986 2.81471 2.82764 2.84720 2.07899 2.07697 2.68372 2.68331 2.66792 2.07207 2.66839 2.07243 2.88455 2.09128 2.09301 2.88215 2.09180 2.08990 2.67349 2.07038 2.67338 2.07048 2.07061 2.08965 2.08505 2.08486 2.08977 2.08499 2.08437 1.71708 2.05647 1.83233 1.72781 2.01643 2.08191 1.69164 2.05953 2.05111 1.88024 1.85206 1.84423 1.97742 1.97799 1.92190 2.10108 2.10713 2.07497 2.10454 2.08321 2.09543 2.10478 2.08412 2.09428 1.85476 1.90182 1.90098 1.95609 1.94915 1.89955 1.85012 1.89563 1.89512 1.95388 1.95681 1.90970 2.09614 2.09227 2.09478 2.09582 2.09259 2.09478 2.09009 2.09658 2.09652 1.91451 1.93647 1.93269 1.89245 1.89295 1.89373 1.91436 1.93422 1.93192 1.89189 1.89433 1.89618 3.11971 -0.89056 0.84977 3.12558 1.00255 -1.03821 -1.61720 0.67895 2.89835 -3.14151 0.88848 -1.28386 -3.03279 -0.92182 1.14812 -3.07707 -0.97469 1.10054 1.54884 -1.58889 -2.69122 0.45424 -0.48498 2.66048 3.13712 -0.00569 -0.00827 3.13211 -3.13684 0.00376 0.00857 -3.13402 0.00365 -3.13740 -3.13672 0.00542 -0.00424 3.13666 3.13836 -0.00393 -3.13364 -1.04317 1.06084 1.07386 -3.11886 -1.01485 -1.06280 1.02767 3.13168 3.13802 -1.05692 1.04818 1.07390 -3.12103 -1.01594 -1.08007 1.00818 3.11327 0.00082 -3.14098 -3.14132 0.00007 -0.00053 3.14127 -3.14143 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.002708 0.000783 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468043e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 3 6 3 4 5 10 11 7 17 18 8 9 12 23 13 24 15 19 20 16 21 22 14 25 14 26 33 27 28 29 30 31 32 2.2665 1.9405 2.0669 1.7553 1.7356 1.4895 1.4963 1.5067 1.1002 1.0991 1.4202 1.4199 1.4118 1.0965 1.4121 1.0967 1.5264 1.1067 1.1076 1.5252 1.1069 1.1059 1.4148 1.0956 1.4147 1.0956 1.0957 1.1058 1.1034 1.1033 1.1059 1.1033 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 3 1 1 1 2 2 4 3 3 1 1 1 7 7 17 6 6 8 7 7 12 7 7 13 4 4 4 15 15 19 5 5 5 16 16 21 8 8 14 9 9 14 12 12 13 10 10 10 27 27 28 11 11 11 30 30 31 1 3 3 3 3 3 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 6 2 4 5 4 5 5 10 11 7 17 18 17 18 18 8 9 9 12 23 23 13 24 24 15 19 20 19 20 20 16 21 22 21 22 22 14 25 25 14 26 26 13 33 33 27 28 29 28 29 29 30 31 32 31 32 32 98.3765 117.8314 104.979 98.9973 115.5373 119.2771 96.9264 118.0078 117.5199 107.7282 106.1183 105.6685 113.2967 113.3307 110.1153 120.3834 120.7288 118.8874 120.5818 119.3576 120.0605 120.5945 119.4129 119.9926 106.2716 108.9655 108.9184 112.0765 111.6781 108.8344 106.0061 108.6126 108.5846 111.9466 112.1163 109.4159 120.0991 119.8786 120.0223 120.0818 119.897 120.0212 119.7536 120.1256 120.1208 109.6931 110.9517 110.7352 108.4287 108.4586 108.5029 109.6831 110.8234 110.6918 108.3971 108.5374 108.6431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 6 6 3 3 3 1 2 5 1 2 4 3 3 3 3 3 3 1 1 17 17 18 18 6 6 9 9 6 6 8 8 7 7 23 23 7 7 24 24 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 8 8 25 25 9 9 26 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 3 3 3 6 6 6 4 4 4 5 5 5 10 10 10 11 11 11 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 2 4 5 7 17 18 10 10 10 11 11 11 15 19 20 16 21 22 8 9 8 9 8 9 12 23 12 23 13 24 13 24 14 25 14 25 14 26 14 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 13 33 13 33 12 33 12 178.7522 -51.0154 48.7001 179.123 57.4829 -59.4442 -92.6727 38.891 166.0485 -179.9755 50.9242 -73.5456 -173.7442 -52.793 65.8037 -176.3089 -55.8524 63.0491 88.7363 -91.0398 -154.1994 26.0246 -27.7936 152.4303 179.7472 -0.3236 -0.4726 179.4565 -179.7316 0.2125 0.489 -179.5669 0.2086 -179.7603 -179.7201 0.311 -0.2414 179.7184 179.8149 -0.2254 -179.5418 -59.7678 60.7835 61.529 -178.697 -58.1457 -60.8903 58.8837 179.435 179.797 -60.5555 60.0582 61.5306 -178.8219 -58.2082 -61.8782 57.7692 178.383 0.0469 -179.9661 -179.9842 0.0028 -0.0307 179.9823 -179.9904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.2202609999998 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.4,15.1/rA:33SS1P4OOCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s6;s7;s7;s4;s5;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.469223 0.000000 2.070115 1.911753 0.000000 2.834176 3.039878 1.653935 0.000000 2.824268 3.043390 1.653540 2.562130 0.000000 1.845463 4.867755 3.046244 3.087298 3.078529 0.000000 2.623209 6.032337 4.350390 4.454666 4.444224 1.490756 0.000000 3.397884 6.739183 5.148987 5.554696 4.951859 2.509833 1.404520 0.000000 3.399062 6.739738 5.149728 4.964547 5.545950 2.509871 1.404512 2.428594 0.000000 4.206756 3.298894 2.678284 1.461547 3.532569 4.526734 5.879827 7.010151 6.275668 0.000000 4.213302 3.324298 2.677380 3.490320 1.461484 4.510854 5.871037 6.276474 6.997379 3.979638 0.000000 4.562236 7.958410 6.446929 6.819997 6.337287 3.791978 2.426372 1.397029 2.798492 8.265984 7.658008 0.000000 4.563121 7.958891 6.447529 6.350096 6.810192 3.792009 2.426372 2.798491 1.397037 7.654968 8.257412 2.421094 0.000000 5.047629 8.505446 7.009054 7.161344 7.149714 4.294126 2.803372 2.423707 2.423709 8.549891 8.548183 1.398644 1.398639 0.000000 5.026857 4.780840 3.911170 2.329393 4.593989 4.899105 6.133394 7.382373 6.299396 1.517826 5.128221 8.557613 7.646016 8.675281 0.000000 5.014956 4.787528 3.911001 4.591601 2.329664 4.885677 6.115806 6.276427 7.367306 5.193416 1.517811 7.621902 8.539976 8.653662 6.114863 0.000000 2.463371 5.025290 3.179817 2.620184 3.375933 1.109765 2.177669 3.405440 2.694907 3.936194 4.730642 4.568765 4.068481 4.834840 4.023600 5.195612 0.000000 2.463176 5.025691 3.179762 3.380699 2.611041 1.109848 2.177674 2.695090 3.405252 4.760909 3.918091 4.068557 4.568594 4.834775 5.203458 4.007444 1.784311 0.000000 4.745772 3.337517 2.916170 2.108833 3.358851 5.030895 6.472727 7.481906 7.040419 1.104722 3.395176 8.804228 8.433442 9.226744 2.187600 4.590589 4.540639 5.032971 0.000000 4.416800 2.983662 2.939657 2.104745 4.139533 5.097979 6.354380 7.497499 6.649404 1.107914 4.566841 8.699977 7.983038 8.916183 2.189440 5.925433 4.591121 5.468006 1.819034 0.000000 4.456910 2.961824 2.924421 4.074481 2.107539 5.123812 6.400043 6.720054 7.532185 4.497912 1.107967 8.060404 8.746954 8.982081 5.815485 2.188816 5.464227 4.621618 3.927288 4.854617 0.000000 4.741020 3.432502 2.928980 3.289803 2.105495 4.968627 6.417026 6.996313 7.421044 3.386750 1.104819 8.391214 8.747411 9.177858 4.478945 2.187588 4.947080 4.469572 2.585574 4.031975 1.819997 0.000000 3.487415 6.531477 4.989272 5.606707 4.502101 2.721975 2.166489 1.089345 3.417431 7.052530 5.696462 2.157605 3.887807 3.409548 7.566747 5.532928 3.733382 2.495884 7.373427 7.586105 6.099260 6.518654 0.000000 3.489504 6.532553 4.990685 4.515776 5.600344 2.722065 2.166484 3.417424 1.089323 5.690317 7.033706 3.887785 2.157575 3.409516 5.558585 7.555829 2.495510 3.733130 6.554592 6.017174 7.602107 7.306616 4.320264 0.000000 5.351815 8.632670 7.186315 7.697664 6.932127 4.664681 3.412543 2.156549 3.887532 9.155455 8.163810 1.089045 3.408210 2.159646 9.514648 7.988788 5.514493 4.766800 9.624198 9.600218 8.509047 8.978842 2.481441 4.976817 0.000000 5.353161 8.633463 7.187275 6.945674 7.688779 4.664723 3.412538 3.887528 2.156554 8.155558 9.144512 3.408206 1.089040 2.159637 8.015342 9.498524 4.766651 5.514257 9.014023 8.419157 9.640316 9.564613 4.976835 2.481408 4.307915 0.000000 6.053886 5.385153 4.802364 3.317676 5.486085 5.994429 7.221564 8.477568 7.337587 2.172472 5.826455 9.645422 8.663774 9.730502 1.095702 6.835824 5.112479 6.275665 2.574312 2.553354 6.463192 5.035465 8.656483 6.547001 10.607870 8.974780 0.000000 4.847065 5.102539 4.149631 2.551481 5.035094 4.701152 5.750247 7.085247 5.688807 2.169064 5.804745 8.151370 6.975801 8.106859 1.099414 6.793917 3.757793 5.218003 3.099705 2.540932 6.459772 5.300089 7.422371 4.833148 9.162177 7.232124 1.776540 0.000000 5.178584 5.322297 4.161292 2.587006 4.468201 4.680159 5.926434 7.118690 6.175671 2.173358 4.986385 8.308506 7.518858 8.485403 1.098037 5.730991 3.750333 4.824297 2.528116 3.105665 5.833986 4.350772 7.260043 5.514219 9.235767 7.941106 1.778245 1.761379 0.000000 6.049614 5.398344 4.801602 5.467145 3.317948 5.979598 7.206976 7.324385 8.462267 5.870990 2.172612 8.650747 9.630339 9.716405 6.804123 1.095675 6.257529 5.095016 5.115427 6.571362 2.551380 2.576251 6.535106 8.640801 8.962949 10.592381 7.410228 7.580458 6.420323 0.000000 5.141272 5.356395 4.173051 4.494268 2.587044 4.626798 5.854790 6.080881 7.058326 5.115069 2.173286 7.419281 8.237050 8.396645 5.785809 1.098026 4.794476 3.680911 4.563312 5.995444 3.105239 2.526334 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8.044825 9.706330 4.815103 5.567065 8.621924 6.945228 9.998905 9.344366 5.016965 2.506391 4.347757 0.000000 5.981326 5.526242 4.924714 3.386896 5.962606 6.085122 7.156819 8.509042 7.062913 2.165740 6.220881 9.586920 8.329438 9.510995 1.105797 7.511208 5.153892 6.574523 2.544984 2.535447 6.534286 5.442046 8.822949 6.153198 10.605884 8.512390 0.000000 5.143730 5.615996 4.372956 2.662738 5.074541 4.747868 5.782365 7.124638 5.727198 2.179891 5.484943 8.194814 7.013313 8.149887 1.103359 6.568566 3.712987 5.197887 3.112475 2.540548 6.073607 4.731327 7.460174 4.874807 9.206424 7.268857 1.792091 0.000000 5.786245 5.116004 4.306195 2.667974 4.896903 5.665839 6.942942 8.179691 7.153879 2.177085 4.845334 9.390415 8.511416 9.540204 1.103258 6.032621 4.771890 5.863747 2.538159 3.107875 5.246058 3.920733 8.308732 6.411668 10.334454 8.879510 1.792346 1.790865 0.000000 6.419079 5.713973 4.905399 5.238666 3.388972 6.130397 7.422019 7.684553 8.607633 6.522412 2.164540 9.031462 9.829542 10.021231 6.948116 1.105857 6.204722 5.233572 6.580411 7.332599 2.541943 2.546150 6.983299 8.688333 9.418971 10.745123 7.965393 7.128267 6.367553 0.000000 5.375261 5.736708 4.341754 4.554793 2.665084 4.675366 5.861783 6.107718 7.042867 5.988875 2.177130 7.425129 8.212245 8.382159 6.383632 1.103329 4.782722 3.707910 6.334030 6.649385 3.109483 2.536266 5.469074 7.194319 7.844542 9.132471 7.474649 6.310857 5.991382 1.791758 0.000000 5.350153 5.213574 4.295117 5.121560 2.658778 5.200957 6.354636 6.399584 7.665856 6.523350 2.175222 7.717790 8.797180 8.823048 7.248756 1.103002 5.574927 4.238883 6.648296 7.114997 2.534769 3.108510 5.577074 7.921389 8.008056 9.787627 8.293424 7.358694 6.921837 1.793074 1.792209 0.000000 6.316879 10.026255 8.406619 8.646096 8.472657 5.446226 3.939554 3.442171 3.442174 9.298549 9.857963 2.181323 2.181213 1.095718 9.856444 9.990372 5.968480 5.964824 10.179870 8.671739 10.576103 10.169851 4.348423 4.348011 2.512857 2.512721 10.483091 9.134676 10.574669 11.054539 9.402127 9.828257 0.000000 0.5361133 0.1861004 0.1686312 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 209 210 MxSgAt= 33 MxSgA2= 33. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 48589 LenC2= 8662 LenP2D= 25691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1715.73298987939 -1715.75951027643 -0.026520397043 -1716.11038214753 -0.350871871104 -1716.10677183756 0.003610309969 -1716.14487789210 -0.038106054538 -1716.14897378801 -0.004095895911 -1716.14919922849 -0.000225440474 -1716.14923091564 -0.000031687149 -1716.14923592783 -0.000005012197 -1716.14926204551 -0.000026117676 -1716.14926249349 -0.000000447984 -1716.14926244453 0.000000048964 -1716.14926260039 -0.000000155864 -1716.14926261323 -0.000000012840 -1716.14926261375 -0.000000000513 -1716.14926261382 -0.000000000076 -1716.14926261380 0.000000000020 -1716.14926261380 0.000000000000 -1716.14926261 18 1.711376855772e+03 -7.079848361811e+03 2.138686817185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.24651314e-01 1.07100898e-02 1.44352884e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.041428668 0.001656369 -0.033861486 0.048044402 -0.002189067 -0.065312512 -0.019752818 0.000696646 0.010612302 0.003671492 0.027322068 0.022284480 0.000849341 -0.028161880 0.021442622 0.004692797 -0.000160578 0.028075249 0.000859367 0.000060805 0.008965876 0.001802473 -0.005107414 -0.000043764 0.002310994 0.004914416 -0.000029369 0.000554870 0.012192590 0.007314424 -0.000321058 -0.012031456 0.007450568 -0.005650532 -0.009514812 -0.000794083 -0.004763773 0.009935336 -0.000795217 -0.010244697 0.000414413 -0.000973738 0.002060220 0.006001518 0.004254157 0.001597656 -0.006010098 0.004153424 -0.001243209 -0.002287791 -0.006580208 -0.001117761 0.002431793 -0.006612502 0.003283897 0.000973472 -0.001485632 0.002507167 -0.002016632 0.001479992 0.002057136 0.002044257 0.001493607 0.003554742 -0.001070873 -0.001141590 0.003089109 -0.003587767 0.000471456 0.003369236 0.003319071 0.000438030 -0.002588747 -0.003836151 -0.000074829 -0.002280640 0.004034638 -0.000090294 0.005725741 0.003303560 0.000426416 -0.001500693 0.001397418 -0.003571566 0.000813711 -0.003560741 0.002803457 0.005557277 -0.003568978 0.000791161 0.000760053 0.003394178 0.003003355 -0.001236306 -0.001196180 -0.003697930 -0.005032779 0.000207872 -0.000395856 0.065312512 0.012188468 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1716.19025078323 -1716.19033498782 -0.000084204582 -1716.19033447212 0.000000515693 -1716.19045017859 -0.000115706468 -1716.19045004687 0.000000131719 -1716.19045023387 -0.000000187000 -1716.19045071226 -0.000000478384 -1716.19045072157 -0.000000009310 -1716.19045072200 -0.000000000431 -1716.19045072214 -0.000000000140 -1716.19045072219 -0.000000000052 -1716.19045072212 0.000000000072 -1716.19045072 12 1.709928864601e+03 -6.957743719070e+03 2.078605819637e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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0.74114 1.22722 0.97892 1.00912 1.08069 0.93129 1.79527 1.80459 1.79307 0.21251 0.21110 0.21258 0.64361 0.76050 0.61931 0.67016 0.92890 0.61985 0.74240 1.22707 0.95705 1.02396 1.01586 0.62596 1.83024 1.82682 1.82882 0.16443 0.16694 0.16447 0.56439 0.50522 0.56062 0.54296 0.38563 0.29198 1.13251 0.85931 0.94218 0.96526 1.27124 1.00384 1.09861 0.47822 0.28158 0.44159 1.13251 0.85931 0.94270 0.96628 1.08923 1.10935 1.17864 0.37904 0.39681 0.42457 1.17435 0.81408 0.71645 0.88154 0.88184 0.98146 0.77409 0.08197 0.34676 0.14084 1.17440 0.81403 0.75466 0.38764 0.88498 0.91877 0.77729 -0.19096 -0.21487 0.21646 1.17441 0.81405 0.75481 0.55049 0.91951 0.92977 0.75500 0.04854 0.18238 0.23565 1.17441 0.81406 0.75463 0.54746 0.92533 0.92123 0.75789 0.08926 0.14228 0.24348 1.17446 0.81427 0.75005 0.59865 0.93888 0.70492 0.92416 0.17357 0.02741 0.11439 1.17447 0.81425 0.75118 0.59958 0.75035 0.89818 0.91590 0.07777 0.09238 0.12987 1.17442 0.81416 0.75677 0.51655 0.92107 0.92754 0.75447 0.03629 0.07424 0.24227 1.17442 0.81416 0.75669 0.51601 0.91501 0.93314 0.75494 -0.00184 0.11408 0.24144 1.17443 0.81417 0.75690 0.53243 0.93936 0.90790 0.75116 0.14309 -0.02474 0.23899 1.17423 0.81437 0.72783 0.67272 0.92996 0.90886 0.87689 0.22291 0.18826 0.13536 1.17423 0.81437 0.72776 0.67571 0.92248 0.87977 0.91486 0.20544 0.14417 0.19833 0.50820 0.20009 0.50704 0.18495 0.51109 0.25223 0.51421 0.26783 0.51218 0.26043 0.51379 0.25797 0.51497 0.24314 0.51553 0.24861 0.51562 0.25488 0.51571 0.25558 0.50655 0.28126 0.50890 0.26368 0.50853 0.26102 0.50641 0.28253 0.50868 0.26227 0.50817 0.25614 0.51555 0.25303 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.047325 -0.239823 0.575184 -0.474346 -0.478444 -0.793378 0.477614 -0.364630 -0.370039 -0.220766 -0.203930 -0.217778 -0.218053 -0.233683 -0.651406 -0.657116 0.291716 0.308011 0.236685 0.217958 0.227397 0.228244 0.241898 0.235861 0.229498 0.228707 0.212192 0.227424 0.230455 0.211064 0.229052 0.235688 0.231422 0.00000 -3.14321287e-01 3.66353706e-01 1.51494194e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7989 0.9312 3.8506 4.0413 -106.2257 -104.7199 -132.1175 0.4525 9.4288 -2.1915 8.1287 9.6345 -17.7631 0.4525 9.4288 -2.1915 -154.2499 26.8822 158.9325 -17.1288 5.5491 73.4832 -35.5990 6.8945 53.8450 -13.6060 -5885.3619 -1732.1531 -1237.7676 138.1359 434.4975 166.3841 -9.6715 360.0465 -13.5034 -1189.0119 -1407.2542 -514.0604 -11.7359 114.9489 62.2286 0 -1716.1904507 2.91E-9 8.333E-6 6.0434576,7.1630036,-13.2064612,0.3364319,7.0100486,-1.6293133 C01 [X(C11H17O2P1S2)] -0.3143213 0.3663537 1.5149419 @ 0.000041231 -0.000007310 -0.000010454 0.000000294 0.000011583 0.000004219 -0.000029814 -0.000001111 -0.000011836 0.000013452 -0.000013899 0.000012643 -0.000019837 0.000018423 0.000001727 -0.000019912 -0.000004241 0.000024529 0.000009570 -0.000003027 0.000001389 0.000008208 0.000001960 -0.000002563 -0.000010517 0.000005603 -0.000000999 -0.000001889 0.000008631 -0.000004787 0.000019137 -0.000016942 0.000000873 0.000002643 0.000000443 -0.000001800 -0.000001732 0.000002278 0.000001380 -0.000003297 -0.000000973 -0.000003403 -0.000001945 -0.000002825 0.000003250 -0.000001755 0.000002754 -0.000000548 0.000000973 0.000000278 -0.000005158 -0.000001791 -0.000000043 -0.000008114 0.000000618 0.000004771 0.000006888 0.000003016 -0.000000640 -0.000000128 -0.000002580 0.000003206 -0.000001016 -0.000002457 -0.000000697 0.000000308 -0.000002827 -0.000000912 -0.000003836 0.000003375 0.000000622 0.000001624 -0.000000830 0.000000558 -0.000003953 0.000001969 0.000001985 0.000000936 0.000000590 -0.000001512 0.000003749 -0.000001943 -0.000002538 0.000003066 0.000001142 -0.000002907 0.000004165 -0.000001278 -0.000003115 -0.000003599 -0.000000921 -0.000000244 -0.000001790 -0.000000360 -0.000000163 -0.000005398 -0.000000531 0.000000003 -0.000001361 259.2202609999998 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.4,15.1/rA:33SS1P4OOCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s6;s7;s7;s4;s5;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000298842 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H17O2PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.2202609999998 0 1 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.4,15.1/rA:33SS1P4OOCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s6;s7;s7;s4;s5;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18576.inp" -scrdir="/scratch/" chk=000298842-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298842 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 32 31 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000042 0.094097 0.030093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.362976e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.0185611512 218 488 218 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.2202609999998 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.4,15.1/rA:33SS1P4OOCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s6;s7;s7;s4;s5;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.712618 0.000000 2.266513 2.066919 0.000000 3.205398 3.237465 1.755270 0.000000 3.062657 3.285308 1.735621 2.613070 0.000000 1.940489 5.137357 3.191236 3.388533 3.199386 0.000000 2.795734 6.398975 4.579620 4.799954 4.618926 1.506681 0.000000 3.570223 7.129390 5.405524 5.913057 5.162713 2.539975 1.420172 0.000000 3.599722 7.154802 5.409212 5.329868 5.731080 2.544140 1.419934 2.445701 0.000000 4.004551 3.547358 2.784750 1.489453 4.023995 4.439187 5.675848 6.917296 5.898508 0.000000 4.522162 3.716662 2.766070 3.232601 1.496281 4.571880 6.006688 6.523368 7.095645 4.524302 0.000000 4.766745 8.405906 6.745769 7.209131 6.572990 3.839143 2.459721 1.411799 2.824564 8.109700 7.932131 0.000000 4.789294 8.427869 6.749076 6.739034 7.028791 3.842197 2.459889 2.824840 1.412054 7.259938 8.409634 2.447316 0.000000 5.277924 8.990479 7.329916 7.566634 7.391674 4.350512 2.843837 2.449087 2.449037 8.261699 8.778993 1.414752 1.414686 0.000000 5.219003 4.957085 4.071672 2.413000 4.947860 5.185563 6.353668 7.663898 6.415845 1.526445 5.215230 8.806768 7.744631 8.845427 0.000000 5.377172 5.100679 4.051440 4.523145 2.413200 5.074201 6.350260 6.604139 7.563208 5.904907 1.525172 7.962111 8.774687 8.952753 6.458727 0.000000 2.482175 5.188523 3.198976 2.809166 3.380688 1.100155 2.188961 3.439051 2.721934 3.734504 4.584799 4.620319 4.114422 4.892138 4.258594 5.231031 0.000000 2.474974 5.184511 3.213612 3.576348 2.631503 1.099088 2.188547 2.721927 3.436253 4.865345 3.913990 4.112381 4.616892 4.888880 5.579278 4.164035 1.802783 0.000000 4.503209 3.013264 2.946582 2.124753 4.280203 5.246563 6.528210 7.694991 6.833738 1.106662 4.578806 8.919477 8.187886 9.139953 2.196482 6.061965 4.672176 5.585712 0.000000 3.643174 3.807655 3.051602 2.124832 4.493387 4.241866 5.277708 6.564686 5.318297 1.107574 5.263603 7.651253 6.612541 7.675268 2.192209 6.608585 3.585620 4.888437 1.800784 0.000000 4.884119 3.219239 2.947476 3.695670 2.126368 5.313790 6.741047 7.229694 7.828738 4.787086 1.106939 8.633591 9.141700 9.500776 5.625621 2.193951 5.382019 4.734324 4.586811 5.526899 0.000000 4.901826 4.009717 3.005285 2.841238 2.125256 4.787041 6.265970 6.962565 7.205705 4.013279 1.105930 8.362988 8.566842 9.081111 4.438519 2.195290 4.539926 4.253279 4.106554 4.898591 1.806183 0.000000 3.613946 6.872614 5.210290 5.931412 4.701399 2.741476 2.178542 1.096490 3.438646 7.087150 5.991901 2.178605 3.921320 3.442915 7.907321 5.912035 3.760111 2.511190 7.773604 6.863744 6.662593 6.564402 0.000000 3.667485 6.921182 5.218703 4.852765 5.754395 2.749475 2.179087 3.439246 1.096681 5.201304 7.053999 3.921241 2.178263 3.442618 5.597092 7.687300 2.509323 3.758265 6.182600 4.563073 7.773638 7.015824 4.343888 0.000000 5.548651 9.081453 7.488331 8.085933 7.175424 4.714525 3.450112 2.175913 3.920159 9.058395 8.488343 1.095598 3.441010 2.180114 9.795420 8.369743 5.570958 4.813353 9.827012 8.634562 9.161431 9.010336 2.506840 5.016836 0.000000 5.583213 9.117714 7.493734 7.330369 7.905783 4.718978 3.450367 3.920486 2.176381 7.671583 9.269033 3.441060 1.095648 2.180085 8.044825 9.706331 4.815103 5.567065 8.621924 6.945228 9.998905 9.344366 5.016965 2.506391 4.347756 0.000000 5.981326 5.526242 4.924714 3.386896 5.962606 6.085123 7.156819 8.509041 7.062913 2.165741 6.220881 9.586920 8.329438 9.510995 1.105798 7.511208 5.153892 6.574523 2.544984 2.535447 6.534286 5.442046 8.822949 6.153198 10.605884 8.512391 0.000000 5.143730 5.615995 4.372956 2.662738 5.074541 4.747868 5.782365 7.124637 5.727198 2.179891 5.484943 8.194814 7.013313 8.149887 1.103359 6.568566 3.712986 5.197887 3.112474 2.540548 6.073607 4.731328 7.460174 4.874807 9.206424 7.268858 1.792091 0.000000 5.786245 5.116003 4.306196 2.667974 4.896903 5.665839 6.942942 8.179691 7.153879 2.177085 4.845334 9.390414 8.511416 9.540205 1.103258 6.032621 4.771890 5.863748 2.538158 3.107875 5.246058 3.920734 8.308732 6.411668 10.334455 8.879510 1.792345 1.790865 0.000000 6.419080 5.713973 4.905399 5.238666 3.388972 6.130397 7.422019 7.684553 8.607633 6.522412 2.164541 9.031461 9.829542 10.021232 6.948116 1.105856 6.204723 5.233572 6.580411 7.332599 2.541943 2.546149 6.983299 8.688334 9.418972 10.745124 7.965393 7.128267 6.367554 0.000000 5.375261 5.736708 4.341754 4.554792 2.665084 4.675366 5.861783 6.107718 7.042867 5.988875 2.177130 7.425128 8.212246 8.382159 6.383631 1.103329 4.782722 3.707910 6.334030 6.649385 3.109483 2.536265 5.469075 7.194319 7.844543 9.132471 7.474648 6.310857 5.991382 1.791758 0.000000 5.350153 5.213574 4.295117 5.121560 2.658778 5.200957 6.354636 6.399584 7.665856 6.523351 2.175222 7.717790 8.797180 8.823049 7.248756 1.103002 5.574927 4.238883 6.648296 7.114997 2.534769 3.108509 5.577075 7.921390 8.008057 9.787627 8.293424 7.358694 6.921838 1.793074 1.792209 0.000000 6.316879 10.026255 8.406619 8.646096 8.472657 5.446226 3.939554 3.442171 3.442174 9.298549 9.857964 2.181323 2.181214 1.095718 9.856445 9.990373 5.968481 5.964824 10.179870 8.671739 10.576103 10.169852 4.348423 4.348011 2.512856 2.512721 10.483091 9.134676 10.574670 11.054540 9.402128 9.828257 0.000000 C11H17O2PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 259.2202609999998 AuxInfo=1/0/N:15,16,10,11,14,12,13,8,9,6,7,4,5,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,14.4,15.1/rA:33SS1P4OOCC3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s6;s7;s7;s4;s5;s8;s9;s12s13;s10;s11;s6;s6;s10;s10;s11;s11;s8;s9;s12;s13;s15;s15;s15;s16;s16;s16;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5361133 0.1861004 0.1686312 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 48589 LenC2= 8662 LenP2D= 25691. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.16D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 208 208 208 208 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1715.76376039126 -1715.37400153548 0.389758855778 -1716.04489601695 -0.670894481466 -1716.15413647537 -0.109240458422 -1716.16394379382 -0.009807318448 -1716.18833334941 -0.024389555590 -1716.19014780800 -0.001814458592 -1716.19043837356 -0.000290565557 -1716.19047982188 -0.000041448319 -1716.19048430515 -0.000004483275 -1716.19035715235 0.000127152797 -1716.19035748476 -0.000000332409 -1716.19035740701 0.000000077752 -1716.19035795118 -0.000000544164 -1716.19035797812 -0.000000026949 -1716.19035798049 -0.000000002364 -1716.19035798066 -0.000000000176 -1716.19035798072 -0.000000000052 -1716.19035798067 0.000000000048 -1716.19035798 19 1.709929381390e+03 -6.957744709272e+03 2.078606408750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185728. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 6.59D+02 1.17D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 2.86D+02 4.78D+00. 99 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 1.31D+00 1.77D-01. 99 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 6.80D-04 2.17D-03. 67 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.04D-07 2.83D-05. 9 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 7.81D-12 2.91D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.37D-15 4.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 475 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.241 -1.025 175.769 14.697 3.267 145.205 525.509 -7.621 308.709 58.818 7.124 293.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1972.800S 2018-04-18T19:13:19.000+02:00 -88.10038 -88.06173 -76.48941 -18.79562 -18.79483 -9.95829 -9.95828 -9.93851 -9.92898 -9.91500 -9.91474 -9.91428 -9.91418 -9.91383 -9.89793 -9.89621 -7.70030 -7.66225 -6.45995 -5.72430 -5.71913 -5.70909 -5.68863 -5.67501 -5.67464 -4.67649 -4.67609 -4.67539 -0.95800 -0.92591 -0.78853 -0.73440 -0.71173 -0.68805 -0.68225 -0.67512 -0.65906 -0.60083 -0.57466 -0.56204 -0.55433 -0.53113 -0.51469 -0.46679 -0.46069 -0.43315 -0.42704 -0.42460 -0.41968 -0.41478 -0.39102 -0.38170 -0.37585 -0.37110 -0.36449 -0.35800 -0.35023 -0.34566 -0.33628 -0.32890 -0.32322 -0.31162 -0.30943 -0.30664 -0.29432 -0.29172 -0.25379 -0.24808 -0.23484 -0.23024 -0.22123 -0.21102 -0.20798 -0.10002 -0.06027 -0.04569 -0.02876 -0.02236 -0.00859 0.02891 0.07824 0.08237 0.08495 0.09258 0.09833 0.10536 0.10942 0.11324 0.12405 0.12916 0.13258 0.14816 0.15515 0.15866 0.16279 0.16486 0.16659 0.17281 0.17997 0.18567 0.18757 0.18979 0.19500 0.21011 0.22874 0.24642 0.24869 0.25702 0.25993 0.26813 0.27071 0.27557 0.27950 0.28207 0.29171 0.29585 0.30359 0.31649 0.32586 0.32822 0.33169 0.33601 0.35006 0.35367 0.36068 0.36651 0.38104 0.39303 0.39434 0.39813 0.41779 0.43047 0.43656 0.44602 0.45085 0.46996 0.47903 0.49089 0.49666 0.50213 0.55998 0.57834 0.58547 0.59683 0.60251 0.60920 0.61682 0.62474 0.64782 0.65297 0.66133 0.69781 0.71674 0.72512 0.76736 0.77870 0.79357 0.80522 0.83424 0.85925 0.86866 0.87585 0.90415 0.91053 0.92793 0.94678 0.95249 0.96452 0.97095 1.00900 1.02365 1.03287 1.06401 1.06816 1.07164 1.07654 1.09233 1.10129 1.10962 1.13819 1.14488 1.18135 1.21495 1.23648 1.24667 1.29713 1.30312 1.47393 1.51706 1.63789 4.61324 4.67154 4.70124 5.12218 5.12599 5.14026 5.14702 5.20037 5.24265 6.27000 7.28568 7.32573 22.30249 22.47099 22.48311 22.51456 22.54367 22.60661 22.61103 22.61505 22.65766 22.66106 22.76584 41.42756 41.49454 166.63746 191.47464 191.55015 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S S P O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.047324 -0.240134 0.575837 -0.474517 -0.478478 -0.793492 0.477399 -0.364557 -0.369921 -0.220581 -0.204021 -0.217800 -0.218049 -0.233630 -0.651443 -0.657040 0.291782 0.308047 0.236582 0.217931 0.227389 0.228228 0.241863 0.235843 0.229503 0.228715 0.212192 0.227424 0.230452 0.211045 0.229038 0.235673 0.231397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S P O O C C C C C C C C C C C 0.047324 -0.240134 0.575837 -0.474517 -0.478478 -0.193663 0.477399 -0.122694 -0.134078 0.233932 0.251596 0.011703 0.010666 -0.002234 0.018625 0.018716 0.00000 -4.67210604e-01 -2.56569554e-01 -1.49842757e+00 2.88241347e+02 -1.02488568e+00 1.75768950e+02 1.46965531e+01 3.26691106e+00 1.45204517e+02 -16.3537 -7.2911 -0.0024 -0.0023 -0.0020 2.1125 10.9359 23.6043 26.5830 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.1087 23.3215 25.3812 31.3944 34.9380 44.9993 58.3427 64.9318 87.3934 107.5768 124.1516 143.8311 202.9766 215.3340 236.4110 240.2662 255.1714 284.9458 300.8635 318.2336 326.1699 401.5525 407.4552 454.9806 466.7570 540.9108 554.2094 616.2406 627.4765 655.8744 690.1020 700.3143 774.1736 805.2361 807.7935 809.4193 851.5080 862.7456 873.3924 895.7518 926.5723 977.5523 989.4768 997.5113 1017.0184 1024.8930 1026.0662 1073.7881 1102.5554 1104.4127 1127.5359 1130.5297 1133.1845 1173.4759 1187.1728 1220.2195 1234.9349 1250.1740 1250.6100 1324.8522 1351.2802 1352.0230 1385.7171 1392.6138 1393.2735 1440.5264 1456.6856 1457.2648 1462.9289 1475.6358 1477.7899 1482.7123 1487.1876 1487.7657 1592.0881 1611.8037 2981.4134 2990.8261 2994.0753 2995.5876 3045.7211 3055.6533 3056.5861 3090.5058 3090.9617 3106.6754 3109.8994 3123.4656 3126.2160 3137.2464 3138.2967 3150.2724 3166.3281 4.0267 3.2987 2.4834 3.6176 1.9316 3.5263 3.3863 4.8079 6.0961 6.5142 6.2421 7.8571 3.5857 2.1534 4.6719 1.3389 1.8674 3.6092 9.3356 5.5653 2.2844 2.7976 5.7990 8.6329 3.9038 7.8621 8.3398 6.3373 4.7728 6.7629 7.6336 1.6833 2.0776 3.9886 1.0919 1.0915 1.2498 4.1739 3.6255 1.4881 1.4427 1.3925 5.9857 1.3346 2.4886 2.6542 2.2384 1.4923 2.2186 2.2279 1.0946 1.3875 1.4329 1.0525 1.1103 2.1118 1.4151 1.1448 1.1492 1.2802 1.2621 1.2566 8.6768 1.2412 1.2436 2.2061 1.0411 1.0409 1.1117 1.0531 1.0525 2.3387 1.0809 1.0773 6.0599 6.1277 1.0556 1.0507 1.0368 1.0414 1.1076 1.0591 1.1064 1.0982 1.0980 1.1019 1.1023 1.0855 1.0882 1.1093 1.0922 1.0965 1.1017 0.0002 0.0011 0.0009 0.0021 0.0014 0.0042 0.0068 0.0119 0.0274 0.0444 0.0567 0.0958 0.0870 0.0588 0.1538 0.0455 0.0716 0.1727 0.4979 0.3321 0.1432 0.2658 0.5672 1.0529 0.5011 1.3553 1.5092 1.4179 1.1072 1.7141 2.1419 0.4864 0.7336 1.5238 0.4198 0.4213 0.5339 1.8304 1.6294 0.7035 0.7298 0.7840 3.4528 0.7824 1.5166 1.6426 1.3885 1.0138 1.5890 1.6011 0.8199 1.0448 1.0841 0.8540 0.9220 1.8526 1.2716 1.0542 1.0590 1.3240 1.3578 1.3534 9.8166 1.4182 1.4223 2.6973 1.3016 1.3023 1.4018 1.3511 1.3542 3.0292 1.4085 1.4049 9.0500 9.3793 5.5286 5.5376 5.4763 5.5060 6.0534 5.8265 6.0901 6.1802 6.1807 6.2662 6.2811 6.2397 6.2661 6.4326 6.3378 6.4113 6.5077 0.4988 0.1444 0.1727 0.8560 1.1659 0.6790 2.6092 0.8287 0.9081 1.9447 1.5833 2.8335 7.7621 4.6035 1.2312 2.1275 3.4787 6.7770 0.2574 7.3734 0.6884 0.0186 7.2245 50.7030 3.9364 118.6374 59.4028 0.0466 25.1082 103.3191 95.8945 66.0426 28.8505 2.4342 2.4858 3.0762 0.0403 192.5005 92.8874 0.2808 1.5369 0.0245 0.8456 0.0207 138.6022 96.1829 4.3352 9.1772 10.2955 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