Gaussian 09 GINC-KIMIK2063 CBGUSER 000127663 EM64L-G09RevD.01 3-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 248.21629999999988 0 1 AuxInfo=1/0/N:18,17,16,15,6,7,13,10,14,11,9,12,8,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:32SOONN2CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4s5;s5;s4s9;s9;s2s11;s11;s3s13;s12;s14s15;s2;s3;s6;s6;s7;s7;s10;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24788.inp" -scrdir="/scratch/" chk=000127663.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000127663 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 32 16 16 14 14 12 12 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 0 2 2 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 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 R34 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 7 8 12 17 14 18 6 8 10 8 9 7 19 20 21 22 10 11 23 12 13 15 14 24 16 16 25 26 27 28 29 30 31 32 1.8441 1.7179 1.3639 1.4254 1.3613 1.4267 1.4446 1.3552 1.3504 1.3055 1.3841 1.5338 1.0935 1.0952 1.0935 1.0951 1.385 1.4305 1.0815 1.3989 1.3986 1.395 1.3949 1.0846 1.3947 1.3949 1.0844 1.0867 1.0955 1.0952 1.0954 1.0954 1.0954 1.0951 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 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 A58 7 12 14 6 6 8 8 4 4 4 7 7 19 1 1 1 6 6 21 1 1 4 5 5 10 4 4 9 9 9 12 2 2 11 11 11 14 3 3 13 12 12 16 14 14 15 2 2 2 27 27 28 3 3 3 30 30 31 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 17 18 8 10 10 9 7 19 20 19 20 20 6 21 22 21 22 22 4 5 5 10 11 11 9 23 23 12 13 13 11 15 15 14 24 24 13 16 16 16 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 91.7304 116.9668 117.0653 117.9653 133.4384 108.5616 103.0587 106.4551 109.3982 107.3194 112.1605 111.5328 109.7894 106.5116 111.2357 107.8839 112.0376 110.3972 108.6917 112.6702 134.4042 112.9245 111.9427 123.6723 124.3848 103.5121 122.7892 133.6918 121.138 119.4054 119.4566 121.0114 118.7293 120.2593 120.2756 118.017 121.6968 120.0161 119.9807 120.0032 120.0059 124.3429 115.6511 119.9994 120.2597 119.7409 111.7192 107.0257 111.7234 106.7041 112.5364 106.7118 111.6331 111.5983 107.1027 112.4219 106.8474 106.8537 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 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 D67 D68 D69 D70 D71 D72 D73 D74 8 8 8 7 7 17 17 12 12 12 18 18 14 14 14 8 8 8 10 10 10 6 6 10 10 6 6 8 8 9 9 8 8 4 4 4 19 19 19 20 20 20 5 5 11 11 5 5 10 10 9 9 13 13 9 9 12 12 2 2 11 11 11 11 24 24 3 3 13 13 12 12 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 8 8 12 12 17 17 17 14 14 18 18 18 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 6 21 22 4 5 11 15 27 28 29 13 16 30 31 32 7 19 20 7 19 20 1 5 1 5 9 23 9 23 1 4 10 11 1 21 22 1 21 22 1 21 22 4 23 4 23 12 13 12 13 2 15 2 15 14 24 14 24 16 25 16 25 3 16 3 16 15 26 15 26 14 26 14 26 -18.5124 -140.86 100.0182 10.1388 -169.456 -179.9998 0.0108 -63.54 -179.9989 63.5309 -0.0187 -179.998 63.0959 -63.6538 179.7268 -16.4943 -137.8928 103.043 165.9292 44.5308 -74.5335 2.2921 -178.0222 -179.564 0.1217 177.7238 -1.4428 -0.0183 -179.1849 179.4305 -0.1636 0.1516 -179.9998 21.7789 143.6193 -95.09 141.3983 -96.7613 24.5294 -94.9804 26.86 148.1507 -0.0833 178.9477 -179.9305 -0.8996 -29.8491 150.1732 149.9807 -29.997 0.0309 -179.9799 -179.9914 -0.0022 179.9809 -1.1827 0.0028 178.8393 179.9949 -0.0074 0.0054 -179.9969 -179.986 -0.0068 1.2213 -178.7995 179.9893 -0.0129 0.01 -179.9922 -0.0094 179.9929 179.9928 -0.005 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|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-06 176 192 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8666 LenP2D= 28028. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.68D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 176 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00512 0.01322 0.01346 0.01703 0.01749 0.01978 0.01988 0.02061 0.02111 0.02143 0.02149 0.02154 0.02158 0.02158 0.02167 0.02192 0.02203 0.02211 0.02296 0.04370 0.04566 0.04925 0.05546 0.06189 0.08509 0.09122 0.09977 0.10003 0.10676 0.10713 0.11020 0.11441 0.15410 0.15839 0.15974 0.15999 0.16000 0.16000 0.16004 0.16016 0.16043 0.16105 0.20431 0.22163 0.22295 0.23453 0.23789 0.24064 0.24385 0.24565 0.24721 0.24980 0.25191 0.26059 0.27641 0.29411 0.31404 0.34006 0.34189 0.34195 0.34200 0.34221 0.34230 0.34248 0.34391 0.34443 0.34577 0.34675 0.35239 0.35586 0.35897 0.36650 0.37911 0.40951 0.41544 0.41717 0.42346 0.42803 0.43409 0.45923 0.46120 0.46265 0.47010 0.48360 0.52470 0.52817 0.54229 0.57965 0.64388 RFO step: Lambda=-4.82357390D-07. 1 2 3 0.00197559 0.00000276 0.00000000 0.00000205 0.00000127 0.00000127 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 R34 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 A58 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 D67 D68 D69 D70 D71 D72 D73 D74 3.62595 3.43349 2.64991 2.76168 2.66471 2.76138 2.77647 2.63660 2.64597 2.51836 2.69091 2.93411 2.08588 2.09281 2.07747 2.08014 2.65687 2.79129 2.05200 2.69591 2.68368 2.68041 2.67213 2.06768 2.66894 2.66083 2.06667 2.06764 2.09355 2.07877 2.09536 2.09484 2.09425 2.07940 1.53390 2.05305 2.04521 2.04570 2.36659 1.85893 1.82187 1.83339 1.94133 1.92225 1.92982 1.93728 1.89959 1.86717 1.88545 1.87449 1.95778 1.94590 1.92902 1.96869 2.33869 1.97519 1.92277 2.15340 2.20500 1.84588 2.14782 2.28923 2.13440 2.07791 2.07083 2.03269 2.15721 2.09271 2.11437 2.05530 2.11277 2.17575 2.01815 2.08920 2.10630 2.10413 2.07269 2.09260 2.07616 2.11442 1.94497 1.83108 1.94921 1.91273 1.91114 1.91308 1.94590 1.94624 1.83716 1.90884 1.91211 1.91224 -0.45838 -2.56943 1.63271 0.22655 -2.95630 3.08491 -0.09316 -1.03779 -3.10624 1.10587 -0.00667 3.12083 1.06532 -1.07390 3.13713 -0.44186 -2.53020 1.64536 2.89195 0.80361 -1.30402 0.09109 -3.01822 3.09281 -0.01651 2.97495 -0.14478 0.01150 -3.10823 -3.08645 0.01377 -0.00592 -3.08324 0.56772 2.63221 -1.47688 2.66372 -1.55499 0.61911 -1.50945 0.55504 2.72913 -0.00370 3.11355 3.07127 -0.09467 -0.86195 2.29031 2.35455 -0.77637 -0.05176 3.12488 3.07920 -0.02734 3.14117 -0.04144 0.00986 3.11043 -3.08045 0.04805 0.02347 -3.13121 3.13889 0.01193 0.03968 -3.08728 3.13873 -0.00563 -0.01621 3.12261 -0.00142 -3.14018 -3.13016 0.01426 -0.00002 0.00009 0.00006 0.00003 0.00016 0.00006 -0.00007 -0.00004 0.00010 0.00002 -0.00002 0.00008 0.00002 -0.00007 0.00001 -0.00004 -0.00012 -0.00004 0.00000 -0.00004 -0.00004 -0.00004 0.00000 -0.00003 0.00003 -0.00008 0.00000 -0.00002 0.00001 -0.00005 0.00002 0.00001 0.00001 -0.00005 -0.00003 0.00002 0.00015 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00008 -0.00001 -0.00007 -0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00006 0.00005 0.00001 0.00001 0.00002 -0.00002 0.00008 -0.00007 -0.00001 0.00002 -0.00009 0.00007 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00003 -0.00003 0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00001 0.00007 0.00006 0.00000 0.00005 0.00004 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 -0.00023 -0.00005 -0.00020 -0.00015 -0.00023 0.00021 0.00010 0.00009 0.00026 -0.00012 0.00044 0.00003 -0.00001 0.00008 0.00000 0.00019 0.00022 -0.00001 0.00020 -0.00002 0.00004 0.00007 0.00005 0.00004 -0.00001 0.00004 0.00002 0.00010 -0.00001 0.00012 0.00011 0.00011 -0.00002 0.00017 0.00020 0.00016 0.00003 0.00007 -0.00002 0.00008 0.00017 -0.00017 0.00006 -0.00029 0.00017 0.00005 0.00037 -0.00013 0.00038 -0.00035 -0.00006 -0.00015 0.00025 -0.00017 -0.00007 -0.00004 0.00010 -0.00004 0.00005 -0.00010 0.00007 0.00019 -0.00009 -0.00010 0.00000 0.00011 -0.00011 0.00019 0.00011 -0.00031 0.00010 0.00001 -0.00011 0.00017 -0.00025 0.00007 -0.00004 0.00010 -0.00006 0.00016 0.00007 0.00012 0.00005 -0.00040 0.00002 0.00012 0.00011 0.00003 -0.00035 0.00005 0.00005 0.00114 0.00141 0.00146 -0.00036 -0.00024 -0.00012 -0.00029 0.00085 0.00067 0.00054 -0.00004 -0.00009 0.00017 0.00045 0.00032 0.00151 0.00184 0.00184 0.00068 0.00101 0.00101 -0.00058 -0.00067 0.00003 -0.00006 0.00093 0.00018 0.00017 -0.00058 -0.00020 -0.00008 0.00019 -0.00022 -0.00159 -0.00171 -0.00223 -0.00184 -0.00196 -0.00248 -0.00185 -0.00198 -0.00250 -0.00022 0.00060 0.00020 0.00103 0.00092 0.00091 0.00045 0.00044 0.00009 0.00024 0.00010 0.00025 0.00000 -0.00005 -0.00001 -0.00006 -0.00008 -0.00025 -0.00025 -0.00042 -0.00028 -0.00023 -0.00024 -0.00019 0.00028 0.00028 0.00023 0.00023 0.00000 0.00001 0.00018 0.00018 -0.00010 0.00014 0.00004 0.00002 0.00022 0.00012 -0.00012 -0.00004 0.00015 -0.00001 -0.00004 0.00012 0.00004 -0.00016 -0.00003 -0.00007 -0.00034 -0.00005 0.00004 -0.00017 -0.00012 -0.00011 0.00007 -0.00005 0.00006 -0.00006 0.00004 -0.00003 0.00000 -0.00007 0.00003 0.00000 0.00000 -0.00006 -0.00004 -0.00020 0.00043 0.00016 -0.00019 0.00002 -0.00023 0.00007 -0.00009 0.00015 -0.00063 0.00046 0.00005 0.00017 -0.00007 -0.00011 -0.00010 -0.00009 0.00019 0.00001 -0.00014 0.00007 0.00034 -0.00018 -0.00014 -0.00019 0.00013 0.00006 -0.00024 0.00021 0.00003 -0.00018 0.00007 0.00011 -0.00008 0.00005 0.00003 0.00015 -0.00016 0.00001 -0.00007 -0.00031 0.00038 -0.00001 -0.00005 0.00005 0.00000 -0.00002 -0.00007 0.00015 -0.00019 0.00014 0.00000 0.00003 0.00011 -0.00022 0.00005 0.00004 0.00024 0.00029 0.00017 0.00026 -0.00166 -0.00242 -0.00225 0.00196 0.00179 0.00167 -0.00055 -0.00037 0.00047 0.00073 0.00059 0.00093 0.00169 0.00158 0.00099 0.00175 0.00165 -0.00075 0.00076 -0.00083 0.00069 -0.00043 -0.00061 -0.00039 -0.00057 0.00127 -0.00066 0.00040 0.00000 -0.00063 -0.00066 -0.00056 -0.00103 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0.00017 0.00005 0.00005 0.00020 -0.00059 0.00016 0.00013 0.00014 0.00015 -0.00056 0.00010 0.00009 0.00137 0.00171 0.00163 -0.00009 -0.00190 -0.00254 -0.00254 0.00281 0.00246 0.00221 -0.00059 -0.00046 0.00064 0.00118 0.00091 0.00243 0.00352 0.00342 0.00168 0.00277 0.00266 -0.00133 0.00010 -0.00080 0.00063 0.00050 -0.00043 -0.00022 -0.00114 0.00107 -0.00074 0.00058 -0.00021 -0.00222 -0.00237 -0.00279 -0.00287 -0.00302 -0.00344 -0.00294 -0.00309 -0.00351 -0.00022 0.00081 0.00061 0.00164 -0.00176 -0.00158 -0.00270 -0.00253 0.00036 0.00035 0.00019 0.00018 -0.00019 -0.00008 -0.00003 0.00008 -0.00016 -0.00047 -0.00017 -0.00047 -0.00001 -0.00015 -0.00013 -0.00027 0.00004 0.00007 0.00017 0.00020 -0.00001 -0.00004 0.00030 0.00027 3.62558 3.43341 2.64990 2.76150 2.66478 2.76127 2.77655 2.63667 2.64621 2.51860 2.69075 2.93467 2.08595 2.09264 2.07752 2.08007 2.65672 2.79146 2.05202 2.69594 2.68354 2.68034 2.67227 2.06768 2.66904 2.66075 2.06674 2.06763 2.09366 2.07868 2.09550 2.09495 2.09436 2.07931 1.53403 2.05305 2.04580 2.04590 2.36648 1.85892 1.82173 1.83363 1.94107 1.92246 1.92890 1.93790 1.89970 1.86771 1.88525 1.87476 1.95733 1.94575 1.92905 1.96895 2.33837 1.97519 1.92308 2.15332 2.20483 1.84574 2.14785 2.28936 2.13435 2.07802 2.07077 2.03252 2.15739 2.09271 2.11448 2.05547 2.11250 2.17600 2.01800 2.08909 2.10640 2.10357 2.07314 2.09255 2.07622 2.11441 1.94513 1.83113 1.94926 1.91292 1.91055 1.91325 1.94602 1.94638 1.83730 1.90827 1.91221 1.91234 -0.45701 -2.56773 1.63434 0.22646 -2.95820 3.08237 -0.09570 -1.03498 -3.10378 1.10808 -0.00726 3.12037 1.06595 -1.07272 3.13804 -0.43943 -2.52668 1.64878 2.89363 0.80638 -1.30136 0.08976 -3.01813 3.09201 -0.01588 2.97545 -0.14520 0.01128 -3.10937 -3.08538 0.01303 -0.00534 -3.08345 0.56550 2.62984 -1.47967 2.66084 -1.55801 0.61567 -1.51239 0.55194 2.72562 -0.00392 3.11436 3.07188 -0.09303 -0.86371 2.28873 2.35185 -0.77890 -0.05140 3.12523 3.07939 -0.02716 3.14098 -0.04153 0.00984 3.11051 -3.08061 0.04759 0.02331 -3.13168 3.13888 0.01178 0.03954 -3.08755 3.13877 -0.00557 -0.01605 3.12281 -0.00143 -3.14022 -3.12986 0.01453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000036 0.008178 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.005213e-06 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 R34 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 11 11 12 13 13 14 15 15 16 17 17 17 18 18 18 7 8 12 17 14 18 6 8 10 8 9 7 19 20 21 22 10 11 23 12 13 15 14 24 16 16 25 26 27 28 29 30 31 32 1.9188 1.8169 1.4023 1.4614 1.4101 1.4613 1.4692 1.3952 1.4002 1.3327 1.424 1.5527 1.1038 1.1075 1.0994 1.1008 1.406 1.4771 1.0859 1.4266 1.4201 1.4184 1.414 1.0942 1.4123 1.4081 1.0936 1.0941 1.1079 1.1 1.1088 1.1085 1.1082 1.1004 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 A58 7 12 14 6 6 8 8 4 4 4 7 7 19 1 1 1 6 6 21 1 1 4 5 5 10 4 4 9 9 9 12 2 2 11 11 11 14 3 3 13 12 12 16 14 14 15 2 2 2 27 27 28 3 3 3 30 30 31 1 2 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 17 18 8 10 10 9 7 19 20 19 20 20 6 21 22 21 22 22 4 5 5 10 11 11 9 23 23 12 13 13 11 15 15 14 24 24 13 16 16 16 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 87.8859 117.6309 117.1817 117.2098 135.5954 106.5087 104.3855 105.0455 111.23 110.1369 110.5706 110.9977 108.8387 106.981 108.0281 107.4004 112.1723 111.4918 110.5245 112.7978 133.997 113.1699 110.1669 123.3808 126.3371 105.7613 123.061 131.1631 122.2923 119.0553 118.6496 116.4648 123.5991 119.9033 121.1443 117.7603 121.0528 124.6613 115.6318 119.7021 120.682 120.5577 118.7562 119.897 118.9553 121.1476 111.4383 104.9132 111.6817 109.5911 109.5001 109.6116 111.4917 111.5116 105.2614 109.3682 109.5559 109.5635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D66 D67 D68 D69 D70 D71 D72 D73 8 8 8 7 7 17 17 12 12 12 18 18 14 14 14 8 8 8 10 10 10 6 6 10 10 6 6 8 8 9 9 8 8 4 4 4 19 19 19 20 20 20 5 5 11 11 5 5 10 10 9 9 13 13 9 9 12 12 2 2 11 11 11 11 24 24 3 3 13 13 12 12 25 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 8 8 12 12 17 17 17 14 14 18 18 18 6 6 6 6 6 6 8 8 8 8 10 10 10 10 8 8 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 6 21 22 4 5 11 15 27 28 29 13 16 30 31 32 7 19 20 7 19 20 1 5 1 5 9 23 9 23 1 4 10 11 1 21 22 1 21 22 1 21 22 4 23 4 23 12 13 12 13 2 15 2 15 14 24 14 24 16 25 16 25 3 16 3 16 15 26 15 26 14 26 14 -26.2632 -147.2176 93.5476 12.9803 -169.3835 176.7521 -5.3377 -59.461 -177.9744 63.3616 -0.382 178.8102 61.0381 -61.5297 179.7444 -25.3166 -144.9697 94.2722 165.6965 46.0434 -74.7147 5.219 -172.9315 177.2049 -0.9457 170.4522 -8.295 0.6588 -178.0884 -176.8408 0.7888 -0.3391 -176.6567 32.5282 150.8145 -84.6192 152.6196 -89.0941 35.4722 -86.4851 31.8012 156.3675 -0.212 178.3934 175.9706 -5.4241 -49.3863 131.2252 134.9059 -44.4826 -2.9655 179.0425 176.4254 -1.5666 179.976 -2.3746 0.565 178.2144 -176.4969 2.7533 1.3449 -179.4049 179.8452 0.6836 2.2733 -176.8883 179.8359 -0.3228 -0.9289 178.9123 -0.0816 -179.9193 -179.3451 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 248.21629999999988 AuxInfo=1/0/N:18,17,16,15,6,7,13,10,14,11,9,12,8,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:32SOONN2CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4s5;s5;s4s9;s9;s2s11;s11;s3s13;s12;s14s15;s2;s3;s6;s6;s7;s7;s10;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.247880 0.000000 8.571790 5.514814 0.000000 2.565660 4.652306 6.498571 0.000000 2.791813 2.741731 6.042098 2.217986 0.000000 2.713091 6.027330 7.668515 1.444607 3.549374 0.000000 1.844086 6.491505 8.788847 2.386344 3.855936 1.533780 0.000000 1.717909 3.957429 6.877072 1.355250 1.305526 2.399951 2.557965 0.000000 3.819414 2.841875 4.829976 2.148500 1.384121 3.584906 4.378950 2.106366 0.000000 3.768185 4.138257 5.193214 1.350427 2.294970 2.567730 3.715641 2.196709 1.385047 0.000000 5.175054 2.404829 3.664707 3.537022 2.481502 4.946682 5.805101 3.489254 1.430535 2.490525 0.000000 5.745303 1.363911 4.151161 4.567794 2.983646 5.996061 6.697895 4.200202 2.464343 3.705532 1.398904 0.000000 6.209286 3.671162 2.387229 4.224179 3.683455 5.506550 6.539784 4.504600 2.442800 2.964040 1.398620 2.416066 0.000000 7.510287 4.153533 1.361311 5.605765 4.863637 6.892839 7.926129 5.811207 3.724360 4.339206 2.422640 2.789850 1.394933 0.000000 7.131533 2.373908 3.658522 5.869048 4.357732 7.289851 8.057114 5.578618 3.738526 4.875842 2.422759 1.395013 2.789692 2.415858 0.000000 7.909230 3.651200 2.386636 6.302778 5.134781 7.675950 8.596333 6.259765 4.227922 5.130525 2.797497 2.416175 2.415966 1.394740 1.394861 0.000000 6.374793 1.425434 6.271923 6.038051 4.070983 7.381933 7.760847 5.258624 4.266072 5.553301 3.681913 2.378103 4.791841 4.949184 2.681267 4.075399 0.000000 8.480491 6.299884 1.426674 6.228982 6.231189 7.216365 8.406799 6.835973 4.949552 4.954874 4.107251 4.965769 2.708984 2.378223 4.793138 3.670604 7.257991 0.000000 3.612872 6.709274 7.560972 2.081333 4.238298 1.093498 2.193968 3.209104 4.036442 2.840911 5.288300 6.485435 5.587119 6.957961 7.697908 7.901461 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.74102 1.22737 0.97748 1.00717 1.08503 0.83819 1.79102 1.79581 1.81085 0.21147 0.21085 0.20852 0.61268 0.67419 0.86499 0.28554 0.47816 0.86999 1.13223 0.85942 0.94187 0.88438 1.19749 0.96324 1.30881 0.35566 0.10429 0.46026 1.13220 0.85949 0.93784 0.88087 1.19088 0.96842 1.31823 0.36761 0.11264 0.47209 1.15912 0.83103 0.84009 0.59611 1.00337 1.02339 1.11328 0.07637 0.12906 0.32203 1.15972 0.83028 0.88579 0.74768 0.91572 1.08675 0.94277 -0.12548 0.24955 0.26270 1.17424 0.81429 0.73754 0.58862 0.79173 0.92555 0.95147 0.03894 0.12893 0.15745 1.17425 0.81422 0.71849 0.78701 0.92790 0.81699 0.93910 0.15985 0.11212 0.26859 1.17415 0.81412 0.77395 0.43852 0.93648 0.84065 0.88737 0.00150 0.18688 0.21739 1.17424 0.81385 0.75887 0.38140 0.92902 0.85943 0.85264 -0.14738 0.08555 0.18311 1.17419 0.81412 0.74714 0.47093 0.80540 0.95573 0.90154 0.06003 0.21801 0.24466 1.17420 0.81370 0.75227 0.42467 0.92824 0.92341 0.81466 -0.06477 -0.24504 0.20670 1.17431 0.81377 0.77002 0.30897 0.90274 0.84460 0.84052 0.05590 -0.06414 0.19115 1.17422 0.81388 0.74197 0.56247 0.91871 0.93585 0.81906 0.15039 0.14994 0.29473 1.17434 0.81396 0.77296 0.25904 0.90204 0.84538 0.83567 -0.03323 -0.11536 0.19372 1.17426 0.81405 0.74662 0.51572 0.91932 0.94387 0.79999 0.04136 0.11224 0.29444 1.17429 0.81405 0.74521 0.54742 0.94653 0.90871 0.79567 0.17839 0.05923 0.24536 1.17427 0.81429 0.74860 0.67525 0.92878 0.77120 0.96843 0.19869 0.10619 0.17876 1.17428 0.81430 0.74816 0.67692 0.93271 0.76470 0.96967 0.20151 0.10280 0.18118 0.51677 0.23971 0.51715 0.23214 0.51149 0.21326 0.51373 0.19774 0.51458 0.20891 0.52141 0.22595 0.51995 0.23186 0.51658 0.23722 0.51693 0.26490 0.51680 0.23239 0.51752 0.26870 0.51752 0.26680 0.51708 0.26050 0.51701 0.23400 -2.7411 4.1022 1.7828 5.2459 -98.8177 -91.4727 -115.5462 -18.7315 -4.3842 -0.9928 3.1278 10.4729 -13.6007 -18.7315 -4.3842 -0.9928 -31.3397 7.9972 12.8547 65.9764 38.3683 18.8531 25.1685 7.8805 8.2677 -2.9480 -5465.7868 -1741.5823 -231.1537 -384.6502 -100.7969 -47.6880 -22.4627 -60.1909 -10.1284 -1210.4488 -1040.8409 -382.8704 -11.0864 -24.4899 -28.2535 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 0 248.21629999999988 AuxInfo=1/0/N:18,17,16,15,6,7,13,10,14,11,9,12,8,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:32SOONN2CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4s5;s5;s4s9;s9;s2s11;s11;s3s13;s12;s14s15;s2;s3;s6;s6;s7;s7;s10;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.521481 0.000000 8.809964 5.643637 0.000000 2.685598 4.691882 6.780163 0.000000 2.905343 2.977974 6.139592 2.277237 0.000000 2.798681 6.018019 8.042779 1.469242 3.619540 0.000000 1.918768 6.633114 9.004315 2.398707 3.917647 1.552664 0.000000 1.816925 4.121634 7.045457 1.395231 1.332656 2.445405 2.593390 0.000000 3.988085 2.841399 4.998385 2.237563 1.423968 3.694601 4.477033 2.178666 0.000000 3.916035 4.038762 5.494017 1.400188 2.320519 2.656806 3.782478 2.239969 1.405953 0.000000 5.376343 2.405125 3.787796 3.676158 2.554207 5.112469 5.944620 3.599996 1.477088 2.572848 0.000000 6.033087 1.402270 4.243175 4.724455 3.184038 6.145937 6.899186 4.394205 2.543336 3.755605 1.426615 0.000000 6.363101 3.703787 2.501172 4.383983 3.688437 5.734957 6.654375 4.574695 2.497215 3.133170 1.420143 2.448423 0.000000 7.693771 4.235548 1.410102 5.785120 4.914435 7.135212 8.063851 5.915698 3.806215 4.509796 2.468497 2.835800 1.414031 0.000000 7.420105 2.485876 3.692041 6.046411 4.541854 7.470700 8.265754 5.773806 3.831998 4.961833 2.462666 1.418410 2.814890 2.441263 0.000000 8.150505 3.760179 2.388749 6.491719 5.256323 7.898660 8.776923 6.416639 4.324945 5.268601 2.848382 2.456160 2.444027 1.412341 1.408051 0.000000 6.614938 1.461420 6.478508 6.083104 4.288834 7.355559 7.892296 5.412063 4.300093 5.485999 3.739625 2.450089 4.898274 5.120848 2.869508 4.277433 0.000000 8.759328 6.493062 1.461258 6.596655 6.364681 7.709477 8.677121 7.053028 5.195777 5.380548 4.305113 5.133983 2.885076 2.450758 4.890945 3.721466 7.519705 0.000000 3.749397 6.755420 8.010672 2.133437 4.379254 1.103798 2.198518 3.312655 4.209522 2.975190 5.518490 6.692561 5.887632 7.267108 7.934141 8.184676 8.146138 7.490176 0.000000 3.240915 6.106703 8.553679 2.122614 4.099682 1.107467 2.206709 3.000918 4.131395 3.103399 5.500700 6.385685 6.231837 7.588820 7.719990 8.246112 7.357271 8.313315 1.798416 0.000000 2.489155 7.423255 10.039670 3.330079 4.848991 2.215333 1.099350 3.519352 5.441956 4.705153 6.918218 7.805174 7.675872 9.083968 9.193828 9.762780 8.613492 9.710640 2.760247 2.430355 0.000000 2.481248 7.173355 8.985243 2.872782 4.285635 2.207890 1.100764 3.064718 4.813828 4.138026 6.219694 7.284972 6.758247 8.157321 8.595055 8.979184 8.476198 8.528434 2.426170 3.097416 1.807986 0.000000 4.855101 4.692691 5.280733 2.190551 3.385256 3.047716 4.398529 3.280031 2.272785 1.085869 3.020399 4.233611 3.203161 4.478039 5.266145 5.369543 6.107852 5.024453 3.034938 3.374418 5.244215 4.710461 0.000000 6.222125 4.562094 2.789586 4.074989 3.861053 5.301448 6.238044 4.485797 2.667162 2.877891 2.159056 3.429264 1.094169 2.189258 3.908263 3.442828 5.854402 2.580168 5.276523 5.911311 7.275103 6.216588 2.790090 0.000000 8.076540 2.760154 4.547060 6.907897 5.269863 8.317053 9.064469 6.527143 4.725915 5.894423 3.458051 2.187514 3.908404 3.424301 1.093634 2.158768 2.545766 5.844523 8.853039 8.493276 9.950496 9.451070 6.234360 5.001813 0.000000 9.227982 4.663969 2.571285 7.578600 6.328623 8.978159 9.865427 7.504540 5.418674 6.338443 3.942366 3.453612 3.429332 2.165208 2.184839 1.094149 4.940030 4.028118 9.234860 9.318437 10.855066 10.048049 6.379229 4.341260 2.500260 0.000000 7.061024 2.132282 6.465103 6.682367 4.674770 8.017076 8.441947 5.896698 4.782701 6.088573 4.083495 2.763793 5.109183 5.169483 2.866229 4.208692 1.107861 7.576740 8.791616 8.134123 9.215470 8.926639 6.755560 6.095106 2.371486 4.748044 0.000000 6.341003 2.042863 7.486921 6.169122 4.422476 7.319563 7.735751 5.389714 4.692495 5.793515 4.446521 3.323889 5.726768 6.104710 3.942111 5.346271 1.100038 8.455730 8.208183 7.225848 8.349933 8.405489 6.494061 6.603937 3.639474 6.037183 1.804081 0.000000 7.475334 2.136015 6.456759 6.676898 5.101562 7.922587 8.614782 6.184920 4.864686 5.934684 4.137981 2.795480 5.142110 5.170416 2.853287 4.189616 1.108815 7.587256 8.655565 7.838705 9.318347 9.235406 6.394072 6.148852 2.318571 4.711243 1.810231 1.805090 0.000000 8.473503 6.466029 2.133324 6.110374 6.216128 7.112336 8.210252 6.759800 4.935750 4.863328 4.218377 5.179453 2.865020 2.773483 5.121922 4.094831 7.584627 1.108542 6.816001 7.646575 9.195949 8.116591 4.320531 2.377840 6.117795 4.535001 7.799782 8.461301 7.609549 0.000000 8.222809 6.494118 2.133329 6.239461 5.962159 7.348032 8.160378 6.606758 4.948520 5.166301 4.227109 5.186697 2.876848 2.777144 5.116943 4.085633 7.591718 1.108231 7.128549 8.070035 9.221884 7.903456 4.958738 2.368952 6.110713 4.515448 7.583326 8.477087 7.817008 1.808837 0.000000 9.828313 7.499493 2.047577 7.657388 7.456534 8.724469 9.695583 8.138651 6.296077 6.450127 5.375916 6.118979 3.959484 3.331641 5.720833 4.436220 8.452108 1.100369 8.439753 9.332598 10.724381 9.500879 6.036071 3.673821 6.594613 4.504033 8.459130 9.423928 8.458907 1.804516 1.804346 0.000000 0.6154821 0.2063937 0.1623828 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= 208 208 208 208 208 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 49874 LenC2= 8596 LenP2D= 27598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.70D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1160.38290494432 -1160.41249762219 -0.029592677877 -1160.57239641081 -0.159898788614 -1160.04776521353 0.524631197273 -1160.58981744111 -0.542052227576 -1160.64628211005 -0.056464668940 -1160.64666479484 -0.000382684791 -1160.64671388003 -0.000049085187 -1160.64672493222 -0.000011052188 -1160.64688239540 -0.000157463182 -1160.64688261222 -0.000000216824 -1160.64688265665 -0.000000044432 -1160.64688285117 -0.000000194512 -1160.64688286438 -0.000000013215 -1160.64688286484 -0.000000000454 -1160.64688286493 -0.000000000095 -1160.64688286494 -0.000000000014 -1160.64688286 17 1.157729831221e+03 -5.529048587401e+03 1.808950690532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.07844802e+00 1.61391926e+00 7.01397909e-01 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 16 8 8 7 7 6 6 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 -0.042574810 -0.043577063 -0.015612595 -0.031852302 -0.006648923 0.002907824 0.037162137 0.010833850 -0.001229517 -0.030416290 0.023475992 0.002714833 0.009383730 -0.021420398 -0.012247879 0.001020612 0.006469395 0.011527602 -0.005745268 0.016778930 -0.004230411 -0.001719352 -0.000748612 -0.001820546 0.023137102 0.000965060 0.005237678 0.017471209 0.016798095 0.008293923 0.000856829 -0.002516217 -0.002652126 0.018523954 -0.010642163 -0.002018720 -0.004926622 -0.003899941 0.001368984 -0.017315635 -0.002491312 0.001875501 0.021393208 0.010170835 -0.001134317 0.013148156 -0.001825368 0.000313209 -0.007352967 -0.018289980 0.001436951 0.008611647 0.016784560 -0.001512179 -0.003463434 0.006974325 0.000198177 -0.005835827 0.003229248 0.007926416 -0.002264533 -0.003190317 0.002410127 -0.001605879 0.002277189 -0.003853903 0.003017193 0.000276709 0.001470604 -0.001946401 0.003158805 -0.001518169 -0.002441571 -0.005828212 0.000399931 0.005587928 0.002162906 -0.000534209 0.008835187 -0.000580068 -0.003999533 -0.006923438 -0.000386529 -0.000042979 0.009499778 -0.000407772 0.004135819 -0.008858908 0.000879646 0.004362663 -0.008923867 0.000408596 -0.004079397 0.006518432 0.000808735 -0.000093763 0.043577063 0.011882347 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1160.67827550298 -1160.67837083337 -0.000095330394 -1160.67836977133 0.000001062044 -1160.67837210475 -0.000002333427 -1160.67850304502 -0.000130940265 -1160.67850326533 -0.000000220310 -1160.67850321598 0.000000049348 -1160.67850354932 -0.000000333340 -1160.67850356510 -0.000000015779 -1160.67850356566 -0.000000000557 -1160.67850356581 -0.000000000155 -1160.67850356584 -0.000000000027 -1160.67850357 12 1.156048907987e+03 -5.453082028864e+03 1.772073360710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.103966 -18.781374 -18.775013 -14.059269 -13.980843 -9.971721 -9.970523 -9.953893 -9.950663 -9.950078 -9.944258 -9.938278 -9.929749 -9.924860 -9.910316 -9.898859 -9.898700 -9.896106 -7.704635 -5.727705 -5.723822 -5.713081 -0.956280 -0.953520 -0.944899 -0.825772 -0.768483 -0.753953 -0.701836 -0.678219 -0.674688 -0.652290 -0.642307 -0.606436 -0.581294 -0.564177 -0.533288 -0.511585 -0.501281 -0.478385 -0.464769 -0.452985 -0.452066 -0.432922 -0.406289 -0.404980 -0.400252 -0.394631 -0.386939 -0.383085 -0.379072 -0.372630 -0.364210 -0.355758 -0.350520 -0.345924 -0.331179 -0.315160 -0.310690 -0.290744 -0.275797 -0.264769 -0.248559 -0.243639 -0.230595 -0.214560 -0.208294 -0.179250 -0.160476 -0.040851 -0.029822 -0.011342 -0.004416 0.022123 0.035027 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1.262116 1.306818 1.365665 1.434471 1.466997 1.498577 1.772441 1.835029 5.111677 5.129723 5.182835 7.445373 22.317021 22.446646 22.483716 22.518828 22.521876 22.531343 22.574896 22.589026 22.614345 22.684279 22.706620 22.731697 22.804874 31.451484 31.570040 41.560365 41.589231 191.705331 121.096093 29.116634 29.116149 22.044977 22.046727 15.958895 15.954171 15.957382 15.955408 15.956591 15.958409 15.958292 15.955077 15.954641 15.953290 15.954281 15.953328 15.954459 18.393262 17.454548 17.459292 17.474624 2.532367 2.518047 1.816892 1.857361 1.597853 1.873541 1.626478 1.889170 1.761250 1.762052 1.613888 1.707189 1.661897 1.637764 1.496879 1.734495 1.721669 1.358306 1.281290 1.319502 1.628971 1.375963 1.346274 1.179067 1.199960 1.308785 1.317784 1.335672 1.319293 1.546805 1.341706 1.374503 1.383214 1.670113 1.123164 1.536137 1.886733 1.530359 2.179557 2.070613 1.505123 1.669536 1.818277 1.480911 1.945837 1.706521 1.849154 1.493672 1.986853 1.728564 1.874382 2.307150 1.964677 1.877355 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2.865904 2.916428 3.624276 3.042918 4.063441 5.349784 5.447306 13.839189 13.883551 13.874364 29.788648 57.407028 57.404490 57.409371 57.390736 57.398377 57.397254 57.391005 57.398656 57.401066 57.400573 57.401128 57.393486 57.383851 80.074048 80.068008 105.843193 105.839847 495.272825 1.156048907987D+03 PT2363.300S Mon Jul 3 22:48:17 2017 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 S O O N N C C 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 0.309679 -0.207647 -0.240261 -0.093844 0.044536 -0.308775 -0.718512 -0.271015 0.109265 -0.391752 0.271964 0.162157 -0.561219 0.351484 -0.361874 -0.414856 -0.564469 -0.566247 0.243520 0.250715 0.275244 0.288536 0.276513 0.252639 0.248192 0.246194 0.218166 0.250804 0.213780 0.215678 0.222418 0.248987 0.00000 -9.97172 -9.97052 -9.95389 -9.95066 -9.95008 -9.94426 -9.93828 -9.92975 -9.92486 -9.91032 -9.89886 -9.89870 -9.89611 -7.70464 -5.72771 -5.72382 -5.71308 -0.95628 -0.95352 -0.94490 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-7.2846 38.3122 69.0978 35.5272 33.7450 26.9704 6.7747 15.2901 -6.2736 -5748.2855 -1715.6064 -361.1763 -375.3638 -194.7291 -34.8682 -12.9094 -136.1389 16.8271 -1240.3167 -1133.3050 -397.3242 -7.5206 -52.3067 -31.2891 0 -1160.6785036 8.795E-9 6.887E-5 3.3516569,8.1467943,-11.4984512,-12.4408924,-5.1887364,-1.0682766 C01 [X(C13H14N2O2S1)] -1.0059962 1.3469737 1.0358227 @ -0.000088399 -0.000033692 -0.000013279 -0.000058847 0.000011172 0.000076407 0.000066878 0.000052984 0.000027822 -0.000165812 -0.000071441 0.000012828 0.000055414 -0.000080166 0.000018864 0.000069506 -0.000137464 0.000177783 -0.000056612 0.000055667 -0.000141636 0.000090636 0.000186877 -0.000036781 -0.000139837 0.000078830 -0.000020682 0.000212739 -0.000084839 0.000056251 -0.000021008 0.000008269 -0.000007984 0.000103282 0.000019133 -0.000025648 -0.000051047 -0.000068616 0.000016293 -0.000136821 -0.000059589 -0.000011522 0.000083601 0.000158231 -0.000014930 0.000005204 -0.000086650 0.000009227 -0.000116969 -0.000077458 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EM64L-G09RevD.01 90 C1[X(C13H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.21629999999988 0 1 AuxInfo=1/0/N:18,17,16,15,6,7,13,10,14,11,9,12,8,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:32SOONN2CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4s5;s5;s4s9;s9;s2s11;s11;s3s13;s12;s14s15;s2;s3;s6;s6;s7;s7;s10;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25407.inp" -scrdir="/scratch/" chk=000127663-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 000127663 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 32 16 16 14 14 12 12 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 0 0 2 2 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 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| 0.000217 0.000076 0.068523 0.020457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.718353e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1364.2812833610 216 500 216 69 69 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 32 32 32 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 0 248.21629999999988 AuxInfo=1/0/N:18,17,16,15,6,7,13,10,14,11,9,12,8,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:32SOONN2CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4s5;s5;s4s9;s9;s2s11;s11;s3s13;s12;s14s15;s2;s3;s6;s6;s7;s7;s10;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.521481 0.000000 8.809964 5.643637 0.000000 2.685598 4.691881 6.780163 0.000000 2.905342 2.977973 6.139592 2.277237 0.000000 2.798681 6.018018 8.042779 1.469242 3.619539 0.000000 1.918768 6.633114 9.004315 2.398707 3.917646 1.552664 0.000000 1.816926 4.121633 7.045456 1.395230 1.332656 2.445404 2.593390 0.000000 3.988085 2.841398 4.998384 2.237563 1.423968 3.694601 4.477033 2.178665 0.000000 3.916035 4.038761 5.494017 1.400188 2.320518 2.656806 3.782478 2.239968 1.405952 0.000000 5.376343 2.405125 3.787796 3.676158 2.554207 5.112469 5.944620 3.599996 1.477088 2.572848 0.000000 6.033087 1.402270 4.243176 4.724455 3.184038 6.145937 6.899186 4.394205 2.543336 3.755605 1.426615 0.000000 6.363102 3.703786 2.501172 4.383984 3.688437 5.734957 6.654376 4.574695 2.497214 3.133170 1.420143 2.448423 0.000000 7.693771 4.235548 1.410103 5.785120 4.914434 7.135211 8.063851 5.915698 3.806214 4.509796 2.468497 2.835800 1.414030 0.000000 7.420105 2.485876 3.692041 6.046411 4.541854 7.470700 8.265754 5.773806 3.831998 4.961833 2.462666 1.418410 2.814890 2.441263 0.000000 8.150506 3.760180 2.388749 6.491720 5.256324 7.898660 8.776924 6.416639 4.324945 5.268601 2.848383 2.456160 2.444027 1.412341 1.408052 0.000000 6.614937 1.461420 6.478507 6.083104 4.288834 7.355558 7.892295 5.412063 4.300093 5.485999 3.739624 2.450089 4.898273 5.120847 2.869508 4.277433 0.000000 8.759328 6.493062 1.461258 6.596654 6.364681 7.709477 8.677120 7.053027 5.195776 5.380547 4.305113 5.133983 2.885076 2.450758 4.890945 3.721466 7.519704 0.000000 3.749398 6.755419 8.010672 2.133436 4.379253 1.103798 2.198519 3.312655 4.209522 2.975190 5.518490 6.692560 5.887632 7.267108 7.934140 8.184676 8.146137 7.490175 0.000000 3.240915 6.106702 8.553678 2.122613 4.099681 1.107466 2.206709 3.000918 4.131395 3.103399 5.500700 6.385685 6.231837 7.588819 7.719989 8.246112 7.357271 8.313314 1.798416 0.000000 2.489155 7.423254 10.039670 3.330078 4.848991 2.215333 1.099350 3.519352 5.441956 4.705153 6.918217 7.805174 7.675872 9.083968 9.193828 9.762780 8.613492 9.710639 2.760247 2.430354 0.000000 2.481249 7.173355 8.985244 2.872782 4.285634 2.207890 1.100764 3.064718 4.813829 4.138027 6.219694 7.284972 6.758248 8.157322 8.595055 8.979184 8.476198 8.528433 2.426170 3.097415 1.807986 0.000000 4.855101 4.692691 5.280733 2.190552 3.385255 3.047716 4.398529 3.280031 2.272785 1.085870 3.020400 4.233611 3.203162 4.478039 5.266145 5.369543 6.107852 5.024453 3.034937 3.374417 5.244215 4.710461 0.000000 6.222125 4.562093 2.789587 4.074990 3.861053 5.301448 6.238044 4.485796 2.667161 2.877891 2.159056 3.429264 1.094169 2.189258 3.908263 3.442828 5.854401 2.580167 5.276523 5.911311 7.275103 6.216588 2.790090 0.000000 8.076540 2.760155 4.547060 6.907898 5.269863 8.317053 9.064469 6.527143 4.725915 5.894423 3.458051 2.187514 3.908403 3.424301 1.093634 2.158768 2.545766 5.844522 8.853039 8.493276 9.950496 9.451070 6.234360 5.001812 0.000000 9.227982 4.663969 2.571285 7.578600 6.328623 8.978158 9.865426 7.504539 5.418674 6.338442 3.942365 3.453612 3.429331 2.165207 2.184839 1.094149 4.940029 4.028118 9.234860 9.318436 10.855065 10.048049 6.379229 4.341260 2.500259 0.000000 7.061024 2.132282 6.465102 6.682367 4.674770 8.017076 8.441946 5.896697 4.782701 6.088573 4.083495 2.763793 5.109182 5.169482 2.866228 4.208692 1.107861 7.576740 8.791615 8.134123 9.215470 8.926639 6.755560 6.095106 2.371486 4.748044 0.000000 6.341003 2.042864 7.486921 6.169122 4.422477 7.319563 7.735751 5.389715 4.692496 5.793515 4.446521 3.323889 5.726768 6.104710 3.942111 5.346271 1.100038 8.455730 8.208183 7.225848 8.349933 8.405490 6.494061 6.603937 3.639475 6.037183 1.804081 0.000000 7.475334 2.136016 6.456759 6.676899 5.101562 7.922587 8.614782 6.184920 4.864687 5.934684 4.137982 2.795481 5.142110 5.170417 2.853287 4.189617 1.108815 7.587256 8.655565 7.838706 9.318348 9.235407 6.394073 6.148852 2.318571 4.711242 1.810230 1.805090 0.000000 8.473503 6.466029 2.133324 6.110374 6.216128 7.112336 8.210252 6.759799 4.935749 4.863328 4.218377 5.179453 2.865020 2.773483 5.121922 4.094831 7.584627 1.108542 6.816000 7.646574 9.195948 8.116591 4.320531 2.377840 6.117795 4.535001 7.799782 8.461302 7.609549 0.000000 8.222809 6.494118 2.133329 6.239461 5.962159 7.348032 8.160378 6.606758 4.948520 5.166301 4.227109 5.186697 2.876848 2.777144 5.116944 4.085633 7.591718 1.108231 7.128548 8.070035 9.221883 7.903456 4.958738 2.368952 6.110713 4.515448 7.583326 8.477087 7.817008 1.808836 0.000000 9.828313 7.499493 2.047577 7.657387 7.456534 8.724469 9.695582 8.138650 6.296076 6.450126 5.375916 6.118979 3.959484 3.331641 5.720833 4.436219 8.452108 1.100369 8.439752 9.332597 10.724380 9.500878 6.036071 3.673821 6.594613 4.504033 8.459130 9.423928 8.458907 1.804516 1.804346 0.000000 C13H14N2O2S 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 0 248.21629999999988 AuxInfo=1/0/N:18,17,16,15,6,7,13,10,14,11,9,12,8,5,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:32SOONN2CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s4;s1s6;s1s4s5;s5;s4s9;s9;s2s11;s11;s3s13;s12;s14s15;s2;s3;s6;s6;s7;s7;s10;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6154822 0.2063937 0.1623828 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= 9870 NPrTT= 49874 LenC2= 8596 LenP2D= 27598. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.70D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 207 208 208 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1160.44061322085 -1160.43065146073 0.009961760118 -1160.60116697975 -0.170515519021 -1160.61811046825 -0.016943488500 -1160.67249268018 -0.054382211928 -1160.67791558822 -0.005422908042 -1160.67830304104 -0.000387452815 -1160.67835086503 -0.000047823997 -1160.67835770432 -0.000006839288 -1160.67848629984 -0.000128595515 -1160.67848656735 -0.000000267509 -1160.67848662529 -0.000000057941 -1160.67848685244 -0.000000227154 -1160.67848687605 -0.000000023609 -1160.67848687752 -0.000000001467 -1160.67848687766 -0.000000000145 -1160.67848687766 0.000000000001 -1160.67848687769 -0.000000000032 -1160.67848688 18 1.156049018888e+03 -5.453082168107e+03 1.772073378981e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753413. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.02D-14 1.01D-09 XBig12= 4.84D+02 1.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.02D-14 1.01D-09 XBig12= 1.35D+02 2.44D+00. 96 vectors produced by pass 2 Test12= 1.02D-14 1.01D-09 XBig12= 6.68D-01 7.25D-02. 96 vectors produced by pass 3 Test12= 1.02D-14 1.01D-09 XBig12= 4.83D-04 2.57D-03. 77 vectors produced by pass 4 Test12= 1.02D-14 1.01D-09 XBig12= 1.15D-07 2.38D-05. 10 vectors produced by pass 5 Test12= 1.02D-14 1.01D-09 XBig12= 1.19D-11 4.03D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.01D-09 XBig12= 2.65D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.750 -1.752 193.608 2.652 -10.601 104.553 437.814 -3.856 365.639 9.905 -40.723 183.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1970.900S Mon Jul 3 22:56:56 2017 -88.10396 -18.78137 -18.77501 -14.05927 -13.98084 -9.97172 -9.97052 -9.95389 -9.95067 -9.95008 -9.94426 -9.93828 -9.92975 -9.92486 -9.91032 -9.89886 -9.89870 -9.89610 -7.70463 -5.72770 -5.72381 -5.71307 -0.95628 -0.95352 -0.94490 -0.82577 -0.76848 -0.75395 -0.70184 -0.67822 -0.67469 -0.65229 -0.64231 -0.60644 -0.58129 -0.56418 -0.53329 -0.51159 -0.50128 -0.47838 -0.46477 -0.45298 -0.45207 -0.43292 -0.40629 -0.40498 -0.40025 -0.39463 -0.38694 -0.38309 -0.37907 -0.37263 -0.36421 -0.35576 -0.35052 -0.34592 -0.33118 -0.31516 -0.31069 -0.29075 -0.27580 -0.26477 -0.24856 -0.24364 -0.23060 -0.21456 -0.20829 -0.17925 -0.16048 -0.04085 -0.02982 -0.01134 -0.00442 0.02212 0.03502 0.05130 0.05767 0.07064 0.08479 0.09288 0.09548 0.10237 0.10696 0.11544 0.12393 0.13345 0.14615 0.14861 0.16087 0.16877 0.17382 0.17893 0.17953 0.18163 0.18886 0.20162 0.20493 0.21006 0.21807 0.22162 0.23286 0.23800 0.24303 0.25008 0.26086 0.26391 0.27779 0.28184 0.28204 0.29577 0.29708 0.29800 0.30219 0.31077 0.31686 0.33007 0.33853 0.34783 0.35765 0.35975 0.36798 0.37891 0.38798 0.38902 0.39360 0.40591 0.41936 0.42256 0.43437 0.44065 0.45013 0.45927 0.46793 0.47319 0.47620 0.49571 0.50198 0.51373 0.53473 0.54292 0.55154 0.57787 0.59474 0.60913 0.62013 0.62880 0.63386 0.64926 0.65902 0.66796 0.67408 0.70327 0.73158 0.77157 0.77659 0.79197 0.80335 0.82355 0.83572 0.84534 0.86407 0.86912 0.87674 0.90208 0.91544 0.94785 0.95474 0.97852 0.98686 0.99974 1.01552 1.03711 1.05235 1.05504 1.06386 1.06938 1.08734 1.09772 1.11314 1.13561 1.13951 1.14716 1.19993 1.20282 1.21771 1.23941 1.26211 1.30681 1.36566 1.43448 1.46699 1.49859 1.77243 1.83501 5.11168 5.12973 5.18286 7.44538 22.31702 22.44665 22.48372 22.51883 22.52188 22.53134 22.57490 22.58903 22.61434 22.68427 22.70662 22.73170 22.80487 31.45148 31.57004 41.56036 41.58923 191.70534 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 S O O N N C C 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 0.254165 -0.239939 -0.270796 -0.116749 -0.025687 -0.298910 -0.676392 -0.207366 0.118637 -0.359845 0.267548 0.145066 -0.529335 0.326111 -0.342281 -0.375003 -0.539123 -0.538197 0.238297 0.248687 0.265199 0.286622 0.280762 0.250298 0.237892 0.246702 0.219400 0.245953 0.211747 0.214227 0.219952 0.242358 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 17 18 S O O N N C C C C C C C C C C C C C 0.254165 -0.239939 -0.270796 -0.116749 -0.025687 0.188074 -0.124571 -0.207366 0.118637 -0.079082 0.267548 0.145066 -0.279037 0.326111 -0.104389 -0.128301 0.137976 0.138340 0.00000 9.24048182e-01 -1.35200812e+00 1.10342156e+00 2.56750454e+02 -1.75222165e+00 1.93608486e+02 2.65232421e+00 -1.06005622e+01 1.04552560e+02 -13.2351 -4.7885 -0.3259 -0.0010 0.0011 0.0012 22.0268 48.7314 60.1444 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8035 48.7229 60.1441 62.0939 101.5203 127.9297 142.5686 159.7415 189.0699 208.1169 211.6961 240.1700 249.0126 264.2226 288.2341 320.5130 371.4732 406.7944 435.7751 458.3862 471.0076 484.8310 526.6391 576.7133 607.7949 623.6077 635.9345 660.6677 676.4290 702.5036 719.3941 738.3515 755.4680 805.7660 839.8403 861.9559 866.1312 924.8993 926.7824 970.1259 986.3449 1001.1728 1008.9224 1040.8452 1071.8126 1109.8892 1113.0813 1123.5009 1144.3812 1153.3098 1160.6684 1172.7015 1174.1916 1197.2250 1230.4126 1246.6697 1259.3342 1288.9890 1290.3195 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