Gaussian 09 GINC-KIMIK2111 CBGUSER 000150544 EM64L-G09RevD.01 2-Sep-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 261.0398999999998 0 1 AuxInfo=1/0/N:17,12,16,15,14,11,6,7,13,10,8,9,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s4s5;s1s8;s8;s3;s2s9;s10;s11;s14s15;s12;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15134.inp" -scrdir="/scratch/" chk=000150544.chk nprocshared=8 mem=21GB #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 000150544 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 35 35 16 16 14 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 34.9688527 34.9688527 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 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 10 13 7 12 9 6 8 9 7 18 19 20 21 10 11 13 14 15 22 17 23 24 25 26 16 27 16 28 29 30 31 32 1.7277 1.7762 1.4214 1.4212 1.2332 1.495 1.3982 1.442 1.5203 1.0954 1.0953 1.096 1.0953 1.3948 1.3949 1.5191 1.3949 1.3948 1.087 1.5139 1.0958 1.0957 1.0918 1.0925 1.3948 1.0871 1.3949 1.086 1.086 1.0934 1.0951 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 8 5 5 5 7 7 18 3 3 3 6 6 20 5 5 10 4 4 5 1 1 8 8 8 15 3 3 3 17 17 23 2 2 2 9 9 25 10 10 16 11 11 16 14 14 15 12 12 12 30 30 31 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 12 8 9 9 7 18 19 18 19 19 6 20 21 20 21 21 10 11 11 5 13 13 8 14 14 15 22 22 17 23 24 23 24 24 9 25 26 25 26 26 16 27 27 16 28 28 15 29 29 30 31 32 31 32 32 111.5247 120.6633 118.6717 120.6651 110.672 107.9977 108.7733 110.0602 110.8421 108.4152 108.7477 109.4994 109.8497 109.2736 110.8971 108.5564 121.4467 118.5535 119.9998 122.7516 120.2169 117.0138 121.5322 118.4716 119.9962 120.0012 120.8931 119.1044 109.0127 109.7469 109.7761 109.6366 109.6949 108.9621 110.8714 107.263 107.5378 110.6136 110.1562 110.3149 120.0078 120.9228 119.0694 119.9986 120.0044 119.997 119.9965 120.0193 119.9843 110.9754 110.603 110.5905 108.8435 108.8497 106.8641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 7 8 8 8 9 9 9 6 6 9 9 6 6 8 8 5 5 5 18 18 18 19 19 19 5 5 11 11 5 5 10 10 4 4 4 5 5 5 1 1 8 8 8 8 22 22 3 3 3 23 23 23 24 24 24 10 10 27 27 11 11 28 28 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 7 7 7 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 6 20 21 17 23 24 7 18 19 7 18 19 10 11 10 11 4 13 4 13 3 20 21 3 20 21 3 20 21 1 14 1 14 15 22 15 22 2 25 26 2 25 26 16 27 16 27 16 28 16 28 30 31 32 30 31 32 30 31 32 15 29 15 29 14 29 14 29 -179.9996 -60.661 58.4668 -179.9932 -59.9041 59.8286 -90.0059 149.46 31.9925 89.9946 -30.5396 -148.007 -90.0063 90.0022 89.9933 -89.9982 0.0019 -178.4721 -179.9977 1.5283 -60.7389 179.7814 60.1526 58.5588 -60.9208 179.4504 178.484 59.0044 -60.6244 0.0126 -179.9914 -179.996 0.0 179.9945 0.4061 0.0029 -179.5855 3.139 122.0038 -115.7747 -178.3461 -59.4814 62.7401 179.9973 -0.0198 0.0011 179.9841 -0.0069 -179.9007 179.5888 -0.3049 179.9302 -59.1617 59.0226 59.773 -179.3188 -61.1346 -59.8415 61.0666 179.2509 -0.0052 179.9662 -179.9885 -0.0171 0.0081 -179.9633 179.9018 -0.0695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8791 LenP2D= 27952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.61D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00336 0.00571 0.00681 0.00859 0.01133 0.01303 0.01416 0.01529 0.02102 0.02154 0.02155 0.02157 0.02158 0.02163 0.02172 0.02179 0.02265 0.03946 0.04230 0.05360 0.05439 0.05647 0.05735 0.05771 0.05864 0.06058 0.07007 0.07299 0.09596 0.11115 0.11389 0.13253 0.13576 0.13719 0.15352 0.15843 0.15996 0.16000 0.16003 0.16005 0.16037 0.16059 0.16108 0.20851 0.22008 0.22057 0.22194 0.22828 0.23275 0.23415 0.24760 0.24954 0.25018 0.25148 0.25844 0.26628 0.27630 0.30134 0.30412 0.30799 0.31952 0.33641 0.34085 0.34144 0.34180 0.34216 0.34221 0.34251 0.34333 0.34427 0.34489 0.34622 0.34639 0.35160 0.35235 0.35288 0.35358 0.36557 0.39404 0.40612 0.41781 0.42414 0.42658 0.46379 0.46457 0.46615 0.46731 0.48364 0.88513 RFO step: Lambda=-1.57747249D-08. 1 2 3 0.00178353 0.00000212 0.00000000 0.00000175 0.00000023 0.00000023 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 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 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 3.44287 3.51307 2.76560 2.78270 2.37753 2.80396 2.71990 2.65403 2.89530 2.08430 2.09512 2.10354 2.10365 2.68040 2.68182 2.91053 2.66159 2.66701 2.07070 2.88745 2.10472 2.10275 2.08095 2.07910 2.67165 2.06705 2.67303 2.06902 2.06925 2.08848 2.08486 2.08632 1.96322 2.06886 2.07137 2.14295 1.98767 1.84426 1.91453 1.92390 1.89790 1.89330 1.89640 1.93181 1.92201 1.88268 1.94905 1.88179 2.12879 2.09376 2.06038 2.13620 2.16397 1.98293 2.08330 2.07226 2.12756 2.10860 2.04707 2.12733 1.87754 1.91692 1.91051 1.94091 1.93564 1.88243 1.95254 1.85817 1.85895 1.93473 1.94469 1.91120 2.07796 2.09429 2.11092 2.09381 2.09228 2.09709 2.09794 2.08328 2.10196 1.92766 1.92557 1.93357 1.89567 1.89320 1.88708 -3.01457 -0.95033 1.12877 -3.14148 -1.02666 1.03700 -0.92080 -3.03494 1.21065 2.21784 0.10370 -1.93389 -1.53739 1.57950 1.60729 -1.55901 0.00250 3.12987 3.14100 -0.01480 -1.01948 -3.11452 1.10393 1.04968 -1.04537 -3.11010 3.12312 1.02807 -1.03666 -0.02282 3.13116 -3.14016 0.01382 -3.13456 -0.01347 -0.01671 3.10438 -0.01734 2.05381 -2.09617 3.13873 -1.07331 1.05990 -3.13240 0.00543 -0.00312 3.13471 0.00909 -3.13646 -3.11104 0.02660 -3.12192 -1.02592 1.06317 1.06155 -3.12564 -1.03655 -1.03312 1.06287 -3.13122 -0.00498 3.13818 3.14041 0.00039 0.00203 -3.14115 -3.13560 0.00440 -0.00001 0.00000 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-0.00144 -0.00153 -0.00148 0.00037 0.00036 0.00040 0.00031 0.00022 0.00025 -0.00026 -0.00035 -0.00032 -0.00135 -0.00132 -0.00076 -0.00073 0.00016 -0.00034 -0.00043 -0.00094 -0.00006 -0.00009 0.00004 0.00003 0.00000 0.00012 -0.00003 -0.00006 0.00007 0.00023 0.00007 0.00019 0.00004 -0.00005 -0.00011 -0.00002 -0.00007 -0.00271 -0.00294 -0.00285 -0.00219 -0.00242 -0.00233 -0.00018 -0.00006 -0.00003 0.00010 0.00000 0.00006 0.00005 0.00012 -0.00031 -0.00031 -0.00031 -0.00026 -0.00025 -0.00025 -0.00035 -0.00034 -0.00034 0.00000 0.00002 -0.00012 -0.00010 0.00001 -0.00001 -0.00005 -0.00008 -0.00004 -0.00001 0.00005 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00007 0.00001 -0.00003 0.00004 0.00000 0.00001 -0.00003 -0.00003 0.00003 0.00003 -0.00002 0.00000 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0.00001 0.00000 -0.00008 0.00007 -0.00005 0.00000 -0.00004 0.00001 -0.00004 -0.00002 -0.00003 0.00003 -0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00016 -0.00006 -0.00009 0.00018 -0.00008 -0.00003 -0.00002 -0.00006 0.00000 0.00010 0.00002 0.00003 -0.00010 -0.00002 -0.00003 0.00006 -0.00005 -0.00001 -0.00005 -0.00002 0.00007 0.00003 -0.00007 0.00004 -0.00002 -0.00007 0.00010 0.00007 -0.00008 -0.00002 0.00002 -0.00004 0.00005 0.00000 -0.00005 -0.00002 -0.00034 0.00033 0.00007 -0.00002 0.00006 -0.00004 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00006 0.00005 -0.00003 -0.00002 -0.00008 -0.00196 -0.00201 -0.00202 0.00037 0.00038 0.00039 0.00059 0.00057 0.00062 0.00014 0.00011 0.00016 -0.00122 -0.00117 -0.00074 -0.00069 0.00008 -0.00049 -0.00039 -0.00097 -0.00032 -0.00034 -0.00023 -0.00031 -0.00033 -0.00022 -0.00036 -0.00038 -0.00027 0.00026 0.00014 0.00021 0.00009 -0.00013 0.00003 -0.00008 0.00008 -0.00357 -0.00385 -0.00376 -0.00298 -0.00326 -0.00317 -0.00015 -0.00011 -0.00003 0.00001 0.00001 0.00015 -0.00015 -0.00001 -0.00035 -0.00034 -0.00036 -0.00031 -0.00030 -0.00032 -0.00036 -0.00035 -0.00037 -0.00004 -0.00006 -0.00008 -0.00010 0.00005 0.00007 -0.00009 -0.00007 3.44292 3.51311 2.76545 2.78276 2.37751 2.80399 2.71986 2.65412 2.89530 2.08432 2.09511 2.10355 2.10365 2.68032 2.68190 2.91048 2.66159 2.66697 2.07071 2.88740 2.10470 2.10272 2.08098 2.07904 2.67164 2.06703 2.67305 2.06902 2.06925 2.08848 2.08485 2.08633 1.96317 2.06901 2.07131 2.14286 1.98785 1.84418 1.91451 1.92387 1.89784 1.89330 1.89650 1.93183 1.92204 1.88258 1.94903 1.88176 2.12885 2.09372 2.06037 2.13614 2.16394 1.98300 2.08333 2.07219 2.12760 2.10858 2.04699 2.12743 1.87761 1.91684 1.91049 1.94092 1.93560 1.88248 1.95254 1.85812 1.85893 1.93439 1.94502 1.91127 2.07794 2.09435 2.11088 2.09383 2.09228 2.09707 2.09794 2.08330 2.10195 1.92767 1.92564 1.93362 1.89564 1.89318 1.88700 -3.01653 -0.95235 1.12675 -3.14111 -1.02628 1.03739 -0.92020 -3.03437 1.21127 2.21798 0.10381 -1.93373 -1.53861 1.57834 1.60654 -1.55970 0.00258 3.12938 3.14061 -0.01578 -1.01980 -3.11486 1.10370 1.04936 -1.04570 -3.11032 3.12275 1.02769 -1.03693 -0.02256 3.13130 -3.13996 0.01390 -3.13469 -0.01344 -0.01679 3.10446 -0.02090 2.04996 -2.09993 3.13576 -1.07657 1.05673 -3.13255 0.00532 -0.00315 3.13472 0.00910 -3.13631 -3.11119 0.02658 -3.12227 -1.02626 1.06280 1.06124 -3.12593 -1.03687 -1.03348 1.06252 -3.13160 -0.00503 3.13812 3.14033 0.00029 0.00208 -3.14109 -3.13569 0.00433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000006 0.008268 0.001784 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.514177e-08 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 12 13 13 14 14 15 15 16 17 17 17 10 13 7 12 9 6 8 9 7 18 19 20 21 10 11 13 14 15 22 17 23 24 25 26 16 27 16 28 29 30 31 32 1.8219 1.859 1.4635 1.4725 1.2581 1.4838 1.4393 1.4045 1.5321 1.103 1.1087 1.1131 1.1132 1.4184 1.4192 1.5402 1.4085 1.4113 1.0958 1.528 1.1138 1.1127 1.1012 1.1002 1.4138 1.0938 1.4145 1.0949 1.095 1.1052 1.1033 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 8 5 5 5 7 7 18 3 3 3 6 6 20 5 5 10 4 4 5 1 1 8 8 8 15 3 3 3 17 17 23 2 2 2 9 9 25 10 10 16 11 11 16 14 14 15 12 12 12 30 30 31 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 12 8 9 9 7 18 19 18 19 19 6 20 21 20 21 21 10 11 11 5 13 13 8 14 14 15 22 22 17 23 24 23 24 24 9 25 26 25 26 26 16 27 27 16 28 28 15 29 29 30 31 32 31 32 32 112.4841 118.5368 118.6807 122.7823 113.8849 105.6683 109.6948 110.2312 108.7418 108.4782 108.6557 110.6848 110.1233 107.8698 111.6724 107.8187 121.9707 119.9638 118.0509 122.3952 123.9861 113.6134 119.3644 118.7316 121.9002 120.814 117.2884 121.8868 107.575 109.8312 109.4644 111.2058 110.9041 107.8551 111.8723 106.4651 106.5102 110.8519 111.4225 109.5039 119.0586 119.9942 120.9469 119.9665 119.8789 120.1543 120.2033 119.363 120.4337 110.4466 110.3273 110.7854 108.6138 108.4723 108.1218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 7 8 8 8 9 9 9 6 6 9 9 6 6 8 8 5 5 5 18 18 18 19 19 19 5 5 11 11 5 5 10 10 4 4 4 5 5 5 1 1 8 8 8 8 22 22 3 3 3 23 23 23 24 24 24 10 10 27 27 11 11 28 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 7 7 7 12 12 12 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 6 20 21 17 23 24 7 18 19 7 18 19 10 11 10 11 4 13 4 13 3 20 21 3 20 21 3 20 21 1 14 1 14 15 22 15 22 2 25 26 2 25 26 16 27 16 27 16 28 16 28 30 31 32 30 31 32 30 31 32 15 29 15 29 14 29 14 -172.7223 -54.4501 64.6739 -179.9933 -58.8234 59.4159 -52.7577 -173.889 69.3653 127.0731 5.9418 -110.8039 -88.0858 90.4989 92.0908 -89.3246 0.143 179.3286 179.9662 -0.8482 -58.4117 -178.449 63.2504 60.1422 -59.8951 -178.1957 178.9415 58.9042 -59.3964 -1.3074 179.4022 -179.9181 0.7916 -179.5968 -0.7716 -0.9573 177.8679 -0.9933 117.6744 -120.1014 179.8361 -61.4962 60.7279 -179.4735 0.3109 -0.1787 179.6056 0.5207 -179.7056 -178.2496 1.524 -178.8728 -58.7811 60.915 60.8225 -179.0859 -59.3898 -59.1937 60.898 -179.4059 -0.2856 179.8047 179.9322 0.0224 0.1163 -179.9749 -179.6567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.0398999999998 AuxInfo=1/0/N:17,12,16,15,14,11,6,7,13,10,8,9,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s4s5;s1s8;s8;s3;s2s9;s10;s11;s14s15;s12;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.323904 0.000000 5.803332 5.217379 0.000000 4.477403 2.836395 2.921093 0.000000 3.040669 4.067626 2.863991 2.350355 0.000000 3.677700 5.237038 2.391846 2.839728 1.495017 0.000000 5.093102 5.873134 1.421425 3.476934 2.480161 1.520319 0.000000 2.729616 4.610635 3.902811 3.603023 1.398169 2.514360 3.317209 0.000000 3.646541 2.717568 3.081009 1.233227 1.441959 2.526448 3.322851 2.467918 0.000000 1.727655 5.160645 5.177699 4.452594 2.436233 3.378215 4.458488 1.394815 3.337806 0.000000 4.020006 5.140445 4.044774 4.406374 2.401070 3.339028 3.565174 1.394926 3.298708 2.415984 0.000000 7.141155 6.233799 1.421177 4.191471 4.174322 3.679571 2.350010 5.026830 4.383221 6.360719 4.847896 0.000000 3.951524 1.776242 4.304822 2.390399 2.525192 3.901174 4.626483 2.849207 1.519059 3.474539 3.426047 5.439289 0.000000 2.688521 6.096926 6.285952 5.753563 3.704804 4.618385 5.518938 2.415897 4.580594 1.394875 2.789630 7.340385 4.432426 0.000000 4.517045 6.079885 5.391201 5.717885 3.681800 4.589795 4.826085 2.416019 4.552213 2.789772 1.394835 6.076591 4.394572 2.415915 0.000000 3.992146 6.506839 6.375158 6.287943 4.187629 5.114398 5.671531 2.789757 5.076717 2.416008 2.415988 7.219142 4.823537 1.394781 1.394928 0.000000 8.030260 6.032017 2.390246 4.387186 5.016357 4.776951 3.676356 5.943301 4.798949 7.297687 5.751078 1.513851 5.648230 8.303098 6.982879 8.166723 0.000000 3.921840 5.142381 2.638505 2.476092 2.108775 1.095389 2.157243 3.342870 2.606288 4.047181 4.307956 3.971497 4.095504 5.382193 5.580918 6.029264 4.879647 0.000000 3.351635 6.060718 3.349058 3.810499 2.118651 1.095286 2.167013 2.638706 3.368931 3.147430 3.516702 4.503528 4.606391 4.272470 4.551342 4.864025 5.732908 1.776947 0.000000 5.732431 6.813927 2.064420 4.231852 3.424728 2.147726 1.096042 4.258466 4.259695 5.268177 4.543939 2.609009 5.642354 6.315490 5.725297 6.511475 3.996761 2.488400 2.487672 0.000000 5.270807 6.245570 2.068186 4.190841 2.743444 2.167705 1.095290 3.124371 3.767457 4.309489 2.980537 2.596672 4.838587 5.148138 4.100663 5.062253 3.991479 3.072533 2.521990 1.779057 0.000000 4.893389 5.148507 3.414731 4.291621 2.637942 3.393699 3.181032 2.164390 3.353483 3.407018 1.087045 3.997073 3.593698 3.876565 2.145285 3.394989 4.838306 4.344162 3.796223 4.183863 2.511494 0.000000 7.275518 6.570316 2.067090 4.793634 4.337975 4.001430 2.606554 4.904292 4.723397 6.261960 4.435357 1.095801 5.609949 7.070519 5.518422 6.753844 2.146500 4.543526 4.699957 2.982012 2.369552 3.483522 0.000000 7.635019 7.137730 2.067400 4.851980 4.813940 4.001516 2.606369 5.707910 5.145699 6.971737 5.615675 1.095734 6.338557 7.974039 6.820276 7.908388 2.147191 4.184979 4.689563 2.382625 2.957174 4.836139 1.783742 0.000000 3.262609 2.344793 5.114851 3.115322 2.811870 4.232512 5.193975 2.791243 2.160406 2.953194 3.555844 6.321729 1.091795 3.808461 4.292724 4.399698 6.661049 4.448298 4.720891 6.181625 5.357610 4.021529 6.449150 7.171138 0.000000 4.554556 2.349031 4.298420 3.077148 2.828416 4.226427 4.666905 2.850870 2.155146 3.666829 2.951030 5.236997 1.092453 4.398256 3.822076 4.463896 5.420507 4.633466 4.929096 5.745027 4.659904 2.964617 5.216809 6.224795 1.792667 0.000000 2.838293 6.759169 7.269734 6.541635 4.596233 5.442220 6.455846 3.407161 5.407108 2.164666 3.876585 8.367615 5.198243 1.087057 3.394706 2.144868 9.339570 6.114205 4.986237 7.190466 6.134700 4.963441 8.128141 8.965985 4.418037 5.267671 0.000000 5.603002 6.721888 5.844285 6.473721 4.553189 5.388693 5.369830 3.400196 5.353314 3.875775 2.154058 6.305782 5.131436 3.400041 1.086004 2.154063 7.156858 6.411582 5.397993 6.241301 4.510831 2.466673 5.590810 7.065389 5.138736 4.388817 4.288923 0.000000 4.842660 7.399323 7.398854 7.354155 5.273584 6.171610 6.679398 3.875745 6.135356 3.400249 3.400010 8.171607 5.776650 2.154154 2.153914 1.085987 9.116723 7.096719 5.862560 7.487064 6.001010 4.289162 7.629955 8.855253 5.297781 5.359575 2.466277 2.480616 0.000000 9.046997 7.001027 3.346633 5.478318 6.018829 5.732199 4.499014 6.860168 5.862416 8.234796 6.526803 2.161566 6.649210 9.170541 7.673768 8.924030 1.093417 5.879952 6.628675 4.690993 4.679610 5.543538 2.493076 2.494359 7.669492 6.330937 10.225858 7.721615 9.824760 0.000000 8.131535 5.954620 2.650279 4.163480 5.226799 4.894157 3.981902 6.331298 4.840344 7.619650 6.358933 2.158164 5.784139 8.739749 7.665543 8.759885 1.095081 4.748286 5.890746 4.188356 4.546494 5.547394 3.061516 2.497552 6.796074 5.746232 9.733386 7.952563 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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 H 1S 2S 19 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|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 0.74382 1.22403 0.97461 1.00946 1.09100 0.91955 1.80369 1.79508 1.78985 0.22667 0.22776 0.22803 0.94186 0.82778 0.76298 0.93102 0.79397 0.67797 0.74382 1.22405 0.97394 1.01158 1.08628 0.91826 1.79936 1.78685 1.80216 0.22760 0.22859 0.22743 0.88073 0.72192 0.91546 0.86877 0.61678 0.94180 1.13231 0.85941 0.94146 0.90460 1.08724 1.13925 1.22219 0.23317 0.36221 0.34803 1.13250 0.85916 0.97613 0.85165 1.04681 1.20129 1.14022 0.24732 0.36881 0.37004 1.15913 0.83107 0.80512 0.76556 1.01586 1.00590 1.07372 0.14522 0.18997 0.25644 1.17431 0.81412 0.73493 0.65793 0.90059 0.90154 0.84193 0.13409 0.14166 0.13298 1.17434 0.81415 0.74877 0.57760 0.84722 0.87861 0.89677 0.06125 0.10534 0.12757 1.17427 0.81391 0.76017 0.29754 0.86236 0.86455 0.89154 -0.23053 0.08020 -0.02331 1.17454 0.81416 0.79093 0.20918 0.83962 0.81699 0.82556 0.06418 0.08653 0.10499 1.17436 0.81377 0.74516 0.69439 0.96870 0.82521 0.81075 0.09546 0.16073 0.07869 1.17437 0.81396 0.75766 0.51223 0.95174 0.81704 0.86270 0.15974 0.15822 0.12606 1.17434 0.81422 0.74972 0.55823 0.84266 0.86187 0.91460 0.06215 0.10924 0.11816 1.17423 0.81404 0.72126 0.84922 0.93047 0.81279 0.94291 0.18559 0.11014 0.21349 1.17435 0.81403 0.75427 0.50913 0.93535 0.82752 0.87075 0.10684 0.13224 0.08956 1.17437 0.81411 0.75578 0.51770 0.91906 0.82950 0.88018 -0.05693 0.21123 0.18518 1.17439 0.81413 0.75735 0.52571 0.94523 0.81816 0.86050 0.08051 0.15712 0.09311 1.17419 0.81433 0.72816 0.67026 0.90511 0.91161 0.91841 0.18075 0.17422 0.20759 0.50898 0.22244 0.51592 0.25829 0.52059 0.27652 0.52313 0.28647 0.51611 0.21217 0.52369 0.30080 0.52301 0.28967 0.51034 0.19851 0.51024 0.20160 0.51495 0.22520 0.51913 0.23855 0.51852 0.23807 0.51329 0.28632 0.51135 0.24969 0.51216 0.25962 -3.0960 6.2371 -1.1667 7.0603 -105.7646 -121.5089 -110.0359 9.1120 2.0459 -1.9198 6.6718 -9.0724 2.4006 9.1120 2.0459 -1.9198 -18.5648 120.9833 -1.1431 -4.5510 65.7598 -16.8512 7.6266 43.4152 -0.3379 10.6550 -3610.4660 -2234.1346 -1055.7187 -31.3497 139.4229 -1.2811 -105.2122 151.1685 -86.2660 -998.1674 -832.2058 -524.5220 -45.9880 59.8692 -23.8879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.0398999999998 AuxInfo=1/0/N:17,12,16,15,14,11,6,7,13,10,8,9,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s4s5;s1s8;s8;s3;s2s9;s10;s11;s14s15;s12;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.426418 0.000000 5.717181 6.107140 0.000000 4.528491 3.014298 3.975914 0.000000 3.095863 4.109304 2.925412 2.334252 0.000000 3.674668 5.304752 2.433871 2.800870 1.483794 0.000000 4.759181 6.386592 1.463490 4.007692 2.527851 1.532128 0.000000 2.804557 4.661144 3.464000 3.651160 1.439311 2.512718 3.034996 0.000000 3.703424 2.821622 3.682239 1.258135 1.404451 2.484831 3.644200 2.496620 0.000000 1.821889 5.259177 4.748031 4.543256 2.499085 3.383415 4.034519 1.418409 3.413621 0.000000 4.116127 5.202430 3.293773 4.495702 2.475077 3.376523 3.307677 1.419160 3.366196 2.432921 0.000000 6.972754 7.434097 1.472542 5.402154 4.341852 3.769716 2.441000 4.647106 5.132387 5.868823 4.161811 0.000000 3.953255 1.859035 4.759374 2.474160 2.465278 3.851237 4.862969 2.807986 1.540188 3.476588 3.433499 6.113298 0.000000 2.787482 6.214203 5.655406 5.874135 3.794049 4.643402 5.009943 2.471240 4.687588 1.408453 2.830682 6.570642 4.476440 0.000000 4.631311 6.160526 4.491091 5.833827 3.772523 4.635259 4.438131 2.461261 4.647894 2.809484 1.411319 5.088712 4.435908 2.451871 0.000000 4.105406 6.610809 5.543004 6.415704 4.284043 5.153120 5.173711 2.844854 5.187155 2.432449 2.446826 6.229808 4.876753 1.413776 1.414509 0.000000 8.006728 7.482427 2.421130 5.816690 5.138734 4.845194 3.756050 5.466720 5.623351 6.801314 4.775761 1.527972 6.410338 7.464663 5.662313 6.964482 0.000000 4.368375 5.122878 2.690222 2.248495 2.074163 1.102967 2.175479 3.390321 2.464448 4.304253 4.220787 4.027762 3.991993 5.626695 5.560467 6.150418 4.926128 0.000000 3.151092 5.897298 3.389558 3.457858 2.130643 1.108690 2.160597 2.869721 3.151139 3.280502 3.940831 4.585041 4.427255 4.523218 5.023867 5.262625 5.801991 1.794680 0.000000 5.412865 7.252285 2.128794 4.619704 3.458311 2.152483 1.113146 4.066812 4.484697 4.926103 4.397657 2.672761 5.822287 5.897973 5.459563 6.125563 4.080303 2.485785 2.459339 0.000000 4.573141 6.845907 2.121797 4.773263 2.849475 2.201447 1.113203 2.803651 4.161124 3.610037 2.889476 2.744691 5.156659 4.339796 3.753033 4.395562 4.118915 3.112149 2.520740 1.799082 0.000000 4.958510 5.185727 2.599279 4.329357 2.654532 3.386437 3.077980 2.154210 3.369829 3.413537 1.095766 3.377367 3.587190 3.925722 2.196896 3.452336 3.773645 4.050667 4.190964 4.156715 2.889640 0.000000 6.929991 7.920052 2.126417 6.058321 4.610337 4.135575 2.695892 4.581318 5.588937 5.669965 3.914954 1.113769 6.439055 6.158203 4.576527 5.677559 2.192334 4.641805 4.812293 3.002933 2.525468 3.273290 0.000000 7.442764 8.147902 2.120976 5.824210 4.929696 4.050950 2.694442 5.386672 5.728586 6.531439 5.088799 1.112728 6.874321 7.300453 6.032435 7.076797 2.187728 4.171022 4.733597 2.444637 3.127840 4.391537 1.799618 0.000000 3.240549 2.414352 5.420523 3.176485 2.770334 4.175097 5.275118 2.777156 2.189116 2.966646 3.603826 6.780387 1.101193 3.876416 4.379545 4.492469 7.229297 4.475782 4.504481 6.227658 5.411349 4.059224 6.982129 7.527549 0.000000 4.526853 2.414328 4.563195 3.194795 2.772928 4.186562 4.889141 2.761085 2.195557 3.603063 2.903072 5.772682 1.100210 4.370263 3.800515 4.445248 5.917087 4.448961 4.888689 5.932718 5.067926 2.940601 6.013524 6.657763 1.797800 0.000000 2.904791 6.875921 6.662847 6.648279 4.670169 5.448794 5.899145 3.456165 5.503447 2.172684 3.924446 7.578173 5.239288 1.093834 3.448600 2.187629 8.527471 6.417680 5.153187 6.705765 5.209558 5.019313 7.137650 8.254189 4.476643 5.241751 0.000000 5.726186 6.800567 4.846532 6.596518 4.648318 5.445050 5.027292 3.450113 5.454122 3.904354 2.174887 5.176889 5.187903 3.444144 1.094876 2.180714 5.546780 6.324223 5.927231 6.016764 4.329272 2.535775 4.562558 6.178593 5.244956 4.392442 4.355830 0.000000 4.959081 7.512646 6.503267 7.495157 5.379043 6.218660 6.154181 3.939836 6.258408 3.423226 3.441777 7.058293 5.847534 2.171629 2.183808 1.095002 7.750021 7.231129 6.285191 7.067956 5.299281 4.365974 6.399146 7.910695 5.409369 5.360428 2.513248 2.519166 0.000000 8.969044 8.556939 3.393123 6.910623 6.183254 5.817603 4.598320 6.425029 6.721676 7.714568 5.641056 2.176219 7.487948 8.278731 6.372260 7.677903 1.105173 5.921576 6.714064 4.776402 4.848729 4.667671 2.543663 2.528118 8.291029 6.949910 9.328441 6.121139 8.376199 0.000000 8.245554 7.209024 2.661875 5.458993 5.239187 4.904502 4.039213 5.822740 5.494025 7.203613 5.315401 2.173265 6.358616 8.017337 6.358600 7.643749 1.103260 4.737363 5.912089 4.278790 4.648547 4.294252 3.106719 2.536292 7.270368 5.968818 9.080248 6.340420 8.500291 1.793587 0.000000 7.815218 6.979715 2.686584 5.733898 4.969467 4.998446 4.059601 5.118177 5.377917 6.463266 4.237205 2.179650 5.917242 7.022990 5.027888 6.399085 1.104035 5.178027 5.998130 4.633467 4.286769 3.175032 2.539037 3.107924 6.736499 5.273381 8.108063 4.805979 7.142258 1.792625 1.787117 0.000000 0.3557169 0.2904536 0.2152506 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= 210 211 211 211 211 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8773 LenP2D= 27931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.16D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 209 209 209 210 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.16825416087 -1589.53841486407 0.629839296794 -1590.24332659918 -0.704911735107 -1590.39541334763 -0.152086748450 -1590.48154415426 -0.086130806634 -1590.50980856679 -0.028264412525 -1590.51354598855 -0.003737421760 -1590.51401443398 -0.000468445429 -1590.51407124956 -0.000056815587 -1590.51407275746 -0.000001507895 -1590.51423312970 -0.000160372238 -1590.51423324021 -0.000000110515 -1590.51423312971 0.000000110504 -1590.51423357089 -0.000000441187 -1590.51423361320 -0.000000042302 -1590.51423361469 -0.000000001492 -1590.51423361477 -0.000000000077 -1590.51423361479 -0.000000000027 -1590.51423361 18 1.585744287835e+03 -6.719540317058e+03 2.058812141626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 2818572288 MDV= 2543775917 LenX= 2543775917 LenY= 2543728820 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21804060e+00 2.45387676e+00 -4.59027330e-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 17 17 8 8 7 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 -0.000252048 -0.024697894 0.032141038 0.012929504 -0.030285565 -0.010771689 -0.002630508 -0.023626049 -0.002298297 0.023227594 -0.006963671 0.020715146 0.029105577 -0.035283229 0.007733853 -0.005271473 -0.008725709 -0.011563129 -0.006931842 0.000421121 0.010452974 0.007986324 0.003066064 -0.000958975 -0.010679846 0.026310482 0.005840672 -0.011528168 0.016421990 -0.018184750 -0.002351624 0.009586331 -0.011634571 0.014871148 0.002927766 -0.009777249 -0.017085611 0.021994857 0.002606370 -0.013516205 -0.000246588 0.001640938 0.001670764 0.008013460 -0.010534221 -0.007604780 0.003845015 -0.004191511 0.000566955 -0.006342781 -0.000859396 0.003593601 -0.004434972 0.001095682 -0.004426777 0.003739204 0.002600242 0.002786100 0.008305060 0.010168365 -0.007475983 0.010120242 -0.004860080 0.006660420 -0.001864605 0.001166557 -0.004413218 0.011234396 -0.006262110 0.005317410 0.009014560 0.007399933 -0.007366582 0.001485862 -0.000296938 -0.003571212 0.003996869 -0.004363379 -0.003462459 -0.002764566 0.003832711 0.000360654 0.003823481 -0.005063731 -0.005677379 0.001717956 -0.001759624 0.005038915 0.004433102 -0.003067226 0.002960298 -0.002953921 0.003861799 -0.002829550 -0.002268267 -0.004809404 0.035283229 0.011009618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1590.53845271983 -1590.53847955988 -0.000026840046 -1590.53847952357 0.000000036304 -1590.53847967925 -0.000000155681 -1590.53847971941 -0.000000040152 -1590.53847973253 -0.000000013126 -1590.53847973284 -0.000000000311 -1590.53847973291 -0.000000000064 -1590.53847973297 -0.000000000060 -1590.53847973 9 1.584645955075e+03 -6.672408160367e+03 2.035763413630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905420. IVT= 161606 IEndB= 161606 NGot= 2818572288 MDV= 2543775917 LenX= 2543775917 LenY= 2543728820 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 19 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|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 0.74384 1.22401 0.97485 1.00990 1.09081 0.92640 1.80182 1.79800 1.78747 0.22723 0.22789 0.22860 0.91326 0.86032 0.72760 0.92445 0.88022 0.67648 0.74384 1.22403 0.97421 1.01169 1.08707 0.92350 1.80267 1.78193 1.80265 0.22763 0.22930 0.22765 0.91915 0.65495 0.91861 0.96311 0.55940 0.96930 1.13240 0.85937 0.94378 0.92610 1.15524 1.11692 1.13402 0.31960 0.36684 0.32397 1.13254 0.85916 0.97652 0.85826 1.04851 1.21379 1.11120 0.30307 0.37567 0.35861 1.15915 0.83107 0.81015 0.75134 1.05566 0.96455 1.07037 0.24170 0.09518 0.24834 1.17429 0.81415 0.73223 0.65514 0.89944 0.90151 0.84381 0.16228 0.09834 0.12609 1.17441 0.81418 0.74545 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0.20345 0.51050 0.22924 0.51419 0.24608 0.51402 0.24602 0.50808 0.28698 0.50795 0.25338 0.50928 0.27151 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 Cl Cl O O N 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 -0.023153 -0.020677 -0.278246 -0.237326 -0.227507 -0.407275 -0.245555 0.454555 0.274000 -0.292372 -0.293347 -0.205655 -0.709464 -0.228008 -0.235078 -0.220287 -0.676773 0.277032 0.227111 0.207009 0.202812 0.293214 0.184532 0.196458 0.291548 0.289687 0.260267 0.239726 0.239952 0.204946 0.238662 0.219212 0.00000 -6.73431894e-01 3.02794190e+00 -7.08596059e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7117 7.6963 -1.8011 8.0874 -105.8560 -129.2885 -110.0154 7.6370 2.2089 0.4335 9.1973 -14.2352 5.0379 7.6370 2.2089 0.4335 24.1878 195.8109 -26.9900 3.1157 80.6590 -20.4975 18.1878 56.1426 -19.3287 14.6026 -2958.4185 -3218.6728 -1145.8343 -220.7255 124.5158 -166.6686 56.6988 134.8979 47.9861 -975.3327 -720.9599 -690.1532 2.2431 30.2828 -76.4539 0 -1590.5384797 5.37E-9 9.706E-6 6.8379797,-10.5835307,3.745551,5.6779227,1.642277,0.3222818 C01 [X(C12H15Cl2N1O2)] -0.6734319 3.0279419 -0.7085961 @ 0.000001970 0.000005342 -0.000005871 0.000001013 0.000000201 -0.000006056 0.000002392 -0.000011666 0.000023260 -0.000005985 -0.000001082 -0.000001139 -0.000024794 0.000031408 0.000027109 0.000010936 0.000016272 -0.000004147 -0.000002565 -0.000009949 -0.000004342 -0.000017416 -0.000018952 0.000010509 0.000001626 -0.000015935 -0.000024922 0.000024297 -0.000010052 0.000006365 0.000000665 0.000014921 -0.000022070 -0.000003425 0.000017642 -0.000015906 0.000014676 0.000005031 -0.000009104 -0.000002759 0.000000030 0.000002032 0.000009546 -0.000004468 0.000008755 -0.000011279 -0.000000207 0.000012179 -0.000006994 0.000008607 0.000009800 0.000003437 -0.000005540 -0.000008298 0.000004409 -0.000004570 -0.000000737 0.000000575 -0.000005523 0.000003496 0.000006983 0.000001483 -0.000000692 0.000001980 -0.000000777 0.000003234 0.000000366 -0.000004206 0.000000901 0.000001072 -0.000006309 -0.000005479 0.000000100 0.000000965 0.000009051 -0.000008075 -0.000006877 0.000000433 0.000000745 0.000002128 0.000001516 -0.000003741 0.000000716 0.000001464 0.000000403 -0.000000620 0.000003140 -0.000000558 0.000002191 -0.000004298 -0.000000140 0.000001295 -0.000007270 0.000000543 -0.000001501 -0.000002912 261.0398999999998 AuxInfo=1/0/N:17,12,16,15,14,11,6,7,13,10,8,9,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s4s5;s1s8;s8;s3;s2s9;s10;s11;s14s15;s12;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000150544 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15Cl2NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.0398999999998 0 1 AuxInfo=1/0/N:17,12,16,15,14,11,6,7,13,10,8,9,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s4s5;s1s8;s8;s3;s2s9;s10;s11;s14s15;s12;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13181.inp" -scrdir="/scratch/" chk=000150544-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 000150544 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 35 35 16 16 14 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 34.9688527 34.9688527 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 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 3 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000200 0.000052 0.096969 0.030116 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.080245e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1461.4603066511 216 492 216 72 72 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 32 32 32 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 0 261.0398999999998 AuxInfo=1/0/N:17,12,16,15,14,11,6,7,13,10,8,9,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s4s5;s1s8;s8;s3;s2s9;s10;s11;s14s15;s12;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.426418 0.000000 5.717181 6.107141 0.000000 4.528491 3.014298 3.975914 0.000000 3.095864 4.109304 2.925411 2.334251 0.000000 3.674668 5.304752 2.433871 2.800869 1.483794 0.000000 4.759181 6.386592 1.463490 4.007692 2.527852 1.532129 0.000000 2.804557 4.661144 3.464000 3.651161 1.439312 2.512718 3.034997 0.000000 3.703424 2.821622 3.682239 1.258135 1.404450 2.484831 3.644200 2.496620 0.000000 1.821889 5.259178 4.748032 4.543256 2.499086 3.383415 4.034520 1.418409 3.413621 0.000000 4.116127 5.202430 3.293773 4.495702 2.475077 3.376524 3.307677 1.419160 3.366195 2.432921 0.000000 6.972754 7.434098 1.472542 5.402154 4.341852 3.769717 2.441000 4.647106 5.132387 5.868823 4.161811 0.000000 3.953254 1.859036 4.759374 2.474161 2.465277 3.851236 4.862969 2.807986 1.540188 3.476587 3.433499 6.113298 0.000000 2.787482 6.214203 5.655406 5.874135 3.794050 4.643403 5.009943 2.471240 4.687588 1.408453 2.830682 6.570642 4.476439 0.000000 4.631310 6.160527 4.491092 5.833827 3.772523 4.635259 4.438131 2.461261 4.647893 2.809483 1.411319 5.088712 4.435907 2.451871 0.000000 4.105405 6.610809 5.543004 6.415703 4.284042 5.153119 5.173710 2.844854 5.187154 2.432448 2.446825 6.229808 4.876753 1.413776 1.414508 0.000000 8.006728 7.482428 2.421130 5.816689 5.138734 4.845194 3.756050 5.466720 5.623351 6.801314 4.775761 1.527972 6.410338 7.464663 5.662314 6.964481 0.000000 4.368374 5.122879 2.690222 2.248495 2.074163 1.102966 2.175479 3.390322 2.464448 4.304253 4.220788 4.027763 3.991992 5.626695 5.560466 6.150417 4.926128 0.000000 3.151093 5.897299 3.389558 3.457858 2.130644 1.108690 2.160597 2.869722 3.151139 3.280502 3.940832 4.585041 4.427255 4.523218 5.023867 5.262625 5.801991 1.794680 0.000000 5.412866 7.252286 2.128794 4.619704 3.458312 2.152484 1.113146 4.066813 4.484697 4.926104 4.397658 2.672762 5.822287 5.897973 5.459563 6.125562 4.080304 2.485786 2.459339 0.000000 4.573140 6.845907 2.121797 4.773263 2.849475 2.201447 1.113203 2.803651 4.161123 3.610037 2.889476 2.744691 5.156658 4.339796 3.753033 4.395562 4.118915 3.112149 2.520740 1.799082 0.000000 4.958510 5.185728 2.599279 4.329358 2.654532 3.386437 3.077980 2.154211 3.369829 3.413538 1.095766 3.377367 3.587190 3.925723 2.196897 3.452336 3.773645 4.050667 4.190965 4.156715 2.889639 0.000000 6.929991 7.920053 2.126417 6.058321 4.610337 4.135576 2.695892 4.581318 5.588937 5.669965 3.914954 1.113768 6.439055 6.158203 4.576527 5.677558 2.192334 4.641805 4.812293 3.002933 2.525469 3.273289 0.000000 7.442764 8.147902 2.120976 5.824210 4.929696 4.050950 2.694442 5.386673 5.728586 6.531440 5.088799 1.112729 6.874321 7.300454 6.032436 7.076796 2.187728 4.171023 4.733598 2.444637 3.127840 4.391537 1.799618 0.000000 3.240549 2.414353 5.420523 3.176486 2.770333 4.175097 5.275119 2.777155 2.189117 2.966647 3.603825 6.780387 1.101193 3.876416 4.379544 4.492468 7.229297 4.475783 4.504481 6.227658 5.411349 4.059224 6.982129 7.527550 0.000000 4.526853 2.414328 4.563195 3.194795 2.772928 4.186561 4.889141 2.761085 2.195557 3.603064 2.903072 5.772682 1.100209 4.370263 3.800515 4.445248 5.917087 4.448961 4.888690 5.932719 5.067926 2.940602 6.013524 6.657764 1.797800 0.000000 2.904790 6.875921 6.662847 6.648279 4.670169 5.448794 5.899145 3.456165 5.503446 2.172683 3.924446 7.578173 5.239287 1.093833 3.448600 2.187630 8.527471 6.417679 5.153187 6.705765 5.209558 5.019313 7.137650 8.254189 4.476642 5.241751 0.000000 5.726185 6.800567 4.846532 6.596518 4.648318 5.445050 5.027292 3.450113 5.454122 3.904354 2.174887 5.176888 5.187903 3.444144 1.094876 2.180714 5.546779 6.324223 5.927231 6.016764 4.329272 2.535775 4.562557 6.178593 5.244955 4.392442 4.355830 0.000000 4.959081 7.512646 6.503267 7.495157 5.379043 6.218660 6.154181 3.939835 6.258408 3.423226 3.441777 7.058293 5.847533 2.171629 2.183808 1.095003 7.750021 7.231129 6.285191 7.067956 5.299281 4.365974 6.399146 7.910695 5.409368 5.360428 2.513248 2.519166 0.000000 8.969043 8.556940 3.393123 6.910622 6.183254 5.817603 4.598319 6.425029 6.721676 7.714568 5.641056 2.176219 7.487948 8.278731 6.372261 7.677902 1.105173 5.921576 6.714063 4.776402 4.848729 4.667670 2.543663 2.528118 8.291028 6.949911 9.328441 6.121138 8.376199 0.000000 8.245554 7.209024 2.661875 5.458993 5.239186 4.904501 4.039213 5.822740 5.494025 7.203613 5.315401 2.173264 6.358616 8.017337 6.358600 7.643749 1.103260 4.737363 5.912089 4.278790 4.648547 4.294252 3.106718 2.536292 7.270368 5.968818 9.080248 6.340420 8.500291 1.793587 0.000000 7.815218 6.979715 2.686585 5.733898 4.969466 4.998446 4.059601 5.118177 5.377917 6.463266 4.237205 2.179650 5.917243 7.022990 5.027888 6.399084 1.104036 5.178028 5.998130 4.633467 4.286769 3.175031 2.539037 3.107924 6.736499 5.273382 8.108063 4.805978 7.142258 1.792625 1.787118 0.000000 C12H15Cl2NO2 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 0 261.0398999999998 AuxInfo=1/0/N:17,12,16,15,14,11,6,7,13,10,8,9,2,1,5,4,3/CRV:3.3,4.3,5.3,6.3,10.3,11.3,12.3,16.1/rA:32ClClOO1NCCC3C3C3C3CCC3C3C3CHHHHHHHHHHHHHHH/rB:;;;;s5;s3s6;s5;s4s5;s1s8;s8;s3;s2s9;s10;s11;s14s15;s12;s6;s6;s7;s7;s11;s12;s12;s13;s13;s14;s15;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3557169 0.2904536 0.2152506 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= 9870 NPrTT= 48605 LenC2= 8773 LenP2D= 27931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.16D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 209 210 211 211 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1590.22229636606 -1589.46130815543 0.760988210634 -1590.16859952092 -0.707291365493 -1590.51969474964 -0.351095228719 -1590.52142217699 -0.001727427352 -1590.53742420597 -0.016002028980 -1590.53794016669 -0.000515960721 -1590.53845149607 -0.000511329378 -1590.53860359078 -0.000152094706 -1590.53866869807 -0.000065107295 -1590.53867578968 -0.000007091611 -1590.53846677064 0.000209019046 -1590.53846745490 -0.000000684262 -1590.53846721503 0.000000239868 -1590.53846789651 -0.000000681475 -1590.53846796670 -0.000000070194 -1590.53846797147 -0.000000004773 -1590.53846797173 -0.000000000257 -1590.53846797175 -0.000000000021 -1590.53846797174 0.000000000010 -1590.53846797 20 1.584646041938e+03 -6.672408221931e+03 2.035763405370e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753357. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.05D-14 1.01D-09 XBig12= 2.80D+02 5.75D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.05D-14 1.01D-09 XBig12= 8.49D+01 2.30D+00. 96 vectors produced by pass 2 Test12= 1.05D-14 1.01D-09 XBig12= 3.80D-01 1.25D-01. 96 vectors produced by pass 3 Test12= 1.05D-14 1.01D-09 XBig12= 2.41D-04 1.64D-03. 70 vectors produced by pass 4 Test12= 1.05D-14 1.01D-09 XBig12= 3.79D-08 2.40D-05. 6 vectors produced by pass 5 Test12= 1.05D-14 1.01D-09 XBig12= 3.07D-12 1.96D-07. 3 vectors produced by pass 6 Test12= 1.05D-14 1.01D-09 XBig12= 9.33D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 463 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.848 -3.655 173.961 14.774 17.471 145.511 243.933 -13.283 318.458 47.314 49.245 265.184 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2258.300S Sat Sep 2 22:49:11 2017 -100.72272 -100.68212 -18.76896 -18.73814 -14.04377 -10.00878 -9.98984 -9.97763 -9.95922 -9.95461 -9.95101 -9.94211 -9.94028 -9.93904 -9.93602 -9.93536 -9.89234 -9.20156 -9.16074 -7.02737 -7.01379 -7.01304 -6.98721 -6.97237 -6.97233 -0.95625 -0.93874 -0.87816 -0.81986 -0.78037 -0.76764 -0.71818 -0.70324 -0.68870 -0.67503 -0.63511 -0.59083 -0.57597 -0.56580 -0.55151 -0.52331 -0.47686 -0.46286 -0.45480 -0.44806 -0.44527 -0.42288 -0.42250 -0.41851 -0.40502 -0.39846 -0.38828 -0.36953 -0.36203 -0.36038 -0.35380 -0.34667 -0.34280 -0.33579 -0.33054 -0.31840 -0.31496 -0.30955 -0.28578 -0.27463 -0.26129 -0.24594 -0.24440 -0.24302 -0.22009 -0.21146 -0.20756 -0.07539 -0.06896 -0.03471 -0.02725 -0.01750 0.04864 0.05925 0.07766 0.08388 0.09349 0.09539 0.09878 0.11392 0.11895 0.12131 0.12710 0.13295 0.14407 0.14920 0.15604 0.15846 0.16472 0.16889 0.17564 0.18085 0.18623 0.18930 0.19616 0.20535 0.20780 0.22458 0.23415 0.24304 0.24487 0.26964 0.27311 0.27686 0.28174 0.28371 0.28475 0.29944 0.30671 0.31502 0.31914 0.32960 0.33889 0.34322 0.35754 0.36266 0.36760 0.36921 0.38485 0.38958 0.39509 0.40758 0.42455 0.43288 0.44551 0.44591 0.45237 0.46383 0.48028 0.49575 0.50874 0.51553 0.53096 0.56601 0.57197 0.57890 0.58839 0.60513 0.62457 0.64960 0.65763 0.66845 0.67186 0.70619 0.71696 0.72465 0.72848 0.75383 0.78365 0.79638 0.83541 0.84752 0.85513 0.86067 0.86539 0.88641 0.90249 0.90841 0.92618 0.93867 0.95647 0.98231 0.99876 1.01211 1.01529 1.01927 1.03175 1.05624 1.07485 1.08810 1.09466 1.12570 1.13416 1.14234 1.16087 1.17320 1.19655 1.23490 1.25630 1.27412 1.31247 1.36722 1.45564 1.52423 1.65645 1.76206 5.87147 5.89430 5.90586 5.90962 5.92181 5.93159 8.71281 8.82123 22.27057 22.42441 22.47665 22.50343 22.53420 22.55051 22.57952 22.60228 22.62663 22.63891 22.65165 22.75204 31.53999 41.52235 41.54948 217.59266 217.72736 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 Cl Cl O O N 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 -0.023159 -0.020684 -0.278236 -0.237235 -0.227346 -0.407410 -0.245605 0.454674 0.273707 -0.292443 -0.293239 -0.205649 -0.709494 -0.228025 -0.235114 -0.220286 -0.676799 0.277099 0.227118 0.207021 0.202830 0.293194 0.184549 0.196474 0.291562 0.289692 0.260272 0.239756 0.239946 0.204941 0.238664 0.219226 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 Cl Cl O O N C C C C C C C C C C C C -0.023159 -0.020684 -0.278236 -0.237235 -0.227346 0.096807 0.164246 0.454674 0.273707 -0.292443 -0.000045 0.175374 -0.128240 0.032247 0.004642 0.019659 -0.013969 0.00000 -1.31079177e+00 -2.81765113e+00 -6.83919287e-01 1.54848124e+02 -3.65480574e+00 1.73961427e+02 1.47743444e+01 1.74712769e+01 1.45511308e+02 -12.1018 -4.8595 0.0020 0.0021 0.0023 4.0902 14.6597 23.9007 27.6099 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6236 23.7341 27.5273 40.4620 59.8346 68.7053 78.7987 105.5871 110.0662 140.8661 171.3009 193.5114 222.3077 235.0471 269.1220 279.5509 305.1827 351.9233 386.2785 414.1810 429.8851 462.7277 476.7139 505.9580 556.0804 585.8666 631.6262 664.8535 727.9267 731.1498 747.0465 770.7393 785.1084 815.9095 875.5222 910.8464 916.1182 923.0609 938.7406 960.5298 993.1871 1020.3317 1023.4213 1035.4199 1064.4238 1092.3309 1098.7120 1121.0065 1121.6966 1140.0903 1161.5902 1171.3491 1201.8213 1229.9285 1246.9597 1253.0348 1271.6522 1282.9563 1333.7253 1346.1001 1358.1110 1371.3775 1390.7481 1404.8193 1419.8625 1423.6055 1454.2854 1459.3935 1469.2226 1472.6838 1480.8672 1495.2234 1568.9261 1593.7783 1628.5897 2914.9262 2924.7263 2965.9060 2968.4096 2987.1270 2994.9045 3047.1919 3081.2881 3091.8718 3102.1092 3124.3233 3137.9790 3149.0023 3162.6600 3176.3821 4.9979 4.4367 9.4686 3.8795 1.8308 4.3839 5.7596 4.9781 5.3367 4.7424 3.9139 3.7999 4.6142 1.2012 6.8503 3.5638 3.4433 7.6164 4.2701 3.5549 5.8660 3.5706 5.4849 3.0041 3.3692 3.4453 5.9201 6.6663 5.1989 4.5692 5.3627 1.3072 2.3300 1.0889 1.3627 2.3108 1.9337 3.4240 2.7805 1.3827 1.3494 5.0200 3.1964 2.2271 3.4579 3.2575 2.1880 1.6195 2.1045 1.4941 1.0853 1.0596 1.3080 1.6616 1.5022 1.1563 1.3793 1.8911 1.4904 1.6622 7.9525 1.5855 1.2504 1.4228 1.0933 2.1974 1.2978 1.0416 1.8364 1.1083 1.0623 1.0839 6.4089 7.1015 9.3547 1.0557 1.0554 1.1043 1.1050 1.0678 1.0360 1.0568 1.0959 1.0994 1.1006 1.1074 1.0866 1.0909 1.0954 1.0998 0.0005 0.0015 0.0042 0.0037 0.0039 0.0122 0.0211 0.0327 0.0381 0.0554 0.0677 0.0838 0.1344 0.0391 0.2923 0.1641 0.1890 0.5558 0.3754 0.3593 0.6387 0.4504 0.7344 0.4531 0.6138 0.6968 1.3916 1.7361 1.6231 1.4391 1.7633 0.4575 0.8462 0.4271 0.6155 1.1296 0.9562 1.7189 1.4437 0.7516 0.7843 3.0792 1.9725 1.4067 2.3083 2.2901 1.5562 1.1990 1.5601 1.1442 0.8628 0.8565 1.1131 1.4809 1.3762 1.0697 1.3142 1.8340 1.5620 1.7746 8.6422 1.7568 1.4249 1.6544 1.2986 2.6239 1.6171 1.3071 2.3356 1.4162 1.3726 1.4278 9.2948 10.6282 14.6185 5.2848 5.3190 5.7233 5.7368 5.6137 5.4748 5.7813 6.1303 6.1920 6.2403 6.3688 6.3038 6.3735 6.4554 6.5378 0.4291 0.3114 0.6783 1.2347 2.4185 0.3241 4.6881 8.1273 4.4434 1.2679 2.5127 0.8114 1.9321 1.4329 2.4719 0.9188 1.1041 4.4841 4.0750 4.5442 6.0262 15.0090 3.8876 1.3035 11.8169 9.6306 14.1493 19.6210 44.9631 6.1102 15.3021 67.2684 3.9060 3.7544 0.8065 17.6169 11.6649 2.9988 0.3323 3.2316 1.2811 36.1609 8.9202 16.4061 120.9927 29.0687 21.5683 7.8570 43.0026 14.6158 0.7081 0.3289 82.3678 92.8852 7.3111 0.7845 3.0290 29.9290 56.7593 48.8752 0.2777 11.3587 19.0255 11.7762 15.2580 21.5714 4.8650 10.8057 100.5081 18.6513 2.0837 5.4042 5.2841 28.0621 211.3284 22.3351 105.5270 112.4471 1.6168 52.8919 20.0113 15.2753 5.8910 43.0594 30.5973 2.3928 2.9525 3.0406 7.2905 12.2162 17 17 8 8 7 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 -0.10 -0.06 0.06 0.16 -0.01 0.05 0.01 -0.05 0.05 -0.06 0.08 -0.12 0.02 0.05 -0.03 0.06 0.05 0.00 0.07 -0.01 0.05 0.00 0.05 -0.03 -0.05 0.06 -0.10 -0.05 0.00 0.02 0.04 0.09 -0.07 0.04 -0.13 0.07 -0.14 0.08 -0.17 -0.07 -0.01 0.02 0.03 0.09 -0.07 -0.02 0.04 -0.02 -0.03 -0.17 0.07 0.03 0.05 -0.02 0.10 0.09 0.00 0.09 -0.02 0.07 0.10 -0.01 0.07 0.07 0.11 -0.09 0.09 -0.13 0.08 0.04 -0.16 0.08 -0.25 -0.12 -0.36 -0.27 0.34 -0.17 -0.11 -0.05 0.06 0.06 0.12 -0.10 -0.03 0.03 -0.02 -0.02 -0.23 0.08 -0.09 -0.17 0.07 -0.03 -0.14 0.07 0.00 0.04 -0.06 0.07 -0.01 -0.01 -0.05 -0.04 -0.01 0.15 0.02 0.08 -0.01 0.06 0.00 -0.04 0.10 -0.01 -0.01 0.03 0.01 -0.05 0.05 0.00 0.10 0.02 0.06 -0.04 0.04 -0.03 -0.08 0.05 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