Gaussian 09 GINC-KIMIK2072 CBGUSER 000035187 EM64L-G09RevD.01 8-May-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 397.7083 0 1 AuxInfo=1/0/N:17,14,12,13,15,16,7,8,1,2,3,4,5,6,11,10,9/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)/CRV:2.3,3.3,4.3,15.2,16.2,17.2/rA:18ClClClClClClClClN2N2N2C3C3C3CCCH/rB:;;;;;;;;;;s9s11;s9s10;s10s11;s1s2s3s12;s4s5s6s13;s7s8s14;s17;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25552.inp" -scrdir="/scratch/" chk=000035187.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 35 35 14 14 14 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 3 3 3 3 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 13 14 17 15 15 15 16 16 16 17 17 12 13 13 14 12 14 15 16 17 18 1.8107 1.8085 1.8099 1.8107 1.8085 1.8098 1.7845 1.7846 1.3428 1.3428 1.3428 1.3427 1.3427 1.3428 1.4908 1.4909 1.4909 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 12 9 9 11 9 9 10 10 10 11 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 14 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 14 11 15 15 10 16 16 11 17 17 2 3 12 3 12 12 5 6 13 6 13 13 8 14 18 14 18 18 113.3694 113.3667 113.3722 126.6283 116.6816 116.6901 126.632 116.6808 116.6872 126.6314 116.6835 116.6851 105.5685 107.8671 110.8237 105.7849 115.7417 110.6147 105.5608 107.8727 110.8298 105.7857 115.7409 110.6111 110.1541 111.6228 106.4365 111.6262 106.4324 110.3119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 14 14 13 13 14 14 12 12 9 9 9 11 11 11 9 9 9 10 10 10 10 10 10 11 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 12 13 13 13 13 14 14 12 12 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 15 10 16 9 16 11 17 9 15 10 17 1 2 3 1 2 3 4 5 6 4 5 6 7 8 18 7 8 18 0.0051 -179.9754 -0.0089 179.9858 0.0086 -179.9861 -0.0044 179.9923 -0.0016 179.9789 0.0013 -179.9954 -120.0115 0.132 120.3992 60.0059 -179.8505 -59.5833 -119.9955 0.1419 120.4066 59.9997 -179.8628 -59.5981 -118.1079 118.1233 0.0091 61.8891 -61.8797 -179.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 9316 NPrTT= 42547 LenC2= 7120 LenP2D= 20539. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.57D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00886 0.00886 0.00888 0.01570 0.01642 0.01649 0.02448 0.02449 0.02449 0.08002 0.09532 0.11129 0.11148 0.11777 0.11888 0.15752 0.20565 0.23576 0.24323 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25085 0.25254 0.25293 0.25324 0.25359 0.25460 0.25629 0.26179 0.27372 0.30239 0.33311 0.33365 0.34223 0.34786 0.51769 0.51785 0.56310 0.56588 0.56602 0.59075 RFO step: Lambda=-8.20756063D-05 EMin= 8.85719712D-03 1 2 3 0.00281628 0.00000741 0.00000000 0.00000604 0.00000365 0.00000365 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.51636 3.48143 3.51584 3.51802 3.47810 3.51754 3.50079 3.50085 2.57918 2.56930 2.57720 2.57410 2.56816 2.57716 2.89798 2.89689 2.85898 2.07104 2.00900 2.01090 2.00901 2.18136 2.07311 2.02871 2.17831 2.07758 2.02730 2.17779 2.02151 2.08388 1.90430 1.91067 1.89020 1.90454 1.96242 1.89123 1.90466 1.90896 1.89011 1.90484 1.96362 1.89107 1.94986 1.91749 1.87695 1.91749 1.87692 1.92439 0.00034 3.14071 0.00043 3.14132 -0.00070 3.14158 0.00025 -3.14133 -0.00074 -3.14113 0.00042 -3.14119 -2.10285 0.00268 2.10920 1.03762 -3.14004 -1.03351 -2.10480 0.00188 2.10943 1.03614 -3.14036 -1.03281 -2.06552 2.06584 0.00017 1.07609 -1.07573 -3.14140 0.00028 -0.00096 0.00026 0.00039 -0.00111 0.00038 0.00184 0.00183 -0.00062 -0.00157 0.00041 0.00082 -0.00067 -0.00036 -0.00011 -0.00027 -0.00103 -0.00042 -0.00051 -0.00085 -0.00052 0.00095 -0.00078 -0.00017 0.00078 -0.00049 -0.00029 0.00014 -0.00054 0.00040 0.00036 -0.00010 -0.00023 0.00034 -0.00010 -0.00028 0.00043 -0.00010 -0.00029 0.00042 -0.00009 -0.00038 -0.00063 0.00044 -0.00058 0.00044 -0.00057 0.00088 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00022 0.00001 0.00018 -0.00019 0.00004 0.00021 -0.00026 0.00001 0.00023 -0.00024 0.00003 0.00024 -0.00010 0.00010 0.00000 -0.00010 0.00010 0.00000 0.00207 0.00038 0.00214 0.00216 0.00018 0.00224 0.00399 0.00398 0.00063 0.00017 0.00080 0.00062 0.00038 0.00060 0.00259 0.00253 0.00049 0.00004 0.00013 0.00012 0.00001 0.00004 0.00060 -0.00064 -0.00016 0.00083 -0.00066 -0.00013 -0.00134 0.00147 0.00065 -0.00005 -0.00032 0.00059 -0.00073 -0.00014 0.00068 -0.00014 -0.00029 0.00061 -0.00074 -0.00012 -0.00031 -0.00107 0.00061 -0.00107 0.00061 0.00137 0.00001 -0.00009 0.00003 0.00000 -0.00005 -0.00001 0.00002 0.00003 -0.00004 0.00006 0.00002 0.00002 -0.00015 -0.00001 0.00016 -0.00024 -0.00011 0.00007 -0.00027 -0.00009 0.00012 -0.00030 -0.00012 0.00009 -0.00094 0.00094 0.00000 -0.00093 0.00095 0.00001 0.00046 -0.00390 0.00034 0.00087 -0.00443 0.00077 0.00546 0.00542 -0.00152 -0.00300 0.00054 0.00151 -0.00143 -0.00078 -0.00159 -0.00208 -0.00341 -0.00132 -0.00289 -0.00278 -0.00198 0.00342 -0.00329 -0.00012 0.00323 -0.00237 -0.00087 0.00100 -0.00181 0.00082 0.00224 -0.00156 -0.00135 0.00202 0.00029 -0.00176 0.00267 -0.00182 -0.00169 0.00247 0.00047 -0.00225 -0.00302 0.00222 -0.00358 0.00222 -0.00355 0.00561 -0.00071 0.00134 -0.00036 0.00089 0.00091 -0.00031 -0.00047 -0.00053 0.00108 -0.00091 -0.00045 -0.00039 -0.00209 -0.00001 0.00150 -0.00022 0.00186 0.00338 -0.00268 -0.00018 0.00168 -0.00153 0.00096 0.00283 -0.00030 0.00051 0.00009 -0.00036 0.00046 0.00003 0.00253 -0.00353 0.00247 0.00303 -0.00424 0.00301 0.00945 0.00940 -0.00088 -0.00283 0.00133 0.00213 -0.00105 -0.00018 0.00099 0.00045 -0.00292 -0.00128 -0.00276 -0.00266 -0.00197 0.00346 -0.00269 -0.00077 0.00307 -0.00154 -0.00153 0.00086 -0.00315 0.00229 0.00289 -0.00161 -0.00167 0.00260 -0.00044 -0.00190 0.00335 -0.00196 -0.00198 0.00308 -0.00028 -0.00237 -0.00335 0.00114 -0.00297 0.00114 -0.00295 0.00698 -0.00069 0.00125 -0.00033 0.00089 0.00086 -0.00033 -0.00045 -0.00051 0.00104 -0.00086 -0.00043 -0.00037 -0.00223 -0.00002 0.00167 -0.00046 0.00175 0.00344 -0.00294 -0.00027 0.00180 -0.00183 0.00084 0.00291 -0.00123 0.00145 0.00009 -0.00128 0.00140 0.00004 3.51889 3.47790 3.51831 3.52105 3.47386 3.52055 3.51024 3.51025 2.57829 2.56647 2.57854 2.57622 2.56711 2.57698 2.89897 2.89734 2.85605 2.06976 2.00624 2.00824 2.00704 2.18482 2.07042 2.02795 2.18138 2.07604 2.02577 2.17865 2.01836 2.08617 1.90719 1.90906 1.88854 1.90714 1.96197 1.88932 1.90801 1.90700 1.88813 1.90792 1.96334 1.88870 1.94651 1.91863 1.87397 1.91864 1.87398 1.93137 -0.00035 -3.14123 0.00010 -3.14098 0.00016 3.14125 -0.00021 3.14135 0.00031 3.14120 -0.00001 -3.14157 -2.10509 0.00266 2.11087 1.03716 -3.13828 -1.03007 -2.10775 0.00161 2.11123 1.03431 -3.13952 -1.02990 -2.06676 2.06729 0.00026 1.07480 -1.07433 -3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001842 0.000540 0.008187 0.002818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.894288e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 6 7 8 9 9 10 10 11 11 12 13 14 17 15 15 15 16 16 16 17 17 12 13 13 14 12 14 15 16 17 18 1.8608 1.8423 1.8605 1.8617 1.8405 1.8614 1.8525 1.8526 1.3648 1.3596 1.3638 1.3622 1.359 1.3638 1.5335 1.533 1.5129 1.0959 -DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0011|-DE/DX = 0.0004|-DE/DX = 0.0018|-DE/DX = 0.0018|-DE/DX = -0.0006|-DE/DX = -0.0016|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = -0.0004 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 12 13 12 9 9 11 9 9 10 10 10 11 1 1 1 2 2 3 4 4 4 5 5 6 7 7 7 8 8 14 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 13 14 14 11 15 15 10 16 16 11 17 17 2 3 12 3 12 12 5 6 13 6 13 13 8 14 18 14 18 18 115.107 115.216 115.1081 124.9827 118.7806 116.2367 124.8082 119.0363 116.1555 124.7781 115.8242 119.3977 109.1085 109.4732 108.3006 109.1222 112.4382 108.3593 109.1291 109.3754 108.2955 109.1395 112.507 108.3501 111.7187 109.8638 107.5413 109.8643 107.5398 110.2596 -DE/DX = -0.0005|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = 0.0009|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = -0.0006|-DE/DX = 0.0009 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 13 13 12 12 14 14 13 13 14 14 12 12 9 9 9 11 11 11 9 9 9 10 10 10 10 10 10 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 12 12 13 13 13 13 14 14 12 12 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 11 15 10 16 9 16 11 17 9 15 10 17 1 2 3 1 2 3 4 5 6 4 5 6 7 8 18 7 8 0.0197 -180.0508 0.0246 -180.0159 -0.0402 179.9992 0.0141 180.0152 -0.0422 180.0266 0.0241 -179.9771 -120.4847 0.1535 120.8485 59.451 -179.9109 -59.2158 -120.5964 0.1074 120.8613 59.3666 -179.9295 -59.1756 -118.3457 118.3642 0.01 61.6554 -61.6348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.7083 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 0.74388 1.22396 0.97499 1.01068 1.09678 0.90655 1.79502 1.80373 1.78829 0.22779 0.22685 0.22851 0.82676 0.94048 0.73944 0.76630 0.93181 0.59547 0.74388 1.22395 0.97515 1.01008 1.10009 0.89525 1.79941 1.78410 1.80351 0.22718 0.22895 0.22691 0.88557 0.68529 0.93711 0.80736 0.55114 0.92612 0.74388 1.22396 0.97499 1.01067 1.09682 0.90649 1.79495 1.80375 1.78835 0.22779 0.22684 0.22850 0.82594 0.94076 0.74028 0.76476 0.93143 0.59645 0.74387 1.22396 0.97498 1.01069 1.09640 0.90697 1.79905 1.79971 1.78831 0.22739 0.22727 0.22851 0.87889 0.88810 0.73968 0.86138 0.83901 0.59614 0.74388 1.22395 0.97517 1.01006 1.10038 0.89551 1.80038 1.78309 1.80352 0.22702 0.22911 0.22690 0.89908 0.67124 0.93740 0.87179 0.48416 0.92555 0.74387 1.22396 0.97498 1.01068 1.09643 0.90691 1.79914 1.79955 1.78839 0.22737 0.22728 0.22849 0.88015 0.88610 0.74074 0.86235 0.83582 0.59740 0.74385 1.22399 0.97451 1.01112 1.09379 0.91221 1.79636 1.80293 1.78836 0.22755 0.22714 0.22833 0.84557 0.92755 0.74212 0.79234 0.94459 0.60743 0.74385 1.22399 0.97451 1.01112 1.09379 0.91222 1.79634 1.80293 1.78837 0.22755 0.22714 0.22833 0.84538 0.92754 0.74229 0.79209 0.94460 0.60778 1.15980 0.83010 0.90510 0.72376 0.97182 1.13072 0.82842 -0.07522 0.18884 0.25542 1.15977 0.83017 0.90082 0.72573 1.01775 1.08655 0.83510 -0.02224 0.12118 0.25425 1.15978 0.83015 0.90274 0.72406 1.16869 0.94022 0.82776 0.23874 -0.19500 0.24281 1.17435 0.81404 0.78507 0.22668 0.89741 0.91128 0.76720 0.06962 -0.14529 0.19993 1.17435 0.81403 0.78379 0.23306 0.91801 0.88748 0.76740 -0.27827 0.21673 0.20005 1.17437 0.81404 0.78877 0.24580 0.88969 0.92675 0.75540 0.13135 -0.15570 0.20495 1.17458 0.81366 0.68614 1.21387 0.83362 0.86116 0.79441 0.21334 0.20923 0.16583 1.17458 0.81366 0.68566 1.21363 0.89788 0.79737 0.79328 0.21679 0.20515 0.16502 1.17436 0.81385 0.70725 1.06665 0.88364 0.95845 0.76250 0.21692 0.22316 0.06718 0.50450 0.11999 0.6794 -1.0157 0.0003 1.2220 -161.0272 -153.1576 -149.4795 -1.4026 0.0121 -0.0053 -6.4724 1.3971 5.0753 -1.4026 0.0121 -0.0053 0.5460 -43.6305 0.0371 11.0792 -4.0489 -0.0277 -2.4734 -12.5681 0.0608 -0.0435 -5286.6725 -4037.2958 -1059.8759 -9.4692 0.0663 16.0659 -0.0712 -0.0256 0.0343 -1575.1236 -1001.8832 -868.3332 0.0090 0.0408 -14.4344 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.7083 AuxInfo=1/0/N:17,14,12,13,15,16,7,8,1,2,3,4,5,6,11,10,9/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)/CRV:2.3,3.3,4.3,15.2,16.2,17.2/rA:18ClClClClClClClClN2N2N2C3C3C3CCCH/rB:;;;;;;;;;;s9s11;s9s10;s10s11;s1s2s3s12;s4s5s6s13;s7s8s14;s17;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.016779 0.000000 3.038449 3.016812 0.000000 7.520257 6.375460 6.883347 0.000000 6.380219 4.594360 6.387699 3.016457 0.000000 6.880988 6.381221 7.525699 3.038068 3.016443 0.000000 5.980064 7.065300 5.139170 6.070112 7.546750 6.793449 0.000000 5.140120 7.066573 5.975444 6.795374 7.545764 6.070328 3.066578 0.000000 3.794292 2.937842 3.798056 3.793355 2.942250 3.796228 5.180960 5.181085 0.000000 5.139150 5.259404 5.141353 3.131814 4.075638 3.130935 3.748586 3.748781 2.413591 0.000000 3.131897 4.072899 3.130654 5.140912 5.266233 5.142226 3.223033 3.222860 2.415899 2.415486 0.000000 2.757954 2.811141 2.758728 4.839828 4.301836 4.842618 4.447596 4.447831 1.364842 2.719710 1.359013 0.000000 4.838134 4.291922 4.842088 2.758174 2.810278 2.758892 4.828558 4.828507 1.359617 1.363798 2.723445 2.299152 0.000000 4.366167 5.101900 4.366249 4.365144 5.105690 4.365026 2.761417 2.761452 2.722702 1.362152 1.363775 2.297755 2.301800 0.000000 1.860776 1.842292 1.860502 6.147136 5.133700 6.150362 5.414017 5.413721 2.495992 4.253030 2.457918 1.533545 3.716824 3.695421 0.000000 6.146313 5.126548 6.151453 1.861658 1.840534 1.861402 6.075055 6.075118 2.494351 2.460306 4.256098 3.719410 1.532969 3.696911 4.990336 0.000000 5.328640 6.505408 5.327267 5.264795 6.474660 5.263501 1.852539 1.852570 4.235109 2.437162 2.484822 3.700640 3.675452 1.512905 4.942481 4.895567 0.000000 6.279401 7.252552 6.279079 4.945138 6.530541 4.942532 2.420086 2.420093 4.708695 2.493641 3.387481 4.451403 3.853862 2.153662 5.818583 4.797844 1.095945 0.000000 0.2196139 0.1773280 0.1209983 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= 215 215 215 218 218 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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= 9316 NPrTT= 42547 LenC2= 7096 LenP2D= 20395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.83D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 216 216 216 216 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -4072.51143583453 -4072.48638419016 0.025051644370 -4072.62483977408 -0.138455583920 -4072.67843010683 -0.053590332746 -4072.69904256119 -0.020612454369 -4072.70514669245 -0.006104131254 -4072.70555678970 -0.000410097251 -4072.70557361260 -0.000016822903 -4072.70603604695 -0.000462434346 -4072.70603586387 0.000000183080 -4072.70603579038 0.000000073484 -4072.70603673959 -0.000000949211 -4072.70603680196 -0.000000062370 -4072.70603680309 -0.000000001125 -4072.70603680326 -0.000000000175 -4072.70603680332 -0.000000000057 -4072.70603680330 0.000000000025 -4072.70603680 17 4.062092105151e+03 -1.441200246770e+04 3.900807102992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906975. IVT= 188506 IEndB= 188506 NGot= 402653184 MDV= 11402118 LenX= 11402118 LenY= 11345981 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.67289722e-01 -3.99615995e-01 1.01013099e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 17 17 17 17 17 17 17 7 7 7 6 6 6 6 6 6 1 -0.013344949 -0.008790754 0.022955889 0.020423892 0.013920729 -0.000317533 -0.013504416 -0.008440160 -0.023008630 0.002463543 -0.016052730 -0.023119119 -0.003320704 0.023976930 0.000327826 0.002878402 -0.015934792 0.023198816 -0.015633658 -0.001991568 -0.029736591 -0.015625016 -0.001980874 0.029684683 0.004766314 0.003680561 -0.000000450 0.005917723 -0.009000646 -0.000078323 -0.007248374 0.005925714 0.000065433 -0.007437062 0.012891887 0.000199516 0.014473209 0.009621329 -0.000228248 -0.014070590 -0.019949134 0.000017326 -0.012055306 0.020156885 0.000092721 0.022542949 0.005228907 -0.000100665 0.025330185 -0.014788338 0.000045029 0.003443856 0.001526055 0.000002319 0.029736591 0.013570225 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -4072.72675988949 -4072.72662802177 0.000131867718 -4072.72716228825 -0.000534266480 -4072.72738963437 -0.000227346115 -4072.72740804119 -0.000018406825 -4072.72775087508 -0.000342833886 -4072.72774972038 0.000001154701 -4072.72775092397 -0.000001203597 -4072.72775158242 -0.000000658441 -4072.72775171927 -0.000000136853 -4072.72775172230 -0.000000003032 -4072.72775172262 -0.000000000322 -4072.72775172256 0.000000000062 -4072.72775172261 -0.000000000051 -4072.72775172 14 4.060848563828e+03 -1.432035964423e+04 3.855893357450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906975. IVT= 188506 IEndB= 188506 NGot= 402653184 MDV= 11402118 LenX= 11402118 LenY= 11345981 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.746571 -100.746540 -100.744959 -100.743538 -100.743521 -100.742592 -100.736016 -100.736011 -14.086264 -14.085791 -14.083480 -10.110369 -10.107738 -10.067974 -10.066414 -10.059646 -10.052840 -9.225082 -9.225049 -9.223548 -9.222035 -9.222014 -9.221197 -9.214580 -9.214570 -7.052001 -7.051969 -7.050687 -7.048990 -7.048971 -7.048310 -7.041141 -7.041136 -7.036793 -7.036763 -7.036363 -7.036333 -7.035109 -7.034589 -7.033742 -7.033726 -7.033278 -7.033263 -7.032773 -7.032255 -7.026669 -7.026663 -7.025735 -7.025729 -1.026566 -0.921723 -0.916143 -0.876724 -0.870056 -0.847182 -0.787161 -0.786705 -0.784211 -0.784030 -0.777141 -0.719759 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0.775108 0.789874 0.810482 0.819563 0.885817 0.889637 0.914445 0.944287 0.960046 0.978911 0.979988 1.026851 1.040648 1.052381 1.090346 1.127769 1.155421 1.277068 1.390192 1.407297 5.828245 5.830307 5.832335 5.834510 5.845129 5.853423 5.854907 5.857991 5.859359 5.864527 5.866800 5.868436 5.871203 5.872176 5.872575 5.874807 5.876410 5.878118 5.881630 5.881998 5.883463 5.888071 5.888593 5.892312 8.539791 8.632878 8.638786 8.646859 8.674501 8.676996 8.716945 8.729511 22.333977 22.371031 22.375081 22.480509 22.493528 22.526078 31.397913 31.475012 31.480095 217.409392 217.513574 217.518163 217.530809 217.551435 217.553865 217.604038 217.616739 137.016922 137.016923 137.016863 137.016922 137.016922 137.016862 137.016994 137.016995 22.044049 22.044020 22.043871 15.960894 15.960921 15.955172 15.955080 15.954793 15.957540 21.398515 21.398527 21.398489 21.398535 21.398554 21.398465 21.398423 21.398465 20.478290 20.478295 20.477897 20.478272 20.478278 20.477909 20.478665 20.478690 20.498232 20.498237 20.498821 20.498820 20.498343 20.499054 20.498244 20.498253 20.498889 20.498888 20.498301 20.499008 20.497679 20.497713 20.498929 20.498949 1.797213 2.019795 2.041982 2.304611 2.347844 2.353396 3.144429 3.128924 3.143167 3.130103 3.154924 2.186035 2.212483 2.279280 2.092927 2.261491 2.155653 1.863108 1.412799 1.708102 1.752861 1.983482 1.939545 2.023715 2.160323 1.957225 2.020466 2.084936 1.684457 1.740134 2.323612 2.322188 2.297664 2.361850 2.348324 2.348353 2.380373 2.365856 2.510422 2.457470 2.419800 2.515693 2.370408 2.545557 2.643284 2.644395 2.172940 2.308308 2.048029 2.135040 3.058477 3.040010 2.567073 2.854116 2.716278 2.720452 2.600560 2.519341 2.394585 1.894174 2.191856 2.192490 1.929673 1.758589 2.246603 2.112055 1.343446 1.891643 2.201310 1.458881 2.403333 2.334747 1.696694 2.170391 1.660004 1.808422 1.662203 2.323258 2.243882 2.812505 1.749002 1.819363 2.607352 1.857550 2.432644 3.018419 2.712419 2.557413 3.846987 2.340655 2.701001 3.079260 3.122649 3.024857 3.095212 3.342778 2.822780 2.979536 2.735382 3.080219 2.853524 2.529982 2.999227 2.836115 2.958509 2.939452 2.941867 2.957688 3.015555 3.231349 2.905861 3.214954 3.229982 3.092290 3.253257 3.231577 2.970875 2.984342 2.996266 2.866236 2.809334 2.802465 3.797371 3.038412 2.974434 3.332082 3.845733 3.218437 3.822307 3.668396 3.385497 3.734471 3.612630 3.265980 2.874060 3.900867 4.231800 4.215920 16.519785 16.522467 16.520081 16.523582 16.522461 16.534130 16.544745 16.516354 16.530840 16.514563 16.515533 16.527147 16.559532 16.559001 16.545714 16.534496 16.545146 16.538180 16.515271 16.522330 16.553561 16.532725 16.575400 16.568236 34.743049 34.796085 34.766080 34.790629 34.776456 34.776406 34.811529 34.810204 57.405794 57.413762 57.411123 57.381032 57.382161 57.383301 80.075209 80.068939 80.069276 561.635237 561.745321 561.753803 561.766158 561.788377 561.795056 561.849742 561.862476 4.060848563828D+03 PT685.300S Mon May 8 11:27:51 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl Cl N N N C C C C C C H 0.172727 0.188956 0.173407 0.169688 0.191818 0.170363 0.110276 0.110187 0.081249 0.090946 0.160065 0.299708 0.283364 0.224569 -0.965835 -0.963027 -0.873969 0.375509 0.00000 -100.74259 -100.73602 -100.73601 -14.08626 -14.08579 -14.08348 -10.11037 -10.10774 -10.06797 -10.06641 -10.05965 -10.05284 -9.22508 -9.22505 -9.22355 -9.22203 -9.22201 -9.22120 -9.21458 -9.21457 -7.05200 -7.05197 -7.05069 -7.04899 -7.04897 -7.04831 -7.04114 -7.04114 -7.03679 -7.03676 -7.03636 -7.03633 -7.03511 -7.03459 -7.03374 -7.03373 -7.03328 -7.03326 -7.03277 -7.03226 -7.02667 -7.02666 -7.02573 -7.02573 -1.02657 -0.92172 -0.91614 -0.87672 -0.87006 -0.84718 -0.78716 -0.78670 -0.78421 -0.78403 -0.77714 -0.71976 -0.71375 -0.65864 -0.59420 -0.58323 -0.57815 -0.50877 -0.49300 -0.47529 -0.46480 -0.45945 -0.44913 -0.44154 -0.43615 -0.43216 -0.42096 -0.37689 -0.36592 -0.35772 -0.32544 -0.32435 -0.32276 -0.31891 -0.31630 -0.31208 -0.31021 -0.30419 -0.30000 -0.29869 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222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.74657 -100.74654 -100.74496 -100.74354 -100.74352 -100.74259 -100.73602 -100.73601 -14.08626 -14.08579 -14.08348 -10.11037 -10.10774 -10.06797 -10.06641 -10.05965 -10.05284 -9.22508 -9.22505 -9.22355 -9.22203 -9.22201 -9.22120 -9.21458 -9.21457 -7.05200 -7.05197 -7.05069 -7.04899 -7.04897 -7.04831 -7.04114 -7.04114 -7.03679 -7.03676 -7.03636 -7.03633 -7.03511 -7.03459 -7.03374 -7.03373 -7.03328 -7.03326 -7.03277 -7.03226 -7.02667 -7.02666 -7.02573 -7.02573 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7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 7 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 8 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 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 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 0.74389 1.22394 0.97512 1.01085 1.09907 0.91063 1.79538 1.80359 1.78723 0.22790 0.22699 0.22877 0.82947 0.93700 0.72345 0.79012 0.94064 0.61120 0.74388 1.22394 0.97524 1.01025 1.10252 0.90091 1.79773 1.78539 1.80318 0.22743 0.22887 0.22695 0.86258 0.70070 0.93265 0.79861 0.59449 0.92524 0.74389 1.22394 0.97512 1.01085 1.09909 0.91059 1.79528 1.80359 1.78733 0.22791 0.22699 0.22876 0.82818 0.93703 0.72478 0.78818 0.94047 0.61296 0.74388 1.22394 0.97510 1.01088 1.09856 0.91110 1.80039 1.79853 1.78731 0.22743 0.22751 0.22877 0.89398 0.87137 0.72437 0.89730 0.83568 0.61308 0.74388 1.22394 0.97525 1.01022 1.10292 0.90104 1.80134 1.78174 1.80319 0.22699 0.22929 0.22693 0.91049 0.65265 0.93305 0.89308 0.49631 0.92397 0.74388 1.22394 0.97510 1.01088 1.09857 0.91107 1.80038 1.79848 1.78737 0.22743 0.22751 0.22876 0.89394 0.87066 0.72520 0.89706 0.83458 0.61414 0.74387 1.22398 0.97471 1.01132 1.09521 0.91836 1.79647 1.80309 1.78705 0.22775 0.22732 0.22872 0.84409 0.92734 0.72178 0.81607 0.95915 0.62521 0.74387 1.22398 0.97471 1.01132 1.09522 0.91836 1.79644 1.80310 1.78707 0.22776 0.22732 0.22872 0.84381 0.92738 0.72202 0.81565 0.95920 0.62560 1.15981 0.83015 0.90103 0.73642 0.96045 1.13029 0.82457 -0.06940 0.20113 0.26198 1.15980 0.83018 0.89901 0.73897 1.00920 1.08257 0.82740 -0.00753 0.13937 0.26311 1.15980 0.83017 0.90070 0.73624 1.16935 0.92809 0.82084 0.25581 -0.18277 0.24819 1.17444 0.81410 0.78368 0.27312 0.87948 0.89443 0.75955 0.07698 -0.11829 0.20533 1.17444 0.81410 0.78269 0.27596 0.90180 0.86971 0.75980 -0.25302 0.21981 0.20424 1.17445 0.81410 0.78840 0.27550 0.87233 0.91383 0.75087 0.12490 -0.14443 0.20740 1.17476 0.81368 0.69163 1.17714 0.80898 0.83246 0.76460 0.18593 0.17280 0.17298 1.17476 0.81367 0.69157 1.17476 0.87061 0.77199 0.76308 0.16885 0.18961 0.17284 1.17454 0.81384 0.71179 1.05664 0.85727 0.93841 0.72671 0.19637 0.19193 0.08476 0.50182 0.13638 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl Cl N N N C C C C C C H 0.134744 0.159424 0.135064 0.130803 0.163687 0.131046 0.068514 0.068515 0.063581 0.057924 0.133592 0.257186 0.250452 0.222640 -0.794961 -0.791748 -0.752270 0.361807 0.00000 3.42634189e-01 -3.03887952e-01 7.97080271e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8709 -0.7724 0.0002 1.1641 -161.3075 -152.5888 -149.5442 -1.3172 0.0075 -0.0061 -6.8273 1.8913 4.9360 -1.3172 0.0075 -0.0061 3.1148 -38.2665 0.0034 15.0964 -1.6552 -0.0082 -2.4779 -12.2105 0.0069 0.0008 -5423.9923 -4126.0411 -1132.9042 16.2460 -0.5466 36.6946 -0.0196 -0.8471 0.1784 -1614.5127 -1033.1830 -897.7704 -0.0180 -0.1982 -7.9140 0 -4072.7277517 4.509E-9 0.001002 -5.0759426,1.4061588,3.6697838,-0.9793,0.0055934,-0.0045381 C01 [X(C6H1Cl8N3)] 0.3426342 -0.303888 0.0000797 @ -0.000266330 -0.000215938 0.000141995 -0.000364948 -0.000891737 -0.000017310 -0.000246158 -0.000222846 -0.000131647 0.000025647 -0.000457277 -0.000213154 -0.000482439 -0.001016031 0.000013361 -0.000000533 -0.000448742 0.000213832 -0.001126322 -0.000519696 -0.001400560 -0.001122959 -0.000516363 0.001390182 0.000705853 -0.000158600 -0.000002423 0.001387832 -0.001204587 0.000036797 -0.000124757 0.000542483 -0.000046532 0.000664554 -0.001770268 0.000078978 -0.001686728 0.001352315 -0.000039990 -0.001887242 0.000143458 -0.000003622 0.001249382 0.001470392 0.000002650 0.000169368 0.002113220 -0.000032527 0.003895755 0.002032448 0.000011423 -0.000789977 -0.000232232 -0.000001452 397.7083 AuxInfo=1/0/N:17,14,12,13,15,16,7,8,1,2,3,4,5,6,11,10,9/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)/CRV:2.3,3.3,4.3,15.2,16.2,17.2/rA:18ClClClClClClClClN2N2N2C3C3C3CCCH/rB:;;;;;;;;;;s9s11;s9s10;s10s11;s1s2s3s12;s4s5s6s13;s7s8s14;s17;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000035187 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6HCl8N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 397.7083 0 1 AuxInfo=1/0/N:17,14,12,13,15,16,7,8,1,2,3,4,5,6,11,10,9/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)/CRV:2.3,3.3,4.3,15.2,16.2,17.2/rA:18ClClClClClClClClN2N2N2C3C3C3CCCH/rB:;;;;;;;;;;s9s11;s9s10;s10s11;s1s2s3s12;s4s5s6s13;s7s8s14;s17;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26231.inp" -scrdir="/scratch/" chk=000035187-Freq.chk nprocshared=4 mem=3GB #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 000035187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 35 35 35 35 14 14 14 12 12 12 12 12 12 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 3 3 3 3 3 3 3 3 2 2 2 0 0 0 0 0 0 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 (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| 0.003903 0.001005 0.009509 0.004468 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.866685e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2330.8899082722 236 508 236 97 97 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.7083 AuxInfo=1/0/N:17,14,12,13,15,16,7,8,1,2,3,4,5,6,11,10,9/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)/CRV:2.3,3.3,4.3,15.2,16.2,17.2/rA:18ClClClClClClClClN2N2N2C3C3C3CCCH/rB:;;;;;;;;;;s9s11;s9s10;s10s11;s1s2s3s12;s4s5s6s13;s7s8s14;s17;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.016778 0.000000 3.038449 3.016811 0.000000 7.520257 6.375460 6.883348 0.000000 6.380219 4.594361 6.387700 3.016457 0.000000 6.880989 6.381222 7.525700 3.038069 3.016443 0.000000 5.980064 7.065299 5.139169 6.070112 7.546750 6.793450 0.000000 5.140121 7.066573 5.975445 6.795375 7.545764 6.070329 3.066579 0.000000 3.794293 2.937842 3.798056 3.793354 2.942250 3.796228 5.180961 5.181086 0.000000 5.139150 5.259403 5.141353 3.131813 4.075638 3.130935 3.748586 3.748782 2.413591 0.000000 3.131898 4.072899 3.130653 5.140913 5.266233 5.142227 3.223032 3.222860 2.415900 2.415486 0.000000 2.757954 2.811141 2.758729 4.839828 4.301836 4.842618 4.447596 4.447831 1.364842 2.719710 1.359013 0.000000 4.838134 4.291922 4.842089 2.758173 2.810278 2.758892 4.828558 4.828507 1.359617 1.363798 2.723445 2.299153 0.000000 4.366167 5.101899 4.366249 4.365145 5.105689 4.365026 2.761418 2.761452 2.722702 1.362152 1.363775 2.297755 2.301800 0.000000 1.860775 1.842292 1.860502 6.147137 5.133701 6.150362 5.414017 5.413721 2.495992 4.253030 2.457918 1.533545 3.716824 3.695420 0.000000 6.146313 5.126547 6.151453 1.861658 1.840533 1.861403 6.075055 6.075118 2.494351 2.460306 4.256099 3.719410 1.532968 3.696911 4.990336 0.000000 5.328640 6.505407 5.327267 5.264795 6.474660 5.263502 1.852539 1.852570 4.235109 2.437163 2.484823 3.700640 3.675452 1.512905 4.942481 4.895567 0.000000 6.279401 7.252552 6.279080 4.945138 6.530541 4.942533 2.420086 2.420094 4.708696 2.493642 3.387481 4.451403 3.853863 2.153662 5.818583 4.797844 1.095945 0.000000 C6HCl8N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.7083 AuxInfo=1/0/N:17,14,12,13,15,16,7,8,1,2,3,4,5,6,11,10,9/E:(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)/CRV:2.3,3.3,4.3,15.2,16.2,17.2/rA:18ClClClClClClClClN2N2N2C3C3C3CCCH/rB:;;;;;;;;;;s9s11;s9s10;s10s11;s1s2s3s12;s4s5s6s13;s7s8s14;s17;/rC:;;;;;;;;;;;;;;;;;; 0.2196139 0.1773279 0.1209983 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= 9316 NPrTT= 42547 LenC2= 7096 LenP2D= 20395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.83D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 216 216 216 216 216 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -4072.51958876175 -4072.44795393662 0.071634825132 -4072.65339470785 -0.205440771235 -4072.68832012723 -0.034925419375 -4072.71889979476 -0.030579667533 -4072.72672440581 -0.007824611048 -4072.72739849455 -0.000674088742 -4072.72742297047 -0.000024475913 -4072.72742836926 -0.000005398791 -4072.72772126254 -0.000292893283 -4072.72772083589 0.000000426653 -4072.72772075013 0.000000085753 -4072.72772191832 -0.000001168188 -4072.72772193607 -0.000000017744 -4072.72772193673 -0.000000000662 -4072.72772193681 -0.000000000080 -4072.72772193677 0.000000000037 -4072.72772193678 -0.000000000010 -4072.72772194 18 4.060848534673e+03 -1.432035927970e+04 3.855893114817e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907347. IVT= 188878 IEndB= 188878 NGot= 402653184 MDV= 11401746 LenX= 11401746 LenY= 11345609 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= 27966 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397724524. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 2.37D-14 1.75D-09 XBig12= 3.15D+02 5.74D+00. AX will form 54 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 54 vectors produced by pass 1 Test12= 2.37D-14 1.75D-09 XBig12= 1.64D+02 2.90D+00. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 54 vectors produced by pass 2 Test12= 2.37D-14 1.75D-09 XBig12= 1.49D+00 1.58D-01. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 54 vectors produced by pass 3 Test12= 2.37D-14 1.75D-09 XBig12= 4.48D-03 8.51D-03. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 54 vectors produced by pass 4 Test12= 2.37D-14 1.75D-09 XBig12= 4.38D-06 4.76D-04. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 34 vectors produced by pass 5 Test12= 2.37D-14 1.75D-09 XBig12= 1.79D-09 7.35D-06. 3 vectors produced by pass 6 Test12= 2.37D-14 1.75D-09 XBig12= 5.02D-13 7.88D-08. 2 vectors produced by pass 7 Test12= 2.37D-14 1.75D-09 XBig12= 5.41D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 309 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.136 9.679 172.021 -0.003 0.002 145.418 315.609 25.071 319.174 -0.001 0.007 305.722 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1182.800S Mon May 8 11:33:10 2017 -100.74657 -100.74654 -100.74497 -100.74354 -100.74352 -100.74260 -100.73601 -100.73601 -14.08626 -14.08579 -14.08348 -10.11037 -10.10774 -10.06797 -10.06642 -10.05965 -10.05284 -9.22508 -9.22505 -9.22355 -9.22204 -9.22202 -9.22120 -9.21458 -9.21457 -7.05200 -7.05197 -7.05069 -7.04899 -7.04897 -7.04831 -7.04114 -7.04114 -7.03679 -7.03676 -7.03636 -7.03633 -7.03512 -7.03460 -7.03374 -7.03373 -7.03328 -7.03327 -7.03278 -7.03226 -7.02667 -7.02666 -7.02573 -7.02573 -1.02656 -0.92172 -0.91614 -0.87673 -0.87006 -0.84718 -0.78716 -0.78671 -0.78421 -0.78403 -0.77714 -0.71976 -0.71375 -0.65864 -0.59420 -0.58323 -0.57815 -0.50877 -0.49301 -0.47529 -0.46480 -0.45945 -0.44913 -0.44154 -0.43615 -0.43216 -0.42096 -0.37689 -0.36592 -0.35772 -0.32544 -0.32435 -0.32276 -0.31891 -0.31630 -0.31208 -0.31021 -0.30419 -0.30000 -0.29869 -0.29727 -0.29461 -0.29065 -0.28950 -0.28586 -0.28293 -0.27614 -0.26680 -0.16849 -0.15839 -0.11178 -0.10810 -0.08526 -0.08399 -0.06899 -0.06189 -0.03283 -0.02283 0.02395 0.07086 0.08586 0.11268 0.11623 0.12454 0.15324 0.16895 0.19791 0.23524 0.24992 0.25553 0.26159 0.26858 0.28838 0.28937 0.29152 0.30268 0.30810 0.33055 0.34213 0.34953 0.36043 0.39087 0.40637 0.40815 0.40900 0.42349 0.43532 0.48117 0.49181 0.49390 0.50176 0.53374 0.54570 0.55033 0.56080 0.57670 0.57777 0.58858 0.60263 0.60442 0.61601 0.62643 0.64867 0.65389 0.65712 0.67031 0.67539 0.68701 0.69480 0.69713 0.70375 0.70896 0.71854 0.72512 0.72581 0.73527 0.74937 0.76355 0.77510 0.78990 0.81048 0.81956 0.88581 0.88964 0.91443 0.94429 0.96004 0.97891 0.97998 1.02685 1.04064 1.05237 1.09034 1.12775 1.15541 1.27704 1.39019 1.40730 5.82824 5.83031 5.83235 5.83452 5.84513 5.85341 5.85490 5.85798 5.85937 5.86452 5.86681 5.86843 5.87120 5.87218 5.87258 5.87481 5.87641 5.87812 5.88164 5.88201 5.88346 5.88808 5.88859 5.89231 8.53979 8.63288 8.63879 8.64686 8.67450 8.67700 8.71694 8.72951 22.33398 22.37103 22.37508 22.48051 22.49353 22.52608 31.39791 31.47501 31.48010 217.40939 217.51357 217.51816 217.53081 217.55143 217.55386 217.60403 217.61673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl Cl Cl N N N C C C C C C H 0.134744 0.159416 0.135063 0.130780 0.163686 0.131022 0.068515 0.068515 0.063611 0.057961 0.133619 0.257138 0.250440 0.222603 -0.794951 -0.791693 -0.752272 0.361801 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 Cl Cl Cl Cl Cl Cl N N N C C C C C C 0.134744 0.159416 0.135063 0.130780 0.163686 0.131022 0.068515 0.068515 0.063611 0.057961 0.133619 0.257138 0.250440 0.222603 -0.794951 -0.791693 -0.390470 0.00000 -3.51140356e-01 2.94014372e-01 -6.63627807e-05 1.78136304e+02 9.67890479e+00 1.72021219e+02 -3.03301867e-03 1.92077107e-03 1.45418277e+02 -19.2572 -14.3445 -0.8815 -0.0008 0.0017 0.0027 4.6102 8.5072 10.6452 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 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