Gaussian 09 GINC-KIMIK2021 CBGUSER 000224376 EM64L-G09RevD.01 2-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 260.22699999999986 0 1 AuxInfo=1/0/N:19,16,14,17,6,7,8,9,13,11,18,12,15,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:37S1OO1NNCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s2s7;s1s4;s10;s11;s12;s12;s5s13;s14;s15s16;s3s5;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s16;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31651.inp" -scrdir="/scratch/" chk=000224376.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 000224376 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 10 8 9 18 6 7 10 15 18 34 8 20 21 9 22 23 24 25 26 27 11 12 28 29 13 14 15 30 16 31 17 17 32 33 19 35 36 37 1.6737 1.4396 1.4429 1.2161 1.4899 1.4918 1.3498 1.4334 1.4131 1.0217 1.5382 1.1136 1.1167 1.5358 1.1143 1.1188 1.1039 1.1064 1.1054 1.1044 1.5047 1.5073 1.1213 1.1119 1.4002 1.4012 1.4024 1.0945 1.3977 1.0918 1.4104 1.3956 1.091 1.0859 1.5025 1.0983 1.1042 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 15 15 18 4 4 4 8 8 20 4 4 4 9 9 22 2 2 2 6 6 24 2 2 2 7 7 26 1 1 4 10 10 10 12 12 28 11 11 13 12 12 15 12 12 16 5 5 13 14 14 17 15 15 16 3 3 5 18 18 18 35 35 36 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 7 10 10 18 34 34 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 4 11 11 12 28 29 28 29 29 13 14 14 15 30 30 16 31 31 13 17 17 17 32 32 16 33 33 5 19 19 35 36 37 36 37 37 112.8093 112.0961 125.1108 122.7152 125.5656 115.6527 118.7295 109.6072 112.3209 108.4452 110.4051 110.1422 105.8352 109.3053 108.2776 111.7549 110.7098 110.2458 106.5081 110.6448 109.261 102.4832 112.1388 111.7514 110.1286 110.6034 102.3423 109.2959 111.9879 112.1043 110.0634 121.0928 118.0053 120.9 111.5955 109.1853 111.4244 108.9544 111.6069 103.7357 119.4513 120.215 120.3336 119.5393 120.3881 120.071 119.6422 120.0081 120.3465 121.7079 117.8193 120.4723 120.9347 119.5606 119.504 119.0634 121.0892 119.8458 122.4063 123.7173 113.8762 112.6571 109.7449 112.679 106.6725 108.0491 106.6944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 18 18 34 34 15 15 34 34 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 1 4 4 4 10 10 28 28 29 29 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 5 5 13 13 14 14 32 32 3 3 3 5 5 5 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 15 15 15 15 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 6 24 25 7 26 27 8 20 21 8 20 21 9 22 23 9 22 23 1 11 1 11 13 17 13 17 3 19 3 19 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 12 28 29 12 28 29 13 14 13 14 13 14 15 30 15 30 16 31 16 31 5 17 5 17 17 32 17 32 16 33 16 33 15 33 15 33 35 36 37 35 36 37 -58.3578 65.5768 -177.6333 58.8244 178.278 -65.0626 -55.1403 -178.257 65.1351 121.7116 -1.4051 -118.013 55.4466 -65.2379 177.7616 -121.4927 117.8228 0.8223 -178.2067 2.311 -1.6739 178.8438 13.8193 -166.4484 -168.8555 10.8768 -0.2379 179.6157 -177.4882 2.3654 55.1961 -67.0702 168.7129 179.4373 57.171 -67.0458 -64.0402 173.6936 49.4767 -55.8592 -169.3167 66.398 63.3302 -50.1274 -174.4127 -179.0743 67.4682 -56.8171 -102.4824 18.0225 132.0139 77.0155 -162.4796 -48.4882 -108.4382 71.7045 130.9218 -48.9355 16.9644 -162.8929 179.279 -0.2654 -0.8639 179.5918 179.704 -0.9455 -0.152 179.1985 -178.8329 1.4418 0.7129 -179.0124 0.6068 -179.7126 -178.7414 0.9391 179.2705 -0.266 -0.9937 179.4698 -0.0368 179.5056 -179.7175 -0.1751 117.5011 -1.1938 -119.9302 -62.3504 178.9548 60.2184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 222 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10579 LenP2D= 33571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.95D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00268 0.00589 0.00735 0.00838 0.00998 0.01156 0.01373 0.01519 0.01529 0.01600 0.01784 0.01883 0.02027 0.02058 0.02091 0.02106 0.02111 0.02133 0.02153 0.02346 0.03166 0.03833 0.04163 0.04918 0.05032 0.05461 0.05579 0.05798 0.06181 0.06344 0.06633 0.07233 0.07518 0.08837 0.08987 0.09037 0.09349 0.10344 0.10872 0.11628 0.11798 0.13273 0.13602 0.15340 0.15983 0.16000 0.16001 0.16006 0.16020 0.16354 0.16421 0.16667 0.16758 0.20530 0.22016 0.23045 0.23278 0.23631 0.23692 0.24075 0.24946 0.25025 0.25338 0.27491 0.27715 0.28677 0.31344 0.31499 0.31641 0.31760 0.31913 0.32041 0.32114 0.32273 0.32464 0.32775 0.33002 0.33081 0.33199 0.33245 0.33300 0.33572 0.33869 0.33958 0.34070 0.34604 0.34792 0.35326 0.36268 0.38020 0.38156 0.38508 0.41105 0.41617 0.42026 0.44073 0.44563 0.45197 0.45896 0.47037 0.50637 0.54127 0.56727 0.87548 RFO step: Lambda=-1.16770969D-07. 1 2 3 0.00130442 0.00000153 0.00000000 0.00000045 0.00000016 0.00000016 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 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 3.26301 2.77653 2.78763 2.39344 2.80801 2.80644 2.59639 2.69434 2.64135 1.93345 2.91871 2.07501 2.09403 2.90962 2.09343 2.08602 2.10124 2.08292 2.08224 2.09938 2.89727 2.89798 2.08347 2.09181 2.67293 2.67882 2.68307 2.06530 2.66808 2.07031 2.68345 2.66334 2.07025 2.07480 2.89082 2.08999 2.07710 2.08970 1.91696 1.95072 2.19673 2.13570 2.25018 2.00907 2.02379 1.91793 1.94280 1.88858 1.92714 1.90647 1.87983 1.91661 1.89342 1.88562 1.91730 1.94442 1.90550 1.94217 1.92023 1.84535 1.91646 1.92832 1.91011 1.94493 1.84124 1.91701 1.93186 1.91646 1.91098 2.15300 2.07423 2.05581 1.98800 1.84359 1.93863 1.90743 1.91637 1.86428 2.08826 2.09989 2.09451 2.09711 2.11499 2.07105 2.08851 2.08645 2.10822 2.14327 2.05171 2.08819 2.10637 2.09251 2.08430 2.09167 2.09660 2.09491 2.15851 2.14041 1.98426 1.94255 1.89457 1.94380 1.89707 1.88710 1.89779 -1.01523 1.11287 -3.10947 1.01787 3.11538 -1.10988 -0.97167 -3.11217 1.10865 2.17877 0.03827 -2.02409 0.97191 -1.12372 3.09583 -2.17817 2.00938 -0.05426 3.12483 0.00216 -0.00703 -3.12970 0.08924 -3.05839 -3.07135 0.06421 -0.00218 3.13777 -3.12465 0.01530 0.99231 -1.13798 3.03669 -3.14115 1.01174 -1.09677 -1.07702 3.07587 0.96736 -0.99247 -3.03571 1.13560 1.08858 -0.95466 -3.06654 -3.08084 1.15911 -0.95277 -1.81651 0.27693 2.29194 1.30703 -2.88270 -0.86770 -2.28361 0.89280 1.94250 -1.16427 -0.09701 3.07941 -3.10749 0.02480 -0.00062 3.13168 3.10313 -0.03323 -0.00351 -3.13987 3.13944 0.00400 0.00691 -3.12852 0.00428 -3.13565 3.14057 0.00064 -3.13902 0.00490 -0.00326 3.14066 -0.00088 3.13839 3.13906 -0.00486 2.06267 -0.02447 -2.11327 -1.07730 3.11874 1.02995 -0.00006 0.00001 0.00004 0.00000 0.00004 0.00001 -0.00003 0.00007 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00005 -0.00001 0.00000 0.00005 0.00001 0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00003 -0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 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0.00001 0.00019 -0.00015 0.00006 -0.00004 -0.00001 0.00010 0.00004 -0.00016 -0.00004 0.00011 0.00005 -0.00002 0.00007 -0.00008 0.00001 0.00004 0.00003 0.00012 -0.00001 0.00002 0.00005 -0.00023 -0.00009 0.00010 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 0.00001 0.00006 -0.00006 0.00000 0.00005 -0.00002 -0.00003 -0.00003 0.00005 -0.00002 0.00004 -0.00013 0.00009 0.00008 -0.00013 0.00016 -0.00004 -0.00003 -0.00005 0.00021 0.00014 0.00019 -0.00015 -0.00020 -0.00009 -0.00070 -0.00094 -0.00093 -0.00268 -0.00292 -0.00291 0.00076 0.00087 0.00067 0.00266 0.00277 0.00257 0.00086 0.00249 -0.00131 0.00032 0.00099 0.00100 0.00060 0.00061 -0.00029 -0.00030 0.00011 0.00010 0.00009 0.00012 0.00001 0.00028 0.00031 0.00020 0.00019 0.00022 0.00011 -0.00023 -0.00011 -0.00021 -0.00037 -0.00025 -0.00035 -0.00012 -0.00001 -0.00011 -0.00064 -0.00052 -0.00072 -0.00219 -0.00208 -0.00228 -0.00102 -0.00104 -0.00120 -0.00122 -0.00097 -0.00099 -0.00002 0.00035 0.00000 0.00036 -0.00006 -0.00003 -0.00007 -0.00004 0.00010 0.00009 -0.00026 -0.00027 0.00006 -0.00001 0.00003 -0.00005 -0.00011 -0.00005 -0.00010 -0.00004 0.00003 -0.00004 0.00010 0.00004 -0.00076 -0.00067 -0.00063 -0.00075 -0.00066 -0.00062 3.26288 2.77659 2.78765 2.39342 2.80809 2.80647 2.59627 2.69442 2.64131 1.93345 2.91875 2.07501 2.09401 2.90965 2.09339 2.08601 2.10120 2.08293 2.08225 2.09934 2.89729 2.89800 2.08348 2.09182 2.67297 2.67880 2.68314 2.06529 2.66803 2.07031 2.68342 2.66336 2.07025 2.07478 2.89077 2.08997 2.07712 2.08968 1.91725 1.95052 2.19693 2.13571 2.25019 2.00899 2.02387 1.91780 1.94291 1.88864 1.92734 1.90632 1.87973 1.91646 1.89338 1.88562 1.91731 1.94443 1.90568 1.94202 1.92029 1.84531 1.91645 1.92842 1.91015 1.94478 1.84120 1.91712 1.93191 1.91644 1.91104 2.15292 2.07424 2.05585 1.98803 1.84371 1.93863 1.90745 1.91642 1.86405 2.08817 2.09999 2.09450 2.09710 2.11503 2.07102 2.08850 2.08644 2.10823 2.14333 2.05165 2.08819 2.10642 2.09249 2.08427 2.09164 2.09665 2.09490 2.15855 2.14028 1.98435 1.94263 1.89444 1.94396 1.89703 1.88707 1.89774 -1.01502 1.11302 -3.10927 1.01773 3.11517 -1.10997 -0.97238 -3.11311 1.10772 2.17608 0.03536 -2.02700 0.97267 -1.12286 3.09650 -2.17551 2.01215 -0.05168 3.12569 0.00465 -0.00835 -3.12939 0.09023 -3.05739 -3.07075 0.06482 -0.00247 3.13747 -3.12454 0.01540 0.99241 -1.13786 3.03671 -3.14087 1.01205 -1.09657 -1.07683 3.07609 0.96747 -0.99270 -3.03582 1.13539 1.08821 -0.95491 -3.06689 -3.08097 1.15910 -0.95288 -1.81715 0.27641 2.29122 1.30484 -2.88478 -0.86997 -2.28464 0.89176 1.94130 -1.16549 -0.09798 3.07842 -3.10751 0.02515 -0.00061 3.13204 3.10307 -0.03326 -0.00359 -3.13992 3.13954 0.00409 0.00666 -3.12879 0.00434 -3.13566 3.14060 0.00060 -3.13913 0.00486 -0.00337 3.14062 -0.00085 3.13835 3.13916 -0.00482 2.06191 -0.02514 -2.11390 -1.07805 3.11808 1.02932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000017 0.005242 0.001305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.565771e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 19 19 19 10 8 9 18 6 7 10 15 18 34 8 20 21 9 22 23 24 25 26 27 11 12 28 29 13 14 15 30 16 31 17 17 32 33 19 35 36 37 1.7267 1.4693 1.4752 1.2666 1.4859 1.4851 1.3739 1.4258 1.3977 1.0231 1.5445 1.0981 1.1081 1.5397 1.1078 1.1039 1.1119 1.1022 1.1019 1.1109 1.5332 1.5335 1.1025 1.1069 1.4145 1.4176 1.4198 1.0929 1.4119 1.0956 1.42 1.4094 1.0955 1.0979 1.5298 1.106 1.0992 1.1058 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 8 6 6 7 15 15 18 4 4 4 8 8 20 4 4 4 9 9 22 2 2 2 6 6 24 2 2 2 7 7 26 1 1 4 10 10 10 12 12 28 11 11 13 12 12 15 12 12 16 5 5 13 14 14 17 15 15 16 3 3 5 18 18 18 35 35 36 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 9 7 10 10 18 34 34 8 20 21 20 21 21 9 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 4 11 11 12 28 29 28 29 29 13 14 14 15 30 30 16 31 31 13 17 17 17 32 32 16 33 33 5 19 19 35 36 37 36 37 37 109.834 111.7679 125.8632 122.3669 128.9258 115.1112 115.9549 109.8895 111.3142 108.2077 110.4172 109.2325 107.7062 109.8139 108.485 108.038 109.8535 111.4072 109.177 111.2781 110.0211 105.7308 109.8051 110.4844 109.4412 111.4366 105.4953 109.8366 110.6873 109.8052 109.491 123.3576 118.8447 117.7891 113.9042 105.6299 111.0754 109.2878 109.7997 106.8153 119.6485 120.3147 120.0067 120.1553 121.1802 118.6624 119.6625 119.5445 120.7922 122.8002 117.5543 119.6447 120.6862 119.892 119.4217 119.8438 120.1263 120.0298 123.6734 122.6367 113.6898 111.3002 108.5509 111.3715 108.6939 108.1231 108.7355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 18 18 34 34 15 15 34 34 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 1 1 1 4 4 4 10 10 28 28 29 29 11 11 14 14 11 11 13 13 12 12 30 30 12 12 31 31 5 5 13 13 14 14 32 32 3 3 3 5 5 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 8 8 8 9 9 9 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 15 15 15 15 18 18 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 6 24 25 7 26 27 8 20 21 8 20 21 9 22 23 9 22 23 1 11 1 11 13 17 13 17 3 19 3 19 2 24 25 2 24 25 2 24 25 2 26 27 2 26 27 2 26 27 12 28 29 12 28 29 13 14 13 14 13 14 15 30 15 30 16 31 16 31 5 17 5 17 17 32 17 32 16 33 16 33 15 33 15 33 35 36 37 35 36 -58.1685 63.7629 -178.1594 58.3198 178.4979 -63.5913 -55.6728 -178.314 63.5209 124.8342 2.1929 -115.9721 55.6863 -64.3847 177.3779 -124.8001 115.1289 -3.1086 179.0396 0.1238 -0.403 -179.3188 5.1131 -175.2329 -175.9751 3.6789 -0.1252 179.781 -179.0293 0.8769 56.8554 -65.2013 173.9898 -179.9749 57.9683 -62.8406 -61.7087 176.2346 55.4257 -56.8645 -173.9333 65.0648 62.3709 -54.6979 -175.6998 -176.5192 66.412 -54.5899 -104.0786 15.8671 131.3186 74.8876 -165.1668 -49.7153 -130.8413 51.1539 111.2972 -66.7076 -5.5581 176.4371 -178.0462 1.4209 -0.0352 179.4319 177.7962 -1.904 -0.2014 -179.9016 179.8766 0.2294 0.3961 -179.251 0.2451 -179.6595 179.9415 0.0369 -179.8523 0.2809 -0.1869 179.9463 -0.0504 179.8165 179.8546 -0.2785 118.1824 -1.4021 -121.0812 -61.7249 178.6906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.22699999999986 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-2.5528 -4.0445 -0.8438 16.5230 -15.7667 -0.7563 -2.5528 -4.0445 -0.8438 194.9655 -110.2726 -10.3518 113.5936 -65.4080 -22.5458 16.1292 -21.9535 -5.3483 -1.2241 -4930.8943 -2965.2205 -495.9700 169.5566 -212.5058 429.4442 115.4404 -210.7757 156.9684 -1471.6149 -945.9552 -572.8462 -21.0193 -116.3390 139.8308 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 0 260.22699999999986 AuxInfo=1/0/N:19,16,14,17,6,7,8,9,13,11,18,12,15,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:37S1OO1NNCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s2s7;s1s4;s10;s11;s12;s12;s5s13;s14;s15s16;s3s5;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s16;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.296050 0.000000 7.678439 7.113202 0.000000 2.734644 2.899666 6.064643 0.000000 7.531869 7.885221 2.349674 6.288465 0.000000 4.147843 2.488242 5.049010 1.485935 5.548146 0.000000 3.124105 2.491373 7.411276 1.485102 7.582129 2.459732 0.000000 5.058696 1.469276 5.721648 2.480949 6.676142 1.544515 2.883914 0.000000 4.272363 1.475151 7.844380 2.475153 8.406982 2.879688 1.539703 2.409487 0.000000 1.726712 4.194915 6.093733 1.373949 6.156038 2.547133 2.505580 3.623313 3.589612 0.000000 2.808291 5.093570 4.934752 2.490487 5.047358 2.963187 3.889959 4.122194 4.813569 1.533171 0.000000 3.769699 5.760941 4.272587 3.219820 3.780137 3.340538 4.583575 4.756300 5.676235 2.570566 1.533544 0.000000 5.112415 6.137868 2.914877 4.069422 2.498392 3.660625 5.475696 4.940667 6.372237 3.725253 2.549211 1.414455 0.000000 3.792051 6.478139 5.341901 3.795544 4.261395 4.186608 4.894103 5.701122 6.223714 3.090174 2.560435 1.417573 2.452692 0.000000 6.189423 7.139103 2.996340 5.180265 1.425781 4.693664 6.477424 6.007983 7.453770 4.913192 3.858068 2.456473 1.419819 2.836625 0.000000 5.145198 7.428884 5.380047 4.961270 3.730470 5.108244 5.988959 6.641398 7.322088 4.442403 3.854601 2.446209 2.823678 1.411887 2.448407 0.000000 6.198770 7.730019 4.391511 5.554937 2.433611 5.329279 6.699405 6.781281 7.878023 5.200889 4.365804 2.832761 2.454960 2.451691 1.420022 1.409378 0.000000 8.144202 7.872888 1.266553 6.648658 1.397742 5.697696 7.969470 6.559537 8.567200 6.631664 5.473976 4.487410 3.076641 5.280057 2.547712 4.985253 3.776598 0.000000 9.663701 9.138592 2.456451 8.115369 2.451943 7.086279 9.392286 7.849558 9.939460 8.151350 7.002256 5.979114 4.578234 6.663755 3.841617 6.177454 4.843464 1.529755 0.000000 4.415367 3.436081 4.023511 2.144727 4.663049 1.098050 3.420854 2.185067 3.877135 2.691820 2.487321 2.718193 2.756124 3.824395 3.879725 4.691619 4.721518 4.730190 6.158122 0.000000 4.703692 2.752854 5.204948 2.113033 5.396348 1.108113 2.719182 2.177380 3.280326 3.213842 3.662145 3.629248 3.848609 4.217065 4.591369 4.900098 5.069877 5.659028 6.958272 1.781503 0.000000 3.803848 2.769727 7.565044 2.115649 7.511943 2.730238 1.107794 3.298006 2.180927 3.178142 4.459611 4.818491 5.635613 4.929754 6.437397 5.826360 6.520322 7.987468 9.344040 3.733895 2.519206 0.000000 2.506109 3.452207 8.164091 2.106967 8.216767 3.399213 1.103873 3.870354 2.197711 2.565537 4.091304 4.900507 5.987848 5.035662 7.007815 6.208940 7.100695 8.697012 10.158690 4.235112 3.717247 1.802535 0.000000 4.973026 2.124578 5.844233 2.776677 7.026914 2.187622 3.307350 1.111930 2.694432 3.623521 4.004385 4.920435 5.138719 5.997594 6.354807 7.060130 7.221193 6.816483 8.137723 2.514222 3.098481 3.995239 4.100286 0.000000 6.083072 2.061997 5.398549 3.438198 6.532665 2.189057 3.863177 1.102232 3.337776 4.557947 4.838474 5.259329 5.159153 6.255124 6.086096 7.033769 6.966393 6.248939 7.403789 2.550772 2.490567 4.080933 4.900979 1.807529 0.000000 4.952299 2.063659 8.852060 3.434451 9.345090 3.859068 2.187117 3.334047 1.101872 4.516591 5.831765 6.641865 7.371172 7.060617 8.387679 8.111965 8.722450 9.537614 10.879415 4.903376 4.062015 2.494143 2.590086 3.679067 4.114490 0.000000 4.136876 2.126612 7.998887 2.768990 8.741358 3.300682 2.182660 2.691301 1.110942 3.586730 4.735347 5.842891 6.570572 6.512261 7.780290 7.724816 8.293614 8.827127 10.233771 4.115626 3.977944 3.099196 2.506338 2.496899 3.680175 1.806983 0.000000 2.723675 5.986758 5.577465 3.347325 5.627255 4.015310 4.611375 5.070611 5.540553 2.115898 1.102527 2.164322 3.204667 2.898687 4.429260 4.201773 4.826414 6.089365 7.593103 3.558102 4.741295 5.263152 4.583622 4.803637 5.832981 6.526649 5.313097 0.000000 3.613650 4.838706 4.372796 2.744961 4.994651 2.793753 4.184215 3.664354 4.784977 2.190089 1.106940 2.174190 2.617252 3.465816 4.035113 4.620151 4.852442 5.132399 6.642224 2.098719 3.666501 4.834028 4.553960 3.368696 4.270140 5.868362 4.598734 1.773977 0.000000 5.524940 5.953602 2.186374 4.234285 2.726937 3.596044 5.679635 4.612201 6.337413 4.009741 2.767765 2.189938 1.092910 3.450889 2.167697 3.916371 3.437020 2.768478 4.288023 2.532432 3.960140 5.954471 6.276342 4.672377 4.714662 7.384676 6.433674 3.436620 2.372747 0.000000 3.066458 6.536941 6.352875 3.724090 5.356930 4.477761 4.611115 5.946030 6.039805 2.859662 2.757145 2.177470 3.441903 1.095561 3.932160 2.185722 3.447152 6.358474 7.755954 4.326879 4.559450 4.686606 4.522010 6.204059 6.646232 6.795463 6.295684 2.886015 3.822400 4.354636 0.000000 5.562067 8.144964 6.415591 5.663486 4.601026 5.945661 6.519367 7.489465 7.938545 5.131745 4.734213 3.439730 3.919196 2.176077 3.438470 1.095528 2.168748 5.924251 7.006965 5.650171 5.649157 6.256823 6.629580 7.954817 7.917138 8.638648 8.392523 4.982710 5.592894 5.011844 2.518723 0.000000 7.218079 8.623464 4.903076 6.565485 2.649365 6.277120 7.644045 7.704918 8.828004 6.267127 5.463694 3.930691 3.451808 3.444586 2.187916 2.177295 1.097938 4.042076 4.801882 5.691670 5.905553 7.367913 8.058693 8.203768 7.807190 9.631586 9.301548 5.900933 5.930094 4.343961 4.352590 2.497008 0.000000 8.259085 8.711175 3.222970 7.102037 1.023140 6.396415 8.338019 7.562989 9.228305 6.963692 5.902604 4.533671 3.376490 4.760524 2.077933 3.944914 2.539680 2.062108 2.506786 5.576070 6.131456 8.175524 8.953178 7.976830 7.396453 10.126464 9.622118 6.440842 5.945513 3.730315 5.837199 4.631000 2.306909 0.000000 10.038526 9.232702 3.173865 8.354329 2.768764 7.271255 9.532384 8.042409 10.092308 8.513371 7.497088 6.382318 5.029899 6.934369 4.140520 6.317261 4.954865 2.189174 1.105973 6.448733 6.977069 9.358159 10.342411 8.466526 7.532157 10.966971 10.496905 8.176453 7.208394 4.870762 8.021744 7.059850 4.757930 2.572761 0.000000 10.166060 9.277968 2.562761 8.500771 3.368928 7.381838 9.775854 7.952259 10.170387 8.595837 7.440909 6.590992 5.177350 7.428966 4.673187 7.082775 5.799939 2.148995 1.099154 6.438838 7.336219 9.791811 10.584844 8.161596 7.413681 11.119923 10.404413 8.036911 6.930159 4.673720 8.506090 7.968173 5.849156 3.575390 1.791806 0.000000 10.095816 10.039049 3.189741 8.790275 2.750112 7.877700 10.112540 8.733161 10.751561 8.680535 7.438838 6.350624 4.990357 6.924747 4.126498 6.327291 4.968895 2.189953 1.105819 6.916018 7.780279 10.082808 10.808401 8.975825 8.363218 11.712284 11.013645 7.904463 7.152844 4.805131 8.012585 7.082189 4.794953 2.549379 1.790772 1.792147 0.000000 0.4952519 0.1846200 0.1475637 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= 228 228 229 229 229 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 59792 LenC2= 10402 LenP2D= 32911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.17D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1200.86488271422 -1200.85374587123 0.011136842983 -1201.06306505862 -0.209319187384 -1201.06793134176 -0.004866283145 -1201.16966968883 -0.101738347072 -1201.17207690978 -0.002407220951 -1201.17253630188 -0.000459392095 -1201.17280996623 -0.000273664349 -1201.17282519882 -0.000015232588 -1201.17292856339 -0.000103364573 -1201.17292851794 0.000000045455 -1201.17292908041 -0.000000562476 -1201.17292927580 -0.000000195387 -1201.17292930444 -0.000000028640 -1201.17292930812 -0.000000003686 -1201.17292930820 -0.000000000075 -1201.17292930819 0.000000000007 -1201.17292930823 -0.000000000039 -1201.17292931 18 1.196934090041e+03 -5.924751866922e+03 1.973547108806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.03603077e+00 -1.20735575e+00 -1.78936342e-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 36 37 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012976254 0.037479075 -0.007328816 -0.007598569 -0.018422337 -0.007567738 -0.066716361 -0.014575918 0.023282342 -0.003115371 -0.022741809 -0.003810691 -0.005322133 0.000555923 0.002427336 0.010854796 -0.002193152 0.003012215 -0.003835612 0.007104241 -0.008943514 0.005624983 -0.010356028 -0.001129926 -0.004325737 -0.001077642 -0.008964498 -0.002951527 0.003985055 0.005407511 0.001985169 0.003966415 0.025171812 -0.000448446 -0.002931105 0.004666770 -0.004528131 -0.003445239 0.005934250 -0.004916521 0.009316470 -0.002493995 0.014284095 -0.014786748 -0.001686514 0.004802325 0.008844445 -0.005944950 0.000384914 -0.002330333 0.000776996 0.060164420 0.022674627 -0.023903123 0.006291264 -0.018049183 0.003062832 -0.010235759 0.001608494 -0.006953437 -0.004137069 0.001400498 0.003917226 -0.001231156 -0.001993740 0.004666010 0.008440350 -0.006512722 0.007345467 0.002411560 0.003269123 0.005828497 0.005125239 0.004078068 0.005026416 -0.000437899 0.007996391 0.000210688 -0.001077650 0.006129563 0.001799330 -0.004112706 -0.008063801 -0.010435066 0.002204189 -0.001782136 -0.004040220 0.004424118 0.003291994 -0.001555397 -0.001886619 0.001661840 0.000440978 0.001595841 0.002371383 -0.001674066 0.006722516 -0.002132231 -0.002990404 0.000449447 -0.002531048 0.000233041 0.001899345 0.001668617 -0.005055519 -0.001687952 0.002997306 -0.000369060 0.003876905 0.003525645 0.001637218 0.066716361 0.011993049 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1201.18966119800 -1201.18976655043 -0.000105352425 -1201.18976534497 0.000001205453 -1201.18976718318 -0.000001838208 -1201.18966469394 0.000102489239 -1201.18966515419 -0.000000460248 -1201.18966493749 0.000000216697 -1201.18966530231 -0.000000364816 -1201.18966533193 -0.000000029619 -1201.18966533313 -0.000000001201 -1201.18966533328 -0.000000000152 -1201.18966533325 0.000000000027 -1201.18966533330 -0.000000000047 -1201.18966533 13 1.196196134542e+03 -5.851180353411e+03 1.937022986962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.024453 -18.772047 -18.748930 -14.054527 -14.053546 -10.019517 -9.981150 -9.963587 -9.955900 -9.952304 -9.948478 -9.936758 -9.925199 -9.916913 -9.915023 -9.914894 -9.914576 -9.905858 -9.903171 -7.626396 -5.649872 -5.643401 -5.636832 -0.961646 -0.947860 -0.888779 -0.873534 -0.784391 -0.735799 -0.720252 -0.703695 -0.691928 -0.664492 -0.640236 -0.629135 -0.599368 -0.582395 -0.561200 -0.551217 -0.526955 -0.501278 -0.486409 -0.448324 -0.447053 -0.439239 -0.436929 -0.434179 -0.427856 -0.417892 -0.415712 -0.398629 -0.394769 -0.381853 -0.377880 -0.370341 -0.367096 -0.363188 -0.356005 -0.355707 -0.339492 -0.333810 -0.328176 -0.318783 -0.316087 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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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74103 1.22738 0.97735 1.00957 1.05640 0.90097 1.80288 1.79021 1.80299 0.21136 0.21328 0.21146 0.74015 0.58128 0.73960 0.82162 0.37799 0.86358 1.13243 0.85934 0.95089 0.90068 1.12188 1.05534 1.22283 0.31326 0.28422 0.39804 1.13252 0.85921 0.97276 0.86349 1.08186 1.24784 1.04889 0.28344 0.42928 0.34577 1.15924 0.83105 0.82679 0.68015 1.02906 0.96531 1.06791 0.20724 0.03935 0.22932 1.15915 0.83112 0.82419 0.74752 1.01205 1.01362 1.09292 0.23518 0.18499 0.34762 1.17429 0.81416 0.73476 0.63776 0.91553 0.76671 0.96699 0.10369 0.04147 0.22102 1.17429 0.81418 0.73545 0.61543 0.80829 0.96856 0.87306 0.07351 0.14818 0.14701 1.17440 0.81417 0.74501 0.60725 0.78280 0.94225 0.86349 0.06564 0.16866 0.13940 1.17441 0.81418 0.74626 0.60481 0.89872 0.72147 0.96718 0.12395 0.04254 0.20822 1.17462 0.81402 0.76731 0.57378 0.83343 0.88031 0.77221 0.18876 0.02191 0.20163 1.17423 0.81408 0.72102 0.70706 0.84689 0.95580 0.88927 0.03910 0.30533 0.16985 1.17442 0.81393 0.75663 0.39642 0.85937 0.88136 0.83077 -0.05761 -0.21444 -0.01219 1.17432 0.81395 0.74501 0.59283 0.87205 0.90645 0.85846 0.17433 0.19995 0.24639 1.17436 0.81404 0.74983 0.57028 0.89174 0.89585 0.83359 0.12509 0.20343 0.14959 1.17439 0.81405 0.76504 0.30982 0.87346 0.82431 0.87226 -0.07808 -0.04215 0.00112 1.17441 0.81412 0.75606 0.52095 0.88274 0.88222 0.84078 0.02502 0.10849 0.18874 1.17433 0.81410 0.74480 0.57442 0.90014 0.88328 0.84623 0.20320 0.14586 0.19340 1.17458 0.81420 0.79363 0.24856 0.86728 0.83109 0.76859 0.05353 0.10729 0.12933 1.17419 0.81430 0.72484 0.72603 0.89134 0.91144 0.93653 0.18186 0.20717 0.23035 0.51389 0.22614 0.50985 0.25094 0.51065 0.25767 0.49972 0.24170 0.51177 0.29217 0.51414 0.25593 0.51460 0.25822 0.51176 0.28164 0.50570 0.21477 0.51130 0.25864 0.50598 0.18535 0.51102 0.22118 0.51572 0.25658 0.51524 0.26317 0.49778 0.19125 0.50498 0.25742 0.50486 0.22551 0.50501 0.25731 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 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.069095 -0.238912 -0.265053 -0.035424 -0.448364 -0.376360 -0.357958 -0.303060 -0.301745 -0.227985 -0.622640 0.571338 -0.583740 -0.407800 0.485779 -0.193539 -0.479765 0.211924 -0.798034 0.259963 0.239214 0.231683 0.258576 0.196055 0.229934 0.227179 0.206603 0.279528 0.230063 0.308665 0.267795 0.227707 0.221583 0.310967 0.237603 0.269633 0.237683 0.00000 1.81518902e+00 -1.08763951e+00 -8.73441109e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6137 -2.7645 -2.2201 5.8188 -98.8908 -135.9182 -121.9101 -2.3740 -5.4166 -2.7708 20.0155 -17.0118 -3.0037 -2.3740 -5.4166 -2.7708 215.4376 -115.8522 -44.0595 99.8500 -60.7365 -30.1181 19.8103 -8.4778 -32.0389 18.0599 -5628.7222 -2874.9904 -686.1282 281.9992 -306.4927 711.2773 113.8685 -322.2969 165.4796 -1584.1401 -1137.6149 -598.3775 -66.6157 -131.8676 234.2820 0 -1201.1896653 4.532E-9 3.106E-5 14.8810688,-12.6478641,-2.2332047,-1.7650345,-4.0271196,-2.0599889 C01 [X(C14H18N2O2S1)] 1.815189 -1.0876395 -0.8734411 @ 0.000016498 -0.000053924 -0.000011244 0.000030596 -0.000001968 -0.000011146 0.000002534 -0.000022603 -0.000009908 0.000084462 0.000069111 -0.000006272 0.000063649 -0.000097296 0.000017908 -0.000024801 -0.000028161 -0.000004848 -0.000046264 -0.000037426 -0.000005007 -0.000004096 -0.000023266 0.000026105 -0.000046968 0.000064145 0.000020835 -0.000101528 0.000034375 0.000056718 -0.000044099 0.000013750 -0.000048099 0.000014961 0.000042656 -0.000032622 -0.000040329 -0.000021102 0.000054604 0.000026905 0.000015083 -0.000026327 -0.000012338 0.000051003 -0.000023475 -0.000042060 0.000017214 0.000024202 0.000047808 -0.000064699 0.000000295 0.000017518 0.000014552 -0.000001051 -0.000053831 0.000078745 -0.000020253 0.000010575 0.000007076 -0.000024353 0.000004569 -0.000014766 0.000015397 0.000000778 0.000008424 0.000014756 0.000028622 0.000004390 -0.000003489 0.000014249 -0.000002606 -0.000006963 -0.000001305 -0.000001950 -0.000007038 0.000003735 -0.000002754 -0.000007395 0.000007711 0.000005289 -0.000011635 0.000016475 -0.000034300 0.000023444 0.000010689 0.000021321 0.000043374 0.000007000 -0.000011863 -0.000016288 -0.000005610 -0.000005309 0.000004373 0.000002246 0.000005181 -0.000008337 -0.000001609 0.000018229 0.000001339 -0.000015612 0.000022260 -0.000016124 0.000016978 -0.000024593 0.000000883 -0.000005223 -0.000014785 0.000008086 0.000017112 -0.000029432 -0.000010447 260.22699999999986 AuxInfo=1/0/N:19,16,14,17,6,7,8,9,13,11,18,12,15,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:37S1OO1NNCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s2s7;s1s4;s10;s11;s12;s12;s5s13;s14;s15s16;s3s5;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s16;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000224376 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C14H18N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.22699999999986 0 1 AuxInfo=1/0/N:19,16,14,17,6,7,8,9,13,11,18,12,15,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:37S1OO1NNCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s2s7;s1s4;s10;s11;s12;s12;s5s13;s14;s15s16;s3s5;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s16;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26732.inp" -scrdir="/scratch/" chk=000224376-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 000224376 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000222 0.000066 0.058463 0.024615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.170681e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1516.7715630959 234 540 234 74 74 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 37 37 37 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 0 260.22699999999986 AuxInfo=1/0/N:19,16,14,17,6,7,8,9,13,11,18,12,15,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:37S1OO1NNCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s2s7;s1s4;s10;s11;s12;s12;s5s13;s14;s15s16;s3s5;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s16;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.296049 0.000000 7.678439 7.113202 0.000000 2.734643 2.899667 6.064643 0.000000 7.531868 7.885221 2.349675 6.288466 0.000000 4.147842 2.488242 5.049011 1.485935 5.548147 0.000000 3.124104 2.491373 7.411276 1.485102 7.582129 2.459732 0.000000 5.058695 1.469276 5.721649 2.480949 6.676143 1.544515 2.883914 0.000000 4.272363 1.475151 7.844380 2.475153 8.406983 2.879689 1.539703 2.409486 0.000000 1.726712 4.194915 6.093733 1.373949 6.156038 2.547133 2.505581 3.623313 3.589613 0.000000 2.808291 5.093571 4.934752 2.490487 5.047358 2.963187 3.889959 4.122194 4.813569 1.533170 0.000000 3.769698 5.760941 4.272587 3.219820 3.780137 3.340538 4.583576 4.756301 5.676235 2.570566 1.533544 0.000000 5.112415 6.137868 2.914877 4.069422 2.498392 3.660625 5.475696 4.940667 6.372237 3.725253 2.549212 1.414455 0.000000 3.792051 6.478140 5.341901 3.795544 4.261394 4.186609 4.894104 5.701122 6.223715 3.090174 2.560436 1.417574 2.452692 0.000000 6.189422 7.139103 2.996340 5.180266 1.425781 4.693664 6.477424 6.007984 7.453771 4.913192 3.858069 2.456473 1.419819 2.836625 0.000000 5.145197 7.428884 5.380047 4.961269 3.730470 5.108244 5.988959 6.641398 7.322088 4.442403 3.854601 2.446209 2.823678 1.411886 2.448407 0.000000 6.198769 7.730018 4.391511 5.554937 2.433611 5.329279 6.699405 6.781281 7.878023 5.200889 4.365804 2.832761 2.454959 2.451690 1.420021 1.409378 0.000000 8.144201 7.872888 1.266552 6.648658 1.397743 5.697696 7.969470 6.559538 8.567200 6.631663 5.473976 4.487409 3.076641 5.280058 2.547712 4.985253 3.776598 0.000000 9.663701 9.138592 2.456451 8.115369 2.451944 7.086279 9.392287 7.849559 9.939460 8.151350 7.002257 5.979114 4.578234 6.663755 3.841618 6.177455 4.843464 1.529755 0.000000 4.415366 3.436081 4.023511 2.144727 4.663049 1.098051 3.420854 2.185068 3.877136 2.691819 2.487321 2.718192 2.756124 3.824395 3.879725 4.691619 4.721517 4.730190 6.158123 0.000000 4.703691 2.752853 5.204948 2.113033 5.396348 1.108113 2.719182 2.177379 3.280325 3.213842 3.662145 3.629248 3.848609 4.217065 4.591369 4.900098 5.069877 5.659028 6.958273 1.781503 0.000000 3.803848 2.769727 7.565045 2.115650 7.511943 2.730238 1.107795 3.298005 2.180927 3.178143 4.459611 4.818491 5.635613 4.929755 6.437397 5.826360 6.520322 7.987468 9.344040 3.733895 2.519206 0.000000 2.506109 3.452208 8.164091 2.106968 8.216767 3.399213 1.103873 3.870354 2.197712 2.565538 4.091304 4.900507 5.987848 5.035662 7.007815 6.208940 7.100694 8.697012 10.158690 4.235112 3.717246 1.802536 0.000000 4.973025 2.124578 5.844233 2.776677 7.026914 2.187622 3.307349 1.111929 2.694432 3.623521 4.004385 4.920434 5.138718 5.997595 6.354807 7.060130 7.221192 6.816482 8.137723 2.514222 3.098480 3.995239 4.100286 0.000000 6.083072 2.061997 5.398549 3.438199 6.532666 2.189057 3.863177 1.102233 3.337776 4.557947 4.838474 5.259329 5.159153 6.255125 6.086096 7.033769 6.966392 6.248939 7.403789 2.550772 2.490567 4.080933 4.900980 1.807529 0.000000 4.952298 2.063660 8.852060 3.434451 9.345090 3.859068 2.187117 3.334046 1.101872 4.516591 5.831765 6.641865 7.371172 7.060617 8.387679 8.111965 8.722450 9.537615 10.879415 4.903376 4.062015 2.494143 2.590086 3.679067 4.114491 0.000000 4.136876 2.126613 7.998887 2.768990 8.741359 3.300682 2.182660 2.691300 1.110942 3.586731 4.735347 5.842891 6.570572 6.512262 7.780291 7.724816 8.293614 8.827127 10.233771 4.115626 3.977944 3.099197 2.506339 2.496899 3.680175 1.806983 0.000000 2.723675 5.986759 5.577465 3.347325 5.627254 4.015310 4.611375 5.070612 5.540553 2.115898 1.102527 2.164322 3.204668 2.898688 4.429261 4.201773 4.826413 6.089364 7.593103 3.558102 4.741295 5.263152 4.583622 4.803637 5.832981 6.526649 5.313098 0.000000 3.613650 4.838706 4.372796 2.744961 4.994652 2.793754 4.184215 3.664354 4.784978 2.190089 1.106940 2.174190 2.617252 3.465817 4.035114 4.620151 4.852442 5.132400 6.642225 2.098719 3.666501 4.834029 4.553960 3.368696 4.270141 5.868362 4.598734 1.773977 0.000000 5.524939 5.953602 2.186375 4.234285 2.726938 3.596044 5.679635 4.612202 6.337413 4.009740 2.767765 2.189937 1.092909 3.450889 2.167698 3.916371 3.437019 2.768478 4.288024 2.532432 3.960141 5.954472 6.276342 4.672376 4.714662 7.384676 6.433675 3.436619 2.372747 0.000000 3.066458 6.536942 6.352875 3.724091 5.356930 4.477762 4.611115 5.946031 6.039806 2.859662 2.757145 2.177470 3.441904 1.095561 3.932160 2.185722 3.447152 6.358474 7.755955 4.326880 4.559450 4.686606 4.522010 6.204059 6.646233 6.795463 6.295685 2.886016 3.822401 4.354636 0.000000 5.562066 8.144964 6.415592 5.663486 4.601026 5.945661 6.519368 7.489465 7.938545 5.131745 4.734213 3.439730 3.919196 2.176077 3.438470 1.095528 2.168749 5.924251 7.006967 5.650171 5.649158 6.256823 6.629579 7.954817 7.917139 8.638648 8.392523 4.982711 5.592895 5.011845 2.518722 0.000000 7.218079 8.623464 4.903076 6.565486 2.649365 6.277120 7.644046 7.704918 8.828005 6.267127 5.463694 3.930691 3.451808 3.444585 2.187915 2.177296 1.097939 4.042077 4.801883 5.691670 5.905554 7.367913 8.058693 8.203767 7.807190 9.631586 9.301549 5.900934 5.930094 4.343961 4.352590 2.497008 0.000000 8.259084 8.711175 3.222969 7.102037 1.023139 6.396415 8.338020 7.562990 9.228305 6.963692 5.902604 4.533671 3.376490 4.760524 2.077933 3.944915 2.539680 2.062107 2.506786 5.576070 6.131456 8.175524 8.953178 7.976829 7.396453 10.126464 9.622118 6.440842 5.945514 3.730315 5.837199 4.631001 2.306910 0.000000 10.038525 9.232702 3.173864 8.354329 2.768764 7.271254 9.532384 8.042409 10.092308 8.513371 7.497088 6.382317 5.029898 6.934369 4.140520 6.317262 4.954865 2.189174 1.105973 6.448732 6.977069 9.358158 10.342411 8.466525 7.532156 10.966971 10.496905 8.176453 7.208394 4.870762 8.021744 7.059851 4.757931 2.572761 0.000000 10.166060 9.277968 2.562760 8.500771 3.368929 7.381838 9.775854 7.952259 10.170387 8.595836 7.440909 6.590991 5.177350 7.428966 4.673188 7.082776 5.799940 2.148995 1.099154 6.438837 7.336220 9.791811 10.584844 8.161595 7.413680 11.119923 10.404413 8.036911 6.930160 4.673720 8.506090 7.968174 5.849157 3.575390 1.791807 0.000000 10.095815 10.039049 3.189740 8.790275 2.750112 7.877699 10.112540 8.733161 10.751561 8.680535 7.438838 6.350623 4.990356 6.924747 4.126498 6.327292 4.968896 2.189953 1.105819 6.916017 7.780279 10.082808 10.808401 8.975824 8.363218 11.712284 11.013645 7.904463 7.152844 4.805131 8.012585 7.082190 4.794954 2.549379 1.790773 1.792146 0.000000 C14H18N2O2S 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 0 260.22699999999986 AuxInfo=1/0/N:19,16,14,17,6,7,8,9,13,11,18,12,15,10,5,4,3,2,1/E:(5,6)(7,8)/CRV:2.3,3.3,4.3,9.3,11.3,12.3,13.3,14.3,17.1,19.1/rA:37S1OO1NNCCCCC3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s2s6;s2s7;s1s4;s10;s11;s12;s12;s5s13;s14;s15s16;s3s5;s18;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s16;s17;s5;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4952519 0.1846200 0.1475637 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= 11935 NPrTT= 59792 LenC2= 10402 LenP2D= 32911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 6.17D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 226 226 226 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1200.88368008937 -1200.82096146621 0.062718623164 -1201.06811897436 -0.247157508155 -1201.06230655113 0.005812423226 -1201.16525478011 -0.102948228973 -1201.18805660062 -0.022801820509 -1201.18922069413 -0.001164093514 -1201.18963125864 -0.000410564506 -1201.18969909914 -0.000067840507 -1201.18970145526 -0.000002356119 -1201.18977629497 -0.000074839708 -1201.18977664878 -0.000000353814 -1201.18977658701 0.000000061774 -1201.18977695231 -0.000000365299 -1201.18977697743 -0.000000025117 -1201.18977697847 -0.000000001046 -1201.18977697854 -0.000000000069 -1201.18977697856 -0.000000000015 -1201.18977697854 0.000000000015 -1201.18977698 19 1.196195490556e+03 -5.851179405301e+03 1.937022574671e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501051. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 4.10D+02 9.29D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.73D+02 2.47D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 4.45D-01 5.53D-02. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 2.08D-04 1.11D-03. 77 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 2.78D-08 1.59D-05. 7 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 3.58D-12 1.77D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.74D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 531 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.779 30.212 203.827 11.101 -10.474 135.810 369.879 86.071 416.954 38.806 -30.588 263.063 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2960.900S Sat Dec 2 13:24:57 2017 -88.02446 -18.77206 -18.74893 -14.05452 -14.05355 -10.01952 -9.98115 -9.96359 -9.95591 -9.95232 -9.94849 -9.93676 -9.92521 -9.91691 -9.91503 -9.91490 -9.91459 -9.90587 -9.90319 -7.62640 -5.64988 -5.64341 -5.63684 -0.96165 -0.94787 -0.88878 -0.87354 -0.78442 -0.73580 -0.72025 -0.70370 -0.69193 -0.66449 -0.64024 -0.62913 -0.59937 -0.58240 -0.56120 -0.55122 -0.52696 -0.50128 -0.48642 -0.44833 -0.44707 -0.43924 -0.43693 -0.43418 -0.42786 -0.41790 -0.41571 -0.39863 -0.39477 -0.38185 -0.37788 -0.37034 -0.36709 -0.36319 -0.35600 -0.35571 -0.33949 -0.33381 -0.32818 -0.31878 -0.31609 -0.29766 -0.29074 -0.27374 -0.26865 -0.23024 -0.21956 -0.21430 -0.20349 -0.18712 -0.16618 -0.06071 -0.05936 -0.04255 -0.01312 0.03695 0.04089 0.06703 0.07365 0.08147 0.08598 0.08944 0.09439 0.10109 0.11028 0.11263 0.11921 0.12395 0.12933 0.13663 0.14169 0.14330 0.14788 0.15893 0.16485 0.16655 0.16956 0.17214 0.17614 0.18368 0.18873 0.19442 0.19911 0.20655 0.21112 0.21644 0.22594 0.23630 0.24175 0.24835 0.25911 0.26166 0.27078 0.27372 0.28303 0.28663 0.28919 0.29617 0.30315 0.31079 0.31393 0.32502 0.33347 0.34569 0.34611 0.34903 0.36120 0.36294 0.36499 0.36777 0.37731 0.37997 0.39199 0.39763 0.40029 0.41405 0.42374 0.43178 0.43731 0.44897 0.46196 0.47980 0.48443 0.49217 0.49698 0.50964 0.51642 0.52757 0.53966 0.56015 0.57157 0.58703 0.59719 0.60006 0.62807 0.63445 0.63956 0.65691 0.67106 0.67609 0.69575 0.70427 0.73182 0.74919 0.75891 0.77118 0.80311 0.81984 0.84997 0.86628 0.87306 0.88696 0.90311 0.90949 0.92055 0.92858 0.93962 0.95702 0.97197 0.98716 1.00272 1.01310 1.02793 1.03073 1.04114 1.04637 1.06984 1.07472 1.09925 1.11610 1.13096 1.14127 1.14890 1.16631 1.17927 1.19970 1.22060 1.22162 1.26962 1.30367 1.35008 1.38958 1.40451 1.43205 1.49355 1.49505 1.66312 1.68724 5.16721 5.20149 5.22093 7.43216 22.29877 22.39923 22.44631 22.49114 22.53611 22.55977 22.56317 22.59077 22.60049 22.64245 22.64747 22.67046 22.71196 22.78216 31.48207 31.48855 41.50791 41.53235 191.66968 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 S O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.069027 -0.238858 -0.264964 -0.035421 -0.448226 -0.376494 -0.357881 -0.302995 -0.301891 -0.228191 -0.622478 0.571294 -0.583480 -0.407895 0.485539 -0.193505 -0.479718 0.211655 -0.797999 0.259999 0.239281 0.231692 0.258575 0.196058 0.229924 0.227193 0.206663 0.279498 0.230054 0.308586 0.267803 0.227714 0.221600 0.310958 0.237607 0.269639 0.237688 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 S O O N N C C C C C C C C C C C C C C -0.069027 -0.238858 -0.264964 -0.035421 -0.137268 0.122786 0.132387 0.122987 0.131965 -0.228191 -0.112926 0.571294 -0.274894 -0.140091 0.485539 0.034208 -0.258118 0.211655 -0.053065 0.00000 1.94057110e+00 4.10848470e-01 1.14285104e+00 2.32779405e+02 3.02118321e+01 2.03827108e+02 1.11010150e+01 -1.04738505e+01 1.35809606e+02 -74.9981 -0.0017 -0.0004 0.0012 4.5425 7.8773 9.5385 14.2372 33.5389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -74.9936 13.1925 33.5027 49.3426 59.5432 61.7363 90.9248 97.7752 118.9845 169.7674 202.7503 235.9649 255.5612 285.9383 295.9806 330.1535 352.2607 379.6238 396.0934 417.9006 440.5544 460.1270 475.4468 498.7424 521.4262 548.0569 582.6492 593.8118 624.4448 647.6500 654.4123 696.7972 715.7010 761.7329 793.4454 808.8647 825.3750 831.3882 899.2407 900.9372 920.3320 932.7049 935.1854 959.1762 983.0538 984.6549 1000.1989 1011.4082 1023.1044 1030.8607 1045.3682 1070.8062 1095.9414 1100.9517 1111.4293 1155.8084 1163.3222 1183.9119 1186.2336 1203.6223 1230.7973 1248.7300 1260.8825 1271.8386 1274.9645 1294.1868 1310.9202 1325.3947 1339.7136 1347.3686 1367.4613 1375.4072 1386.6523 1427.9198 1440.5896 1445.9351 1448.6393 1451.3869 1456.3405 1467.9676 1468.4316 1472.7279 1488.2743 1519.7117 1601.9676 1615.8607 1630.7116 2951.8092 2963.4738 2987.0540 2987.6278 2995.3102 2998.3103 3063.0712 3071.4188 3072.6960 3086.9919 3091.2609 3112.0255 3123.6934 3135.1152 3136.6156 3156.7016 3167.3234 3521.5471 1.0519 6.1815 5.2305 4.6957 5.2017 4.1010 3.9255 4.8102 5.8152 3.5766 3.3522 5.3455 3.8652 3.3109 3.0674 4.7624 3.5876 4.6479 2.2107 2.4182 2.8355 2.7332 4.3568 5.2854 4.1762 3.2227 2.5999 3.6267 3.0352 1.2452 5.2635 2.6220 3.1733 3.4379 4.0522 1.8026 1.8210 2.6668 2.0523 1.6140 3.4557 1.8347 2.6407 1.9970 1.3910 5.0687 1.8310 2.4132 2.3128 1.6602 2.1635 3.8043 2.0666 1.9971 3.0827 1.5365 1.7593 1.1006 1.1250 1.8099 3.0940 1.3564 1.5781 1.8919 1.3729 1.3957 1.3870 1.2541 1.2412 1.3639 1.2631 1.2418 6.7954 2.4815 1.4354 1.1377 1.0848 1.2533 1.1070 1.4911 1.0547 2.0938 1.3094 2.0495 6.0459 5.9857 4.9517 1.0683 1.0676 1.0607 1.0383 1.0680 1.0652 1.1015 1.0960 1.0983 1.0961 1.0986 1.0887 1.0932 1.0903 1.0979 1.0985 1.0930 1.0764 0.0035 0.0006 0.0035 0.0067 0.0109 0.0092 0.0191 0.0271 0.0485 0.0607 0.0812 0.1754 0.1487 0.1595 0.1583 0.3058 0.2623 0.3947 0.2043 0.2488 0.3242 0.3409 0.5803 0.7746 0.6690 0.5703 0.5200 0.7535 0.6973 0.3077 1.3281 0.7501 0.9577 1.1753 1.5031 0.6949 0.7309 1.0861 0.9778 0.7719 1.7246 0.9404 1.3607 1.0825 0.7920 2.8954 1.0792 1.4544 1.4263 1.0395 1.3930 2.5701 1.4624 1.4262 2.2436 1.2093 1.4028 0.9089 0.9327 1.5448 2.7615 1.2461 1.4782 1.8031 1.3149 1.3773 1.4043 1.2980 1.3125 1.4589 1.3916 1.3841 7.6984 2.9811 1.7552 1.4014 1.3413 1.5555 1.3833 1.8932 1.3400 2.6757 1.7088 2.7889 9.1415 9.2081 7.7582 5.4842 5.5241 5.5761 5.4607 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