Gaussian 09 GINC-KIMIK2030 CBGUSER 000184584 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 329.1402999999998 0 1 AuxInfo=1/0/N:20,21,18,15,12,17,11,19,13,14,8,9,10,16,2,1,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s2s17;s18;s19s20;s11;s12;s5;s15;s7;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11836.inp" -scrdir="/scratch/" chk=000184584.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184584 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 35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 7 7 7 8 8 8 9 11 11 12 12 13 14 14 15 17 17 18 18 19 20 20 21 13 19 6 9 16 10 16 24 10 14 16 26 9 10 11 12 13 22 15 23 15 17 18 25 19 27 20 28 21 21 29 30 1.7231 1.7296 1.7329 1.746 1.205 1.4142 1.4354 1.0201 1.3208 1.43 1.4254 1.0207 1.4141 1.4865 1.4007 1.3967 1.3922 1.0882 1.3919 1.0903 1.409 1.4124 1.4063 1.0919 1.3928 1.0872 1.3952 1.0967 1.3948 1.3995 1.092 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 10 16 3 14 14 16 9 9 10 3 3 8 5 5 6 8 8 13 9 9 15 1 1 11 7 7 17 12 12 13 4 4 5 14 14 19 14 14 20 2 2 17 18 18 21 19 19 20 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 16 24 24 10 16 26 26 10 11 11 8 12 12 6 8 8 13 22 22 15 23 23 11 15 15 17 18 18 13 25 25 5 7 7 19 27 27 20 28 28 17 21 21 21 29 29 20 30 30 94.4743 123.8571 115.5499 120.593 110.1666 124.3452 115.5304 120.1244 110.0919 119.9442 129.9639 109.3199 128.7585 121.9216 124.5905 119.4621 115.9473 117.456 121.7012 120.8428 118.2307 120.9727 120.7967 118.7745 118.3737 122.8519 116.5042 123.044 120.4519 119.5956 120.6396 119.7647 124.3366 124.3489 111.3145 117.9584 121.7667 120.2748 119.5464 120.6029 119.8507 118.3667 118.8277 122.8056 121.0994 119.3485 119.5521 118.1384 120.9247 120.9369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 16 16 24 24 10 10 24 24 3 3 16 16 26 26 14 14 26 26 10 10 11 11 9 9 11 11 9 9 10 10 3 3 8 8 8 8 22 22 9 9 23 23 1 1 11 11 7 7 18 18 7 7 17 17 14 14 27 27 14 14 28 28 2 2 17 17 18 18 29 29 3 3 3 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 9 9 10 10 10 10 16 16 16 16 10 10 14 14 14 14 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 8 12 6 8 6 8 4 7 4 7 5 8 17 18 17 18 4 5 4 5 3 12 3 12 5 6 5 6 13 22 13 22 15 23 15 23 1 15 1 15 13 25 13 25 12 25 12 25 19 27 19 27 20 28 20 28 2 21 2 21 21 29 21 29 20 30 20 30 19 30 19 30 -0.0004 -0.0022 179.9985 0.0114 -179.9936 -179.9865 0.0085 -0.0118 179.9893 179.986 -0.0129 179.998 0.0029 179.9761 -0.0284 -0.0154 179.9801 -0.0066 179.9923 179.9846 -0.0166 0.0039 -179.9967 -179.9941 0.0052 -180.0 -0.0046 -0.0022 179.9932 -0.0029 -179.9946 179.9995 0.0078 179.9969 -0.0102 -0.0023 179.9905 -179.9944 -0.0021 -0.0027 179.9896 -0.0027 179.9975 -179.9955 0.0046 179.9973 -0.0028 0.005 -179.9951 179.9995 0.0009 0.0039 -179.9947 -179.9998 -0.0007 -0.0044 179.9947 -179.9984 -0.0011 0.0002 179.9976 0.0021 -179.998 -179.997 0.0028 179.9961 -0.0037 -0.0012 179.999 0.0007 -179.9995 -179.9992 0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 12246 NPrTT= 61191 LenC2= 9409 LenP2D= 29232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.16D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01224 0.01295 0.01297 0.01327 0.01356 0.01360 0.01419 0.01477 0.01504 0.01645 0.01770 0.01844 0.01956 0.01984 0.02047 0.02051 0.02077 0.02088 0.02094 0.02111 0.02119 0.02134 0.02138 0.02149 0.02155 0.02165 0.02171 0.11367 0.15573 0.16000 0.16000 0.16000 0.16003 0.16014 0.16018 0.16052 0.16135 0.18898 0.22005 0.22443 0.22761 0.23253 0.23528 0.23830 0.24498 0.24924 0.25000 0.25000 0.25002 0.25022 0.25947 0.26427 0.30417 0.31609 0.32940 0.33809 0.33913 0.34587 0.34632 0.34799 0.35030 0.35075 0.35476 0.37689 0.39392 0.40252 0.40986 0.41612 0.41757 0.42400 0.43774 0.44009 0.44242 0.44438 0.44673 0.45425 0.45769 0.46353 0.46675 0.48089 0.51102 0.59357 0.59912 0.95340 RFO step: Lambda=-2.32801655D-06. 1 2 3 0.00220199 0.00000355 0.00000000 0.00000109 0.00000034 0.00000034 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 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 3.44306 3.45249 3.45269 3.41412 2.36891 2.65683 2.68564 1.92949 2.53998 2.68860 2.66256 1.93173 2.69436 2.78083 2.68193 2.66781 2.64774 2.06992 2.66297 2.06713 2.67830 2.68865 2.68559 2.06624 2.65182 2.07079 2.66541 2.06090 2.65856 2.67236 2.06944 2.06492 1.61554 2.21559 2.00307 2.06452 1.89029 2.21822 1.99960 2.06536 1.93900 2.08810 2.25608 1.91502 2.24887 2.11930 2.13802 2.08024 2.06493 2.06202 2.13774 2.08343 2.07363 2.11676 2.09280 2.07419 2.06958 2.13942 2.03587 2.15638 2.09094 2.08391 2.10458 2.09469 2.16509 2.18071 1.93739 2.07783 2.11204 2.09332 2.07951 2.08825 2.11543 2.06413 2.08007 2.13899 2.12885 2.07655 2.07779 2.05026 2.11106 2.12186 -0.00001 0.00002 -3.14158 -0.00005 3.14155 3.14158 -0.00001 0.00016 3.14092 -3.14147 -0.00071 -3.14159 0.00000 3.14146 -0.00016 0.00004 -3.14158 -0.00052 -3.14127 3.14090 0.00014 -0.00002 3.14158 3.14159 0.00000 -3.14158 0.00001 0.00000 3.14159 0.00000 -3.14159 -3.14158 0.00001 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14156 -0.00003 -0.00001 3.14159 -3.14156 0.00005 0.00001 -3.14157 -3.14159 0.00001 0.00000 -3.14159 0.00000 -3.14159 3.14158 -0.00001 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 -0.00010 -0.00007 0.00061 -0.00026 -0.00023 0.00001 0.00009 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-0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 3.44250 3.45205 3.45670 3.41219 2.36848 2.65712 2.68582 1.92944 2.54024 2.68867 2.66260 1.93170 2.69455 2.78078 2.68185 2.66824 2.64785 2.07006 2.66282 2.06718 2.67853 2.68856 2.68557 2.06631 2.65207 2.07090 2.66549 2.06088 2.65869 2.67241 2.06944 2.06502 1.61498 2.21543 2.00310 2.06466 1.88940 2.21849 1.99959 2.06510 1.93850 2.08838 2.25630 1.91641 2.24782 2.11895 2.13805 2.07965 2.06549 2.06206 2.13776 2.08336 2.07365 2.11671 2.09283 2.07427 2.06975 2.13916 2.03565 2.15652 2.09101 2.08416 2.10448 2.09454 2.16519 2.18109 1.93691 2.07790 2.11214 2.09315 2.07951 2.08831 2.11537 2.06423 2.08021 2.13875 2.12875 2.07664 2.07780 2.05045 2.11102 2.12172 -0.00001 -0.00001 -3.14159 -0.00023 3.14143 -3.14151 0.00015 -0.00157 -3.14010 3.13970 0.00117 -3.14150 0.00002 -3.14153 0.00009 -0.00010 3.14152 0.00124 3.13974 -3.14019 -0.00169 0.00002 -3.14159 -3.14159 0.00000 3.14150 -0.00002 -0.00008 3.14158 0.00000 -3.14159 3.14158 -0.00001 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14159 3.14159 0.00000 3.14158 -0.00001 0.00000 3.14159 -3.14156 0.00003 0.00001 3.14159 3.14157 0.00002 0.00000 -3.14154 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14158 3.14154 -0.00004 -3.14159 0.00000 0.00001 -3.14159 0.00000 -3.14159 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000607 0.000090 0.008072 0.002204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.532034e-06 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 7 7 7 8 8 8 9 11 11 12 12 13 14 14 15 17 17 18 18 19 20 20 21 13 19 6 9 16 10 16 24 10 14 16 26 9 10 11 12 13 22 15 23 15 17 18 25 19 27 20 28 21 21 29 30 1.822 1.827 1.8271 1.8067 1.2536 1.4059 1.4212 1.021 1.3441 1.4227 1.409 1.0222 1.4258 1.4716 1.4192 1.4117 1.4011 1.0954 1.4092 1.0939 1.4173 1.4228 1.4212 1.0934 1.4033 1.0958 1.4105 1.0906 1.4068 1.4142 1.0951 1.0927 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 6 10 10 16 3 14 14 16 9 9 10 3 3 8 5 5 6 8 8 13 9 9 15 1 1 11 7 7 17 12 12 13 4 4 5 14 14 19 14 14 20 2 2 17 18 18 21 19 19 20 3 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 16 24 24 10 16 26 26 10 11 11 8 12 12 6 8 8 13 22 22 15 23 23 11 15 15 17 18 18 13 25 25 5 7 7 19 27 27 20 28 28 17 21 21 21 29 29 20 30 30 92.5637 126.9442 114.7674 118.2884 108.3055 127.0948 114.5688 118.3363 111.0967 119.6394 129.2639 109.7225 128.8505 121.427 122.4994 119.189 118.3116 118.1449 122.4833 119.3718 118.81 121.2816 119.9084 118.8422 118.5782 122.5796 116.6467 123.5514 119.8018 119.3991 120.5837 120.0172 124.0503 124.9457 111.004 119.0507 121.0111 119.9382 119.1469 119.6476 121.2055 118.2657 119.1791 122.5552 121.9739 118.9775 119.0486 117.4715 120.9547 121.5739 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 6 6 16 16 24 24 10 10 24 24 3 3 16 16 26 26 14 14 26 26 10 10 11 11 9 9 11 11 9 9 10 10 3 3 8 8 8 8 22 22 9 9 23 23 1 1 11 11 7 7 18 18 7 7 17 17 14 14 27 27 14 14 28 28 2 2 17 17 18 18 29 3 3 3 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 9 9 10 10 10 10 16 16 16 16 10 10 14 14 14 14 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 8 12 6 8 6 8 4 7 4 7 5 8 17 18 17 18 4 5 4 5 3 12 3 12 5 6 5 6 13 22 13 22 15 23 15 23 1 15 1 15 13 25 13 25 12 25 12 25 19 27 19 27 20 28 20 28 2 21 2 21 21 29 21 29 20 30 20 30 19 30 19 -0.0006 0.0009 -179.9994 -0.0026 179.9973 -180.0007 -0.0007 0.009 -180.0386 180.007 -0.0405 -180.0 0.0001 -180.0076 -0.0092 0.0022 180.0006 -0.0297 180.0184 -180.0398 0.0082 -0.001 -180.0007 -180.0004 -0.0001 180.0007 0.0006 0.0 179.9999 0.0001 -180.0 180.0008 0.0007 180.0003 0.0002 0.0 -180.0001 -179.9999 0.0 0.0002 -179.9999 0.0001 180.0 180.0002 0.0001 179.9998 -0.0001 -0.0001 180.0 -180.002 -0.0019 -0.0005 179.9997 180.002 0.0028 0.0003 -179.9989 180.0002 0.0003 0.0 180.0002 0.0 -180.0 179.9992 -0.0008 -179.9999 0.0 0.0 -180.0002 -0.0001 -180.0 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 329.1402999999998 AuxInfo=1/0/N:20,21,18,15,12,17,11,19,13,14,8,9,10,16,2,1,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s2s17;s18;s19s20;s11;s12;s5;s15;s7;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.574927 0.000000 6.198316 11.116752 0.000000 7.939548 6.899858 4.509053 0.000000 5.640044 7.423015 3.897781 2.337396 0.000000 6.356508 9.409230 1.732871 2.797743 2.421794 0.000000 7.451144 5.100462 6.037521 2.328455 2.362049 4.359826 0.000000 3.975281 9.838033 2.584928 4.385580 2.505529 2.381682 4.852029 0.000000 4.471389 11.115504 1.745984 5.151885 3.697006 2.554087 6.053098 1.414104 0.000000 5.301733 8.805462 2.515031 2.908455 1.414176 1.320777 3.711623 1.486545 2.377768 0.000000 2.686413 9.868355 3.927924 5.309590 3.085819 3.728147 5.190785 1.400705 2.437019 2.616605 0.000000 3.991524 12.294639 2.837748 6.538502 4.937498 3.940485 7.296723 2.457509 1.396749 3.709164 2.851956 0.000000 1.723109 11.170200 4.476838 6.636380 4.464624 4.746697 6.577342 2.387134 2.748479 3.824127 1.392198 2.420723 0.000000 8.852586 3.993246 7.178875 2.917922 3.731412 5.453904 1.429988 6.236608 7.379436 5.007282 6.620637 8.662210 8.007310 0.000000 2.694807 12.315265 4.075304 7.179052 5.242367 4.855305 7.517528 2.802991 2.393228 4.270675 2.460037 1.391902 1.409014 8.935154 0.000000 7.046420 6.445673 4.672806 1.204966 1.435381 2.965524 1.425351 3.854186 4.891579 2.514359 4.520880 6.214065 5.899628 2.525143 6.636859 0.000000 9.341014 2.687139 8.431276 4.311213 4.759671 6.728746 2.417115 7.213428 8.456677 6.127688 7.374107 9.669605 8.724018 1.412415 9.784273 3.763330 0.000000 9.874300 4.507842 7.305382 2.797420 4.411438 5.586346 2.493144 6.852891 7.822996 5.469448 7.468153 9.177699 8.858116 1.406324 9.637622 3.000984 2.446640 0.000000 10.731440 1.729626 9.582780 5.247474 6.051043 7.856668 3.689061 8.535551 9.737298 7.379190 8.752324 10.984638 10.108829 2.404055 11.148719 4.924626 1.392823 2.778217 0.000000 11.196077 3.988047 8.637487 4.135467 5.797027 6.933196 3.752401 8.247511 9.211308 6.862912 8.837860 10.570131 10.229552 2.420660 11.029713 4.394402 2.810186 1.395232 2.396964 0.000000 11.605247 2.695132 9.707562 5.213594 6.517588 7.979033 4.240422 9.020319 10.104054 7.727171 9.430786 11.420871 10.815659 2.811722 11.741859 5.212814 2.447585 2.433615 1.394839 1.399513 0.000000 2.838589 9.023280 4.759952 5.211419 2.875888 4.210130 4.624352 2.178979 3.435276 2.935116 1.088157 3.939943 2.162328 6.037757 3.442934 4.240260 6.630633 7.035734 8.022326 8.361489 8.816547 0.000000 4.858100 13.263818 3.080583 7.248496 5.857889 4.516228 8.217895 3.446527 2.169563 4.545335 3.942214 1.090276 3.416769 9.548993 2.163342 7.056949 10.615229 9.965504 11.904407 11.347558 12.267440 5.030218 0.000000 4.992849 7.274495 4.563036 3.232300 1.020135 3.288077 2.513226 2.612214 3.983140 2.070022 2.687233 5.045366 4.067644 3.942184 5.072525 2.142766 4.711820 4.882964 6.078678 6.219313 6.748334 2.154896 6.057646 0.000000 2.827619 13.300967 4.990668 8.270467 6.319302 5.908216 8.571347 3.894460 3.393576 5.362017 3.436187 2.163032 2.169120 9.994203 1.091890 7.721500 10.805451 10.721365 12.178668 12.112150 12.804136 4.326204 2.506583 6.100839 0.000000 6.869315 5.054561 6.385336 3.221337 2.500981 4.809789 1.020704 4.798118 6.117855 3.914565 4.854738 7.249579 6.200439 2.084428 7.279399 2.129270 2.523618 3.370753 3.910921 4.505019 4.741494 4.116042 8.239511 2.220254 8.289330 0.000000 8.781487 2.823537 8.622973 4.856310 4.783021 6.981773 2.646884 7.100572 8.425525 6.195019 7.053760 9.546408 8.347440 2.189439 9.506642 4.072233 1.087166 3.441189 2.156080 3.897170 3.424804 6.199802 10.544779 4.502601 10.482576 2.307774 0.000000 9.745419 5.604486 6.521620 2.080918 4.125543 4.846153 2.756175 6.411766 7.232216 4.956759 7.207074 8.616849 8.574315 2.179626 9.214504 2.700128 3.443399 1.096682 3.874866 2.161619 3.423057 6.929991 9.326185 4.797342 10.306167 3.758273 4.355853 0.000000 12.015899 4.853062 8.955241 4.557194 6.488462 7.306501 4.640210 8.857905 9.708316 7.419147 9.568621 11.091772 10.952465 3.408338 11.659588 5.055204 3.902157 2.152330 3.389787 1.091972 2.158363 9.177805 11.799559 7.023075 12.749720 5.473322 4.989135 2.476294 0.000000 12.676404 2.848101 10.726303 6.219207 7.601465 9.004097 5.328332 10.102470 11.171334 8.796465 10.518371 12.495839 11.902662 3.899860 12.828956 6.283271 3.429920 3.421813 2.165566 2.169912 1.088152 9.896186 13.331239 7.835111 13.891964 5.807827 4.316025 4.322700 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 0.74381 1.22405 0.97438 1.00984 1.08748 0.92746 1.80263 1.78394 1.80243 0.22689 0.22821 0.22757 0.92688 0.69132 0.91709 0.92731 0.54001 0.96347 0.74381 1.22405 0.97429 1.01004 1.08606 0.92717 1.79583 1.79084 1.80237 0.22744 0.22778 0.22765 0.84031 0.77759 0.91550 0.79504 0.69091 0.96840 0.74111 1.22723 0.97910 1.00577 1.11109 0.82953 1.78782 1.79774 1.80932 0.21218 0.21016 0.20867 0.57143 0.70246 0.84537 0.21981 0.41967 0.85024 1.13244 0.85921 0.97580 0.83061 1.30085 1.07079 1.04741 0.39276 0.19080 0.36955 1.15911 0.83119 0.81747 0.74989 0.94853 0.97254 1.20258 0.16040 0.15728 0.50147 1.16002 0.82996 0.89835 0.91514 0.92727 1.01100 0.90882 0.19530 0.18354 0.33459 1.15911 0.83117 0.81656 0.76134 0.95647 0.96682 1.19672 0.17575 0.16295 0.50554 1.17428 0.81381 0.74915 0.44475 0.88796 0.92360 0.82310 -0.10157 -0.31066 0.21947 1.17428 0.81381 0.73864 0.71383 0.95457 0.87366 0.81833 0.04799 0.01794 0.28382 1.17433 0.81406 0.77100 0.23298 0.86294 0.87105 0.83770 0.00960 0.01212 0.18607 1.17430 0.81398 0.74724 0.51953 0.92208 0.92902 0.79455 0.09514 0.06680 0.23226 1.17433 0.81409 0.75185 0.52456 0.92919 0.93423 0.77138 0.05990 0.05383 0.21500 1.17436 0.81396 0.75187 0.61488 0.95270 0.80427 0.84412 0.02254 -0.05049 0.25166 1.17440 0.81407 0.76901 0.28670 0.80720 0.95970 0.80580 -0.10805 -0.23569 0.19698 1.17437 0.81408 0.75512 0.50674 0.93874 0.91353 0.77199 0.13174 -0.01416 0.22293 1.17442 0.81433 0.79091 0.11886 0.84631 0.87089 0.79785 0.11510 0.04629 0.13859 1.17426 0.81406 0.74270 0.53756 0.90674 0.92841 0.82363 0.08807 0.19184 0.25312 1.17430 0.81410 0.74989 0.54722 0.94107 0.92926 0.77704 0.03323 0.14258 0.23361 1.17439 0.81396 0.75690 0.58784 0.89910 0.86104 0.83543 -0.04290 -0.04766 0.24878 1.17440 0.81408 0.75689 0.52584 0.92741 0.94276 0.74633 -0.03409 0.10531 0.24074 1.17433 0.81411 0.75079 0.50896 0.95027 0.89754 0.79156 0.17831 -0.04522 0.23337 0.51654 0.24961 0.51437 0.22889 0.49755 0.19972 0.51158 0.22542 0.49934 0.20844 0.51572 0.23399 0.50206 0.18718 0.51639 0.24748 0.51421 0.22813 3.0929 2.9843 -0.0019 4.2980 -130.1790 -146.7659 -146.8879 1.8112 0.0071 0.0026 11.0986 -5.4883 -5.6103 1.8112 0.0071 0.0026 133.6955 -59.1586 -0.0081 -27.5462 -136.6318 0.0234 -7.8884 -22.5007 -0.0116 -0.0014 -14322.1034 -2750.0183 -158.0878 399.7868 0.6107 137.0568 0.3796 0.4063 0.3702 -3060.0163 -2724.5279 -495.4816 0.1036 0.1811 45.3135 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 329.1402999999998 AuxInfo=1/0/N:20,21,18,15,12,17,11,19,13,14,8,9,10,16,2,1,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s2s17;s18;s19s20;s11;s12;s5;s15;s7;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.206573 0.000000 6.395274 11.303378 0.000000 8.035025 7.092299 4.642944 0.000000 5.688637 7.459913 3.959227 2.363527 0.000000 6.514989 9.531443 1.827084 2.834753 2.411207 0.000000 7.353328 5.195560 6.108713 2.362208 2.332464 4.354109 0.000000 4.099648 9.779784 2.652461 4.427652 2.481955 2.418303 4.786085 0.000000 4.607136 11.121018 1.806673 5.238695 3.697654 2.626331 6.029503 1.425796 0.000000 5.395035 8.856538 2.586017 2.969319 1.405935 1.344100 3.691664 1.471553 2.389305 0.000000 2.783121 9.673987 4.012810 5.334708 3.058134 3.775122 5.076718 1.419217 2.459367 2.612122 0.000000 4.108531 12.235779 2.908087 6.633722 4.937440 4.030980 7.256758 2.474867 1.411743 3.726716 2.863899 0.000000 1.821991 10.928501 4.575258 6.682923 4.448164 4.821848 6.466198 2.419356 2.785246 3.835170 1.401123 2.440359 0.000000 8.707879 4.110570 7.303191 2.987045 3.710553 5.494066 1.422744 6.185527 7.387486 5.015243 6.496216 8.647915 7.882157 0.000000 2.792651 12.145795 4.168219 7.258411 5.238455 4.949325 7.442186 2.834320 2.428213 4.291238 2.471936 1.409181 1.417295 8.863956 0.000000 7.054830 6.550174 4.774872 1.253573 1.421182 2.982292 1.408964 3.837466 4.918768 2.529479 4.475095 6.237674 5.868228 2.535245 6.637592 0.000000 9.071594 2.781231 8.524501 4.386892 4.721424 6.750314 2.421608 7.111454 8.410652 6.104105 7.177379 9.584528 8.508905 1.422774 9.626202 3.769649 0.000000 9.837209 4.637413 7.532400 2.901383 4.446775 5.710855 2.505765 6.895792 7.940894 5.560605 7.438113 9.284779 8.839186 1.421151 9.684735 3.058589 2.460449 0.000000 10.456957 1.826978 9.735692 5.358566 6.040478 7.929443 3.709701 8.468878 9.738132 7.396292 8.576762 10.943743 9.911788 2.435667 11.020363 4.962172 1.403281 2.810507 0.000000 11.121503 4.101659 8.905046 4.262215 5.840068 7.091199 3.771274 8.299635 9.351002 6.971055 8.798997 10.694849 10.198292 2.441656 11.077806 4.464554 2.815245 1.410474 2.411343 0.000000 11.430829 2.797017 9.942540 5.349175 6.547495 8.115486 4.272691 9.028155 10.193797 7.806983 9.333261 11.481361 10.710167 2.851788 11.714875 5.281633 2.464366 2.470161 1.406847 1.414151 0.000000 2.889387 8.768719 4.859083 5.224976 2.861462 4.258622 4.490966 2.209913 3.469535 2.946695 1.095352 3.958631 2.160654 5.874265 3.451921 4.182947 6.388797 6.957248 7.791532 8.261879 8.657202 0.000000 4.965094 13.249960 3.148645 7.372862 5.873087 4.626074 8.205087 3.470522 2.189360 4.578116 3.957753 1.093876 3.433611 9.573009 2.172454 7.107519 10.567735 10.121031 11.909323 11.530132 12.383085 5.052361 0.000000 5.002639 7.217514 4.617926 3.248251 1.021044 3.283145 2.445765 2.576286 3.966054 2.054742 2.633580 5.018411 4.020440 3.863087 5.037268 2.106575 4.602627 4.861268 5.988919 6.193147 6.700645 2.113325 6.042852 0.000000 2.910113 13.095761 5.078941 8.351719 6.316447 6.005274 8.490836 3.927491 3.427160 5.384119 3.452163 2.179278 2.180540 9.913579 1.093409 7.721483 10.629478 10.763049 12.028882 12.151994 12.761238 4.336251 2.510936 6.066268 0.000000 6.683742 5.111671 6.396547 3.246240 2.441197 4.761817 1.022229 4.668235 6.021711 3.842457 4.668434 7.126454 6.008095 2.068470 7.118187 2.096994 2.509284 3.376844 3.908526 4.510073 4.753909 3.911910 8.138632 2.112300 8.120597 0.000000 8.412625 2.891571 8.645637 4.912217 4.710125 6.950716 2.646391 6.930723 8.299939 6.115708 6.782420 9.369781 8.044498 2.198091 9.254225 4.053893 1.095815 3.460501 2.169071 3.910900 3.448020 5.887212 10.399050 4.356232 10.207460 2.283844 0.000000 9.799895 5.727956 6.794890 2.185480 4.183002 5.008087 2.757235 6.508415 7.410129 5.088548 7.240549 8.794983 8.630648 2.177702 9.339135 2.766719 3.446711 1.090583 3.901080 2.184664 3.459658 6.914320 9.555663 4.804832 10.430372 3.757461 4.361992 0.000000 12.001753 4.965192 9.280362 4.691640 6.554697 7.508229 4.663207 8.958747 9.908810 7.567089 9.578852 11.286304 10.979469 3.430764 11.775079 5.140424 3.910343 2.164556 3.405555 1.095099 2.168628 9.120973 12.060432 7.021246 12.860948 5.484177 5.005994 2.506181 0.000000 12.487421 2.934359 10.984441 6.364355 7.637965 9.158838 5.365050 10.119183 11.276238 8.887959 10.421795 12.569957 11.795937 3.944473 12.807160 6.359848 3.451679 3.463565 2.180517 2.193631 1.092708 9.732741 13.465575 7.790087 13.852422 5.823422 4.343567 4.368571 2.518155 0.000000 0.4119122 0.0841659 0.0698861 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12246 NPrTT= 61191 LenC2= 9389 LenP2D= 29095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.75D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 228 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2094.84992576474 -2094.70430322524 0.145622539491 -2095.10843491898 -0.404131693738 -2095.09505006227 0.013384856707 -2095.24200784554 -0.146957783265 -2095.27639337906 -0.034385533516 -2095.28020399878 -0.003810619725 -2095.28084232519 -0.000638326414 -2095.28090254079 -0.000060215593 -2095.28090936060 -0.000006819817 -2095.28107244292 -0.000163082319 -2095.28107215352 0.000000289407 -2095.28107268602 -0.000000532506 -2095.28107293699 -0.000000250968 -2095.28107299855 -0.000000061558 -2095.28107300082 -0.000000002273 -2095.28107300127 -0.000000000453 -2095.28107300129 -0.000000000014 -2095.28107300129 -0.000000000001 -2095.28107300 19 2.089024521540e+03 -8.550714972335e+03 2.562180401983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21685927e+00 1.17412184e+00 -7.42162265e-04 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 17 17 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.010759779 0.045769196 -0.000021831 -0.027553286 0.035599943 0.000006373 0.018709853 -0.040502252 0.000021360 -0.007981945 -0.067087265 0.000028030 -0.000002357 -0.011274199 0.000009804 -0.028167539 -0.008939242 0.000005487 0.001690009 -0.008856823 0.000000148 -0.017366379 -0.006142439 -0.000000348 0.001774273 0.010315036 -0.000007585 0.005356178 0.029229538 -0.000022314 -0.002750242 -0.000652018 0.000008042 0.007204072 -0.006508048 0.000010619 -0.006197121 -0.022223274 0.000015900 0.017125146 0.008963026 -0.000004537 0.007501235 0.002258242 -0.000005366 0.010198392 0.075902857 -0.000033181 0.003304157 -0.005398523 -0.000000100 0.008962049 -0.016959514 -0.000006540 0.013298646 -0.015606487 -0.000006050 -0.005392701 -0.005665919 0.000000058 -0.007589177 -0.006151803 0.000002412 -0.001748450 0.005008825 -0.000005997 0.002556330 -0.001030120 -0.000003818 -0.001692597 -0.000057173 0.000000945 0.001041082 0.000842591 -0.000000593 0.001458666 -0.000033956 0.000001599 0.002265209 0.004892236 0.000002565 -0.002333563 0.005444183 0.000006127 -0.000675028 -0.001782554 -0.000001245 -0.003754693 0.000645936 0.000000035 0.075902857 0.015366020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2095.30055845622 -2095.30059948930 -0.000041033083 -2095.30056275988 0.000036729425 -2095.30060772040 -0.000044960520 -2095.30060972016 -0.000001999760 -2095.30060975562 -0.000000035463 -2095.30060976451 -0.000000008893 -2095.30060976547 -0.000000000959 -2095.30060976560 -0.000000000126 -2095.30060976560 -0.000000000005 -2095.30060977 10 2.087951468907e+03 -8.504034834029e+03 2.539370518900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.724413 -100.707504 -88.142562 -18.756372 -14.073234 -14.066000 -14.038695 -10.059108 -10.010052 -9.994566 -9.977947 -9.975893 -9.970421 -9.962038 -9.957794 -9.951607 -9.950113 -9.931015 -9.923284 -9.921709 -9.913117 -9.203395 -9.186532 -7.742520 -7.029281 -7.015312 -7.015054 -7.012297 -6.998540 -6.998249 -5.765869 -5.760591 -5.752216 -0.991477 -0.917220 -0.892087 -0.859628 -0.834674 -0.812842 -0.787888 -0.764125 -0.735143 -0.719817 -0.703067 -0.680249 -0.670892 -0.627084 -0.607900 -0.580665 -0.576856 -0.554417 -0.542049 -0.524337 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0.515295 0.525841 0.528223 0.541295 0.546252 0.580503 0.585849 0.589075 0.594225 0.601922 0.608818 0.615682 0.615981 0.623543 0.650138 0.663923 0.673378 0.678097 0.688459 0.690278 0.699994 0.713755 0.752894 0.763842 0.770871 0.775300 0.786288 0.798256 0.821192 0.835277 0.857810 0.887737 0.904950 0.915775 0.925254 0.936685 0.948153 0.954557 0.991919 0.995324 1.015414 1.031282 1.054983 1.070530 1.088572 1.105684 1.129650 1.151521 1.154376 1.175919 1.183108 1.243343 1.279538 1.301748 1.347220 1.383552 1.399234 1.437632 1.488779 1.696046 5.062075 5.104520 5.159343 5.854327 5.870341 5.887030 5.889672 5.902951 5.905272 7.400740 8.795209 8.807270 22.232326 22.289922 22.391099 22.473182 22.514075 22.525277 22.546416 22.582564 22.627106 22.646227 22.658052 22.664984 22.750632 22.757629 31.431471 31.476252 31.519770 41.532631 191.654472 217.697321 217.710326 137.016877 137.016890 121.096013 29.116816 22.044871 22.044972 22.047031 15.959597 15.955246 15.956365 15.957371 15.956584 15.952845 15.952500 15.953999 15.955158 15.955245 15.953763 15.955682 15.955030 15.954457 21.398150 21.398074 18.394167 20.478993 20.497744 20.497637 20.479069 20.497545 20.497510 17.455381 17.461053 17.474303 2.329549 2.030847 2.064059 1.928624 1.927597 1.990444 2.314791 2.249824 1.801364 2.039831 1.761191 2.024640 2.128549 1.916003 1.570300 1.494117 1.542181 1.817804 1.732456 1.627663 1.534054 1.489073 1.461796 1.373453 1.617505 1.339642 1.247588 1.879161 1.482705 1.419794 1.117435 1.714500 2.139948 2.256909 1.157504 1.493033 1.335872 1.483127 1.973561 1.593431 1.561731 1.708556 2.390056 1.867976 1.603030 2.393221 1.474595 2.031559 1.718924 1.598092 2.450751 1.779338 1.709040 1.666768 1.653045 2.355008 1.685952 1.530736 2.607609 1.865410 2.606887 1.569636 2.184997 2.468321 1.470448 1.890790 1.792623 2.044438 1.428618 1.921216 1.248934 1.481836 1.380593 1.265717 1.819658 1.441842 1.500008 1.424802 1.931027 1.289037 1.529155 1.547592 1.437783 1.220337 1.827520 1.251503 1.366403 1.998443 1.296696 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57.409744 57.408046 57.394242 57.409819 57.405455 57.405384 57.407494 57.404408 57.393847 57.398831 57.393686 57.397353 57.383842 57.382591 80.071413 80.070153 80.068554 105.846382 495.258933 561.924180 561.932777 2.087951468907D+03 PT1812S 2017-10-13T20:32:07.000+02:00 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 Cl Cl S O N N N C C C C C C C C C C C C C C H H H H H H H H H -0.004769 -0.025086 0.471312 -0.170225 -0.500469 -0.363996 -0.532433 0.376106 -0.436866 0.228151 -0.294898 -0.228365 -0.179856 0.529879 -0.215057 0.286451 -0.460399 -0.342300 -0.086878 -0.199671 -0.254017 0.233855 0.256733 0.302734 0.263008 0.292217 0.250295 0.310756 0.236128 0.257659 0.00000 -14.06600 -14.03870 -10.05911 -10.01005 -9.99457 -9.97795 -9.97589 -9.97042 -9.96204 -9.95779 -9.95161 -9.95011 -9.93102 -9.92328 -9.92171 -9.91312 -9.20339 -9.18653 -7.74252 -7.02928 -7.01531 -7.01505 -7.01230 -6.99854 -6.99825 -5.76587 -5.76059 -5.75222 -0.99148 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72441 -100.70750 -88.14256 -18.75637 -14.07323 -14.06600 -14.03870 -10.05911 -10.01005 -9.99457 -9.97795 -9.97589 -9.97042 -9.96204 -9.95779 -9.95161 -9.95011 -9.93102 -9.92328 -9.92171 -9.91312 -9.20339 -9.18653 -7.74252 -7.02928 -7.01531 -7.01505 -7.01230 -6.99854 -6.99825 -5.76587 -5.76059 -5.75222 -0.99148 -0.91722 -0.89209 -0.85963 -0.83467 -0.81284 -0.78789 -0.76412 -0.73514 -0.71982 -0.70307 -0.68025 -0.67089 -0.62708 -0.60790 -0.58067 -0.57686 -0.55442 -0.54205 -0.52434 -0.50751 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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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 0.74384 1.22401 0.97471 1.01018 1.08920 0.93011 1.80288 1.78195 1.80262 0.22721 0.22890 0.22783 0.92590 0.65890 0.91616 0.95657 0.56683 0.97965 0.74383 1.22402 0.97459 1.01038 1.08751 0.93047 1.79681 1.78821 1.80252 0.22776 0.22844 0.22791 0.84779 0.73816 0.91420 0.85052 0.69004 0.98384 0.74115 1.22717 0.97991 1.00548 1.11425 0.85422 1.78751 1.79545 1.80955 0.21241 0.21089 0.20901 0.56187 0.66716 0.84293 0.28143 0.43383 0.87692 1.13253 0.85914 0.97862 0.85407 1.30015 1.03169 1.04741 0.40911 0.20966 0.38355 1.15909 0.83119 0.81870 0.74196 0.95443 0.97682 1.20081 0.15197 0.15785 0.49476 1.16026 0.82974 0.91614 0.94109 0.85950 0.99777 0.90241 0.20622 0.18660 0.33115 1.15909 0.83118 0.81771 0.75259 0.96315 0.97003 1.19553 0.17077 0.15601 0.49760 1.17430 0.81384 0.74964 0.44305 0.88920 0.91380 0.82335 -0.11818 -0.30456 0.22228 1.17438 0.81384 0.73627 0.73512 0.94217 0.84997 0.80303 0.05219 0.02049 0.27850 1.17435 0.81404 0.77354 0.23492 0.85999 0.87447 0.83134 0.01064 0.00262 0.19256 1.17433 0.81401 0.74756 0.53434 0.92102 0.91763 0.79071 0.09823 0.04701 0.23759 1.17437 0.81411 0.75266 0.53803 0.92875 0.92056 0.76787 0.07880 0.04095 0.22163 1.17448 0.81397 0.74732 0.65627 0.94580 0.75728 0.83367 -0.01034 -0.03867 0.24920 1.17441 0.81411 0.76835 0.29371 0.80388 0.95548 0.80592 -0.10689 -0.22974 0.19881 1.17440 0.81410 0.75626 0.52073 0.93638 0.90773 0.76562 0.11879 0.00019 0.22599 1.17445 0.81437 0.79089 0.12382 0.83856 0.86430 0.79434 0.13368 0.03829 0.14666 1.17429 0.81408 0.74320 0.54962 0.90342 0.92170 0.81934 0.08524 0.17581 0.25652 1.17434 0.81411 0.75134 0.55406 0.92817 0.93080 0.77167 0.03764 0.15079 0.23375 1.17451 0.81397 0.75285 0.62694 0.89141 0.81280 0.82573 -0.05297 -0.04950 0.24681 1.17442 0.81411 0.75723 0.53276 0.92079 0.93516 0.74509 -0.02416 0.09233 0.24422 1.17436 0.81413 0.75182 0.52652 0.94831 0.88909 0.78534 0.17053 -0.03732 0.23611 0.51305 0.25800 0.51214 0.23224 0.49911 0.19966 0.50993 0.22531 0.49986 0.20587 0.51174 0.24343 0.50450 0.18386 0.51427 0.25103 0.51110 0.23010 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 Cl Cl S O N N N C C C C C C C C C C C C C C H H H H H H H H H -0.047431 -0.067020 0.388872 -0.205913 -0.487581 -0.330863 -0.513672 0.393278 -0.405959 0.231535 -0.282430 -0.237747 -0.128983 0.521948 -0.220186 0.280653 -0.443230 -0.346668 -0.042569 -0.191946 -0.258897 0.228951 0.255615 0.301227 0.264762 0.294271 0.244828 0.311648 0.234699 0.258808 0.00000 1.18846966e+00 1.10987104e+00 -5.88259742e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0208 2.8210 -0.0015 4.1332 -128.4031 -152.1443 -147.8264 3.6579 0.0071 -0.0012 14.3881 -9.3530 -5.0351 3.6579 0.0071 -0.0012 129.8947 -67.0919 -0.0155 -26.7098 -146.7712 0.0446 -9.8914 -24.1706 -0.0059 0.0055 -13876.6875 -3099.0267 -159.9619 555.2927 0.5657 214.3265 0.3315 0.3475 0.3568 -3131.4485 -2698.6506 -551.3682 0.0543 0.1635 72.1869 0 -2095.3006098 7.571E-9 1.787E-4 10.6972165,-6.9537224,-3.7434941,2.7195797,0.0052746,-0.0008683 C01 [X(C14H9Cl2N3O1S1)] 1.1884697 1.109871 -0.0005883 @ -0.000015259 -0.000095290 0.000000119 0.000040030 -0.000059513 -0.000000005 0.000793036 0.000027308 0.000000450 0.000127381 0.000211381 -0.000045231 0.000088791 0.000121044 -0.000023616 -0.000596566 0.000092556 -0.000000485 -0.000047128 0.000055346 -0.000023440 -0.000091542 0.000386932 -0.000001139 -0.000425384 -0.000559953 0.000001483 0.000064012 -0.000010320 -0.000006165 0.000066451 -0.000280985 -0.000000006 0.000260458 0.000186606 0.000000143 -0.000015170 0.000478758 -0.000000086 0.000038683 0.000096275 -0.000006959 -0.000035087 -0.000335224 0.000000077 -0.000147496 -0.000322212 0.000110904 0.000140615 -0.000281303 -0.000000359 0.000094012 -0.000052187 -0.000000543 -0.000241504 0.000395334 0.000001459 -0.000146586 -0.000004793 0.000000311 0.000141172 -0.000194958 0.000000023 -0.000076419 0.000073803 -0.000000400 0.000029631 -0.000005512 -0.000000059 -0.000021038 -0.000019172 -0.000003049 0.000039928 0.000025812 -0.000000092 0.000036233 -0.000026741 -0.000003440 0.000030237 0.000088809 -0.000000624 -0.000048448 0.000020858 0.000000795 -0.000014660 -0.000004792 0.000000050 -0.000068384 -0.000007866 -0.000000116 329.1402999999998 AuxInfo=1/0/N:20,21,18,15,12,17,11,19,13,14,8,9,10,16,2,1,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s2s17;s18;s19s20;s11;s12;s5;s15;s7;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000184584 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H9Cl2N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 329.1402999999998 0 1 AuxInfo=1/0/N:20,21,18,15,12,17,11,19,13,14,8,9,10,16,2,1,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s2s17;s18;s19s20;s11;s12;s5;s15;s7;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12339.inp" -scrdir="/scratch/" chk=000184584-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 000184584 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 35 35 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000843 0.000188 0.020171 0.006768 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.446062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1781.4122855992 252 576 252 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 30 30 30 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,18,15,12,17,11,19,13,14,8,9,10,16,2,1,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s2s17;s18;s19s20;s11;s12;s5;s15;s7;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.206573 0.000000 6.395274 11.303378 0.000000 8.035025 7.092300 4.642944 0.000000 5.688637 7.459912 3.959227 2.363528 0.000000 6.514988 9.531442 1.827084 2.834753 2.411207 0.000000 7.353328 5.195560 6.108712 2.362208 2.332464 4.354108 0.000000 4.099648 9.779784 2.652461 4.427652 2.481955 2.418302 4.786086 0.000000 4.607136 11.121018 1.806673 5.238694 3.697654 2.626330 6.029502 1.425795 0.000000 5.395036 8.856538 2.586017 2.969318 1.405935 1.344100 3.691663 1.471553 2.389305 0.000000 2.783121 9.673988 4.012809 5.334709 3.058134 3.775122 5.076718 1.419217 2.459366 2.612122 0.000000 4.108531 12.235779 2.908087 6.633722 4.937440 4.030980 7.256758 2.474867 1.411744 3.726716 2.863898 0.000000 1.821991 10.928501 4.575258 6.682923 4.448164 4.821848 6.466198 2.419356 2.785246 3.835171 1.401123 2.440358 0.000000 8.707879 4.110570 7.303191 2.987046 3.710553 5.494066 1.422744 6.185527 7.387485 5.015243 6.496217 8.647915 7.882157 0.000000 2.792650 12.145794 4.168218 7.258410 5.238454 4.949325 7.442185 2.834320 2.428213 4.291238 2.471935 1.409181 1.417294 8.863956 0.000000 7.054829 6.550174 4.774872 1.253573 1.421182 2.982292 1.408964 3.837466 4.918767 2.529479 4.475095 6.237674 5.868228 2.535245 6.637592 0.000000 9.071594 2.781231 8.524501 4.386892 4.721424 6.750314 2.421608 7.111455 8.410651 6.104105 7.177380 9.584528 8.508905 1.422774 9.626202 3.769649 0.000000 9.837208 4.637413 7.532399 2.901383 4.446775 5.710854 2.505765 6.895791 7.940893 5.560605 7.438113 9.284778 8.839186 1.421151 9.684734 3.058588 2.460449 0.000000 10.456957 1.826978 9.735691 5.358567 6.040478 7.929442 3.709701 8.468879 9.738131 7.396291 8.576762 10.943743 9.911788 2.435667 11.020362 4.962172 1.403281 2.810508 0.000000 11.121503 4.101659 8.905046 4.262215 5.840068 7.091198 3.771274 8.299634 9.351001 6.971055 8.798997 10.694849 10.198292 2.441656 11.077805 4.464553 2.815244 1.410474 2.411343 0.000000 11.430829 2.797017 9.942539 5.349175 6.547495 8.115486 4.272691 9.028155 10.193796 7.806982 9.333261 11.481360 10.710168 2.851788 11.714874 5.281633 2.464366 2.470161 1.406848 1.414150 0.000000 2.889387 8.768719 4.859083 5.224975 2.861462 4.258621 4.490966 2.209913 3.469535 2.946695 1.095353 3.958631 2.160655 5.874265 3.451920 4.182947 6.388797 6.957248 7.791532 8.261879 8.657202 0.000000 4.965094 13.249960 3.148645 7.372862 5.873087 4.626074 8.205087 3.470522 2.189361 4.578117 3.957753 1.093877 3.433611 9.573009 2.172454 7.107520 10.567735 10.121031 11.909323 11.530132 12.383085 5.052362 0.000000 5.002639 7.217514 4.617926 3.248250 1.021043 3.283145 2.445765 2.576286 3.966053 2.054742 2.633581 5.018411 4.020440 3.863087 5.037268 2.106575 4.602627 4.861268 5.988919 6.193147 6.700645 2.113325 6.042852 0.000000 2.910113 13.095761 5.078941 8.351719 6.316447 6.005274 8.490836 3.927491 3.427161 5.384119 3.452163 2.179278 2.180539 9.913579 1.093409 7.721483 10.629478 10.763049 12.028882 12.151993 12.761238 4.336251 2.510936 6.066269 0.000000 6.683742 5.111671 6.396547 3.246240 2.441197 4.761816 1.022230 4.668235 6.021711 3.842457 4.668434 7.126453 6.008095 2.068470 7.118186 2.096994 2.509284 3.376844 3.908526 4.510073 4.753910 3.911909 8.138632 2.112299 8.120596 0.000000 8.412624 2.891571 8.645636 4.912217 4.710125 6.950715 2.646391 6.930723 8.299939 6.115707 6.782420 9.369780 8.044498 2.198091 9.254225 4.053892 1.095816 3.460502 2.169071 3.910900 3.448021 5.887211 10.399050 4.356231 10.207460 2.283844 0.000000 9.799895 5.727956 6.794890 2.185480 4.183002 5.008088 2.757235 6.508415 7.410129 5.088548 7.240550 8.794983 8.630648 2.177701 9.339135 2.766719 3.446710 1.090582 3.901080 2.184664 3.459657 6.914320 9.555663 4.804832 10.430372 3.757462 4.361992 0.000000 12.001753 4.965191 9.280361 4.691640 6.554697 7.508228 4.663206 8.958747 9.908809 7.567088 9.578852 11.286303 10.979468 3.430764 11.775079 5.140424 3.910342 2.164556 3.405556 1.095099 2.168628 9.120972 12.060432 7.021245 12.860948 5.484177 5.005994 2.506180 0.000000 12.487421 2.934359 10.984442 6.364356 7.637966 9.158838 5.365050 10.119184 11.276237 8.887959 10.421795 12.569957 11.795938 3.944474 12.807160 6.359849 3.451680 3.463566 2.180517 2.193631 1.092709 9.732741 13.465575 7.790087 13.852423 5.823422 4.343567 4.368571 2.518155 0.000000 C14H9Cl2N3OS 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 0 329.1402999999998 AuxInfo=1/0/N:20,21,18,15,12,17,11,19,13,14,8,9,10,16,2,1,7,5,6,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.2,20.1/rA:30ClClSO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s3;;;s3s8;s5s6s8;s8;s9;s1s11;s7;s12s13;s4s5s7;s14;s14;s2s17;s18;s19s20;s11;s12;s5;s15;s7;s17;s18;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4119122 0.0841659 0.0698861 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= 12246 NPrTT= 61191 LenC2= 9389 LenP2D= 29095. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.75D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 227 227 227 227 228 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2094.88793041848 -2094.45918417113 0.428746247349 -2095.03094379935 -0.571759628228 -2095.16401058303 -0.133066783671 -2095.27568386440 -0.111673281376 -2095.29658617531 -0.020902310904 -2095.29939822059 -0.002812045281 -2095.30021106812 -0.000812847535 -2095.30029733482 -0.000086266697 -2095.30031433453 -0.000016999707 -2095.30062937399 -0.000315039462 -2095.30062820503 0.000001168962 -2095.30062973139 -0.000001526368 -2095.30062995037 -0.000000218979 -2095.30063011548 -0.000000165106 -2095.30063012382 -0.000000008337 -2095.30063012535 -0.000000001530 -2095.30063012540 -0.000000000055 -2095.30063012545 -0.000000000048 -2095.30063012545 0.000000000001 -2095.30063013 20 2.087951598825e+03 -8.504035572907e+03 2.539371058357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428947. IVT= 212554 IEndB= 212554 NGot= 939524096 MDV= 431192162 LenX= 431192162 LenY= 431128217 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= 31878 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516225734. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.54D-14 1.08D-09 XBig12= 6.99D+02 1.34D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.54D-14 1.08D-09 XBig12= 2.37D+02 2.99D+00. 90 vectors produced by pass 2 Test12= 1.54D-14 1.08D-09 XBig12= 2.12D+00 2.06D-01. 90 vectors produced by pass 3 Test12= 1.54D-14 1.08D-09 XBig12= 4.01D-03 8.48D-03. 87 vectors produced by pass 4 Test12= 1.54D-14 1.08D-09 XBig12= 1.64D-06 1.31D-04. 26 vectors produced by pass 5 Test12= 1.54D-14 1.08D-09 XBig12= 1.55D-10 1.25D-06. 2 vectors produced by pass 6 Test12= 1.54D-14 1.08D-09 XBig12= 2.52D-14 2.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 475 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.686 4.388 258.966 0.009 0.004 77.110 568.683 16.593 598.495 0.027 0.027 113.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2200.200S 2017-10-13T20:41:31.000+02:00 -100.72440 -100.70750 -88.14255 -18.75637 -14.07323 -14.06600 -14.03869 -10.05911 -10.01005 -9.99457 -9.97795 -9.97589 -9.97042 -9.96203 -9.95779 -9.95160 -9.95011 -9.93101 -9.92328 -9.92171 -9.91311 -9.20339 -9.18653 -7.74251 -7.02927 -7.01530 -7.01505 -7.01229 -6.99853 -6.99824 -5.76586 -5.76058 -5.75221 -0.99148 -0.91722 -0.89208 -0.85963 -0.83467 -0.81284 -0.78789 -0.76412 -0.73514 -0.71981 -0.70306 -0.68025 -0.67089 -0.62708 -0.60790 -0.58066 -0.57685 -0.55441 -0.54205 -0.52434 -0.50751 -0.48700 -0.46401 -0.45847 -0.45041 -0.42985 -0.42940 -0.42439 -0.42307 -0.40539 -0.39885 -0.39315 -0.37915 -0.37306 -0.36800 -0.36295 -0.35272 -0.34397 -0.33117 -0.32863 -0.32284 -0.30630 -0.29130 -0.28736 -0.27729 -0.27413 -0.26704 -0.26364 -0.24412 -0.23174 -0.22568 -0.21904 -0.20662 -0.10075 -0.07077 -0.06325 -0.06011 -0.05296 -0.03701 -0.02463 -0.02258 -0.00293 0.01044 0.01758 0.05187 0.07569 0.08805 0.09404 0.09944 0.11109 0.11838 0.12646 0.13150 0.14070 0.15189 0.15626 0.17035 0.18232 0.18952 0.19540 0.20830 0.21774 0.22165 0.22816 0.23685 0.24714 0.26254 0.26774 0.26900 0.27215 0.27824 0.29003 0.29171 0.30147 0.30837 0.31220 0.31774 0.32102 0.33195 0.33879 0.34041 0.34581 0.35250 0.35955 0.36070 0.36548 0.36822 0.37044 0.37054 0.38080 0.39142 0.39184 0.39891 0.40236 0.40958 0.41255 0.41903 0.42891 0.44159 0.44825 0.46179 0.47241 0.47698 0.48055 0.48538 0.49058 0.51530 0.52585 0.52823 0.54129 0.54627 0.58051 0.58586 0.58908 0.59423 0.60193 0.60882 0.61568 0.61598 0.62354 0.65015 0.66393 0.67339 0.67810 0.68847 0.69028 0.70000 0.71376 0.75290 0.76386 0.77090 0.77530 0.78630 0.79825 0.82120 0.83528 0.85781 0.88773 0.90494 0.91578 0.92526 0.93669 0.94816 0.95456 0.99192 0.99533 1.01542 1.03128 1.05498 1.07053 1.08856 1.10569 1.12966 1.15152 1.15438 1.17592 1.18311 1.24335 1.27954 1.30175 1.34721 1.38355 1.39922 1.43763 1.48878 1.69605 5.06208 5.10453 5.15936 5.85433 5.87034 5.88705 5.88967 5.90295 5.90527 7.40074 8.79522 8.80728 22.23233 22.28992 22.39110 22.47318 22.51408 22.52528 22.54642 22.58257 22.62711 22.64623 22.65805 22.66499 22.75063 22.75763 31.43147 31.47625 31.51977 41.53263 191.65448 217.69733 217.71033 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 Cl Cl S O N N N C C C C C C C C C C C C C C H H H H H H H H H -0.047397 -0.067006 0.388848 -0.205882 -0.487597 -0.330941 -0.513674 0.393265 -0.405935 0.231685 -0.282439 -0.237743 -0.129077 0.521944 -0.220140 0.280580 -0.443272 -0.346606 -0.042597 -0.191937 -0.258912 0.228962 0.255617 0.301231 0.264755 0.294274 0.244836 0.311653 0.234696 0.258809 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 Cl Cl S O N N N C C C C C C C C C C C C C C -0.047397 -0.067006 0.388848 -0.205882 -0.186366 -0.330941 -0.219401 0.393265 -0.405935 0.231685 -0.053478 0.017874 -0.129077 0.521944 0.044615 0.280580 -0.198437 -0.034953 -0.042597 0.042758 -0.000103 0.00000 -1.14534459e+00 1.15455057e+00 2.44319566e-04 3.50685556e+02 4.38757997e+00 2.58965853e+02 8.59327745e-03 3.69481608e-03 7.71104949e+01 -19.9226 -7.0683 -3.2624 -1.5768 -0.0019 -0.0014 0.0006 24.0869 36.9560 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.7909 24.0371 36.9553 47.4965 62.0556 91.1147 109.2780 153.5925 157.7718 180.9381 218.2876 222.8711 243.1694 253.2594 297.1455 299.4940 313.0892 362.1008 407.8249 408.7192 418.8290 425.9777 438.8641 507.9151 508.1434 522.1574 558.2714 560.3338 600.8371 601.5210 642.7653 657.1534 682.7104 694.3855 701.7140 727.1252 734.6040 779.4942 788.8069 811.4716 834.9489 847.5900 854.7364 911.2732 915.9920 954.7899 976.9547 978.9489 990.8919 1033.5757 1072.1309 1072.6793 1097.4547 1117.5271 1147.2851 1166.5122 1179.7461 1251.1358 1253.9185 1285.0955 1306.7928 1367.1799 1388.9098 1403.9946 1412.3147 1419.9430 1469.9747 1487.4544 1505.1272 1516.7439 1568.3857 1587.9629 1589.5932 1614.5081 1672.9697 3138.5117 3139.3869 3148.3853 3157.6652 3179.6996 3182.8199 3203.6802 3521.5244 3547.0287 6.3687 6.8737 13.5681 8.7798 4.6953 8.8667 10.3404 14.5858 4.0214 5.3499 9.0087 2.8725 6.5657 10.6189 10.2017 7.1734 19.8488 6.2971 8.9342 1.8665 2.6873 6.9763 2.9671 4.4422 8.6182 11.2091 8.5706 2.8537 1.4816 9.8681 5.2410 7.5225 2.3025 7.1325 10.9379 9.0786 4.8050 7.8850 1.3070 1.3426 7.1417 1.6183 1.6193 1.3678 6.7801 1.3411 6.4170 7.5261 1.3142 7.0384 1.9688 2.0778 1.5468 4.9208 1.3661 2.2753 1.1007 1.9085 1.4640 2.3285 1.7548 4.4403 7.1272 3.6800 3.4595 3.1018 3.0165 4.8545 2.0379 2.1471 6.2573 4.8787 6.8915 6.5423 4.7737 1.0925 1.0922 1.0891 1.0892 1.0973 1.0954 1.0952 1.0767 1.0759 0.0015 0.0023 0.0109 0.0117 0.0107 0.0434 0.0728 0.2027 0.0590 0.1032 0.2529 0.0841 0.2287 0.4013 0.5307 0.3791 1.1464 0.4865 0.8755 0.1837 0.2777 0.7458 0.3367 0.6752 1.3111 1.8006 1.5738 0.5279 0.3151 2.1037 1.2758 1.9140 0.6323 2.0263 3.1733 2.8281 1.5277 2.8228 0.4792 0.5209 2.9334 0.6850 0.6970 0.6692 3.3517 0.7203 3.6086 4.2495 0.7603 4.4300 1.3333 1.4086 1.0977 3.6208 1.0594 1.8242 0.9026 1.7601 1.3562 2.2657 1.7656 4.8900 8.1006 4.2739 4.0656 3.6847 3.8404 6.3282 2.7201 2.9103 9.0686 7.2482 10.2597 10.0475 7.8719 6.3403 6.3421 6.3608 6.3985 6.5364 6.5383 6.6225 7.8667 7.9752 0.4791 0.0134 0.0401 10.3490 0.2097 2.0212 2.8021 0.4413 0.5371 0.7429 2.0086 0.7299 5.1377 1.4770 8.6580 1.6267 1.1903 6.6782 7.7876 1.5006 3.1156 8.1099 6.6992 9.3481 41.5309 7.6161 14.1244 42.7896 123.3769 5.9487 0.0219 3.4322 29.8149 2.2258 15.1360 50.8665 10.2077 8.4383 54.9503 37.4382 16.4596 17.8510 56.5371 4.4138 29.7373 0.0078 10.8404 21.0630 4.1859 20.3900 31.3371 18.4756 27.1746 56.6145 70.0331 441.4882 7.8885 13.3566 44.1146 32.5745 55.4398 167.6829 49.7799 13.9177 25.6190 207.5379 656.6553 217.9927 630.5522 12.4005 26.6957 166.1655 0.2134 117.1151 120.5857 7.4121 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