Gaussian 09 GINC-KIMIK2080 CBGUSER 000290029 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.24839999999983 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,6,7,10,11,8,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1,20.1/rA:35SO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s1;s4s6;s5s7;s8;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26446.inp" -scrdir="/scratch/" chk=000290029.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000290029 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 32 16 16 14 14 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 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 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 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 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 1 1 1 1 4 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 6 7 5 8 9 8 22 23 9 24 25 10 11 12 14 13 15 16 26 17 27 18 28 19 29 20 30 21 31 20 32 21 33 34 35 1.4473 1.4473 1.7728 1.7728 1.3564 1.3076 1.3076 1.4996 1.116 1.1164 1.4996 1.116 1.1164 1.4832 1.4832 1.405 1.4023 1.4023 1.405 1.3959 1.0956 1.3982 1.091 1.3982 1.091 1.3959 1.0956 1.4 1.0896 1.3979 1.0892 1.3979 1.0892 1.4 1.0896 1.0892 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 5 4 1 1 1 8 8 22 1 1 1 9 9 24 4 4 6 5 5 7 8 8 12 9 9 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 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 18 18 18 19 19 19 20 20 20 21 21 21 3 6 7 6 7 7 8 9 8 22 23 22 23 23 9 24 25 24 25 25 6 10 10 7 11 11 12 14 14 13 15 15 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 20 32 32 21 33 33 18 34 34 19 35 35 120.0937 107.4726 107.5348 107.5381 107.4743 105.9117 122.641 122.6396 112.6511 110.1379 111.2557 110.5136 110.0219 101.7398 112.6617 110.1299 111.25 110.5117 110.0201 101.7457 123.781 118.7832 117.4339 123.7844 118.776 117.4377 119.3332 120.3222 120.3421 120.3227 119.3346 120.3403 119.5509 120.4422 120.0033 119.6362 119.9955 120.3658 119.6357 119.9968 120.3649 119.5529 120.4422 120.0014 120.2372 119.7448 120.0178 120.1553 119.7701 120.0739 120.1547 119.7687 120.0759 120.2362 119.7442 120.0195 120.0751 119.9182 120.0063 120.0748 120.0046 119.9202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D90 D91 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 8 5 5 4 4 1 1 22 22 23 23 1 1 24 24 25 25 4 4 6 6 5 5 7 7 8 8 14 14 8 8 12 12 9 9 15 15 9 9 13 13 10 10 26 26 11 11 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 8 8 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 6 10 7 11 4 10 4 10 4 10 5 11 5 11 5 11 12 14 12 14 13 15 13 15 16 26 16 26 18 28 18 28 17 27 17 27 19 29 19 29 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 18 34 18 34 19 35 19 35 16 34 16 34 17 35 17 35 76.7746 -47.1064 -159.1417 -152.6255 83.4936 -28.5417 -37.945 -161.8259 86.1388 -152.5927 83.5271 -28.5076 76.8084 -47.0718 -159.1065 -37.9157 -161.7959 86.1693 -59.0311 2.1996 -177.2732 2.2091 -177.2724 68.0391 -112.4815 -168.288 11.1913 -56.7228 122.7565 68.0163 -112.4957 -168.3149 11.1731 -56.7445 122.7434 -128.1971 51.2323 52.2967 -128.2739 51.2215 -128.2146 -128.293 52.271 179.9843 0.6743 0.555 -178.755 179.8067 -0.7745 -0.7696 178.6491 179.8063 -0.774 -0.7633 178.6564 179.9879 0.6724 0.5519 -178.7636 0.0194 -179.8177 179.3325 -0.5046 0.4057 -179.8902 -179.0119 0.6923 0.4105 -179.8855 -179.0061 0.6979 0.0178 -179.823 179.3363 -0.5045 -0.3764 179.8629 179.4603 -0.3005 0.1599 179.9238 -179.5433 0.2206 0.1598 179.9203 -179.5432 0.2173 -0.3733 179.8626 179.4671 -0.297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 210 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10813 LenP2D= 34363. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.25D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00749 0.00910 0.00982 0.01133 0.01666 0.01719 0.01841 0.01966 0.02027 0.02050 0.02077 0.02084 0.02092 0.02100 0.02101 0.02104 0.02110 0.02111 0.02114 0.02115 0.02120 0.02122 0.02129 0.02204 0.02222 0.02882 0.03278 0.05077 0.06113 0.06166 0.07199 0.08104 0.08504 0.08655 0.08718 0.10209 0.10420 0.11112 0.13424 0.15875 0.15984 0.15999 0.16000 0.16000 0.16001 0.16001 0.16010 0.16017 0.16024 0.19031 0.20675 0.22000 0.22001 0.22017 0.22084 0.22776 0.23487 0.23613 0.24183 0.24994 0.25043 0.26276 0.27172 0.27590 0.31412 0.31802 0.31886 0.31930 0.31975 0.32311 0.34177 0.34201 0.34304 0.34533 0.34702 0.34729 0.34854 0.34873 0.34904 0.34905 0.34906 0.35373 0.41410 0.41543 0.41690 0.41705 0.42214 0.44928 0.45205 0.45438 0.45569 0.45738 0.45874 0.46166 0.48816 0.53844 0.62120 0.62340 0.97146 RFO step: Lambda=-5.75708834D-07. 1 2 3 0.00172068 0.00000166 0.00000000 0.00000094 0.00000031 0.00000031 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 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 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 D90 D91 3.08419 3.08373 3.85400 3.85599 2.55700 2.53673 2.53675 2.80938 2.07424 2.08073 2.80920 2.07415 2.08071 2.80088 2.80100 2.68848 2.68861 2.68872 2.68866 2.66637 2.07108 2.66158 2.06796 2.66176 2.06797 2.66651 2.07121 2.67186 2.06965 2.67657 2.07009 2.67668 2.07009 2.67187 2.06965 2.07028 2.07026 2.09162 1.91106 1.91353 1.91503 1.91354 1.67300 2.13460 2.13489 1.91113 1.80157 1.73513 2.02251 1.99774 1.96049 1.91272 1.80188 1.73340 2.02246 1.99748 1.96056 2.11305 2.06024 2.10958 2.11305 2.05949 2.11030 2.10276 2.09700 2.08315 2.09582 2.10442 2.08265 2.09575 2.10251 2.08339 2.09902 2.07283 2.11132 2.09853 2.07302 2.11161 2.09577 2.10349 2.08246 2.10028 2.08728 2.09557 2.09840 2.09026 2.09451 2.09841 2.09035 2.09441 2.10057 2.08710 2.09547 2.09016 2.09634 2.09669 2.08989 2.09685 2.09644 1.23961 -0.92422 -2.94455 -2.71448 1.40487 -0.61546 -0.73690 -2.90073 1.36212 -2.70610 1.41230 -0.60760 1.24719 -0.91759 -2.93750 -0.73163 -2.89641 1.36687 -1.08963 -0.04607 3.12250 -0.04723 3.12244 1.36693 -1.80240 -2.88818 0.22568 -0.56331 2.55055 1.36457 -1.80591 -2.88904 0.22366 -0.56439 2.54831 -2.67783 0.43847 0.49068 -2.67621 0.42914 -2.68612 -2.68443 0.48351 3.12223 0.04054 0.00574 -3.07596 -3.12758 0.02038 -0.01099 3.13696 -3.12601 0.02155 -0.01043 3.13713 3.12091 0.03802 0.00546 -3.07744 0.00581 -3.12522 3.08816 -0.04287 0.00449 -3.13084 3.13998 0.00464 0.00472 -3.13081 3.13981 0.00427 0.00547 -3.12555 3.08907 -0.04195 -0.01213 3.13246 3.11885 -0.01975 0.00647 -3.13770 -3.14139 -0.00238 0.00686 -3.13773 -3.14081 -0.00221 -0.01146 3.13271 3.11950 -0.01951 0.00003 0.00001 0.00011 0.00012 0.00032 -0.00011 -0.00008 -0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00010 0.00007 -0.00005 0.00000 0.00002 -0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00003 0.00002 -0.00006 0.00002 -0.00006 -0.00006 -0.00005 0.00000 0.00003 0.00005 -0.00002 -0.00002 -0.00007 0.00000 0.00005 0.00006 -0.00002 -0.00002 0.00005 -0.00002 -0.00003 0.00006 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00006 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00006 0.00002 0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00006 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00032 0.00032 0.00025 0.00030 0.00080 -0.00032 -0.00029 0.00010 -0.00007 -0.00001 0.00008 -0.00008 0.00000 0.00021 0.00024 -0.00005 -0.00009 -0.00008 -0.00004 -0.00006 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00007 -0.00002 -0.00003 -0.00001 -0.00009 -0.00003 -0.00008 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 0.00038 -0.00047 0.00000 -0.00004 -0.00044 0.00060 -0.00044 -0.00046 -0.00060 0.00000 0.00017 0.00025 -0.00023 0.00036 -0.00067 -0.00001 0.00024 0.00020 -0.00018 0.00035 0.00020 -0.00013 -0.00008 0.00024 -0.00013 -0.00010 0.00007 -0.00011 0.00004 -0.00014 0.00015 -0.00001 -0.00003 -0.00007 0.00007 0.00002 0.00004 -0.00006 -0.00002 0.00008 -0.00007 0.00000 0.00000 -0.00002 0.00000 0.00005 -0.00005 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00007 -0.00008 0.00002 -0.00007 0.00005 0.00001 0.00006 -0.00006 0.00037 0.00039 -0.00006 0.00046 0.00049 0.00004 0.00023 0.00026 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0.00000 0.00005 -0.00007 0.00002 0.00003 -0.00006 -0.00003 -0.00002 0.00005 -0.00003 0.00000 0.00002 0.00004 0.00003 -0.00007 0.00000 -0.00004 0.00005 -0.00004 0.00008 -0.00004 0.00046 0.00026 0.00007 0.00085 0.00065 0.00046 0.00034 0.00014 -0.00005 0.00049 0.00031 0.00014 0.00002 -0.00016 -0.00033 -0.00008 -0.00026 -0.00043 -0.00143 0.00003 0.00074 0.00061 -0.00001 0.00006 -0.00066 -0.00026 -0.00099 0.00058 -0.00015 -0.00014 0.00050 -0.00056 0.00009 0.00036 0.00100 -0.00114 -0.00064 -0.00044 0.00006 -0.00094 -0.00151 -0.00158 -0.00215 0.00041 0.00088 -0.00008 0.00039 -0.00018 -0.00035 0.00031 0.00014 -0.00024 -0.00033 0.00032 0.00023 0.00053 0.00077 -0.00004 0.00021 -0.00011 -0.00018 -0.00058 -0.00065 -0.00037 -0.00036 -0.00028 -0.00027 -0.00034 -0.00035 -0.00017 -0.00018 -0.00020 -0.00027 -0.00043 -0.00051 0.00008 -0.00010 0.00015 -0.00004 0.00014 0.00034 0.00012 0.00033 0.00015 0.00033 0.00016 0.00034 0.00015 -0.00006 0.00022 0.00002 3.08434 3.08385 3.85564 3.85777 2.55786 2.53641 2.53651 2.80922 2.07417 2.08076 2.80902 2.07408 2.08073 2.80124 2.80129 2.68835 2.68854 2.68870 2.68849 2.66636 2.07107 2.66157 2.06792 2.66178 2.06794 2.66650 2.07120 2.67184 2.06962 2.67651 2.07007 2.67660 2.07007 2.67185 2.06962 2.07027 2.07024 2.09219 1.91044 1.91374 1.91521 1.91298 1.67313 2.13408 2.13439 1.91047 1.80143 1.73508 2.02304 1.99765 1.96072 1.91197 1.80169 1.73339 2.02304 1.99744 1.96077 2.11344 2.06008 2.10933 2.11348 2.05933 2.11004 2.10270 2.09702 2.08320 2.09585 2.10443 2.08263 2.09571 2.10246 2.08345 2.09907 2.07288 2.11122 2.09854 2.07312 2.11151 2.09577 2.10354 2.08239 2.10031 2.08732 2.09551 2.09837 2.09024 2.09455 2.09838 2.09035 2.09444 2.10060 2.08713 2.09540 2.09015 2.09629 2.09673 2.08985 2.09693 2.09640 1.24007 -0.92396 -2.94448 -2.71363 1.40552 -0.61500 -0.73657 -2.90060 1.36207 -2.70560 1.41261 -0.60746 1.24721 -0.91776 -2.93783 -0.73170 -2.89667 1.36644 -1.09106 -0.04603 3.12325 -0.04661 3.12243 1.36700 -1.80306 -2.88844 0.22469 -0.56273 2.55040 1.36443 -1.80541 -2.88959 0.22375 -0.56403 2.54931 -2.67897 0.43783 0.49024 -2.67615 0.42820 -2.68763 -2.68600 0.48136 3.12264 0.04142 0.00565 -3.07557 -3.12776 0.02003 -0.01068 3.13710 -3.12626 0.02122 -0.01011 3.13736 3.12144 0.03879 0.00542 -3.07723 0.00570 -3.12540 3.08757 -0.04352 0.00412 -3.13120 3.13970 0.00438 0.00438 -3.13117 3.13965 0.00410 0.00527 -3.12582 3.08863 -0.04245 -0.01206 3.13235 3.11899 -0.01979 0.00661 -3.13736 -3.14127 -0.00205 0.00701 -3.13740 -3.14065 -0.00187 -0.01131 3.13265 3.11972 -0.01950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000319 0.000036 0.008356 0.001721 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.347787e-07 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 1 1 1 1 4 4 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 2 3 6 7 5 8 9 8 22 23 9 24 25 10 11 12 14 13 15 16 26 17 27 18 28 19 29 20 30 21 31 20 32 21 33 34 35 1.6321 1.6318 2.0394 2.0405 1.3531 1.3424 1.3424 1.4867 1.0976 1.1011 1.4866 1.0976 1.1011 1.4822 1.4822 1.4227 1.4228 1.4228 1.4228 1.411 1.096 1.4084 1.0943 1.4085 1.0943 1.4111 1.096 1.4139 1.0952 1.4164 1.0954 1.4164 1.0954 1.4139 1.0952 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 2 2 2 3 3 6 5 4 1 1 1 8 8 22 1 1 1 9 9 24 4 4 6 5 5 7 8 8 12 9 9 13 10 10 16 11 11 17 10 10 18 11 11 19 12 12 20 13 13 21 14 14 20 15 15 21 16 16 18 17 17 19 1 1 1 1 1 1 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 18 18 18 19 19 19 20 20 20 21 21 21 3 6 7 6 7 7 8 9 8 22 23 22 23 23 9 24 25 24 25 25 6 10 10 7 11 11 12 14 14 13 15 15 16 26 26 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 20 32 32 21 33 33 18 34 34 19 35 35 119.8411 109.4957 109.6372 109.7234 109.6376 95.8556 122.3035 122.3205 109.4997 103.2226 99.4156 115.8811 114.4618 112.328 109.5908 103.2402 99.3167 115.8784 114.4473 112.3317 121.0689 118.0428 120.87 121.0686 118.0001 120.9114 120.4794 120.1491 119.3559 120.0818 120.5743 119.3269 120.0775 120.4649 119.3696 120.2652 118.7644 120.9695 120.2372 118.7755 120.9863 120.0786 120.5209 119.3161 120.3374 119.5925 120.0674 120.2293 119.7633 120.0064 120.2299 119.7681 120.0011 120.3536 119.582 120.0617 119.7572 120.1113 120.1313 119.742 120.1406 120.1172 -DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 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 D90 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 8 5 5 4 4 1 1 22 22 23 23 1 1 24 24 25 25 4 4 6 6 5 5 7 7 8 8 14 14 8 8 12 12 9 9 15 15 9 9 13 13 10 10 26 26 11 11 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 14 14 32 32 15 15 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 8 8 9 9 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 8 22 23 8 22 23 8 22 23 9 24 25 9 24 25 9 24 25 9 6 10 7 11 4 10 4 10 4 10 5 11 5 11 5 11 12 14 12 14 13 15 13 15 16 26 16 26 18 28 18 28 17 27 17 27 19 29 19 29 20 30 20 30 21 31 21 31 20 32 20 32 21 33 21 33 18 34 18 34 19 35 19 35 16 34 16 34 17 35 17 71.0246 -52.9537 -168.7102 -155.5284 80.4933 -35.2631 -42.2215 -166.1998 78.0437 -155.0478 80.919 -34.813 71.4588 -52.5743 -168.3063 -41.9191 -165.9523 78.3157 -62.431 -2.6393 178.9062 -2.7059 178.9027 78.3195 -103.2697 -165.4805 12.9303 -32.2753 146.1355 78.1843 -103.4712 -165.5296 12.815 -32.3373 146.0072 -153.4284 25.1223 28.1139 -153.3354 24.5878 -153.9031 -153.8062 27.7029 178.8909 2.3228 0.3287 -176.2394 -179.1969 1.1677 -0.6299 179.7347 -179.1074 1.2348 -0.5976 179.7445 178.815 2.1781 0.3128 -176.3241 0.3327 -179.0622 176.9384 -2.4565 0.2574 -179.3841 179.9076 0.2661 0.2707 -179.3823 179.8979 0.2449 0.3133 -179.0806 176.9906 -2.4033 -0.6952 179.4766 178.6968 -1.1314 0.3709 -179.7771 -179.9885 -0.1365 0.3929 -179.779 -179.9549 -0.1267 -0.6569 179.4911 178.7341 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.24839999999983 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4.903406 2.711795 6.196326 2.172649 7.398850 1.094316 6.485172 3.441144 8.625949 2.183458 7.857912 3.921141 8.832922 3.447028 6.223584 4.564918 4.561617 4.627278 7.511430 0.000000 5.534299 5.843273 6.915221 2.567768 3.797010 4.121020 5.183386 2.713281 4.912000 2.172724 6.203606 3.441350 6.488068 1.094321 7.408548 3.921586 7.859668 2.183725 8.633757 3.447277 8.837410 4.557497 4.626297 6.235507 4.578691 4.351173 5.800920 0.000000 3.293167 4.602191 2.675864 4.976107 4.013826 4.512658 2.731998 5.195635 2.753748 6.549772 2.193059 7.043333 3.454029 7.595280 1.096038 8.413989 3.924617 8.879242 2.169530 9.247107 3.437725 5.300382 4.091372 2.265790 3.810324 6.522759 4.351726 7.525330 0.000000 5.717103 4.781758 7.038076 5.797427 6.996771 5.073645 6.712347 4.691339 7.406499 3.445077 8.836000 2.171775 9.778461 3.922477 9.440768 1.095211 11.122919 3.441865 10.829264 2.179500 11.605752 4.536943 6.124996 7.482508 6.046739 2.489674 9.548916 5.016653 8.948479 0.000000 7.266924 8.755555 7.091412 6.233418 4.926136 7.191453 5.960267 7.227343 4.686824 8.601762 3.446285 9.729027 2.171530 8.973007 3.925101 11.016495 1.095443 10.355753 3.441176 11.304590 2.181282 8.180427 6.390081 6.040646 6.687834 9.707517 2.515397 8.291242 5.020017 11.892145 0.000000 7.264214 7.077057 8.753198 4.931390 6.238960 5.958250 7.200039 4.687639 7.234398 3.446095 8.608211 3.925074 8.976330 2.171666 9.737640 3.441315 10.358187 1.095443 11.023766 2.181278 11.309231 6.035250 6.686365 8.190622 6.401830 5.019883 8.292511 2.515847 9.719785 4.348186 10.789889 0.000000 5.731058 7.056333 4.807460 6.999345 5.799122 6.719425 5.075418 7.411464 4.692550 8.840775 3.445160 9.442325 3.922039 9.785515 2.171725 10.831057 3.441644 11.129662 1.095210 11.609936 2.179442 7.490908 6.052456 4.536642 6.125281 8.946270 5.016212 9.558011 2.488699 11.395471 4.348098 11.900572 0.000000 7.337597 6.670248 8.803611 6.155404 7.501060 6.315868 7.812177 5.415766 8.233376 3.933695 9.695047 3.442545 10.365431 3.441457 10.584900 2.180249 11.763475 2.182762 11.958069 1.095546 12.502428 6.026049 7.264245 8.703673 6.991917 4.339910 9.881144 4.354192 10.309514 2.512292 12.364567 2.514126 12.687797 0.000000 7.346424 8.815199 6.690822 7.499638 6.153728 7.810989 6.318579 8.232240 5.416281 9.694134 3.934174 10.581352 3.441371 10.367146 3.442787 11.955316 2.182799 11.765490 2.180308 12.502123 1.095535 8.702072 6.988192 6.030221 7.265867 10.302304 4.353975 9.884846 4.339614 12.683624 2.514302 12.368604 2.512293 13.589944 0.000000 0.6462140 0.1541536 0.1297296 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 64028 LenC2= 10766 LenP2D= 34004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.57D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1274.04492938329 -1273.97500472390 0.069924659391 -1274.42408048887 -0.449075764973 -1274.48278046878 -0.058699979906 -1274.57801878680 -0.095238318022 -1274.60148366966 -0.023464882856 -1274.60428064418 -0.002796974527 -1274.60479201911 -0.000511374929 -1274.60481434960 -0.000022330489 -1274.60485618490 -0.000041835298 -1274.60486305546 -0.000006870562 -1274.60486257573 0.000000479736 -1274.60486314586 -0.000000570137 -1274.60486322189 -0.000000076025 -1274.60486322416 -0.000000002269 -1274.60486322432 -0.000000000161 -1274.60486322436 -0.000000000041 -1274.60486322441 -0.000000000045 -1274.60486322 18 1.271381094179e+03 -6.483747157889e+03 2.189048278530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. 7.99591278e-05 -6.44454863e-01 4.44035739e-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 33 34 35 16 8 8 7 7 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 0.000194178 -0.086637176 0.059615585 0.125565982 0.142893322 0.034539835 -0.125871359 0.018567182 -0.145819289 0.001922214 -0.005450413 0.017224938 -0.001965673 -0.017993726 -0.001016437 0.032749594 -0.065460245 -0.023573413 -0.032805175 -0.001234600 0.069614579 0.018083909 0.004344075 -0.004465661 -0.018056374 0.005551801 -0.002289927 -0.013517788 -0.001230109 0.000828893 0.013451210 -0.001187219 0.000784396 -0.003114827 0.010060845 -0.006520697 0.002695263 -0.006909437 0.006702144 -0.002630239 -0.008724794 0.004069352 0.003041324 0.009716801 -0.007163529 0.005433078 0.008931643 -0.000615127 -0.003462114 -0.006054856 0.007927835 0.003498567 -0.009521777 0.002839262 -0.005454734 0.003755727 -0.008140211 0.011363002 0.001073269 0.001609224 -0.011334850 -0.001143282 -0.001519658 -0.006793699 0.009938948 0.008965101 -0.007739003 0.008548436 0.008291084 0.006821895 -0.004834023 -0.012440308 0.007757747 -0.004708958 -0.010974689 -0.001013868 0.000455070 -0.000656797 0.002323207 -0.000349230 0.001629389 -0.002325206 -0.001648091 -0.000242691 0.001194381 0.000702855 -0.000187830 0.001939323 0.003429582 0.000005237 -0.002202244 -0.002000451 0.003097330 0.002201164 -0.003607253 0.000762811 -0.001942556 0.001208467 -0.003204060 0.004431592 -0.000022226 0.000472782 -0.004437920 -0.000460157 -0.000149456 0.145819289 0.031118680 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1274.70455392585 -1274.70457924853 -0.000025322680 -1274.70456838658 0.000010861950 -1274.70457996233 -0.000011575757 -1274.70458035706 -0.000000394723 -1274.70458046283 -0.000000105778 -1274.70458046643 -0.000000003598 -1274.70458046864 -0.000000002205 -1274.70458046871 -0.000000000073 -1274.70458046873 -0.000000000017 -1274.70458046874 -0.000000000009 -1274.70458047 11 1.269329343408e+03 -6.387671841536e+03 2.142769604279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. (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 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 -88.286702 -18.777152 -18.777035 -14.066813 -14.066736 -9.988782 -9.988716 -9.969166 -9.969151 -9.938383 -9.938168 -9.921911 -9.921536 -9.921436 -9.921273 -9.919972 -9.919848 -9.919808 -9.919604 -9.919219 -9.919167 -7.879436 -5.899697 -5.897322 -5.896062 -0.975688 -0.967536 -0.886333 -0.828171 -0.796362 -0.780979 -0.755310 -0.705138 -0.699383 -0.688927 -0.688671 -0.682973 -0.635038 -0.590035 -0.574662 -0.560261 -0.557172 -0.545759 -0.506961 -0.494931 -0.484586 -0.468726 -0.456424 -0.452424 -0.430827 -0.425048 -0.417931 -0.413278 -0.410021 -0.408080 -0.399693 -0.390340 -0.387008 -0.381748 -0.380788 -0.377773 -0.352161 -0.338096 -0.332267 -0.324516 -0.317967 -0.314230 -0.313413 -0.278706 -0.272078 -0.256613 -0.253456 -0.247592 -0.241931 -0.240542 -0.239667 -0.219278 -0.217647 -0.125268 -0.124894 -0.069747 -0.055525 -0.051433 -0.050652 -0.036604 -0.015994 -0.000465 0.008962 0.079558 0.080509 0.081575 0.088348 0.095399 0.095483 0.110948 0.119512 0.125971 0.126484 0.133203 0.135481 0.138344 0.140603 0.145097 0.151512 0.162606 0.164550 0.168106 0.198759 0.203544 0.208064 0.210091 0.219370 0.228899 0.230201 0.241952 0.250880 0.251737 0.265129 0.267341 0.268375 0.274108 0.277032 0.297846 0.303815 0.313473 0.318466 0.323878 0.325749 0.326673 0.335263 0.345027 0.345795 0.355100 0.359628 0.361632 0.363238 0.375551 0.382726 0.386042 0.388691 0.389934 0.395670 0.398198 0.398381 0.408997 0.410316 0.416908 0.417396 0.421711 0.429381 0.443034 0.462379 0.465977 0.473333 0.481552 0.495043 0.501051 0.511193 0.522437 0.541172 0.544304 0.570488 0.575140 0.578206 0.588443 0.590058 0.609677 0.616735 0.618126 0.625927 0.643417 0.643588 0.646510 0.666290 0.673792 0.690910 0.697574 0.700688 0.722000 0.728776 0.731249 0.769483 0.782148 0.788691 0.817203 0.841599 0.873021 0.887299 0.889230 0.907767 0.912008 0.932482 0.938300 0.952637 0.965321 0.966161 0.979925 0.980697 1.028448 1.038843 1.040872 1.105704 1.112182 1.122372 1.129887 1.163634 1.172902 1.190415 1.194699 1.242157 1.249851 1.277148 1.286259 1.308200 1.340943 1.364804 1.426831 1.480333 1.483148 1.540795 1.555658 5.099083 5.103307 5.113988 7.304808 22.278807 22.310473 22.487066 22.489376 22.540964 22.543114 22.556594 22.584983 22.600271 22.615851 22.669192 22.669324 22.675535 22.685076 22.763386 22.764393 31.441267 31.546869 41.420637 41.423549 191.527724 121.097741 29.119080 29.119078 22.046344 22.044548 15.955100 15.955096 15.953802 15.953920 15.954049 15.954042 15.954347 15.954331 15.956053 15.956042 15.955505 15.955516 15.955729 15.955693 15.954671 15.954717 18.404597 17.466467 17.472649 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2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 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1.15486 0.59787 1.79595 1.79677 1.79685 0.20888 0.20984 0.20981 0.69041 0.68912 0.69097 0.35356 0.45141 0.45540 1.13288 0.85889 0.98047 1.01735 1.00471 1.04318 1.20567 0.38902 0.40222 0.50110 1.13288 0.85889 0.98056 1.01734 1.00716 1.21735 1.02885 0.39046 0.50199 0.39963 1.15980 0.83020 0.89043 0.78312 0.89561 0.92865 1.06501 -0.00087 0.25145 0.26492 1.15980 0.83020 0.89037 0.78308 0.89564 1.11245 0.88134 -0.00067 0.26070 0.25609 1.17439 0.81395 0.72450 0.82186 0.93335 0.76885 0.92296 0.31822 0.14337 0.17347 1.17439 0.81395 0.72447 0.82191 0.93311 0.91399 0.77789 0.31684 0.15358 0.16311 1.17441 0.81395 0.76655 0.36257 0.91688 0.77778 0.86364 -0.06780 0.20344 0.05004 1.17441 0.81395 0.76659 0.36222 0.91671 0.85286 0.78878 -0.06755 0.01876 0.23403 1.17435 0.81388 0.75345 0.46063 0.88201 0.87051 0.85327 -0.10784 -0.08145 0.04148 1.17435 0.81388 0.75347 0.46080 0.88204 0.90209 0.82152 -0.10797 -0.12798 0.08868 1.17438 0.81399 0.75244 0.58075 0.91804 0.86164 0.83186 0.04879 0.16072 0.22715 1.17439 0.81401 0.75425 0.55829 0.92751 0.88309 0.79780 0.08200 0.15814 0.21913 1.17439 0.81401 0.75425 0.55820 0.92728 0.86270 0.81832 0.08211 0.19894 0.17904 1.17438 0.81399 0.75239 0.58042 0.91777 0.89592 0.79769 0.04884 0.19568 0.19257 1.17441 0.81412 0.75589 0.52679 0.91651 0.86243 0.82649 0.04609 0.16310 0.15498 1.17442 0.81414 0.75562 0.52668 0.91446 0.89708 0.79325 0.00483 0.14895 0.19499 1.17442 0.81414 0.75561 0.52661 0.91453 0.85688 0.83335 0.00551 0.14540 0.19801 1.17441 0.81412 0.75590 0.52667 0.91647 0.88986 0.79905 0.04665 0.10222 0.21502 1.17444 0.81415 0.75805 0.53044 0.93767 0.84078 0.81758 0.14818 0.07620 0.13091 1.17444 0.81415 0.75806 0.53044 0.93761 0.87531 0.78310 0.14813 0.03564 0.17161 0.50529 0.18116 0.50044 0.16843 0.50534 0.18208 0.50040 0.16852 0.51282 0.22245 0.51220 0.21869 0.51224 0.21910 0.51298 0.22360 0.51510 0.25001 0.51534 0.25203 0.51534 0.25207 0.51510 0.25004 0.51523 0.25063 0.51522 0.25057 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 S O O N N 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 0.946097 -0.535500 -0.535107 -0.068336 -0.068998 -0.794921 -0.793226 0.138539 0.139246 0.339710 0.339143 -0.369753 -0.368600 -0.369258 -0.369657 -0.240815 -0.224414 -0.224455 -0.240377 -0.228404 -0.228505 0.313555 0.331137 0.312582 0.331076 0.264725 0.269112 0.268663 0.263413 0.234889 0.232636 0.232589 0.234861 0.234140 0.234211 0.00000 -9.59456133e-03 -9.46907186e-01 6.50159519e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0244 -2.4068 1.6525 2.9196 -102.2652 -139.5173 -135.9607 -1.7011 -2.4152 5.0365 23.6492 -13.6029 -10.0463 -1.7011 -2.4152 5.0365 -1.4198 -91.3979 51.4579 -24.3507 -32.1968 23.7122 23.3755 -37.8822 46.4888 -8.9941 -7206.5852 -1507.1711 -912.3111 79.9746 121.7779 -73.6897 395.7675 -85.9609 396.2126 -1608.2090 -1643.6850 -405.0247 -42.8871 -23.3951 -6.1406 0 -1274.7045805 4.877E-9 8.298E-5 17.5826088,-10.1134213,-7.4691875,-1.2647273,-1.7956724,3.7444904 C01 [X(C16H14N2O2S1)] -0.0095946 -0.9469072 0.6501595 @ -0.000018233 0.000165939 -0.000145583 0.000073563 -0.000031462 0.000009717 -0.000053353 -0.000029000 0.000042137 0.000425260 0.000058463 -0.000010440 -0.000402309 -0.000009464 -0.000062484 0.000202513 -0.000061663 -0.000010675 -0.000213543 -0.000016185 0.000057751 -0.000298143 -0.000013078 0.000054637 0.000251932 -0.000029819 0.000063854 0.000112351 0.000041988 0.000026738 -0.000071320 0.000033368 -0.000094936 -0.000040130 -0.000061366 -0.000020136 -0.000031516 -0.000010802 -0.000004194 -0.000004724 0.000002804 -0.000010463 0.000061533 -0.000031621 0.000072973 0.000010205 0.000000471 0.000013877 0.000015211 0.000000919 0.000009669 0.000004340 -0.000005741 0.000001427 -0.000012031 -0.000004665 -0.000006248 -0.000001954 0.000004147 0.000010746 -0.000011503 0.000001519 -0.000016447 -0.000043417 -0.000006253 -0.000013790 -0.000001229 -0.000024142 -0.000007229 0.000051380 0.000018127 0.000008931 -0.000001563 -0.000004028 0.000025580 0.000002194 0.000009668 0.000017457 -0.000011012 0.000007354 0.000002604 0.000010530 -0.000001560 -0.000001033 -0.000007444 -0.000003152 -0.000016646 0.000002437 -0.000012603 -0.000003075 0.000004670 -0.000003491 -0.000010957 -0.000003970 0.000006501 0.000009824 -0.000001286 0.000003625 0.000010576 0.000001097 -0.000005418 -0.000006544 -0.000000531 0.000010623 0.000002379 284.24839999999983 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,6,7,10,11,8,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1,20.1/rA:35SO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s1;s4s6;s5s7;s8;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000290029 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.24839999999983 0 1 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,6,7,10,11,8,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1,20.1/rA:35SO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s1;s4s6;s5s7;s8;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27159.inp" -scrdir="/scratch/" chk=000290029-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 000290029 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 32 16 16 14 14 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 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 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 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 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| 0.000366 0.000088 0.029233 0.011276 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.515402e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1700.8683443443 246 572 246 78 78 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 35 35 35 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 0 284.24839999999983 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,6,7,10,11,8,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1,20.1/rA:35SO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s1;s4s6;s5s7;s8;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632082 0.000000 1.631840 2.824373 0.000000 3.507650 4.345766 4.722423 0.000000 3.508860 4.717598 4.355134 1.353108 0.000000 2.039448 3.007450 3.011402 2.464129 2.836214 0.000000 2.040502 3.010931 3.010752 2.836545 2.464054 3.028551 0.000000 2.897181 3.523852 4.215215 1.342379 2.360983 1.486660 3.065920 0.000000 2.899604 4.214294 3.533620 2.361187 1.342391 3.065148 1.486568 3.026033 0.000000 3.874253 3.922679 5.317403 2.422716 3.693404 2.582274 4.213336 1.482163 4.405736 0.000000 3.879365 5.321171 3.937788 3.693197 2.422240 4.212577 2.582775 4.405493 1.482224 5.833444 0.000000 3.953290 3.495628 5.367512 3.679937 4.843301 3.028578 4.790158 2.521895 5.306473 1.422681 6.730668 0.000000 5.192802 6.641537 5.260387 4.212059 2.872417 5.161126 3.836208 5.161499 2.517043 6.554684 1.422809 7.627974 0.000000 5.190573 5.247500 6.640769 2.876544 4.215806 3.834926 5.167591 2.517794 5.166418 1.422754 6.558746 2.456183 7.046942 0.000000 3.964761 5.379801 3.518443 4.845915 3.681967 4.795821 3.029724 5.310765 2.523225 6.734638 1.422778 7.424590 2.455951 7.635017 0.000000 5.293737 4.596446 6.704452 4.843725 6.097492 4.422650 6.074989 3.813770 6.629128 2.454990 8.077301 1.410984 8.929449 2.827378 8.802561 0.000000 6.273088 7.761512 6.049535 5.609212 4.263318 6.370903 5.007781 6.513109 3.809737 7.930445 2.455220 8.972922 1.408448 8.438548 2.829666 10.296101 0.000000 6.268749 6.033721 7.757147 4.267047 5.612860 5.005735 6.376637 3.810079 6.517655 2.454909 7.934411 2.829639 8.439158 1.408541 8.979535 2.448130 9.834221 0.000000 5.305292 6.718595 4.619912 6.098847 4.844446 6.079039 4.424569 6.632008 3.814747 8.080103 2.455149 8.802032 2.826936 8.934971 1.411054 10.187662 2.447895 10.301453 0.000000 6.317375 5.767504 7.789807 5.085013 6.424951 5.247243 6.771238 4.320220 7.155019 2.838160 8.612359 2.450557 9.293334 2.449337 9.505028 1.413886 10.688185 1.416439 10.873419 0.000000 6.325736 7.800070 5.787613 6.423800 5.083550 6.770216 5.249733 7.154128 4.320746 8.611718 2.838650 9.501506 2.449197 9.295603 2.450822 10.870768 1.416380 10.690700 1.413892 11.415406 0.000000 2.527497 3.092946 3.321413 3.400535 3.910668 1.097641 3.964630 2.199902 4.144031 2.752688 5.238261 2.746206 6.198642 4.066037 5.693520 4.041631 7.360060 5.027171 6.940398 5.021103 7.690647 0.000000 2.471123 3.803392 2.913627 2.706105 2.598184 1.101076 3.206346 2.185906 2.808720 3.470895 3.651678 4.079496 4.486240 4.554752 4.224011 5.451796 5.594574 5.812300 5.385574 6.190941 5.984820 1.826331 0.000000 2.528690 3.324705 3.094364 3.911134 3.400479 3.963954 1.097594 4.144675 2.199751 5.239102 2.753214 5.687206 4.069597 6.205937 2.744823 6.935747 5.031734 7.366824 4.042639 7.692009 5.024847 4.818866 4.072593 0.000000 2.470514 2.908354 3.804008 2.599124 2.706011 3.208307 1.101064 2.811240 2.185642 3.654460 3.470663 4.219651 4.555610 4.495663 4.079353 5.383244 5.813646 5.603295 5.452353 5.988339 6.192350 4.075636 3.674368 1.826323 0.000000 3.276182 2.647291 4.584363 4.008276 4.969525 2.730948 4.499633 2.750699 5.185841 2.192314 6.540820 1.095967 7.583818 3.453694 7.038707 2.169988 8.868637 3.924487 8.409386 3.437816 9.239658 2.272103 3.810591 5.285859 4.078824 0.000000 5.533038 6.911065 5.852270 3.790419 2.560805 5.172737 4.121946 4.903406 2.711794 6.196326 2.172648 7.398849 1.094316 6.485172 3.441144 8.625949 2.183458 7.857911 3.921141 8.832921 3.447028 6.223584 4.564918 4.561617 4.627277 7.511430 0.000000 5.534298 5.843273 6.915220 2.567767 3.797009 4.121020 5.183386 2.713281 4.912000 2.172724 6.203606 3.441350 6.488068 1.094321 7.408548 3.921586 7.859668 2.183725 8.633757 3.447278 8.837409 4.557497 4.626296 6.235507 4.578691 4.351173 5.800920 0.000000 3.293168 4.602191 2.675864 4.976108 4.013826 4.512659 2.731998 5.195636 2.753748 6.549772 2.193059 7.043333 3.454029 7.595280 1.096038 8.413989 3.924616 8.879242 2.169529 9.247107 3.437724 5.300382 4.091372 2.265790 3.810324 6.522759 4.351726 7.525329 0.000000 5.717103 4.781758 7.038076 5.797426 6.996770 5.073644 6.712346 4.691338 7.406500 3.445077 8.835999 2.171776 9.778462 3.922477 9.440768 1.095211 11.122918 3.441865 10.829264 2.179499 11.605752 4.536943 6.124996 7.482507 6.046739 2.489674 9.548916 5.016653 8.948479 0.000000 7.266925 8.755554 7.091412 6.233418 4.926137 7.191453 5.960267 7.227343 4.686823 8.601762 3.446285 9.729027 2.171530 8.973007 3.925101 11.016495 1.095443 10.355753 3.441176 11.304590 2.181282 8.180427 6.390081 6.040647 6.687834 9.707517 2.515397 8.291242 5.020017 11.892145 0.000000 7.264214 7.077057 8.753198 4.931390 6.238960 5.958250 7.200039 4.687639 7.234398 3.446095 8.608211 3.925074 8.976331 2.171666 9.737640 3.441315 10.358188 1.095443 11.023766 2.181278 11.309231 6.035250 6.686365 8.190623 6.401830 5.019883 8.292511 2.515848 9.719785 4.348186 10.789889 0.000000 5.731058 7.056332 4.807460 6.999346 5.799123 6.719426 5.075418 7.411465 4.692550 8.840774 3.445161 9.442325 3.922039 9.785515 2.171725 10.831057 3.441645 11.129662 1.095210 11.609935 2.179442 7.490908 6.052457 4.536642 6.125281 8.946270 5.016213 9.558011 2.488699 11.395471 4.348098 11.900572 0.000000 7.337597 6.670248 8.803611 6.155404 7.501060 6.315868 7.812177 5.415766 8.233377 3.933695 9.695047 3.442545 10.365432 3.441457 10.584900 2.180249 11.763475 2.182763 11.958069 1.095547 12.502428 6.026049 7.264246 8.703673 6.991918 4.339911 9.881144 4.354193 10.309515 2.512292 12.364567 2.514126 12.687798 0.000000 7.346423 8.815199 6.690821 7.499638 6.153728 7.810989 6.318578 8.232240 5.416280 9.694133 3.934174 10.581351 3.441370 10.367146 3.442786 11.955315 2.182798 11.765489 2.180308 12.502122 1.095535 8.702071 6.988192 6.030222 7.265866 10.302303 4.353974 9.884845 4.339614 12.683623 2.514302 12.368604 2.512294 13.589943 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:20,21,16,18,17,19,12,14,13,15,6,7,10,11,8,9,4,5,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.2,18.2,19.1,20.1/rA:35SO1O1N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;s4;s1;s1;s4s6;s5s7;s8;s9;s10;s11;s10;s11;s12;s13;s14;s15;s16s18;s17s19;s6;s6;s7;s7;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6462140 0.1541536 0.1297296 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= 12561 NPrTT= 64028 LenC2= 10766 LenP2D= 34004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 9.57D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 235 235 235 235 235 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1274.09619896723 -1273.49956785071 0.596631116518 -1273.86988276837 -0.370314917658 -1273.48819472038 0.381688047983 -1274.69034846515 -1.202153744762 -1274.63507054316 0.055277921983 -1274.69597010115 -0.060899557987 -1274.70300452888 -0.007034427726 -1274.70433347563 -0.001328946752 -1274.70438168215 -0.000048206524 -1274.70439437137 -0.000012689219 -1274.70450687911 -0.000112507740 -1274.70450812919 -0.000001250083 -1274.70449399583 0.000014133368 -1274.70451138103 -0.000017385204 -1274.70451223860 -0.000000857573 -1274.70451229254 -0.000000053934 -1274.70451229608 -0.000000003542 -1274.70451229677 -0.000000000689 -1274.70451229690 -0.000000000131 -1274.70451229694 -0.000000000040 -1274.70451230 21 1.269329841039e+03 -6.387672816088e+03 2.142770118408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203524 IEndB= 203524 NGot= 402653184 MDV= 402527063 LenX= 402527063 LenY= 402466106 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652584 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= 760000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 1.26D+03 2.34D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.25D+02 6.47D+00. 105 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 2.52D+00 1.66D-01. 105 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 2.95D-03 4.83D-03. 92 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 8.67D-07 1.00D-04. 17 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.31D-10 8.57D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 8.88D-15 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 532 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 411.652 0.057 223.679 10.483 -0.060 112.978 783.864 0.201 627.707 44.155 0.177 229.818 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4125.600S 2018-04-12T20:44:51.000+02:00 -88.28670 -18.77714 -18.77704 -14.06680 -14.06673 -9.98877 -9.98870 -9.96916 -9.96915 -9.93837 -9.93816 -9.92190 -9.92153 -9.92143 -9.92127 -9.91996 -9.91984 -9.91980 -9.91960 -9.91921 -9.91916 -7.87943 -5.89969 -5.89732 -5.89606 -0.97568 -0.96753 -0.88633 -0.82817 -0.79636 -0.78098 -0.75531 -0.70514 -0.69938 -0.68892 -0.68867 -0.68297 -0.63504 -0.59003 -0.57466 -0.56026 -0.55717 -0.54576 -0.50696 -0.49493 -0.48458 -0.46872 -0.45642 -0.45242 -0.43082 -0.42504 -0.41793 -0.41328 -0.41002 -0.40808 -0.39969 -0.39034 -0.38700 -0.38175 -0.38078 -0.37777 -0.35216 -0.33809 -0.33226 -0.32451 -0.31796 -0.31423 -0.31341 -0.27870 -0.27207 -0.25661 -0.25345 -0.24759 -0.24193 -0.24054 -0.23967 -0.21927 -0.21764 -0.12526 -0.12489 -0.06974 -0.05552 -0.05143 -0.05065 -0.03660 -0.01598 -0.00045 0.00896 0.07957 0.08053 0.08159 0.08836 0.09542 0.09550 0.11097 0.11952 0.12598 0.12649 0.13321 0.13549 0.13837 0.14061 0.14511 0.15152 0.16261 0.16455 0.16811 0.19877 0.20356 0.20808 0.21010 0.21938 0.22892 0.23026 0.24197 0.25090 0.25175 0.26514 0.26735 0.26839 0.27414 0.27706 0.29786 0.30384 0.31350 0.31850 0.32389 0.32577 0.32668 0.33527 0.34502 0.34580 0.35516 0.35964 0.36165 0.36324 0.37557 0.38275 0.38606 0.38870 0.38993 0.39571 0.39821 0.39839 0.40903 0.41034 0.41692 0.41740 0.42170 0.42941 0.44304 0.46239 0.46599 0.47334 0.48158 0.49506 0.50105 0.51121 0.52244 0.54119 0.54432 0.57047 0.57516 0.57819 0.58846 0.59005 0.60967 0.61674 0.61812 0.62591 0.64339 0.64355 0.64651 0.66625 0.67379 0.69093 0.69757 0.70068 0.72201 0.72877 0.73126 0.76949 0.78214 0.78869 0.81723 0.84160 0.87301 0.88729 0.88923 0.90778 0.91202 0.93251 0.93832 0.95264 0.96533 0.96618 0.97994 0.98071 1.02848 1.03886 1.04090 1.10573 1.11221 1.12239 1.12991 1.16364 1.17291 1.19043 1.19470 1.24217 1.24986 1.27716 1.28625 1.30821 1.34095 1.36481 1.42686 1.48033 1.48314 1.54079 1.55567 5.09908 5.10330 5.11402 7.30481 22.27881 22.31048 22.48707 22.48938 22.54096 22.54311 22.55659 22.58499 22.60028 22.61585 22.66919 22.66932 22.67554 22.68508 22.76339 22.76440 31.44128 31.54688 41.42064 41.42355 191.52773 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 S O O N N 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 0.946026 -0.535493 -0.535125 -0.068386 -0.069035 -0.794901 -0.793296 0.138613 0.139417 0.339797 0.339154 -0.369820 -0.368580 -0.369238 -0.369653 -0.240861 -0.224419 -0.224431 -0.240350 -0.228371 -0.228492 0.313536 0.331090 0.312568 0.331056 0.264736 0.269098 0.268660 0.263384 0.234910 0.232637 0.232586 0.234859 0.234120 0.234204 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 21 S O O N N C C C C C C C C C C C C C C C C 0.946026 -0.535493 -0.535125 -0.068386 -0.069035 -0.150274 -0.149672 0.138613 0.139417 0.339797 0.339154 -0.105084 -0.099481 -0.100578 -0.106269 -0.005951 0.008218 0.008154 -0.005491 0.005749 0.005712 0.00000 1.06883769e-02 -1.14861286e+00 2.35051531e-03 4.11652408e+02 5.71182778e-02 2.23679359e+02 1.04833344e+01 -5.98557507e-02 1.12977627e+02 -14.4519 -5.8667 -5.6939 -0.0005 0.0018 0.0025 37.3331 43.9965 50.9664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.2707 43.9946 50.8999 51.5729 71.5581 94.5336 136.8484 159.5349 160.7431 175.8360 199.0353 200.4159 253.4506 307.8577 318.9989 345.8013 354.7589 392.8776 402.6069 402.9672 410.5431 419.1539 449.4745 490.5688 510.7153 511.5782 588.8774 613.2551 613.8990 647.5779 655.0690 696.9512 697.1155 697.5228 741.1244 779.4540 779.6795 791.0772 799.2290 852.6245 852.7097 873.9550 875.8573 930.8669 931.3439 939.1175 970.0917 980.6069 980.8802 989.3357 989.7882 1001.5312 1001.6894 1015.6478 1027.7391 1042.5038 1080.0359 1090.1732 1105.0330 1106.7920 1137.6149 1174.8343 1175.5952 1176.0524 1182.3034 1196.9067 1197.4168 1297.0306 1324.2209 1325.2075 1337.5978 1382.2040 1383.1696 1424.9761 1426.3668 1436.6128 1436.6600 1459.0238 1467.9195 1489.2094 1496.4940 1583.6864 1584.3101 1609.5713 1609.8189 3065.1068 3065.6110 3129.3660 3129.4714 3135.8144 3135.9497 3148.6174 3148.6426 3161.4514 3161.5199 3163.7066 3164.5130 3172.2014 3172.3051 5.4281 3.7575 4.9686 5.3131 8.6145 6.0706 9.2704 7.5892 8.0690 5.1981 6.9310 6.5104 7.9389 4.4332 4.4280 2.8505 9.1250 4.1390 2.8450 2.8642 5.2427 5.0079 6.6111 4.7656 4.2927 3.9572 4.1009 6.3822 6.3920 4.8820 5.8660 1.9903 1.7230 4.2937 4.3750 1.9403 2.0262 2.8281 8.0732 1.2642 1.2622 2.5063 3.1736 1.4258 1.4389 5.0722 2.3700 1.6297 1.5988 3.5889 3.8048 1.3330 1.3324 3.2950 2.0704 1.7748 1.8435 1.6081 1.4977 1.6779 2.5864 1.1367 1.0572 1.1205 1.1595 1.1231 1.1273 3.5651 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