Gaussian 09 GINC-KIMIK2071 CBGUSER 000274959 EM64L-G09RevD.01 9-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 341.96389999999985 0 1 AuxInfo=1/0/N:19,15,18,20,9,11,8,12,17,14,16,10,13,4,1,3,2,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:26ClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s6s8;s9;s1s8;s5s6s11;s2s10;s9;s7s14;s3s12s16;s11;s15;s4s18s19;s6;s15;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23869.inp" -scrdir="/scratch/" chk=000274959.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 000274959 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 35 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 14 15 15 16 18 18 19 19 12 14 17 20 13 10 13 21 16 25 26 9 10 12 11 15 14 13 18 17 16 19 22 17 20 23 20 24 1.7177 1.7145 1.7099 1.7197 1.2134 1.3972 1.4359 1.0296 1.3735 1.0079 1.0082 1.4607 1.4323 1.4091 1.4145 1.4151 1.4121 1.4722 1.4087 1.3882 1.4136 1.389 1.0898 1.429 1.387 1.096 1.4051 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 10 13 16 16 25 9 9 10 8 8 11 6 6 8 9 9 13 1 1 8 5 5 6 2 2 10 9 9 19 7 7 14 3 3 12 11 11 20 15 15 20 4 4 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 21 21 25 26 26 10 12 12 11 15 15 8 14 14 13 18 18 8 17 17 6 11 11 10 16 16 19 22 22 14 17 17 12 16 16 20 23 23 20 24 24 18 19 19 123.435 120.1073 116.3266 121.5566 121.4488 116.4833 118.6124 125.1753 116.1999 118.828 123.4958 117.6119 119.3206 119.9974 120.6511 121.3156 121.3596 117.2241 121.033 116.2797 122.578 116.6198 127.7399 115.5735 119.8051 118.8475 121.3441 121.0476 120.9118 117.9738 121.8723 121.0163 117.1105 119.7322 119.4324 120.8262 118.7565 119.6672 121.5728 119.5835 120.5006 119.9135 119.7075 119.1346 121.1394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 13 13 21 21 10 10 21 21 25 25 26 26 10 10 12 12 9 9 12 12 9 9 10 10 8 8 15 15 8 8 11 11 6 6 8 8 9 9 18 18 9 9 13 13 1 1 8 8 2 2 10 10 9 9 22 22 7 7 14 14 11 11 23 23 15 15 24 24 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 10 10 10 10 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 18 18 18 18 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 8 14 8 14 5 11 5 11 14 17 14 17 11 15 11 15 6 14 6 14 1 17 1 17 13 18 13 18 19 22 19 22 2 16 2 16 5 6 5 6 20 23 20 23 3 16 3 16 7 17 7 17 20 24 20 24 3 12 3 12 4 19 4 19 4 18 4 18 2.1821 -175.8094 177.862 -0.1296 170.9646 -11.7755 -4.8659 172.3941 4.0718 -175.593 175.5808 -4.084 -18.5909 158.4205 160.0724 -22.9163 13.3011 -168.7208 -165.4812 12.4969 -13.752 170.1902 164.9401 -11.1177 8.7611 -174.9882 -168.4264 7.8243 175.7819 -7.2507 -7.1728 169.7945 -6.6225 172.7111 175.413 -5.2534 -177.1123 5.9857 6.488 -170.4141 -3.0701 177.5991 173.328 -6.0028 4.9173 -173.977 -178.8498 2.2559 -4.2418 175.4355 176.4184 -3.9043 1.8252 -178.75 -175.2288 4.196 6.2612 -174.8412 -173.4189 5.4786 178.9884 -2.588 -1.6942 176.7294 -178.3459 3.2217 2.2259 -176.2066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 11026 NPrTT= 54390 LenC2= 9160 LenP2D= 28713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.24D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00406 0.01337 0.01474 0.01623 0.01683 0.01722 0.01760 0.01780 0.01814 0.01851 0.01918 0.01925 0.01973 0.02020 0.02042 0.02047 0.02057 0.02097 0.02129 0.02142 0.02158 0.02195 0.04312 0.15166 0.15942 0.15982 0.16003 0.16005 0.16065 0.19152 0.22379 0.23163 0.23816 0.24223 0.24713 0.24935 0.24967 0.24993 0.24995 0.25099 0.25620 0.26261 0.27784 0.31638 0.33459 0.33730 0.34149 0.34239 0.34541 0.34724 0.34896 0.35589 0.37692 0.38680 0.40232 0.40763 0.41220 0.42183 0.42863 0.43254 0.43844 0.45055 0.45694 0.46068 0.46292 0.46539 0.47598 0.49054 0.49678 0.55607 0.72565 0.93672 RFO step: Lambda=-4.41121082D-08. 1 2 0.00082240 0.00000034 0.00000030 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.44007 3.46280 3.43609 3.43612 2.39514 2.63657 2.64570 1.93935 2.60194 1.92204 1.92248 2.80311 2.73197 2.71082 2.71907 2.70286 2.66909 2.79831 2.67821 2.65665 2.66861 2.65545 2.05413 2.70132 2.63723 2.06718 2.66702 2.06727 2.20441 2.06265 2.01513 2.09644 2.09244 2.09413 2.04329 2.23687 2.00303 2.08047 2.17939 2.02280 2.09812 2.06648 2.11852 2.13357 2.13148 2.01728 2.13599 2.00334 2.14238 2.10003 2.18635 1.99628 2.08174 2.04885 2.15258 2.13221 2.10425 2.04660 2.13982 2.12795 2.01524 2.12484 2.02701 2.13124 2.08302 2.05887 2.14118 2.08962 2.09345 2.10010 2.09410 2.08351 2.10539 0.03561 -3.09345 3.12688 -0.00218 3.07138 -0.10314 -0.02108 3.08758 -0.00358 -3.12391 3.11809 -0.00224 -0.13975 2.96553 3.00138 -0.17652 0.09050 -3.06400 -3.05070 0.07799 -0.14133 3.06171 2.99982 -0.08034 0.07338 -3.11441 -3.03510 0.06029 3.12668 -0.03252 -0.05014 3.07384 -0.02880 3.10639 3.12548 -0.02251 -3.13145 0.04495 0.05352 -3.05327 -0.02393 3.13342 3.07435 -0.05149 0.06880 -3.05810 -3.12993 0.02634 -0.02123 3.10037 3.12665 -0.03494 0.00398 3.13991 -3.12056 0.01538 0.02737 -3.12813 -3.09438 0.03330 3.13672 -0.02595 -0.02140 3.09911 -3.12660 0.03594 0.02067 -3.09997 0.00002 -0.00007 0.00004 -0.00001 0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00000 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 0.00000 0.00005 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00003 0.00001 0.00006 0.00000 0.00000 0.00006 0.00000 0.00004 0.00004 0.00002 0.00003 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00007 -0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00004 0.00005 -0.00001 0.00004 0.00006 -0.00009 0.00002 -0.00008 0.00006 0.00001 0.00004 -0.00005 0.00009 -0.00007 -0.00001 0.00002 0.00002 -0.00003 0.00002 0.00005 -0.00007 0.00005 0.00000 -0.00005 -0.00004 -0.00003 0.00007 0.00000 0.00002 -0.00001 0.00006 -0.00003 -0.00002 0.00005 -0.00004 -0.00001 0.00005 0.00004 -0.00009 -0.00011 -0.00015 0.00002 -0.00002 0.00002 0.00041 -0.00011 0.00028 0.00015 0.00006 0.00002 -0.00007 0.00052 0.00066 0.00047 0.00061 -0.00037 -0.00033 -0.00032 -0.00028 0.00064 0.00043 0.00059 0.00038 -0.00023 -0.00007 -0.00036 -0.00020 0.00005 0.00014 0.00018 0.00027 0.00007 0.00006 0.00003 0.00002 0.00018 -0.00022 0.00003 -0.00038 0.00006 0.00002 0.00021 0.00017 -0.00037 -0.00041 -0.00016 -0.00021 0.00007 0.00015 0.00008 0.00016 -0.00002 -0.00002 -0.00011 -0.00011 -0.00003 0.00001 -0.00011 -0.00008 0.00003 0.00011 0.00007 0.00015 -0.00005 -0.00013 -0.00006 -0.00013 0.00005 -0.00020 0.00010 -0.00003 0.00003 0.00005 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 0.00005 -0.00002 0.00000 0.00000 0.00009 -0.00007 0.00000 -0.00004 -0.00005 0.00000 -0.00001 -0.00008 -0.00003 -0.00002 -0.00004 -0.00002 -0.00007 0.00004 0.00002 -0.00003 -0.00005 0.00006 0.00004 0.00003 -0.00007 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00001 0.00003 0.00007 -0.00009 0.00004 -0.00010 -0.00001 0.00012 0.00008 -0.00010 0.00002 0.00001 0.00002 -0.00004 0.00000 0.00005 -0.00004 0.00006 -0.00012 0.00006 -0.00005 0.00002 0.00003 -0.00005 0.00002 0.00003 -0.00004 -0.00004 0.00008 0.00022 0.00007 0.00007 -0.00008 -0.00001 -0.00005 0.00014 0.00010 0.00076 0.00059 -0.00035 -0.00052 0.00026 0.00041 0.00018 0.00032 -0.00032 -0.00017 -0.00025 -0.00009 0.00059 0.00019 0.00050 0.00010 -0.00010 0.00001 -0.00023 -0.00012 -0.00004 -0.00002 0.00010 0.00011 0.00011 0.00018 -0.00004 0.00003 -0.00006 -0.00001 -0.00017 -0.00012 0.00003 -0.00006 0.00014 0.00005 -0.00026 -0.00042 0.00011 -0.00004 -0.00006 0.00010 -0.00012 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00002 0.00013 -0.00018 -0.00003 0.00007 0.00007 0.00016 0.00016 -0.00008 -0.00009 -0.00009 -0.00010 0.00010 -0.00022 0.00013 -0.00005 0.00007 0.00002 -0.00007 -0.00001 0.00005 -0.00002 -0.00001 0.00009 0.00005 0.00002 0.00004 0.00003 0.00011 -0.00007 -0.00002 0.00000 -0.00007 -0.00001 -0.00003 -0.00011 -0.00002 -0.00001 -0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00004 -0.00005 0.00007 0.00000 0.00007 -0.00008 0.00003 0.00007 -0.00009 0.00000 -0.00006 0.00006 -0.00002 0.00005 -0.00002 0.00016 -0.00016 0.00003 -0.00008 0.00001 0.00008 0.00010 -0.00005 -0.00005 0.00006 0.00003 -0.00009 -0.00004 0.00001 0.00003 0.00006 -0.00010 0.00005 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00011 -0.00008 0.00009 -0.00010 0.00001 0.00036 0.00003 0.00037 0.00091 0.00065 -0.00033 -0.00059 0.00079 0.00107 0.00065 0.00093 -0.00070 -0.00050 -0.00057 -0.00038 0.00123 0.00062 0.00109 0.00048 -0.00033 -0.00005 -0.00059 -0.00031 0.00001 0.00011 0.00028 0.00039 0.00018 0.00024 -0.00001 0.00005 0.00013 -0.00023 -0.00013 -0.00050 0.00009 -0.00004 0.00035 0.00022 -0.00063 -0.00083 -0.00005 -0.00024 0.00001 0.00025 -0.00004 0.00020 -0.00003 -0.00001 -0.00013 -0.00011 -0.00005 0.00014 -0.00029 -0.00010 0.00010 0.00018 0.00023 0.00031 -0.00014 -0.00021 -0.00015 -0.00023 3.44017 3.46258 3.43622 3.43607 2.39521 2.63660 2.64563 1.93934 2.60198 1.92203 1.92247 2.80321 2.73202 2.71084 2.71911 2.70289 2.66920 2.79824 2.67819 2.65665 2.66853 2.65544 2.05410 2.70121 2.63721 2.06717 2.66699 2.06726 2.20442 2.06267 2.01510 2.09639 2.09240 2.09420 2.04329 2.23694 2.00296 2.08050 2.17946 2.02271 2.09813 2.06641 2.11858 2.13355 2.13153 2.01726 2.13615 2.00318 2.14240 2.09995 2.18636 1.99636 2.08184 2.04880 2.15253 2.13227 2.10427 2.04652 2.13977 2.12797 2.01527 2.12490 2.02691 2.13129 2.08303 2.05886 2.14118 2.08962 2.09343 2.10012 2.09410 2.08351 2.10538 0.03572 -3.09353 3.12697 -0.00228 3.07139 -0.10278 -0.02105 3.08796 -0.00267 -3.12326 3.11776 -0.00283 -0.13896 2.96660 3.00203 -0.17559 0.08981 -3.06451 -3.05127 0.07761 -0.14010 3.06232 3.00091 -0.07986 0.07305 -3.11447 -3.03569 0.05998 3.12669 -0.03241 -0.04986 3.07423 -0.02861 3.10663 3.12547 -0.02247 -3.13132 0.04472 0.05338 -3.05376 -0.02384 3.13338 3.07469 -0.05127 0.06818 -3.05893 -3.12998 0.02610 -0.02122 3.10062 3.12661 -0.03474 0.00395 3.13990 -3.12069 0.01527 0.02732 -3.12800 -3.09467 0.03320 3.13682 -0.02577 -0.02117 3.09942 -3.12674 0.03573 0.02052 -3.10020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000012 0.005851 0.000822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.945570e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 14 15 15 16 18 18 19 19 12 14 17 20 13 10 13 21 16 25 26 9 10 12 11 15 14 13 18 17 16 19 22 17 20 23 20 24 1.8204 1.8324 1.8183 1.8183 1.2675 1.3952 1.4 1.0263 1.3769 1.0171 1.0173 1.4833 1.4457 1.4345 1.4389 1.4303 1.4124 1.4808 1.4172 1.4058 1.4122 1.4052 1.087 1.4295 1.3956 1.0939 1.4113 1.094 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 10 10 13 16 16 25 9 9 10 8 8 11 6 6 8 9 9 13 1 1 8 5 5 6 2 2 10 9 9 19 7 7 14 3 3 12 11 11 20 15 15 20 4 4 18 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 21 21 25 26 26 10 12 12 11 15 15 8 14 14 13 18 18 8 17 17 6 11 11 10 16 16 19 22 22 14 17 17 12 16 16 20 23 23 20 24 24 18 19 19 126.3034 118.1813 115.4582 120.117 119.8882 119.985 117.0717 128.1631 114.7652 119.202 124.8701 115.8979 120.2136 118.4004 121.382 122.2447 122.1251 115.5817 122.3833 114.783 122.7492 120.3229 125.2687 114.3785 119.2748 117.3905 123.3337 122.1665 120.5644 117.2618 122.6025 121.9227 115.4646 121.7443 116.1394 122.1113 119.3483 117.9648 122.6804 119.7265 119.9457 120.327 119.9831 119.3761 120.63 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 13 13 21 21 10 10 21 21 25 25 26 26 10 10 12 12 9 9 12 12 9 9 10 10 8 8 15 15 8 8 11 11 6 6 8 8 9 9 18 18 9 9 13 13 1 1 8 8 2 2 10 10 9 9 22 22 7 7 14 14 11 11 23 23 15 15 24 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 10 10 10 10 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 18 18 18 18 17 17 17 17 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 8 14 8 14 5 11 5 11 14 17 14 17 11 15 11 15 6 14 6 14 1 17 1 17 13 18 13 18 19 22 19 22 2 16 2 16 5 6 5 6 20 23 20 23 3 16 3 16 7 17 7 17 20 24 20 24 3 12 3 12 4 19 4 19 4 18 4 2.0404 -177.2416 179.1571 -0.1249 175.9772 -5.9092 -1.208 176.9056 -0.2054 -178.9869 178.6532 -0.1283 -8.0073 169.9124 171.9664 -10.1139 5.1853 -175.5545 -174.7919 4.4682 -8.0975 175.4229 171.8768 -4.6029 4.2042 -178.4427 -173.8986 3.4545 179.1458 -1.8632 -2.8728 176.1182 -1.65 177.9833 179.0767 -1.29 -179.419 2.5755 3.0662 -174.9394 -1.371 179.5317 176.1471 -2.9502 3.9422 -175.2165 -179.332 1.5093 -1.2165 177.638 179.1438 -2.0017 0.2278 179.9037 -178.7948 0.881 1.5681 -179.2289 -177.295 1.9081 179.7209 -1.4868 -1.2264 177.5659 -179.1411 2.0593 1.1843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.96389999999985 AuxInfo=1/0/N:19,15,18,20,9,11,8,12,17,14,16,10,13,4,1,3,2,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:26ClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s6s8;s9;s1s8;s5s6s11;s2s10;s9;s7s14;s3s12s16;s11;s15;s4s18s19;s6;s15;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.204063 0.000000 3.000094 5.400792 0.000000 6.723564 9.286353 9.457202 0.000000 6.538009 4.966881 7.914378 5.387330 0.000000 5.120966 2.979854 5.890581 6.403421 2.257317 0.000000 5.078144 2.986607 2.996809 10.221407 7.112198 4.868461 0.000000 2.726138 4.043878 4.013730 5.989181 4.093339 2.442013 4.249356 0.000000 3.164395 5.179609 5.223798 4.531661 3.660546 2.831545 5.695112 1.460710 0.000000 4.004803 2.709304 4.508515 6.779423 3.548751 1.397176 3.725557 1.432279 2.487744 0.000000 4.495488 5.321348 6.451070 3.994171 2.413749 2.460535 6.498475 2.475267 1.414481 2.857294 0.000000 1.717706 4.501880 2.684297 6.906164 5.457897 3.683019 3.703231 1.409132 2.547715 2.412307 3.778246 0.000000 5.369985 4.404730 6.775260 5.145593 1.213357 1.435935 6.184061 2.890559 2.516476 2.494967 1.472169 4.270214 0.000000 4.493912 1.714491 4.001564 8.173084 4.682147 2.432896 2.436278 2.471379 3.782559 1.412115 4.268871 2.787852 3.772535 0.000000 2.998427 6.442544 5.538687 3.989574 4.826076 4.222135 6.564794 2.533327 1.415112 3.782048 2.420485 3.088512 3.779468 4.952120 0.000000 3.992174 2.697520 2.714270 8.860223 5.958475 3.730905 1.373521 2.879925 4.331235 2.463580 5.157323 2.449986 4.951753 1.413642 5.243304 0.000000 2.643725 4.005691 1.709899 8.262881 6.248620 4.189361 2.439552 2.453463 3.812518 2.801453 4.923105 1.388236 5.117296 2.425208 4.433935 1.429014 0.000000 5.370910 6.664500 7.657717 2.691706 2.876928 3.732902 7.893157 3.779514 2.461502 4.263514 1.408675 4.976771 2.459485 5.673908 2.808911 6.545357 6.215182 0.000000 4.177141 7.574278 6.884520 2.698992 5.072900 5.058979 7.927138 3.797485 2.441185 4.914610 2.791978 4.453577 4.256242 6.186377 1.389004 6.592880 5.813532 2.431740 0.000000 5.215408 7.662119 7.821279 1.719742 4.259361 4.853032 8.501817 4.271352 2.812796 5.097148 2.405809 5.225237 3.730052 6.479246 2.414649 7.140758 6.566370 1.386964 1.405059 0.000000 6.031044 2.534048 6.462740 7.220689 2.443078 1.029627 4.977166 3.378519 3.858983 2.110797 3.381638 4.506686 2.105567 2.640644 5.242298 4.044291 4.783869 4.541412 6.045823 5.746845 0.000000 2.446908 6.698259 4.964938 4.828722 5.783836 4.871838 6.349334 2.798705 2.185076 4.154667 3.416351 2.868616 4.672240 5.106106 1.089759 5.114513 4.119467 3.894484 2.130011 3.389858 5.877260 0.000000 6.395814 7.041464 8.588444 2.868458 2.570492 4.069459 8.594490 4.643613 3.447545 4.882694 2.171138 5.910878 2.651335 6.268235 3.904562 7.276584 7.086158 1.095975 3.432545 2.171773 4.696171 4.989277 0.000000 4.563090 8.542788 7.357913 2.842271 6.141417 6.121298 8.675439 4.688049 3.432806 5.889566 3.883815 5.137104 5.345687 7.099862 2.159397 7.376720 6.475793 3.415013 1.092421 2.167596 7.112586 2.455711 4.328334 0.000000 6.000092 2.581135 3.994542 10.766007 7.215511 5.011571 1.007876 4.862869 6.282217 4.073328 6.923889 4.530290 6.408034 2.670358 7.263125 2.085986 3.360117 8.328696 8.593101 9.054959 4.911621 7.138386 8.937312 9.397168 0.000000 5.155831 3.986666 2.583041 10.805836 8.003121 5.766642 1.008210 4.847873 6.286457 4.545192 7.216030 4.039996 7.028859 3.352793 7.013971 2.085197 2.661987 8.589073 8.398579 9.090696 5.941088 6.664275 9.351116 9.064576 1.714229 0.000000 0.3913572 0.1573063 0.1141070 -14.05452 -14.03954 -10.01850 -9.99573 -9.98736 -9.98497 -9.97796 -9.97697 -9.96924 -9.94565 -9.94435 -9.93633 -9.92861 -9.92569 -9.92440 -9.22543 -9.21540 -9.20833 -9.19380 -7.05047 -7.04079 -7.03744 -7.03675 -7.03383 -7.02695 -7.02678 -7.02031 -7.01911 -7.01909 -7.00575 -7.00503 -0.99296 -0.90860 -0.88652 -0.86602 -0.84128 -0.83676 -0.81816 -0.79322 -0.76968 -0.71916 -0.71350 -0.67857 -0.66693 -0.61599 -0.60435 -0.58456 -0.56069 -0.53608 -0.53496 -0.50833 -0.49248 -0.47221 -0.46383 -0.45093 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0.87563 0.92411 0.92585 0.93158 0.95871 0.97185 0.97851 1.00809 1.02451 1.03128 1.04764 1.07408 1.09748 1.10989 1.12391 1.13817 1.15896 1.17968 1.19291 1.21828 1.24303 1.27708 1.31216 1.41094 1.43964 1.45783 1.70942 5.83935 5.84655 5.86376 5.86648 5.87291 5.87648 5.89032 5.90050 5.90181 5.91018 5.91653 5.98168 8.77454 8.86190 8.88513 8.98103 22.20861 22.41284 22.49971 22.54060 22.55903 22.56912 22.60624 22.65854 22.68941 22.70479 22.72458 22.78558 22.80215 31.46267 31.49630 41.56399 217.68189 217.78073 217.81029 217.91579 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 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0.07080 0.10205 0.15131 -0.16906 0.01494 -0.04565 0.01186 -0.01014 -0.00695 -0.00847 -0.00469 -0.00822 0.01808 0.01475 0.02362 0.01424 0.00283 -0.00611 0.00168 0.00813 -0.01896 0.01517 0.00424 -0.03458 0.00432 -0.00781 0.00205 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74382 1.22403 0.97465 1.00919 1.09132 0.92489 1.80250 1.78690 1.79960 0.22669 0.22803 0.22753 0.92769 0.72854 0.88409 0.86760 0.60123 0.89118 0.74381 1.22405 0.97444 1.00952 1.08575 0.93316 1.80004 1.78657 1.80249 0.22697 0.22795 0.22741 0.89470 0.72514 0.91977 0.86618 0.58430 0.94812 0.74381 1.22404 0.97453 1.00942 1.08920 0.92295 1.79598 1.79096 1.80207 0.22732 0.22766 0.22741 0.84377 0.78046 0.91484 0.75939 0.67019 0.93853 0.74381 1.22405 0.97437 1.00982 1.08842 0.92234 1.78325 1.80348 1.80228 0.22824 0.22683 0.22754 0.68278 0.93770 0.91566 0.51973 0.94451 0.95913 1.13242 0.85925 0.96914 0.84135 1.26041 1.12547 1.03143 0.38113 0.24725 0.35858 1.15918 0.83104 0.82430 0.77535 0.97824 0.98359 1.14844 0.16306 0.16529 0.46392 1.15900 0.83140 0.81337 0.74730 0.95628 1.01593 1.19906 0.18548 0.25558 0.53223 1.17415 0.81386 0.73867 0.41816 0.91130 0.88596 0.86689 -0.15792 -0.34732 0.20121 1.17430 0.81375 0.75151 0.44091 0.90764 0.92931 0.78847 -0.17363 -0.14117 0.17950 1.17431 0.81385 0.75795 0.30004 0.89726 0.87901 0.81714 -0.19293 -0.11383 0.17387 1.17426 0.81378 0.74929 0.47506 0.92991 0.90179 0.81035 -0.10524 -0.08516 0.23010 1.17427 0.81377 0.73301 0.72314 0.93352 0.82659 0.85997 0.23054 -0.02112 0.21424 1.17446 0.81384 0.79104 0.20683 0.83382 0.92750 0.76152 0.18794 0.13603 0.15845 1.17412 0.81398 0.71889 0.74111 0.91663 0.79544 0.94798 0.42086 0.00258 0.29702 1.17434 0.81396 0.75334 0.53589 0.93223 0.92697 0.77143 0.08551 0.13070 0.21578 1.17433 0.81396 0.76266 0.26336 0.84893 0.92223 0.81489 -0.06755 -0.61932 0.11483 1.17416 0.81394 0.72330 0.69971 0.88699 0.83921 0.92360 0.20535 0.04070 0.26532 1.17433 0.81393 0.74880 0.57032 0.92905 0.93856 0.76606 0.10870 0.07823 0.19848 1.17437 0.81402 0.75414 0.51873 0.92949 0.92328 0.77339 0.01793 0.10787 0.21373 1.17435 0.81395 0.75105 0.63053 0.80042 0.96382 0.84209 -0.06256 0.01910 0.24241 0.48000 0.18202 0.51429 0.22325 0.50501 0.20176 0.51275 0.23008 0.49267 0.18154 0.49148 0.18071 -5.2778 -1.3109 1.1729 5.5632 -127.4255 -144.6962 -144.4289 -11.6758 0.2337 -0.0357 11.4247 -5.8460 -5.5787 -11.6758 0.2337 -0.0357 -136.1961 37.6665 41.4676 -3.4747 25.1666 24.5628 17.7410 24.4343 28.3970 -1.2683 -6934.4454 -2986.4678 -285.8230 30.8573 -89.6465 -107.6546 -129.1469 -45.5016 -151.4814 -1745.8829 -1355.3653 -547.5888 -44.0202 5.1146 21.3827 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.96389999999985 AuxInfo=1/0/N:19,15,18,20,9,11,8,12,17,14,16,10,13,4,1,3,2,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:26ClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s6s8;s9;s1s8;s5s6s11;s2s10;s9;s7s14;s3s12s16;s11;s15;s4s18s19;s6;s15;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425610 0.000000 3.129326 5.531366 0.000000 7.135859 9.440224 9.907149 0.000000 6.911997 4.942201 8.189409 5.392369 0.000000 5.308763 2.995437 6.014539 6.474401 2.314812 0.000000 5.167482 3.033374 2.994956 10.462190 7.158630 4.857189 0.000000 2.858126 4.170709 4.174659 6.166548 4.219219 2.463070 4.318531 0.000000 3.352005 5.292025 5.445743 4.684654 3.735340 2.827531 5.794872 1.483344 0.000000 4.144025 2.807840 4.622891 6.905870 3.623456 1.395215 3.749830 1.445694 2.498450 0.000000 4.772258 5.345516 6.684392 4.109881 2.442672 2.421647 6.546550 2.520574 1.438868 2.849006 0.000000 1.820405 4.617663 2.823547 7.174634 5.634707 3.719386 3.742281 1.434505 2.624450 2.425967 3.884669 0.000000 5.662549 4.362444 6.976411 5.233865 1.267454 1.400045 6.179915 2.954419 2.556698 2.493948 1.480803 4.375726 0.000000 4.596234 1.832433 4.062065 8.313072 4.719195 2.411668 2.446494 2.492308 3.812165 1.412421 4.259652 2.785513 3.742110 0.000000 3.118435 6.643073 5.827171 4.106929 4.872712 4.247735 6.773744 2.583018 1.430293 3.842460 2.431834 3.194223 3.817319 5.056052 0.000000 4.094348 2.780823 2.764023 9.090637 6.040155 3.731837 1.376886 2.941888 4.419238 2.486210 5.210994 2.481183 4.971442 1.412166 5.418269 0.000000 2.726865 4.092011 1.818299 8.533066 6.381925 4.198599 2.453715 2.493208 3.897345 2.805430 5.006203 1.405838 5.179587 2.402805 4.588125 1.429477 0.000000 5.686767 6.676182 7.934788 2.791080 2.835754 3.693264 7.959024 3.837785 2.499546 4.263922 1.417248 5.111368 2.452298 5.672654 2.819543 6.616760 6.327750 0.000000 4.377500 7.745570 7.213393 2.795675 5.081092 5.074706 8.134728 3.866581 2.482007 4.972930 2.809496 4.594525 4.285254 6.282174 1.405205 6.768983 5.988920 2.438528 0.000000 5.513456 7.751673 8.150113 1.818315 4.230417 4.844328 8.647152 4.348479 2.866531 5.133419 2.427951 5.384386 3.743921 6.531995 2.435823 7.274489 6.727728 1.395561 1.411328 0.000000 6.191774 2.455952 6.523335 7.285402 2.486823 1.026258 4.894781 3.381943 3.853462 2.086204 3.344847 4.509959 2.061205 2.573935 5.271629 3.984753 4.744035 4.500839 6.065577 5.738336 0.000000 2.342225 6.990282 5.248413 4.929786 5.855153 4.934853 6.640515 2.845220 2.192825 4.252667 3.433472 2.939934 4.728785 5.271257 1.086999 5.348953 4.294613 3.905104 2.134360 3.402791 5.948661 0.000000 6.728339 6.956738 8.836571 2.968029 2.449118 3.983026 8.589214 4.678887 3.469574 4.840314 2.158520 6.026777 2.596702 6.208291 3.912564 7.290687 7.162465 1.093904 3.446064 2.189249 4.602632 4.998255 0.000000 4.695614 8.743815 7.691546 2.926663 6.149091 6.143877 8.915462 4.749719 3.466812 5.953973 3.903210 5.265051 5.377910 7.211731 2.169340 7.571646 6.658236 3.428362 1.093953 2.178931 7.141703 2.449303 4.354435 0.000000 6.096163 2.568647 4.005895 10.946890 7.192278 4.961335 1.017101 4.911168 6.349944 4.073563 6.922364 4.560064 6.345075 2.666188 7.445926 2.082232 3.371447 8.336642 8.764844 9.149305 4.785543 7.418761 8.861524 9.607294 0.000000 5.199826 4.045946 2.516044 11.062679 8.071492 5.761077 1.017333 4.902745 6.379470 4.563567 7.271558 4.059407 7.039713 3.359434 7.212312 2.080095 2.660408 8.667697 8.605204 9.244922 5.870886 6.933947 9.366943 9.302137 1.761738 0.000000 0.3764753 0.1496306 0.1074299 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= 226 228 229 229 229 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 11026 NPrTT= 54390 LenC2= 9079 LenP2D= 28370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.33D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 225 226 226 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2522.43333388319 -2522.15821673292 0.275117150268 -2522.43145397749 -0.273237244568 -2522.67934974425 -0.247895766759 -2522.73603358537 -0.056683841121 -2522.74603834977 -0.010004764401 -2522.74869379324 -0.002655443468 -2522.74931270815 -0.000618914914 -2522.74935635743 -0.000043649278 -2522.74935917176 -0.000002814331 -2522.74952145116 -0.000162279395 -2522.74952486740 -0.000003416249 -2522.74952316176 0.000001705646 -2522.74952537641 -0.000002214651 -2522.74952539967 -0.000000023263 -2522.74952540062 -0.000000000952 -2522.74952540071 -0.000000000085 -2522.74952540065 0.000000000062 -2522.74952540072 -0.000000000073 -2522.74952540 19 2.515623735469e+03 -9.976784553341e+03 2.931460731617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200138 IEndB= 200138 NGot= 402653184 MDV= 402529467 LenX= 402529467 LenY= 402469490 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.07645144e+00 -5.15754140e-01 4.61469089e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 17 17 17 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.017342172 -0.044185676 -0.016801941 -0.019921488 0.048409455 0.007939795 -0.039078715 -0.035785028 -0.007196703 0.047052325 -0.004538634 -0.000796014 0.048186092 0.061040812 -0.012265455 0.007194602 -0.015969750 0.002834504 -0.005104477 0.000939792 -0.001847565 0.001984449 0.007414091 0.001126961 -0.008675879 0.001015957 -0.000546789 -0.000166299 0.004139034 -0.000022438 0.002894691 0.006579205 -0.001653162 -0.006328984 0.025007471 0.013534796 -0.054054721 -0.037497840 0.010386018 0.017064072 -0.042011210 -0.009084510 -0.003344895 -0.008062412 0.003314756 0.003499340 -0.003254538 0.002861915 0.013939112 0.037122886 0.007387603 0.000095485 0.008679593 -0.000977022 0.003551127 -0.005597790 0.002594090 -0.025583328 0.001253086 -0.000928103 0.002684724 -0.003869662 -0.000710651 -0.000173798 0.000106000 -0.001993185 -0.002050952 -0.000129629 0.000989458 0.000548558 -0.000844895 0.001118424 0.000220793 0.009406705 0.002100224 -0.001774003 -0.009367026 -0.001365007 0.061040812 0.018727953 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2522.77876695733 -2522.77877236751 -0.000005410174 -2522.77877175214 0.000000615363 -2522.77894424003 -0.000172487888 -2522.77894713450 -0.000002894463 -2522.77894348184 0.000003652654 -2522.77894769068 -0.000004208840 -2522.77894783291 -0.000000142230 -2522.77894783385 -0.000000000935 -2522.77894783391 -0.000000000061 -2522.77894783384 0.000000000064 -2522.77894783396 -0.000000000119 -2522.77894783 12 2.514362838470e+03 -9.889256971291e+03 2.888224637799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200138 IEndB= 200138 NGot= 402653184 MDV= 402529467 LenX= 402529467 LenY= 402469490 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.747824 -100.738022 -100.732563 -100.710698 -18.750429 -14.067237 -14.047643 -10.022580 -10.008740 -10.007079 -10.002921 -9.997165 -9.993865 -9.979373 -9.965526 -9.959144 -9.944610 -9.936372 -9.931276 -9.929986 -9.226674 -9.216896 -9.211824 -9.189684 -7.052216 -7.042923 -7.039131 -7.038165 -7.037939 -7.028665 -7.028536 -7.023821 -7.023045 -7.015500 -7.001767 -7.001253 -0.970170 -0.908605 -0.891997 -0.845685 -0.825702 -0.821258 -0.799960 -0.783249 -0.772764 -0.722318 -0.716666 -0.692015 -0.676973 -0.621481 -0.608792 -0.595429 -0.562883 -0.542837 -0.538553 -0.509480 -0.496143 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562.000497 562.098635 2.514362838470D+03 PT3909.800S Fri Mar 9 15:31:02 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl O N N C C C C C C C C C C C C C H H H H H H 0.060519 0.019616 0.057458 0.006061 -0.206432 -0.492400 -0.695633 0.495041 0.329426 0.493326 0.105840 -0.487919 0.008573 -0.828615 -0.340157 0.971673 -0.572282 -0.326448 -0.226934 -0.175147 0.337979 0.262451 0.293225 0.257176 0.325786 0.327818 0.00000 -14.06724 -14.04764 -10.02258 -10.00874 -10.00708 -10.00292 -9.99717 -9.99386 -9.97937 -9.96553 -9.95914 -9.94461 -9.93637 -9.93128 -9.92999 -9.22667 -9.21690 -9.21182 -9.18968 -7.05222 -7.04292 -7.03913 -7.03817 -7.03794 -7.02866 -7.02854 -7.02382 -7.02304 -7.01550 -7.00177 -7.00125 -0.97017 -0.90861 -0.89200 -0.84569 -0.82570 -0.82126 -0.79996 -0.78325 -0.77276 -0.72232 -0.71667 -0.69202 -0.67697 -0.62148 -0.60879 -0.59543 -0.56288 -0.54284 -0.53855 -0.50948 -0.49614 -0.47397 -0.46752 -0.44631 -0.43383 -0.42949 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217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74385 1.22399 0.97511 1.00922 1.09439 0.92872 1.80286 1.78291 1.80153 0.22693 0.22889 0.22771 0.92862 0.67062 0.90465 0.90497 0.59048 0.95039 0.74384 1.22401 0.97488 1.00977 1.08790 0.93871 1.79983 1.78445 1.80306 0.22734 0.22869 0.22767 0.88740 0.69066 0.92336 0.89620 0.61238 0.97567 0.74384 1.22400 0.97494 1.00967 1.09216 0.92753 1.79316 1.79128 1.80281 0.22792 0.22806 0.22767 0.80295 0.77875 0.92033 0.75609 0.72372 0.97021 0.74384 1.22401 0.97470 1.01016 1.08990 0.92656 1.78164 1.80343 1.80238 0.22891 0.22714 0.22783 0.65522 0.93338 0.91321 0.55731 0.96415 0.97579 1.13252 0.85917 0.97289 0.86552 1.23642 1.10409 1.03409 0.38913 0.27315 0.37964 1.15914 0.83106 0.82518 0.76354 0.98626 0.99321 1.14827 0.13857 0.15445 0.45881 1.15902 0.83139 0.81353 0.75224 0.94689 1.00820 1.20469 0.18117 0.24857 0.53695 1.17422 0.81390 0.73765 0.46236 0.90173 0.87012 0.86112 -0.18318 -0.38970 0.22097 1.17435 0.81380 0.74926 0.47013 0.88988 0.92523 0.78195 -0.18298 -0.15139 0.20641 1.17431 0.81386 0.75763 0.31191 0.89430 0.87698 0.81984 -0.18942 -0.11256 0.18000 1.17430 0.81380 0.74827 0.49888 0.92220 0.89641 0.80218 -0.09780 -0.09864 0.24233 1.17442 0.81382 0.72827 0.79940 0.91572 0.77667 0.84943 0.22459 -0.04478 0.23955 1.17448 0.81389 0.78791 0.22536 0.83724 0.91667 0.75244 0.20531 0.12720 0.17083 1.17427 0.81396 0.71626 0.79000 0.90950 0.74056 0.94179 0.36214 -0.01110 0.29346 1.17436 0.81397 0.75275 0.55187 0.92116 0.94212 0.75486 0.06477 0.12649 0.23467 1.17434 0.81397 0.76396 0.27514 0.85820 0.91909 0.80889 -0.06530 -0.59329 0.15596 1.17431 0.81396 0.72103 0.73833 0.85554 0.80726 0.91500 0.15263 0.00932 0.26915 1.17435 0.81393 0.75105 0.58085 0.92083 0.95181 0.75175 0.08768 0.07280 0.19976 1.17439 0.81403 0.75528 0.53145 0.92263 0.93096 0.75877 0.03121 0.08803 0.22369 1.17448 0.81395 0.74620 0.68167 0.75788 0.95990 0.82349 -0.05362 -0.01958 0.24883 0.48062 0.17277 0.51264 0.23622 0.50358 0.19481 0.51110 0.23126 0.48648 0.18185 0.48501 0.18277 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl O N N C C C C C C C C C C C C C H H H H H H 0.004166 -0.035805 0.004898 -0.039551 -0.246621 -0.458498 -0.682656 0.530816 0.323345 0.473146 0.098069 -0.477089 -0.011334 -0.730829 -0.337007 0.889040 -0.456531 -0.304806 -0.230454 -0.133186 0.346611 0.251140 0.301608 0.257637 0.331679 0.332213 0.00000 -2.26317870e+00 -5.50821529e-01 2.39720394e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7524 -1.4000 0.6093 5.9516 -130.4663 -147.0544 -145.3630 -13.8436 -0.1139 -0.1627 10.4950 -6.0932 -4.4018 -13.8436 -0.1139 -0.1627 -148.0704 34.7045 20.2066 0.7680 27.5053 13.0184 19.7337 27.6714 13.3850 -1.1286 -7469.5535 -3214.1926 -184.0450 -59.5687 -56.6232 -194.5332 -69.1924 -33.8674 -80.5002 -1854.8910 -1427.9917 -571.8018 -24.7885 -2.1958 5.8268 0 -2522.7789478 3.877E-9 2.45E-5 7.8027509,-4.5301185,-3.2726325,-10.2924024,-0.0846589,-0.1209366 C01 [X(C13H6Cl4N2O1)] -2.2631787 -0.5508215 0.2397204 @ 0.000007150 -0.000024261 0.000012699 0.000011763 -0.000071230 -0.000008965 -0.000032259 -0.000025330 0.000001460 -0.000006120 0.000003255 0.000003280 0.000011015 0.000036148 -0.000017849 0.000017205 0.000041440 0.000006809 -0.000027408 0.000010905 0.000050846 -0.000003763 -0.000015065 0.000014062 0.000005928 0.000006413 -0.000001433 0.000012179 -0.000021251 -0.000016788 0.000019785 0.000022134 -0.000004876 -0.000009050 0.000043624 -0.000004169 -0.000031586 -0.000091466 0.000019810 -0.000069828 0.000054765 0.000006259 0.000000732 0.000006974 0.000000713 0.000016416 -0.000017499 -0.000022622 0.000057316 0.000045171 0.000001021 0.000016370 0.000001656 0.000000113 0.000019775 -0.000005972 0.000000070 -0.000038920 0.000001895 0.000001454 0.000001666 -0.000001968 -0.000005948 0.000001783 0.000001311 0.000001021 -0.000002228 -0.000002835 -0.000007043 -0.000001267 0.000006967 0.000002815 0.000009972 -0.000006573 -0.000021166 0.000013373 0.000000789 -0.000011576 341.96389999999985 AuxInfo=1/0/N:19,15,18,20,9,11,8,12,17,14,16,10,13,4,1,3,2,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:26ClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s6s8;s9;s1s8;s5s6s11;s2s10;s9;s7s14;s3s12s16;s11;s15;s4s18s19;s6;s15;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000274959 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H6Cl4N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 341.96389999999985 0 1 AuxInfo=1/0/N:19,15,18,20,9,11,8,12,17,14,16,10,13,4,1,3,2,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:26ClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s6s8;s9;s1s8;s5s6s11;s2s10;s9;s7s14;s3s12s16;s11;s15;s4s18s19;s6;s15;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24537.inp" -scrdir="/scratch/" chk=000274959-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 000274959 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 35 35 35 35 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000082 0.000026 0.001619 0.000433 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.410017e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1963.8905988209 244 552 244 87 87 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.96389999999985 AuxInfo=1/0/N:19,15,18,20,9,11,8,12,17,14,16,10,13,4,1,3,2,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:26ClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s6s8;s9;s1s8;s5s6s11;s2s10;s9;s7s14;s3s12s16;s11;s15;s4s18s19;s6;s15;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425610 0.000000 3.129326 5.531367 0.000000 7.135860 9.440224 9.907149 0.000000 6.911997 4.942201 8.189409 5.392369 0.000000 5.308762 2.995437 6.014538 6.474401 2.314812 0.000000 5.167482 3.033374 2.994956 10.462190 7.158629 4.857188 0.000000 2.858126 4.170709 4.174659 6.166548 4.219219 2.463070 4.318531 0.000000 3.352005 5.292025 5.445743 4.684655 3.735339 2.827530 5.794871 1.483344 0.000000 4.144025 2.807841 4.622891 6.905870 3.623455 1.395214 3.749830 1.445693 2.498449 0.000000 4.772258 5.345517 6.684392 4.109881 2.442672 2.421647 6.546549 2.520574 1.438868 2.849006 0.000000 1.820405 4.617664 2.823547 7.174633 5.634706 3.719386 3.742281 1.434505 2.624449 2.425967 3.884669 0.000000 5.662549 4.362445 6.976411 5.233864 1.267454 1.400046 6.179915 2.954419 2.556697 2.493947 1.480802 4.375725 0.000000 4.596233 1.832434 4.062065 8.313072 4.719195 2.411667 2.446493 2.492307 3.812164 1.412421 4.259652 2.785513 3.742110 0.000000 3.118435 6.643073 5.827170 4.106930 4.872713 4.247735 6.773744 2.583018 1.430293 3.842460 2.431834 3.194222 3.817319 5.056051 0.000000 4.094348 2.780823 2.764023 9.090636 6.040155 3.731836 1.376886 2.941888 4.419237 2.486210 5.210994 2.481184 4.971442 1.412165 5.418269 0.000000 2.726865 4.092011 1.818299 8.533065 6.381924 4.198598 2.453715 2.493207 3.897344 2.805430 5.006202 1.405838 5.179587 2.402805 4.588124 1.429477 0.000000 5.686767 6.676183 7.934788 2.791080 2.835754 3.693264 7.959024 3.837786 2.499547 4.263921 1.417247 5.111368 2.452297 5.672654 2.819543 6.616760 6.327749 0.000000 4.377500 7.745570 7.213392 2.795675 5.081092 5.074706 8.134727 3.866581 2.482007 4.972929 2.809496 4.594524 4.285253 6.282173 1.405205 6.768983 5.988919 2.438528 0.000000 5.513456 7.751674 8.150113 1.818314 4.230418 4.844329 8.647152 4.348479 2.866532 5.133419 2.427951 5.384385 3.743921 6.531995 2.435824 7.274489 6.727727 1.395561 1.411327 0.000000 6.191774 2.455953 6.523335 7.285401 2.486823 1.026259 4.894781 3.381943 3.853462 2.086204 3.344847 4.509959 2.061205 2.573936 5.271630 3.984753 4.744035 4.500839 6.065577 5.738337 0.000000 2.342226 6.990283 5.248413 4.929785 5.855153 4.934853 6.640515 2.845221 2.192825 4.252667 3.433472 2.939934 4.728785 5.271256 1.086998 5.348954 4.294613 3.905104 2.134360 3.402791 5.948661 0.000000 6.728339 6.956739 8.836571 2.968028 2.449118 3.983027 8.589213 4.678887 3.469574 4.840314 2.158520 6.026777 2.596701 6.208291 3.912565 7.290687 7.162464 1.093904 3.446064 2.189249 4.602631 4.998255 0.000000 4.695615 8.743816 7.691546 2.926663 6.149091 6.143877 8.915462 4.749719 3.466812 5.953973 3.903210 5.265051 5.377909 7.211731 2.169340 7.571647 6.658236 3.428362 1.093953 2.178931 7.141703 2.449303 4.354435 0.000000 6.096162 2.568647 4.005895 10.946890 7.192277 4.961334 1.017101 4.911167 6.349943 4.073562 6.922363 4.560064 6.345074 2.666187 7.445926 2.082232 3.371448 8.336641 8.764843 9.149305 4.785543 7.418761 8.861523 9.607294 0.000000 5.199826 4.045946 2.516045 11.062679 8.071492 5.761077 1.017333 4.902745 6.379470 4.563568 7.271558 4.059408 7.039713 3.359434 7.212312 2.080095 2.660409 8.667698 8.605204 9.244923 5.870886 6.933948 9.366943 9.302138 1.761738 0.000000 C13H6Cl4N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.96389999999985 AuxInfo=1/0/N:19,15,18,20,9,11,8,12,17,14,16,10,13,4,1,3,2,7,6,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.1/rA:26ClClClClO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;;;s8;s6s8;s9;s1s8;s5s6s11;s2s10;s9;s7s14;s3s12s16;s11;s15;s4s18s19;s6;s15;s18;s19;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3764753 0.1496306 0.1074299 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= 11026 NPrTT= 54390 LenC2= 9079 LenP2D= 28370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 1.33D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 225 226 226 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2522.48098473364 -2521.79621124724 0.684773486404 -2522.23086165559 -0.434650408351 -2522.55355794310 -0.322696287510 -2522.75836184677 -0.204803903670 -2522.75329884957 0.005062997200 -2522.75869805507 -0.005399205499 -2522.77859157068 -0.019893515614 -2522.77873811129 -0.000146540609 -2522.77880014610 -0.000062034810 -2522.77880693459 -0.000006788490 -2522.77880758701 -0.000000652413 -2522.77895800083 -0.000150413827 -2522.77896204538 -0.000004044552 -2522.77896127591 0.000000769473 -2522.77896215481 -0.000000878899 -2522.77896217293 -0.000000018120 -2522.77896217431 -0.000000001382 -2522.77896217439 -0.000000000073 -2522.77896217442 -0.000000000031 -2522.77896217447 -0.000000000053 -2522.77896217 21 2.514362810062e+03 -9.889256918275e+03 2.888224547217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200530 IEndB= 200530 NGot= 402653184 MDV= 402529075 LenX= 402529075 LenY= 402469098 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 81 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 81 NMatS0= 81 NMatT0= 0 NMatD0= 81 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.69D-14 1.23D-09 XBig12= 1.14D+03 2.29D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.69D-14 1.23D-09 XBig12= 1.73D+02 1.69D+00. 78 vectors produced by pass 2 Test12= 1.69D-14 1.23D-09 XBig12= 1.35D+00 1.67D-01. 78 vectors produced by pass 3 Test12= 1.69D-14 1.23D-09 XBig12= 2.53D-03 7.57D-03. 76 vectors produced by pass 4 Test12= 1.69D-14 1.23D-09 XBig12= 9.44D-07 7.96D-05. 29 vectors produced by pass 5 Test12= 1.69D-14 1.23D-09 XBig12= 1.48D-10 1.51D-06. 3 vectors produced by pass 6 Test12= 1.69D-14 1.23D-09 XBig12= 2.99D-14 2.66D-08. 1 vectors produced by pass 7 Test12= 1.69D-14 1.23D-09 XBig12= 2.43D-16 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 421 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.024 -0.556 232.719 -2.872 3.759 72.142 713.859 -29.494 516.578 -12.282 15.230 109.764 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2699.300S Fri Mar 9 15:42:48 2018 -100.74782 -100.73802 -100.73256 -100.71070 -18.75043 -14.06724 -14.04764 -10.02258 -10.00874 -10.00708 -10.00292 -9.99717 -9.99387 -9.97937 -9.96553 -9.95914 -9.94461 -9.93637 -9.93128 -9.92998 -9.22667 -9.21690 -9.21183 -9.18969 -7.05222 -7.04292 -7.03913 -7.03817 -7.03794 -7.02866 -7.02854 -7.02382 -7.02305 -7.01550 -7.00177 -7.00126 -0.97017 -0.90861 -0.89200 -0.84569 -0.82570 -0.82126 -0.79996 -0.78325 -0.77276 -0.72232 -0.71667 -0.69202 -0.67697 -0.62148 -0.60879 -0.59543 -0.56288 -0.54284 -0.53855 -0.50948 -0.49614 -0.47397 -0.46752 -0.44631 -0.43383 -0.42949 -0.42835 -0.42090 -0.41015 -0.39966 -0.39685 -0.38026 -0.37238 -0.36686 -0.35189 -0.34726 -0.34119 -0.33842 -0.31988 -0.31335 -0.31094 -0.30772 -0.30455 -0.28204 -0.27453 -0.26771 -0.24993 -0.24515 -0.22506 -0.22328 -0.20372 -0.09871 -0.08714 -0.07954 -0.06682 -0.05032 -0.03031 -0.02024 -0.00698 0.00323 0.04780 0.05933 0.07208 0.09101 0.09990 0.11830 0.13004 0.14407 0.14684 0.15574 0.16616 0.17067 0.17987 0.19183 0.19556 0.21442 0.22499 0.23042 0.23380 0.24591 0.25213 0.25698 0.26474 0.27219 0.27856 0.28757 0.29394 0.30346 0.31903 0.32382 0.33225 0.34214 0.34699 0.35061 0.35406 0.35562 0.35760 0.36354 0.37558 0.37732 0.38374 0.39681 0.39738 0.41731 0.42158 0.42980 0.43917 0.44957 0.45535 0.46844 0.47814 0.48422 0.48584 0.50195 0.50465 0.51258 0.52753 0.53793 0.56083 0.57773 0.58433 0.60421 0.60534 0.62961 0.63336 0.63801 0.65180 0.66030 0.66358 0.67602 0.68366 0.68629 0.69369 0.71127 0.71926 0.74366 0.75022 0.76920 0.77879 0.79327 0.80106 0.81935 0.83423 0.84082 0.86215 0.86463 0.91646 0.92791 0.93172 0.96086 0.97205 1.00268 1.00983 1.01650 1.02712 1.04234 1.07521 1.09427 1.11375 1.11946 1.14492 1.16424 1.18974 1.19509 1.22163 1.24096 1.26693 1.33576 1.40959 1.43331 1.44563 1.70794 5.83274 5.84068 5.85571 5.86710 5.86857 5.87661 5.87830 5.90047 5.90276 5.90415 5.91858 5.99388 8.74629 8.81561 8.83196 8.92304 22.19393 22.40314 22.48832 22.52323 22.55395 22.55978 22.59889 22.64441 22.66781 22.69492 22.70874 22.76134 22.77611 31.45569 31.48575 41.56015 217.64238 217.72000 217.74110 217.84085 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl Cl Cl O N N C C C C C C C C C C C C C H H H H H H 0.004172 -0.035802 0.004906 -0.039569 -0.246621 -0.458527 -0.682669 0.530793 0.323333 0.473244 0.098006 -0.477202 -0.011298 -0.730768 -0.336990 0.889119 -0.456604 -0.304781 -0.230486 -0.133154 0.346611 0.251138 0.301608 0.257647 0.331680 0.332214 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl O N N C C C C C C C C C C C C C 0.004172 -0.035802 0.004906 -0.039569 -0.246621 -0.111916 -0.018775 0.530793 0.323333 0.473244 0.098006 -0.477202 -0.011298 -0.730768 -0.085852 0.889119 -0.456604 -0.003173 0.027161 -0.133154 0.00000 2.26234695e+00 -5.32214156e-01 -2.85451143e-01 3.62024159e+02 -5.56465587e-01 2.32718599e+02 -2.87240774e+00 3.75899319e+00 7.21419607e+01 -0.0023 -0.0016 -0.0014 0.8531 3.9946 4.5112 28.2414 46.3363 59.8222 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2277 46.3359 59.8221 101.8359 120.8914 132.4278 151.5422 196.7263 204.6453 214.4494 236.8605 251.3999 275.4758 300.9442 313.8839 327.7621 335.2385 345.6544 388.5427 411.8713 432.8210 451.0296 477.9875 498.3773 503.7583 523.1390 549.3891 587.2479 592.8505 649.9713 653.4800 664.7251 680.1142 730.5786 750.0992 775.1377 782.8692 809.6988 827.6296 832.2264 887.5896 935.5736 966.1518 1016.7887 1060.5620 1085.3508 1086.9061 1114.8515 1171.4860 1219.6377 1281.6283 1284.6883 1327.0869 1358.1170 1375.6553 1386.6441 1404.9238 1444.7212 1462.6181 1509.5819 1527.3393 1558.3557 1597.3839 1607.9365 1631.8004 1638.4026 3166.3288 3170.1043 3234.2963 3487.5185 3541.4365 3685.5507 11.3656 9.0036 18.2735 8.5419 12.7730 10.5921 6.2369 23.6422 12.4440 7.7750 20.7500 15.2411 7.7370 14.3479 14.2732 4.9270 7.3180 7.1691 5.8054 9.7097 4.3144 8.7172 1.0848 5.7936 1.3038 3.6018 8.3111 6.8522 9.0243 7.4300 4.0055 5.6386 6.2793 6.7337 1.7892 10.1982 3.6501 3.1103 6.5336 2.0944 8.1281 1.4168 1.3575 7.4610 3.8194 1.8422 2.3770 4.1040 1.6424 2.5999 1.6456 4.0723 5.9343 3.1818 4.3210 6.7086 4.5093 6.1873 2.6115 4.9781 6.8430 8.1553 3.3050 2.7283 5.0212 2.4430 1.0921 1.0928 1.0914 1.0760 1.0450 1.1044 0.0053 0.0114 0.0385 0.0522 0.1100 0.1094 0.0844 0.5391 0.3071 0.2107 0.6859 0.5675 0.3459 0.7656 0.8285 0.3119 0.4846 0.5047 0.5164 0.9705 0.4762 1.0448 0.1460 0.8478 0.1949 0.5808 1.4780 1.3923 1.8688 1.8494 1.0078 1.4679 1.7113 2.1176 0.5931 3.6102 1.3180 1.2014 2.6368 0.8547 3.7728 0.7307 0.7466 4.5447 2.5311 1.2786 1.6545 3.0053 1.3280 2.2786 1.5926 3.9599 6.1577 3.4578 4.8179 7.5999 5.2440 7.6088 3.2916 6.6839 9.4052 11.6688 4.9686 4.1561 7.8776 3.8638 6.4509 6.4706 6.7268 7.7108 7.7217 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