Gaussian 09 GINC-KIMIK2065 CBGUSER 000282551 EM64L-G09RevD.01 30-Mar-2018 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 195.00169999999991 0 1 AuxInfo=1/0/N:10,8,9,5,11,6,4,7,12,1,2,3/E:(10,11)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3CC3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s6;s4;s1s2s11;s5;s5;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3344.inp" -scrdir="/scratch/" chk=000282551.chk nprocshared=4 mem=3GB #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 000282551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 7 5 6 11 7 13 14 8 10 9 9 15 16 17 18 19 12 20 1.7186 1.7001 1.2131 1.4955 1.3631 1.4658 1.5183 1.1176 1.1176 1.4657 1.4952 1.4776 1.3418 1.0939 1.0908 1.1003 1.1015 1.1003 1.3369 1.1109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 7 7 13 4 4 8 3 3 5 6 6 9 7 7 8 6 6 6 17 17 18 4 4 12 1 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 11 11 7 13 14 13 14 14 8 10 10 5 9 9 9 15 15 8 16 16 17 18 19 18 19 19 12 20 20 2 11 11 121.0395 118.5733 120.3872 117.1793 110.0162 110.0185 107.0168 107.0219 104.8346 120.6584 124.4842 114.8574 120.2672 122.4307 117.302 122.3612 116.6253 121.0134 121.4595 115.376 123.1645 111.1668 113.2373 111.1694 106.7562 107.4379 106.7554 130.2651 112.9576 116.7773 111.1934 120.6622 128.1444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 11 11 11 5 5 11 11 5 5 6 6 4 4 13 13 14 14 4 4 10 10 4 4 4 8 8 8 3 3 5 5 6 6 15 15 4 4 20 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 5 5 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 12 12 12 12 7 13 14 7 13 14 8 10 8 10 12 20 12 20 3 9 3 9 3 9 9 15 9 15 17 18 19 17 18 19 8 16 8 16 7 16 7 16 1 2 1 2 -0.0218 122.47 -122.5226 179.9732 -57.5349 57.4725 0.0037 -179.9976 -179.9913 0.0074 0.0283 -179.9641 -179.9766 0.031 -179.9736 0.0279 56.0026 -123.9959 -55.9424 124.0591 0.0088 -179.9939 -179.99 0.0073 120.1473 -0.032 -120.2121 -59.8539 179.9667 59.7867 179.9843 -0.0145 -0.0172 179.984 -0.0013 179.9974 -179.9986 0.0001 -179.9857 -0.0029 0.0065 179.9893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4233 LenP2D= 14219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 5.25D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00697 0.00784 0.00830 0.01218 0.01326 0.01396 0.01676 0.01871 0.02037 0.02047 0.02273 0.02923 0.02923 0.03885 0.06478 0.06811 0.07417 0.11007 0.12005 0.13490 0.15937 0.16000 0.16001 0.16003 0.16284 0.21068 0.22534 0.23299 0.24099 0.24630 0.24793 0.25001 0.28255 0.29925 0.30240 0.31799 0.31806 0.32170 0.32681 0.33099 0.33559 0.33646 0.33689 0.33932 0.34364 0.34689 0.34846 0.36105 0.39688 0.50720 0.55290 0.60623 0.64917 0.90890 RFO step: Lambda=-8.95125837D-06 EMin= 6.97226407D-03 1 2 3 0.00192023 0.00000199 0.00000000 0.00000140 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.43282 3.40519 2.40363 2.87606 2.64023 2.75953 2.89940 2.09383 2.09380 2.76410 2.87385 2.76898 2.60190 2.07657 2.06952 2.09169 2.07784 2.09168 2.58072 2.06975 2.08983 2.09809 2.09526 2.06997 1.91882 1.91891 1.86305 1.86312 1.81173 2.08303 2.20432 1.99584 2.09967 2.13843 2.04508 2.17614 2.03221 2.07483 2.10232 2.04895 2.13192 1.92230 2.00462 1.92230 1.87291 1.86266 1.87291 2.31225 2.01708 1.95386 1.96053 2.09136 2.23129 -0.00032 2.14911 -2.14993 3.14127 -0.99248 0.99166 0.00002 -3.14152 -3.14157 0.00007 0.00034 -3.14125 -3.14125 0.00034 -3.14122 0.00046 0.96506 -2.17645 -0.96412 2.17756 0.00014 -3.14150 -3.14150 0.00005 2.11607 -0.00059 -2.11727 -1.02547 3.14105 1.02437 3.14136 -0.00013 -0.00032 3.14137 0.00002 3.14151 -3.14152 -0.00003 -3.14155 0.00008 0.00004 -3.14151 -0.00074 -0.00024 -0.00023 0.00002 -0.00072 -0.00020 -0.00014 0.00005 0.00005 0.00009 -0.00015 0.00005 0.00025 -0.00007 -0.00005 -0.00003 0.00017 -0.00003 -0.00046 0.00024 0.00021 0.00009 -0.00030 -0.00009 0.00004 0.00004 0.00002 0.00003 -0.00004 0.00008 -0.00080 0.00072 -0.00001 0.00002 -0.00002 -0.00018 0.00011 0.00007 0.00000 0.00007 -0.00007 0.00009 -0.00024 0.00009 0.00004 -0.00002 0.00004 -0.00049 0.00013 0.00036 -0.00013 0.00019 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 0.00012 0.00007 0.00005 -0.00012 -0.00009 0.00010 -0.00002 -0.00002 0.00003 -0.00002 0.00006 0.00005 0.00001 0.00003 0.00003 0.00008 0.00003 0.00009 0.00004 0.00005 0.00033 -0.00038 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00022 0.00021 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00004 -0.00009 -0.00004 0.00008 0.00003 0.00008 0.00018 -0.00014 -0.00004 0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00263 -0.00086 -0.00043 0.00001 -0.00075 0.00018 -0.00067 0.00016 0.00016 0.00022 -0.00021 0.00004 0.00034 -0.00022 -0.00020 -0.00017 0.00014 -0.00017 -0.00084 0.00044 0.00023 -0.00036 0.00013 -0.00010 0.00032 0.00032 -0.00009 -0.00008 -0.00045 0.00023 -0.00206 0.00183 -0.00002 0.00002 0.00001 -0.00065 0.00047 0.00017 0.00027 0.00027 -0.00054 0.00078 -0.00110 0.00078 -0.00025 0.00007 -0.00025 -0.00186 0.00057 0.00129 -0.00079 0.00052 0.00027 0.00008 0.00016 -0.00002 0.00009 0.00017 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00006 -0.00008 -0.00005 -0.00007 0.00006 -0.00012 -0.00023 -0.00041 0.00035 0.00018 -0.00003 -0.00003 -0.00003 -0.00003 -0.00051 0.00000 0.00052 -0.00051 0.00000 0.00052 -0.00009 -0.00009 0.00010 0.00009 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00244 -0.00074 -0.00036 0.00006 -0.00087 0.00009 -0.00057 0.00013 0.00013 0.00024 -0.00023 0.00009 0.00039 -0.00021 -0.00017 -0.00014 0.00022 -0.00014 -0.00075 0.00048 0.00028 -0.00002 -0.00025 -0.00013 0.00033 0.00033 -0.00007 -0.00006 -0.00046 0.00024 -0.00228 0.00204 -0.00001 0.00001 0.00000 -0.00063 0.00046 0.00017 0.00025 0.00029 -0.00054 0.00074 -0.00119 0.00074 -0.00017 0.00010 -0.00018 -0.00168 0.00043 0.00125 -0.00073 0.00047 0.00026 0.00008 0.00017 -0.00002 0.00009 0.00018 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00008 -0.00005 -0.00007 0.00006 -0.00012 -0.00023 -0.00041 0.00035 0.00017 -0.00003 -0.00003 -0.00003 -0.00004 -0.00051 0.00000 0.00051 -0.00051 0.00000 0.00052 -0.00009 -0.00009 0.00010 0.00009 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 3.43039 3.40445 2.40327 2.87612 2.63936 2.75962 2.89883 2.09396 2.09394 2.76434 2.87363 2.76907 2.60229 2.07637 2.06934 2.09155 2.07806 2.09154 2.57997 2.07023 2.09011 2.09806 2.09501 2.06984 1.91915 1.91924 1.86297 1.86305 1.81127 2.08326 2.20204 1.99788 2.09967 2.13844 2.04508 2.17551 2.03268 2.07499 2.10256 2.04924 2.13138 1.92305 2.00343 1.92304 1.87273 1.86276 1.87274 2.31058 2.01750 1.95511 1.95980 2.09183 2.23155 -0.00024 2.14927 -2.14995 3.14136 -0.99231 0.99165 0.00002 -3.14152 -3.14158 0.00006 0.00027 -3.14133 -3.14131 0.00027 -3.14116 0.00034 0.96483 -2.17686 -0.96377 2.17773 0.00011 -3.14153 -3.14152 0.00001 2.11556 -0.00059 -2.11675 -1.02598 3.14105 1.02489 3.14128 -0.00023 -0.00022 3.14146 0.00000 3.14150 -3.14154 -0.00004 -3.14156 0.00008 0.00005 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000800 0.000194 0.007174 0.001920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.605103e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 10 11 11 12 12 7 5 6 11 7 13 14 8 10 9 9 15 16 17 18 19 12 20 1.8166 1.8019 1.2719 1.5219 1.3971 1.4603 1.5343 1.108 1.108 1.4627 1.5208 1.4653 1.3769 1.0989 1.0951 1.1069 1.0995 1.1069 1.3657 1.0953 -DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0002|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0002 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 5 5 6 4 4 4 7 7 13 4 4 8 3 3 5 6 6 9 7 7 8 6 6 6 17 17 18 4 4 12 1 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 6 11 11 7 13 14 13 14 14 8 10 10 5 9 9 9 15 15 8 16 16 17 18 19 18 19 19 12 20 20 2 11 11 119.7387 120.2116 120.0497 118.6005 109.9404 109.9457 106.7446 106.7487 103.8045 119.3486 126.2981 114.3533 120.3025 122.523 117.1745 124.6839 116.4373 118.8788 120.4538 117.3965 122.1497 110.1399 114.8563 110.1398 107.3097 106.7226 107.3101 132.4823 115.57 111.9477 112.3303 119.8259 127.8438 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 = -0.0008|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001 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 6 6 6 11 11 11 5 5 11 11 5 5 6 6 4 4 13 13 14 14 4 4 10 10 4 4 4 8 8 8 3 3 5 5 6 6 15 15 4 4 20 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 5 5 5 5 5 5 6 6 6 6 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 12 12 12 7 13 14 7 13 14 8 10 8 10 12 20 12 20 3 9 3 9 3 9 9 15 9 15 17 18 19 17 18 19 8 16 8 16 7 16 7 16 1 2 1 -0.0184 123.1348 -123.182 179.9816 -56.8652 56.818 0.0014 -179.9959 -179.9986 0.0041 0.0194 -179.9805 -179.9806 0.0196 -179.9785 0.0266 55.2936 -124.7013 -55.2399 124.7652 0.008 -179.9946 -179.9945 0.0029 121.2422 -0.034 -121.3105 -58.7552 179.9687 58.6921 179.9868 -0.0076 -0.0184 179.9872 0.0012 179.9954 -179.9961 -0.002 -179.9975 0.0047 0.0024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 195.00169999999991 AuxInfo=1/0/N:10,8,9,5,11,6,4,7,12,1,2,3/E:(10,11)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3CC3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s6;s4;s1s2s11;s5;s5;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.820747 0.000000 7.071985 4.872726 0.000000 4.090718 3.341523 3.683355 0.000000 4.775030 3.031897 2.373478 1.495474 0.000000 5.085886 4.699039 4.110631 1.363050 2.489270 0.000000 6.281029 4.450401 1.213083 2.572135 1.518279 2.897584 0.000000 6.469823 5.668511 3.564069 2.458337 2.881594 1.465651 2.460373 0.000000 6.947753 5.584458 2.361666 2.879185 2.558628 2.460485 1.477620 1.341836 0.000000 5.223487 5.600921 5.597869 2.530077 3.899207 1.495195 4.385294 2.495222 3.756360 0.000000 2.661657 2.735943 4.912133 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0.00582 0.00000 -0.00002 0.00000 -0.00015 -0.00007 -0.00034 0.00006 -0.00038 -0.00015 -0.00008 -0.00001 -0.00004 0.00008 -0.00042 0.00006 -0.00007 0.00000 0.00005 0.00000 0.00003 0.00015 0.01904 0.02490 -0.01896 0.06158 0.01114 0.06581 0.01307 -0.03544 -0.03507 -0.13620 -0.10629 -0.01585 -0.00844 -0.04635 -0.00012 -0.10624 0.00006 -0.00001 0.14455 0.08896 -0.05124 0.01722 0.00012 0.10438 -0.01177 0.00004 -0.00004 0.05298 -0.00005 -0.00007 -0.02003 0.00003 -0.00001 0.00792 0.00014 0.14103 -0.00002 -0.00514 0.01919 -0.03477 0.03677 0.01404 -0.01370 -0.04373 -0.01859 -0.01406 0.00014 0.00012 -0.02363 0.00060 -0.05445 0.04472 -0.00035 0.05060 -0.01976 -0.00047 -0.12722 0.15403 0.00259 0.00009 0.04569 -0.03570 -0.00020 -0.04112 0.14170 0.00017 0.05589 -0.04328 -0.00033 -0.03821 -0.00006 0.01550 0.01559 0.06625 0.00022 0.00282 0.00070 0.02507 0.03173 0.02145 -0.04683 0.00020 0.07956 -0.03262 0.01164 0.11290 0.02181 0.04144 -0.01300 -0.01873 -0.00001 0.04804 0.07998 -0.04271 -0.15454 0.06252 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-0.65440 -0.00248 -0.25309 1.15095 0.00181 -0.44198 0.31458 0.00040 -0.66369 0.00121 1.70754 0.51554 1.29341 -0.00173 -0.18313 0.29221 -0.23440 -0.42576 -0.83823 -0.71752 0.00350 -0.35008 -2.10373 0.13874 1.33206 -0.94181 -0.30588 0.30314 -0.44712 -0.00069 0.50623 -1.37564 0.28625 -0.08681 0.37279 -0.14007 -1.51194 -1.05761 0.00440 0.43180 -0.00347 -0.58916 -0.01095 -1.78635 -0.21072 -0.08228 5.04804 1.18984 -0.48015 0.16284 0.00010 0.10431 -0.00026 0.01133 0.11952 0.03074 -0.08278 0.51208 -0.13808 0.01500 0.07853 0.03627 0.05560 0.05083 0.05874 -0.04729 0.05368 0.02390 -0.01530 0.10904 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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 0.74383 1.22402 0.97455 1.01003 1.09286 0.91193 1.78496 1.80131 1.80234 0.22816 0.22685 0.22751 0.70402 0.91149 0.91669 0.53910 0.86984 0.95225 0.74384 1.22401 0.97487 1.00878 1.09946 0.90692 1.80425 1.78257 1.80195 0.22619 0.22821 0.22729 0.95326 0.67518 0.91431 0.90856 0.48682 0.93737 1.13244 0.85922 0.97357 0.83799 1.31675 1.12416 0.96599 0.39389 0.23081 0.34088 1.17435 0.81383 0.75463 0.39167 0.90128 0.92081 0.77735 -0.09910 -0.23201 0.19514 1.17418 0.81409 0.72278 0.67166 0.89921 0.89471 0.92535 0.18831 0.13095 0.23444 1.17434 0.81389 0.75112 0.42266 0.91175 0.91321 0.77612 -0.07612 -0.10964 0.22614 1.17454 0.81384 0.79157 0.33376 0.92277 0.88998 0.69300 0.09553 0.04912 0.16025 1.17443 0.81392 0.76045 0.53822 0.92010 0.96290 0.72448 0.02398 0.07904 0.22453 1.17439 0.81398 0.75591 0.54090 0.94179 0.92451 0.75717 0.18140 0.03390 0.23871 1.17415 0.81428 0.72287 0.72849 0.93440 0.88586 0.93042 0.23086 0.14885 0.22752 1.17431 0.81401 0.74770 0.43141 0.91145 0.93208 0.79628 -0.08098 0.04893 0.21856 1.17428 0.81395 0.73778 0.83228 0.87356 0.82882 0.91425 0.09848 0.01800 0.29006 0.49652 0.23329 0.49653 0.23329 0.51666 0.24943 0.51238 0.22653 0.50920 0.24996 0.51639 0.26852 0.50921 0.24998 0.50480 0.28693 -0.4069 -4.3706 -0.0011 4.3895 -88.7275 -85.6479 -84.2548 -9.5226 -0.0046 -0.0046 -2.5174 0.5622 1.9553 -9.5226 -0.0046 -0.0046 151.7303 -50.0157 -0.0067 23.3920 -33.2484 -0.0042 43.7487 0.3329 -0.0119 -0.0068 -2962.1953 -1218.5580 -101.2726 -0.1847 -0.0847 -41.9641 0.0016 -0.0462 0.0449 -737.4637 -526.4071 -209.2947 -0.0172 -0.0443 16.6156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:10,8,9,5,11,6,4,7,12,1,2,3/E:(10,11)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3CC3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s6;s4;s1s2s11;s5;s5;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.005721 0.000000 7.336908 5.070131 0.000000 4.199443 3.474667 3.789876 0.000000 4.971262 3.202091 2.437471 1.521943 0.000000 5.184073 4.864972 4.224334 1.397150 2.525451 0.000000 6.488509 4.632790 1.271945 2.627929 1.534296 2.952499 0.000000 6.568846 5.813331 3.634575 2.468755 2.869381 1.462699 2.467372 0.000000 7.117400 5.757029 2.401864 2.932228 2.560196 2.515415 1.465282 1.376867 0.000000 5.322600 5.806333 5.731667 2.603929 3.975563 1.520779 4.460460 2.507350 3.820283 0.000000 2.762738 2.851590 5.017496 1.460281 2.585614 2.475429 3.969173 3.813405 4.392369 3.028911 0.000000 1.816572 1.801949 5.520768 2.586722 3.163467 3.796450 4.689609 5.048686 5.418482 4.374946 1.365660 0.000000 4.882188 2.821533 2.689128 2.166610 1.108005 3.265109 2.135721 3.657525 3.280834 4.628996 2.860364 3.116334 0.000000 4.881740 2.821404 2.688855 2.166668 1.107992 3.265424 2.135766 3.658010 3.281256 4.629308 2.860127 3.116005 1.743899 0.000000 7.362867 6.857773 4.531641 3.435130 3.967780 2.185917 3.460634 1.098875 2.136521 2.610114 4.659542 5.962625 4.731685 4.732242 0.000000 8.210793 6.746290 2.654942 4.027280 3.548414 3.511697 2.196171 2.167919 1.095142 4.673039 5.487324 6.501340 4.183831 4.184272 2.490585 0.000000 6.006643 6.519592 6.141250 3.317989 4.582421 2.167282 4.898532 2.773866 4.094945 1.106875 3.794526 5.111862 5.096085 5.391912 2.602449 4.819299 0.000000 4.511697 5.513797 6.373951 2.812990 4.322281 2.219807 5.112994 3.481101 4.708569 1.099547 2.663865 3.883396 4.865201 4.865188 3.701460 5.640770 1.777194 0.000000 6.007523 6.520543 6.140964 3.318344 4.582674 2.167277 4.898338 2.773393 4.094517 1.106870 3.795167 5.112708 5.391862 5.096989 2.601661 4.818703 1.776341 1.777193 0.000000 2.736456 3.774331 5.934008 2.170870 3.548040 2.641929 4.798159 4.100279 4.954469 2.587835 1.095267 2.045177 3.874457 3.874172 4.745857 6.027458 3.335698 1.879829 3.336225 0.000000 1.0696146 0.4101301 0.2975473 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 22852 LenC2= 4213 LenP2D= 14067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.04D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1341.97814841495 -1341.21337102711 0.764777387834 -1341.97110258243 -0.757731555314 -1342.23853493369 -0.267432351262 -1342.26022343504 -0.021688501351 -1342.30098618162 -0.040762746582 -1342.30275346383 -0.001767282204 -1342.30339079013 -0.000637326305 -1342.30348764140 -0.000096851271 -1342.30350479065 -0.000017149245 -1342.30351121357 -0.000006422925 -1342.30351312484 -0.000001911264 -1342.30350634400 0.000006780837 -1342.30350654620 -0.000000202200 -1342.30350642899 0.000000117212 -1342.30350659459 -0.000000165602 -1342.30350661550 -0.000000020915 -1342.30350661637 -0.000000000863 -1342.30350661641 -0.000000000047 -1342.30350661641 0.000000000006 -1342.30350661642 -0.000000000013 -1342.30350662 21 1.338555278981e+03 -4.832649616720e+03 1.320262811043e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60072632e-01 -1.71951785e+00 -4.26551387e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.045957673 -0.023632304 0.000017743 0.002951588 0.056228993 -0.000037613 0.032048152 0.077624389 0.000029519 -0.025254082 0.010500525 -0.000001232 -0.002437763 0.008889838 -0.000000071 0.017394063 -0.014496843 0.000007581 -0.020453063 -0.068109740 -0.000022400 -0.016668951 -0.022855333 -0.000006355 0.014064652 0.029345911 -0.000002757 -0.008187349 -0.010728763 0.000003821 0.028579763 -0.026558098 0.000012125 0.008858251 -0.017176466 0.000019678 0.003140168 -0.001528704 0.005882357 0.003151504 -0.001532127 -0.005884582 0.002257061 -0.001741337 0.000000663 0.003794822 -0.000274658 0.000002743 0.002622378 -0.002208219 -0.002664232 0.002571561 -0.003362351 -0.000003398 0.002628401 -0.002205157 0.002659916 -0.005103482 0.013820445 -0.000013507 0.077624389 0.019842120 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1342.32352465553 -1342.32381040940 -0.000285753864 -1342.32375185849 0.000058550904 -1342.32382062256 -0.000068764067 -1342.32382362949 -0.000003006929 -1342.32384149879 -0.000017869306 -1342.32384129497 0.000000203820 -1342.32384148325 -0.000000188282 -1342.32384173569 -0.000000252433 -1342.32384179131 -0.000000055619 -1342.32384179339 -0.000000002086 -1342.32384179342 -0.000000000025 -1342.32384179349 -0.000000000077 -1342.32384179347 0.000000000020 -1342.32384179 14 1.337635800626e+03 -4.787315511725e+03 1.298146719937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 402653184 MDV= 334952453 LenX= 334952453 LenY= 334928908 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= 11628 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.740789 -100.734301 -18.746739 -10.030326 -9.987801 -9.954045 -9.949173 -9.947184 -9.940394 -9.923364 -9.921936 -9.917923 -9.219668 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1.031005 1.046437 1.060376 1.089501 1.093423 1.127797 1.140207 1.195962 1.270039 1.337067 1.361203 1.429648 1.688026 5.839784 5.853911 5.862610 5.867340 5.886508 5.923697 8.707915 8.841653 22.272595 22.436553 22.516076 22.542266 22.600562 22.639116 22.664619 22.698937 22.752388 41.557027 217.595805 217.749884 137.016780 137.016911 29.117292 15.957954 15.956549 15.955610 15.953895 15.955675 15.954531 15.953768 15.954346 15.955670 21.398283 21.398352 20.478754 20.478729 20.497872 20.498027 20.498231 20.498144 2.606642 2.384618 1.576232 3.147784 1.762059 1.502236 1.820890 1.634275 1.581437 1.665034 1.782829 1.481271 1.433829 1.534655 1.737050 0.940933 1.501284 0.957769 1.547503 1.549772 1.311993 1.946839 1.558056 1.751658 1.495781 2.232618 1.754133 1.921403 2.552436 1.656567 1.640989 2.351950 1.637886 3.026518 1.745800 2.449265 1.740371 1.495007 1.222238 1.337252 1.390096 1.062871 1.357872 1.195628 1.112235 1.424958 1.123492 1.130100 1.635759 1.134388 1.799412 1.391512 1.575702 1.593118 1.240971 1.768047 1.327494 2.051831 1.315481 1.563063 2.398764 1.880588 1.350316 2.048822 1.449473 2.401100 1.708785 1.458102 1.959069 1.471089 2.198058 1.443686 2.221338 2.397882 3.053067 2.610866 2.644096 1.519392 3.017531 2.598117 3.016338 3.267509 2.678515 2.529191 2.716562 3.140651 2.404181 2.914307 2.631370 2.435115 2.599732 2.239500 2.838441 2.830971 2.924631 3.007120 3.108396 2.978919 3.043739 3.191572 2.526703 3.412449 2.621112 3.380605 2.863607 3.054446 3.194986 2.643315 2.787974 2.814678 2.856234 5.193403 16.513611 16.515151 16.522777 16.573922 16.584756 16.509567 34.812319 34.890103 57.408938 57.400877 57.406983 57.399673 57.394723 57.395007 57.404397 57.396074 57.385853 105.843348 561.830985 562.004488 1.337635800626D+03 PT549.200S 2018-03-30T23:39:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O C C C C C C C C C H H H H H H H H 0.078250 0.096161 -0.175699 0.402044 -0.655691 0.196535 0.075641 -0.222057 -0.362654 -0.797716 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0.02203 -0.00367 -0.01083 -0.01061 -0.00576 -0.00179 -0.00666 0.00083 0.00132 0.00085 0.00648 -0.00325 -0.00018 0.00016 -0.00024 0.00081 0.00049 0.00150 0.00060 0.00371 0.00163 0.00033 -0.00051 -0.00026 -0.00510 0.00459 -0.00111 0.00002 0.00000 -0.00006 0.00000 -0.00021 0.00323 -0.00577 -0.00727 -0.01061 0.00811 0.01049 0.00326 0.01031 -0.01152 -0.00864 -0.06907 -0.04656 0.01620 0.02988 -0.03946 -0.00007 -0.07959 0.00004 -0.15645 -0.00002 0.02834 0.01637 0.02293 -0.09569 -0.00063 0.03445 0.00002 0.00002 0.03487 -0.00002 0.00004 -0.01906 0.00005 -0.06772 0.00001 0.31725 0.00006 -0.00012 -0.32278 -0.15408 0.41991 0.20583 -0.02572 -0.23420 -0.37734 0.06871 0.00265 0.36290 0.00052 -0.03506 -0.07512 0.00052 0.00793 0.72000 0.00002 -0.14393 0.00037 0.73968 3.38799 0.13307 0.03031 0.40436 -0.01047 -0.40116 -0.00251 -1.33273 -0.19233 0.00463 -0.19109 -0.00180 0.30010 0.00333 1.74381 0.54048 -0.60307 1.06789 0.76459 0.00131 -0.49291 0.62473 0.62913 -0.00116 0.00533 -1.74405 -1.99842 0.00127 0.58331 -0.63193 0.26988 0.36166 0.01055 -0.36241 0.66604 -1.27118 0.34950 0.20192 0.00910 -0.52372 -1.19804 -1.39338 0.00311 0.01035 -0.00781 1.17487 -0.98902 -0.87813 -0.14651 -1.16951 4.88314 -0.21260 0.12479 0.16487 -0.00003 0.00003 0.05862 0.11431 0.06729 0.04568 -0.15340 0.45903 -0.14222 0.02539 0.08653 0.04547 0.05238 0.06096 0.06511 -0.04696 0.04155 0.02329 -0.03002 0.09785 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|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 0.74386 1.22398 0.97486 1.01042 1.09537 0.91794 1.78458 1.79973 1.80260 0.22865 0.22736 0.22774 0.69282 0.88697 0.91698 0.59586 0.87047 0.96748 0.74386 1.22397 0.97522 1.00927 1.10043 0.91943 1.80366 1.78094 1.80227 0.22658 0.22889 0.22756 0.94166 0.64681 0.91486 0.92972 0.53297 0.95492 1.13255 0.85914 0.97708 0.86731 1.30382 1.09168 0.96425 0.41362 0.25662 0.35601 1.17440 0.81387 0.75435 0.43065 0.89201 0.91015 0.76785 -0.09726 -0.22847 0.19689 1.17420 0.81410 0.72358 0.67859 0.88978 0.88570 0.93436 0.18133 0.14042 0.23007 1.17441 0.81392 0.75184 0.45234 0.90524 0.90136 0.76243 -0.07156 -0.10689 0.23093 1.17461 0.81390 0.79003 0.35379 0.90897 0.87568 0.68356 0.06672 0.03818 0.17730 1.17446 0.81396 0.76061 0.55581 0.91750 0.95272 0.71686 0.00990 0.08395 0.23047 1.17442 0.81402 0.75663 0.54740 0.94288 0.91177 0.74993 0.17040 0.04703 0.24094 1.17418 0.81430 0.72221 0.73730 0.93685 0.87002 0.92777 0.24128 0.14788 0.22164 1.17434 0.81403 0.75265 0.44730 0.90768 0.93259 0.78984 -0.11251 0.05933 0.23044 1.17456 0.81394 0.73074 0.89672 0.82745 0.76306 0.88919 0.09409 0.02123 0.28808 0.49933 0.22417 0.49934 0.22416 0.51479 0.25668 0.50965 0.22782 0.50624 0.25190 0.51466 0.26191 0.50625 0.25191 0.50929 0.26595 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O C C C C C C C C C H H H H H H H H 0.032347 0.036958 -0.222079 0.385571 -0.652134 0.185985 0.117246 -0.216236 -0.355417 -0.793423 0.004313 -0.499066 0.276495 0.276503 0.228523 0.262534 0.241856 0.223436 0.241836 0.224752 0.00000 -8.87630679e-02 -1.94856773e+00 -4.24613284e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2256 -4.9528 -0.0011 4.9579 -90.1272 -85.8589 -84.9756 -10.1619 -0.0037 -0.0038 -3.1399 1.1283 2.0116 -10.1619 -0.0037 -0.0038 163.3161 -56.2082 -0.0032 23.4191 -39.2137 -0.0040 47.0873 -0.5504 -0.0102 -0.0059 -3147.9202 -1282.8702 -102.4551 -10.4004 -0.1012 -59.3325 0.0076 -0.0725 0.0482 -783.8938 -559.2587 -221.4465 -0.0139 -0.0462 13.9916 0 -1342.3238418 4.579E-9 1.555E-4 -2.3344707,0.8388885,1.4955822,-7.5551459,-0.0027468,-0.002841 C01 [X(C9H8Cl2O1)] -0.0887631 -1.9485677 -0.0004246 @ 0.000645189 0.000370773 -0.000000189 -0.000022378 -0.000247402 0.000000088 -0.000098311 -0.000202803 0.000001511 0.000178872 -0.000364646 0.000000580 0.000119511 -0.000021865 0.000001164 -0.000074812 0.000263457 0.000002314 -0.000079740 0.000190360 -0.000006032 0.000100621 -0.000201600 -0.000000897 0.000061519 0.000328107 0.000001815 -0.000061260 0.000160829 -0.000000781 -0.000286471 0.000027614 -0.000000483 -0.000122321 -0.000227365 0.000000638 -0.000035978 0.000061656 -0.000008443 -0.000035571 0.000060875 0.000009134 -0.000020961 0.000069592 0.000000055 -0.000037690 -0.000072769 0.000000449 -0.000043844 -0.000011875 0.000026315 -0.000186981 0.000096117 0.000000229 -0.000044001 -0.000011655 -0.000026242 0.000044607 -0.000267399 -0.000001224 195.00169999999991 AuxInfo=1/0/N:10,8,9,5,11,6,4,7,12,1,2,3/E:(10,11)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3CC3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s6;s4;s1s2s11;s5;s5;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000282551 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H8Cl2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.00169999999991 0 1 AuxInfo=1/0/N:10,8,9,5,11,6,4,7,12,1,2,3/E:(10,11)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3CC3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s6;s4;s1s2s11;s5;s5;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3738.inp" -scrdir="/scratch/" chk=000282551-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 000282551 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 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 (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| 0.000670 0.000156 0.008263 0.002598 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.965683e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.2091405661 152 344 152 52 52 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.00169999999991 AuxInfo=1/0/N:10,8,9,5,11,6,4,7,12,1,2,3/E:(10,11)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3CC3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s6;s4;s1s2s11;s5;s5;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.005721 0.000000 7.336908 5.070131 0.000000 4.199443 3.474667 3.789876 0.000000 4.971262 3.202091 2.437471 1.521944 0.000000 5.184072 4.864972 4.224335 1.397149 2.525451 0.000000 6.488509 4.632790 1.271945 2.627929 1.534296 2.952499 0.000000 6.568846 5.813331 3.634576 2.468756 2.869381 1.462699 2.467372 0.000000 7.117400 5.757029 2.401864 2.932229 2.560197 2.515415 1.465282 1.376867 0.000000 5.322600 5.806333 5.731667 2.603929 3.975562 1.520778 4.460460 2.507350 3.820283 0.000000 2.762737 2.851589 5.017496 1.460281 2.585614 2.475429 3.969173 3.813405 4.392370 3.028911 0.000000 1.816572 1.801949 5.520768 2.586722 3.163467 3.796450 4.689610 5.048686 5.418482 4.374946 1.365660 0.000000 4.882187 2.821532 2.689129 2.166610 1.108005 3.265109 2.135722 3.657525 3.280835 4.628995 2.860363 3.116333 0.000000 4.881740 2.821403 2.688855 2.166668 1.107992 3.265425 2.135766 3.658011 3.281257 4.629308 2.860127 3.116005 1.743899 0.000000 7.362866 6.857773 4.531641 3.435130 3.967780 2.185917 3.460634 1.098874 2.136521 2.610114 4.659542 5.962625 4.731685 4.732242 0.000000 8.210793 6.746290 2.654943 4.027280 3.548414 3.511697 2.196171 2.167919 1.095142 4.673039 5.487324 6.501340 4.183832 4.184272 2.490585 0.000000 6.006643 6.519592 6.141250 3.317989 4.582421 2.167282 4.898532 2.773866 4.094944 1.106875 3.794527 5.111862 5.096085 5.391912 2.602449 4.819299 0.000000 4.511696 5.513796 6.373951 2.812990 4.322281 2.219807 5.112994 3.481102 4.708569 1.099547 2.663865 3.883395 4.865201 4.865188 3.701460 5.640770 1.777194 0.000000 6.007523 6.520543 6.140964 3.318343 4.582674 2.167277 4.898338 2.773393 4.094516 1.106870 3.795168 5.112707 5.391862 5.096989 2.601661 4.818703 1.776340 1.777194 0.000000 2.736456 3.774331 5.934008 2.170870 3.548041 2.641929 4.798160 4.100280 4.954470 2.587835 1.095268 2.045177 3.874457 3.874172 4.745857 6.027458 3.335698 1.879828 3.336225 0.000000 C9H8Cl2O 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 0 195.00169999999991 AuxInfo=1/0/N:10,8,9,5,11,6,4,7,12,1,2,3/E:(10,11)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:20ClClO1C3CC3C3C3C3CC3C3HHHHHHHH/rB:;;;s4;s4;s3s5;s6;s7s8;s6;s4;s1s2s11;s5;s5;s8;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;; 1.0696145 0.4101301 0.2975473 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= 4656 NPrTT= 22852 LenC2= 4213 LenP2D= 14067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 6.04D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 147 147 147 147 147 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1342.00342469656 -1340.37983285569 1.623591840868 -1341.88668843503 -1.506855579340 -1342.29542964184 -0.408741206816 -1342.30444076431 -0.009011122466 -1342.31891182280 -0.014471058491 -1342.32266940769 -0.003757584894 -1342.32347660730 -0.000807199605 -1342.32384463657 -0.000368029270 -1342.32385548525 -0.000010848678 -1342.32385892823 -0.000003442977 -1342.32385809584 0.000000832381 -1342.32385657374 0.000001522100 -1342.32385843203 -0.000001858281 -1342.32385841787 0.000000014158 -1342.32385847697 -0.000000059104 -1342.32385848302 -0.000000006047 -1342.32385848335 -0.000000000333 -1342.32385848341 -0.000000000061 -1342.32385848340 0.000000000010 -1342.32385848 20 1.337635658365e+03 -4.787315145074e+03 1.298146487659e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 402653184 MDV= 334952205 LenX= 334952205 LenY= 334928660 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407865. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.25D-15 1.59D-09 XBig12= 1.10D+03 3.06D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.25D-15 1.59D-09 XBig12= 2.57D+02 3.14D+00. 60 vectors produced by pass 2 Test12= 8.25D-15 1.59D-09 XBig12= 1.55D+00 3.16D-01. 60 vectors produced by pass 3 Test12= 8.25D-15 1.59D-09 XBig12= 2.46D-03 9.13D-03. 49 vectors produced by pass 4 Test12= 8.25D-15 1.59D-09 XBig12= 5.89D-07 7.56D-05. 12 vectors produced by pass 5 Test12= 8.25D-15 1.59D-09 XBig12= 4.48D-11 6.58D-07. 2 vectors produced by pass 6 Test12= 8.25D-15 1.59D-09 XBig12= 5.20D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 303 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.694 1.677 144.815 -0.005 -0.005 53.341 496.205 6.365 319.353 -0.021 -0.005 82.317 (Enter /mnt/data/applications/G09/g09/l716.exe) PT651.900S 2018-03-30T23:41:55.000+02:00 -100.74079 -100.73431 -18.74674 -10.03033 -9.98780 -9.95405 -9.94918 -9.94719 -9.94040 -9.92337 -9.92194 -9.91793 -9.21967 -9.21304 -7.04579 -7.03933 -7.03164 -7.03102 -7.02485 -7.02452 -0.93983 -0.85090 -0.79857 -0.77998 -0.73513 -0.70872 -0.68214 -0.62852 -0.58951 -0.54678 -0.50885 -0.46723 -0.45375 -0.44556 -0.42411 -0.42225 -0.39917 -0.39294 -0.38103 -0.37021 -0.36862 -0.35961 -0.33529 -0.32660 -0.32552 -0.30899 -0.30343 -0.29855 -0.28530 -0.26430 -0.20593 -0.19898 -0.12428 -0.06975 -0.06607 -0.01562 -0.00333 0.03236 0.07258 0.09498 0.10273 0.11314 0.12297 0.13601 0.15130 0.15597 0.16634 0.17008 0.19240 0.19619 0.21452 0.22384 0.23297 0.25539 0.25779 0.27345 0.28278 0.29138 0.30123 0.32195 0.33129 0.33595 0.33633 0.35599 0.35865 0.37143 0.39173 0.39215 0.41037 0.41706 0.42268 0.44301 0.44914 0.47123 0.49378 0.50636 0.51402 0.52165 0.57280 0.58506 0.60216 0.64680 0.64876 0.66103 0.67652 0.68011 0.68167 0.73079 0.75980 0.76292 0.77627 0.77665 0.86298 0.87871 0.90009 0.92146 0.94417 0.96924 0.98040 1.03099 1.04643 1.06036 1.08948 1.09342 1.12779 1.14021 1.19597 1.27004 1.33707 1.36120 1.42964 1.68803 5.83979 5.85391 5.86262 5.86734 5.88651 5.92371 8.70791 8.84165 22.27259 22.43655 22.51607 22.54226 22.60056 22.63911 22.66462 22.69893 22.75238 41.55703 217.59580 217.74988 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 Cl Cl O C C C C C C C C C H H H H H H H H 0.032348 0.036951 -0.222084 0.385644 -0.652241 0.185958 0.117318 -0.216231 -0.355429 -0.793484 0.004268 -0.499070 0.276522 0.276530 0.228535 0.262536 0.241869 0.223453 0.241849 0.224760 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl O C C C C C C C C C 0.032348 0.036951 -0.222084 0.385644 -0.099189 0.185958 0.117318 0.012304 -0.092893 -0.086314 0.229028 -0.499070 0.00000 -3.56053314e-02 1.95025331e+00 4.24395837e-04 2.11693593e+02 1.67746266e+00 1.44815480e+02 -5.15814635e-03 -5.15854485e-03 5.33405115e+01 -50.9685 -5.7676 -0.0026 0.0016 0.0019 6.2406 10.3252 26.5417 74.8860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -50.9569 26.4067 74.8711 96.0734 110.8637 177.3388 218.7102 219.9086 273.2211 324.3584 366.4385 375.9105 429.7406 448.9626 476.4658 551.6992 559.0798 594.2059 627.5791 710.3605 738.3726 812.5057 814.8804 850.5205 888.7859 929.7797 952.0155 1000.5735 1038.8610 1083.7617 1152.9790 1198.6789 1198.7220 1253.8100 1264.6977 1306.5464 1342.9928 1387.5629 1404.9057 1412.7568 1468.9638 1471.8081 1541.1931 1565.5167 1583.2608 1631.1618 2980.3332 2989.4513 3029.8297 3049.2485 3106.7918 3113.6012 3143.2383 3162.0733 1.0643 11.1366 3.8670 3.6227 10.6979 2.6071 8.7761 13.9514 3.8054 7.0987 3.3678 5.0549 7.0832 3.5354 4.5640 6.7373 2.3467 2.9156 6.8140 6.1153 5.1152 7.8616 1.4061 1.3815 3.0544 2.8072 1.7256 1.3168 1.5446 2.4535 1.8568 2.3592 1.1640 1.6899 2.6691 1.3265 2.5665 1.1645 1.2002 2.0185 1.0439 1.1618 4.5618 8.8055 8.6068 6.4569 1.0407 1.0619 1.0950 1.0972 1.0892 1.0944 1.0849 1.0961 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