Gaussian 09 GINC-KIMIK2031 CBGUSER 000092387 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.2309999999999 0 1 AuxInfo=1/0/N:8,9,19,14,15,16,17,6,7,10,11,13,18,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:40SOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s6;s2s7;s3s5;s12;s13;s13;s14;s15;s1s16s17;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24962.inp" -scrdir="/scratch/" chk=000092387.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000092387 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 19 18 19 10 11 12 5 6 7 8 9 12 10 20 21 11 22 23 24 25 26 27 28 29 30 31 32 33 13 14 15 16 34 17 35 18 36 18 37 38 39 40 1.7822 1.815 1.4281 1.4281 1.2312 1.4613 1.4697 1.4695 1.5307 1.5302 1.5397 1.5259 1.0932 1.094 1.5259 1.0932 1.0935 1.1001 1.0926 1.0927 1.097 1.0966 1.095 1.0949 1.097 1.097 1.095 1.4773 1.3836 1.3834 1.3949 1.086 1.3949 1.0862 1.3949 1.087 1.3949 1.0873 1.093 1.0934 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 A74 18 10 5 5 6 4 4 4 8 8 9 4 4 4 10 10 20 4 4 4 11 11 22 5 5 5 24 24 25 5 5 5 27 27 28 2 2 2 6 6 30 2 2 2 7 7 32 3 3 5 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 1 1 1 38 38 39 1 2 4 4 4 5 5 5 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 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 19 11 6 7 7 8 9 12 9 12 12 10 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 5 13 13 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 38 39 40 39 40 40 101.7353 110.8153 110.8025 110.7965 110.0289 106.8713 107.9128 105.9976 111.1098 114.6066 109.962 109.8504 113.6876 112.7673 106.8145 105.4244 107.8063 109.8257 113.5475 112.6783 105.2656 106.1935 108.8186 108.0019 115.6745 115.6413 103.6915 102.8704 109.4371 111.9136 110.2 113.6138 106.0957 108.7969 105.7776 110.3889 107.6113 109.5322 110.0204 111.6317 107.5325 110.375 109.476 107.6547 111.6459 110.0558 107.5103 122.675 116.8122 120.5092 119.1719 119.1754 121.6527 119.1783 121.2817 119.5393 119.169 121.2737 119.5571 119.9975 118.7031 121.2975 120.0059 118.9448 121.0493 119.999 120.0044 119.9966 110.7723 110.3565 109.1025 109.4501 108.4647 108.6435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 19 19 18 18 18 11 11 11 10 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 12 12 12 4 4 8 8 9 9 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 5 5 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 37 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 19 19 19 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 16 17 38 39 40 6 30 31 7 32 33 8 9 12 8 9 12 10 20 21 10 20 21 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 13 3 13 3 13 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 1 17 1 17 1 16 1 16 -59.9996 120.0074 65.9101 -55.4621 -174.7595 -59.7301 -179.8083 63.5782 59.7741 -63.5048 179.9139 62.6503 -177.775 -60.0056 -59.7751 59.7996 177.569 -179.4837 60.8977 -62.2141 -56.6124 -176.2311 60.6572 179.5233 61.9797 -62.3159 56.6485 -60.8951 174.8092 179.2289 -65.1542 64.6605 61.7381 177.355 -52.8303 -63.6643 51.9527 -178.2327 47.9128 165.7154 -75.7918 164.7681 -77.4293 41.0636 -67.2731 50.5295 169.0224 -33.1015 147.6029 -150.7065 29.998 83.2928 -96.0028 57.9472 176.5653 -64.1327 -178.3212 -59.7031 59.5989 -63.8164 54.8018 174.1037 -58.0336 63.9746 -176.7187 64.5554 -173.4363 -54.1297 179.8608 -58.1309 61.1757 -89.3343 90.6708 90.0013 -89.9936 -179.9803 0.3349 0.0145 -179.6703 179.9913 -0.1548 -0.0035 179.8505 -0.0139 -179.5196 179.6766 0.1708 -0.0082 179.9836 -179.8647 0.1271 -179.9905 0.0024 -0.4978 179.4951 -179.9983 0.0087 0.0101 -179.9829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 240 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= 12880 NPrTT= 64007 LenC2= 11239 LenP2D= 35879. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.94D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00326 0.00359 0.00401 0.00752 0.00921 0.01116 0.01186 0.01391 0.01671 0.01892 0.02038 0.02125 0.02138 0.02163 0.02193 0.02231 0.02238 0.02281 0.02998 0.03308 0.04273 0.04494 0.05025 0.05190 0.05242 0.05370 0.05490 0.05610 0.05733 0.05801 0.06095 0.06336 0.06397 0.06866 0.07280 0.08877 0.09005 0.09163 0.09383 0.09680 0.10563 0.10893 0.11511 0.11656 0.13003 0.14508 0.14994 0.15370 0.15608 0.15918 0.15920 0.15983 0.16017 0.16023 0.16072 0.16126 0.16234 0.16345 0.16548 0.16964 0.17610 0.20533 0.21070 0.21834 0.21937 0.22607 0.23139 0.24031 0.24662 0.24994 0.25556 0.27170 0.27874 0.28092 0.28368 0.29207 0.29953 0.30820 0.33249 0.33688 0.34001 0.34030 0.34074 0.34210 0.34245 0.34258 0.34355 0.34391 0.34417 0.34438 0.34443 0.34476 0.34496 0.34528 0.34535 0.35048 0.35071 0.35143 0.35210 0.35259 0.36310 0.36777 0.38524 0.40142 0.41369 0.42395 0.43367 0.44963 0.46561 0.47615 0.48342 0.57633 0.89176 RFO step: Lambda=-2.08868689D-08. 1 2 3 0.00271437 0.00000371 0.00000000 0.00000233 0.00000005 0.00000005 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 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 A68 A69 A70 A71 A72 A73 A74 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 D97 D98 D99 3.44783 3.54719 2.78708 2.77720 2.39248 2.83592 2.81311 2.80440 2.95932 2.94697 2.97476 2.90368 2.08082 2.11255 2.91218 2.11665 2.08385 2.07996 2.08644 2.08980 2.08577 2.07927 2.08712 2.08425 2.09767 2.10060 2.08519 2.86226 2.69170 2.69448 2.65590 2.06894 2.65688 2.06331 2.67850 2.06779 2.68275 2.07056 2.08026 2.08033 2.07997 1.79331 1.90447 2.02029 2.03594 1.90481 1.93254 1.89542 1.89246 1.94157 1.94282 1.85648 1.90928 1.91335 1.95123 1.89494 1.89260 1.90151 1.90957 1.96364 1.92827 1.89244 1.88187 1.88592 1.98023 1.94263 1.89812 1.87654 1.87855 1.88454 1.90689 1.95197 1.94140 1.87956 1.90516 1.87729 1.94086 1.83840 1.91700 1.94111 1.90538 1.92040 1.95079 1.91535 1.84181 1.90199 1.93592 1.91739 2.09555 2.05836 2.12927 2.02324 2.21628 2.04346 2.13115 2.05179 2.10023 2.11766 2.11745 2.04792 2.09312 2.07811 2.11195 2.10455 2.08641 2.09221 2.17157 2.03523 2.07639 1.93267 1.93128 1.83615 1.93725 1.91173 1.91206 -0.02381 3.11637 1.09099 -1.06472 -3.12830 -1.00521 -3.10989 1.10586 0.99754 -1.11467 3.10356 0.99774 3.13434 -1.13846 -1.27982 0.85678 2.86716 2.90099 0.82494 -1.28559 -1.04359 -3.11963 1.05302 -2.92232 1.25626 -0.85310 1.03030 -1.07431 3.09951 2.96226 -1.20161 0.87239 0.85281 2.97212 -1.23706 -1.21437 0.90494 2.97895 0.74861 2.82782 -1.35582 2.87973 -1.32425 0.77529 -1.28504 0.79417 2.89371 -0.12862 3.01454 -2.25855 0.88460 1.90701 -1.23302 1.04153 3.08454 -1.07635 3.12895 -1.11123 1.01107 -1.09061 0.95239 3.07469 -1.02398 1.09597 -3.07423 1.12348 -3.03976 -0.92677 -3.12182 -1.00187 1.11111 0.16385 -2.95510 -2.97927 0.18496 -3.12789 0.00860 -0.00660 3.12988 3.11796 -0.00417 -0.00076 -3.12289 0.00759 -3.13539 -3.12875 0.01145 0.00709 -3.13041 3.12997 -0.00753 3.13906 -0.00109 -0.00111 -3.14126 3.13681 -0.00611 -0.00889 3.13137 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 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 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 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-0.00026 -0.00037 -0.00025 -0.00035 -0.00001 0.00003 0.00009 0.00012 0.00000 0.00010 -0.00011 -0.00001 0.00000 0.00006 -0.00003 0.00003 0.00004 0.00000 -0.00005 -0.00009 -0.00005 -0.00008 -0.00011 -0.00014 0.00003 0.00005 0.00007 0.00009 0.00001 -0.00005 0.00003 0.00000 0.00001 -0.00007 -0.00009 -0.00005 -0.00008 0.00007 -0.00008 0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00006 0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00025 0.00013 0.00003 -0.00004 0.00000 0.00016 0.00008 -0.00016 -0.00002 0.00001 0.00008 0.00004 -0.00005 -0.00002 -0.00006 0.00002 -0.00003 0.00006 -0.00003 -0.00001 -0.00001 0.00006 -0.00039 0.00003 -0.00013 0.00043 0.00002 -0.00007 0.00018 -0.00005 -0.00009 0.00002 0.00002 -0.00004 -0.00001 -0.00003 0.00005 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00001 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-0.00007 -0.00004 -0.00010 -0.00013 -0.00014 -0.00017 3.44784 3.54714 2.78711 2.77720 2.39249 2.83585 2.81301 2.80435 2.95924 2.94704 2.97468 2.90370 2.08082 2.11256 2.91220 2.11664 2.08385 2.07991 2.08646 2.08977 2.08576 2.07925 2.08711 2.08426 2.09766 2.10061 2.08519 2.86226 2.69166 2.69454 2.65592 2.06894 2.65687 2.06335 2.67848 2.06780 2.68276 2.07056 2.08026 2.08032 2.07997 1.79329 1.90447 2.02054 2.03607 1.90484 1.93250 1.89541 1.89262 1.94165 1.94265 1.85646 1.90930 1.91343 1.95127 1.89489 1.89259 1.90144 1.90959 1.96360 1.92833 1.89241 1.88186 1.88591 1.98029 1.94224 1.89814 1.87641 1.87898 1.88456 1.90681 1.95215 1.94134 1.87947 1.90518 1.87731 1.94082 1.83839 1.91696 1.94116 1.90537 1.92044 1.95079 1.91537 1.84179 1.90201 1.93591 1.91738 2.09560 2.05834 2.12924 2.02328 2.21622 2.04347 2.13115 2.05182 2.10021 2.11764 2.11750 2.04788 2.09312 2.07812 2.11195 2.10456 2.08643 2.09219 2.17155 2.03524 2.07640 1.93271 1.93128 1.83616 1.93723 1.91170 1.91207 -0.02430 3.11585 1.09117 -1.06454 -3.12813 -1.00523 -3.10994 1.10579 0.99752 -1.11473 3.10351 0.99851 3.13518 -1.13757 -1.27951 0.85716 2.86760 2.90052 0.82448 -1.28605 -1.04359 -3.11964 1.05302 -2.92184 1.25678 -0.85259 1.03025 -1.07431 3.09950 2.96714 -1.19714 0.87667 0.85767 2.97657 -1.23280 -1.20943 0.90947 2.98329 0.74799 2.82715 -1.35638 2.87910 -1.32492 0.77472 -1.28583 0.79333 2.89298 -0.12992 3.01275 -2.25980 0.88287 1.90577 -1.23475 1.04156 3.08456 -1.07625 3.12905 -1.11113 1.01125 -1.09063 0.95237 3.07475 -1.02391 1.09608 -3.07413 1.12350 -3.03969 -0.92672 -3.12183 -1.00184 1.11113 0.16707 -2.95149 -2.97558 0.18905 -3.12761 0.00882 -0.00669 3.12974 3.11745 -0.00414 -0.00087 -3.12246 0.00777 -3.13524 -3.12852 0.01165 0.00731 -3.13014 3.12967 -0.00779 3.13896 -0.00116 -0.00118 -3.14130 3.13671 -0.00624 -0.00904 3.13120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.012196 0.002714 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.908647e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 19 18 19 10 11 12 5 6 7 8 9 12 10 20 21 11 22 23 24 25 26 27 28 29 30 31 32 33 13 14 15 16 34 17 35 18 36 18 37 38 39 40 1.8245 1.8771 1.4749 1.4696 1.266 1.5007 1.4886 1.484 1.566 1.5595 1.5742 1.5366 1.1011 1.1179 1.5411 1.1201 1.1027 1.1007 1.1041 1.1059 1.1037 1.1003 1.1045 1.1029 1.11 1.1116 1.1034 1.5146 1.4244 1.4259 1.4054 1.0948 1.406 1.0919 1.4174 1.0942 1.4196 1.0957 1.1008 1.1009 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 A74 18 10 5 5 6 4 4 4 8 8 9 4 4 4 10 10 20 4 4 4 11 11 22 5 5 5 24 24 25 5 5 5 27 27 28 2 2 2 6 6 30 2 2 2 7 7 32 3 3 5 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 1 1 16 1 1 1 38 38 39 1 2 4 4 4 5 5 5 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 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 19 11 6 7 7 8 9 12 9 12 12 10 20 21 20 21 21 11 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 5 13 13 14 15 15 16 34 34 17 35 35 18 36 36 18 37 37 16 17 17 38 39 40 39 40 40 102.7494 109.1182 115.7542 116.6507 109.1375 110.7265 108.5993 108.4302 111.2435 111.3151 106.3687 109.3938 109.6272 111.7973 108.572 108.4383 108.9484 109.4102 112.508 110.4816 108.4286 107.8231 108.0554 113.4587 111.3044 108.7542 107.5178 107.6333 107.976 109.2565 111.8398 111.2338 107.691 109.1575 107.561 111.2028 105.3328 109.8358 111.2175 109.1704 110.0305 111.7721 109.7416 105.5279 108.9759 110.9202 109.8582 120.0664 117.9351 121.9984 115.9231 126.9836 117.0815 122.1059 117.5591 120.3344 121.3332 121.321 117.3369 119.927 119.0672 121.0058 120.5819 119.5426 119.8751 124.4216 116.61 118.9683 110.7336 110.6541 105.2035 110.9961 109.5339 109.5532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 19 19 18 18 18 11 11 11 10 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 9 9 9 12 12 12 4 4 4 8 8 8 12 12 12 4 4 8 8 9 9 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 5 5 12 12 15 15 12 12 14 14 13 13 34 34 13 13 35 35 14 14 36 36 15 15 37 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 18 18 19 19 19 10 10 10 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 16 17 38 39 40 6 30 31 7 32 33 8 9 12 8 9 12 10 20 21 10 20 21 11 22 23 11 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 3 13 3 13 3 13 2 30 31 2 30 31 2 30 31 2 32 33 2 32 33 2 32 33 14 15 14 15 16 34 16 34 17 35 17 35 18 36 18 36 18 37 18 37 1 17 1 17 1 16 1 -1.3644 178.5548 62.5091 -61.0038 -179.2385 -57.5944 -178.1837 63.3612 57.155 -63.8658 177.8211 57.1665 179.5845 -65.229 -73.3283 49.0897 164.2763 166.2143 47.2656 -73.6591 -59.7932 -178.7419 60.3334 -167.4364 71.9785 -48.8793 59.0318 -61.5533 177.589 169.7252 -68.8472 49.9845 48.8626 170.2902 -70.8781 -69.5782 51.8494 170.6811 42.8924 162.0223 -77.6829 164.9963 -75.8739 44.4209 -73.6274 45.5025 165.7973 -7.3692 172.7203 -129.4056 50.6839 109.2638 -70.6467 59.6754 176.731 -61.6702 179.2759 -63.6686 57.9303 -62.4876 54.5679 176.1668 -58.6697 62.7945 -176.1405 64.3706 -174.1652 -53.1002 -178.8672 -57.4029 63.6621 9.3882 -169.3147 -170.6995 10.5976 -179.2146 0.4927 -0.3784 179.329 178.6462 -0.2388 -0.0435 -178.9286 0.4352 -179.6447 -179.2643 0.6559 0.4061 -179.3593 179.3339 -0.4315 179.8549 -0.0626 -0.0637 -179.9812 179.7258 -0.3503 -0.5095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 258.2309999999999 AuxInfo=1/0/N:8,9,19,14,15,16,17,6,7,10,11,13,18,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:40SOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s6;s2s7;s3s5;s12;s13;s13;s14;s15;s1s16s17;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.369791 0.000000 6.672862 5.121563 0.000000 8.140183 2.846377 2.721239 0.000000 6.935811 4.196803 2.435813 1.461319 0.000000 8.039841 2.426173 2.993514 1.469694 2.412665 0.000000 9.209143 2.425971 4.154523 1.469497 2.412414 2.408069 0.000000 6.617732 4.431895 3.688113 2.403551 1.530750 2.842026 2.810497 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74100 1.22742 0.97690 1.00850 1.07067 0.85317 1.79323 1.80156 1.80281 0.21177 0.21033 0.21026 0.63390 0.74217 0.75648 0.39060 0.64555 0.68669 1.13229 0.85948 0.94177 0.87925 1.22509 1.00622 1.21988 0.38790 0.18350 0.38542 1.13252 0.85910 0.97978 0.85744 1.32202 0.98034 1.07638 0.37333 0.33039 0.20819 1.15939 0.83077 0.83174 0.78917 0.92400 0.91740 1.18342 0.08146 0.04052 0.32738 1.17434 0.81386 0.73743 0.47138 0.81937 0.88404 0.88010 -0.03077 -0.06109 -0.08064 1.17422 0.81413 0.73074 0.61629 0.91902 0.80657 0.95454 0.12326 0.06127 0.15953 1.17422 0.81413 0.73153 0.60684 0.85447 0.92860 0.89358 0.04959 0.15852 0.14928 1.17415 0.81423 0.71975 0.72075 0.93067 0.93270 0.87953 0.25400 0.25163 0.15181 1.17419 0.81419 0.72442 0.72410 0.93251 0.85697 0.94310 0.25507 0.13340 0.25062 1.17433 0.81412 0.74302 0.60778 0.82221 0.92578 0.87273 0.07797 0.16521 0.15898 1.17433 0.81412 0.74300 0.60555 0.92306 0.72566 0.97137 0.13160 0.05589 0.20789 1.17457 0.81355 0.79069 0.44821 0.93078 0.69514 0.85795 0.14356 0.19587 0.08152 1.17425 0.81381 0.75963 0.36804 0.92412 0.91744 0.81414 -0.15732 -0.18383 0.12041 1.17433 0.81396 0.75161 0.53610 0.92209 0.92082 0.80098 0.04374 0.21005 0.23419 1.17432 0.81395 0.75199 0.53429 0.93535 0.91324 0.79606 0.12279 0.13875 0.21448 1.17436 0.81399 0.75406 0.50566 0.93445 0.91165 0.78319 0.07266 0.07683 0.17469 1.17437 0.81398 0.75477 0.52402 0.91537 0.92355 0.78704 -0.04410 0.19148 0.21826 1.17435 0.81400 0.74257 0.62442 0.86713 0.92238 0.82632 -0.01637 0.05655 0.22926 1.17420 0.81437 0.72405 0.80945 0.95435 0.88485 0.89574 0.25106 0.17308 0.19871 0.51882 0.24523 0.52122 0.28597 0.52164 0.28388 0.52020 0.26074 0.51240 0.24789 0.51667 0.24500 0.51504 0.23903 0.50907 0.22560 0.51564 0.25513 0.51439 0.25136 0.52052 0.26648 0.51812 0.27735 0.51873 0.28459 0.52060 0.26520 0.51938 0.23069 0.51980 0.22955 0.51893 0.22759 0.51713 0.21944 0.51258 0.22842 0.50992 0.22051 0.50857 0.22536 1.5134 2.9849 -3.3009 4.7007 -130.7005 -112.6640 -128.6315 1.6211 -6.4598 -1.1370 -6.7018 11.3346 -4.6328 1.6211 -6.4598 -1.1370 -48.8555 1.4368 8.5358 -40.1127 98.1493 -15.7702 -24.7353 8.8538 16.4630 17.2911 -9134.2482 -978.9344 -736.8825 115.8738 -312.0823 89.3649 14.0815 65.0565 1.0806 -1661.0046 -1567.0240 -287.1620 -85.6329 25.3214 23.5953 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 0 258.2309999999999 AuxInfo=1/0/N:8,9,19,14,15,16,17,6,7,10,11,13,18,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:40SOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s6;s2s7;s3s5;s12;s13;s13;s14;s15;s1s16s17;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.357040 0.000000 6.829817 4.971136 0.000000 8.583380 2.913463 2.707657 0.000000 7.226052 4.384070 2.465335 1.500702 0.000000 8.993074 2.485050 2.942886 1.488632 2.531703 0.000000 9.760382 2.492945 4.149084 1.484027 2.540149 2.422158 0.000000 7.155086 4.938931 3.615796 2.523471 1.566003 3.018741 3.192390 0.000000 7.356022 5.187022 3.395994 2.485342 1.559471 3.865363 2.910625 2.579543 0.000000 10.343930 1.474859 3.836915 2.469035 3.841903 1.536561 2.863337 4.495124 4.932679 0.000000 11.020235 1.469632 4.824927 2.469262 3.852580 2.856221 1.541060 4.612891 4.241588 2.398919 0.000000 6.202914 5.226032 1.266045 2.494767 1.574176 3.057312 3.860064 2.592789 2.508713 4.293494 4.900138 0.000000 4.691436 6.702059 2.386147 3.928686 2.701675 4.432909 5.204867 3.175319 3.247502 5.745205 6.362488 1.514642 0.000000 4.163803 7.530784 2.742282 4.961777 3.953296 5.214771 6.349855 4.450084 4.564361 6.388597 7.344936 2.491852 1.424387 0.000000 4.097603 7.541382 3.721091 4.673775 3.220617 5.347806 5.716038 3.259418 3.359078 6.759443 7.059190 2.631666 1.425860 2.431293 0.000000 2.874298 8.910581 4.144025 6.295455 5.167310 6.557987 7.642728 5.459401 5.621256 7.770694 8.706374 3.813786 2.476308 1.405442 2.821610 0.000000 2.768503 8.918761 4.846594 6.067227 4.624071 6.664003 7.119705 4.534778 4.684066 8.079122 8.463354 3.901909 2.468755 2.806248 1.405962 2.444089 0.000000 1.824515 9.545646 5.031287 6.777081 5.451769 7.199830 7.988841 5.505226 5.681460 8.537650 9.215359 4.379258 2.869718 2.443764 2.454203 1.417404 1.419648 0.000000 1.877090 12.008335 7.227534 9.384194 8.180523 9.621909 10.696197 8.275612 8.471297 10.842571 11.807087 6.907668 5.491795 4.507754 5.340172 3.111345 4.227603 2.892045 0.000000 8.310119 3.421994 2.294065 2.128304 2.702397 1.101122 3.383470 3.215891 4.155569 2.156674 3.846509 2.627542 3.879475 4.424070 4.967857 5.757354 6.186384 6.534623 8.785694 0.000000 9.248743 2.746224 3.819167 2.168326 2.940583 1.117912 2.704773 2.830493 4.307577 2.167333 3.264778 3.684703 4.883961 5.739641 5.607930 6.996163 6.888370 7.511206 9.976471 1.805996 0.000000 10.020076 2.773459 4.850069 2.174756 2.949254 2.725105 1.120081 3.021449 3.435487 3.298347 2.172734 4.400413 5.618981 6.825557 5.969203 8.058224 7.341856 8.295390 11.052294 3.739431 2.526224 0.000000 9.729487 3.421113 4.508124 2.136251 2.740556 3.392302 1.102726 3.522260 2.470262 3.849238 2.152012 4.094388 5.318186 6.539009 5.664477 7.770475 7.042913 8.000791 10.760413 4.237437 3.731313 1.798949 0.000000 6.416395 6.020840 4.154485 3.493714 2.244138 4.083475 4.119592 1.100666 2.793213 5.573415 5.601462 2.962172 3.018246 4.328644 2.628629 5.106962 3.765034 4.886894 7.706512 4.153811 3.901592 3.936756 4.243246 0.000000 7.180612 4.950575 3.612519 2.868349 2.219861 2.794429 3.718880 1.104099 3.539808 4.307471 4.950485 2.791656 3.325777 4.365264 3.618752 5.366684 4.776190 5.550500 8.151707 2.776173 2.418174 3.482087 4.290915 1.778225 0.000000 8.148470 4.631467 4.459203 2.681791 2.188356 3.203446 2.805734 1.105875 2.897447 4.513879 4.240685 3.535076 4.244862 5.543095 4.234457 6.555665 5.486857 6.542742 9.339642 3.718469 2.790601 2.301967 3.131569 1.780972 1.787635 0.000000 7.918761 5.028126 3.367331 2.589860 2.187585 4.034534 2.931377 3.515505 1.103742 4.815679 3.957798 2.843051 3.755433 4.895592 4.101410 6.016623 5.380060 6.232125 8.892697 4.343340 4.689442 3.739741 2.351894 3.858551 4.374413 3.787404 0.000000 6.460591 6.240079 3.665083 3.437964 2.217948 4.707362 4.001286 2.979641 1.100305 5.868520 5.333280 2.642314 2.836418 4.136788 2.622660 4.993673 3.818888 4.874428 7.664765 4.807847 5.129034 4.456847 3.543711 2.796331 3.911544 3.492254 1.779613 0.000000 8.052627 5.261867 4.395932 2.898715 2.213451 4.271684 2.791683 2.725622 1.104455 5.287736 4.201189 3.482913 4.171548 5.547330 4.044112 6.541991 5.315009 6.454916 9.304803 4.770029 4.506357 3.066013 2.149669 2.889658 3.797098 2.630885 1.799489 1.778712 0.000000 10.837076 2.062026 4.488531 3.437537 4.695501 2.191842 3.846812 5.139255 5.916539 1.102938 3.326383 5.015803 6.380066 6.889764 7.434271 8.233773 8.697032 9.065154 11.234329 2.534230 2.481624 4.085006 4.882354 6.214431 4.738949 5.164615 5.869492 6.811596 6.269759 0.000000 10.293695 2.125664 3.522644 2.722423 4.045171 2.171037 3.270103 5.010783 4.977140 1.110039 2.675905 4.232574 5.701102 6.214272 6.830596 7.613828 8.125495 8.482735 10.678873 2.469244 3.086484 3.982403 4.061274 6.030523 4.915300 5.169717 4.643945 5.862738 5.482363 1.813107 0.000000 11.001686 2.121100 4.614611 2.730960 4.064483 3.274739 2.173604 5.128097 4.279719 2.678133 1.111592 4.872711 6.349171 7.229464 7.145091 8.602037 8.527855 9.192997 11.693473 4.073933 3.963515 3.090133 2.456793 6.065748 5.511568 4.933183 3.724970 5.318751 4.416743 3.665891 2.473014 0.000000 11.918654 2.060495 5.897057 3.434611 4.705568 3.836829 2.192439 5.309231 4.908371 3.329704 1.103435 5.887571 7.310042 8.360376 7.891236 9.701221 9.295935 10.132867 12.786778 4.876643 4.043625 2.473154 2.523675 6.251138 5.709312 4.745445 4.638856 6.004954 4.646862 4.109716 3.669001 1.812876 0.000000 5.047292 7.201659 2.340213 4.896229 4.186247 4.962030 6.350781 4.865642 4.949804 5.948457 7.146762 2.622501 2.161149 1.094836 3.416835 2.174441 3.900943 3.439228 5.068052 4.057152 5.606960 6.913616 6.642237 4.970041 4.668254 5.924900 5.108555 4.713834 5.985807 6.372889 5.659450 6.949737 8.212120 0.000000 4.905881 7.291776 4.145785 4.436341 2.936429 5.276901 5.241859 2.781159 2.810844 6.706181 6.685442 2.917826 2.200865 3.438522 1.091855 3.912562 2.139810 3.423469 6.310395 5.118111 5.431814 5.390408 5.082327 1.977794 3.406060 3.579470 3.721203 2.064185 3.255238 7.447730 6.873615 6.861785 7.409420 4.341244 0.000000 3.065353 9.593017 4.748587 7.111562 6.095735 7.252214 8.509491 6.434407 6.605857 8.366574 9.476691 4.651735 3.454928 2.160303 3.915589 1.094228 3.445817 2.191859 2.606839 6.359839 7.729150 8.962548 8.683385 6.142827 6.247544 7.538472 6.916733 6.012982 7.564242 8.748522 8.140397 9.317673 10.506081 2.490049 5.006726 0.000000 2.864833 9.625203 5.827329 6.765675 5.276818 7.440435 7.675653 5.010299 5.153410 8.890098 9.093481 4.793734 3.455053 3.901887 2.167125 3.439376 1.095694 2.183018 4.610549 7.058399 7.573433 7.806866 7.512043 4.079606 5.342735 5.838883 5.920567 4.217653 5.606989 9.532475 8.995790 9.211859 9.849142 4.996514 2.447689 4.358550 0.000000 2.489651 11.705480 7.017306 9.210040 8.084655 9.279163 10.572097 8.106974 8.575022 10.478338 11.636934 6.775388 5.431055 4.345897 5.445492 3.031201 4.469797 3.108254 1.100826 8.381321 9.588265 10.889219 10.748870 7.617466 7.839341 9.183617 9.026266 7.869493 9.424097 10.771539 10.356313 11.568760 12.640980 4.784499 6.455146 2.374184 4.976292 0.000000 2.488598 11.847438 6.940822 9.241251 8.101030 9.539101 10.566741 8.403495 8.312828 10.671676 11.601648 6.746834 5.409468 4.331477 5.419482 3.024839 4.444148 3.093392 1.100861 8.696470 10.010357 11.028405 10.590220 7.911605 8.342058 9.480940 8.603518 7.513488 9.213268 11.105809 10.398846 11.386758 12.597709 4.771058 6.421828 2.387849 4.945364 1.814426 0.000000 2.412175 13.092389 8.324558 10.449470 9.215219 10.697914 11.741437 9.253582 9.455493 11.933772 12.878510 7.978834 6.540757 5.601016 6.279794 4.200063 5.069247 3.830328 1.100673 9.867324 11.024019 12.074112 11.780968 8.625903 9.136542 10.299576 9.893534 8.606249 10.253571 12.318072 11.778882 12.771202 13.847135 6.166623 7.196198 3.696198 5.276042 1.798212 1.798454 0.000000 1.1362564 0.1243947 0.1174449 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= 228 228 231 231 231 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 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= 12880 NPrTT= 64007 LenC2= 10991 LenP2D= 34814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.66D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 225 225 225 225 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1185.87498265876 -1185.92869597221 -0.053713313457 -1186.14559873020 -0.216902757986 -1184.36257504193 1.783023688266 -1186.00889312546 -1.646318083524 -1186.23786121250 -0.228968087039 -1186.24566515277 -0.007803940274 -1186.24651944689 -0.000854294122 -1186.24666183279 -0.000142385893 -1186.24666924055 -0.000007407766 -1186.24654283321 0.000126407343 -1186.24654302490 -0.000000191691 -1186.24654310323 -0.000000078334 -1186.24654339753 -0.000000294293 -1186.24654343676 -0.000000039236 -1186.24654343755 -0.000000000786 -1186.24654343770 -0.000000000149 -1186.24654343771 -0.000000000012 -1186.24654344 18 1.182761526724e+03 -5.955386376544e+03 1.999858160846e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.95404491e-01 1.17434979e+00 -1.29869060e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023738245 -0.029830224 0.011258337 -0.020433283 -0.017236307 -0.020680881 -0.020488237 -0.005248448 0.037533939 -0.016498683 -0.004576338 0.006959703 -0.014503839 -0.002158558 -0.010136400 -0.018924606 -0.012753022 0.007828338 -0.024416867 -0.001918175 0.010113462 0.045968731 0.012930562 -0.011816507 0.016742563 0.012854214 0.007232705 0.007991779 -0.008043310 0.009429923 -0.002878113 0.012461965 0.001450944 0.011776956 0.009650533 -0.015872008 -0.018822100 0.009056517 -0.007099125 0.012272771 0.013460361 0.002411867 0.003787705 -0.015090091 -0.005024806 0.001434029 0.011638810 0.005673946 -0.001141074 -0.014400138 -0.003275105 0.000200939 0.004811173 -0.003111317 -0.000377925 0.017070387 -0.012636569 0.005778922 0.003615689 0.005857268 0.004152689 -0.003240610 -0.012461513 0.004128204 -0.001055855 -0.012566451 0.004578392 0.005813490 0.002315733 0.007510700 0.001671845 -0.001807800 -0.003628750 -0.005529571 0.001062510 -0.008948101 0.001220519 0.001800325 -0.004079714 -0.003513475 0.003499068 0.006920838 0.003298538 -0.001001486 -0.002650963 -0.000967175 -0.004907910 -0.001441568 -0.005369434 -0.003497766 0.000607283 0.003661761 0.010105485 0.000043529 0.004193237 0.010324814 -0.003740290 -0.000411462 -0.005536942 -0.002654458 0.004923753 0.002978088 -0.004881919 -0.003854944 -0.000945729 0.006032417 0.002138722 0.000957632 0.004481997 -0.003386238 -0.002669718 0.000174421 0.006280116 0.000905149 -0.003106135 0.000749193 -0.004831926 0.005293514 -0.002918010 0.000180722 0.045968731 0.010683169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1186.28873114209 -1186.28876163412 -0.000030492032 -1186.28876154063 0.000000093488 -1186.28876178713 -0.000000246498 -1186.28876180423 -0.000000017099 -1186.28876181384 -0.000000009616 -1186.28876181413 -0.000000000289 -1186.28876181418 -0.000000000043 -1186.28876181419 -0.000000000016 -1186.28876181 9 1.181252226993e+03 -5.860538045736e+03 1.953614554041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390610. IVT= 194310 IEndB= 194310 NGot= 939524096 MDV= 521132127 LenX= 521132127 LenY= 521074086 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= 28920 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.106543 -18.750334 -18.747008 -13.986079 -9.986738 -9.957321 -9.954505 -9.937777 -9.930149 -9.925950 -9.925545 -9.925153 -9.923202 -9.922580 -9.918150 -9.916339 -9.907099 -9.895635 -9.893009 -7.707650 -5.731025 -5.725582 -5.716984 -0.948329 -0.920717 -0.834103 -0.800926 -0.746075 -0.719276 -0.693877 -0.688432 -0.685457 -0.631914 -0.618630 -0.612334 -0.579917 -0.566549 -0.562123 -0.537627 -0.509870 -0.486475 -0.457963 -0.437609 -0.426809 -0.419504 -0.414396 -0.410180 -0.406401 -0.403375 -0.401437 -0.391312 -0.383544 -0.379195 -0.376772 -0.371412 -0.360832 -0.350959 -0.346036 -0.340889 -0.335703 -0.332699 -0.325584 -0.319329 -0.312429 -0.307840 -0.301386 -0.295581 -0.289541 -0.262889 -0.246828 -0.243210 -0.200640 -0.199016 -0.191965 -0.158366 -0.094837 -0.052584 -0.013370 -0.010697 0.017375 0.061515 0.072712 0.081817 0.084575 0.094774 0.100268 0.109129 0.112802 0.114218 0.115225 0.122630 0.127477 0.132812 0.135123 0.144957 0.146927 0.147922 0.151635 0.158479 0.160235 0.165096 0.174547 0.179312 0.182161 0.187766 0.196197 0.205229 0.210212 0.212384 0.214891 0.217593 0.225358 0.231539 0.234018 0.238946 0.241290 0.256334 0.259828 0.271539 0.279746 0.280973 0.304976 0.306004 0.311224 0.317567 0.319557 0.330628 0.335955 0.338239 0.340680 0.355530 0.357291 0.359434 0.368412 0.373722 0.377002 0.380782 0.387026 0.395144 0.398587 0.403928 0.410367 0.414535 0.426930 0.433464 0.436202 0.451579 0.458800 0.472322 0.483484 0.490492 0.492668 0.493971 0.511320 0.513225 0.526750 0.558593 0.582314 0.592254 0.598689 0.610698 0.621128 0.626028 0.655874 0.670002 0.698829 0.706924 0.710755 0.743906 0.783422 0.790675 0.802865 0.830493 0.859242 0.867414 0.897856 0.906980 0.907988 0.914007 0.920797 0.937432 0.947553 0.953496 0.978276 0.982991 0.999819 1.018131 1.024853 1.035535 1.046543 1.049020 1.067969 1.078639 1.086838 1.101525 1.118026 1.124246 1.139033 1.146926 1.159086 1.180943 1.187629 1.200295 1.215659 1.230868 1.237637 1.260085 1.283351 1.306457 1.317365 1.325351 1.380588 1.471087 1.519387 1.573351 1.715298 1.726889 5.108318 5.128287 5.221567 7.431844 22.313108 22.485613 22.511350 22.530557 22.555258 22.567591 22.586116 22.611553 22.627250 22.634334 22.670902 22.680273 22.693104 22.720046 22.777525 31.568752 41.536418 41.559999 191.686612 121.096119 29.116595 29.118277 22.048942 15.955464 15.955562 15.960212 15.956440 15.958391 15.953529 15.954342 15.958258 15.954403 15.954298 15.953800 15.957230 15.956949 15.955374 15.955832 18.392654 17.452396 17.461071 17.473008 2.589876 2.394321 1.811077 1.550306 1.783670 1.536781 1.609717 1.491740 1.650361 1.339003 1.713858 1.630011 1.582070 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-0.62165 0.01167 0.38934 0.87601 0.62939 0.89320 -0.32283 0.08853 -0.04859 -0.02665 -0.12215 0.08474 0.00156 -0.00064 0.04405 0.01839 0.05554 -0.00527 -0.03196 -0.10332 -0.09057 0.01121 -0.00086 0.00831 -0.00908 -0.00249 0.00330 -0.00468 0.00442 0.01930 0.07844 0.05090 0.00323 -0.00148 0.00592 0.01041 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 C 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 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 C 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|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74105 1.22733 0.97800 1.00762 1.08217 0.85525 1.78960 1.81092 1.79466 0.21211 0.20930 0.21147 0.58887 0.85472 0.65210 0.32350 0.93936 0.50108 1.13242 0.85935 0.94966 0.90078 1.10488 1.12634 1.17073 0.34088 0.31920 0.34100 1.13253 0.85914 0.97517 0.87274 1.34079 0.95707 1.06947 0.42987 0.35272 0.21996 1.15937 0.83089 0.82262 0.78685 0.88148 1.08650 1.04496 0.05860 0.24730 0.21135 1.17445 0.81384 0.72874 0.54255 0.80331 0.87004 0.85424 -0.01595 -0.01733 -0.03442 1.17429 0.81418 0.73195 0.62446 0.93296 0.82854 0.88470 0.13252 0.11567 0.10552 1.17431 0.81417 0.73160 0.62134 0.81986 0.94254 0.87897 0.04497 0.19167 0.13695 1.17424 0.81426 0.72196 0.72923 0.92780 0.88717 0.89510 0.22269 0.17517 0.21010 1.17423 0.81421 0.72138 0.74682 0.93328 0.87106 0.90919 0.26102 0.15742 0.21865 1.17441 0.81412 0.74391 0.62173 0.75968 0.96084 0.86473 0.07061 0.20515 0.12558 1.17441 0.81413 0.74377 0.61486 0.92739 0.79667 0.86040 0.15211 0.11666 0.11794 1.17467 0.81364 0.78664 0.41851 0.92000 0.66005 0.85996 0.03482 0.19600 0.06010 1.17435 0.81386 0.74889 0.47859 0.89519 0.79549 0.91356 -0.08665 0.23591 -0.26947 1.17440 0.81394 0.75368 0.58262 0.92063 0.72352 0.95764 0.04414 0.21568 0.19249 1.17439 0.81393 0.75513 0.54862 0.93032 0.74824 0.93049 0.05716 0.23950 0.11781 1.17434 0.81403 0.74674 0.55370 0.92966 0.78283 0.91464 -0.02799 0.25174 0.02949 1.17435 0.81405 0.74860 0.54643 0.91231 0.78036 0.93015 -0.00674 0.23621 0.14230 1.17447 0.81394 0.74662 0.67009 0.84609 0.77450 0.93967 -0.00438 0.26071 -0.00265 1.17426 0.81437 0.72449 0.81859 0.91504 0.95670 0.82659 0.23885 0.24493 0.14654 0.51233 0.24716 0.51165 0.29871 0.51082 0.30881 0.51708 0.26058 0.51392 0.26290 0.51130 0.25247 0.51007 0.26183 0.50751 0.23850 0.51473 0.23958 0.51114 0.26373 0.51626 0.27648 0.51129 0.28094 0.51163 0.29597 0.51620 0.27669 0.50915 0.21101 0.51903 0.25679 0.51642 0.24122 0.51424 0.24213 0.50676 0.22467 0.50650 0.22331 0.50511 0.22981 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.220880 -0.245246 -0.209470 -0.129930 0.280526 -0.344797 -0.356377 -0.757705 -0.807258 -0.340771 -0.318327 0.075611 0.300269 -0.378729 -0.315591 -0.169176 -0.278038 -0.219068 -0.860358 0.240501 0.189634 0.180374 0.222338 0.223184 0.236231 0.228096 0.253992 0.245695 0.225130 0.207264 0.207771 0.192403 0.207105 0.279842 0.224177 0.242360 0.243630 0.268570 0.270186 0.265075 0.00000 1.62964848e+00 5.18905962e-02 -7.75869453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1422 0.1319 -1.9721 4.5895 -118.3991 -123.7498 -117.5989 -4.9771 17.1331 -3.8814 1.5169 -3.8339 2.3170 -4.9771 17.1331 -3.8814 131.1930 -89.1150 88.1167 -57.3242 13.2328 60.3144 -36.8696 -29.1874 36.9030 6.3278 -9935.3294 -539.1193 -1107.7897 -481.0549 983.8488 -274.5846 116.1829 338.7925 96.6858 -1872.1324 -1915.1173 -284.0523 51.7811 131.9851 -70.2917 0 -1186.2887618 4.546E-9 1.028E-5 1.1277614,-2.8503893,1.7226279,-3.7003502,12.7380239,-2.8856888 C01 [X(C15H21N1O2S1)] 1.6296485 0.0518906 -0.7758695 @ 0.000005888 -0.000008623 0.000009154 -0.000006116 0.000015197 -0.000001721 -0.000008166 0.000005460 0.000017661 -0.000005749 -0.000019976 -0.000014831 -0.000009870 0.000024481 0.000005161 -0.000003694 0.000027457 -0.000002286 0.000012275 0.000011791 0.000007247 0.000001137 -0.000003969 -0.000027755 0.000010483 -0.000006806 -0.000008227 0.000002334 0.000008997 0.000010342 0.000000407 -0.000000354 -0.000000456 0.000015908 0.000011449 -0.000035882 -0.000009601 -0.000021092 0.000036933 0.000011714 0.000002705 -0.000006583 0.000000869 -0.000012763 -0.000008815 0.000000202 0.000000905 0.000003165 -0.000000033 -0.000007757 0.000001267 -0.000002105 -0.000009622 -0.000003763 -0.000007153 -0.000006184 -0.000000035 -0.000007174 0.000007141 0.000005589 -0.000003775 0.000002629 0.000004378 0.000001108 -0.000004839 -0.000002848 -0.000002312 -0.000002679 -0.000006897 0.000013464 -0.000017776 0.000021478 -0.000005447 -0.000002524 0.000012846 -0.000000039 -0.000002773 0.000012336 0.000005731 -0.000001422 -0.000016923 -0.000002007 -0.000005336 -0.000005637 0.000002714 -0.000008632 -0.000006395 -0.000006541 0.000013599 0.000007051 -0.000004746 0.000016514 -0.000004960 -0.000001389 0.000014565 -0.000008647 0.000000504 0.000008063 -0.000008549 -0.000007191 0.000004836 0.000000855 0.000003413 -0.000000228 -0.000008328 0.000001107 -0.000000593 0.000004959 0.000003750 -0.000016347 0.000001578 -0.000000611 -0.000002055 0.000011094 -0.000000278 -0.000004280 0.000000805 0.000000989 -0.000009160 0.000005638 258.2309999999999 AuxInfo=1/0/N:8,9,19,14,15,16,17,6,7,10,11,13,18,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:40SOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s6;s2s7;s3s5;s12;s13;s13;s14;s15;s1s16s17;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000092387 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.2309999999999 0 1 AuxInfo=1/0/N:8,9,19,14,15,16,17,6,7,10,11,13,18,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:40SOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s6;s2s7;s3s5;s12;s13;s13;s14;s15;s1s16s17;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26469.inp" -scrdir="/scratch/" chk=000092387-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 000092387 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000322 0.000068 0.092726 0.027085 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.255856e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1539.3824705700 240 552 240 75 75 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 0 258.2309999999999 AuxInfo=1/0/N:8,9,19,14,15,16,17,6,7,10,11,13,18,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:40SOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s6;s2s7;s3s5;s12;s13;s13;s14;s15;s1s16s17;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.357041 0.000000 6.829817 4.971136 0.000000 8.583381 2.913463 2.707657 0.000000 7.226052 4.384070 2.465335 1.500702 0.000000 8.993074 2.485050 2.942885 1.488633 2.531703 0.000000 9.760383 2.492945 4.149084 1.484027 2.540149 2.422158 0.000000 7.155086 4.938931 3.615796 2.523471 1.566002 3.018741 3.192390 0.000000 7.356023 5.187022 3.395994 2.485342 1.559471 3.865364 2.910625 2.579543 0.000000 10.343930 1.474858 3.836915 2.469035 3.841903 1.536561 2.863337 4.495124 4.932678 0.000000 11.020236 1.469632 4.824927 2.469262 3.852581 2.856222 1.541060 4.612891 4.241588 2.398919 0.000000 6.202914 5.226033 1.266045 2.494767 1.574177 3.057312 3.860065 2.592789 2.508712 4.293494 4.900139 0.000000 4.691436 6.702058 2.386147 3.928685 2.701674 4.432908 5.204867 3.175318 3.247502 5.745205 6.362488 1.514641 0.000000 4.163804 7.530784 2.742281 4.961777 3.953296 5.214771 6.349855 4.450085 4.564361 6.388597 7.344936 2.491851 1.424387 0.000000 4.097603 7.541382 3.721091 4.673775 3.220617 5.347806 5.716038 3.259418 3.359079 6.759443 7.059191 2.631666 1.425860 2.431293 0.000000 2.874299 8.910580 4.144025 6.295455 5.167310 6.557987 7.642728 5.459401 5.621255 7.770694 8.706374 3.813786 2.476308 1.405443 2.821610 0.000000 2.768503 8.918761 4.846594 6.067227 4.624071 6.664003 7.119705 4.534779 4.684066 8.079122 8.463355 3.901909 2.468756 2.806249 1.405963 2.444088 0.000000 1.824515 9.545646 5.031287 6.777081 5.451769 7.199830 7.988842 5.505226 5.681461 8.537651 9.215359 4.379258 2.869719 2.443764 2.454203 1.417403 1.419649 0.000000 1.877090 12.008336 7.227534 9.384194 8.180524 9.621909 10.696197 8.275613 8.471297 10.842571 11.807087 6.907668 5.491796 4.507755 5.340172 3.111345 4.227603 2.892045 0.000000 8.310120 3.421994 2.294065 2.128304 2.702398 1.101121 3.383470 3.215892 4.155569 2.156674 3.846509 2.627542 3.879475 4.424070 4.967857 5.757354 6.186384 6.534623 8.785695 0.000000 9.248743 2.746224 3.819167 2.168326 2.940583 1.117912 2.704773 2.830493 4.307577 2.167333 3.264778 3.684704 4.883961 5.739641 5.607930 6.996163 6.888370 7.511206 9.976472 1.805996 0.000000 10.020076 2.773459 4.850069 2.174756 2.949253 2.725106 1.120081 3.021448 3.435487 3.298346 2.172735 4.400413 5.618980 6.825556 5.969202 8.058223 7.341856 8.295390 11.052294 3.739430 2.526223 0.000000 9.729487 3.421113 4.508123 2.136250 2.740556 3.392302 1.102727 3.522260 2.470262 3.849237 2.152012 4.094388 5.318185 6.539008 5.664476 7.770475 7.042913 8.000791 10.760413 4.237437 3.731313 1.798950 0.000000 6.416395 6.020840 4.154485 3.493714 2.244138 4.083475 4.119593 1.100666 2.793214 5.573415 5.601462 2.962172 3.018245 4.328643 2.628629 5.106962 3.765035 4.886895 7.706512 4.153811 3.901592 3.936756 4.243246 0.000000 7.180612 4.950575 3.612519 2.868350 2.219861 2.794430 3.718881 1.104099 3.539808 4.307471 4.950486 2.791656 3.325777 4.365264 3.618751 5.366683 4.776190 5.550500 8.151707 2.776173 2.418174 3.482087 4.290916 1.778224 0.000000 8.148471 4.631467 4.459203 2.681791 2.188355 3.203446 2.805734 1.105875 2.897447 4.513879 4.240685 3.535077 4.244861 5.543095 4.234457 6.555665 5.486857 6.542742 9.339643 3.718469 2.790601 2.301967 3.131569 1.780973 1.787635 0.000000 7.918761 5.028126 3.367331 2.589860 2.187585 4.034535 2.931377 3.515505 1.103742 4.815679 3.957799 2.843051 3.755432 4.895592 4.101410 6.016623 5.380060 6.232126 8.892697 4.343340 4.689442 3.739741 2.351894 3.858551 4.374413 3.787404 0.000000 6.460591 6.240079 3.665084 3.437964 2.217948 4.707363 4.001286 2.979641 1.100305 5.868520 5.333280 2.642314 2.836418 4.136789 2.622661 4.993674 3.818889 4.874429 7.664765 4.807848 5.129034 4.456847 3.543711 2.796332 3.911545 3.492254 1.779613 0.000000 8.052627 5.261868 4.395932 2.898716 2.213451 4.271685 2.791684 2.725622 1.104455 5.287737 4.201189 3.482913 4.171548 5.547330 4.044112 6.541990 5.315009 6.454916 9.304803 4.770030 4.506358 3.066014 2.149670 2.889658 3.797099 2.630886 1.799489 1.778712 0.000000 10.837077 2.062026 4.488532 3.437538 4.695501 2.191842 3.846812 5.139256 5.916539 1.102939 3.326383 5.015803 6.380066 6.889764 7.434272 8.233773 8.697033 9.065154 11.234330 2.534230 2.481625 4.085006 4.882355 6.214431 4.738950 5.164616 5.869492 6.811597 6.269760 0.000000 10.293696 2.125663 3.522645 2.722423 4.045172 2.171037 3.270103 5.010783 4.977140 1.110039 2.675905 4.232575 5.701102 6.214272 6.830596 7.613828 8.125496 8.482735 10.678874 2.469245 3.086484 3.982402 4.061273 6.030524 4.915301 5.169717 4.643945 5.862738 5.482363 1.813108 0.000000 11.001687 2.121101 4.614612 2.730961 4.064483 3.274740 2.173604 5.128097 4.279719 2.678134 1.111592 4.872711 6.349171 7.229464 7.145092 8.602037 8.527856 9.192997 11.693474 4.073934 3.963516 3.090133 2.456793 6.065748 5.511569 4.933183 3.724970 5.318752 4.416744 3.665892 2.473014 0.000000 11.918654 2.060495 5.897057 3.434611 4.705568 3.836829 2.192439 5.309231 4.908371 3.329704 1.103435 5.887571 7.310042 8.360375 7.891236 9.701220 9.295936 10.132867 12.786778 4.876643 4.043625 2.473154 2.523675 6.251138 5.709313 4.745445 4.638855 6.004954 4.646863 4.109716 3.669001 1.812876 0.000000 5.047293 7.201659 2.340213 4.896229 4.186247 4.962029 6.350781 4.865642 4.949803 5.948457 7.146762 2.622501 2.161149 1.094836 3.416835 2.174440 3.900943 3.439227 5.068052 4.057152 5.606960 6.913616 6.642237 4.970041 4.668254 5.924901 5.108555 4.713834 5.985807 6.372889 5.659450 6.949737 8.212120 0.000000 4.905881 7.291776 4.145785 4.436341 2.936429 5.276901 5.241860 2.781159 2.810844 6.706181 6.685442 2.917825 2.200864 3.438522 1.091854 3.912561 2.139810 3.423469 6.310395 5.118111 5.431814 5.390408 5.082327 1.977794 3.406060 3.579470 3.721204 2.064186 3.255238 7.447731 6.873615 6.861785 7.409420 4.341243 0.000000 3.065354 9.593017 4.748587 7.111562 6.095735 7.252213 8.509491 6.434407 6.605856 8.366574 9.476691 4.651735 3.454928 2.160304 3.915589 1.094229 3.445818 2.191859 2.606840 6.359839 7.729149 8.962547 8.683385 6.142827 6.247543 7.538472 6.916733 6.012982 7.564241 8.748522 8.140396 9.317673 10.506080 2.490049 5.006725 0.000000 2.864833 9.625203 5.827328 6.765674 5.276818 7.440434 7.675652 5.010299 5.153410 8.890098 9.093481 4.793733 3.455053 3.901887 2.167125 3.439375 1.095693 2.183019 4.610549 7.058399 7.573433 7.806866 7.512043 4.079605 5.342734 5.838882 5.920567 4.217653 5.606988 9.532474 8.995790 9.211859 9.849142 4.996513 2.447688 4.358550 0.000000 2.489651 11.705479 7.017306 9.210040 8.084655 9.279163 10.572097 8.106974 8.575022 10.478338 11.636934 6.775388 5.431055 4.345897 5.445492 3.031201 4.469796 3.108254 1.100826 8.381320 9.588265 10.889218 10.748870 7.617465 7.839340 9.183617 9.026265 7.869493 9.424097 10.771539 10.356313 11.568761 12.640980 4.784499 6.455145 2.374184 4.976292 0.000000 2.488598 11.847437 6.940822 9.241251 8.101030 9.539100 10.566741 8.403495 8.312827 10.671676 11.601648 6.746833 5.409468 4.331477 5.419483 3.024839 4.444148 3.093391 1.100861 8.696469 10.010357 11.028405 10.590220 7.911604 8.342057 9.480940 8.603518 7.513488 9.213267 11.105809 10.398846 11.386758 12.597708 4.771057 6.421828 2.387849 4.945364 1.814425 0.000000 2.412175 13.092389 8.324558 10.449470 9.215219 10.697913 11.741437 9.253583 9.455493 11.933772 12.878511 7.978834 6.540757 5.601017 6.279795 4.200063 5.069247 3.830328 1.100672 9.867324 11.024019 12.074112 11.780968 8.625903 9.136542 10.299576 9.893534 8.606249 10.253571 12.318072 11.778882 12.771202 13.847135 6.166623 7.196198 3.696199 5.276042 1.798211 1.798454 0.000000 C15H21NO2S 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 0 258.2309999999999 AuxInfo=1/0/N:8,9,19,14,15,16,17,6,7,10,11,13,18,12,5,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:40SOO1NCCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s5;s2s6;s2s7;s3s5;s12;s13;s13;s14;s15;s1s16s17;s1;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;s15;s16;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1362564 0.1243947 0.1174449 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= 12880 NPrTT= 64007 LenC2= 10991 LenP2D= 34814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.66D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 224 225 225 225 226 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1185.90007279993 -1185.58443669417 0.315636105757 -1185.87915356485 -0.294716870677 -1185.87908107128 0.000072493571 -1186.25956338653 -0.380482315258 -1186.27028219187 -0.010718805338 -1186.28623463208 -0.015952440213 -1186.28869109020 -0.002456458115 -1186.28892246868 -0.000231378480 -1186.28894176776 -0.000019299080 -1186.28873530376 0.000206463996 -1186.28873452095 0.000000782812 -1186.28873621204 -0.000001691087 -1186.28873645535 -0.000000243313 -1186.28873650742 -0.000000052068 -1186.28873651289 -0.000000005472 -1186.28873651306 -0.000000000169 -1186.28873651313 -0.000000000072 -1186.28873651313 0.000000000002 -1186.28873651 19 1.181252294141e+03 -5.860538178548e+03 1.953614677323e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425391010. IVT= 194710 IEndB= 194710 NGot= 939524096 MDV= 521131727 LenX= 521131727 LenY= 521073686 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= 28920 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425208114. 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= 28920 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= 1.24D-14 1.00D-09 XBig12= 7.36D+02 1.60D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 2.00D+02 2.74D+00. 120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 8.38D-01 9.11D-02. 120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 3.55D-04 2.11D-03. 71 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 4.71D-08 2.77D-05. 6 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 4.63D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.18D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 559 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.687 4.727 177.956 -7.792 5.102 120.993 528.150 -23.342 363.636 -25.542 29.029 204.399 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3342.800S 2017-06-20T02:54:47.000+02:00 -88.10655 -18.75033 -18.74701 -13.98606 -9.98674 -9.95732 -9.95450 -9.93778 -9.93015 -9.92595 -9.92555 -9.92515 -9.92320 -9.92258 -9.91816 -9.91634 -9.90709 -9.89564 -9.89301 -7.70765 -5.73103 -5.72559 -5.71699 -0.94833 -0.92071 -0.83409 -0.80093 -0.74608 -0.71928 -0.69388 -0.68843 -0.68546 -0.63191 -0.61863 -0.61233 -0.57991 -0.56655 -0.56212 -0.53763 -0.50987 -0.48647 -0.45796 -0.43761 -0.42681 -0.41950 -0.41440 -0.41018 -0.40639 -0.40337 -0.40144 -0.39131 -0.38354 -0.37919 -0.37677 -0.37141 -0.36083 -0.35096 -0.34603 -0.34089 -0.33570 -0.33270 -0.32558 -0.31933 -0.31243 -0.30784 -0.30138 -0.29558 -0.28954 -0.26289 -0.24682 -0.24321 -0.20064 -0.19901 -0.19196 -0.15835 -0.09483 -0.05259 -0.01337 -0.01070 0.01738 0.06152 0.07271 0.08182 0.08457 0.09477 0.10028 0.10913 0.11281 0.11422 0.11523 0.12263 0.12747 0.13280 0.13512 0.14495 0.14693 0.14792 0.15164 0.15848 0.16024 0.16510 0.17455 0.17931 0.18216 0.18777 0.19619 0.20523 0.21022 0.21238 0.21490 0.21760 0.22537 0.23153 0.23401 0.23893 0.24129 0.25631 0.25983 0.27153 0.27974 0.28097 0.30496 0.30600 0.31122 0.31754 0.31955 0.33063 0.33596 0.33825 0.34069 0.35552 0.35729 0.35942 0.36841 0.37372 0.37699 0.38076 0.38702 0.39514 0.39857 0.40392 0.41036 0.41453 0.42693 0.43346 0.43620 0.45158 0.45881 0.47231 0.48351 0.49050 0.49269 0.49399 0.51130 0.51322 0.52676 0.55857 0.58232 0.59227 0.59872 0.61069 0.62113 0.62603 0.65587 0.66999 0.69887 0.70692 0.71074 0.74390 0.78343 0.79069 0.80289 0.83048 0.85923 0.86741 0.89787 0.90698 0.90800 0.91402 0.92081 0.93744 0.94755 0.95350 0.97827 0.98300 0.99982 1.01815 1.02486 1.03554 1.04654 1.04902 1.06796 1.07864 1.08684 1.10152 1.11804 1.12425 1.13904 1.14691 1.15909 1.18092 1.18762 1.20029 1.21566 1.23087 1.23764 1.26008 1.28335 1.30645 1.31737 1.32534 1.38060 1.47108 1.51939 1.57338 1.71530 1.72689 5.10831 5.12829 5.22156 7.43184 22.31311 22.48561 22.51135 22.53056 22.55526 22.56759 22.58611 22.61155 22.62724 22.63433 22.67090 22.68027 22.69310 22.72004 22.77752 31.56877 41.53642 41.56000 191.68661 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 C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.220997 -0.245258 -0.209441 -0.129920 0.280101 -0.344487 -0.356659 -0.757374 -0.807117 -0.340887 -0.318179 0.075596 0.300470 -0.378705 -0.315775 -0.169189 -0.278035 -0.219093 -0.860470 0.240434 0.189582 0.180419 0.222365 0.223156 0.236159 0.228054 0.253979 0.245689 0.225132 0.207275 0.207802 0.192364 0.207092 0.279833 0.224195 0.242368 0.243657 0.268578 0.270208 0.265084 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 C C C C C C C C C C C C C C C 0.220997 -0.245258 -0.209441 -0.129920 0.280101 0.085528 0.046126 -0.070004 -0.082318 0.074191 0.081277 0.075596 0.300470 -0.098872 -0.091580 0.073179 -0.034378 -0.219093 -0.056600 0.00000 -1.68345173e+00 6.28387086e-01 1.82332812e-01 3.23686871e+02 4.72658270e+00 1.77955968e+02 -7.79241610e+00 5.10249761e+00 1.20992644e+02 -15.6870 -6.0837 -1.2778 -0.0010 0.0015 0.0015 15.7293 37.2385 52.4258 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 14.9035 37.1175 52.3664 55.1045 82.3239 99.5379 115.6562 132.2038 162.1167 167.2743 201.4654 220.3531 229.5217 248.4322 260.8016 271.0711 299.5063 310.3507 316.0231 336.3423 363.3003 390.9088 399.1919 415.2118 442.1356 466.0915 483.1645 492.1907 526.6526 590.9446 626.3592 631.3373 670.2588 689.2582 698.1640 736.8275 754.2431 806.9188 829.4814 845.9600 847.6180 872.6009 909.4906 916.1759 934.0868 961.2094 963.5925 967.3994 988.0466 994.5944 1004.2457 1006.5024 1025.5019 1051.0186 1075.4903 1079.3174 1081.2322 1103.4822 1122.8982 1130.9863 1148.3284 1166.8578 1186.2373 1197.1881 1208.6998 1244.5645 1260.7028 1275.7966 1300.9011 1302.8928 1334.3482 1345.1142 1345.8954 1355.1878 1366.2527 1374.5256 1378.9180 1392.5369 1413.7028 1442.0628 1443.7228 1450.3891 1454.0866 1455.9100 1461.3093 1466.9678 1471.4690 1475.7622 1483.2002 1489.2019 1535.7883 1567.4269 1603.7999 2854.3021 2880.0452 2955.4478 2972.0117 2990.9774 2995.6205 3010.5655 3064.4341 3072.9578 3077.5672 3079.8309 3085.9303 3090.7880 3110.8759 3114.4150 3129.6180 3136.2345 3137.3409 3145.9610 3164.9056 3182.1116 4.8709 3.6882 2.9090 4.8861 4.4096 3.2000 3.6211 1.4171 3.3251 4.2513 1.7801 1.6593 1.7267 1.3717 3.4177 2.7402 3.1697 4.1175 3.4567 3.4006 3.6733 2.9615 3.2003 2.9480 2.9244 2.7893 5.9653 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