Gaussian 09 GINC-KIMIK2033 CBGUSER 000223663 EM64L-G09RevD.01 3-Dec-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 232.45069999999993 0 1 AuxInfo=1/0/N:8,11,12,9,10,13,6,7,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,12.2/rA:21ClClClON2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s1s2s3s6;s6;s6;s6;s9;s10;s5s11s12;s8;s8;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30088.inp" -scrdir="/scratch/" chk=000223663.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 000223663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 6 8 8 8 9 9 10 10 11 11 12 12 7 7 7 5 21 13 7 8 9 10 14 15 16 11 17 12 18 13 19 13 20 1.7582 1.765 1.7649 1.3856 1.0174 1.3086 1.5565 1.5337 1.5165 1.5172 1.0975 1.0975 1.0992 1.3374 1.092 1.3367 1.0918 1.479 1.094 1.4759 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|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 5 4 7 7 7 8 8 9 1 1 1 2 2 3 6 6 6 14 14 15 6 6 11 6 6 12 9 9 13 10 10 13 5 5 11 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 8 9 10 9 10 10 2 3 6 3 6 6 14 15 16 15 16 16 11 17 17 12 18 18 13 19 19 13 20 20 11 12 12 102.5293 114.128 110.2316 107.6677 107.6872 109.21 109.1582 112.8588 107.6873 107.6926 110.6954 106.9118 111.8136 111.8202 112.4494 112.4655 110.4421 107.249 106.9507 106.9668 123.5507 115.3551 121.083 123.1917 115.4537 121.3432 121.5089 122.1197 116.3712 121.9553 122.3151 115.7293 116.4766 126.596 116.9274 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 4 4 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 17 17 6 6 18 18 9 9 19 19 10 10 20 20 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 5 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 11 12 1 2 3 1 2 3 1 2 3 14 15 16 14 15 16 14 15 16 11 17 11 17 11 17 12 18 12 18 12 18 13 19 13 19 13 20 13 20 5 12 5 12 5 11 5 11 179.4266 179.8992 0.0085 179.9726 -59.9592 59.8932 60.9327 -178.999 -59.1467 -61.0385 59.0297 178.8821 -60.6808 60.52 179.9351 57.4145 178.6154 -61.9695 -178.7687 -57.5679 61.8473 -119.225 61.9815 121.0843 -57.7092 -0.5191 -179.3126 119.2455 -61.9687 -121.0817 57.704 0.551 179.3367 0.6704 -179.4665 179.3974 -0.7395 -0.7385 179.4331 -179.4548 0.7169 179.3359 -0.7625 -0.5347 179.3669 -179.3099 0.7998 0.5291 -179.3612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 126 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 21 21 21 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= 5671 NPrTT= 27322 LenC2= 5112 LenP2D= 16549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 9.24D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00332 0.01075 0.01225 0.01348 0.01496 0.01546 0.01806 0.01816 0.02148 0.02216 0.02947 0.05310 0.05446 0.05548 0.05828 0.07675 0.08258 0.08329 0.13640 0.13957 0.15905 0.15976 0.15990 0.16005 0.16024 0.16041 0.16267 0.17109 0.18575 0.21945 0.23006 0.24462 0.25003 0.25040 0.27305 0.28943 0.29087 0.29513 0.29932 0.30320 0.33705 0.33792 0.33999 0.34006 0.34136 0.34361 0.34509 0.34639 0.34649 0.35532 0.37581 0.46891 0.49156 0.54068 0.57558 0.68528 RFO step: Lambda=-4.18734609D-07. 1 2 3 0.00260847 0.00000301 0.00000000 0.00000175 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.51984 3.55529 3.55265 2.76017 1.87345 2.52316 2.96697 2.96267 2.88302 2.88394 2.08471 2.08491 2.08314 2.57447 2.07025 2.57540 2.07193 2.77026 2.06963 2.77265 2.06657 1.78492 1.93145 1.91587 1.90580 1.90434 1.89525 1.88840 1.95398 1.87818 1.87965 1.94220 1.86245 1.94932 1.94803 1.93762 1.94099 1.88703 1.89968 1.89844 1.89928 2.15213 2.02896 2.10115 2.16153 2.02149 2.09911 2.12408 2.11241 2.04669 2.11339 2.11098 2.05882 2.01811 2.20733 2.05775 3.13801 -3.14039 0.00033 -3.13897 -1.03955 1.04381 1.06839 -3.11538 -1.03201 -1.07235 1.02706 3.11043 -1.05938 1.05856 -3.14049 1.02292 3.14087 -1.05818 -3.13583 -1.01789 1.06625 -2.19588 0.99225 1.99870 -1.09636 -0.08512 3.10300 2.19978 -0.99120 -1.99966 1.09254 0.08818 -3.10280 0.04424 -3.09706 3.13746 -0.00385 -0.04949 3.09386 -3.13960 0.00374 -3.13808 0.00430 0.00323 -3.13757 3.14067 -0.00181 -0.00263 3.13808 0.00007 -0.00001 -0.00001 -0.00012 -0.00009 0.00009 0.00023 0.00005 0.00003 0.00003 0.00001 0.00003 0.00002 0.00008 0.00002 0.00009 0.00001 -0.00003 0.00000 0.00002 0.00000 0.00011 0.00013 0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00007 0.00006 -0.00011 0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 -0.00047 -0.00048 -0.00007 -0.00032 -0.00006 -0.00009 -0.00001 0.00016 0.00019 0.00013 0.00014 0.00003 -0.00002 0.00011 -0.00003 0.00008 0.00007 0.00004 0.00020 0.00002 0.00032 0.00048 0.00002 0.00018 0.00022 -0.00022 -0.00011 -0.00010 0.00033 0.00030 -0.00025 0.00021 -0.00028 -0.00025 0.00006 0.00009 -0.00014 -0.00005 0.00002 0.00002 0.00003 -0.00008 0.00003 -0.00006 0.00002 0.00002 0.00003 0.00008 -0.00011 0.00008 0.00003 -0.00011 0.00005 0.00004 -0.00009 0.00019 0.00008 -0.00002 0.00066 0.00072 0.00063 0.00081 0.00087 0.00078 0.00068 0.00073 0.00064 -0.00029 -0.00026 -0.00026 -0.00019 -0.00016 -0.00017 -0.00051 -0.00047 -0.00048 -0.00186 -0.00141 -0.00186 -0.00141 -0.00152 -0.00107 0.00182 0.00141 0.00191 0.00150 0.00150 0.00109 0.00058 0.00056 0.00011 0.00009 -0.00053 -0.00060 -0.00011 -0.00017 0.00046 0.00055 0.00048 0.00057 -0.00047 -0.00057 -0.00040 -0.00051 0.00027 -0.00001 -0.00002 -0.00039 0.00002 0.00009 0.00080 0.00025 0.00004 0.00002 -0.00003 -0.00003 0.00002 0.00012 0.00000 0.00014 0.00000 -0.00015 -0.00001 -0.00007 -0.00001 0.00032 -0.00012 0.00057 0.00010 0.00004 -0.00027 -0.00021 -0.00022 0.00006 0.00007 -0.00056 0.00029 0.00007 0.00011 0.00000 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00005 0.00004 -0.00009 0.00007 0.00006 -0.00014 0.00001 -0.00004 0.00003 -0.00004 -0.00006 0.00010 0.00013 -0.00012 -0.00001 -0.00144 0.00081 -0.00047 0.00007 -0.00019 0.00030 0.00000 -0.00027 0.00022 0.00018 -0.00009 0.00040 -0.00056 -0.00055 -0.00053 -0.00027 -0.00026 -0.00024 -0.00082 -0.00081 -0.00079 -0.00155 -0.00148 -0.00213 -0.00207 -0.00156 -0.00150 0.00160 0.00165 0.00219 0.00224 0.00159 0.00165 0.00035 0.00017 0.00028 0.00011 -0.00039 0.00001 -0.00045 -0.00005 -0.00014 0.00102 0.00003 0.00119 0.00030 -0.00100 -0.00009 -0.00139 -0.00014 -0.00049 -0.00050 -0.00046 -0.00031 0.00002 0.00071 0.00023 0.00020 0.00021 0.00010 0.00011 0.00005 0.00010 0.00010 0.00011 0.00009 -0.00008 0.00003 0.00013 0.00001 0.00064 0.00036 0.00059 0.00028 0.00027 -0.00049 -0.00032 -0.00032 0.00038 0.00037 -0.00081 0.00050 -0.00021 -0.00014 0.00006 0.00014 -0.00015 -0.00007 0.00000 0.00002 0.00007 -0.00004 -0.00006 0.00001 0.00009 -0.00011 0.00004 0.00004 -0.00008 0.00004 -0.00003 -0.00001 0.00018 -0.00008 -0.00011 -0.00125 0.00089 -0.00049 0.00074 0.00052 0.00092 0.00081 0.00060 0.00100 0.00086 0.00065 0.00104 -0.00086 -0.00081 -0.00080 -0.00047 -0.00042 -0.00041 -0.00133 -0.00129 -0.00127 -0.00340 -0.00289 -0.00399 -0.00348 -0.00308 -0.00257 0.00342 0.00306 0.00409 0.00374 0.00309 0.00274 0.00092 0.00073 0.00039 0.00020 -0.00092 -0.00059 -0.00056 -0.00023 0.00032 0.00158 0.00051 0.00176 -0.00017 -0.00157 -0.00049 -0.00190 3.51970 3.55480 3.55215 2.75971 1.87314 2.52318 2.96768 2.96291 2.88322 2.88415 2.08481 2.08503 2.08320 2.57457 2.07035 2.57551 2.07202 2.77018 2.06966 2.77278 2.06658 1.78556 1.93181 1.91646 1.90608 1.90461 1.89476 1.88808 1.95366 1.87857 1.88002 1.94139 1.86295 1.94911 1.94789 1.93767 1.94112 1.88688 1.89961 1.89844 1.89930 2.15221 2.02893 2.10109 2.16154 2.02158 2.09900 2.12412 2.11245 2.04662 2.11343 2.11094 2.05881 2.01829 2.20725 2.05765 3.13675 -3.13951 -0.00016 -3.13823 -1.03903 1.04473 1.06921 -3.11478 -1.03101 -1.07149 1.02771 3.11147 -1.06024 1.05775 -3.14129 1.02246 3.14045 -1.05859 -3.13716 -1.01918 1.06497 -2.19928 0.98936 1.99471 -1.09983 -0.08821 3.10043 2.20320 -0.98814 -1.99557 1.09628 0.09127 -3.10006 0.04517 -3.09633 3.13785 -0.00365 -0.05041 3.09327 -3.14016 0.00351 -3.13776 0.00587 0.00374 -3.13581 3.14050 -0.00339 -0.00312 3.13618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000041 0.009227 0.002609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.408077e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 4 4 5 6 6 6 6 8 8 8 9 9 10 10 11 11 12 12 7 7 7 5 21 13 7 8 9 10 14 15 16 11 17 12 18 13 19 13 20 1.8626 1.8814 1.88 1.4606 0.9914 1.3352 1.5701 1.5678 1.5256 1.5261 1.1032 1.1033 1.1024 1.3624 1.0955 1.3628 1.0964 1.466 1.0952 1.4672 1.0936 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 4 7 7 7 8 8 9 1 1 1 2 2 3 6 6 6 14 14 15 6 6 11 6 6 12 9 9 13 10 10 13 5 5 11 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 21 13 8 9 10 9 10 10 2 3 6 3 6 6 14 15 16 15 16 16 11 17 17 12 18 18 13 19 19 13 20 20 11 12 12 102.2685 110.6636 109.7713 109.1942 109.1106 108.5895 108.1971 111.9546 107.6119 107.6961 111.2797 106.7104 111.6879 111.6141 111.0172 111.2103 108.1188 108.8438 108.7723 108.8207 123.3082 116.251 120.3869 123.8464 115.823 120.2701 121.701 121.0322 117.2669 121.0884 120.9501 117.9614 115.6291 126.4704 117.9005 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 4 4 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 17 17 6 6 18 18 9 9 19 19 10 10 20 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 5 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 11 12 1 2 3 1 2 3 1 2 3 14 15 16 14 15 16 14 15 16 11 17 11 17 11 17 12 18 12 18 12 18 13 19 13 19 13 20 13 20 5 12 5 12 5 11 5 179.7945 -179.9313 0.0189 -179.8496 -59.5621 59.806 61.2144 -178.498 -59.13 -61.4413 58.8463 178.2143 -60.6982 60.6511 -179.9368 58.6093 179.9585 -60.6293 -179.6701 -58.3208 61.0914 -125.8144 56.8517 114.5171 -62.8168 -4.8771 177.789 126.0382 -56.7916 -114.5723 62.5979 5.0525 -177.7773 2.535 -177.4485 179.763 -0.2205 -2.8355 177.2649 -179.886 0.2143 -179.799 0.2463 0.1852 -179.7695 179.947 -0.1038 -0.1505 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.45069999999993 AuxInfo=1/0/N:8,11,12,9,10,13,6,7,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,12.2/rA:21ClClClON2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s1s2s3s6;s6;s6;s6;s9;s10;s5s11s12;s8;s8;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844668 0.000000 2.844723 2.835949 0.000000 5.584583 6.977288 7.410050 0.000000 4.903820 6.494216 6.444677 1.385646 0.000000 2.729140 2.753096 2.753158 5.046876 4.253699 0.000000 1.758203 1.764995 1.764943 6.027293 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6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97470 1.01045 1.09171 0.89502 1.80009 1.80274 1.78548 0.22705 0.22680 0.22859 0.89520 0.92961 0.70603 0.82745 0.89159 0.53384 0.74385 1.22400 0.97464 1.01050 1.08917 0.89899 1.79717 1.78920 1.80210 0.22742 0.22821 0.22692 0.85671 0.75381 0.92024 0.80044 0.59433 0.88900 0.74385 1.22400 0.97464 1.01050 1.08931 0.89899 1.79397 1.79138 1.80311 0.22774 0.22801 0.22680 0.81545 0.78147 0.93371 0.73071 0.63382 0.91849 1.13245 0.85929 0.95989 0.93403 1.00741 1.08669 1.30558 0.25834 0.35281 0.51143 1.16007 0.82987 0.92077 0.79316 0.95803 0.94291 0.90717 0.13421 0.13903 0.29339 1.17434 0.81390 0.72948 0.47612 0.85412 0.88844 0.85400 0.01028 0.00367 0.00761 1.17461 0.81361 0.71070 0.96588 0.85413 0.79464 0.86036 0.22642 0.23089 0.23666 1.17422 0.81425 0.72362 0.70016 0.92666 0.93976 0.85677 0.20817 0.21653 0.12730 1.17438 0.81401 0.74975 0.48161 0.93610 0.89306 0.77903 0.01714 0.11892 0.19501 1.17441 0.81396 0.75288 0.48889 0.92835 0.90090 0.76923 -0.01578 0.11482 0.20978 1.17440 0.81400 0.75549 0.54260 0.93093 0.90997 0.77450 0.09846 0.11948 0.22007 1.17436 0.81402 0.75226 0.54677 0.94051 0.91385 0.77353 0.09265 0.12295 0.20775 1.17436 0.81403 0.77064 0.37918 0.86884 0.91806 0.80514 -0.00909 -0.03371 0.18703 0.51010 0.25236 0.51032 0.25356 0.50908 0.24341 0.51464 0.22367 0.51459 0.22367 0.51168 0.23704 0.51064 0.22203 0.46891 0.14421 1.3799 0.1903 1.5696 2.0986 -90.4527 -93.6951 -97.0964 -2.6769 -5.4778 -0.8578 3.2954 0.0530 -3.3484 -2.6769 -5.4778 -0.8578 249.8993 23.8317 44.1298 45.5002 0.4472 7.1134 51.1192 5.0598 16.8305 2.2303 -2562.2454 -671.4772 -661.8357 -89.6075 -164.1731 -25.1853 -22.6830 -81.0562 -0.0971 -635.1598 -625.7231 -234.9915 4.4603 -28.6404 -10.3705 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.45069999999993 AuxInfo=1/0/N:8,11,12,9,10,13,6,7,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,12.2/rA:21ClClClON2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s1s2s3s6;s6;s6;s6;s9;s10;s5s11s12;s8;s8;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.021507 0.000000 3.022000 3.017929 0.000000 5.894043 7.166219 7.653463 0.000000 5.218575 6.725826 6.673470 1.460619 0.000000 2.838501 2.861444 2.859006 5.084276 4.301770 0.000000 1.862620 1.881377 1.879981 6.177504 5.433020 1.570055 0.000000 4.244835 3.230362 3.230776 6.019831 5.282066 1.567780 2.566767 0.000000 3.198347 4.221827 3.191706 4.771179 3.632852 1.525628 2.523418 2.512061 0.000000 3.199620 3.189397 4.219249 4.091698 3.716191 1.526113 2.522501 2.506255 2.529331 0.000000 3.830889 5.264609 4.492410 3.660766 2.371722 2.542885 3.640670 3.549805 1.362352 2.859808 0.000000 3.838693 4.489848 5.271804 2.729150 2.502884 2.550135 3.646003 3.549760 2.871729 1.362842 2.512917 0.000000 4.151499 5.432244 5.436944 2.300554 1.335198 2.971134 4.141188 4.016396 2.470626 2.464774 1.465960 1.467224 0.000000 4.565013 3.618849 2.772624 6.866265 5.969817 2.217101 2.824335 1.103181 2.757106 3.478785 3.956957 4.489705 4.732997 0.000000 4.566247 2.774246 3.622098 6.544710 6.003340 2.219632 2.826914 1.103288 3.484563 2.750343 4.486772 3.951187 4.728737 1.794573 0.000000 5.014796 4.216327 4.215043 5.601624 4.896905 2.178999 3.512615 1.102351 2.729090 2.725736 3.426894 3.427611 3.763534 1.793010 1.793639 0.000000 3.575896 4.589871 2.772137 5.751847 4.508149 2.237461 2.820160 2.852979 1.095529 3.522576 2.136845 3.967010 3.467743 2.652057 3.872043 3.173033 0.000000 3.574997 2.760325 4.578574 4.753711 4.630575 2.233578 2.812484 2.838276 3.520382 1.096418 3.955854 2.136797 3.464206 3.856059 2.633671 3.164566 4.427920 0.000000 4.567413 6.249095 5.088753 4.001728 2.555645 3.541304 4.525914 4.427506 2.143324 3.953767 1.095203 3.492695 2.195360 4.660885 5.434855 4.231344 2.481121 5.050087 0.000000 4.574216 5.077466 6.251087 2.388636 2.775726 3.544426 4.526253 4.420430 3.964439 2.141548 3.495940 1.093580 2.203024 5.430879 4.645366 4.226953 5.059905 2.477958 4.382397 0.000000 6.699643 8.130259 8.479347 0.991385 1.931746 5.981910 7.073573 6.906340 5.518888 5.063194 4.298791 3.703748 3.083795 7.707700 7.479169 6.436454 6.432225 5.744836 4.420790 3.366727 0.000000 0.9908900 0.3258007 0.3184576 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= 164 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 5671 NPrTT= 27322 LenC2= 5081 LenP2D= 16390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.03D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1818.65232905464 -1818.65982050144 -0.007491446797 -1818.79672396815 -0.136903466717 -1818.72376924755 0.072954720603 -1818.85076804936 -0.126998801811 -1818.86939613208 -0.018628082719 -1818.87040927547 -0.001013143386 -1818.87060801344 -0.000198737974 -1818.87061638592 -0.000008372477 -1818.87069040693 -0.000074021015 -1818.87068961722 0.000000789715 -1818.87069089115 -0.000001273936 -1818.87069092599 -0.000000034840 -1818.87069094363 -0.000000017641 -1818.87069094503 -0.000000001402 -1818.87069094519 -0.000000000157 -1818.87069094523 -0.000000000034 -1818.87069094524 -0.000000000018 -1818.87069095 18 1.813814410939e+03 -6.617711747393e+03 1.827786479309e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.42877640e-01 7.48801137e-02 6.17539547e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.024364787 -0.008155582 -0.046715187 -0.026255999 -0.044568196 0.017111596 -0.033078247 0.042871678 -0.001539359 0.040732903 -0.024643274 -0.003721347 0.000439178 0.039616208 -0.009229304 0.003572305 0.000119734 -0.001835873 0.018365060 0.005421255 0.017951472 -0.004069784 0.002288844 0.014276302 -0.017768639 0.001109835 0.006314279 -0.017751822 0.001452296 0.006169455 0.030025069 -0.004233230 -0.004667390 0.032615993 0.000989261 -0.006245414 -0.030382757 -0.000512343 0.006194759 -0.002380626 0.003824408 -0.002179306 -0.001893577 -0.004727499 -0.000047555 0.004252497 0.000261637 -0.000651168 -0.000419114 0.002697997 -0.000329853 -0.000268174 -0.002947183 0.000944253 0.000036535 0.001136969 0.000144624 -0.001747818 -0.002097737 0.001315111 -0.018387770 -0.009905078 0.006739904 0.046715187 0.016860345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1818.89342973418 -1818.89344219523 -0.000012461055 -1818.89343908472 0.000003110512 -1818.89344276878 -0.000003684064 -1818.89344297731 -0.000000208528 -1818.89344300122 -0.000000023912 -1818.89344300408 -0.000000002859 -1818.89344300440 -0.000000000323 -1818.89344300443 -0.000000000025 -1818.89344300443 0.000000000001 -1818.89344300 10 1.812877393302e+03 -6.546223360208e+03 1.792616433375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247732. IVT= 107332 IEndB= 107332 NGot= 939524096 MDV= 833776385 LenX= 833776385 LenY= 833747044 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.725054 -100.724919 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0.553042 0.555321 0.573613 0.582420 0.598567 0.605409 0.619460 0.627424 0.643873 0.657658 0.669351 0.676466 0.691973 0.695221 0.714350 0.746970 0.757208 0.763544 0.790046 0.839243 0.857395 0.886203 0.902543 0.913138 0.972053 0.975916 1.005419 1.010723 1.025439 1.061020 1.110387 1.127818 1.150477 1.173496 1.240644 1.283692 1.320715 1.415752 1.471753 1.578166 5.855108 5.857463 5.870602 5.885564 5.904220 5.907058 5.908078 5.908621 5.917405 8.592772 8.728445 8.756178 22.311000 22.444507 22.521298 22.566994 22.592095 22.644437 22.692725 22.743156 31.487220 41.425271 217.471366 217.612391 217.646222 137.016878 137.016878 137.016888 29.118376 22.047836 15.962259 15.958923 15.953834 15.954913 15.954875 15.954778 15.954454 15.956159 21.398144 21.398143 21.398264 20.478651 20.478683 20.478366 20.497621 20.497805 20.497595 20.497796 20.497908 20.498257 2.495365 2.081428 1.975928 1.883124 3.129207 3.127281 1.660831 1.757932 1.688133 2.091188 1.436848 1.766640 1.586244 1.532752 1.671290 1.744996 1.514216 1.754553 1.629886 1.285444 1.726235 1.435233 1.268717 1.347258 1.554653 1.456120 2.296374 2.272272 1.915107 2.044712 2.396470 2.486234 2.541260 1.390105 2.133268 1.877112 2.331171 2.491855 2.047166 2.594326 2.018908 2.556337 1.794070 1.979740 1.261589 1.360535 1.276828 1.426729 1.361081 1.795049 1.472371 1.371377 1.351022 1.431415 1.134510 1.157587 1.148689 1.316483 1.499189 1.995456 1.564250 1.790158 1.470681 2.026528 1.512034 2.079872 2.104159 2.278297 1.871192 1.743001 1.663704 1.840363 2.107212 2.147195 1.772752 2.246059 1.603260 2.571326 2.161532 2.358743 2.650639 2.264367 2.620734 2.909912 2.613793 2.506834 2.595990 2.395825 2.705542 2.686369 2.495277 2.522702 2.949789 3.091900 2.754629 3.192678 3.115994 2.522553 3.022252 3.042161 3.180716 3.217036 3.217935 2.986188 3.180715 3.179957 3.316267 3.084262 3.187806 3.124218 2.919021 2.851323 3.028171 2.765598 2.753783 3.125919 2.791629 4.214252 3.149668 4.513165 16.525455 16.525494 16.550568 16.523464 16.570263 16.562247 16.531933 16.526667 16.509129 34.770881 34.799262 34.821480 57.408127 57.398621 57.398095 57.394413 57.398671 57.395231 57.405093 57.390412 80.063054 105.853215 561.682742 561.837606 561.873188 1.812877393302D+03 PT1041.500S Sun Dec 3 07:23:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl O N C C C C C C C C H H H H H H H H 0.205800 0.173297 0.174058 -0.407921 -0.078597 0.188051 -0.867898 -0.687434 -0.159012 -0.137432 -0.339893 -0.338641 0.125524 0.237548 0.236123 0.247505 0.261687 0.261740 0.251287 0.267331 0.386876 0.00000 -10.08455 -9.97462 -9.95712 -9.93459 -9.92916 -9.92715 -9.92662 -9.91147 -9.20388 -9.20375 -9.20125 -7.03023 -7.03008 -7.02785 -7.01568 -7.01559 -7.01556 -7.01546 -7.01301 -7.01273 -0.99205 -0.86392 -0.81964 -0.77548 -0.76506 -0.76391 -0.70326 -0.69922 -0.62301 -0.58187 -0.56933 -0.53157 -0.48644 -0.46930 -0.44405 -0.43402 -0.42203 -0.41428 -0.39946 -0.39678 -0.38499 -0.37015 -0.36194 -0.35693 -0.33925 -0.31048 -0.30616 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.72505 -100.72492 -100.72252 -18.81204 -14.05977 -10.08455 -9.97462 -9.95712 -9.93459 -9.92916 -9.92715 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74387 1.22396 0.97498 1.01080 1.09637 0.90485 1.80068 1.80238 1.78350 0.22733 0.22719 0.22918 0.89865 0.92061 0.67465 0.88157 0.91855 0.56084 0.74387 1.22397 0.97492 1.01088 1.09313 0.90965 1.79709 1.78835 1.80126 0.22783 0.22876 0.22738 0.85044 0.73663 0.90484 0.84474 0.64846 0.90553 0.74387 1.22397 0.97492 1.01087 1.09331 0.90947 1.79349 1.79014 1.80306 0.22820 0.22857 0.22717 0.80367 0.75990 0.92861 0.77459 0.67648 0.94582 1.13251 0.85927 0.96368 0.93456 1.01088 1.05532 1.31308 0.26034 0.36643 0.53179 1.16029 0.82968 0.93258 0.84354 0.94994 0.88975 0.89361 0.14666 0.15727 0.29879 1.17439 0.81391 0.73022 0.51298 0.84026 0.88486 0.84918 -0.00028 0.01360 0.01811 1.17504 0.81350 0.72495 0.96934 0.80511 0.72664 0.79287 0.18912 0.21496 0.19961 1.17427 0.81425 0.72534 0.70891 0.92904 0.93912 0.83074 0.20398 0.21294 0.11752 1.17443 0.81404 0.75166 0.50167 0.92758 0.88821 0.76889 0.01994 0.11272 0.20554 1.17445 0.81398 0.75463 0.51021 0.91980 0.90062 0.75381 -0.01790 0.11150 0.21902 1.17441 0.81403 0.75581 0.54832 0.92479 0.91420 0.76935 0.08934 0.11580 0.22687 1.17438 0.81405 0.75339 0.55452 0.93390 0.91663 0.76531 0.07444 0.11727 0.21625 1.17439 0.81401 0.77402 0.38166 0.86804 0.92069 0.79255 -0.03416 -0.04812 0.19197 0.50733 0.25519 0.50746 0.25613 0.50770 0.24866 0.51223 0.22806 0.51204 0.23018 0.51039 0.23704 0.50886 0.21548 0.48320 0.13892 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl O N C C C C C C C C H H H H H H H H 0.120040 0.082274 0.083890 -0.427844 -0.102105 0.162772 -0.611138 -0.656099 -0.164682 -0.140129 -0.332916 -0.320136 0.164949 0.237474 0.236411 0.243641 0.259709 0.257774 0.252570 0.275663 0.377880 0.00000 5.55980253e-01 1.26479130e-01 7.10666498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4132 0.3215 1.8063 2.3159 -93.7970 -93.4816 -97.5527 -2.8282 -4.7998 -0.9731 1.1468 1.4622 -2.6089 -2.8282 -4.7998 -0.9731 265.1407 23.5631 41.7034 51.8205 -0.3881 12.0702 55.5155 4.9823 16.0577 1.8006 -2826.8480 -711.2125 -683.3197 -109.5841 -157.6597 -33.9582 -21.3251 -97.2834 2.9124 -679.5810 -677.4471 -246.7475 3.1737 -36.6659 -11.0159 0 -1818.893443 3.795E-9 6.833E-5 0.8526006,1.0870775,-1.9396781,-2.1026626,-3.5685499,-0.7234583 C01 [X(C8H8Cl3N1O1)] 0.5559803 0.1264791 0.7106665 @ 0.000068919 -0.000003708 -0.000048950 0.000013775 0.000013764 0.000016746 0.000032239 0.000016158 0.000001953 0.000077007 0.000218670 -0.000064909 0.000091953 -0.000202724 0.000041071 0.000043569 0.000011126 0.000033248 -0.000310494 -0.000039181 -0.000091419 0.000054474 0.000018985 0.000057224 -0.000023111 -0.000006449 0.000028250 -0.000034153 0.000020881 0.000015567 0.000077868 -0.000038180 -0.000005371 0.000094050 -0.000019213 -0.000001495 -0.000097641 0.000112215 0.000010467 -0.000004055 0.000017127 0.000005764 -0.000019707 -0.000013711 0.000010740 0.000020262 -0.000002432 0.000004033 -0.000008118 0.000020548 -0.000018027 -0.000000382 -0.000022163 -0.000016886 0.000008449 0.000000906 0.000002619 -0.000014780 -0.000008326 0.000000547 -0.000070122 -0.000094295 0.000018826 232.45069999999993 AuxInfo=1/0/N:8,11,12,9,10,13,6,7,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,12.2/rA:21ClClClON2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s1s2s3s6;s6;s6;s6;s9;s10;s5s11s12;s8;s8;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000223663 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.45069999999993 0 1 AuxInfo=1/0/N:8,11,12,9,10,13,6,7,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,12.2/rA:21ClClClON2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s1s2s3s6;s6;s6;s6;s9;s10;s5s11s12;s8;s8;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31332.inp" -scrdir="/scratch/" chk=000223663-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 000223663 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000356 0.000076 0.019271 0.004745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.532141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1121.8360595865 170 380 170 61 61 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 21 21 21 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 0 232.45069999999993 AuxInfo=1/0/N:8,11,12,9,10,13,6,7,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,12.2/rA:21ClClClON2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s1s2s3s6;s6;s6;s6;s9;s10;s5s11s12;s8;s8;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.021507 0.000000 3.022001 3.017929 0.000000 5.894043 7.166219 7.653463 0.000000 5.218574 6.725825 6.673470 1.460620 0.000000 2.838501 2.861444 2.859007 5.084276 4.301769 0.000000 1.862620 1.881377 1.879981 6.177505 5.433020 1.570055 0.000000 4.244835 3.230362 3.230776 6.019832 5.282066 1.567780 2.566767 0.000000 3.198347 4.221827 3.191706 4.771180 3.632851 1.525628 2.523418 2.512061 0.000000 3.199620 3.189396 4.219249 4.091699 3.716191 1.526113 2.522502 2.506255 2.529331 0.000000 3.830889 5.264609 4.492410 3.660766 2.371721 2.542885 3.640670 3.549806 1.362352 2.859809 0.000000 3.838693 4.489848 5.271804 2.729150 2.502884 2.550134 3.646004 3.549760 2.871729 1.362843 2.512918 0.000000 4.151499 5.432243 5.436944 2.300555 1.335198 2.971133 4.141188 4.016396 2.470626 2.464774 1.465960 1.467224 0.000000 4.565013 3.618849 2.772624 6.866265 5.969817 2.217101 2.824335 1.103181 2.757107 3.478785 3.956957 4.489704 4.732996 0.000000 4.566247 2.774245 3.622098 6.544710 6.003340 2.219633 2.826913 1.103289 3.484563 2.750343 4.486773 3.951187 4.728737 1.794573 0.000000 5.014796 4.216327 4.215044 5.601624 4.896904 2.179000 3.512615 1.102352 2.729091 2.725736 3.426895 3.427612 3.763533 1.793010 1.793640 0.000000 3.575896 4.589871 2.772137 5.751848 4.508149 2.237461 2.820160 2.852978 1.095530 3.522577 2.136846 3.967010 3.467743 2.652056 3.872043 3.173033 0.000000 3.574997 2.760325 4.578574 4.753711 4.630575 2.233577 2.812485 2.838277 3.520382 1.096418 3.955854 2.136797 3.464205 3.856059 2.633671 3.164566 4.427920 0.000000 4.567413 6.249095 5.088754 4.001728 2.555644 3.541304 4.525914 4.427506 2.143324 3.953768 1.095203 3.492695 2.195360 4.660885 5.434856 4.231344 2.481122 5.050087 0.000000 4.574216 5.077466 6.251088 2.388636 2.775726 3.544426 4.526254 4.420431 3.964439 2.141549 3.495940 1.093580 2.203024 5.430879 4.645366 4.226954 5.059906 2.477958 4.382398 0.000000 6.699643 8.130259 8.479347 0.991384 1.931746 5.981909 7.073572 6.906339 5.518887 5.063194 4.298790 3.703748 3.083795 7.707699 7.479169 6.436454 6.432225 5.744836 4.420790 3.366727 0.000000 C8H8Cl3NO 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 0 232.45069999999993 AuxInfo=1/0/N:8,11,12,9,10,13,6,7,1,2,3,5,4/E:(2,3)(4,5)(9,10,11)/CRV:2.3,3.3,4.3,5.3,6.3,12.2/rA:21ClClClON2CCCC3C3C3C3C3HHHHHHHH/rB:;;;s4;;s1s2s3s6;s6;s6;s6;s9;s10;s5s11s12;s8;s8;s8;s9;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.9908899 0.3258007 0.3184576 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= 5671 NPrTT= 27322 LenC2= 5081 LenP2D= 16390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.03D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 165 165 165 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1818.67848641586 -1818.19043270525 0.488053710605 -1818.73091094353 -0.540478238281 -1818.69159107856 0.039319864970 -1818.84100469192 -0.149413613357 -1818.88768730552 -0.046682613598 -1818.89220722726 -0.004519921747 -1818.89324836251 -0.001041135241 -1818.89331765118 -0.000069288671 -1818.89332452339 -0.000006872209 -1818.89332585773 -0.000001334345 -1818.89344098880 -0.000115131072 -1818.89344120611 -0.000000217305 -1818.89344090104 0.000000305065 -1818.89344124665 -0.000000345604 -1818.89344126731 -0.000000020661 -1818.89344127049 -0.000000003185 -1818.89344127055 -0.000000000058 -1818.89344127058 -0.000000000029 -1818.89344127061 -0.000000000030 -1818.89344127 20 1.812877275952e+03 -6.546222997218e+03 1.792616220409e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248008. IVT= 107608 IEndB= 107608 NGot= 939524096 MDV= 833776109 LenX= 833776109 LenY= 833746768 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= 14535 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108146874. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.01D-14 1.52D-09 XBig12= 7.83D+02 2.27D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.01D-14 1.52D-09 XBig12= 3.57D+02 4.90D+00. 63 vectors produced by pass 2 Test12= 1.01D-14 1.52D-09 XBig12= 1.91D+00 2.93D-01. 63 vectors produced by pass 3 Test12= 1.01D-14 1.52D-09 XBig12= 2.99D-03 7.06D-03. 52 vectors produced by pass 4 Test12= 1.01D-14 1.52D-09 XBig12= 9.09D-07 9.63D-05. 8 vectors produced by pass 5 Test12= 1.01D-14 1.52D-09 XBig12= 6.57D-11 7.54D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.52D-09 XBig12= 6.23D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 315 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.124 7.268 112.858 -22.523 4.618 92.634 467.900 20.819 217.146 -82.855 13.565 165.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT933S Sun Dec 3 07:29:40 2017 -100.72506 -100.72492 -100.72253 -18.81204 -14.05977 -10.08455 -9.97462 -9.95711 -9.93459 -9.92915 -9.92714 -9.92661 -9.91147 -9.20389 -9.20375 -9.20127 -7.03023 -7.03008 -7.02786 -7.01569 -7.01560 -7.01557 -7.01547 -7.01302 -7.01274 -0.99205 -0.86392 -0.81964 -0.77548 -0.76506 -0.76391 -0.70326 -0.69922 -0.62301 -0.58187 -0.56933 -0.53157 -0.48644 -0.46930 -0.44405 -0.43402 -0.42203 -0.41428 -0.39946 -0.39678 -0.38499 -0.37015 -0.36194 -0.35692 -0.33925 -0.31048 -0.30616 -0.30494 -0.29828 -0.29044 -0.28212 -0.27642 -0.26877 -0.25160 -0.24050 -0.20744 -0.10772 -0.08488 -0.06565 -0.04592 -0.03264 0.01535 0.05048 0.06665 0.08604 0.11010 0.11949 0.13387 0.13778 0.14311 0.15147 0.16105 0.16821 0.17877 0.20219 0.21023 0.22513 0.22946 0.27282 0.28721 0.30258 0.30492 0.32026 0.32249 0.34242 0.35317 0.36213 0.37042 0.37471 0.37866 0.41066 0.42270 0.42860 0.43032 0.44239 0.45058 0.45825 0.46638 0.48130 0.51517 0.55304 0.55532 0.57360 0.58242 0.59856 0.60541 0.61946 0.62743 0.64388 0.65767 0.66935 0.67647 0.69197 0.69522 0.71433 0.74696 0.75719 0.76353 0.79004 0.83924 0.85740 0.88620 0.90254 0.91314 0.97205 0.97591 1.00542 1.01074 1.02544 1.06102 1.11039 1.12782 1.15048 1.17350 1.24064 1.28369 1.32072 1.41577 1.47176 1.57817 5.85512 5.85746 5.87059 5.88556 5.90421 5.90706 5.90807 5.90862 5.91741 8.59276 8.72844 8.75617 22.31100 22.44451 22.52130 22.56700 22.59210 22.64444 22.69273 22.74316 31.48722 41.42527 217.47136 217.61239 217.64621 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 Cl Cl Cl O N C C C C C C C C H H H H H H H H 0.120032 0.082250 0.083900 -0.427855 -0.102112 0.162716 -0.611098 -0.656094 -0.164680 -0.140064 -0.332924 -0.320116 0.164955 0.237474 0.236407 0.243640 0.259708 0.257755 0.252580 0.275644 0.377883 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O N C C C C C C C C 0.120032 0.082250 0.083900 -0.049972 -0.102112 0.162716 -0.611098 0.061427 0.095028 0.117690 -0.080344 -0.044473 0.164955 0.00000 -5.92853050e-01 1.25633923e-01 -6.80402746e-01 1.99124219e+02 7.26846321e+00 1.12858339e+02 -2.25234629e+01 4.61798166e+00 9.26335063e+01 -8.0383 -2.9397 -0.0024 -0.0024 -0.0023 8.5166 36.4639 60.7470 133.7890 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 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