Gaussian 09 GINC-KIMIK2073 CBGUSER 000068787 EM64L-G09RevD.01 3-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 313.65379999999976 0 1 AuxInfo=1/0/N:18,23,21,22,16,17,20,14,13,10,11,19,8,9,12,7,15,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39ClO1O1NNNCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s4;s7;s2s5s10;s8;s9;s3s4s6;s11;s11;s5;s1s13;s14s19;s16;s17;s21s22;s7;s10;s10;s13;s14;s16;s17;s18;s18;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20414.inp" -scrdir="/scratch/" chk=000068787.chk nprocshared=4 mem=3GB #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 000068787 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 16 16 17 17 18 18 18 19 20 21 21 22 22 23 19 12 15 7 10 15 9 12 18 15 38 39 8 11 24 9 13 14 12 25 26 16 17 19 27 20 28 21 29 22 30 31 32 33 20 34 23 35 23 36 37 1.7203 1.2343 1.2347 1.4877 1.4571 1.4111 1.4346 1.3989 1.4623 1.3807 1.0149 1.0121 1.5331 1.5334 1.0994 1.4147 1.412 1.4096 1.5104 1.0944 1.0952 1.3889 1.3889 1.3925 1.089 1.3951 1.0873 1.3948 1.0862 1.3948 1.0811 1.0942 1.0941 1.0946 1.3866 1.087 1.395 1.086 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 9 9 12 15 15 38 4 4 4 8 8 11 7 7 9 5 5 8 4 4 4 12 12 25 7 7 16 2 2 5 8 8 19 9 9 20 3 3 4 11 11 21 11 11 22 5 5 5 31 31 32 1 1 13 14 14 19 16 16 23 17 17 23 21 21 22 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 15 15 12 18 18 38 39 39 8 11 24 11 24 24 9 13 13 8 14 14 12 25 26 25 26 26 16 17 17 5 10 10 19 27 27 20 28 28 4 6 6 21 29 29 22 30 30 31 32 33 32 33 33 13 20 20 19 34 34 23 35 35 23 36 36 22 37 37 117.7248 124.2799 117.9525 123.7514 117.9491 118.2292 120.1075 124.2424 115.6447 114.6358 114.6515 102.8637 111.0346 106.7491 105.8335 123.8554 117.0465 118.8226 122.3395 119.0339 118.6265 108.5905 110.3701 111.3764 112.449 107.9337 106.1105 119.5695 119.5704 120.8601 124.1495 119.2228 116.6186 121.4791 119.4709 119.0289 121.4253 121.2053 117.3239 123.931 119.9998 116.0691 119.5637 121.1648 119.2712 119.5727 123.0435 117.3585 109.0375 110.7965 110.3455 107.9687 110.684 107.9802 120.1801 120.1649 119.6477 119.927 119.1473 120.9232 120.0067 120.0047 119.9886 120.001 120.0267 119.9711 119.9958 119.9994 120.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D100 10 10 10 15 15 15 7 7 7 15 15 15 7 7 10 10 12 12 18 18 9 9 18 18 9 9 9 12 12 12 38 38 39 39 4 4 11 11 24 24 4 4 8 8 24 24 7 7 13 13 7 7 9 9 5 5 8 8 4 4 25 25 26 26 7 7 17 17 7 7 16 16 8 8 27 27 9 9 28 28 11 11 29 29 11 11 30 30 1 1 13 13 16 16 35 35 17 17 36 36 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 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 7 7 7 7 7 7 10 10 10 10 10 10 15 15 15 15 9 9 9 9 12 12 12 12 18 18 18 18 18 18 15 15 15 15 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 23 8 11 24 8 11 24 12 25 26 12 25 26 3 6 3 6 8 14 8 14 2 10 2 10 31 32 33 31 32 33 3 4 3 4 9 13 9 13 9 13 16 17 16 17 16 17 5 14 5 14 19 27 19 27 20 28 20 28 2 5 2 5 2 5 21 29 21 29 22 30 22 30 1 20 1 20 19 34 19 34 23 35 23 35 23 36 23 36 14 34 14 34 22 37 22 37 21 37 21 37 15.2802 -114.8803 130.7431 -162.2879 67.5516 -46.825 64.3391 -59.3473 -176.9413 -117.9357 118.378 0.7839 177.5664 -2.3001 0.0035 -179.8631 35.5952 -144.3011 -147.5133 32.5904 -173.1713 7.9396 9.9453 -168.9438 -82.1933 159.112 39.5737 94.8735 -23.8212 -143.3596 0.2933 -179.8346 -178.8208 1.0513 -58.2546 127.8597 73.6568 -100.2288 -171.4451 14.6693 -150.0204 29.9932 78.0762 -101.9102 -37.3909 142.6226 9.3786 -170.7247 -176.8375 3.0592 172.7581 -5.5526 -1.4475 -179.7581 177.2195 -0.2597 -2.6807 179.8401 100.4959 -80.5575 -137.0701 41.8765 -20.3716 158.575 -179.9878 0.2225 -0.0015 -179.7913 -179.9988 -1.8782 0.0149 178.1356 -179.703 -0.6774 -1.3851 177.6405 0.5717 -178.8629 178.145 -1.2897 -0.0148 -179.9296 179.779 -0.1359 -0.012 179.5819 -178.2382 1.3556 -179.8482 -0.4238 1.1261 -179.4495 0.0176 -179.8829 179.9325 0.032 -0.0042 179.8963 -179.5983 0.3022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 234 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 13631 LenP2D= 43925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 4.35D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00674 0.00762 0.00920 0.01032 0.01255 0.01292 0.01444 0.01476 0.01640 0.01766 0.01824 0.02038 0.02052 0.02064 0.02117 0.02150 0.02157 0.02158 0.02160 0.02165 0.02189 0.02196 0.02206 0.02210 0.02235 0.02256 0.02639 0.03436 0.05321 0.05869 0.06343 0.06663 0.06808 0.07334 0.07587 0.07750 0.09757 0.10987 0.14391 0.15799 0.15855 0.15989 0.15997 0.15999 0.15999 0.16000 0.16001 0.16007 0.16011 0.16118 0.16122 0.16173 0.18973 0.21015 0.21311 0.21847 0.22003 0.22057 0.22882 0.23689 0.24371 0.24666 0.24718 0.24962 0.24995 0.25080 0.26278 0.26765 0.27738 0.29507 0.29847 0.31000 0.32363 0.33710 0.34179 0.34277 0.34293 0.34382 0.34397 0.34639 0.34946 0.35136 0.35174 0.35265 0.35272 0.35278 0.35353 0.35840 0.36297 0.36717 0.38720 0.39901 0.40873 0.42307 0.42970 0.43392 0.44175 0.44938 0.45133 0.45560 0.45741 0.46194 0.46483 0.46777 0.47275 0.47457 0.48484 0.49517 0.84820 0.89375 RFO step: Lambda=-3.75762935D-07. 1 2 3 0.00182297 0.00000103 0.00000000 0.00000099 0.00000073 0.00000073 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 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 D100 3.44217 2.39099 2.39679 2.79678 2.78485 2.66115 2.70648 2.66030 2.79808 2.64156 1.92387 1.92699 2.89771 2.93264 2.09454 2.69834 2.67298 2.68024 2.90249 2.09405 2.07916 2.68210 2.67444 2.65775 2.06902 2.66314 2.06759 2.66719 2.07353 2.67247 2.07001 2.09064 2.08018 2.08231 2.65878 2.06652 2.67463 2.07085 2.66987 2.07038 2.07039 2.07291 2.14169 2.06274 2.14325 2.08085 2.05700 2.01136 2.13688 2.06505 1.94968 1.98891 1.86018 1.94253 1.84906 1.86372 2.13644 2.06843 2.07632 2.11433 2.08238 2.08637 1.93832 1.93864 1.87320 1.92914 1.88995 1.89247 2.07452 2.13079 2.07729 2.12034 2.13543 2.02739 2.09929 2.09060 2.09314 2.11551 2.08878 2.07872 2.13870 2.13208 2.01230 2.10555 2.08917 2.08842 2.10073 2.09204 2.09032 1.95114 1.87829 1.91391 1.88370 1.91317 1.92318 2.08012 2.08393 2.11906 2.06835 2.10743 2.10723 2.09588 2.09175 2.09555 2.10112 2.08538 2.09668 2.08577 2.09831 2.09911 0.46054 -1.75964 2.47253 -2.56291 1.50010 -0.55092 0.97387 -1.18067 3.03658 -2.28049 1.84816 -0.21778 2.87771 -0.24896 -0.14639 3.01013 0.78766 -2.36949 -2.42492 0.70111 3.12648 -0.00687 0.05496 -3.07839 -1.40823 2.80943 0.71736 1.66587 -0.39965 -2.49172 -0.01864 3.10809 2.72275 -0.43371 -1.13423 2.07597 1.11077 -1.96222 3.13015 0.05716 -3.06308 0.04141 0.99622 -2.18247 -1.01411 2.09038 0.11111 -3.01489 -3.09938 0.05780 3.03024 -0.09198 -0.04515 3.11581 3.12831 0.00650 -0.02859 3.13279 1.85520 -1.29472 -2.26802 0.86525 -0.19735 2.93592 3.10953 -0.04230 0.00388 3.13524 -3.11222 0.04393 -0.00778 -3.13482 -3.12614 0.00236 -0.00394 3.12455 -0.01405 -3.13611 3.10786 -0.01419 0.00066 -3.14129 -3.13070 0.01053 0.00720 -3.13210 3.13425 -0.00505 -3.12725 -0.00519 0.02747 -3.13366 -0.00134 3.14009 3.14062 -0.00114 -0.00257 3.13919 3.13671 -0.00471 0.00005 -0.00014 0.00009 -0.00001 -0.00005 -0.00004 -0.00001 -0.00002 0.00000 -0.00009 -0.00003 -0.00001 0.00001 -0.00005 0.00001 -0.00007 0.00003 0.00005 -0.00004 0.00001 -0.00005 -0.00003 -0.00005 -0.00004 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00007 -0.00005 -0.00003 -0.00005 0.00001 0.00005 -0.00006 0.00003 0.00002 -0.00003 0.00003 -0.00001 -0.00010 0.00000 0.00005 0.00008 0.00001 -0.00004 0.00008 -0.00012 0.00004 0.00005 -0.00008 0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00006 0.00001 -0.00007 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00003 0.00001 0.00001 0.00002 0.00001 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0.00021 -0.00027 0.00006 -0.00011 0.00005 0.00005 0.00000 0.00000 0.00000 0.00031 0.00002 -0.00031 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00010 -0.00027 0.00004 0.00021 0.00007 0.00004 -0.00008 -0.00004 0.00011 -0.00006 0.00000 0.00006 0.00000 0.00002 -0.00003 -0.00002 0.00007 -0.00005 0.00002 0.00001 -0.00003 0.00156 0.00174 0.00156 0.00170 0.00188 0.00169 -0.00112 -0.00123 -0.00100 -0.00125 -0.00137 -0.00113 0.00045 -0.00036 0.00061 -0.00020 -0.00052 -0.00074 0.00019 -0.00003 0.00065 0.00120 -0.00005 0.00049 0.00139 0.00136 0.00145 0.00207 0.00203 0.00212 -0.00144 -0.00063 0.00111 0.00193 -0.00091 -0.00129 -0.00111 -0.00149 -0.00069 -0.00107 -0.00215 -0.00250 -0.00193 -0.00228 -0.00225 -0.00260 -0.00010 0.00012 0.00029 0.00051 -0.00005 0.00007 -0.00041 -0.00028 -0.00001 0.00003 -0.00022 -0.00018 -0.00019 -0.00073 -0.00022 -0.00077 -0.00039 -0.00094 -0.00019 -0.00014 0.00016 0.00020 -0.00002 0.00066 -0.00037 0.00031 0.00003 0.00002 -0.00009 -0.00010 -0.00016 0.00009 -0.00020 0.00004 0.00015 -0.00010 0.00011 -0.00014 0.00027 0.00045 -0.00041 -0.00023 0.00025 0.00000 0.00026 0.00002 -0.00026 -0.00022 0.00000 0.00004 0.00005 0.00001 -0.00013 -0.00017 0.00020 -0.00014 0.00017 -0.00006 -0.00007 -0.00013 -0.00012 0.00000 0.00003 -0.00031 -0.00010 -0.00008 0.00004 -0.00011 0.00001 -0.00015 0.00005 0.00015 -0.00010 0.00001 -0.00015 -0.00004 -0.00007 -0.00010 -0.00007 -0.00005 -0.00002 -0.00004 -0.00008 0.00003 0.00001 -0.00004 -0.00012 -0.00002 -0.00004 -0.00006 -0.00001 -0.00004 -0.00005 -0.00003 -0.00003 -0.00025 0.00010 0.00015 -0.00002 0.00001 0.00004 0.00041 0.00041 0.00040 -0.00004 -0.00020 -0.00006 -0.00025 0.00018 0.00044 -0.00019 0.00010 0.00009 -0.00008 0.00013 -0.00006 -0.00035 -0.00008 0.00028 0.00038 0.00007 -0.00029 0.00020 -0.00028 0.00008 0.00026 -0.00032 0.00004 -0.00014 0.00009 0.00005 0.00002 -0.00001 -0.00001 0.00019 -0.00009 -0.00009 -0.00005 0.00001 0.00003 -0.00004 0.00006 -0.00002 -0.00012 -0.00028 0.00007 0.00019 0.00009 0.00004 -0.00012 -0.00005 0.00017 -0.00010 0.00000 0.00010 -0.00001 0.00003 -0.00002 -0.00004 0.00010 -0.00007 0.00005 0.00001 -0.00006 0.00091 0.00146 0.00107 0.00085 0.00140 0.00101 -0.00049 -0.00066 -0.00043 -0.00043 -0.00061 -0.00038 0.00032 -0.00009 0.00029 -0.00012 -0.00068 -0.00102 -0.00016 -0.00051 0.00010 0.00122 -0.00041 0.00070 0.00168 0.00169 0.00176 0.00217 0.00218 0.00225 -0.00157 -0.00116 0.00185 0.00226 -0.00073 -0.00067 -0.00123 -0.00118 -0.00074 -0.00068 -0.00141 -0.00120 -0.00098 -0.00077 -0.00131 -0.00110 0.00012 0.00047 0.00007 0.00041 -0.00035 -0.00022 -0.00028 -0.00015 0.00010 0.00011 -0.00024 -0.00023 0.00020 -0.00092 0.00012 -0.00101 0.00002 -0.00110 0.00026 0.00031 0.00006 0.00012 -0.00041 -0.00016 -0.00020 0.00005 -0.00001 -0.00003 -0.00013 -0.00016 -0.00006 0.00003 -0.00007 0.00002 0.00016 -0.00007 0.00010 -0.00012 0.00011 0.00023 -0.00014 -0.00001 0.00018 0.00008 0.00020 0.00011 -0.00025 -0.00018 -0.00002 0.00004 0.00011 0.00005 -0.00001 -0.00008 3.44236 2.39085 2.39696 2.79672 2.78479 2.66102 2.70636 2.66030 2.79811 2.64125 1.92377 1.92690 2.89775 2.93253 2.09455 2.69819 2.67303 2.68039 2.90239 2.09406 2.07901 2.68206 2.67437 2.65765 2.06895 2.66309 2.06757 2.66715 2.07345 2.67249 2.07002 2.09060 2.08007 2.08229 2.65873 2.06646 2.67462 2.07081 2.66982 2.07035 2.07036 2.07266 2.14180 2.06289 2.14323 2.08086 2.05703 2.01177 2.13729 2.06544 1.94964 1.98871 1.86012 1.94227 1.84924 1.86415 2.13624 2.06854 2.07641 2.11425 2.08251 2.08631 1.93797 1.93856 1.87348 1.92952 1.89002 1.89218 2.07472 2.13052 2.07737 2.12060 2.13511 2.02743 2.09915 2.09068 2.09319 2.11554 2.08877 2.07871 2.13889 2.13199 2.01221 2.10550 2.08919 2.08845 2.10070 2.09209 2.09030 1.95102 1.87802 1.91398 1.88389 1.91326 1.92322 2.08000 2.08388 2.11923 2.06826 2.10743 2.10733 2.09587 2.09178 2.09554 2.10109 2.08549 2.09661 2.08582 2.09832 2.09905 0.46145 -1.75819 2.47360 -2.56205 1.50150 -0.54990 0.97338 -1.18133 3.03615 -2.28092 1.84755 -0.21815 2.87803 -0.24905 -0.14610 3.01001 0.78699 -2.37051 -2.42508 0.70061 3.12658 -0.00565 0.05455 -3.07768 -1.40655 2.81111 0.71912 1.66804 -0.39748 -2.48947 -0.02022 3.10692 2.72460 -0.43145 -1.13496 2.07530 1.10954 -1.96339 3.12941 0.05648 -3.06450 0.04021 0.99524 -2.18324 -1.01542 2.08928 0.11124 -3.01441 -3.09932 0.05822 3.02989 -0.09220 -0.04543 3.11566 3.12841 0.00662 -0.02883 3.13256 1.85540 -1.29564 -2.26791 0.86424 -0.19733 2.93482 3.10978 -0.04199 0.00394 3.13536 -3.11263 0.04377 -0.00798 -3.13477 -3.12614 0.00233 -0.00408 3.12439 -0.01411 -3.13608 3.10779 -0.01417 0.00082 -3.14136 -3.13060 0.01041 0.00731 -3.13186 3.13411 -0.00506 -3.12707 -0.00511 0.02767 -3.13355 -0.00158 3.13990 3.14060 -0.00110 -0.00246 3.13924 3.13670 -0.00479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000030 0.007708 0.001823 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.573293e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 16 16 17 17 18 18 18 19 20 21 21 22 22 23 19 12 15 7 10 15 9 12 18 15 38 39 8 11 24 9 13 14 12 25 26 16 17 19 27 20 28 21 29 22 30 31 32 33 20 34 23 35 23 36 37 1.8215 1.2653 1.2683 1.48 1.4737 1.4082 1.4322 1.4078 1.4807 1.3979 1.0181 1.0197 1.5334 1.5519 1.1084 1.4279 1.4145 1.4183 1.5359 1.1081 1.1002 1.4193 1.4153 1.4064 1.0949 1.4093 1.0941 1.4114 1.0973 1.4142 1.0954 1.1063 1.1008 1.1019 1.407 1.0936 1.4154 1.0958 1.4128 1.0956 1.0956 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 10 9 9 12 15 15 38 4 4 4 8 8 11 7 7 9 5 5 8 4 4 4 12 12 25 7 7 16 2 2 5 8 8 19 9 9 20 3 3 4 11 11 21 11 11 22 5 5 5 31 31 32 1 1 13 14 14 19 16 16 23 17 17 23 21 21 22 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 10 15 15 12 18 18 38 39 39 8 11 24 11 24 24 9 13 13 8 14 14 12 25 26 25 26 26 16 17 17 5 10 10 19 27 27 20 28 28 4 6 6 21 29 29 22 30 30 31 32 33 32 33 33 13 20 20 19 34 34 23 35 35 23 36 36 22 37 37 118.7691 122.7098 118.1863 122.7989 119.224 117.8573 115.2426 122.4342 118.3185 111.7083 113.9562 106.5806 111.2986 105.9435 106.7832 122.4087 118.5125 118.9644 121.142 119.3117 119.5403 111.0575 111.0759 107.3266 110.5318 108.2863 108.4306 118.8611 122.0855 119.0199 121.4866 122.351 116.1606 120.2802 119.7825 119.928 121.21 119.6784 119.1021 122.5386 122.1592 115.2965 120.639 119.7008 119.6577 120.3632 119.8649 119.7667 111.7921 107.6182 109.6587 107.9279 109.6167 110.19 119.1821 119.4005 121.4132 118.508 120.747 120.7355 120.0853 119.8483 120.0664 120.3855 119.4837 120.1307 119.5056 120.2246 120.2699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 15 15 15 7 7 7 15 15 15 7 7 10 10 12 12 18 18 9 9 18 18 9 9 9 12 12 12 38 38 39 39 4 4 11 11 24 24 4 4 8 8 24 24 7 7 13 13 7 7 9 9 5 5 8 8 4 4 25 25 26 26 7 7 17 17 7 7 16 16 8 8 27 27 9 9 28 28 11 11 29 29 11 11 30 30 1 1 13 13 16 16 35 35 17 17 36 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 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 7 7 7 7 7 7 10 10 10 10 10 10 15 15 15 15 9 9 9 9 12 12 12 12 18 18 18 18 18 18 15 15 15 15 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 23 8 11 24 8 11 24 12 25 26 12 25 26 3 6 3 6 8 14 8 14 2 10 2 10 31 32 33 31 32 33 3 4 3 4 9 13 9 13 9 13 16 17 16 17 16 17 5 14 5 14 19 27 19 27 20 28 20 28 2 5 2 5 2 5 21 29 21 29 22 30 22 30 1 20 1 20 19 34 19 34 23 35 23 35 23 36 23 36 14 34 14 34 22 37 22 37 21 37 21 26.3868 -100.8202 141.6655 -146.8439 85.9492 -31.5651 55.7985 -67.6473 173.9832 -130.6623 105.8919 -12.4776 164.8807 -14.2642 -8.3874 172.4677 45.1297 -135.7617 -138.9377 40.1709 179.1342 -0.3935 3.1491 -176.3786 -80.6856 160.9684 41.1019 95.4476 -22.8983 -142.7649 -1.0683 178.0802 156.002 -24.8495 -64.9868 118.9441 63.6424 -112.4267 179.3443 3.2753 -175.5018 2.3725 57.0794 -125.0463 -58.1043 119.77 6.3664 -172.7402 -177.5816 3.3118 173.62 -5.2702 -2.5871 178.5227 179.2389 0.3727 -1.638 179.4958 106.295 -74.1818 -129.9482 49.575 -11.3074 168.2158 178.1628 -2.4237 0.2223 179.6359 -178.3169 2.5172 -0.4459 -179.6118 -179.1145 0.1352 -0.226 179.0237 -0.8051 -179.6858 178.0675 -0.8132 0.0379 -179.9828 -179.3759 0.6035 0.4126 -179.4558 179.5793 -0.2891 -179.178 -0.2972 1.5739 -179.5452 -0.0766 179.9137 179.9441 -0.0656 -0.1473 179.8623 179.7203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:18,23,21,22,16,17,20,14,13,10,11,19,8,9,12,7,15,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39ClO1O1NNNCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s4;s7;s2s5s10;s8;s9;s3s4s6;s11;s11;s5;s1s13;s14s19;s16;s17;s21s22;s7;s10;s10;s13;s14;s16;s17;s18;s18;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.076562 0.000000 8.404981 3.994642 0.000000 6.306381 3.202074 2.336823 0.000000 5.974972 2.327843 5.010970 3.110185 0.000000 7.593513 5.027018 2.266195 2.368587 5.310301 0.000000 5.201046 3.996859 3.702689 1.487668 3.043623 2.856259 0.000000 4.026320 4.240878 4.857447 2.542619 2.496197 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74381 1.22405 0.97440 1.00973 1.08851 0.92217 1.79367 1.79839 1.79692 0.22753 0.22766 0.22743 0.81391 0.86830 0.85342 0.74155 0.86804 0.81768 1.13247 0.85919 0.97235 0.84684 1.07630 1.06492 1.25709 0.29368 0.34295 0.36183 1.13243 0.85928 0.96782 0.83827 1.16478 1.10760 1.14104 0.37157 0.28077 0.40630 1.15913 0.83112 0.80981 0.70925 1.01746 0.93417 1.14222 0.14152 0.05394 0.38091 1.15915 0.83101 0.81578 0.74003 1.03591 1.09765 0.96161 0.16854 0.32572 0.06647 1.15906 0.83136 0.82031 0.72672 1.04463 0.97544 1.14464 0.30874 0.17872 0.45937 1.17429 0.81386 0.71855 0.73178 0.85633 0.82111 0.94328 0.07587 0.07586 0.20043 1.17433 0.81378 0.75043 0.38707 0.89204 0.82713 0.88424 -0.15931 0.10116 -0.16223 1.17433 0.81381 0.75698 0.37175 0.88942 0.82803 0.87314 -0.10491 0.12807 -0.00199 1.17419 0.81414 0.73139 0.69132 0.96519 0.86460 0.86329 0.24760 0.11984 0.08735 1.17435 0.81385 0.75437 0.36556 0.83832 0.91464 0.85901 0.05872 -0.19652 -0.06448 1.17448 0.81396 0.79124 0.24749 0.81261 0.77087 0.92402 0.07677 0.16642 0.08466 1.17433 0.81394 0.74883 0.55512 0.90660 0.82793 0.90374 0.03296 0.23259 0.23013 1.17431 0.81399 0.75025 0.54304 0.90598 0.82534 0.91200 0.01382 0.22335 0.16315 1.17442 0.81441 0.79063 0.10712 0.84318 0.87002 0.80889 0.14393 0.04383 0.16113 1.17431 0.81401 0.74963 0.53967 0.84461 0.92889 0.87545 0.21194 0.04537 0.24282 1.17432 0.81392 0.75374 0.54585 0.83026 0.96590 0.84923 0.13537 0.18120 0.10826 1.17419 0.81433 0.73421 0.70921 0.98046 0.96567 0.76891 0.23110 0.19961 0.08839 1.17432 0.81394 0.74729 0.63334 0.88657 0.84440 0.88571 -0.00062 0.17155 0.05040 1.17434 0.81401 0.75089 0.53899 0.95092 0.81067 0.87630 0.15857 0.15391 0.00091 1.17438 0.81410 0.75556 0.51362 0.82673 0.94636 0.85321 0.12638 0.15187 0.07468 1.17438 0.81407 0.75581 0.52320 0.83390 0.92597 0.86581 0.20344 -0.04203 0.20869 1.17438 0.81412 0.75576 0.52668 0.83068 0.93609 0.85844 0.16067 0.06026 0.12929 0.52151 0.24237 0.51791 0.22491 0.50238 0.18818 0.51607 0.22701 0.51763 0.23132 0.52106 0.23737 0.51936 0.19668 0.51602 0.25172 0.50669 0.20952 0.51381 0.24535 0.51528 0.22528 0.52039 0.24587 0.52006 0.23808 0.52009 0.24234 0.48915 0.17285 0.49811 0.17001 -3.4330 4.8072 -1.1823 6.0243 -146.4971 -146.9433 -132.8400 23.0917 6.2806 6.4441 -4.4036 -4.8498 9.2535 23.0917 6.2806 6.4441 79.4712 32.0760 -46.4664 0.0288 24.3507 -46.7227 32.7748 14.9444 -15.8043 0.7346 -4873.7994 -2570.2069 -1885.2296 294.2159 283.9581 284.5862 -100.0156 201.4620 -2.5522 -1390.1878 -1078.4233 -812.4046 20.1742 0.2981 152.5785 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 0 313.65379999999976 AuxInfo=1/0/N:18,23,21,22,16,17,20,14,13,10,11,19,8,9,12,7,15,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39ClO1O1NNNCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s4;s7;s2s5s10;s8;s9;s3s4s6;s11;s11;s5;s1s13;s14s19;s16;s17;s21s22;s7;s10;s10;s13;s14;s16;s17;s18;s18;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.178875 0.000000 8.058008 4.491588 0.000000 6.287397 3.373419 2.347993 0.000000 6.069063 2.333096 5.155569 3.123418 0.000000 7.468967 5.283288 2.334527 2.370517 5.333924 0.000000 5.313273 4.067915 3.690254 1.479995 2.994480 2.822595 0.000000 4.117360 4.299748 4.727080 2.494104 2.491057 4.259923 1.533404 0.000000 4.637346 3.647175 5.374577 3.169003 1.432208 5.294479 2.595617 1.427901 0.000000 6.539779 2.457593 2.801245 1.473681 2.499505 3.719941 2.541950 2.828255 2.866107 0.000000 6.200146 4.150466 4.577997 2.542419 3.227719 3.309948 1.551886 2.547234 3.192078 3.509514 0.000000 6.934617 1.265260 4.075239 2.481407 1.407771 4.682343 3.023713 3.075257 2.493468 1.535933 3.406468 0.000000 2.791801 5.676002 5.549358 3.561668 3.769392 4.919362 2.534323 1.414478 2.448637 3.990353 3.562624 4.428957 0.000000 4.101885 4.704845 6.638240 4.514049 2.460038 6.616319 3.881309 2.459179 1.418324 4.076728 4.447980 3.657041 2.813077 0.000000 7.232552 4.241220 1.268325 1.408218 4.477442 1.397854 2.534947 3.761090 4.569296 2.472908 3.379507 3.626794 4.608125 5.892728 0.000000 5.930711 5.337651 5.892500 3.844485 4.040625 4.341897 2.559125 3.076042 3.726763 4.789658 1.419308 4.577038 3.686790 4.685020 4.651140 0.000000 7.561135 3.652749 4.514002 2.909106 3.525978 3.461619 2.597032 3.691815 4.015910 3.693075 1.415251 3.341578 4.873522 5.333894 3.484138 2.442590 0.000000 6.910243 2.770840 6.461527 4.492815 1.480681 6.571449 4.257366 3.730636 2.512835 3.863575 4.062348 2.474318 4.893654 2.979342 5.795039 4.603741 4.121975 0.000000 1.821515 6.382750 6.764070 4.783276 4.247648 6.312406 3.833782 2.446414 2.815883 4.911328 4.715485 5.151581 1.406420 2.420395 5.909556 4.656620 5.995342 5.130174 0.000000 2.795298 5.999022 7.262528 5.193665 3.760795 7.064604 4.381142 2.853036 2.463568 4.974042 5.092884 4.864833 2.453625 1.409275 6.477999 5.094128 6.204603 4.351892 1.406964 0.000000 7.100758 5.983526 6.911182 4.999636 4.915993 5.265398 3.867806 4.412327 4.838848 5.894626 2.459336 5.455497 5.040935 5.712780 5.697796 1.411415 2.825261 5.131495 5.887927 6.192556 0.000000 8.510033 4.541264 5.782496 4.322127 4.499109 4.569037 3.892809 4.860822 5.062639 5.043509 2.454855 4.467115 5.963974 6.253585 4.794245 2.818724 1.414208 4.699089 6.994291 7.132510 2.443157 0.000000 8.316121 5.647679 6.869079 5.196477 5.115496 5.365625 4.395295 5.159289 5.417114 6.004414 2.844236 5.413610 6.040094 6.425249 5.761793 2.449104 2.453031 5.177301 6.955431 7.134018 1.415352 1.412834 0.000000 5.098680 5.115417 3.816051 2.086893 4.062961 2.501753 1.108383 2.124515 3.454680 3.350777 2.151793 4.079818 2.520165 4.579939 2.631940 2.795638 3.272797 5.323898 3.923617 4.782364 4.124251 4.462578 4.808726 0.000000 5.854120 3.226807 3.362933 2.138727 2.729697 4.344058 2.900225 2.681371 2.679499 1.108124 4.126108 2.186529 3.576135 3.622768 3.122606 5.247988 4.582074 4.133805 4.307424 4.355998 6.468165 5.940178 6.766255 3.566244 0.000000 7.514302 2.566770 2.307879 2.085197 3.395802 3.856397 3.437265 3.906310 3.936363 1.100246 4.312904 2.151766 5.012088 5.094922 2.486305 5.672702 4.230664 4.613908 5.942623 6.005061 6.700785 5.533084 6.646425 4.128669 1.791479 0.000000 2.912334 6.367880 5.482263 3.750983 4.661401 4.580888 2.721432 2.176691 3.443646 4.475645 3.780185 5.140523 1.094876 3.907889 4.515323 3.830261 5.129948 5.844489 2.171008 3.440213 5.190318 6.212503 6.244253 2.235541 4.124844 5.403816 0.000000 4.958918 4.742261 7.310024 5.256354 2.677881 7.461412 4.767104 3.450490 2.178408 4.595789 5.186584 3.900430 3.907073 1.094124 6.649780 5.440407 5.886396 2.709101 3.410656 2.164034 6.316450 6.701385 6.900467 5.564271 4.178219 5.521932 5.001869 0.000000 4.996578 5.986501 6.292944 4.195044 4.367136 4.737362 2.742692 2.872061 3.686869 5.127376 2.182126 5.062308 3.056714 4.418625 5.047050 1.097265 3.437881 5.008858 3.920056 4.528480 2.174563 3.915950 3.441010 2.728778 5.370791 6.092806 3.111899 5.279388 0.000000 8.009829 2.982917 3.756760 2.526946 3.487093 3.200601 2.809284 3.961300 4.195380 3.125765 2.178710 2.870417 5.239794 5.578606 2.934255 3.437895 1.095404 4.196990 6.385973 6.547467 3.920625 2.176714 3.442450 3.553107 4.152026 3.427237 5.517596 6.073475 4.346670 0.000000 7.111180 3.271923 7.106959 5.244130 2.152351 7.450574 5.102509 4.363049 2.985512 4.384392 5.092129 3.057049 5.391402 3.017294 6.558424 5.611736 5.200693 1.106318 5.389041 4.383425 6.171850 5.796017 6.259112 6.149352 4.452522 5.065954 6.416462 2.375260 5.907487 5.196252 0.000000 7.907508 2.308406 6.416692 4.666027 2.095426 6.592224 4.630233 4.435551 3.384970 4.041788 4.232504 2.520549 5.715084 4.044697 5.825756 4.899838 3.912229 1.100786 6.108664 5.418231 5.242646 4.328070 4.986244 5.726420 4.545960 4.597591 6.586369 3.788932 5.504864 3.849304 1.784771 0.000000 6.643873 3.712044 7.074570 4.933192 2.122357 6.840436 4.369356 3.775883 2.681424 4.577793 3.936708 3.313376 4.792094 2.968380 6.253409 4.132989 4.145548 1.101908 4.945156 4.181312 4.510746 4.516779 4.693836 5.353424 4.827773 5.433718 5.727017 2.768743 4.474297 4.494911 1.804628 1.806434 0.000000 2.932326 6.860518 8.292169 6.266348 4.639865 8.148663 5.473813 3.946560 3.455824 5.959895 6.138998 5.785485 3.444492 2.181218 7.547759 6.044755 7.234145 5.020288 2.179011 1.093556 7.059498 8.099576 8.028745 5.848811 5.278137 6.957908 4.341561 2.500588 5.428411 7.590157 4.861690 6.116686 4.799900 0.000000 7.212555 6.986662 7.914984 5.972857 5.744819 6.171848 4.734053 5.098268 5.523569 6.870411 3.449521 6.423463 5.504374 6.206689 6.679131 2.175446 3.921093 5.852818 6.197650 6.522136 1.095847 3.438076 2.181335 4.868972 7.360612 7.722974 5.605027 6.797393 2.499790 5.016466 6.831874 6.043249 5.086692 7.287847 0.000000 9.546087 4.664893 6.094832 4.941754 5.096430 5.090918 4.768925 5.776138 5.865934 5.532143 3.442736 4.875414 6.953057 7.069782 5.266708 3.914289 2.173817 5.161209 7.983126 8.047960 3.438672 1.095599 2.179552 5.373234 6.517741 5.847512 7.220761 7.419807 5.011507 2.497275 6.213232 4.571159 5.091303 9.005678 4.347579 0.000000 9.236594 6.469152 7.848489 6.263277 6.045112 6.322816 5.490827 6.220010 6.405941 7.036005 3.939838 6.358682 7.068727 7.340129 6.775054 3.442721 3.446307 5.922679 7.922623 8.051308 2.182830 2.181046 1.095603 5.879441 7.821087 7.637609 7.268335 7.739844 4.346207 4.347138 6.970096 5.642914 5.371866 8.893246 2.515892 2.515065 0.000000 8.271668 6.042920 2.511833 3.276524 6.294905 1.018070 3.833254 5.243604 6.286566 4.514364 4.275634 5.544260 5.824102 7.600130 2.050425 5.247588 4.296751 7.527548 7.214687 8.017559 6.076379 5.279891 6.094834 3.426306 5.122866 4.461809 5.390926 8.444440 5.639539 3.960154 8.396833 7.490673 7.827010 9.094030 6.952780 5.680392 6.980927 0.000000 7.323728 5.357310 3.231981 2.618725 5.202396 1.019717 2.583163 4.088751 5.140778 4.053201 2.648852 4.748162 4.759093 6.460377 2.126689 3.517521 2.844874 6.321743 6.155899 6.904694 4.335953 3.812679 4.464012 2.249778 4.723696 4.376568 4.428824 7.313131 3.987111 2.880527 7.281911 6.341704 6.442135 7.990083 5.217420 4.432679 5.405571 1.749635 0.000000 0.2999239 0.1812161 0.1728317 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= 260 260 261 261 262 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 77558 LenC2= 13614 LenP2D= 43810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.05D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 259 260 261 261 261 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1430.39605301317 -1430.15563843666 0.240414576503 -1430.65465993912 -0.499021502461 -1430.70892153539 -0.054261596269 -1430.82629266244 -0.117371127047 -1430.84032959529 -0.014036932850 -1430.84199591372 -0.001666318427 -1430.84215804395 -0.000162130237 -1430.84220457052 -0.000046526562 -1430.84220727031 -0.000002699792 -1430.84232905157 -0.000121781258 -1430.84233263219 -0.000003580624 -1430.84233080197 0.000001830223 -1430.84233303232 -0.000002230357 -1430.84233310131 -0.000000068988 -1430.84233310407 -0.000000002753 -1430.84233310428 -0.000000000218 -1430.84233310429 -0.000000000007 -1430.84233310433 -0.000000000044 -1430.84233310 19 1.426028445659e+03 -7.527387056980e+03 2.584461454433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35065414e+00 1.89128364e+00 -4.65147939e-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 38 39 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031386688 0.020881890 0.026046499 0.025867844 -0.014479631 -0.035373175 0.016649572 -0.044028101 0.002088201 0.001479955 -0.000301322 -0.000773635 -0.000257216 0.009627371 0.003716650 -0.002679822 0.019834286 0.006704301 0.004867555 -0.003423905 0.015440491 0.007012284 0.002498706 0.008481518 0.005202279 -0.009979452 -0.006013108 -0.006525652 -0.001604263 0.005494017 -0.009129760 -0.025682064 0.007456974 -0.021692127 0.003269342 0.022751823 0.010948486 -0.000103653 0.003305631 -0.002029860 -0.004123353 -0.003856734 -0.012909178 0.030914035 -0.002822412 -0.003969382 0.010316213 0.005361707 0.010867427 -0.002727875 -0.012227580 0.000302130 0.000975947 -0.005722481 0.022083240 -0.010916231 -0.012596724 -0.008969902 -0.003905450 -0.012415446 -0.002463504 0.011809373 0.002271674 0.006107812 -0.001239818 -0.007556186 0.005808389 0.009682840 -0.008126237 -0.007689732 0.006773512 0.005644110 -0.009677070 0.000036558 0.001850115 0.008261248 0.002691290 0.001329542 0.002006058 0.000910887 0.004023852 0.001343486 -0.002485839 -0.004113201 -0.005368722 0.000555505 0.005554260 -0.000921947 -0.009763588 0.002505701 -0.005850109 -0.003756985 -0.006654035 0.005650627 -0.002788896 0.002181660 -0.003490091 0.003677279 -0.001520132 -0.005213932 0.000755036 -0.000586229 -0.000974618 0.006510026 0.001327773 0.004010053 -0.002008649 -0.004545010 0.003088575 0.004900645 -0.003483228 0.001450405 -0.007985711 -0.000739491 -0.001808113 0.004684048 -0.004411452 0.044028101 0.010785095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1430.86371230415 -1430.86373838006 -0.000026075910 -1430.86373741777 0.000000962290 -1430.86373865265 -0.000001234884 -1430.86373866092 -0.000000008265 -1430.86373867788 -0.000000016965 -1430.86373867880 -0.000000000916 -1430.86373867877 0.000000000025 -1430.86373867881 -0.000000000035 -1430.86373868 9 1.424843090742e+03 -7.492499256455e+03 2.567691078448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716483 -18.747438 -18.725098 -14.058387 -14.037313 -14.017741 -10.025070 -10.011622 -9.983646 -9.977189 -9.975425 -9.951055 -9.942885 -9.940881 -9.940283 -9.938220 -9.936777 -9.932516 -9.920921 -9.920117 -9.919271 -9.918627 -9.916361 -9.195472 -7.021293 -7.007468 -7.007125 -0.964202 -0.955070 -0.887584 -0.866620 -0.826005 -0.822138 -0.792121 -0.776911 -0.736062 -0.705107 -0.693955 -0.687665 -0.684259 -0.646050 -0.636043 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0.364139 0.371083 0.374503 0.376205 0.391631 0.392177 0.400628 0.402723 0.409138 0.413396 0.423527 0.427929 0.433583 0.449705 0.452818 0.457136 0.460165 0.474820 0.488504 0.491404 0.492797 0.499881 0.505526 0.510007 0.520522 0.540765 0.546432 0.555221 0.569109 0.585591 0.587327 0.599727 0.608871 0.616099 0.624490 0.632608 0.634669 0.655054 0.662272 0.674294 0.677894 0.691314 0.703252 0.723697 0.727865 0.734614 0.757397 0.769898 0.790890 0.811034 0.819656 0.838443 0.843104 0.855362 0.866913 0.873828 0.891858 0.894496 0.901291 0.911222 0.926898 0.938625 0.944505 0.949169 0.961462 0.987400 0.992729 0.997306 1.007985 1.024999 1.036370 1.057078 1.068587 1.075197 1.097450 1.102960 1.128485 1.141996 1.163138 1.179079 1.188479 1.202042 1.219091 1.232708 1.293192 1.304233 1.326402 1.358619 1.373911 1.428476 1.451555 1.504918 1.537665 1.622889 1.684048 1.716535 5.863370 5.895054 5.897979 8.808820 22.262446 22.370436 22.398287 22.444884 22.514548 22.536020 22.550286 22.562678 22.567446 22.616562 22.642551 22.666125 22.674683 22.685824 22.689488 22.762053 22.774885 31.457406 31.523323 31.537849 41.560355 41.565258 217.712707 137.016878 29.117130 29.117924 22.045217 22.046170 22.046232 15.959878 15.956851 15.956021 15.954596 15.957079 15.953508 15.956036 15.954448 15.953356 15.953874 15.957085 15.954713 15.955613 15.954524 15.955955 15.955769 15.954162 21.398147 20.479056 20.497619 20.497655 2.346089 2.359711 2.054249 2.093508 1.942314 2.024735 1.562580 2.250789 1.644900 1.607298 1.836450 1.610088 1.804685 1.645097 1.656134 1.675384 1.658192 1.458851 1.567337 1.530995 1.542851 1.352971 1.081904 1.281998 1.686342 1.482629 1.267436 1.501063 1.497496 1.254700 1.447100 1.433070 1.222633 1.379720 1.194210 1.313445 1.463321 1.577721 1.528320 1.639164 1.492108 1.429045 1.859949 1.897120 1.394383 1.373591 1.474701 1.418561 1.694865 2.387782 1.212104 1.888984 1.210984 1.300630 1.951406 2.050559 1.948094 2.268571 2.185132 1.449905 1.746812 1.408240 1.446721 2.067679 2.631628 2.284546 1.527992 1.715138 1.586532 1.539831 1.383779 1.224167 1.490216 1.445209 1.507323 1.312227 1.510305 1.188564 1.329388 1.267887 1.309020 1.755169 1.640479 1.450779 1.351053 1.570114 1.183434 1.734767 1.378378 1.586202 1.641919 1.463399 1.281758 1.306800 1.368109 1.871131 1.356496 1.264774 1.360332 1.404409 1.359070 1.424467 1.614377 1.513087 1.729843 1.736380 1.621688 1.578891 1.710952 1.650254 1.775076 1.837749 2.150859 1.954821 2.044255 1.683664 1.856499 2.082918 1.767769 1.951387 2.131689 1.772698 1.673093 1.703368 1.925818 1.976702 2.130306 1.644166 1.958520 1.985021 1.868998 2.113114 2.265274 2.363017 2.101473 2.031939 2.081053 2.396432 2.918950 2.116248 2.279748 2.212332 2.288997 2.530076 2.701557 2.196895 2.113249 1.904430 2.243934 2.126290 2.615937 2.467797 2.144278 3.370666 2.232214 2.273133 2.548436 2.313853 2.272787 2.646688 2.409905 2.715384 2.626597 2.299105 2.433611 2.562016 2.603429 2.848875 2.593529 2.615271 2.641121 2.614757 2.659959 2.785761 2.842009 2.846662 2.648598 2.763144 2.884555 2.821037 2.780467 2.919279 2.802349 2.891940 2.862019 2.911381 2.822191 2.895416 3.025225 2.917099 3.012696 3.036275 2.899396 2.822751 2.778682 2.950423 3.096477 2.693983 2.814008 2.932139 2.585346 2.877133 3.017546 2.697656 2.933672 3.046493 3.043540 3.365377 2.869441 2.977377 3.273341 2.969924 4.185711 3.915857 5.106717 5.197615 16.518477 16.515614 16.578499 34.868931 57.409338 57.404518 57.394499 57.406781 57.408244 57.400812 57.405107 57.405138 57.402013 57.390273 57.401903 57.399306 57.395344 57.401576 57.394938 57.385608 57.385538 80.073786 80.073646 80.071474 105.845108 105.843524 561.938828 1.424843090742D+03 PT7810.900S Sat Jun 3 21:56:27 2017 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 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.002833 -0.207620 -0.269849 -0.179529 -0.201876 -0.648993 -0.411352 0.491351 0.271372 -0.558911 0.482179 0.137480 -0.426172 -0.325221 0.242431 -0.426697 -0.358054 -0.666082 -0.206900 -0.229489 -0.236890 -0.263229 -0.246378 0.236112 0.257182 0.309441 0.256917 0.251050 0.241563 0.283956 0.232256 0.283795 0.240848 0.259432 0.233742 0.241854 0.237571 0.337999 0.331876 0.00000 -14.01774 -10.02507 -10.01162 -9.98365 -9.97719 -9.97543 -9.95105 -9.94288 -9.94088 -9.94028 -9.93822 -9.93678 -9.93252 -9.92092 -9.92012 -9.91927 -9.91863 -9.91636 -9.19547 -7.02129 -7.00747 -7.00712 -0.96420 -0.95507 -0.88758 -0.86662 -0.82601 -0.82214 -0.79212 -0.77691 -0.73606 -0.70511 -0.69395 -0.68767 -0.68426 -0.64605 -0.63604 -0.58193 -0.57701 -0.56253 -0.55231 -0.53264 -0.52743 -0.50810 -0.48378 -0.48211 -0.46136 -0.45501 -0.44682 -0.44442 -0.42652 -0.42485 -0.42036 -0.40740 -0.40530 -0.39757 -0.38660 -0.38462 -0.37468 -0.37010 -0.36763 -0.36101 -0.35736 -0.35006 -0.34594 -0.33750 -0.33522 -0.32520 -0.32005 -0.31182 -0.30882 -0.28225 -0.26040 -0.25872 -0.24144 -0.23616 -0.23408 -0.22508 -0.21260 -0.20935 -0.19658 -0.07422 -0.07325 -0.05535 -0.04873 -0.03722 -0.02793 0.00428 0.05065 0.06126 0.06460 0.07611 0.08127 0.08526 0.09052 0.09577 0.10625 0.10866 0.11576 0.12066 0.12223 0.13058 0.13414 0.14032 0.14539 0.14672 0.14981 0.15380 0.16486 0.16810 0.17250 0.18375 0.19300 0.19603 0.20424 0.20905 0.21111 0.22544 0.22981 0.23519 0.24272 0.24382 0.25716 0.26081 0.26370 0.28005 0.28086 0.28929 0.29840 0.30424 0.30655 0.31137 0.31568 0.32714 0.33568 0.33808 0.34136 0.34406 0.34591 0.34976 0.35525 0.35968 0.36414 0.37108 0.37450 0.37620 0.39163 0.39218 0.40063 0.40272 0.40914 0.41340 0.42353 0.42793 0.43358 0.44971 0.45282 0.45714 0.46017 0.47482 0.48850 0.49140 0.49280 0.49988 0.50553 0.51001 0.52052 0.54077 0.54643 0.55522 0.56911 0.58559 0.58733 0.59973 0.60887 0.61610 0.62449 0.63261 0.63467 0.65505 0.66227 0.67429 0.67789 0.69131 0.70325 0.72370 0.72786 0.73461 0.75740 0.76990 0.79089 0.81103 0.81966 0.83844 0.84310 0.85536 0.86691 0.87383 0.89186 0.89450 0.90129 0.91122 0.92690 0.93862 0.94451 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 1 Cl 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 0.74383 1.22402 0.97468 1.01017 1.08924 0.92759 1.79320 1.79969 1.79459 0.22800 0.22797 0.22799 0.80230 0.87990 0.81896 0.77568 0.92166 0.80818 1.13253 0.85916 0.97438 0.86200 1.08552 1.08240 1.20591 0.32510 0.36780 0.34652 1.13251 0.85922 0.97062 0.85583 1.18586 1.06576 1.13280 0.41166 0.27154 0.40866 1.15916 0.83111 0.81215 0.70653 1.05203 0.94084 1.09357 0.21460 0.07286 0.30098 1.15918 0.83099 0.81593 0.75218 1.03317 1.09289 0.95567 0.18343 0.31998 0.08084 1.15910 0.83132 0.82253 0.73749 1.09921 0.97083 1.07658 0.39906 0.18284 0.36260 1.17430 0.81387 0.71822 0.72727 0.85554 0.81399 0.94479 0.07835 0.07777 0.20630 1.17435 0.81379 0.75063 0.39650 0.89504 0.80817 0.88946 -0.16060 0.15387 -0.19466 1.17434 0.81383 0.75637 0.38802 0.88913 0.82525 0.86678 -0.12411 0.15308 -0.02761 1.17425 0.81414 0.73005 0.69371 0.97066 0.85547 0.84014 0.25213 0.11164 0.07662 1.17442 0.81389 0.75227 0.41755 0.86795 0.88856 0.82024 -0.04055 -0.14769 0.02247 1.17457 0.81399 0.79021 0.27046 0.79391 0.76731 0.90933 0.09277 0.15658 0.06960 1.17435 0.81396 0.74932 0.57061 0.90339 0.80988 0.91448 0.02101 0.24417 0.22573 1.17434 0.81400 0.75034 0.55949 0.90534 0.80556 0.91471 0.01488 0.23181 0.15159 1.17449 0.81441 0.79085 0.13882 0.82076 0.86419 0.80780 0.14375 0.04237 0.16531 1.17437 0.81402 0.74958 0.56459 0.88551 0.89919 0.83338 0.20551 0.06742 0.20145 1.17437 0.81399 0.75060 0.56733 0.86695 0.93312 0.81756 0.14347 0.18491 0.14270 1.17424 0.81435 0.73434 0.71097 0.98190 0.95293 0.75726 0.22755 0.19816 0.08456 1.17448 0.81396 0.74525 0.67222 0.86016 0.82867 0.85136 -0.01833 0.19390 0.01725 1.17437 0.81405 0.75169 0.55927 0.95197 0.79251 0.87341 0.15168 0.17796 -0.00687 1.17442 0.81413 0.75517 0.53112 0.86550 0.92002 0.81836 0.06492 0.15224 0.12801 1.17442 0.81411 0.75522 0.53575 0.88151 0.89783 0.82409 0.18311 -0.01369 0.19215 1.17442 0.81416 0.75523 0.54366 0.86483 0.90861 0.82837 0.09183 0.07483 0.18971 0.51297 0.22611 0.51081 0.22878 0.50064 0.19596 0.51175 0.22177 0.51356 0.23893 0.51575 0.24289 0.51221 0.20997 0.51098 0.26121 0.50295 0.21566 0.51063 0.25085 0.51074 0.22867 0.51564 0.25537 0.51526 0.24757 0.51539 0.25129 0.48872 0.17284 0.49113 0.17022 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 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.047652 -0.241317 -0.294459 -0.183816 -0.224270 -0.641567 -0.410398 0.473464 0.284921 -0.518815 0.430889 0.161245 -0.426900 -0.322053 0.237251 -0.395050 -0.395008 -0.636249 -0.138921 -0.240035 -0.223883 -0.244502 -0.245651 0.260916 0.260417 0.303405 0.266476 0.247507 0.241358 0.277824 0.227808 0.281382 0.238525 0.260592 0.228988 0.237170 0.233325 0.338435 0.338650 0.00000 -8.63197818e-01 2.01473245e+00 -7.60882939e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1940 5.1209 -1.9340 5.8973 -140.7377 -150.2274 -140.0259 19.7341 8.3133 3.8719 2.9259 -6.5637 3.6378 19.7341 8.3133 3.8719 122.2870 46.5856 -68.4774 0.3658 16.8611 -56.3457 35.1620 33.7546 -39.8357 2.0645 -4838.2357 -2380.0352 -2292.4094 235.4301 472.7628 204.8606 12.9938 384.0875 125.6270 -1342.3123 -1167.6967 -876.5520 49.2237 35.8578 157.9193 0 -1430.8637387 8.201E-9 4.682E-5 2.175362,-4.8799771,2.7046152,14.6718298,6.1807082,2.8786495 C01 [X(C17H16Cl1N3O2)] -0.8631978 2.0147325 -0.7608829 @ -0.000039967 0.000014487 0.000031703 -0.000094775 -0.000011902 0.000130013 0.000050124 -0.000068201 0.000035317 0.000053213 0.000046412 -0.000038489 0.000023323 -0.000028414 0.000033015 0.000041569 -0.000089823 -0.000078338 0.000011660 -0.000001366 0.000011692 -0.000042267 -0.000005247 -0.000108030 0.000059019 -0.000034577 0.000042429 0.000025521 -0.000038677 -0.000058308 -0.000034552 0.000039015 -0.000060125 0.000181968 0.000163917 -0.000086571 -0.000048569 0.000034533 0.000080943 -0.000051575 0.000006578 -0.000005909 -0.000061255 0.000117008 0.000010843 -0.000019238 -0.000008752 -0.000003603 -0.000062019 -0.000043390 0.000085897 -0.000008660 -0.000003571 -0.000048204 0.000107724 -0.000056422 -0.000097491 -0.000040515 0.000015683 0.000014066 -0.000009849 0.000002950 0.000013758 0.000027918 0.000015729 -0.000023934 -0.000004177 -0.000016993 0.000001479 0.000022553 -0.000019902 0.000023748 0.000017136 -0.000028513 0.000054925 -0.000064735 0.000003516 0.000003800 -0.000008101 -0.000011306 -0.000024444 -0.000000908 0.000001217 0.000005833 0.000025845 -0.000003336 -0.000008805 0.000006258 -0.000013184 -0.000006083 -0.000002607 0.000007028 0.000018050 -0.000017921 -0.000002828 0.000034727 0.000024256 -0.000004175 -0.000000171 0.000020849 -0.000008327 -0.000006619 0.000003254 -0.000010255 -0.000006422 -0.000009229 0.000017642 -0.000000039 -0.000004249 -0.000007214 0.000000910 -0.000042246 0.000028008 0.000001771 -0.000034777 0.000002652 0.000026662 313.65379999999976 AuxInfo=1/0/N:18,23,21,22,16,17,20,14,13,10,11,19,8,9,12,7,15,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39ClO1O1NNNCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s4;s7;s2s5s10;s8;s9;s3s4s6;s11;s11;s5;s1s13;s14s19;s16;s17;s21s22;s7;s10;s10;s13;s14;s16;s17;s18;s18;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000068787 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H16ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.65379999999976 0 1 AuxInfo=1/0/N:18,23,21,22,16,17,20,14,13,10,11,19,8,9,12,7,15,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39ClO1O1NNNCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s4;s7;s2s5s10;s8;s9;s3s4s6;s11;s11;s5;s1s13;s14s19;s16;s17;s21s22;s7;s10;s10;s13;s14;s16;s17;s18;s18;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22565.inp" -scrdir="/scratch/" chk=000068787-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 000068787 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000252 0.000075 0.040173 0.011658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.707596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2069.1014047147 270 628 270 86 86 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 39 39 39 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 0 313.65379999999976 AuxInfo=1/0/N:18,23,21,22,16,17,20,14,13,10,11,19,8,9,12,7,15,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39ClO1O1NNNCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s4;s7;s2s5s10;s8;s9;s3s4s6;s11;s11;s5;s1s13;s14s19;s16;s17;s21s22;s7;s10;s10;s13;s14;s16;s17;s18;s18;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.178875 0.000000 8.058007 4.491587 0.000000 6.287397 3.373418 2.347993 0.000000 6.069063 2.333096 5.155569 3.123417 0.000000 7.468967 5.283288 2.334528 2.370518 5.333924 0.000000 5.313273 4.067914 3.690254 1.479995 2.994480 2.822596 0.000000 4.117360 4.299748 4.727079 2.494104 2.491057 4.259923 1.533404 0.000000 4.637346 3.647175 5.374576 3.169002 1.432209 5.294479 2.595617 1.427900 0.000000 6.539779 2.457593 2.801245 1.473680 2.499504 3.719941 2.541949 2.828255 2.866107 0.000000 6.200146 4.150466 4.577997 2.542419 3.227719 3.309948 1.551886 2.547234 3.192078 3.509513 0.000000 6.934616 1.265260 4.075238 2.481406 1.407770 4.682343 3.023713 3.075256 2.493468 1.535932 3.406467 0.000000 2.791800 5.676002 5.549358 3.561669 3.769392 4.919363 2.534323 1.414478 2.448637 3.990353 3.562624 4.428957 0.000000 4.101885 4.704844 6.638239 4.514049 2.460038 6.616320 3.881309 2.459179 1.418324 4.076728 4.447981 3.657041 2.813078 0.000000 7.232552 4.241219 1.268325 1.408218 4.477441 1.397855 2.534947 3.761090 4.569295 2.472908 3.379507 3.626794 4.608125 5.892728 0.000000 5.930711 5.337651 5.892500 3.844485 4.040625 4.341897 2.559125 3.076042 3.726763 4.789657 1.419308 4.577037 3.686790 4.685020 4.651140 0.000000 7.561135 3.652749 4.514002 2.909106 3.525977 3.461619 2.597032 3.691815 4.015910 3.693074 1.415251 3.341577 4.873523 5.333894 3.484138 2.442590 0.000000 6.910242 2.770841 6.461527 4.492814 1.480682 6.571450 4.257366 3.730636 2.512835 3.863575 4.062348 2.474319 4.893654 2.979341 5.795038 4.603741 4.121975 0.000000 1.821515 6.382750 6.764070 4.783277 4.247649 6.312407 3.833783 2.446415 2.815883 4.911329 4.715485 5.151582 1.406420 2.420395 5.909557 4.656620 5.995342 5.130174 0.000000 2.795298 5.999021 7.262527 5.193665 3.760795 7.064604 4.381141 2.853036 2.463568 4.974042 5.092883 4.864832 2.453624 1.409275 6.477999 5.094127 6.204602 4.351891 1.406964 0.000000 7.100758 5.983525 6.911182 4.999636 4.915993 5.265398 3.867806 4.412327 4.838848 5.894625 2.459336 5.455496 5.040936 5.712780 5.697795 1.411415 2.825261 5.131495 5.887927 6.192555 0.000000 8.510033 4.541264 5.782496 4.322127 4.499109 4.569037 3.892809 4.860822 5.062639 5.043508 2.454855 4.467114 5.963975 6.253586 4.794245 2.818725 1.414208 4.699089 6.994291 7.132509 2.443157 0.000000 8.316120 5.647679 6.869080 5.196477 5.115497 5.365625 4.395295 5.159289 5.417114 6.004414 2.844236 5.413610 6.040094 6.425250 5.761793 2.449104 2.453031 5.177302 6.955431 7.134017 1.415351 1.412835 0.000000 5.098680 5.115417 3.816051 2.086893 4.062961 2.501753 1.108383 2.124515 3.454680 3.350777 2.151793 4.079818 2.520165 4.579940 2.631941 2.795638 3.272797 5.323898 3.923617 4.782364 4.124251 4.462578 4.808726 0.000000 5.854120 3.226806 3.362932 2.138726 2.729696 4.344058 2.900224 2.681370 2.679498 1.108123 4.126108 2.186529 3.576135 3.622769 3.122605 5.247988 4.582073 4.133805 4.307424 4.355998 6.468165 5.940177 6.766255 3.566244 0.000000 7.514301 2.566770 2.307879 2.085197 3.395801 3.856398 3.437265 3.906310 3.936363 1.100246 4.312904 2.151766 5.012088 5.094922 2.486305 5.672702 4.230663 4.613908 5.942623 6.005060 6.700784 5.533084 6.646425 4.128669 1.791478 0.000000 2.912334 6.367879 5.482263 3.750984 4.661401 4.580889 2.721432 2.176691 3.443646 4.475645 3.780185 5.140522 1.094875 3.907889 4.515323 3.830261 5.129948 5.844488 2.171008 3.440213 5.190318 6.212503 6.244252 2.235542 4.124844 5.403815 0.000000 4.958918 4.742261 7.310025 5.256355 2.677882 7.461414 4.767104 3.450490 2.178409 4.595790 5.186585 3.900431 3.907074 1.094124 6.649780 5.440408 5.886396 2.709100 3.410657 2.164034 6.316451 6.701386 6.900467 5.564272 4.178220 5.521932 5.001869 0.000000 4.996578 5.986500 6.292943 4.195044 4.367136 4.737362 2.742692 2.872061 3.686869 5.127375 2.182125 5.062308 3.056714 4.418625 5.047049 1.097264 3.437880 5.008857 3.920056 4.528480 2.174563 3.915950 3.441009 2.728778 5.370791 6.092805 3.111898 5.279388 0.000000 8.009828 2.982917 3.756760 2.526945 3.487093 3.200602 2.809285 3.961300 4.195380 3.125765 2.178709 2.870416 5.239794 5.578606 2.934255 3.437895 1.095403 4.196991 6.385973 6.547467 3.920624 2.176713 3.442450 3.553107 4.152026 3.427237 5.517595 6.073476 4.346670 0.000000 7.111180 3.271923 7.106959 5.244130 2.152352 7.450575 5.102509 4.363049 2.985512 4.384391 5.092129 3.057049 5.391402 3.017294 6.558423 5.611736 5.200693 1.106317 5.389041 4.383425 6.171849 5.796017 6.259112 6.149352 4.452522 5.065954 6.416462 2.375260 5.907487 5.196252 0.000000 7.907508 2.308406 6.416692 4.666027 2.095426 6.592225 4.630233 4.435551 3.384970 4.041788 4.232504 2.520550 5.715084 4.044697 5.825756 4.899838 3.912229 1.100787 6.108664 5.418231 5.242646 4.328071 4.986245 5.726421 4.545960 4.597591 6.586369 3.788932 5.504864 3.849304 1.784770 0.000000 6.643872 3.712045 7.074570 4.933191 2.122358 6.840437 4.369355 3.775883 2.681424 4.577793 3.936707 3.313376 4.792094 2.968380 6.253409 4.132988 4.145548 1.101909 4.945156 4.181311 4.510745 4.516778 4.693836 5.353423 4.827773 5.433718 5.727016 2.768744 4.474297 4.494911 1.804628 1.806435 0.000000 2.932326 6.860518 8.292169 6.266348 4.639865 8.148663 5.473812 3.946559 3.455824 5.959894 6.138997 5.785484 3.444492 2.181217 7.547759 6.044754 7.234144 5.020288 2.179010 1.093556 7.059498 8.099575 8.028744 5.848810 5.278136 6.957908 4.341561 2.500587 5.428410 7.590156 4.861690 6.116686 4.799900 0.000000 7.212554 6.986662 7.914984 5.972857 5.744819 6.171847 4.734053 5.098268 5.523569 6.870411 3.449521 6.423463 5.504374 6.206689 6.679131 2.175446 3.921094 5.852819 6.197650 6.522136 1.095847 3.438076 2.181335 4.868972 7.360611 7.722973 5.605027 6.797394 2.499789 5.016465 6.831874 6.043250 5.086691 7.287846 0.000000 9.546087 4.664893 6.094832 4.941754 5.096430 5.090919 4.768926 5.776139 5.865935 5.532142 3.442736 4.875413 6.953057 7.069782 5.266708 3.914290 2.173817 5.161209 7.983127 8.047959 3.438672 1.095599 2.179553 5.373234 6.517741 5.847512 7.220761 7.419807 5.011507 2.497276 6.213232 4.571159 5.091303 9.005678 4.347579 0.000000 9.236594 6.469152 7.848489 6.263278 6.045112 6.322817 5.490827 6.220011 6.405942 7.036004 3.939839 6.358682 7.068728 7.340129 6.775054 3.442722 3.446307 5.922679 7.922623 8.051308 2.182830 2.181046 1.095604 5.879441 7.821087 7.637609 7.268335 7.739844 4.346207 4.347138 6.970096 5.642915 5.371866 8.893246 2.515892 2.515065 0.000000 8.271668 6.042920 2.511833 3.276524 6.294904 1.018069 3.833254 5.243604 6.286566 4.514364 4.275634 5.544260 5.824103 7.600130 2.050425 5.247587 4.296750 7.527548 7.214688 8.017559 6.076378 5.279891 6.094834 3.426306 5.122865 4.461809 5.390926 8.444441 5.639539 3.960154 8.396832 7.490673 7.827009 9.094029 6.952780 5.680392 6.980927 0.000000 7.323728 5.357309 3.231981 2.618726 5.202396 1.019717 2.583163 4.088751 5.140778 4.053201 2.648852 4.748161 4.759093 6.460378 2.126689 3.517521 2.844874 6.321743 6.155899 6.904693 4.335952 3.812679 4.464011 2.249778 4.723696 4.376568 4.428824 7.313132 3.987110 2.880527 7.281911 6.341704 6.442135 7.990083 5.217420 4.432679 5.405571 1.749635 0.000000 C17H16ClN3O2 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 0 313.65379999999976 AuxInfo=1/0/N:18,23,21,22,16,17,20,14,13,10,11,19,8,9,12,7,15,1,6,5,4,2,3/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,17.3,22.1,23.1/rA:39ClO1O1NNNCC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s5s8;s4;s7;s2s5s10;s8;s9;s3s4s6;s11;s11;s5;s1s13;s14s19;s16;s17;s21s22;s7;s10;s10;s13;s14;s16;s17;s18;s18;s18;s20;s21;s22;s23;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2999239 0.1812161 0.1728317 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= 15225 NPrTT= 77558 LenC2= 13614 LenP2D= 43810. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.05D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 259 260 260 260 261 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1430.43787664054 -1429.47055451216 0.967322128381 -1430.27721057506 -0.806656062896 -1430.77299694075 -0.495786365697 -1430.80817750905 -0.035180568297 -1430.85825515161 -0.050077642563 -1430.86182974815 -0.003574596540 -1430.86305287650 -0.001223128347 -1430.86330957588 -0.000256699379 -1430.86335139490 -0.000041819026 -1430.86335993885 -0.000008543946 -1430.86375988767 -0.000399948818 -1430.86375986602 0.000000021644 -1430.86376055260 -0.000000686572 -1430.86376109213 -0.000000539533 -1430.86376116305 -0.000000070918 -1430.86376116792 -0.000000004877 -1430.86376116853 -0.000000000612 -1430.86376116874 -0.000000000201 -1430.86376116873 0.000000000008 -1430.86376117 20 1.424843154971e+03 -7.492499753392e+03 2.567691432538e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=679441537. IVT= 241012 IEndB= 241012 NGot= 939524096 MDV= 270033680 LenX= 270033680 LenY= 269960339 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= 36585 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=679212136. 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= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 5.62D+02 1.17D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.24D+02 1.70D+00. 117 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 6.60D-01 1.58D-01. 117 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 8.41D-04 3.70D-03. 97 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 1.67D-07 2.56D-05. 16 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 1.75D-11 3.10D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 3.75D-15 7.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 584 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.999 8.286 190.939 -19.881 1.000 189.416 512.683 43.478 345.972 -80.159 -5.672 361.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5082.500S Sat Jun 3 22:17:50 2017 -100.71647 -18.74744 -18.72509 -14.05840 -14.03731 -14.01774 -10.02507 -10.01163 -9.98365 -9.97720 -9.97543 -9.95106 -9.94289 -9.94089 -9.94029 -9.93822 -9.93679 -9.93250 -9.92091 -9.92010 -9.91926 -9.91862 -9.91635 -9.19546 -7.02128 -7.00746 -7.00711 -0.96420 -0.95507 -0.88759 -0.86662 -0.82601 -0.82214 -0.79211 -0.77691 -0.73606 -0.70511 -0.69396 -0.68766 -0.68426 -0.64605 -0.63604 -0.58194 -0.57701 -0.56252 -0.55230 -0.53264 -0.52743 -0.50810 -0.48377 -0.48212 -0.46136 -0.45501 -0.44682 -0.44442 -0.42652 -0.42485 -0.42036 -0.40739 -0.40530 -0.39757 -0.38660 -0.38462 -0.37468 -0.37010 -0.36763 -0.36101 -0.35736 -0.35006 -0.34594 -0.33749 -0.33521 -0.32519 -0.32004 -0.31182 -0.30882 -0.28226 -0.26040 -0.25872 -0.24144 -0.23616 -0.23408 -0.22508 -0.21260 -0.20934 -0.19658 -0.07422 -0.07325 -0.05535 -0.04873 -0.03722 -0.02793 0.00428 0.05065 0.06126 0.06460 0.07611 0.08128 0.08529 0.09052 0.09576 0.10626 0.10866 0.11577 0.12066 0.12223 0.13058 0.13414 0.14032 0.14539 0.14673 0.14982 0.15380 0.16486 0.16811 0.17253 0.18376 0.19299 0.19602 0.20425 0.20905 0.21112 0.22545 0.22982 0.23521 0.24273 0.24383 0.25713 0.26081 0.26369 0.28005 0.28087 0.28930 0.29842 0.30427 0.30656 0.31136 0.31568 0.32715 0.33566 0.33807 0.34135 0.34406 0.34589 0.34976 0.35524 0.35968 0.36415 0.37111 0.37447 0.37619 0.39168 0.39221 0.40066 0.40278 0.40913 0.41340 0.42355 0.42794 0.43360 0.44970 0.45284 0.45711 0.46016 0.47482 0.48851 0.49143 0.49280 0.49990 0.50555 0.51000 0.52052 0.54074 0.54643 0.55522 0.56909 0.58559 0.58731 0.59970 0.60883 0.61610 0.62447 0.63260 0.63468 0.65504 0.66224 0.67427 0.67789 0.69131 0.70326 0.72369 0.72786 0.73463 0.75738 0.76990 0.79087 0.81102 0.81966 0.83846 0.84310 0.85535 0.86690 0.87381 0.89185 0.89450 0.90129 0.91122 0.92688 0.93862 0.94449 0.94916 0.96145 0.98740 0.99272 0.99729 1.00799 1.02498 1.03637 1.05706 1.06858 1.07519 1.09745 1.10295 1.12848 1.14202 1.16312 1.17909 1.18848 1.20203 1.21906 1.23272 1.29320 1.30421 1.32640 1.35863 1.37390 1.42847 1.45156 1.50493 1.53766 1.62292 1.68404 1.71653 5.86337 5.89502 5.89797 8.80884 22.26245 22.37044 22.39829 22.44488 22.51454 22.53602 22.55030 22.56268 22.56744 22.61656 22.64256 22.66612 22.67469 22.68583 22.68949 22.76205 22.77489 31.45741 31.52333 31.53784 41.56036 41.56526 217.71272 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 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.047614 -0.241327 -0.294470 -0.183829 -0.224455 -0.641515 -0.410276 0.473609 0.284899 -0.519000 0.430815 0.161454 -0.426995 -0.322053 0.237210 -0.395008 -0.394850 -0.636245 -0.139020 -0.240009 -0.223876 -0.244548 -0.245628 0.260908 0.260483 0.303438 0.266494 0.247505 0.241324 0.277729 0.227816 0.281384 0.238534 0.260581 0.228979 0.237165 0.233314 0.338447 0.338629 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N N N C C C C C C C C C C C C C C C C C -0.047614 -0.241327 -0.294470 -0.183829 -0.224455 0.035561 -0.149367 0.473609 0.284899 0.044921 0.430815 0.161454 -0.160500 -0.074548 0.237210 -0.153684 -0.117121 0.111490 -0.139020 0.020572 0.005103 -0.007384 -0.012315 0.00000 8.38227232e-01 2.14042806e+00 -3.14894449e-01 2.66999121e+02 8.28623535e+00 1.90938989e+02 -1.98808258e+01 1.00044518e+00 1.89416068e+02 -5.2066 -4.4290 0.0011 0.0014 0.0016 4.7600 21.8979 45.4934 52.2353 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7212 45.4859 52.2303 60.6683 68.3670 86.6796 101.5939 113.6047 126.7300 143.3376 173.2374 199.7007 224.8706 235.9329 256.0996 278.6743 301.3529 339.5569 348.1802 357.4386 384.4998 403.3578 416.4433 433.6871 462.2309 484.9381 496.0559 502.3893 511.3770 549.3090 551.1120 596.7936 614.0138 621.8968 643.6125 660.9845 697.5714 710.4855 712.0891 730.5297 744.8647 751.9767 822.9589 830.6537 856.3697 861.0762 879.4574 895.5933 910.4048 936.5065 949.6427 960.5222 985.2365 989.5713 1003.3417 1025.0999 1031.4160 1055.8180 1081.2862 1087.2442 1093.4216 1116.1885 1136.7400 1140.7674 1163.5401 1173.7454 1189.7599 1201.1237 1211.5534 1235.3694 1251.3477 1282.7983 1299.2195 1321.8913 1329.5756 1334.7397 1347.6764 1375.0269 1383.3254 1403.8423 1407.0406 1422.0009 1436.3290 1463.2688 1475.5572 1478.8262 1480.4864 1497.8138 1577.7098 1588.4571 1591.6780 1592.5430 1609.1697 1610.4110 1640.4637 2977.9361 2980.2598 2986.6110 3080.0520 3110.9960 3117.1806 3125.0756 3130.0243 3140.9076 3148.8054 3151.4589 3155.4305 3165.9251 3177.6085 3517.3407 3670.6919 5.5909 6.1240 4.5733 6.2911 7.5142 3.4987 5.5453 1.4309 4.9037 2.8181 5.7245 5.7898 5.0056 5.0470 6.6942 5.3605 5.0245 6.1399 5.9181 4.2410 3.8598 2.8591 3.9250 1.9145 1.9078 2.5698 3.4351 6.2827 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