Gaussian 09 GINC-KIMIK2028 CBGUSER 000232589 EM64L-G09RevD.01 20-Dec-2017 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 320.2804999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,15,16,13,14,10,11,8,9,19,18,17,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:40SO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s4;s8s12;s9s12;s10;s11;s5s15s16;;s4s18;s18;s18;s20;s21;s22s23;s8;s9;s10;s11;s13;s14;s15;s16;s19;s5;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1012.inp" -scrdir="/scratch/" chk=000232589.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 000232589 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 32 16 16 14 14 12 12 12 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 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 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 0 0 0 2 2 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 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 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 R40 R41 R42 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 18 18 18 19 20 20 21 21 22 22 23 23 24 2 3 6 7 12 19 17 34 35 8 9 10 11 13 25 14 26 15 27 16 28 13 14 29 30 17 31 17 32 19 20 21 33 22 36 23 37 24 38 24 39 40 1.4588 1.4588 1.7373 1.7257 1.4228 1.2919 1.3976 1.0067 1.0067 1.3982 1.3982 1.4008 1.4008 1.3941 1.0963 1.3941 1.0963 1.3895 1.0969 1.3895 1.0969 1.4095 1.4095 1.088 1.088 1.4171 1.0854 1.4171 1.0854 1.4816 1.4068 1.4041 1.1051 1.3957 1.089 1.3978 1.0936 1.4 1.0889 1.3977 1.0894 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|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 A67 2 2 2 3 3 6 12 17 17 34 1 1 8 1 1 10 6 6 13 6 6 14 7 7 15 7 7 16 4 4 13 8 8 12 9 9 12 10 10 17 11 11 17 5 5 15 19 19 20 4 4 18 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 1 1 1 1 1 4 5 5 5 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 6 7 6 7 7 19 34 35 35 8 9 9 10 11 11 13 25 25 14 26 26 15 27 27 16 28 28 13 14 14 12 29 29 12 30 30 17 31 31 17 32 32 15 16 16 20 21 21 18 33 33 22 36 36 23 37 37 24 38 38 24 39 39 23 40 40 119.8837 107.7436 108.0659 107.731 108.0724 104.2772 124.1517 119.0367 119.0368 114.525 119.988 119.98 120.0126 120.1712 120.172 119.625 120.5119 119.9526 119.5328 120.5119 119.9484 119.5369 120.8927 119.663 119.4398 120.8925 119.6644 119.4385 119.5764 119.5829 120.5423 119.1943 120.604 120.1814 119.1942 120.6025 120.183 119.2162 120.2739 120.5098 119.2163 120.2738 120.5099 119.903 119.9032 120.1359 118.589 121.7402 119.6708 120.1567 125.1178 114.7255 120.009 120.3256 119.6654 120.014 119.6952 120.2908 120.1485 119.9242 119.9273 120.1661 119.7617 120.0722 119.9917 119.9494 120.0589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D92 D93 D94 D95 D96 2 2 3 3 7 7 2 2 3 3 6 6 19 19 12 12 34 34 35 35 1 1 9 9 1 1 8 8 1 1 11 11 1 1 10 10 6 6 25 25 6 6 26 26 7 7 27 27 7 7 28 28 4 4 14 14 4 4 13 13 10 10 31 31 11 11 32 32 20 20 21 21 19 19 21 21 19 19 20 20 18 18 36 36 18 18 37 37 20 20 38 38 21 21 39 39 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 12 12 19 19 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 8 9 8 9 8 9 10 11 10 11 10 11 13 14 18 33 15 16 15 16 13 25 13 25 14 26 14 26 15 27 15 27 16 28 16 28 12 29 12 29 12 30 12 30 17 31 17 31 17 32 17 32 8 29 8 29 9 30 9 30 5 16 5 16 5 15 5 15 4 33 4 33 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 40 24.0286 -154.3713 154.6853 -23.7146 -90.6421 90.9581 -23.3497 154.5908 -154.4757 23.4648 91.0931 -90.9664 93.17 -93.0683 179.9967 -0.0049 17.2093 -165.5531 165.5526 -17.2098 179.5096 -1.0938 -2.0911 177.3056 -179.5092 1.0911 2.0913 -177.3084 179.4713 0.2532 1.5195 -177.6985 -179.4709 -0.2525 -1.5192 177.6993 1.0635 179.4292 -178.3357 0.03 -1.064 -179.4294 178.3382 -0.0272 -0.4055 179.5975 178.8143 -1.1828 0.4049 -179.5979 -178.8153 1.1819 173.6636 -4.7092 -0.0371 -178.4099 -173.6629 4.7095 0.0373 178.4098 176.5123 -0.7188 -3.4907 179.2782 -176.512 0.7191 3.4908 -179.2781 179.9571 -0.0414 -0.0437 179.9578 179.9993 -0.0012 0.0001 179.9996 -179.9989 0.0019 0.0003 -179.9989 -0.0004 179.9996 -179.9999 0.0001 -0.0004 179.9999 179.9988 -0.0009 0.0003 -179.9996 -179.9997 0.0004 0.0001 -180.0 179.9998 -0.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 240 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 12582 LenP2D= 38749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 5.94D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00585 0.00668 0.01015 0.01174 0.01356 0.01723 0.01726 0.01763 0.01805 0.01864 0.01910 0.01956 0.02021 0.02030 0.02051 0.02069 0.02075 0.02085 0.02097 0.02101 0.02105 0.02110 0.02113 0.02116 0.02120 0.02122 0.02124 0.02143 0.02148 0.02160 0.02168 0.02321 0.02752 0.03635 0.04746 0.10120 0.10424 0.12418 0.13442 0.15245 0.15660 0.15951 0.15979 0.15991 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16019 0.16022 0.16081 0.16218 0.19242 0.20144 0.21057 0.21998 0.22002 0.22007 0.22370 0.22742 0.22889 0.23604 0.23977 0.24255 0.24933 0.24958 0.24999 0.25038 0.25704 0.26465 0.32067 0.33149 0.34017 0.34024 0.34072 0.34094 0.34373 0.34668 0.34887 0.34907 0.34940 0.34992 0.35054 0.35108 0.35344 0.35351 0.39530 0.40131 0.40566 0.41274 0.41345 0.41634 0.41777 0.42145 0.44282 0.44320 0.44846 0.45031 0.45266 0.45453 0.45906 0.46089 0.46182 0.46375 0.46465 0.46522 0.46626 0.47141 0.48840 0.69638 0.92135 RFO step: Lambda=-8.56268072D-08. 1 2 0.00087421 0.00000057 0.00000202 0.00000201 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 R40 R41 R42 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 A67 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 D92 D93 D94 D95 D96 3.09968 3.10059 3.58043 3.54780 2.67701 2.47710 2.62803 1.91978 1.91974 2.65686 2.65294 2.65695 2.65681 2.66026 2.06904 2.66404 2.06971 2.65673 2.06956 2.65705 2.06968 2.69155 2.69783 2.06730 2.07046 2.70076 2.07155 2.70069 2.07158 2.78149 2.68721 2.69077 2.10095 2.66648 2.07406 2.65978 2.06875 2.67308 2.06993 2.68015 2.07031 2.07066 2.15568 1.85533 1.86321 1.85377 1.86408 1.85248 2.12367 2.11046 2.11050 2.06182 2.06519 2.06369 2.15226 2.06994 2.07103 2.14041 2.06027 2.09737 2.12482 2.06282 2.09311 2.12669 2.07027 2.09527 2.11722 2.07035 2.09454 2.11790 2.04825 2.14791 2.08504 2.10445 2.11346 2.06527 2.09973 2.09138 2.09116 2.10294 2.09074 2.08945 2.10277 2.09083 2.08954 2.10189 2.10209 2.07916 2.08391 2.11712 2.08215 2.13426 2.12707 2.02157 2.10220 2.08582 2.09516 2.09680 2.06408 2.12231 2.09261 2.09520 2.09538 2.09860 2.09343 2.09115 2.09401 2.09442 2.09475 0.40305 -2.67214 2.72722 -0.34797 -1.57631 1.63168 -0.37995 2.69873 -2.71668 0.36200 1.59397 -1.61054 2.52298 -0.68672 3.07316 -0.09498 0.01166 -3.11977 3.12232 -0.00912 -3.10894 -0.00787 -0.03736 3.06371 3.12154 0.01556 0.04990 -3.05608 3.10745 -0.00291 0.03143 -3.07894 -3.10688 0.00480 -0.03089 3.08079 -0.01493 3.12443 -3.11532 0.02404 -0.01022 -3.10576 3.09504 -0.00050 -0.00932 -3.13954 3.10063 -0.02959 0.00826 3.13869 -3.10300 0.02743 3.12827 -0.01115 0.05222 -3.08720 -3.11139 -0.01585 -0.03927 3.05627 3.13973 -0.01189 -0.01323 3.11833 -3.13918 0.01244 0.01356 -3.11801 3.12181 0.00526 -0.01977 -3.13631 3.14072 -0.00164 -0.00089 3.13993 -3.14114 0.00130 0.00048 -3.14027 0.00081 -3.14119 -3.14001 0.00117 0.00002 -3.14154 3.14074 -0.00082 -0.00030 3.14127 -3.14149 0.00008 -0.00011 3.14150 3.14145 -0.00012 0.00004 0.00008 -0.00003 0.00005 -0.00008 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00005 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00010 -0.00003 0.00005 -0.00006 -0.00006 0.00006 0.00005 0.00005 0.00005 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00008 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00006 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00001 0.00006 0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00015 0.00006 -0.00003 -0.00008 -0.00009 -0.00003 0.00006 0.00000 0.00000 -0.00005 0.00002 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00008 0.00001 -0.00009 -0.00009 0.00006 0.00002 -0.00002 0.00001 0.00001 -0.00002 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-0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00054 0.00058 0.00061 0.00066 0.00057 0.00062 0.00002 0.00006 -0.00007 -0.00002 0.00004 0.00008 0.00075 0.00083 -0.00037 -0.00059 0.00017 0.00003 -0.00009 -0.00022 -0.00001 -0.00019 -0.00006 -0.00025 0.00005 -0.00001 0.00010 0.00004 0.00003 0.00005 -0.00001 0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00005 -0.00005 0.00013 0.00013 -0.00001 0.00023 0.00004 0.00028 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00021 0.00021 0.00013 0.00013 -0.00017 -0.00041 -0.00009 -0.00033 -0.00012 0.00001 -0.00011 0.00002 0.00012 -0.00001 0.00011 -0.00002 -0.00021 0.00000 -0.00025 -0.00005 0.00006 0.00001 0.00010 0.00005 -0.00012 0.00009 -0.00016 0.00005 0.00001 -0.00005 0.00006 0.00000 0.00012 0.00009 -0.00010 -0.00012 -0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00016 0.00022 -0.00007 0.00020 -0.00022 -0.00007 0.00006 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00005 0.00000 0.00004 -0.00001 -0.00006 0.00019 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00006 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00020 0.00013 -0.00004 -0.00014 -0.00005 -0.00015 0.00016 0.00002 0.00003 -0.00005 0.00002 -0.00004 0.00003 0.00000 -0.00008 0.00008 0.00010 0.00004 -0.00015 -0.00013 0.00007 0.00005 -0.00004 0.00005 0.00000 -0.00004 0.00000 0.00004 0.00030 -0.00026 -0.00005 -0.00006 -0.00014 0.00020 0.00011 0.00013 -0.00024 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00003 0.00005 -0.00005 0.00002 0.00004 0.00007 -0.00002 -0.00005 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00088 0.00073 0.00112 0.00098 0.00093 0.00079 -0.00004 -0.00005 -0.00022 -0.00023 0.00003 0.00002 0.00059 0.00057 -0.00062 -0.00071 0.00008 0.00017 -0.00023 -0.00014 0.00002 -0.00010 0.00017 0.00005 0.00009 0.00011 -0.00006 -0.00004 0.00002 0.00007 0.00004 0.00009 -0.00002 -0.00003 -0.00003 -0.00004 -0.00013 0.00005 -0.00002 0.00016 -0.00009 0.00002 -0.00011 -0.00001 0.00002 0.00008 -0.00003 0.00003 -0.00003 -0.00008 -0.00002 -0.00007 -0.00004 -0.00022 -0.00001 -0.00019 0.00013 0.00004 0.00012 0.00003 0.00001 -0.00008 -0.00005 -0.00014 0.00000 0.00008 0.00005 0.00013 -0.00017 -0.00010 -0.00022 -0.00014 0.00006 0.00003 0.00011 0.00008 -0.00014 0.00007 -0.00018 0.00002 0.00002 -0.00005 0.00005 -0.00002 0.00013 0.00012 -0.00008 -0.00009 -0.00007 -0.00002 0.00000 0.00004 0.00000 -0.00005 0.00001 -0.00004 3.09984 3.10080 3.58036 3.54801 2.67679 2.47703 2.62809 1.91980 1.91977 2.65686 2.65294 2.65692 2.65680 2.66026 2.06904 2.66405 2.06970 2.65678 2.06955 2.65709 2.06968 2.69148 2.69803 2.06730 2.07047 2.70076 2.07155 2.70069 2.07157 2.78150 2.68723 2.69075 2.10101 2.66648 2.07407 2.65980 2.06875 2.67309 2.06993 2.68018 2.07031 2.07067 2.15588 1.85546 1.86317 1.85363 1.86402 1.85233 2.12383 2.11048 2.11053 2.06177 2.06521 2.06365 2.15230 2.06994 2.07094 2.14049 2.06036 2.09741 2.12467 2.06269 2.09319 2.12674 2.07022 2.09531 2.11722 2.07031 2.09454 2.11794 2.04855 2.14766 2.08500 2.10439 2.11332 2.06548 2.09983 2.09151 2.09092 2.10292 2.09076 2.08945 2.10274 2.09086 2.08953 2.10187 2.10206 2.07921 2.08385 2.11714 2.08219 2.13433 2.12704 2.02153 2.10218 2.08584 2.09517 2.09679 2.06411 2.12229 2.09260 2.09522 2.09536 2.09858 2.09346 2.09115 2.09403 2.09442 2.09474 0.40393 -2.67141 2.72834 -0.34700 -1.57538 1.63247 -0.37998 2.69868 -2.71690 0.36177 1.59400 -1.61052 2.52357 -0.68615 3.07253 -0.09569 0.01174 -3.11960 3.12209 -0.00925 -3.10892 -0.00797 -0.03719 3.06376 3.12163 0.01567 0.04984 -3.05612 3.10747 -0.00284 0.03146 -3.07885 -3.10690 0.00477 -0.03092 3.08074 -0.01506 3.12448 -3.11534 0.02421 -0.01031 -3.10574 3.09492 -0.00051 -0.00930 -3.13946 3.10060 -0.02956 0.00823 3.13861 -3.10302 0.02736 3.12823 -0.01137 0.05221 -3.08738 -3.11126 -0.01581 -0.03915 3.05630 3.13973 -0.01197 -0.01328 3.11820 -3.13919 0.01252 0.01361 -3.11787 3.12163 0.00516 -0.01999 -3.13646 3.14078 -0.00161 -0.00078 3.14001 -3.14127 0.00136 0.00029 -3.14026 0.00083 -3.14124 -3.13996 0.00115 0.00015 -3.14142 3.14066 -0.00091 -0.00037 3.14124 -3.14149 0.00013 -0.00011 3.14145 3.14146 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.003261 0.000874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.177912e-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 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 18 18 18 19 20 20 21 21 22 22 23 23 24 2 3 6 7 12 19 17 34 35 8 9 10 11 13 25 14 26 15 27 16 28 13 14 29 30 17 31 17 32 19 20 21 33 22 36 23 37 24 38 24 39 40 1.6403 1.6408 1.8947 1.8774 1.4166 1.3108 1.3907 1.0159 1.0159 1.4059 1.4039 1.406 1.4059 1.4077 1.0949 1.4097 1.0952 1.4059 1.0952 1.406 1.0952 1.4243 1.4276 1.094 1.0956 1.4292 1.0962 1.4291 1.0962 1.4719 1.422 1.4239 1.1118 1.411 1.0975 1.4075 1.0947 1.4145 1.0954 1.4183 1.0956 1.0957 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A67 2 2 2 3 3 6 12 17 17 34 1 1 8 1 1 10 6 6 13 6 6 14 7 7 15 7 7 16 4 4 13 8 8 12 9 9 12 10 10 17 11 11 17 5 5 15 19 19 20 4 4 18 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 1 1 1 1 1 1 4 5 5 5 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 3 6 7 6 7 7 19 34 35 35 8 9 9 10 11 11 13 25 25 14 26 26 15 27 27 16 28 28 13 14 14 12 29 29 12 30 30 17 31 31 17 32 32 15 16 16 20 21 21 18 33 33 22 36 36 23 37 37 24 38 38 24 39 39 23 40 40 123.5116 106.3025 106.754 106.2131 106.8039 106.139 121.6774 120.9205 120.9229 118.1337 118.3265 118.2407 123.3156 118.5989 118.661 122.6363 118.0445 120.1703 121.743 118.1906 119.9265 121.8501 118.6175 120.0498 121.3078 118.6223 120.0081 121.3468 117.356 123.0663 119.4641 120.576 121.0925 118.3314 120.3054 119.8274 119.8147 120.4897 119.7906 119.7165 120.4798 119.7956 119.7216 120.4296 120.4407 119.1272 119.3991 121.3023 119.2986 122.2843 121.8719 115.8276 120.4472 119.5088 120.044 120.1377 118.2628 121.5995 119.8975 120.0462 120.0563 120.241 119.9447 119.8143 119.978 120.0015 120.0205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D91 D92 D93 D94 D95 2 2 3 3 7 7 2 2 3 3 6 6 19 19 12 12 34 34 35 35 1 1 9 9 1 1 8 8 1 1 11 11 1 1 10 10 6 6 25 25 6 6 26 26 7 7 27 27 7 7 28 28 4 4 14 14 4 4 13 13 10 10 31 31 11 11 32 32 20 20 21 21 19 19 21 21 19 19 20 20 18 18 36 36 18 18 37 37 20 20 38 38 21 21 39 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 6 6 6 6 6 6 7 7 7 7 7 7 12 12 19 19 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 8 9 8 9 8 9 10 11 10 11 10 11 13 14 18 33 15 16 15 16 13 25 13 25 14 26 14 26 15 27 15 27 16 28 16 28 12 29 12 29 12 30 12 30 17 31 17 31 17 32 17 32 8 29 8 29 9 30 9 30 5 16 5 16 5 15 5 15 4 33 4 33 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 23 40 23 40 22 40 22 23.093 -153.1023 156.2579 -19.9374 -90.3161 93.4886 -21.7694 154.6256 -155.6542 20.7408 91.3279 -92.2771 144.556 -39.3461 176.079 -5.442 0.668 -178.7499 178.8957 -0.5223 -178.1291 -0.4511 -2.1404 175.5375 178.8511 0.8913 2.8592 -175.1006 178.044 -0.1666 1.8006 -176.41 -178.0112 0.2748 -1.77 176.516 -0.8553 179.0169 -178.4947 1.3775 -0.5858 -177.947 177.3326 -0.0286 -0.5342 -179.8825 177.6529 -1.6953 0.4731 179.8339 -177.7889 1.5718 179.2366 -0.6391 2.9923 -176.8834 -178.2695 -0.908 -2.2502 175.1113 179.893 -0.6814 -0.7582 178.6673 -179.8619 0.7126 0.7769 -178.6486 178.8663 0.3012 -1.1325 -179.6975 179.95 -0.0938 -0.0512 179.905 -179.974 0.0743 0.0273 -179.9245 0.0464 -179.977 -179.9096 0.067 0.0012 -179.9971 179.9513 -0.047 -0.0174 179.9813 -179.994 0.0047 -0.0064 179.9949 179.9919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74087 1.22762 0.97464 1.00606 1.13768 0.45309 1.80043 1.80017 1.80047 0.20807 0.20816 0.20676 0.76063 0.75210 0.76378 0.47456 0.45154 0.19179 1.13251 0.85910 0.95277 1.02574 1.23645 1.16864 1.00979 0.44868 0.42262 0.31627 1.13251 0.85910 0.95277 1.02573 1.23644 1.16964 1.00881 0.44877 0.42344 0.31549 1.15963 0.83044 0.87066 0.78173 0.99640 1.08780 0.86789 0.03572 0.19227 0.27847 1.15909 0.83130 0.82003 0.76464 1.13456 1.02430 0.98820 0.45526 0.28875 0.18867 1.17420 0.81387 0.73761 0.54460 0.86573 0.86672 0.94741 -0.07182 0.22906 0.04827 1.17416 0.81392 0.73551 0.53244 0.87779 0.87255 0.94319 0.21017 -0.04388 0.06369 1.17437 0.81400 0.75429 0.52978 0.92153 0.75291 0.94484 -0.01104 0.19215 0.13800 1.17437 0.81400 0.75427 0.53013 0.92150 0.75284 0.94492 -0.01128 0.19228 0.13861 1.17438 0.81401 0.75515 0.52551 0.78076 0.89181 0.94443 0.15625 0.00907 0.14399 1.17438 0.81401 0.75516 0.52536 0.78079 0.89153 0.94467 0.15636 0.00795 0.14470 1.17441 0.81397 0.76959 0.38203 0.83078 0.79614 0.95095 -0.10587 0.18765 -0.14964 1.17433 0.81406 0.75033 0.53623 0.91776 0.79233 0.92759 0.07611 0.24411 0.14955 1.17433 0.81406 0.75033 0.53621 0.91779 0.79234 0.92755 0.07629 0.24408 0.14935 1.17429 0.81414 0.74611 0.52485 0.83641 0.90000 0.91537 0.22670 0.15380 0.09809 1.17429 0.81414 0.74611 0.52483 0.83638 0.90018 0.91523 0.22654 0.15449 0.09752 1.17446 0.81408 0.77393 0.31733 0.78265 0.81472 0.95765 0.15073 -0.04019 -0.21050 1.17435 0.81396 0.75956 0.39957 0.90522 0.93160 0.78113 -0.14605 -0.27637 0.21583 1.17449 0.81400 0.77443 0.54703 0.93163 0.91758 0.71779 0.08402 0.22108 0.20804 1.17437 0.81403 0.75493 0.53687 0.93789 0.93500 0.75129 0.10168 0.12204 0.24767 1.17437 0.81399 0.75522 0.55673 0.92948 0.95242 0.73816 0.05566 0.17764 0.21527 1.17438 0.81413 0.75597 0.51269 0.92479 0.94236 0.75676 -0.00457 0.11670 0.23873 1.17439 0.81411 0.75654 0.51235 0.93201 0.93816 0.75170 0.02344 0.07732 0.24201 1.17441 0.81413 0.75954 0.51279 0.94877 0.92092 0.74392 0.15301 -0.03105 0.23490 0.50934 0.22161 0.50928 0.22136 0.50965 0.22617 0.50967 0.22626 0.51527 0.22564 0.51528 0.22564 0.51823 0.24553 0.51823 0.24553 0.51440 0.25022 0.50254 0.19680 0.50254 0.19680 0.51876 0.24701 0.51158 0.21021 0.51874 0.24637 0.51816 0.24517 0.51832 0.24430 -2.3160 -9.2610 -0.0144 9.5462 -110.8442 -148.6634 -141.2995 -36.2641 -0.1147 -0.0171 22.7582 -15.0611 -7.6971 -36.2641 -0.1147 -0.0171 -135.3266 -127.0232 -0.3482 -33.2828 -264.6266 -0.7072 16.7384 -26.1257 -0.0382 0.0782 -13408.2333 -2298.3985 -710.1577 -1322.4999 -0.5960 -557.9605 -1.4300 2.2538 -1.3710 -2506.5311 -2897.7945 -535.5300 0.2650 0.5962 -211.9051 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 0 0 320.2804999999998 AuxInfo=1/0/N:24,22,23,20,21,15,16,13,14,10,11,8,9,19,18,17,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:40SO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s4;s8s12;s9s12;s10;s11;s5s15s16;;s4s18;s18;s18;s20;s21;s22s23;s8;s9;s10;s11;s13;s14;s15;s16;s19;s5;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640280 0.000000 1.640759 2.890394 0.000000 6.102565 6.722173 6.751726 0.000000 6.071886 6.717302 6.720363 9.882737 0.000000 1.894683 2.832864 2.831588 4.208611 6.880627 0.000000 1.877417 2.826767 2.828045 6.896810 4.195141 3.015303 0.000000 2.845076 3.091854 4.086980 3.727371 7.371718 1.405948 3.783860 0.000000 2.842164 4.074039 3.074263 3.776049 7.424691 1.403876 3.813777 2.473005 0.000000 2.833473 3.087019 4.083289 7.393198 3.730362 3.795914 1.405995 4.107901 4.825967 0.000000 2.834302 4.079007 3.085752 7.434347 3.730503 3.806485 1.405924 4.804948 4.160018 2.466892 0.000000 4.687784 5.376055 5.374698 1.416614 8.751881 2.793379 5.533161 2.459730 2.461032 6.099825 6.115888 0.000000 4.155658 4.472077 5.205495 2.426885 8.312675 2.412370 5.010736 1.407747 2.840093 5.323269 5.879794 1.424306 0.000000 4.156489 5.201508 4.462913 2.500362 8.350700 2.414157 5.030309 2.843512 1.409749 5.888897 5.363202 1.427632 2.463156 0.000000 4.144276 4.466947 5.205821 8.329866 2.447425 5.018861 2.418016 5.314953 5.902853 1.405880 2.838275 7.110662 6.405679 6.893072 0.000000 4.145017 5.201527 4.467340 8.366955 2.447530 5.027253 2.418160 5.870274 5.373116 2.838417 1.406049 7.124981 6.875181 6.450739 2.464426 0.000000 4.681227 5.376425 5.379157 8.787499 1.390693 5.548091 2.804464 6.099139 6.148017 2.461298 2.461291 7.582856 7.117329 7.151537 1.429180 1.429146 0.000000 8.373345 9.122035 8.869445 2.438408 11.521761 6.491938 8.996059 6.121606 5.805365 9.509757 9.323561 3.750452 4.820035 4.409908 10.282146 10.110991 10.571502 0.000000 6.924906 7.738433 7.435067 1.310827 10.192396 5.054294 7.537302 4.781405 4.363691 8.097170 7.870444 2.382299 3.571935 2.988059 8.903285 8.698428 9.189673 1.471901 0.000000 9.324803 10.218436 9.714231 3.707509 11.998402 7.488626 9.795252 7.263049 6.661606 10.353937 9.951757 4.879608 6.033168 5.291700 11.009389 10.633070 11.146271 1.422010 2.498705 0.000000 9.008027 9.544017 9.592052 2.913940 12.482178 7.116621 9.779910 6.536927 6.597484 10.206032 10.263656 4.328085 5.153292 5.229066 11.056402 11.110176 11.491353 1.423893 2.524234 2.455868 0.000000 10.693908 11.533667 11.086585 4.894499 13.327571 8.840442 11.188320 8.542277 8.033805 11.712778 11.359135 6.165263 7.255915 6.647876 12.355911 12.022201 12.507873 2.459009 3.797534 1.411040 2.833957 0.000000 10.414865 10.937082 10.975665 4.319837 13.760220 8.523509 11.170628 7.930272 7.976347 11.578127 11.628868 5.734238 6.538694 6.593579 12.393596 12.441589 12.811890 2.453768 3.808910 2.826537 1.407497 2.453013 0.000000 11.187858 11.860856 11.662511 5.140800 14.155375 9.299323 11.817319 8.835954 8.613894 12.274671 12.131783 6.524432 7.473465 7.208134 12.997000 12.862922 13.283701 2.836709 4.308451 2.445753 2.450164 1.414532 1.418277 0.000000 2.944927 2.626388 4.409130 4.616478 7.278779 2.173187 3.787356 1.094888 3.453204 3.790508 5.016266 3.462418 2.191425 3.937219 5.028183 6.005909 6.024316 7.003336 5.725389 8.185187 7.299408 9.425611 8.664010 9.639214 0.000000 2.936491 4.382089 2.587462 4.687274 7.376019 2.169010 3.839860 3.451908 1.095246 5.061916 3.877823 3.465458 3.933580 2.194656 6.072016 5.128219 6.113630 6.517336 5.110420 7.236918 7.396534 8.609987 8.740187 9.283248 4.335208 0.000000 2.937786 2.620624 4.406251 7.299352 4.628555 3.805215 2.172169 3.799537 5.039827 1.095163 3.449484 6.035321 5.047001 6.030043 2.185409 3.932639 3.462025 9.517863 8.141395 10.475061 10.072000 11.799442 11.439277 12.241127 3.214095 5.436099 0.000000 2.938477 4.400284 2.615279 7.370616 4.629249 3.822252 2.171712 5.034381 3.855553 3.449297 1.095229 6.062027 6.034424 5.093416 3.932603 2.186026 3.462383 9.186360 7.738712 9.763777 10.172543 11.173131 11.527519 11.986154 5.412680 3.305959 4.336972 0.000000 5.028387 5.080444 6.189130 2.611207 8.913189 3.417357 5.813776 2.183832 3.933380 5.915912 6.772255 2.168943 1.093968 3.444158 6.945962 7.688208 7.775539 4.821252 3.803532 6.111500 4.899257 7.211882 6.214493 7.257373 2.548832 5.026499 5.495558 7.020119 0.000000 5.015250 6.168594 5.044096 2.755521 8.981607 3.411539 5.838035 3.938085 2.173551 6.792962 5.965197 2.189510 3.454761 1.095638 7.726363 7.010997 7.833883 4.103624 2.814429 4.784563 5.063963 6.124775 6.340753 6.796502 5.031098 2.532748 7.024282 5.545506 4.344263 0.000000 5.003358 5.054476 6.180239 8.908718 2.688357 5.806114 3.414935 5.887010 6.784136 2.170156 3.934402 7.753931 6.927368 7.694766 1.096218 3.458444 2.190319 10.843435 9.513750 11.592841 11.549496 12.902275 12.859266 13.491085 5.452302 7.048886 2.519804 5.028529 7.324495 8.571896 0.000000 5.004387 6.174840 5.053649 8.970225 2.688637 5.818999 3.415086 6.757323 5.953428 3.934552 2.170372 7.777304 7.683502 6.982444 3.458494 1.096231 2.190353 10.554655 9.172066 10.953097 11.640729 12.331349 12.941292 13.261689 6.988566 5.564231 5.028557 2.520714 8.537730 7.402868 4.365844 0.000000 6.727890 7.738400 7.128117 2.119749 9.582600 4.946472 7.158229 4.926998 4.088991 7.801149 7.308165 2.656619 3.925966 2.800534 8.508058 8.059539 8.633651 2.197364 1.111777 2.664984 3.490744 4.073685 4.650514 4.885602 5.930301 4.686555 7.993064 7.125005 4.368294 2.441384 9.179105 8.431790 0.000000 6.650941 7.101779 7.451091 10.346471 1.015903 7.438997 4.796966 7.772234 8.097485 4.058665 4.557800 9.250777 8.699692 8.981362 2.661161 3.373061 2.101910 11.994023 10.696092 12.500540 12.895784 13.802428 14.157008 14.582395 7.565767 8.145301 4.789847 5.523505 9.198463 9.670658 2.468247 3.701764 10.143382 0.000000 6.651417 7.447340 7.104359 10.366509 1.015885 7.442613 4.797128 8.049330 7.831769 4.557787 4.059015 9.257637 8.948743 8.745088 3.373008 2.661378 2.101919 11.889295 10.574937 12.266480 12.927102 13.590841 14.185342 14.496552 8.053824 7.672320 5.522995 4.790927 9.606081 9.276300 3.701514 2.468690 9.879608 1.742802 0.000000 9.100380 10.135142 9.405113 4.013498 11.425714 7.340388 9.432203 7.283579 6.415035 10.049213 9.444853 4.954597 6.178848 5.123891 10.622281 10.053680 10.628000 2.182708 2.705016 1.097548 3.449485 2.178621 3.924076 3.441233 8.251639 6.877180 10.282314 9.218316 6.411238 4.521013 11.250247 10.283276 2.396993 11.971562 11.617574 0.000000 8.494457 8.874353 9.158153 2.581679 12.287781 6.629943 9.381456 5.919986 6.273117 9.756000 9.995578 3.919251 4.532510 4.984699 10.687004 10.906517 11.238036 2.168439 2.722855 3.437860 1.094733 3.928402 2.189570 3.452661 6.597949 7.148547 9.521830 9.947280 4.159175 5.008066 11.150505 11.521048 3.818293 12.671357 12.801742 4.339605 0.000000 11.468861 12.392338 11.798205 5.852225 13.798910 9.649640 11.871587 9.433138 8.774652 12.421573 11.938631 7.055631 8.188644 7.418370 12.991262 12.531431 13.047028 3.451003 4.674093 2.176831 3.929313 1.095358 3.446182 2.180083 10.339880 9.272138 12.576499 11.723474 8.194755 6.813569 13.549850 12.759829 4.755814 14.290384 13.995325 2.508988 5.023746 0.000000 11.009075 11.397992 11.617749 4.990087 14.536943 9.134864 11.846904 8.437398 8.685841 12.200560 12.395323 6.383157 7.041044 7.336359 13.059523 13.242088 13.564694 3.446818 4.694008 3.922089 2.172722 3.444126 1.095561 2.181019 9.086921 9.490237 11.976850 12.321570 6.593081 7.159396 13.481869 13.793917 5.619507 14.897265 15.009444 5.019632 2.528034 4.349372 0.000000 12.277586 12.929710 12.746482 6.216470 15.192575 10.387811 12.908908 9.902441 9.703105 13.350679 13.219965 7.608091 8.529629 8.295978 14.058611 13.935315 14.344473 3.932454 5.404187 3.438704 3.441437 2.179816 2.183392 1.095746 10.684485 10.361973 13.305530 13.072135 8.266480 7.863932 14.532912 14.321206 5.961275 15.605611 15.525644 4.346615 4.360075 2.511041 2.511193 0.000000 0.4477546 0.0734347 0.0682493 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= 257 257 258 259 259 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 16290 NPrTT= 83172 LenC2= 12357 LenP2D= 37808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.31D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 256 256 257 258 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1389.40958645268 -1389.61599886677 -0.206412414092 -1389.84671221743 -0.230713350655 -1388.55252296977 1.294189247652 -1389.89895870536 -1.346435735587 -1390.01376554399 -0.114806838630 -1390.01604391147 -0.002278367477 -1390.01692158318 -0.000877671715 -1390.01697757791 -0.000055994728 -1390.01698312563 -0.000005547724 -1390.01689549155 0.000087634084 -1390.01689533976 0.000000151794 -1390.01689601426 -0.000000674504 -1390.01689625310 -0.000000238841 -1390.01689634294 -0.000000089839 -1390.01689634548 -0.000000002541 -1390.01689634574 -0.000000000254 -1390.01689634575 -0.000000000017 -1390.01689634575 0.000000000005 -1390.01689635 19 1.386095083932e+03 -7.179404867111e+03 2.441418283477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.11202645e-01 -3.64355486e+00 -5.67691126e-03 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 16 8 8 7 7 6 6 6 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 -0.041614403 -0.084515403 -0.000163949 0.036752449 0.079929802 -0.154911807 0.036758972 0.079206416 0.155233050 0.014972374 0.007239975 -0.000008674 0.001440696 0.008517179 0.000025530 -0.054717714 -0.012055409 0.000003542 0.028024300 -0.053352409 -0.000127311 0.007688699 -0.000112123 -0.014494580 0.007707380 -0.000111281 0.014524462 -0.004894798 0.008410247 -0.014265565 -0.004903050 0.008322904 0.014292208 -0.019806431 -0.003200757 -0.000000415 -0.001538356 0.000965582 -0.001456075 -0.001549895 0.000961016 0.001442253 0.001380895 -0.001433596 0.004726210 0.001378303 -0.001400278 -0.004722507 0.003007695 -0.016164130 -0.000049086 0.015795640 -0.004405862 0.000012704 -0.017355557 -0.003725062 -0.000000953 0.002492386 -0.004718626 0.000008790 -0.000129607 0.013347036 -0.000009467 -0.005390675 -0.010146136 0.000001017 -0.001155953 0.011062549 -0.000006959 -0.011248609 -0.004252302 -0.000002525 0.001259366 0.000534883 0.000935417 0.001259030 0.000529728 -0.000971159 0.000010100 0.001264875 0.001113035 0.000012283 0.001269574 -0.001093090 -0.002798297 -0.000130475 -0.002884388 -0.002803686 -0.000128916 0.002884489 0.001813528 -0.003494832 -0.005464242 0.001804637 -0.003525831 0.005448530 0.005969440 -0.000212179 -0.000000149 0.001333890 -0.004382883 -0.011007746 0.001317230 -0.004445346 0.010985519 0.004129278 -0.003909652 0.000004225 0.002529964 -0.000476797 0.000001555 -0.002023113 -0.004012223 0.000001020 -0.002503239 0.003297267 -0.000001875 -0.004405151 -0.000546526 -0.000001034 0.155233050 0.026310525 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1390.09383165591 -1390.09387021808 -0.000038562177 -1390.09386715380 0.000003064280 -1390.09387069153 -0.000003537722 -1390.09387072707 -0.000000035542 -1390.09387079767 -0.000000070600 -1390.09387080378 -0.000000006114 -1390.09387080404 -0.000000000254 -1390.09387080412 -0.000000000087 -1390.09387080410 0.000000000024 -1390.09387080 10 1.384058524470e+03 -7.063176493364e+03 2.384847473343e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188540. IVT= 257190 IEndB= 257190 NGot= 939524096 MDV= 165429437 LenX= 165429437 LenY= 165350596 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 V V V V V V V V V V V V V V V V V V V V V -88.277412 -18.743498 -18.743262 -14.027544 -14.014058 -9.972755 -9.961002 -9.957131 -9.947642 -9.939294 -9.930129 -9.929203 -9.927896 -9.926747 -9.926696 -9.925075 -9.924348 -9.923255 -9.921466 -9.920983 -9.919750 -9.919396 -9.919294 -9.917058 -7.869284 -5.889140 -5.887199 -5.886410 -0.947865 -0.872055 -0.861085 -0.857191 -0.797689 -0.787243 -0.785221 -0.719365 -0.699324 -0.697072 -0.695335 -0.689468 -0.681596 -0.633075 -0.599079 -0.577702 -0.571283 -0.566057 -0.557096 -0.540002 -0.516818 -0.497474 -0.492049 -0.487823 -0.471605 -0.464862 -0.436913 -0.433511 -0.422805 -0.411820 -0.410401 -0.408048 -0.402543 -0.394866 -0.392877 -0.390563 -0.386135 -0.373042 -0.366836 -0.364720 -0.358540 -0.355209 -0.345068 -0.327465 -0.321840 -0.321798 -0.312918 -0.308574 -0.294787 -0.264395 -0.246054 -0.243105 -0.241135 -0.233727 -0.227957 -0.221085 -0.220411 -0.218539 -0.207479 -0.192737 -0.105832 -0.063707 -0.058144 -0.050992 -0.049317 -0.046385 -0.041321 -0.007898 0.012872 0.022818 0.023126 0.045738 0.085564 0.086680 0.089699 0.093232 0.094752 0.098538 0.099795 0.107425 0.121270 0.123649 0.134051 0.138810 0.143017 0.145577 0.151810 0.152309 0.160437 0.162236 0.178548 0.180976 0.187276 0.198585 0.205568 0.210252 0.212202 0.212485 0.224052 0.246153 0.251490 0.258777 0.265599 0.269163 0.273470 0.278468 0.283466 0.291160 0.294647 0.308996 0.312738 0.315713 0.320224 0.323340 0.325085 0.330834 0.333703 0.335172 0.338184 0.342296 0.352989 0.355579 0.361856 0.364675 0.367805 0.374090 0.378233 0.379659 0.382777 0.385109 0.388333 0.390697 0.395216 0.399496 0.400514 0.405877 0.411313 0.417793 0.420732 0.424523 0.427037 0.430120 0.444675 0.445318 0.453335 0.457883 0.464546 0.472099 0.479804 0.483276 0.489311 0.502290 0.509399 0.533606 0.544227 0.565233 0.573407 0.582666 0.588125 0.601474 0.606308 0.610602 0.615226 0.618053 0.622579 0.630272 0.635699 0.643653 0.649656 0.657843 0.665281 0.691101 0.701220 0.707412 0.723827 0.730476 0.744602 0.766164 0.787526 0.790764 0.803106 0.805259 0.819536 0.859357 0.878713 0.884114 0.887510 0.893362 0.898907 0.902765 0.918854 0.932679 0.944833 0.957042 0.962090 0.990283 0.994902 1.003570 1.010438 1.028278 1.034689 1.037994 1.042529 1.074821 1.085117 1.111374 1.122331 1.155493 1.169578 1.182273 1.197280 1.211606 1.235813 1.264614 1.319565 1.331398 1.359168 1.377547 1.435143 1.450234 1.463757 1.467899 1.504786 1.544284 5.080917 5.132172 5.192958 7.482708 22.248614 22.275625 22.329719 22.496552 22.514333 22.539880 22.543740 22.558051 22.560605 22.585860 22.610972 22.631851 22.655331 22.672088 22.689567 22.696480 22.752074 22.759594 22.772390 31.473807 31.547861 41.456634 41.465652 191.742516 121.098033 29.119244 29.119260 22.046894 22.045306 15.958137 15.954537 15.955939 15.953320 15.953376 15.954284 15.954490 15.954646 15.954371 15.955604 15.954706 15.954884 15.956203 15.955882 15.954495 15.955743 15.954993 15.955362 15.954560 18.406359 17.468423 17.474600 17.476032 2.566702 1.904037 1.850566 2.828695 1.539071 1.580657 1.590469 1.745921 1.899281 1.627115 1.615504 1.621740 1.728653 2.176692 1.793455 1.417369 1.473967 1.505188 1.597450 1.765489 1.383856 1.176313 1.388490 1.350868 1.205290 1.564225 1.406980 2.033263 1.469055 1.474383 1.337766 1.319460 1.469065 1.195557 1.222522 1.258258 1.198658 2.350716 1.498182 1.408655 1.332160 1.383936 1.074393 1.380117 1.386207 1.397617 1.371042 1.274612 1.277754 1.258074 1.148239 1.169620 1.138319 2.171113 1.544136 2.205890 2.292500 2.108940 1.603572 1.571757 1.536600 2.365548 1.356656 1.412072 1.444847 2.541167 1.729957 1.719986 2.574651 2.815382 2.428861 1.404646 1.695464 1.298927 1.189475 1.681753 1.482948 1.331013 1.347563 1.643647 1.148077 1.279431 1.279413 1.295060 1.300002 1.362058 1.421475 1.430910 1.464835 1.464972 1.609965 1.655436 1.200073 0.961235 1.228791 1.272876 1.000519 1.012134 1.310017 1.317164 1.322306 1.322268 1.254870 1.322699 1.275840 1.379577 1.471494 1.455501 1.293500 1.637545 1.784991 1.497555 1.366125 1.717294 1.499932 1.513806 1.786500 1.458953 1.685748 1.872121 1.802791 1.646430 1.665344 1.660482 1.805045 1.975326 1.642452 1.643900 1.755716 1.911136 1.859299 1.936940 1.889348 1.799121 1.685805 2.007245 2.231090 1.855433 2.223825 2.027580 2.327260 2.177273 2.077607 2.069478 1.975216 1.751005 1.931526 1.610305 1.724448 1.682051 2.174989 2.000756 2.028618 1.910446 2.642154 2.322296 2.168767 2.084825 2.338677 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21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O N N C C C 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 1.041566 -0.572575 -0.572707 -0.101009 -0.654792 -0.155651 -0.179534 -0.210825 -0.211625 -0.195369 -0.194925 0.349994 -0.382392 -0.382321 -0.389758 -0.389715 0.465139 0.441206 -0.390080 -0.375766 -0.368935 -0.231939 -0.222026 -0.231344 0.269047 0.269363 0.264177 0.264073 0.259084 0.259088 0.236244 0.236237 0.235380 0.300655 0.300651 0.234233 0.278205 0.234895 0.236671 0.237384 0.00000 -9.97275 -9.96100 -9.95713 -9.94764 -9.93929 -9.93013 -9.92920 -9.92790 -9.92675 -9.92670 -9.92508 -9.92435 -9.92325 -9.92147 -9.92098 -9.91975 -9.91940 -9.91929 -9.91706 -7.86928 -5.88914 -5.88720 -5.88641 -0.94786 -0.87206 -0.86109 -0.85719 -0.79769 -0.78724 -0.78522 -0.71936 -0.69932 -0.69707 -0.69534 -0.68947 -0.68160 -0.63307 -0.59908 -0.57770 -0.57128 -0.56606 -0.55710 -0.54000 -0.51682 -0.49747 -0.49205 -0.48782 -0.47160 -0.46486 -0.43691 -0.43351 -0.42281 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74101 1.22741 0.97766 1.00506 1.12040 0.65997 1.79783 1.79747 1.79653 0.20941 0.20921 0.20776 0.70795 0.70403 0.70833 0.50377 0.48485 0.27492 1.13285 0.85893 0.97746 1.01476 1.22744 1.09752 0.93794 0.49293 0.43417 0.36833 1.13285 0.85893 0.97734 1.01434 1.24438 1.20062 0.81852 0.50397 0.49517 0.29883 1.15967 0.83038 0.87625 0.76223 0.96658 0.97256 1.00074 0.03538 0.21103 0.25903 1.15902 0.83142 0.81114 0.75806 1.14780 1.01968 0.98928 0.45949 0.28352 0.23096 1.17445 0.81388 0.74496 0.58528 0.78946 0.83681 0.93954 -0.01716 0.23005 -0.00856 1.17439 0.81396 0.73956 0.56984 0.84982 0.80370 0.93438 0.20673 0.01023 0.00226 1.17439 0.81405 0.75503 0.53842 0.92097 0.76336 0.92987 0.01187 0.21337 0.09802 1.17439 0.81402 0.75385 0.55317 0.90952 0.75642 0.94754 -0.01555 0.19495 0.15238 1.17440 0.81406 0.75602 0.53607 0.78806 0.89148 0.93041 0.14945 0.06416 0.10963 1.17440 0.81406 0.75596 0.53580 0.79113 0.87135 0.94736 0.16370 -0.00334 0.16393 1.17442 0.81405 0.76956 0.37556 0.83892 0.79821 0.93280 -0.04795 0.17592 -0.09513 1.17439 0.81403 0.75426 0.55892 0.91106 0.76485 0.93295 0.04686 0.22218 0.17809 1.17437 0.81406 0.75188 0.54044 0.91278 0.78183 0.92115 0.06682 0.25943 0.11239 1.17432 0.81417 0.74556 0.53773 0.84038 0.88138 0.91074 0.23493 0.13759 0.11679 1.17432 0.81417 0.74551 0.53745 0.83802 0.89212 0.90233 0.22629 0.18230 0.08114 1.17447 0.81413 0.77280 0.30855 0.78357 0.81950 0.94551 0.11495 -0.01452 -0.23100 1.17437 0.81395 0.75801 0.42403 0.90049 0.86338 0.84075 -0.12960 -0.07452 -0.00349 1.17447 0.81399 0.77264 0.54754 0.92384 0.83991 0.80131 0.07131 0.20983 0.22042 1.17441 0.81404 0.75441 0.55395 0.92499 0.85153 0.82767 0.09358 0.16618 0.20636 1.17440 0.81400 0.75577 0.56586 0.92075 0.86135 0.82113 0.06589 0.19807 0.19058 1.17441 0.81415 0.75543 0.52541 0.91328 0.86293 0.83017 0.01241 0.17383 0.16814 1.17442 0.81413 0.75606 0.52471 0.91992 0.85395 0.83042 0.02320 0.13255 0.18969 1.17445 0.81415 0.75926 0.52795 0.93752 0.84152 0.81367 0.15149 0.08300 0.12412 0.50729 0.21401 0.50662 0.21323 0.50779 0.21895 0.50773 0.21848 0.51150 0.22677 0.51346 0.23450 0.51375 0.25797 0.51380 0.25827 0.51329 0.26590 0.49431 0.19282 0.49436 0.19304 0.51496 0.25627 0.51075 0.21258 0.51553 0.25282 0.51522 0.25241 0.51528 0.25146 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 39 40 S O O N N C C C 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 0.866444 -0.542324 -0.544930 -0.073860 -0.690369 -0.088721 -0.104862 -0.219337 -0.240693 -0.213725 -0.214343 0.263625 -0.357604 -0.335134 -0.393583 -0.393641 0.512050 0.432625 -0.375261 -0.367104 -0.367793 -0.230170 -0.219050 -0.227122 0.278696 0.280147 0.273267 0.273794 0.261731 0.252039 0.228276 0.227929 0.220813 0.312875 0.312595 0.228766 0.276670 0.231654 0.232376 0.233256 0.00000 -8.30591541e-01 -3.69496514e+00 -2.37252869e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1112 -9.3917 -0.6030 9.6449 -111.4549 -148.7755 -139.1356 -38.5822 -9.4349 -7.5449 21.6671 -15.6535 -6.0136 -38.5822 -9.4349 -7.5449 -158.2026 -133.1843 -29.7313 10.6966 -289.3640 -53.4204 -8.0548 -30.9920 -3.9197 27.0122 -14572.7726 -2122.7786 -909.0023 -1144.5276 -94.3603 -616.2732 -1.9087 -55.2936 -19.2442 -2699.3399 -2936.8653 -518.9051 -132.2053 -72.2563 -166.8825 0 -1390.0938708 6.153E-9 2.665E-5 16.1089317,-11.6379815,-4.4709502,-28.6849327,-7.0145817,-5.6094627 C01 [X(C19H16N2O2S1)] -0.8305915 -3.6949651 -0.2372529 @ -0.000058322 0.000032601 -0.000048493 0.000014430 0.000012813 -0.000033368 0.000002079 0.000005236 0.000075099 0.000077348 -0.000050694 0.000052973 0.000003183 -0.000004811 0.000001457 0.000020356 0.000000451 -0.000005920 0.000034481 -0.000074036 -0.000029746 0.000016721 -0.000022323 0.000016850 0.000011512 0.000004810 0.000026657 -0.000020875 0.000029343 0.000010374 -0.000019138 0.000027070 0.000005716 -0.000109181 0.000018981 -0.000132341 -0.000025669 0.000006195 0.000023631 0.000058898 -0.000007237 0.000060834 0.000014640 -0.000025153 -0.000013946 0.000012456 -0.000025439 0.000005118 -0.000027375 0.000023914 0.000003855 -0.000008991 0.000010126 -0.000012912 -0.000005885 0.000050645 -0.000009054 0.000003406 -0.000004646 0.000010035 0.000009509 0.000006904 0.000020792 0.000004703 0.000004496 0.000007885 -0.000000948 0.000008043 -0.000009250 0.000001327 -0.000003390 0.000003564 -0.000008859 -0.000000590 -0.000009229 -0.000004836 0.000002517 -0.000004629 0.000002099 -0.000005866 -0.000003259 0.000001688 -0.000000634 -0.000002082 0.000018281 -0.000000325 -0.000011125 -0.000021282 0.000002419 -0.000010895 0.000000571 -0.000003076 0.000003658 0.000002551 0.000001081 -0.000002686 0.000006675 -0.000012664 0.000002397 0.000001110 -0.000010099 -0.000001865 0.000002677 -0.000008882 0.000001918 -0.000001270 0.000003147 0.000004373 -0.000001789 0.000000943 -0.000004104 -0.000002432 0.000002937 0.000003006 -0.000001916 0.000000605 0.000001236 -0.000001935 0.000004589 0.000003477 320.2804999999998 AuxInfo=1/0/N:24,22,23,20,21,15,16,13,14,10,11,8,9,19,18,17,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:40SO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s4;s8s12;s9s12;s10;s11;s5s15s16;;s4s18;s18;s18;s20;s21;s22s23;s8;s9;s10;s11;s13;s14;s15;s16;s19;s5;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000232589 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C19H16N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.2804999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,15,16,13,14,10,11,8,9,19,18,17,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:40SO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s4;s8s12;s9s12;s10;s11;s5s15s16;;s4s18;s18;s18;s20;s21;s22s23;s8;s9;s10;s11;s13;s14;s15;s16;s19;s5;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2162.inp" -scrdir="/scratch/" chk=000232589-Freq.chk nprocshared=4 mem=7GB #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 000232589 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 32 16 16 14 14 12 12 12 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 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 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 0 0 0 2 2 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 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 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| 0.000122 0.000028 0.016850 0.006533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.955384e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1904.1766262671 280 652 280 88 88 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 40 40 40 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 0 0 320.2804999999998 AuxInfo=1/0/N:24,22,23,20,21,15,16,13,14,10,11,8,9,19,18,17,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:40SO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s4;s8s12;s9s12;s10;s11;s5s15s16;;s4s18;s18;s18;s20;s21;s22s23;s8;s9;s10;s11;s13;s14;s15;s16;s19;s5;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.640280 0.000000 1.640759 2.890394 0.000000 6.102564 6.722173 6.751726 0.000000 6.071885 6.717302 6.720363 9.882737 0.000000 1.894683 2.832864 2.831588 4.208611 6.880626 0.000000 1.877417 2.826767 2.828046 6.896809 4.195141 3.015303 0.000000 2.845076 3.091854 4.086980 3.727371 7.371718 1.405949 3.783860 0.000000 2.842164 4.074039 3.074263 3.776048 7.424691 1.403876 3.813778 2.473005 0.000000 2.833473 3.087019 4.083289 7.393198 3.730362 3.795914 1.405995 4.107901 4.825967 0.000000 2.834302 4.079007 3.085752 7.434347 3.730503 3.806484 1.405923 4.804948 4.160019 2.466891 0.000000 4.687784 5.376056 5.374698 1.416613 8.751881 2.793379 5.533162 2.459730 2.461033 6.099826 6.115889 0.000000 4.155658 4.472077 5.205495 2.426885 8.312675 2.412370 5.010736 1.407747 2.840093 5.323269 5.879794 1.424306 0.000000 4.156488 5.201508 4.462912 2.500362 8.350700 2.414156 5.030309 2.843512 1.409748 5.888897 5.363202 1.427632 2.463155 0.000000 4.144276 4.466948 5.205821 8.329866 2.447424 5.018861 2.418016 5.314953 5.902853 1.405881 2.838274 7.110662 6.405680 6.893072 0.000000 4.145018 5.201528 4.467341 8.366955 2.447529 5.027253 2.418160 5.870274 5.373117 2.838417 1.406049 7.124981 6.875181 6.450739 2.464426 0.000000 4.681227 5.376424 5.379157 8.787499 1.390692 5.548091 2.804464 6.099139 6.148017 2.461297 2.461291 7.582857 7.117330 7.151537 1.429179 1.429146 0.000000 8.373345 9.122034 8.869444 2.438409 11.521761 6.491938 8.996059 6.121606 5.805364 9.509757 9.323562 3.750452 4.820035 4.409908 10.282146 10.110991 10.571503 0.000000 6.924906 7.738433 7.435067 1.310828 10.192396 5.054295 7.537302 4.781406 4.363691 8.097170 7.870444 2.382300 3.571935 2.988060 8.903286 8.698428 9.189674 1.471901 0.000000 9.324803 10.218436 9.714231 3.707509 11.998402 7.488626 9.795251 7.263049 6.661605 10.353937 9.951757 4.879608 6.033168 5.291700 11.009389 10.633070 11.146272 1.422010 2.498705 0.000000 9.008027 9.544017 9.592051 2.913940 12.482177 7.116621 9.779910 6.536927 6.597484 10.206032 10.263656 4.328084 5.153292 5.229066 11.056402 11.110176 11.491353 1.423892 2.524233 2.455868 0.000000 10.693909 11.533667 11.086585 4.894500 13.327570 8.840443 11.188320 8.542277 8.033805 11.712778 11.359136 6.165263 7.255915 6.647877 12.355912 12.022201 12.507874 2.459009 3.797534 1.411041 2.833957 0.000000 10.414865 10.937082 10.975665 4.319837 13.760220 8.523509 11.170628 7.930273 7.976346 11.578127 11.628869 5.734238 6.538694 6.593580 12.393596 12.441589 12.811890 2.453768 3.808910 2.826537 1.407497 2.453014 0.000000 11.187858 11.860856 11.662511 5.140801 14.155375 9.299324 11.817319 8.835954 8.613894 12.274671 12.131783 6.524432 7.473465 7.208134 12.997001 12.862922 13.283701 2.836710 4.308451 2.445754 2.450164 1.414532 1.418277 0.000000 2.944927 2.626387 4.409129 4.616477 7.278779 2.173187 3.787356 1.094888 3.453204 3.790508 5.016266 3.462419 2.191426 3.937218 5.028184 6.005909 6.024316 7.003336 5.725389 8.185187 7.299408 9.425611 8.664010 9.639214 0.000000 2.936491 4.382089 2.587461 4.687274 7.376019 2.169009 3.839860 3.451908 1.095245 5.061915 3.877823 3.465458 3.933579 2.194655 6.072016 5.128220 6.113631 6.517335 5.110420 7.236917 7.396534 8.609988 8.740187 9.283248 4.335207 0.000000 2.937786 2.620624 4.406250 7.299351 4.628555 3.805215 2.172168 3.799536 5.039827 1.095163 3.449483 6.035321 5.047001 6.030042 2.185410 3.932639 3.462025 9.517863 8.141394 10.475060 10.071999 11.799442 11.439276 12.241127 3.214095 5.436099 0.000000 2.938477 4.400284 2.615279 7.370616 4.629249 3.822251 2.171712 5.034381 3.855553 3.449297 1.095229 6.062027 6.034424 5.093416 3.932603 2.186027 3.462384 9.186360 7.738713 9.763777 10.172543 11.173131 11.527519 11.986154 5.412679 3.305960 4.336972 0.000000 5.028387 5.080444 6.189129 2.611207 8.913188 3.417358 5.813776 2.183832 3.933381 5.915912 6.772255 2.168944 1.093968 3.444158 6.945962 7.688207 7.775539 4.821253 3.803533 6.111500 4.899258 7.211883 6.214494 7.257374 2.548832 5.026499 5.495558 7.020120 0.000000 5.015250 6.168594 5.044096 2.755522 8.981607 3.411539 5.838036 3.938086 2.173550 6.792962 5.965197 2.189510 3.454761 1.095639 7.726363 7.010997 7.833884 4.103624 2.814430 4.784563 5.063963 6.124775 6.340753 6.796502 5.031098 2.532748 7.024282 5.545506 4.344264 0.000000 5.003358 5.054476 6.180239 8.908718 2.688357 5.806114 3.414935 5.887009 6.784137 2.170156 3.934402 7.753931 6.927368 7.694766 1.096218 3.458444 2.190319 10.843436 9.513750 11.592841 11.549496 12.902276 12.859267 13.491085 5.452302 7.048886 2.519804 5.028529 7.324495 8.571897 0.000000 5.004387 6.174840 5.053649 8.970225 2.688636 5.818998 3.415086 6.757323 5.953428 3.934551 2.170372 7.777303 7.683502 6.982444 3.458493 1.096230 2.190354 10.554654 9.172065 10.953097 11.640728 12.331349 12.941291 13.261689 6.988565 5.564231 5.028556 2.520714 8.537729 7.402868 4.365844 0.000000 6.727891 7.738401 7.128117 2.119750 9.582600 4.946473 7.158230 4.926999 4.088991 7.801150 7.308166 2.656619 3.925967 2.800535 8.508059 8.059539 8.633652 2.197364 1.111777 2.664983 3.490744 4.073685 4.650514 4.885602 5.930302 4.686555 7.993064 7.125005 4.368295 2.441385 9.179105 8.431790 0.000000 6.650941 7.101779 7.451091 10.346471 1.015903 7.438996 4.796966 7.772233 8.097485 4.058665 4.557800 9.250777 8.699693 8.981362 2.661161 3.373060 2.101910 11.994023 10.696092 12.500540 12.895783 13.802428 14.157008 14.582395 7.565768 8.145301 4.789847 5.523505 9.198463 9.670658 2.468248 3.701764 10.143382 0.000000 6.651417 7.447340 7.104360 10.366510 1.015885 7.442614 4.797129 8.049331 7.831769 4.557787 4.059015 9.257638 8.948744 8.745089 3.373008 2.661379 2.101920 11.889295 10.574938 12.266480 12.927102 13.590841 14.185343 14.496552 8.053824 7.672321 5.522995 4.790928 9.606081 9.276301 3.701514 2.468691 9.879609 1.742801 0.000000 9.100380 10.135142 9.405113 4.013499 11.425713 7.340388 9.432203 7.283579 6.415034 10.049213 9.444854 4.954597 6.178848 5.123892 10.622281 10.053680 10.628000 2.182708 2.705016 1.097548 3.449485 2.178621 3.924077 3.441233 8.251639 6.877180 10.282314 9.218316 6.411239 4.521013 11.250247 10.283276 2.396993 11.971562 11.617574 0.000000 8.494458 8.874353 9.158153 2.581680 12.287781 6.629944 9.381456 5.919986 6.273117 9.756000 9.995578 3.919251 4.532510 4.984699 10.687004 10.906517 11.238037 2.168439 2.722855 3.437859 1.094733 3.928402 2.189569 3.452661 6.597949 7.148547 9.521830 9.947281 4.159175 5.008066 11.150506 11.521048 3.818294 12.671357 12.801743 4.339605 0.000000 11.468861 12.392338 11.798204 5.852225 13.798910 9.649640 11.871586 9.433138 8.774651 12.421573 11.938631 7.055630 8.188643 7.418370 12.991262 12.531430 13.047028 3.451003 4.674092 2.176831 3.929313 1.095357 3.446183 2.180083 10.339880 9.272137 12.576499 11.723473 8.194755 6.813568 13.549849 12.759828 4.755813 14.290383 13.995325 2.508987 5.023746 0.000000 11.009075 11.397992 11.617749 4.990088 14.536943 9.134865 11.846904 8.437399 8.685840 12.200560 12.395323 6.383157 7.041044 7.336359 13.059523 13.242088 13.564694 3.446818 4.694008 3.922089 2.172722 3.444126 1.095561 2.181018 9.086922 9.490237 11.976850 12.321570 6.593081 7.159396 13.481869 13.793916 5.619507 14.897265 15.009444 5.019632 2.528034 4.349372 0.000000 12.277587 12.929710 12.746482 6.216471 15.192576 10.387812 12.908908 9.902441 9.703105 13.350679 13.219966 7.608091 8.529629 8.295978 14.058612 13.935315 14.344474 3.932455 5.404188 3.438704 3.441437 2.179816 2.183393 1.095746 10.684486 10.361973 13.305530 13.072135 8.266481 7.863932 14.532913 14.321206 5.961275 15.605611 15.525645 4.346616 4.360075 2.511041 2.511193 0.000000 C19H16N2O2S 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 0 0 320.2804999999998 AuxInfo=1/0/N:24,22,23,20,21,15,16,13,14,10,11,8,9,19,18,17,12,7,6,5,4,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.1,23.1/rA:40SO1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;s1;s6;s6;s7;s7;s4;s8s12;s9s12;s10;s11;s5s15s16;;s4s18;s18;s18;s20;s21;s22s23;s8;s9;s10;s11;s13;s14;s15;s16;s19;s5;s5;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4477546 0.0734347 0.0682493 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= 16290 NPrTT= 83172 LenC2= 12357 LenP2D= 37808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.31D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 256 256 257 258 258 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1389.44878863089 -1389.60017202257 -0.151383391682 -1389.58463842446 0.015533598110 -1389.07997192375 0.504666500714 -1389.07993842069 0.000033503056 -1382.81012583289 6.269812587797 -1389.09812748692 -6.288001654025 -1389.95606254909 -0.857935062174 -1390.00425494367 -0.048192394581 -1390.06401208566 -0.059757141991 -1390.08625401720 -0.022241931531 -1390.09303067981 -0.006776662619 -1390.09372265020 -0.000691970383 -1390.09385295976 -0.000130309562 -1390.09386497882 -0.000012019058 -1390.09386564209 -0.000000663275 -1390.09386576452 -0.000000122431 -1390.09386577689 -0.000000012364 -1390.09386577862 -0.000000001732 -1390.09386577904 -0.000000000421 -1390.09386577898 0.000000000062 -1390.09386577903 -0.000000000053 -1390.09386578 22 1.384058604827e+03 -7.063176692266e+03 2.384847595392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189000. IVT= 257650 IEndB= 257650 NGot= 939524096 MDV= 165428977 LenX= 165428977 LenY= 165350136 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784943447. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 1.08D+03 1.63D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 2.06D+02 3.96D+00. 120 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.04D+00 1.74D-01. 120 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 6.52D-04 3.84D-03. 100 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 2.09D-07 5.29D-05. 17 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 1.70D-11 3.91D-07. 3 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 5.06D-15 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 600 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 452.094 2.513 218.382 3.796 26.135 205.021 695.354 29.099 442.959 16.255 92.119 506.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3806.400S 2017-12-20T03:01:22.000+01:00 -88.27741 -18.74350 -18.74326 -14.02754 -14.01406 -9.97275 -9.96100 -9.95713 -9.94764 -9.93929 -9.93013 -9.92920 -9.92789 -9.92675 -9.92670 -9.92507 -9.92435 -9.92325 -9.92147 -9.92098 -9.91975 -9.91940 -9.91929 -9.91706 -7.86928 -5.88914 -5.88720 -5.88641 -0.94786 -0.87206 -0.86108 -0.85719 -0.79769 -0.78724 -0.78522 -0.71936 -0.69932 -0.69707 -0.69533 -0.68947 -0.68160 -0.63307 -0.59908 -0.57770 -0.57128 -0.56606 -0.55710 -0.54000 -0.51682 -0.49747 -0.49205 -0.48782 -0.47160 -0.46486 -0.43691 -0.43351 -0.42280 -0.41182 -0.41040 -0.40805 -0.40254 -0.39486 -0.39288 -0.39056 -0.38614 -0.37304 -0.36683 -0.36472 -0.35854 -0.35521 -0.34507 -0.32746 -0.32184 -0.32180 -0.31292 -0.30857 -0.29479 -0.26440 -0.24605 -0.24310 -0.24114 -0.23373 -0.22796 -0.22108 -0.22041 -0.21854 -0.20748 -0.19274 -0.10583 -0.06371 -0.05814 -0.05099 -0.04932 -0.04638 -0.04132 -0.00790 0.01287 0.02282 0.02313 0.04574 0.08556 0.08668 0.08970 0.09323 0.09475 0.09854 0.09980 0.10743 0.12127 0.12365 0.13405 0.13881 0.14302 0.14558 0.15181 0.15231 0.16044 0.16224 0.17855 0.18098 0.18728 0.19858 0.20557 0.21025 0.21221 0.21249 0.22406 0.24616 0.25150 0.25878 0.26560 0.26917 0.27346 0.27847 0.28348 0.29116 0.29465 0.30900 0.31274 0.31571 0.32023 0.32334 0.32508 0.33084 0.33372 0.33517 0.33819 0.34230 0.35299 0.35559 0.36186 0.36467 0.36781 0.37409 0.37824 0.37967 0.38279 0.38511 0.38833 0.39070 0.39522 0.39950 0.40051 0.40588 0.41132 0.41779 0.42073 0.42455 0.42704 0.43012 0.44468 0.44532 0.45334 0.45788 0.46455 0.47209 0.47980 0.48327 0.48932 0.50230 0.50940 0.53361 0.54423 0.56523 0.57341 0.58267 0.58813 0.60148 0.60631 0.61060 0.61523 0.61805 0.62258 0.63027 0.63568 0.64363 0.64964 0.65783 0.66528 0.69110 0.70122 0.70741 0.72384 0.73048 0.74460 0.76616 0.78753 0.79077 0.80310 0.80526 0.81954 0.85937 0.87872 0.88411 0.88751 0.89336 0.89891 0.90277 0.91886 0.93268 0.94484 0.95705 0.96209 0.99029 0.99491 1.00357 1.01044 1.02827 1.03468 1.03798 1.04253 1.07483 1.08512 1.11138 1.12234 1.15549 1.16958 1.18228 1.19729 1.21161 1.23582 1.26461 1.31957 1.33140 1.35917 1.37755 1.43514 1.45024 1.46376 1.46789 1.50478 1.54429 5.08091 5.13217 5.19296 7.48271 22.24862 22.27563 22.32972 22.49655 22.51433 22.53988 22.54374 22.55805 22.56061 22.58586 22.61097 22.63185 22.65533 22.67209 22.68957 22.69648 22.75208 22.75959 22.77239 31.47381 31.54786 41.45664 41.46565 191.74252 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 39 40 S O O N N C C C 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 0.866443 -0.542325 -0.544936 -0.073869 -0.690369 -0.088724 -0.104882 -0.219324 -0.240695 -0.213723 -0.214327 0.263638 -0.357591 -0.335135 -0.393613 -0.393637 0.512070 0.432642 -0.375254 -0.367111 -0.367803 -0.230159 -0.219054 -0.227134 0.278691 0.280140 0.273267 0.273795 0.261722 0.252038 0.228283 0.227929 0.220816 0.312874 0.312593 0.228767 0.276667 0.231651 0.232374 0.233264 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 22 23 24 S O O N N C C C C C C C C C C C C C C C C C C C 0.866443 -0.542325 -0.544936 -0.073869 -0.064902 -0.088724 -0.104882 0.059366 0.039444 0.059544 0.059468 0.263638 -0.095869 -0.083097 -0.165329 -0.165707 0.512070 0.432642 -0.154438 -0.138344 -0.091135 0.001492 0.013320 0.006130 0.00000 8.36776363e-01 3.68733733e+00 -3.19880750e-01 4.52093978e+02 2.51263285e+00 2.18382069e+02 3.79580240e+00 2.61354842e+01 2.05021361e+02 -7.7696 -0.0015 -0.0013 -0.0009 4.1512 5.5865 15.8586 20.5400 33.2034 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8071 20.4809 33.1986 45.9741 50.1978 52.1500 100.6733 112.0823 130.1522 149.0288 154.4050 179.2597 226.3028 246.5647 267.6589 272.8286 288.9921 327.3135 341.5616 362.5398 401.6907 405.3005 407.4954 413.0591 413.5309 414.3854 421.0417 463.0445 470.3196 511.6716 521.9753 544.0894 566.2569 606.5823 613.8161 620.3527 624.0327 664.2482 697.9912 723.2886 728.1149 772.3740 777.7300 807.9151 811.4899 818.2613 827.4545 837.1074 844.5167 857.8562 868.2511 919.0135 932.3118 951.9659 959.4058 963.3785 976.1393 983.0301 983.9309 988.3769 989.0171 993.4610 1008.8873 1020.7931 1021.8408 1049.3617 1055.8674 1080.6348 1107.6469 1129.1188 1161.1947 1173.1118 1178.8498 1181.4155 1186.0144 1248.5411 1284.4110 1296.7763 1312.8136 1318.7264 1357.3111 1373.0206 1397.3928 1398.7298 1400.4404 1430.1290 1440.3951 1464.5647 1484.8184 1490.1317 1572.6904 1576.7487 1586.8359 1589.4671 1610.5635 1614.3494 1619.0376 1647.1150 2944.4269 3118.8721 3130.5799 3131.9380 3132.5687 3138.3112 3145.5947 3151.1765 3156.6292 3157.8389 3159.2761 3160.1663 3169.8974 3172.6221 3564.1533 3703.4492 5.0227 4.5421 3.8486 6.3635 4.9788 4.2751 5.4863 6.7760 5.5921 7.4044 7.2912 6.6280 8.9896 5.7708 3.5172 5.9888 5.8791 5.9269 6.8170 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