Gaussian 09 GINC-KIMIK2032 CBGUSER 000283875 EM64L-G09RevD.01 26-Mar-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 288.2999999999998 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1,19.3,20.3/rA:38S3S3O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s1;s2;s7;s8;s7;s8;;;s9s13;s10s14;s11s13;s12s14;s13;s14;s5;s5;s6;s6;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10133.inp" -scrdir="/scratch/" chk=000283875.chk nprocshared=4 mem=7GB #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 000283875 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 32 32 16 16 12 12 12 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 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 0 0 0 0 0 0 0 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 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 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 R35 R36 R37 R38 R39 1 1 1 2 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 19 19 19 20 20 20 3 5 7 4 6 8 6 21 22 23 24 9 11 10 12 15 25 16 26 17 27 18 28 15 17 19 16 18 20 29 30 31 32 33 34 35 36 37 38 1.493 1.8363 1.7811 1.4922 1.8366 1.7822 1.5045 1.1087 1.1076 1.1099 1.107 1.3947 1.3943 1.3943 1.3943 1.3967 1.0963 1.3969 1.0963 1.397 1.0902 1.397 1.0903 1.405 1.406 1.4935 1.4049 1.4061 1.4936 1.0879 1.0879 1.0879 1.0877 1.0985 1.0985 1.1008 1.0985 1.1009 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 A63 A64 A65 A66 3 3 5 4 4 6 1 1 1 6 6 21 2 2 2 5 5 23 1 1 9 2 2 10 7 7 15 8 8 16 7 7 17 8 8 18 15 15 17 16 16 18 9 9 13 10 10 14 11 11 13 12 12 14 13 13 13 33 33 34 14 14 14 36 36 37 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 7 7 6 8 8 6 21 22 21 22 22 5 23 24 23 24 24 9 11 11 10 12 12 15 25 25 16 26 26 17 27 27 18 28 28 17 19 19 18 20 20 13 29 29 14 30 30 13 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 106.2148 106.8313 99.5013 106.5723 107.1216 97.8699 110.7973 109.4976 106.8254 111.4375 111.9946 106.0732 107.8624 108.5839 111.2152 111.6051 111.5675 106.0001 119.3729 119.6242 120.8804 119.5897 119.3822 120.9207 119.7204 119.9001 120.3795 119.6935 119.8962 120.4102 119.5426 121.1072 119.35 119.5344 121.0574 119.4082 119.6 120.2439 120.1519 119.6234 120.2269 120.1449 120.0547 119.8185 120.1269 120.05 119.8083 120.1417 120.2016 119.7997 119.9986 120.1774 119.8224 120.0002 112.4408 112.3951 110.6391 106.8927 107.1008 107.0564 112.3822 110.6069 112.4694 107.0417 106.9295 107.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3 3 3 7 7 7 3 3 5 5 4 4 4 8 8 8 4 4 6 6 1 1 1 21 21 21 22 22 22 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 17 17 19 19 15 15 19 19 15 15 15 17 17 17 18 18 20 20 16 16 20 20 16 16 16 18 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 6 21 22 6 21 22 9 11 9 11 5 23 24 5 23 24 10 12 10 12 2 23 24 2 23 24 2 23 24 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 13 29 13 29 14 30 14 30 13 31 13 31 14 32 14 32 9 29 9 29 11 31 11 31 33 34 35 33 34 35 10 30 10 30 12 32 12 32 36 37 38 36 37 38 44.9065 168.2202 -77.3287 -65.8511 57.4626 171.9137 4.6919 -179.2968 114.9608 -69.0279 -56.6225 -177.7196 66.0195 -167.1841 71.7188 -44.5421 1.2786 177.5456 111.3915 -72.3416 -172.5266 -53.3329 65.0477 65.2853 -175.521 -57.1403 -53.3602 65.8335 -175.7859 176.09 -3.8401 0.1301 -179.8 -176.112 4.0325 -0.1622 179.9824 176.4408 -3.4656 0.2327 -179.6737 -176.5009 3.5133 -0.285 179.7292 0.0371 -179.921 179.9669 0.0087 -0.0075 -179.9212 179.8984 -0.0153 0.0273 -179.8514 179.8853 0.0065 0.1126 -179.9504 -179.9014 0.0356 -0.1692 179.7888 -179.4234 0.5346 0.1369 -179.9845 179.3919 -0.7296 -150.7656 -30.0873 89.53 29.9843 150.6626 -89.7201 -0.1608 179.7527 -179.3688 0.5446 0.108 -179.8289 179.3167 -0.6201 -30.3828 89.1851 -151.1205 150.4133 -90.0188 29.6756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 228 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 38 38 38 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= 13530 NPrTT= 66902 LenC2= 11456 LenP2D= 34856. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.69D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00248 0.00414 0.00658 0.00694 0.00752 0.00852 0.01544 0.01554 0.01723 0.01729 0.02034 0.02051 0.02070 0.02079 0.02084 0.02091 0.02116 0.02117 0.02142 0.02148 0.02154 0.02194 0.02230 0.02351 0.03577 0.04307 0.04913 0.05186 0.07147 0.07152 0.07280 0.07284 0.08160 0.08393 0.08894 0.09167 0.09571 0.11376 0.12120 0.12868 0.14481 0.14899 0.15700 0.15972 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16003 0.16004 0.16023 0.16040 0.16256 0.16316 0.19547 0.21847 0.22006 0.22247 0.22869 0.23001 0.23163 0.23362 0.24041 0.24886 0.24941 0.24995 0.25016 0.25291 0.26198 0.27367 0.31856 0.32596 0.32864 0.32907 0.32996 0.33068 0.33449 0.33591 0.33732 0.33847 0.33851 0.33866 0.34097 0.34106 0.34364 0.34787 0.34898 0.35050 0.35059 0.35068 0.35317 0.41667 0.41678 0.41774 0.41799 0.43480 0.45090 0.45819 0.45921 0.45987 0.46160 0.46510 0.47269 0.51264 0.78906 RFO step: Lambda=-1.50656355D-08. 1 2 0.00075250 0.00000027 0.00000039 0.00000036 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 R35 R36 R37 R38 R39 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 A59 A60 A61 A62 A63 A64 A65 A66 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 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 3.16874 3.76012 3.59710 3.16792 3.70210 3.60283 2.84797 2.07853 2.08492 2.09162 2.07951 2.65223 2.65819 2.65169 2.65774 2.66933 2.07417 2.66941 2.07501 2.67187 2.07221 2.67237 2.07184 2.68343 2.68433 2.86955 2.68386 2.68434 2.87007 2.07231 2.07247 2.07204 2.07219 2.08619 2.08613 2.09260 2.08627 2.09265 2.08638 1.79413 1.80931 1.69681 1.80094 1.81251 1.67011 1.87745 1.85545 1.78653 2.00038 1.98498 1.93994 1.90023 1.85776 1.82942 1.94268 1.98158 1.94391 2.03376 2.11346 2.13492 2.02460 2.11999 2.13773 2.06783 2.07130 2.14406 2.06658 2.06937 2.14724 2.06611 2.11977 2.09730 2.06422 2.11980 2.09916 2.06876 2.10794 2.10626 2.06975 2.10749 2.10570 2.11474 2.08436 2.08408 2.11415 2.08539 2.08363 2.11391 2.08289 2.08639 2.11386 2.08320 2.08612 1.94799 1.94636 1.93543 1.88646 1.87231 1.87181 1.94644 1.93543 1.94831 1.87158 1.88667 1.87189 0.64371 2.79428 -1.45247 -1.20359 0.94699 2.98342 0.03862 3.13223 1.87302 -1.31656 -1.13071 3.05659 0.99514 -2.97533 1.21197 -0.84948 0.00970 3.10764 1.84422 -1.34102 -2.85123 -0.80871 1.40140 1.37293 -2.86774 -0.65763 -0.88579 1.15673 -2.91635 3.10784 -0.03307 0.01487 -3.12604 -3.10749 0.03565 -0.01670 3.12643 3.10994 -0.02966 0.01248 -3.12712 -3.10893 0.03516 -0.01385 3.13024 -0.00732 3.13582 3.13356 -0.00648 -0.00742 3.13862 3.13208 -0.00506 0.01104 -3.13192 -3.13208 0.00815 0.01020 -3.13317 -3.13386 0.00596 0.00211 -3.14104 -3.11684 0.02320 -0.00402 3.13894 3.11495 -0.02527 -2.63939 -0.52742 1.55733 0.52533 2.63730 -1.56113 0.00413 3.14128 -3.11360 0.02355 -0.00556 3.13781 3.11220 -0.02762 -0.52566 1.55886 -2.63818 2.64028 -1.55838 0.52777 0.00002 -0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 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 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 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0.00063 0.00062 0.00062 0.00063 0.00061 3.16884 3.75979 3.59701 3.16800 3.70220 3.60255 2.84801 2.07851 2.08493 2.09161 2.07949 2.65223 2.65820 2.65170 2.65778 2.66932 2.07417 2.66940 2.07501 2.67186 2.07221 2.67234 2.07184 2.68342 2.68433 2.86955 2.68385 2.68436 2.87007 2.07232 2.07247 2.07204 2.07219 2.08619 2.08613 2.09260 2.08626 2.09264 2.08638 1.79407 1.80933 1.69688 1.80088 1.81254 1.67014 1.87746 1.85555 1.78656 2.00041 1.98488 1.93988 1.90020 1.85784 1.82936 1.94257 1.98159 1.94403 2.03379 2.11348 2.13488 2.02471 2.11994 2.13767 2.06785 2.07130 2.14404 2.06660 2.06937 2.14721 2.06613 2.11975 2.09730 2.06426 2.11976 2.09917 2.06874 2.10795 2.10627 2.06973 2.10751 2.10570 2.11475 2.08435 2.08409 2.11416 2.08539 2.08363 2.11391 2.08288 2.08639 2.11386 2.08320 2.08612 1.94798 1.94635 1.93542 1.88648 1.87231 1.87182 1.94643 1.93543 1.94830 1.87160 1.88669 1.87189 0.64378 2.79446 -1.45231 -1.20354 0.94713 2.98355 0.03843 3.13203 1.87280 -1.31679 -1.13082 3.05659 0.99500 -2.97547 1.21194 -0.84965 0.00950 3.10741 1.84397 -1.34130 -2.85039 -0.80786 1.40233 1.37361 -2.86704 -0.65685 -0.88495 1.15758 -2.91542 3.10782 -0.03305 0.01486 -3.12600 -3.10747 0.03567 -0.01670 3.12644 3.10987 -0.02969 0.01245 -3.12711 -3.10889 0.03518 -0.01383 3.13024 -0.00732 3.13583 3.13352 -0.00652 -0.00739 3.13866 3.13208 -0.00506 0.01104 -3.13193 -3.13208 0.00814 0.01021 -3.13317 -3.13383 0.00598 0.00211 -3.14104 -3.11684 0.02320 -0.00402 3.13895 3.11495 -0.02527 -2.63950 -0.52752 1.55722 0.52523 2.63720 -1.56123 0.00412 3.14127 -3.11362 0.02353 -0.00558 3.13780 3.11219 -0.02761 -0.52504 1.55949 -2.63756 2.64090 -1.55776 0.52838 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000006 0.002821 0.000752 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.274838e-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 R34 R35 R36 R37 R38 R39 1 1 1 2 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 17 18 19 19 19 20 20 20 3 5 7 4 6 8 6 21 22 23 24 9 11 10 12 15 25 16 26 17 27 18 28 15 17 19 16 18 20 29 30 31 32 33 34 35 36 37 38 1.6768 1.9898 1.9035 1.6764 1.9591 1.9065 1.5071 1.0999 1.1033 1.1068 1.1004 1.4035 1.4067 1.4032 1.4064 1.4125 1.0976 1.4126 1.0981 1.4139 1.0966 1.4142 1.0964 1.42 1.4205 1.5185 1.4202 1.4205 1.5188 1.0966 1.0967 1.0965 1.0966 1.104 1.1039 1.1074 1.104 1.1074 1.1041 -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 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 A59 A60 A61 A62 A63 A64 A65 A66 3 3 5 4 4 6 1 1 1 6 6 21 2 2 2 5 5 23 1 1 9 2 2 10 7 7 15 8 8 16 7 7 17 8 8 18 15 15 17 16 16 18 9 9 13 10 10 14 11 11 13 12 12 14 13 13 13 33 33 34 14 14 14 36 36 37 1 1 1 2 2 2 5 5 5 5 5 5 6 6 6 6 6 6 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 7 7 6 8 8 6 21 22 21 22 22 5 23 24 23 24 24 9 11 11 10 12 12 15 25 25 16 26 26 17 27 27 18 28 28 17 19 19 18 20 20 13 29 29 14 30 30 13 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 102.796 103.666 97.2199 103.1863 103.8492 95.6903 107.5699 106.3097 102.3606 114.6132 113.7309 111.1506 108.8751 106.4417 104.8183 111.3072 113.5365 111.3777 116.5258 121.0926 122.3218 116.0009 121.4667 122.4827 118.4778 118.6768 122.8453 118.4061 118.5663 123.0275 118.3793 121.4539 120.1667 118.2711 121.4557 120.2731 118.5311 120.7763 120.6797 118.5878 120.7504 120.6475 121.1654 119.4253 119.4092 121.132 119.4842 119.3833 121.1181 119.3407 119.5411 121.1155 119.3587 119.5257 111.6117 111.5184 110.8921 108.0862 107.2753 107.2469 111.5228 110.8922 111.6297 107.2337 108.0985 107.2517 -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|-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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 3 3 3 7 7 7 3 3 5 5 4 4 4 8 8 8 4 4 6 6 1 1 1 21 21 21 22 22 22 1 1 11 11 1 1 9 9 2 2 12 12 2 2 10 10 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 17 17 19 19 15 15 19 19 15 15 15 17 17 17 18 18 20 20 16 16 20 20 16 16 16 18 18 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 5 5 5 5 5 5 7 7 7 7 6 6 6 6 6 6 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 15 15 15 15 17 17 17 17 19 19 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 6 21 22 6 21 22 9 11 9 11 5 23 24 5 23 24 10 12 10 12 2 23 24 2 23 24 2 23 24 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 13 29 13 29 14 30 14 30 13 31 13 31 14 32 14 32 9 29 9 29 11 31 11 31 33 34 35 33 34 35 10 30 10 30 12 32 12 32 36 37 38 36 37 36.8816 160.1005 -83.2204 -68.9605 54.2584 170.9375 2.2127 179.4634 107.3159 -75.4334 -64.7851 175.1298 57.0175 -170.474 69.4409 -48.6714 0.5559 178.0549 105.6661 -76.8348 -163.3634 -46.3358 80.2943 78.6628 -164.3096 -37.6795 -50.752 66.2755 -167.0944 178.0661 -1.8948 0.8522 -179.1087 -178.0458 2.0426 -0.9569 179.1315 178.1862 -1.6993 0.715 -179.1705 -178.1285 2.0144 -0.7933 179.3496 -0.4195 179.6694 179.5396 -0.3714 -0.4249 179.8298 179.4552 -0.2901 0.6324 -179.4459 -179.4548 0.467 0.5844 -179.5173 -179.5568 0.3415 0.1209 -179.9681 -178.5816 1.3295 -0.2301 179.8482 178.4736 -1.448 -151.2261 -30.2192 89.2285 30.0994 151.1063 -89.446 0.2367 179.9822 -178.3964 1.3491 -0.3188 179.783 178.3158 -1.5824 -30.1181 89.316 -151.1564 151.277 -89.2889 -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|-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 0 0 0 0 0 288.2999999999998 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8.238417 6.788468 8.046192 6.842229 6.718108 4.335052 8.116545 3.858651 7.940234 3.859088 8.623932 1.518501 8.775041 2.555183 8.276907 2.554368 8.928319 0.000000 9.263184 6.237016 8.655226 6.784295 8.264571 6.782628 8.864467 4.333037 8.232733 3.858608 9.547175 3.859279 9.028091 1.518775 8.317115 2.555290 9.608413 2.554208 9.490714 0.000000 2.529470 3.234498 3.763449 3.089427 1.099910 2.204969 2.965204 4.646293 4.069497 5.168544 3.105000 5.571056 5.131955 7.177886 5.022160 6.452738 4.284647 6.777250 6.518027 8.625594 0.000000 2.473118 2.961217 3.188315 3.542997 1.103292 2.197012 3.850222 4.618158 4.776230 5.547058 4.456008 5.250688 6.443261 7.323525 6.006400 6.845754 5.757513 6.610753 7.911126 8.816822 1.817356 0.000000 2.874082 2.508084 2.384580 3.780422 2.169939 1.106835 3.557633 3.061041 3.670683 4.181471 4.648891 3.218026 5.704572 5.287593 4.833514 5.164812 5.606561 4.428078 7.068984 6.684956 3.106956 2.604475 0.000000 3.234042 2.480241 3.468129 2.963946 2.192433 1.100428 3.024349 2.822756 3.226215 3.364759 3.708160 3.557387 4.571200 4.930049 4.024212 4.405688 4.416051 4.553174 5.828244 6.312711 2.490598 3.120741 1.823177 0.000000 2.877460 5.489327 2.360750 6.248240 3.950431 3.611069 2.157086 5.579218 1.097604 6.245879 3.438635 5.588172 3.477090 6.873981 2.209489 6.850730 3.926619 6.261288 4.762345 7.928171 4.458385 4.766844 3.262337 3.330569 0.000000 6.525055 2.864059 6.753355 2.346972 4.896591 3.864637 6.268862 2.155984 6.407190 1.098050 6.515346 3.439065 6.990548 3.478598 6.760668 2.211774 6.860672 3.927711 7.807119 4.764572 4.815188 5.435973 4.542522 3.431826 6.556344 0.000000 3.042543 5.863201 4.566009 5.553268 3.462608 4.378400 2.188814 6.861854 3.456781 7.142444 1.096567 7.684261 3.459517 8.923883 3.926230 8.200077 2.181695 8.672152 4.734857 10.202723 2.819876 4.234469 5.030088 4.143147 4.340106 6.752303 0.000000 5.749611 3.053277 4.901337 4.575300 4.790807 3.454851 6.271468 2.188454 6.025020 3.457499 7.317042 1.096370 7.873411 3.460261 6.898959 3.927473 8.042593 2.182907 9.001825 4.735865 5.592823 4.943310 2.892803 3.791811 5.431978 4.339088 7.762167 0.000000 4.996633 7.066285 4.887938 7.438541 5.827958 5.379505 3.414395 6.748273 2.172537 6.937250 3.926303 6.863776 2.179064 7.321891 1.096621 7.212224 3.436287 7.140735 2.757834 8.060448 5.963377 6.830479 5.323030 4.630825 2.546838 7.161267 5.022847 7.041662 0.000000 8.360725 4.991907 8.258305 4.879508 7.033147 5.747756 7.828363 3.413989 7.542417 2.173280 8.169652 3.927814 7.923487 2.179056 7.583945 1.096706 8.201062 3.436891 8.401288 2.757264 7.074920 7.657962 6.108285 5.132488 7.572979 2.551084 8.645174 5.024172 7.632857 0.000000 5.064943 7.333577 6.234085 6.839333 5.477414 5.896266 3.416742 7.822932 3.926235 7.740114 2.172706 8.638422 2.180803 9.264908 3.436964 8.495699 1.096475 9.314279 2.758596 10.301929 4.829678 6.435638 6.532387 5.225812 5.022986 7.326333 2.502237 8.941915 4.344805 8.692742 0.000000 7.735543 5.073003 6.792787 6.238717 6.924943 5.448588 7.802041 3.415939 7.196858 3.927084 8.795323 2.173202 8.695422 2.180709 7.690132 3.437667 9.190935 1.096554 9.510446 2.757885 7.592625 7.278731 4.970678 5.353508 6.598998 5.024157 9.425549 2.504496 7.508332 4.344935 10.071033 0.000000 6.743111 8.432390 7.473851 8.019346 7.130243 7.064233 4.856772 8.357389 4.617837 8.032959 4.114493 9.010944 2.181617 9.040577 3.430539 8.390047 2.719970 9.322048 1.103966 9.757384 6.649588 8.200205 7.560340 6.138398 5.591839 7.762925 4.818189 9.474795 3.753916 8.399502 2.515154 9.992367 0.000000 6.721165 8.335493 7.048848 8.233226 7.241940 6.890395 4.855199 7.959942 4.113135 7.722346 4.617510 8.356854 2.180428 8.272038 2.720373 7.877255 3.428862 8.493687 1.103934 8.844492 7.016106 8.328895 7.157760 5.936342 4.852842 7.696268 5.568567 8.788421 2.514824 7.961363 3.753470 9.015017 1.787205 0.000000 6.688352 9.147655 7.224834 9.008662 7.539390 7.525895 4.830858 9.090173 4.348304 8.986377 4.349195 9.538405 2.175174 9.767296 3.081292 9.328833 3.081934 9.856096 1.107358 10.460701 7.240793 8.571023 7.807835 6.707969 5.207763 8.873806 5.180193 9.844391 3.187469 9.478797 3.191288 10.380851 1.780744 1.780393 0.000000 9.599830 6.720551 9.116801 7.045849 8.618139 7.175707 8.996758 4.854179 8.344491 4.113302 9.551799 4.618724 8.836108 2.180779 8.253115 2.719974 9.460848 3.429431 9.139578 1.104005 8.862432 9.265197 7.193428 6.560718 8.160067 4.855756 10.228557 5.570355 7.966856 2.513229 10.075360 3.753482 9.326750 8.443351 10.123835 0.000000 10.067753 6.687434 9.456333 7.213241 8.947563 7.480074 9.785468 4.827249 9.221841 4.347775 10.463703 4.347755 10.061142 2.175434 9.365335 3.082000 10.579257 3.080638 10.546039 1.107381 9.314103 9.409731 7.390981 7.103175 8.899542 5.209611 11.062481 5.179674 9.142297 3.188044 11.252915 3.189334 10.776572 9.918145 11.531145 1.780318 0.000000 9.382953 6.746708 8.605926 7.475183 8.583280 7.080275 8.988469 4.855883 8.219002 4.618423 9.778811 4.115557 9.130741 2.182158 8.294327 3.430778 9.829016 2.720535 9.576992 1.104064 9.038203 9.139866 6.824743 6.634163 7.805386 5.594309 10.509474 4.820319 7.918788 3.753181 10.591164 2.515096 9.952612 8.869022 10.482207 1.787480 1.780571 0.000000 0.3410668 0.1504876 0.1252989 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= 245 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 66902 LenC2= 11351 LenP2D= 34292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.75D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1565.00200953781 -1564.49480008795 0.507209449864 -1565.24928655544 -0.754486467494 -1565.56869665613 -0.319410100695 -1565.67037287529 -0.101676219160 -1565.67409214727 -0.003719271971 -1565.67698857222 -0.002896424956 -1565.67734499733 -0.000356425107 -1565.67738087797 -0.000035880639 -1565.67739330732 -0.000012429356 -1565.67739575196 -0.000002444642 -1565.67743982815 -0.000044076187 -1565.67744014416 -0.000000316011 -1565.67743995779 0.000000186377 -1565.67744028235 -0.000000324569 -1565.67744029424 -0.000000011884 -1565.67744029479 -0.000000000547 -1565.67744029496 -0.000000000179 -1565.67744029496 0.000000000004 -1565.67744029 19 1.561706062962e+03 -7.200268696875e+03 2.314495741130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.26200615e-02 -1.33736848e-01 -1.74885534e+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 34 35 36 37 38 16 16 8 8 6 6 6 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 1 1 1 1 -0.072730588 0.117906667 0.040253929 0.052698206 -0.118319079 0.061173426 0.057348057 -0.150240184 0.005252358 -0.045116810 0.153495752 -0.023968836 0.022723572 0.031221997 0.004221361 -0.023761523 -0.029089708 -0.013393302 -0.006573516 0.008510256 -0.028702942 0.013478107 -0.011788631 -0.024399419 0.006032162 -0.015742166 0.004498676 -0.006346669 0.016345073 0.000768654 -0.003382217 0.008987350 0.003407651 0.001869331 -0.008747684 0.005391473 -0.000894534 0.000696233 -0.007106036 0.002226740 -0.002217009 -0.006448261 -0.000027075 0.000318322 -0.000458335 -0.000393676 -0.000273669 -0.000201115 -0.000021472 0.002556055 0.000075245 -0.000037049 -0.002136894 0.000166707 -0.004647195 0.001778862 -0.011438469 0.006974239 -0.003322437 -0.009688286 -0.001616501 -0.004170787 -0.001110394 -0.002285315 -0.004266790 -0.000107781 0.000956887 0.003328065 0.003151757 0.003190135 0.005524144 0.000611379 0.000476961 0.000544748 0.002969034 -0.000939770 0.000026427 0.002881314 -0.000369138 0.003124205 0.003976450 -0.000581373 -0.002426076 0.004414995 0.000097079 -0.003456991 -0.004040907 0.000942250 0.002830695 -0.004477185 -0.001725767 0.004683261 -0.001897941 0.001981937 -0.005085284 -0.000814558 -0.000183935 0.004058123 0.000050294 0.001633740 -0.003285726 -0.001673070 -0.004541893 -0.000773984 -0.001119222 -0.001159788 0.002992306 -0.002524979 0.004703808 0.000548541 -0.000340116 0.000002593 -0.004133982 0.000646451 0.153495752 0.029617473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1565.74863166147 -1565.74868841768 -0.000056756212 -1565.74866188702 0.000026530663 -1565.74869012641 -0.000028239391 -1565.74869143732 -0.000001310912 -1565.74869148562 -0.000000048293 -1565.74869148987 -0.000000004251 -1565.74869148996 -0.000000000092 -1565.74869149012 -0.000000000159 -1565.74869149011 0.000000000013 -1565.74869149 10 1.559644156420e+03 -7.092470845445e+03 2.262223716109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 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 V V V V V V V V V V V V V V V V V V V V V V V V -88.192099 -88.187369 -18.733573 -18.724098 -9.944245 -9.943693 -9.938650 -9.934827 -9.932517 -9.930388 -9.928759 -9.925851 -9.921715 -9.919772 -9.919292 -9.917713 -9.915506 -9.915112 -9.903278 -9.900825 -7.788683 -7.783961 -5.809139 -5.807409 -5.804326 -5.802916 -5.801543 -5.796677 -0.884237 -0.875814 -0.797443 -0.792955 -0.741611 -0.723296 -0.714776 -0.692224 -0.687869 -0.671963 -0.647073 -0.620009 -0.597721 -0.567033 -0.562354 -0.554979 -0.528791 -0.525577 -0.465969 -0.462274 -0.439289 -0.431798 -0.427016 -0.419516 -0.415108 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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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 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AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1,19.3,20.3/rA:38S3S3O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s1;s2;s7;s8;s7;s8;;;s9s13;s10s14;s11s13;s12s14;s13;s14;s5;s5;s6;s6;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000283875 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H18O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2999999999998 0 1 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1,19.3,20.3/rA:38S3S3O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s1;s2;s7;s8;s7;s8;;;s9s13;s10s14;s11s13;s12s14;s13;s14;s5;s5;s6;s6;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4541.inp" -scrdir="/scratch/" chk=000283875-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 000283875 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 32 32 16 16 12 12 12 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 1 1 1 1 31.9720718 31.9720718 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 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 1.0078250 0 0 0 0 0 0 0 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 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 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| 0.000164 0.000038 0.085668 0.028047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014000e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1704.8541995216 252 576 252 81 81 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 38 38 38 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 0 0 0 0 0 288.2999999999998 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1,19.3,20.3/rA:38S3S3O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s1;s2;s7;s8;s7;s8;;;s9s13;s10s14;s11s13;s12s14;s13;s14;s5;s5;s6;s6;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.613992 0.000000 1.676825 4.726333 0.000000 5.204089 1.676390 5.767749 0.000000 1.989772 2.831874 2.872086 3.273819 0.000000 2.835655 1.959065 2.984980 2.854220 1.507079 0.000000 1.903505 5.178226 2.818385 5.447783 2.921394 3.299364 0.000000 5.672407 1.906535 5.424148 2.824046 4.232677 2.865916 5.816505 0.000000 2.824784 5.584511 2.950746 6.051766 3.831413 3.692117 1.403502 5.784073 0.000000 6.513231 2.819484 6.464768 2.945872 5.023985 3.754312 6.321080 1.403214 6.267143 0.000000 2.892666 5.779043 4.145865 5.640075 3.527888 4.117144 1.406652 6.508716 2.461632 6.781999 0.000000 6.061986 2.900388 5.414642 4.152662 4.939751 3.494401 6.305752 1.406415 6.036041 2.463074 7.214933 0.000000 4.718655 7.003914 5.333892 6.928533 5.391341 5.363314 2.816712 7.084352 2.467347 7.103785 2.468356 7.602017 0.000000 7.910731 4.719110 7.385467 5.331129 6.803084 5.330263 7.643149 2.814476 7.158960 2.467173 8.340032 2.468562 8.122696 0.000000 4.151791 6.497298 4.350919 6.757030 4.985807 4.742684 2.419859 6.445969 1.412549 6.665084 2.829685 6.737521 1.420009 7.413374 0.000000 7.584864 4.148520 7.363910 4.344939 6.273741 4.910599 7.221810 2.418743 6.932026 1.412589 7.715072 2.831112 7.632816 1.420235 7.141670 0.000000 4.198996 6.663142 5.229972 6.392891 4.758600 5.077528 2.422479 7.097120 2.829767 7.145892 1.413895 7.802124 1.420484 8.549102 2.441532 7.896255 0.000000 7.204505 4.204507 6.469630 5.232885 6.207576 4.716872 7.208131 2.421135 6.724780 2.830535 8.094813 1.414157 8.093762 1.420493 7.207624 2.442453 8.489240 0.000000 6.236430 8.238417 6.788468 8.046192 6.842230 6.718108 4.335053 8.116545 3.858651 7.940233 3.859089 8.623933 1.518502 8.775041 2.555183 8.276907 2.554369 8.928319 0.000000 9.263184 6.237017 8.655226 6.784295 8.264571 6.782628 8.864467 4.333037 8.232733 3.858608 9.547175 3.859279 9.028090 1.518775 8.317114 2.555290 9.608414 2.554208 9.490714 0.000000 2.529470 3.234498 3.763450 3.089427 1.099911 2.204969 2.965204 4.646294 4.069497 5.168544 3.104999 5.571057 5.131954 7.177886 5.022160 6.452738 4.284646 6.777251 6.518026 8.625595 0.000000 2.473118 2.961216 3.188315 3.542997 1.103292 2.197011 3.850221 4.618157 4.776230 5.547058 4.456007 5.250688 6.443261 7.323525 6.006400 6.845754 5.757513 6.610753 7.911126 8.816822 1.817356 0.000000 2.874083 2.508083 2.384580 3.780422 2.169939 1.106835 3.557633 3.061041 3.670683 4.181471 4.648891 3.218026 5.704573 5.287594 4.833515 5.164812 5.606562 4.428078 7.068985 6.684956 3.106956 2.604475 0.000000 3.234042 2.480240 3.468130 2.963946 2.192433 1.100428 3.024349 2.822755 3.226216 3.364759 3.708160 3.557387 4.571200 4.930050 4.024212 4.405688 4.416052 4.553174 5.828244 6.312711 2.490598 3.120741 1.823178 0.000000 2.877461 5.489327 2.360750 6.248240 3.950431 3.611069 2.157086 5.579218 1.097604 6.245879 3.438634 5.588172 3.477089 6.873982 2.209489 6.850731 3.926619 6.261289 4.762345 7.928172 4.458385 4.766844 3.262337 3.330569 0.000000 6.525055 2.864060 6.753356 2.346971 4.896590 3.864637 6.268861 2.155984 6.407189 1.098050 6.515345 3.439064 6.990548 3.478598 6.760667 2.211773 6.860672 3.927711 7.807119 4.764572 4.815188 5.435973 4.542522 3.431826 6.556344 0.000000 3.042543 5.863201 4.566010 5.553268 3.462608 4.378400 2.188814 6.861853 3.456780 7.142444 1.096567 7.684262 3.459516 8.923883 3.926230 8.200076 2.181694 8.672152 4.734857 10.202722 2.819876 4.234469 5.030088 4.143147 4.340105 6.752302 0.000000 5.749612 3.053277 4.901338 4.575300 4.790807 3.454852 6.271468 2.188454 6.025021 3.457500 7.317042 1.096369 7.873411 3.460261 6.898960 3.927473 8.042594 2.182908 9.001825 4.735865 5.592824 4.943310 2.892803 3.791811 5.431979 4.339088 7.762167 0.000000 4.996633 7.066284 4.887938 7.438541 5.827958 5.379504 3.414395 6.748273 2.172536 6.937250 3.926303 6.863777 2.179064 7.321891 1.096621 7.212224 3.436288 7.140735 2.757835 8.060448 5.963377 6.830479 5.323030 4.630826 2.546838 7.161267 5.022846 7.041663 0.000000 8.360725 4.991907 8.258305 4.879507 7.033146 5.747756 7.828362 3.413989 7.542416 2.173279 8.169651 3.927814 7.923487 2.179056 7.583945 1.096705 8.201062 3.436891 8.401287 2.757265 7.074920 7.657961 6.108285 5.132487 7.572979 2.551083 8.645173 5.024172 7.632857 0.000000 5.064944 7.333578 6.234085 6.839333 5.477415 5.896266 3.416743 7.822932 3.926235 7.740115 2.172707 8.638423 2.180803 9.264909 3.436964 8.495700 1.096475 9.314279 2.758597 10.301930 4.829677 6.435638 6.532388 5.225812 5.022987 7.326333 2.502237 8.941916 4.344806 8.692742 0.000000 7.735543 5.073003 6.792787 6.238717 6.924943 5.448588 7.802041 3.415939 7.196858 3.927084 8.795323 2.173203 8.695422 2.180710 7.690132 3.437668 9.190936 1.096554 9.510446 2.757885 7.592626 7.278731 4.970678 5.353508 6.598998 5.024157 9.425549 2.504496 7.508332 4.344936 10.071034 0.000000 6.743112 8.432390 7.473851 8.019346 7.130244 7.064233 4.856772 8.357389 4.617836 8.032959 4.114494 9.010944 2.181617 9.040578 3.430539 8.390047 2.719970 9.322047 1.103965 9.757384 6.649588 8.200205 7.560340 6.138399 5.591839 7.762925 4.818189 9.474795 3.753916 8.399502 2.515155 9.992368 0.000000 6.721166 8.335493 7.048848 8.233226 7.241940 6.890395 4.855199 7.959942 4.113135 7.722346 4.617510 8.356855 2.180428 8.272039 2.720372 7.877256 3.428862 8.493687 1.103933 8.844493 7.016106 8.328895 7.157761 5.936342 4.852841 7.696268 5.568567 8.788422 2.514824 7.961363 3.753471 9.015017 1.787204 0.000000 6.688352 9.147655 7.224833 9.008662 7.539390 7.525895 4.830858 9.090172 4.348304 8.986376 4.349195 9.538405 2.175174 9.767296 3.081292 9.328833 3.081934 9.856095 1.107358 10.460701 7.240792 8.571023 7.807835 6.707970 5.207762 8.873806 5.180193 9.844391 3.187469 9.478796 3.191289 10.380851 1.780743 1.780392 0.000000 9.599830 6.720551 9.116801 7.045848 8.618139 7.175707 8.996757 4.854179 8.344490 4.113302 9.551798 4.618724 8.836107 2.180778 8.253115 2.719973 9.460847 3.429431 9.139577 1.104005 8.862431 9.265196 7.193428 6.560717 8.160067 4.855755 10.228556 5.570354 7.966856 2.513229 10.075360 3.753482 9.326750 8.443351 10.123834 0.000000 10.067753 6.687434 9.456334 7.213241 8.947563 7.480074 9.785468 4.827249 9.221841 4.347776 10.463704 4.347756 10.061142 2.175433 9.365336 3.082000 10.579258 3.080638 10.546040 1.107382 9.314104 9.409731 7.390982 7.103175 8.899542 5.209612 11.062481 5.179674 9.142298 3.188045 11.252916 3.189334 10.776572 9.918146 11.531145 1.780319 0.000000 9.382953 6.746708 8.605926 7.475183 8.583280 7.080275 8.988469 4.855883 8.219002 4.618424 9.778811 4.115558 9.130741 2.182158 8.294328 3.430778 9.829016 2.720534 9.576992 1.104064 9.038204 9.139866 6.824744 6.634163 7.805386 5.594309 10.509474 4.820319 7.918788 3.753182 10.591164 2.515096 9.952612 8.869023 10.482207 1.787481 1.780571 0.000000 C16H18O2S2 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 0 0 0 0 0 288.2999999999998 AuxInfo=1/0/N:19,20,15,17,16,18,9,11,10,12,5,6,13,14,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.1,18.1,19.3,20.3/rA:38S3S3O1O1CCC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2s5;s1;s2;s7;s8;s7;s8;;;s9s13;s10s14;s11s13;s12s14;s13;s14;s5;s5;s6;s6;s9;s10;s11;s12;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3410668 0.1504876 0.1252989 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= 13530 NPrTT= 66902 LenC2= 11351 LenP2D= 34292. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 8.75D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 244 244 244 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1565.00367066920 -1563.41145900814 1.592211661057 -1564.92264840740 -1.511189399264 -1565.41068978214 -0.488041374735 -1565.72344799699 -0.312758214851 -1565.69496880678 0.028479190213 -1565.73798987269 -0.043021065910 -1565.74835279829 -0.010362925598 -1565.74860760812 -0.000254809830 -1565.74866498971 -0.000057381591 -1565.74867368135 -0.000008691641 -1565.74877177871 -0.000098097361 -1565.74877237947 -0.000000600764 -1565.74877186390 0.000000515571 -1565.74877364994 -0.000001786035 -1565.74877388300 -0.000000233061 -1565.74877388912 -0.000000006124 -1565.74877388923 -0.000000000108 -1565.74877388929 -0.000000000060 -1565.74877388933 -0.000000000040 -1565.74877389 20 1.559643744802e+03 -7.092469914517e+03 2.262223196304e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 5.44D+02 7.17D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 3.24D+02 3.84D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.17D+00 2.06D-01. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.03D-03 3.14D-03. 85 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.03D-07 3.09D-05. 9 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 9.83D-12 2.13D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.87D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 553 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.712 14.298 234.844 -18.692 0.251 205.562 346.255 36.157 432.524 -48.724 -0.157 528.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3917.300S 2018-03-26T22:14:59.000+02:00 -88.19211 -88.18737 -18.73359 -18.72409 -9.94425 -9.94370 -9.93865 -9.93482 -9.93252 -9.93040 -9.92875 -9.92586 -9.92173 -9.91978 -9.91929 -9.91772 -9.91551 -9.91512 -9.90328 -9.90083 -7.78869 -7.78397 -5.80915 -5.80742 -5.80433 -5.80292 -5.80155 -5.79668 -0.88424 -0.87581 -0.79745 -0.79296 -0.74161 -0.72330 -0.71478 -0.69223 -0.68787 -0.67197 -0.64708 -0.62001 -0.59772 -0.56704 -0.56236 -0.55498 -0.52879 -0.52558 -0.46597 -0.46228 -0.43929 -0.43180 -0.42702 -0.41952 -0.41511 -0.40566 -0.39401 -0.39042 -0.38613 -0.38469 -0.38153 -0.37922 -0.36794 -0.35346 -0.35332 -0.34910 -0.34499 -0.33376 -0.32769 -0.32245 -0.31798 -0.31433 -0.31095 -0.30902 -0.30213 -0.24285 -0.23856 -0.23373 -0.22986 -0.21022 -0.20121 -0.19183 -0.18140 -0.07107 -0.05709 -0.05273 -0.05043 -0.03380 -0.02792 -0.01748 -0.01166 -0.00761 0.02479 0.07656 0.08009 0.08216 0.08481 0.09633 0.10274 0.10438 0.10642 0.12579 0.12886 0.13546 0.14389 0.14616 0.14755 0.15149 0.15351 0.15905 0.16558 0.16633 0.17614 0.18017 0.18699 0.19443 0.20031 0.20856 0.21559 0.21752 0.22754 0.23870 0.24199 0.25036 0.25590 0.25972 0.26784 0.27425 0.28389 0.29896 0.30142 0.30394 0.30984 0.31902 0.32305 0.33354 0.33788 0.34069 0.34239 0.34706 0.35006 0.36213 0.36928 0.37057 0.37419 0.38262 0.38602 0.39145 0.39535 0.39932 0.40747 0.40879 0.41652 0.42015 0.42129 0.43630 0.44267 0.45864 0.46495 0.47431 0.48271 0.48608 0.48970 0.49752 0.51319 0.52182 0.54413 0.56160 0.57695 0.61012 0.61336 0.61501 0.61913 0.62170 0.63367 0.65110 0.65917 0.67148 0.68424 0.70887 0.72045 0.73409 0.73774 0.74245 0.75216 0.78979 0.80156 0.81336 0.83555 0.83681 0.88064 0.88325 0.88834 0.90773 0.91739 0.93815 0.94661 0.95359 0.97177 0.98953 0.99126 0.99708 1.01231 1.02630 1.03290 1.04507 1.05730 1.07213 1.07393 1.07826 1.08771 1.12391 1.15197 1.15831 1.19165 1.21625 1.23392 1.25772 1.26144 1.26965 1.31948 1.33634 1.43044 1.44353 1.51122 1.53230 5.08075 5.08101 5.12359 5.13701 5.14497 5.17716 7.44201 7.51997 22.28514 22.29363 22.48950 22.51878 22.52774 22.55877 22.56393 22.60105 22.60684 22.62519 22.64618 22.64960 22.68359 22.68591 22.76912 22.77303 41.44693 41.45611 191.68913 191.78178 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 34 35 36 37 38 S S O O C C C 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 H H H H 0.645253 0.641808 -0.621224 -0.621007 -0.610999 -0.576367 -0.168334 -0.161664 -0.225652 -0.238214 -0.238358 -0.235534 0.446087 0.445137 -0.375746 -0.371993 -0.369363 -0.372695 -0.801696 -0.802614 0.292229 0.273602 0.298672 0.305775 0.303453 0.306466 0.242932 0.245799 0.239136 0.237860 0.238315 0.237419 0.227926 0.228836 0.240365 0.227604 0.240149 0.226636 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 19 20 S S O O C C C C C C C C C C C C C C C C 0.645253 0.641808 -0.621224 -0.621007 -0.045168 0.028080 -0.168334 -0.161664 0.077801 0.068252 0.004574 0.010266 0.446087 0.445137 -0.136610 -0.134134 -0.131048 -0.135276 -0.104569 -0.108225 0.00000 -1.38156342e-01 1.65274387e+00 -5.60977912e-02 2.31711683e+02 1.42984796e+01 2.34844478e+02 -1.86920811e+01 2.50733098e-01 2.05562040e+02 -0.0006 0.0018 0.0024 2.9149 4.3796 7.1112 11.6333 18.2605 26.8695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4262 18.0775 26.7681 33.4281 34.9924 42.4320 48.3757 79.3833 99.9709 117.2861 136.4031 152.1988 155.5989 196.5976 199.5474 258.1001 268.3743 290.1760 308.3321 325.1735 338.7842 348.0858 378.0994 405.6279 407.6461 417.5863 424.6044 500.2014 506.5114 526.5786 576.5753 577.8032 616.1683 626.2427 627.2191 716.0843 716.4306 774.2580 776.6936 777.8949 789.5618 801.6041 820.2780 821.5953 861.8255 861.8969 932.6281 955.1307 956.3491 986.3562 987.1318 993.6077 995.7319 997.9615 998.5764 1048.2532 1048.4520 1048.6924 1050.7864 1061.0181 1076.9823 1114.0034 1114.4696 1180.3960 1181.3226 1192.7389 1217.1091 1217.3436 1240.3691 1264.2358 1293.3245 1293.6896 1376.0830 1376.5134 1390.3300 1390.6001 1397.8032 1398.3695 1423.9925 1432.0424 1471.1171 1472.1573 1473.5121 1474.6088 1475.4360 1475.9725 1591.3664 1591.8249 1599.6695 1600.1079 2977.7809 2978.4807 3010.1350 3043.3816 3059.6652 3060.6979 3088.2178 3089.7908 3114.4632 3117.8504 3119.8502 3120.5130 3121.6145 3134.6722 3136.8224 3141.6499 3143.4806 3143.9417 5.0223 4.9606 4.6956 1.0151 1.0162 5.0590 4.4877 4.5561 3.5594 4.0192 4.7324 5.9459 6.4222 3.2991 5.0134 6.4273 6.0590 4.7067 3.9769 5.4352 3.7157 3.5447 5.0406 3.1402 2.9642 5.8877 6.0587 2.7949 3.1314 5.8817 5.8384 5.6962 5.0173 6.9506 6.7763 3.3894 3.3156 1.9859 4.3577 4.4926 9.4191 2.8951 1.3644 1.3514 1.2484 1.2490 1.4502 1.3390 1.3318 1.4326 1.4299 1.3416 1.4311 4.4947 3.8560 1.6696 1.8101 1.9596 2.4939 1.7949 1.6208 1.2891 1.2830 1.1631 1.1607 1.1489 2.8816 2.8852 1.2055 1.1947 1.2739 1.2744 5.3627 5.5073 3.2708 3.2241 1.2223 1.2214 1.0942 1.1190 1.0968 1.0939 1.0562 1.0574 2.3972 2.3900 6.8127 6.7804 6.1082 6.1062 1.0387 1.0389 1.0590 1.0582 1.0950 1.0948 1.0999 1.0999 1.0880 1.0878 1.0986 1.0924 1.0878 1.0958 1.0960 1.1079 1.0977 1.0974 0.0004 0.0010 0.0020 0.0007 0.0007 0.0054 0.0062 0.0169 0.0210 0.0326 0.0519 0.0812 0.0916 0.0751 0.1176 0.2523 0.2571 0.2335 0.2228 0.3386 0.2513 0.2530 0.4246 0.3044 0.2902 0.6049 0.6436 0.4120 0.4733 0.9609 1.1436 1.1205 1.1223 1.6061 1.5707 1.0240 1.0027 0.7014 1.5488 1.6017 3.4597 1.0961 0.5409 0.5374 0.5463 0.5467 0.7432 0.7197 0.7177 0.8212 0.8209 0.7804 0.8360 2.6374 2.2655 1.0809 1.1723 1.2698 1.6224 1.1905 1.1076 0.9426 0.9389 0.9548 0.9544 0.9630 2.5150 2.5191 1.0927 1.1250 1.2554 1.2567 5.9831 6.1483 3.7251 3.6734 1.4071 1.4072 1.3072 1.3521 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