Gaussian 09 GINC-KIMIK2073 CBGUSER 000283849 EM64L-G09RevD.01 26-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 289.0715999999999 0 1 AuxInfo=1/0/N:12,13,10,11,17,16,14,9,15,2,1,8,7,5,6,4,3/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:26ClClSOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s9;s9;s10;s11;s1s12s13;s4s7s8;s4;s2s16;s10;s11;s8;s12;s13;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6244.inp" -scrdir="/scratch/" chk=000283849.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 000283849 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 7 8 8 9 9 10 10 11 11 12 12 13 13 16 16 16 17 17 14 17 5 6 8 9 15 16 15 15 20 10 11 12 18 13 19 14 21 14 22 17 23 24 25 26 1.722 1.7829 1.4443 1.4338 1.7628 1.7141 1.3815 1.4565 1.2164 1.3882 1.036 1.4011 1.4028 1.398 1.1011 1.3948 1.0983 1.3963 1.0909 1.3997 1.0905 1.5176 1.1067 1.1093 1.1069 1.1123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 8 15 3 3 15 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 4 4 7 4 4 4 17 17 23 2 2 2 16 16 25 3 3 3 3 3 3 4 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 16 16 16 17 17 17 17 17 17 6 8 9 8 9 9 16 15 20 20 10 11 11 12 18 18 13 19 19 14 21 21 14 22 22 12 13 13 7 8 8 17 23 24 23 24 24 16 25 26 25 26 26 120.8133 101.0443 110.3707 107.2746 111.2888 104.1785 116.842 123.6697 119.3083 116.7868 120.3484 119.3324 120.3112 120.1053 120.3358 119.5538 120.242 120.1059 119.6513 118.6108 120.5183 120.8706 118.5088 120.802 120.6892 118.9783 118.7998 122.2218 124.078 109.4659 126.4464 110.4331 108.9546 100.3683 112.0417 113.3139 111.0745 108.9254 108.4278 107.9868 111.7786 111.4636 108.1428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 9 9 5 5 6 6 8 8 16 16 15 15 15 3 3 20 20 3 3 11 11 3 3 10 10 9 9 18 18 9 9 19 19 10 10 21 21 11 11 22 22 4 4 4 23 23 23 24 24 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 15 15 16 16 16 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 20 15 20 15 20 10 11 10 11 10 11 7 8 17 23 24 4 7 4 7 12 18 12 18 13 19 13 19 14 21 14 21 14 22 14 22 1 13 1 13 1 12 1 12 2 25 26 2 25 26 2 25 26 -173.3406 12.4164 59.2677 -114.9753 -58.8141 126.9429 -172.4728 6.5052 -35.4927 143.4853 79.7945 -101.2275 0.4958 -178.4326 70.7045 -52.758 -169.4597 -172.343 8.7605 2.0339 -176.8627 178.8336 -1.9884 -0.1344 179.0437 -178.8801 0.8131 0.0983 179.7915 0.0967 179.8904 -179.0878 0.7059 -0.0258 179.9712 -179.7204 0.2765 179.9669 -0.0247 0.174 -179.8176 179.9976 -0.0108 0.0007 179.9923 56.3631 176.1549 -62.6873 178.0178 -62.1904 58.9673 -55.3333 64.4584 -174.3838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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= 8778 NPrTT= 43159 LenC2= 7497 LenP2D= 23381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 7.01D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00493 0.00719 0.00832 0.01053 0.01860 0.01971 0.02071 0.02095 0.02105 0.02113 0.02114 0.02121 0.02128 0.02134 0.02267 0.05133 0.05602 0.05751 0.05915 0.06865 0.10237 0.10944 0.12072 0.12954 0.14208 0.15248 0.15933 0.15999 0.16002 0.16010 0.16196 0.16310 0.18508 0.19503 0.21940 0.22046 0.22487 0.22616 0.23304 0.24567 0.24868 0.25000 0.25339 0.26318 0.28158 0.29237 0.29662 0.30792 0.31548 0.32554 0.32748 0.32962 0.33255 0.33670 0.33876 0.34101 0.34726 0.34793 0.41055 0.41680 0.41976 0.42040 0.45221 0.45481 0.45998 0.46645 0.47343 0.52374 0.57086 0.97990 1.00293 RFO step: Lambda=-4.00284168D-08. 1 2 3 0.00209376 0.00000162 0.00000000 0.00000088 0.00000009 0.00000009 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 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 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 3.42994 3.56026 3.06445 3.04869 3.51257 3.55371 2.65240 2.80423 2.37390 2.61362 1.93934 2.65356 2.65384 2.66887 2.06529 2.66859 2.06823 2.66640 2.06555 2.66631 2.06560 2.87720 2.09191 2.07907 2.08124 2.07629 2.13121 1.76114 1.90703 1.91246 1.91542 1.80442 2.01081 2.14036 1.99155 2.11840 2.07076 2.03974 2.17184 2.05012 2.11231 2.12073 2.05407 2.10924 2.11972 2.07760 2.10141 2.10418 2.07371 2.10466 2.10480 2.07253 2.07164 2.13900 2.18387 1.89886 2.20034 1.97123 1.89985 1.81268 1.89811 1.95282 1.92773 1.94608 1.84514 1.85794 1.92219 1.96018 1.92809 -3.13194 0.27934 0.88198 -1.98992 -1.15917 2.25211 -2.88827 0.21130 -0.50833 2.59124 1.53074 -1.65288 0.04664 -3.07866 1.35289 -0.75711 -2.81101 -2.92894 0.22914 -0.07619 3.08189 3.10029 -0.04843 0.00415 3.13862 -3.10251 0.02049 -0.00564 3.11736 0.00136 3.13906 -3.13307 0.00462 0.00154 3.13919 -3.12133 0.01631 -3.14151 -0.00531 0.00399 3.14019 3.14001 0.00380 0.00236 -3.13384 1.12012 -3.12039 -0.96355 -3.05208 -1.00940 1.14745 -0.91787 1.12481 -3.00153 -0.00003 0.00001 -0.00008 -0.00004 -0.00001 0.00003 0.00002 -0.00003 -0.00005 -0.00006 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 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 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 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 0.00000 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 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00005 -0.00017 -0.00009 0.00010 -0.00006 0.00011 -0.00005 -0.00003 -0.00017 -0.00004 -0.00003 -0.00002 0.00004 0.00000 0.00007 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00011 0.00003 0.00010 -0.00004 -0.00011 -0.00012 0.00010 0.00002 0.00010 0.00015 -0.00013 0.00006 0.00008 -0.00002 0.00000 0.00002 -0.00003 0.00007 -0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00002 -0.00004 0.00006 -0.00008 0.00000 0.00008 0.00011 0.00004 0.00006 -0.00002 -0.00008 -0.00011 -0.00005 -0.00002 0.00005 0.00004 -0.00002 0.00000 0.00079 -0.00029 0.00066 -0.00042 0.00087 -0.00021 0.00098 0.00108 0.00113 0.00122 0.00097 0.00106 0.00015 0.00023 -0.00088 -0.00095 -0.00088 -0.00094 -0.00086 0.00020 0.00028 0.00004 0.00009 -0.00006 -0.00001 -0.00007 -0.00011 0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00005 0.00004 0.00002 0.00000 0.00004 0.00001 -0.00005 -0.00003 -0.00003 -0.00001 -0.00019 -0.00022 -0.00021 -0.00009 -0.00012 -0.00011 -0.00029 -0.00032 -0.00031 -0.00006 0.00004 -0.00002 0.00001 -0.00004 0.00007 0.00001 -0.00008 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00007 -0.00010 -0.00008 0.00002 0.00009 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00006 0.00002 0.00000 0.00001 -0.00008 0.00009 -0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00002 -0.00001 0.00027 0.00012 0.00030 0.00016 0.00029 0.00014 0.00067 0.00060 0.00065 0.00059 0.00068 0.00062 -0.00003 -0.00014 0.00024 0.00012 0.00017 -0.00018 -0.00028 -0.00003 -0.00014 -0.00004 -0.00002 0.00003 0.00005 0.00003 0.00001 -0.00004 -0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00005 0.00004 0.00006 -0.00005 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00021 0.00025 0.00024 0.00029 0.00033 0.00032 0.00032 0.00036 0.00036 -0.00003 0.00009 -0.00019 -0.00008 0.00006 0.00001 0.00012 -0.00013 -0.00005 -0.00019 -0.00004 -0.00004 -0.00003 0.00003 0.00000 0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00010 -0.00002 0.00012 -0.00003 -0.00013 -0.00005 0.00000 -0.00007 0.00012 0.00024 -0.00017 0.00007 0.00010 -0.00004 -0.00001 0.00004 -0.00005 0.00009 -0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00003 -0.00007 0.00010 0.00011 0.00005 -0.00002 0.00006 -0.00010 -0.00012 -0.00007 0.00000 0.00005 0.00008 -0.00004 -0.00002 0.00106 -0.00017 0.00097 -0.00026 0.00116 -0.00007 0.00165 0.00168 0.00178 0.00181 0.00165 0.00169 0.00012 0.00009 -0.00064 -0.00083 -0.00071 -0.00112 -0.00115 0.00017 0.00015 0.00000 0.00007 -0.00003 0.00003 -0.00004 -0.00009 -0.00001 -0.00007 0.00004 0.00001 -0.00002 -0.00005 0.00004 0.00005 0.00009 0.00010 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00004 0.00021 0.00022 0.00022 0.00004 0.00004 0.00005 3.42990 3.56035 3.06426 3.04861 3.51264 3.55371 2.65251 2.80409 2.37385 2.61343 1.93930 2.65353 2.65381 2.66890 2.06529 2.66864 2.06823 2.66640 2.06554 2.66632 2.06559 2.87721 2.09192 2.07907 2.08121 2.07626 2.13131 1.76113 1.90715 1.91243 1.91529 1.80436 2.01081 2.14029 1.99167 2.11864 2.07060 2.03981 2.17194 2.05008 2.11231 2.12077 2.05402 2.10934 2.11968 2.07756 2.10144 2.10418 2.07369 2.10468 2.10481 2.07250 2.07161 2.13906 2.18384 1.89879 2.20043 1.97134 1.89990 1.81266 1.89818 1.95272 1.92761 1.94601 1.84514 1.85799 1.92227 1.96013 1.92807 -3.13089 0.27917 0.88295 -1.99018 -1.15802 2.25204 -2.88662 0.21298 -0.50655 2.59305 1.53240 -1.65119 0.04676 -3.07857 1.35225 -0.75794 -2.81172 -2.93006 0.22799 -0.07602 3.08203 3.10029 -0.04836 0.00412 3.13866 -3.10255 0.02040 -0.00565 3.11730 0.00140 3.13907 -3.13309 0.00457 0.00158 3.13923 -3.12124 0.01641 -3.14154 -0.00532 0.00399 3.14020 3.13999 0.00377 0.00234 -3.13388 1.12014 -3.12036 -0.96351 -3.05187 -1.00919 1.14766 -0.91783 1.12485 -3.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.008321 0.002094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.551273e-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 1 2 3 3 3 3 4 4 7 8 8 9 9 10 10 11 11 12 12 13 13 16 16 16 17 17 14 17 5 6 8 9 15 16 15 15 20 10 11 12 18 13 19 14 21 14 22 17 23 24 25 26 1.815 1.884 1.6216 1.6133 1.8588 1.8805 1.4036 1.4839 1.2562 1.3831 1.0263 1.4042 1.4044 1.4123 1.0929 1.4122 1.0945 1.411 1.093 1.411 1.0931 1.5225 1.107 1.1002 1.1013 1.0987 -DE/DX = 0.0|-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 = -0.0001|-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 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 5 5 5 6 6 8 15 3 3 15 3 3 10 9 9 12 9 9 13 10 10 14 11 11 14 1 1 12 4 4 7 4 4 4 17 17 23 2 2 2 16 16 25 3 3 3 3 3 3 4 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 16 16 16 17 17 17 17 17 17 6 8 9 8 9 9 16 15 20 20 10 11 11 12 18 18 13 19 19 14 21 21 14 22 22 12 13 13 7 8 8 17 23 24 23 24 24 16 25 26 25 26 26 122.1092 100.9062 109.2647 109.5761 109.7456 103.3854 115.2109 122.6334 114.1073 121.3754 118.6461 116.8685 124.4374 117.4633 121.0266 121.5088 117.6896 120.8508 121.4508 119.0375 120.4017 120.5604 118.8151 120.5882 120.5963 118.7472 118.6963 122.5559 125.1264 108.7964 126.0699 112.9431 108.8532 103.8587 108.754 111.8885 110.4509 111.5022 105.7188 106.4519 110.1335 112.3099 110.4714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 9 9 5 5 6 6 8 8 16 16 15 15 15 3 3 20 20 3 3 11 11 3 3 10 10 9 9 18 18 9 9 19 19 10 10 21 21 11 11 22 22 4 4 4 23 23 23 24 24 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 15 15 16 16 16 15 15 15 15 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 15 20 15 20 15 20 10 11 10 11 10 11 7 8 17 23 24 4 7 4 7 12 18 12 18 13 19 13 19 14 21 14 21 14 22 14 22 1 13 1 13 1 12 1 12 2 25 26 2 25 26 2 25 -179.4472 16.0049 50.5338 -114.014 -66.4158 129.0363 -165.4854 12.1067 -29.1251 148.467 87.7051 -94.7028 2.6723 -176.3943 77.515 -43.3795 -161.059 -167.8157 13.1288 -4.3654 176.579 177.6335 -2.7746 0.2379 179.8299 -177.7606 1.1739 -0.3229 178.6117 0.0779 179.8546 -179.5119 0.2648 0.0885 179.8623 -178.8393 0.9345 -179.9953 -0.3041 0.2284 179.9195 179.9091 0.2178 0.1353 -179.556 64.178 -178.7853 -55.2071 -174.8711 -57.8344 65.7438 -52.5901 64.4466 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 289.0715999999999 AuxInfo=1/0/N:12,13,10,11,17,16,14,9,15,2,1,8,7,5,6,4,3/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:26ClClSOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s9;s9;s10;s11;s1s12s13;s4s7s8;s4;s2s16;s10;s11;s8;s12;s13;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.793969 0.000000 6.205400 6.027363 0.000000 7.950306 2.989943 3.952496 0.000000 6.832851 6.630163 1.444269 4.713709 0.000000 6.855581 6.847639 1.433820 4.405332 2.502654 0.000000 6.282636 4.117367 3.131829 2.295940 4.413532 3.289191 0.000000 6.874289 4.507362 1.762768 2.261393 2.483685 2.581526 2.326528 0.000000 4.491489 5.925202 1.714148 4.569580 2.597644 2.603618 3.188063 2.743341 0.000000 3.985438 5.979341 2.707082 4.765180 3.885283 3.045569 2.824969 3.434381 1.401091 0.000000 3.982428 6.330090 2.694848 5.463987 2.910716 3.800594 4.371373 3.641043 1.402830 2.432066 0.000000 2.691623 6.431945 4.004997 5.788411 5.018793 4.406470 3.835557 4.669060 2.425412 1.398049 2.810345 0.000000 2.691990 6.760177 3.994911 6.377817 4.301670 4.960222 5.089273 4.822061 2.425792 2.812468 1.394824 2.448115 0.000000 1.721986 6.792791 4.483457 6.496509 5.158542 5.177562 4.843366 5.220448 2.769504 2.402895 2.401766 1.396339 1.399727 0.000000 6.873399 3.726640 2.783463 1.381541 3.806325 3.216099 1.216353 1.388175 3.289994 3.435712 4.337463 4.556593 5.272558 5.339115 0.000000 8.411088 2.690143 5.191411 1.456548 6.096061 5.481068 2.736424 3.614111 5.576610 5.457777 6.509580 6.303708 7.237621 7.125074 2.418141 0.000000 7.657864 1.782852 5.684753 2.442979 6.614284 6.166242 3.038915 4.235611 5.623088 5.353272 6.373496 5.889015 6.834304 6.595695 3.032570 1.517625 0.000000 4.855991 5.999057 2.872722 4.457313 4.250462 2.757180 2.283038 3.400273 2.175750 1.101110 3.431442 2.164620 3.913504 3.402833 3.126579 5.011232 5.074271 0.000000 4.852159 6.624812 2.846019 5.719841 2.491664 4.093043 5.010856 3.767865 2.172495 3.426989 1.098267 3.908598 2.160426 3.400632 4.725907 6.906439 6.874103 4.338006 0.000000 7.629411 4.496667 2.443033 2.346387 2.609446 3.316868 3.203735 1.035963 3.552108 4.401397 4.204950 5.586813 5.430096 5.996671 2.072793 3.801780 4.524399 4.432676 4.083395 0.000000 2.847977 6.792162 4.873263 6.263151 5.997921 5.066546 4.159771 5.423786 3.417365 2.166454 3.901205 1.090887 3.435038 2.168630 5.081390 6.558744 6.054237 2.495222 4.999465 6.384929 0.000000 2.843834 7.337669 4.860978 7.208515 4.916981 5.904971 6.093222 5.658877 3.419217 3.902946 2.166243 3.432937 1.090528 2.169475 6.189318 8.089633 7.614142 5.003972 2.496657 6.144704 4.330939 0.000000 8.591174 3.696057 5.314888 2.096103 6.378017 5.317239 2.619276 3.936416 5.734414 5.428706 6.830821 6.308890 7.555183 7.303173 2.646943 1.106746 2.188319 4.780242 7.322778 4.296419 6.438766 8.489736 0.000000 9.413730 2.890180 5.920133 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.22404 0.97445 1.00986 1.09023 0.92438 1.79557 1.79007 1.80317 0.22769 0.22785 0.22687 0.83446 0.76771 0.93349 0.79803 0.66768 0.93815 0.74381 1.22406 0.97359 1.01246 1.08182 0.91959 1.80315 1.80321 1.78228 0.22755 0.22734 0.22878 0.92580 0.92867 0.66593 0.97138 0.96761 0.50783 0.74090 1.22758 0.97495 1.00624 1.15690 0.37749 1.79735 1.80084 1.80124 0.20925 0.20788 0.20685 0.71606 0.76111 0.76823 0.47445 0.42083 0.18854 1.13233 0.85935 0.94843 0.87489 1.02306 1.17803 1.24504 0.18901 0.37757 0.42986 1.13252 0.85904 0.95752 1.02168 1.21938 1.11908 1.07839 0.45518 0.36987 0.35074 1.13254 0.85901 0.96189 1.01745 1.21700 1.21055 0.98478 0.42675 0.41814 0.26298 1.13242 0.85926 0.96784 0.84166 1.23895 1.11584 1.06972 0.39272 0.33374 0.31315 1.15921 0.83103 0.81087 0.81770 0.96197 1.05457 1.08830 0.27148 0.33080 0.38388 1.17417 0.81394 0.74775 0.51910 0.87521 0.87561 0.94411 0.16390 -0.00344 0.03823 1.17440 0.81399 0.76196 0.52037 0.82590 0.86229 0.91925 0.11575 -0.04296 0.17262 1.17438 0.81402 0.75633 0.54279 0.81193 0.90583 0.89732 0.09736 0.11315 0.11592 1.17434 0.81407 0.75314 0.51842 0.83009 0.90741 0.89706 0.09169 0.15395 0.07022 1.17435 0.81408 0.75344 0.51053 0.85040 0.87242 0.91039 0.17648 -0.00750 0.12351 1.17442 0.81395 0.76173 0.60647 0.82064 0.82575 0.94027 0.12491 0.02127 0.05347 1.17446 0.81438 0.80548 0.08355 0.82403 0.84607 0.82777 0.03569 0.05963 0.11103 1.17442 0.81418 0.75198 0.58186 0.86607 0.78470 0.93837 0.13086 0.03509 0.18400 1.17432 0.81420 0.73064 0.76018 0.98677 0.92379 0.73953 0.28754 0.15691 0.05371 0.50082 0.19390 0.50579 0.20476 0.46814 0.13991 0.51101 0.21822 0.51103 0.21872 0.50852 0.25179 0.50856 0.23767 0.50650 0.22057 0.50122 0.19289 1.0835 -3.4166 -0.0439 3.5846 -107.2195 -131.4020 -121.2415 1.1082 9.9797 -9.1050 12.7348 -11.4477 -1.2871 1.1082 9.9797 -9.1050 61.0350 42.1538 54.2863 26.6678 25.0416 45.8533 -16.2220 20.2400 34.0799 -13.4119 -4943.5817 -2565.0402 -762.6403 -172.4628 130.1307 -63.1257 -224.3290 -23.4598 -220.1734 -1247.3905 -957.2206 -578.7612 -140.0406 -10.8752 6.5050 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 0 289.0715999999999 AuxInfo=1/0/N:12,13,10,11,17,16,14,9,15,2,1,8,7,5,6,4,3/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:26ClClSOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s9;s9;s10;s11;s1s12s13;s4s7s8;s4;s2s16;s10;s11;s8;s12;s13;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.772160 0.000000 6.439350 6.611353 0.000000 8.363019 3.262841 4.041585 0.000000 7.116576 7.301817 1.621637 4.907482 0.000000 7.143451 7.477409 1.613295 4.572497 2.830832 0.000000 6.698408 4.614070 3.186146 2.361602 4.636488 3.340299 0.000000 7.146110 4.912842 1.858774 2.265813 2.688001 2.840296 2.353051 0.000000 4.559844 6.648038 1.880540 4.796503 2.859796 2.861661 3.377432 2.934262 0.000000 4.099339 6.834359 2.835503 5.105710 4.129766 3.187058 3.138293 3.676196 1.404205 0.000000 4.097028 7.009268 2.809939 5.606255 3.076804 4.059921 4.534906 3.726512 1.404353 2.484825 0.000000 2.783656 7.365440 4.143792 6.164937 5.250832 4.563545 4.198507 4.904168 2.407403 1.412305 2.851287 0.000000 2.782900 7.526648 4.128014 6.583739 4.475293 5.209787 5.320288 4.942503 2.410284 2.856142 1.412155 2.474742 0.000000 1.815046 7.676052 4.624479 6.802352 5.362684 5.384931 5.154293 5.402077 2.744799 2.433111 2.430156 1.411000 1.410952 0.000000 7.249556 4.148690 2.853174 1.403588 4.009705 3.362810 1.256213 1.383068 3.498539 3.749048 4.471819 4.893307 5.464965 5.614621 0.000000 8.862151 2.823196 5.282037 1.483933 6.313921 5.603558 2.776958 3.630763 5.793498 5.799324 6.665429 6.706609 7.464993 7.459888 2.438542 0.000000 8.272163 1.884006 5.898962 2.506327 6.945160 6.422716 3.234792 4.324134 5.952529 5.841003 6.651960 6.461666 7.199748 7.092744 3.156888 1.522546 0.000000 4.974929 6.857410 2.957132 4.852473 4.472057 2.797711 2.645886 3.666675 2.179054 1.092906 3.466273 2.191444 3.948746 3.436434 3.485531 5.412979 5.613765 0.000000 4.974625 7.182401 2.910708 5.753892 2.580809 4.341415 5.087111 3.763696 2.178630 3.466355 1.094462 3.945270 2.192000 3.435268 4.761317 6.959490 7.037916 4.354180 0.000000 7.893915 4.942299 2.463033 2.413852 2.688203 3.505834 3.261074 1.026256 3.707428 4.617147 4.255886 5.808455 5.527290 6.164030 2.108095 3.894670 4.670251 4.672482 4.036519 0.000000 2.913166 7.785655 5.014694 6.708143 6.238575 5.191936 4.576644 5.690749 3.408578 2.179852 3.944199 1.093040 3.459769 2.180365 5.468850 7.048019 6.725568 2.536660 5.038259 6.646340 0.000000 2.912571 8.057003 4.991297 7.377878 5.063393 6.168875 6.305355 5.750227 3.411948 3.949071 2.181726 3.460042 1.093068 2.180726 6.352422 8.284732 7.939599 5.041761 2.539489 6.211660 4.354470 0.000000 8.888429 3.798853 5.319508 2.118762 6.539144 5.331770 2.513543 3.911160 5.830206 5.626377 6.874684 6.559518 7.652885 7.490166 2.593738 1.106993 2.151126 5.051354 7.283560 4.357192 6.775612 8.561325 0.000000 9.911685 2.970188 6.040589 2.048075 6.918842 6.347626 3.798633 4.304229 6.733219 6.835348 7.560801 7.779772 8.421346 8.496776 3.289404 1.100199 2.185760 6.444472 7.750900 4.342010 8.144008 9.201760 1.812998 0.000000 8.899729 2.426254 6.877109 3.451532 7.993728 7.264875 3.999194 5.352596 6.879253 6.614684 7.621056 7.145376 8.081787 7.843938 4.109458 2.164596 1.101343 6.301174 8.069096 5.721716 7.267201 8.830174 2.471930 2.558348 0.000000 7.199016 2.434989 5.407744 2.766998 6.544521 5.979539 2.724670 4.052910 5.169291 4.944547 5.850022 5.444126 6.274461 6.070127 2.913983 2.189849 1.098726 4.792308 6.350615 4.581369 5.682237 7.033054 2.554618 3.106780 1.807367 0.000000 0.3815900 0.1821494 0.1411445 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= 196 196 196 196 196 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 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= 8778 NPrTT= 43159 LenC2= 7342 LenP2D= 22673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.45D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 194 194 194 194 194 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2020.23435280220 -2020.02656329318 0.207789509013 -2020.59670757904 -0.570144285852 -2020.53208202086 0.064625558174 -2020.75747375532 -0.225391734461 -2020.82869864045 -0.071224885127 -2020.83228028030 -0.003581639847 -2020.83293462903 -0.000654348731 -2020.83304845854 -0.000113829513 -2020.83305388052 -0.000005421980 -2020.83305674357 -0.000002863052 -2020.83305609456 0.000000649018 -2020.83305728327 -0.000001188712 -2020.83305746567 -0.000000182400 -2020.83305751299 -0.000000047320 -2020.83305751647 -0.000000003478 -2020.83305751669 -0.000000000221 -2020.83305751675 -0.000000000061 -2020.83305751675 -0.000000000006 -2020.83305752 19 2.016131563719e+03 -8.010362085616e+03 2.355984053738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.26269809e-01 -1.34420181e+00 -1.72798397e-02 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.025754441 -0.035026934 -0.005904628 0.002269316 -0.005147332 -0.039763573 0.040491913 -0.105882140 -0.040295636 0.001366011 0.018194939 -0.010147348 -0.032666689 0.122676858 -0.136820478 -0.002788334 0.055808322 0.191049400 -0.024266989 -0.034178154 0.042713060 0.043366037 -0.014970770 -0.012670630 -0.036961277 -0.052933765 -0.008442695 0.007876496 0.000653514 0.019319765 0.002863866 0.013529670 -0.012976388 0.002995968 0.000667263 0.005444080 -0.001147837 0.001702787 -0.003492224 0.011590541 0.016470324 0.000949802 0.013798776 0.033180581 -0.033215710 0.010113486 0.003665548 0.004618070 -0.006506023 -0.011492082 0.033549659 -0.004340798 0.000681043 -0.004868658 0.000510929 -0.000558435 0.002080279 -0.009422263 -0.001321363 0.005572497 -0.000279623 -0.000893528 0.000867411 -0.001052055 -0.000198934 -0.001218374 0.001056710 -0.003403540 -0.000397183 -0.001282667 -0.008350109 0.004961129 0.000146528 0.004196515 -0.000163389 0.008022420 0.002929722 -0.000748237 0.191049400 0.037288848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2020.91547743776 -2020.91549704208 -0.000019604326 -2020.91549601442 0.000001027663 -2020.91549715553 -0.000001141112 -2020.91549719344 -0.000000037904 -2020.91549721052 -0.000000017087 -2020.91549721227 -0.000000001750 -2020.91549721234 -0.000000000069 -2020.91549721235 -0.000000000010 -2020.91549721 9 2.014123991594e+03 -7.854894441456e+03 2.279801063644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882001. IVT= 155978 IEndB= 155978 NGot= 402653184 MDV= 147602876 LenX= 147602876 LenY= 147557491 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.729766 -100.696039 -88.339825 -18.828259 -18.796045 -18.793362 -18.778100 -14.067980 -10.079633 -10.003969 -9.987427 -9.986821 -9.973248 -9.963060 -9.960526 -9.957680 -9.956372 -9.208744 -9.174693 -7.929884 -7.034649 -7.020823 -7.020208 -7.000682 -6.986736 -6.986493 -5.949449 -5.948767 -5.946861 -1.038660 -1.009573 -0.957049 -0.913979 -0.864589 -0.847884 -0.802286 -0.784363 -0.731057 -0.729625 -0.701443 -0.660779 -0.611516 -0.604452 -0.575630 -0.561040 -0.524036 -0.509462 -0.481448 -0.467777 -0.459328 -0.452427 -0.444139 -0.437987 -0.428960 -0.420512 -0.414988 -0.403024 -0.388568 -0.384461 -0.375242 -0.364250 -0.360355 -0.329487 -0.326371 -0.294276 -0.293423 -0.282414 -0.280816 -0.276327 -0.272915 -0.269490 -0.264113 -0.263240 -0.260039 -0.255676 -0.254056 -0.120738 -0.102737 -0.084918 -0.053637 -0.044170 -0.038683 -0.038036 -0.019877 0.002023 0.041629 0.056619 0.062412 0.082548 0.086711 0.089970 0.119123 0.120266 0.128204 0.137559 0.148536 0.166760 0.171855 0.179515 0.182431 0.193094 0.218436 0.238674 0.240679 0.255676 0.261305 0.268428 0.270724 0.286652 0.293823 0.299259 0.305272 0.306588 0.316109 0.334576 0.338354 0.346778 0.357530 0.363676 0.371086 0.372451 0.378800 0.394716 0.398806 0.403633 0.422291 0.439664 0.451917 0.475127 0.480076 0.495007 0.517116 0.538310 0.557458 0.570109 0.573516 0.583115 0.597093 0.600197 0.616802 0.631950 0.653133 0.664483 0.681151 0.686290 0.691358 0.709939 0.724528 0.728693 0.742141 0.743752 0.766444 0.780260 0.783805 0.803881 0.826002 0.835761 0.850655 0.859626 0.884085 0.898711 0.913302 0.916094 0.937889 0.961308 0.967384 1.007529 1.024148 1.066297 1.076543 1.103029 1.111435 1.135433 1.145354 1.184419 1.214688 1.301038 1.338144 1.404571 1.419903 1.546445 1.660770 1.697245 5.026639 5.054055 5.102973 5.848879 5.881194 5.883476 5.893664 5.899813 5.914306 7.349866 8.631009 8.779250 22.223245 22.312018 22.435987 22.466582 22.524957 22.565195 22.581467 22.647344 22.728552 31.440056 41.405885 41.423853 41.486501 41.514521 191.590906 217.501744 217.678628 137.016871 137.017157 121.098482 29.116049 29.118112 29.118398 29.117369 22.044848 15.959928 15.956739 15.953395 15.958962 15.957658 15.954699 15.954628 15.954937 15.954812 21.398125 21.398295 18.408746 20.478906 20.497572 20.497904 20.479454 20.497565 20.497921 17.471340 17.476716 17.478049 2.412129 2.602848 2.782692 2.855193 2.174597 1.774042 2.337382 2.316262 1.637876 2.315559 2.206870 2.553004 1.971271 1.501788 1.793917 1.640512 1.504719 1.823223 2.031871 1.487628 1.527313 1.820995 1.446066 1.527673 1.396128 2.336432 2.138006 1.582182 1.199359 1.331484 1.970140 2.033997 1.431549 1.913157 1.793901 2.369465 2.258869 2.294621 1.813217 1.823365 1.974730 2.264973 2.225085 2.322989 2.333173 2.307680 2.068429 3.168438 2.286950 1.432634 2.589980 2.521129 2.709741 2.465142 2.849641 2.917501 2.253315 1.826627 1.618059 1.552724 1.319179 1.241143 1.655514 1.309390 1.672780 1.062411 1.676404 1.391307 1.213993 1.319291 1.364659 1.752661 1.513533 1.266284 1.551173 1.657142 1.797568 1.546094 1.641560 1.674555 1.733952 1.595379 1.682717 1.597792 1.779112 1.725684 2.016095 1.546257 1.661305 2.371709 2.106832 1.848795 2.092361 1.677892 2.370535 2.088149 2.456626 2.736338 1.729430 2.160026 2.528782 2.789106 2.545623 2.279635 2.617474 2.427992 3.142791 2.586044 2.512458 2.948548 2.654371 2.674580 2.699707 2.930412 2.713624 3.066851 2.733050 2.811698 2.844989 2.748889 2.794240 2.701323 2.775441 2.865905 2.800360 2.693095 2.762565 2.828923 2.793500 2.845302 3.032392 2.970386 2.868213 2.819100 3.225221 3.055339 3.011765 3.068387 2.922895 3.379496 2.842586 2.825284 2.860708 3.449926 2.617259 2.845069 3.001169 2.832610 3.798601 4.544904 3.202189 4.639008 5.106584 5.261065 13.848462 13.835275 13.875511 16.517740 16.513579 16.579259 16.521076 16.537356 16.550754 29.749468 34.750388 34.853829 57.407085 57.395671 57.407747 57.406874 57.407316 57.379872 57.395875 57.395583 57.383918 80.073100 105.855238 105.853007 105.847640 105.844360 495.400125 561.684618 561.915803 2.014123991594D+03 PT2552.100S 2018-03-26T22:33:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl S O O O O N C C C C C C C C C H H H H H H H H H 0.022471 0.005146 1.163323 -0.257558 -0.563398 -0.491086 -0.265296 -0.709822 -0.148563 -0.123577 -0.229042 -0.210399 -0.178096 -0.142876 0.417904 -0.261524 -0.627583 0.305280 0.289456 0.391952 0.270764 0.270256 0.239684 0.253762 0.272931 0.305889 0.00000 -18.79336 -18.77810 -14.06798 -10.07963 -10.00397 -9.98743 -9.98682 -9.97325 -9.96306 -9.96053 -9.95768 -9.95637 -9.20874 -9.17469 -7.92988 -7.03465 -7.02082 -7.02021 -7.00068 -6.98674 -6.98649 -5.94945 -5.94877 -5.94686 -1.03866 -1.00957 -0.95705 -0.91398 -0.86459 -0.84788 -0.80229 -0.78436 -0.73106 -0.72962 -0.70144 -0.66078 -0.61152 -0.60445 -0.57563 -0.56104 -0.52404 -0.50946 -0.48145 -0.46778 -0.45933 -0.45243 -0.44414 -0.43799 -0.42896 -0.42051 -0.41499 -0.40302 -0.38857 -0.38446 -0.37524 -0.36425 -0.36036 -0.32949 -0.32637 -0.29428 -0.29342 -0.28241 -0.28082 -0.27633 -0.27292 -0.26949 -0.26411 -0.26324 -0.26004 -0.25568 -0.25406 -0.12074 -0.10274 -0.08492 -0.05364 -0.04417 -0.03868 -0.03804 -0.01988 0.00202 0.04163 0.05662 0.06241 0.08255 0.08671 0.08997 0.11912 0.12027 0.12820 0.13756 0.14854 0.16676 0.17185 0.17951 0.18243 0.19309 0.21844 0.23867 0.24068 0.25568 0.26131 0.26843 0.27072 0.28665 0.29382 0.29926 0.30527 0.30659 0.31611 0.33458 0.33835 0.34678 0.35753 0.36368 0.37109 0.37245 0.37880 0.39472 0.39881 0.40363 0.42229 0.43966 0.45192 0.47513 0.48008 0.49501 0.51712 0.53831 0.55746 0.57011 0.57352 0.58311 0.59709 0.60020 0.61680 0.63195 0.65313 0.66448 0.68115 0.68629 0.69136 0.70994 0.72453 0.72869 0.74214 0.74375 0.76644 0.78026 0.78381 0.80388 0.82600 0.83576 0.85065 0.85963 0.88408 0.89871 0.91330 0.91609 0.93789 0.96131 0.96738 1.00753 1.02415 1.06630 1.07654 1.10303 1.11143 1.13543 1.14535 1.18442 1.21469 1.30104 1.33814 1.40457 1.41990 1.54645 1.66077 1.69725 5.02664 5.05406 5.10297 5.84888 5.88119 5.88348 5.89366 5.89981 5.91431 7.34987 8.63101 8.77925 22.22324 22.31202 22.43599 22.46658 22.52496 22.56519 22.58147 22.64734 22.72855 31.44006 41.40589 41.42385 41.48650 41.51452 191.59091 217.50174 217.67863 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 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0.04040 0.01020 -0.24850 -0.06368 -0.36775 -0.51684 -0.13085 0.00007 0.50511 0.15900 0.38406 -0.07072 -0.50934 0.24800 -0.54681 0.11130 -0.10018 -0.08056 0.35432 0.21987 -0.26394 -1.24833 -0.06089 -0.11881 -0.03071 -0.13588 -0.19136 0.03283 0.17842 -0.22808 0.78774 -1.18026 2.42746 -0.11546 0.38061 0.15058 -0.15212 0.12352 -0.79503 -0.06042 -0.13461 0.31687 0.40458 0.16358 0.04208 -0.04568 -0.05713 0.00070 0.00248 -0.00349 -0.16677 0.00624 -0.06410 -0.06452 0.00233 -0.00158 -0.01832 -0.05362 -0.11104 0.00122 0.00050 -0.13620 -0.00165 0.00617 -0.00288 -0.06515 0.00211 -0.00677 0.01494 0.02704 -0.01244 0.00249 -0.00060 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74384 1.22401 0.97474 1.01022 1.09149 0.92803 1.79416 1.79014 1.80305 0.22816 0.22832 0.22716 0.81209 0.76252 0.92858 0.80182 0.71789 0.95450 0.74383 1.22404 0.97391 1.01258 1.08232 0.92721 1.80173 1.80289 1.78274 0.22792 0.22769 0.22925 0.90472 0.92071 0.66501 0.95896 0.98716 0.57665 0.74105 1.22736 0.97801 1.00484 1.14752 0.57418 1.79522 1.79786 1.79707 0.21047 0.20878 0.20744 0.66601 0.71264 0.71783 0.49743 0.45549 0.24932 1.13241 0.85929 0.95285 0.89101 1.00717 1.17318 1.23514 0.19681 0.38806 0.43060 1.13287 0.85886 0.98221 1.01530 1.21075 1.05957 0.99098 0.49295 0.40154 0.37867 1.13289 0.85883 0.98575 1.01628 1.21247 1.21034 0.83183 0.47343 0.46903 0.28195 1.13252 0.85919 0.97236 0.86041 1.22910 1.10293 1.05264 0.40891 0.35383 0.31162 1.15933 0.83097 0.82138 0.81468 0.93913 1.04693 1.06744 0.28461 0.31953 0.35935 1.17445 0.81392 0.75238 0.56207 0.82605 0.81116 0.93718 0.15489 0.03342 -0.00516 1.17441 0.81404 0.76211 0.53186 0.82840 0.84742 0.93098 0.11993 -0.00655 0.16771 1.17439 0.81406 0.75760 0.54403 0.81316 0.89156 0.90696 0.10043 0.13168 0.10113 1.17438 0.81409 0.75567 0.52676 0.82410 0.88801 0.90284 0.09800 0.15342 0.05974 1.17438 0.81410 0.75569 0.52154 0.84130 0.85473 0.91819 0.16528 0.01109 0.12366 1.17453 0.81399 0.75643 0.63569 0.79577 0.79702 0.93323 0.12320 0.04798 0.02366 1.17454 0.81441 0.80669 0.11135 0.80917 0.83000 0.82339 0.03892 0.07640 0.10568 1.17443 0.81420 0.75159 0.58683 0.87610 0.78628 0.92205 0.14651 0.03990 0.14681 1.17443 0.81416 0.73513 0.75965 0.97068 0.91739 0.71114 0.26176 0.13526 0.08808 0.50303 0.18995 0.50463 0.19852 0.47345 0.14762 0.50890 0.21888 0.50892 0.21866 0.50592 0.25019 0.51077 0.23134 0.50744 0.22360 0.50697 0.19568 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 S O O O O N C C C C C C C C C H H H H H H H H H -0.020718 -0.049322 1.011496 -0.266512 -0.523700 -0.472805 -0.283515 -0.643343 -0.060364 -0.170318 -0.235001 -0.197014 -0.179969 -0.101514 0.409442 -0.244702 -0.567684 0.307013 0.296852 0.378936 0.272226 0.272426 0.243891 0.257889 0.268957 0.297352 0.00000 2.43886936e-01 -1.19619827e+00 3.30760316e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6199 -3.0404 0.0841 3.1041 -111.0899 -133.1593 -121.8367 2.2115 11.2899 -10.1450 10.9387 -11.1306 0.1919 2.2115 11.2899 -10.1450 49.9027 46.2802 53.2284 25.2674 34.7344 62.1838 -24.9172 20.4580 35.8936 -16.6912 -5996.8089 -2670.2147 -839.7216 -116.2822 261.4333 -20.8696 -256.0255 37.1886 -252.0906 -1450.0648 -1131.0098 -606.5764 -182.4498 16.6249 22.7454 0 -2020.9154972 7.051E-9 2.622E-5 8.1326557,-8.2753612,0.1427055,1.6442181,8.3938002,-7.5425585 C01 [X(C9H9Cl2N1O4S1)] 0.2438869 -1.1961983 0.033076 @ 0.000015789 0.000031200 -0.000007010 0.000008053 0.000000798 -0.000008940 0.000012816 0.000079575 -0.000016813 0.000039896 -0.000024324 0.000003945 0.000019032 -0.000051293 0.000055334 0.000007278 -0.000022450 -0.000034244 0.000023814 0.000024483 -0.000028339 0.000070071 -0.000010983 0.000023914 -0.000049051 -0.000060484 -0.000003979 0.000016349 0.000035749 0.000008486 0.000039146 0.000039198 -0.000003866 -0.000013642 -0.000010150 -0.000006201 -0.000013728 -0.000007084 -0.000014039 -0.000018172 -0.000014812 -0.000008752 -0.000104240 0.000000700 0.000024336 -0.000041759 0.000017192 -0.000008584 0.000008002 -0.000017437 0.000019877 -0.000002706 -0.000001007 -0.000004540 0.000002901 0.000004198 -0.000001662 -0.000011320 -0.000002342 0.000008829 -0.000006096 0.000003873 -0.000010085 0.000005229 0.000007956 -0.000004353 0.000010630 -0.000001256 0.000005221 -0.000001380 -0.000012020 0.000008174 -0.000018452 -0.000009409 -0.000002145 0.000001542 0.000000128 0.000005436 289.0715999999999 AuxInfo=1/0/N:12,13,10,11,17,16,14,9,15,2,1,8,7,5,6,4,3/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:26ClClSOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s9;s9;s10;s11;s1s12s13;s4s7s8;s4;s2s16;s10;s11;s8;s12;s13;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000283849 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H9Cl2NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 289.0715999999999 0 1 AuxInfo=1/0/N:12,13,10,11,17,16,14,9,15,2,1,8,7,5,6,4,3/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:26ClClSOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s9;s9;s10;s11;s1s12s13;s4s7s8;s4;s2s16;s10;s11;s8;s12;s13;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6924.inp" -scrdir="/scratch/" chk=000283849-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 000283849 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000194 0.000061 0.105827 0.033647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.876296e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.0538566162 212 480 212 76 76 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 0 289.0715999999999 AuxInfo=1/0/N:12,13,10,11,17,16,14,9,15,2,1,8,7,5,6,4,3/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:26ClClSOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s9;s9;s10;s11;s1s12s13;s4s7s8;s4;s2s16;s10;s11;s8;s12;s13;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.772160 0.000000 6.439350 6.611353 0.000000 8.363019 3.262840 4.041586 0.000000 7.116576 7.301816 1.621637 4.907482 0.000000 7.143452 7.477408 1.613295 4.572497 2.830832 0.000000 6.698408 4.614071 3.186146 2.361602 4.636487 3.340298 0.000000 7.146110 4.912842 1.858775 2.265813 2.688001 2.840295 2.353051 0.000000 4.559844 6.648038 1.880540 4.796503 2.859796 2.861661 3.377432 2.934262 0.000000 4.099339 6.834358 2.835503 5.105710 4.129766 3.187058 3.138293 3.676196 1.404205 0.000000 4.097029 7.009268 2.809939 5.606256 3.076804 4.059922 4.534907 3.726512 1.404354 2.484826 0.000000 2.783656 7.365440 4.143792 6.164937 5.250832 4.563545 4.198507 4.904169 2.407403 1.412305 2.851288 0.000000 2.782900 7.526648 4.128013 6.583739 4.475292 5.209787 5.320288 4.942503 2.410283 2.856142 1.412155 2.474742 0.000000 1.815046 7.676051 4.624479 6.802352 5.362684 5.384931 5.154293 5.402077 2.744799 2.433111 2.430156 1.411001 1.410951 0.000000 7.249556 4.148690 2.853174 1.403589 4.009704 3.362810 1.256213 1.383068 3.498539 3.749048 4.471819 4.893307 5.464965 5.614621 0.000000 8.862151 2.823196 5.282037 1.483933 6.313921 5.603558 2.776959 3.630763 5.793499 5.799324 6.665430 6.706609 7.464993 7.459888 2.438543 0.000000 8.272164 1.884006 5.898962 2.506326 6.945160 6.422715 3.234793 4.324134 5.952529 5.841003 6.651961 6.461666 7.199748 7.092745 3.156889 1.522546 0.000000 4.974929 6.857410 2.957132 4.852474 4.472058 2.797711 2.645886 3.666675 2.179055 1.092906 3.466274 2.191443 3.948746 3.436434 3.485531 5.412980 5.613766 0.000000 4.974626 7.182401 2.910708 5.753892 2.580808 4.341415 5.087111 3.763697 2.178630 3.466355 1.094462 3.945271 2.192000 3.435268 4.761317 6.959491 7.037916 4.354180 0.000000 7.893915 4.942299 2.463034 2.413853 2.688203 3.505834 3.261075 1.026257 3.707428 4.617147 4.255886 5.808455 5.527290 6.164030 2.108095 3.894671 4.670251 4.672483 4.036519 0.000000 2.913166 7.785655 5.014693 6.708143 6.238574 5.191936 4.576643 5.690748 3.408578 2.179852 3.944200 1.093040 3.459769 2.180366 5.468850 7.048019 6.725568 2.536660 5.038260 6.646340 0.000000 2.912572 8.057002 4.991297 7.377879 5.063394 6.168875 6.305355 5.750227 3.411948 3.949072 2.181726 3.460043 1.093069 2.180725 6.352422 8.284733 7.939599 5.041761 2.539489 6.211660 4.354471 0.000000 8.888429 3.798853 5.319509 2.118762 6.539144 5.331770 2.513544 3.911160 5.830207 5.626377 6.874685 6.559518 7.652885 7.490166 2.593738 1.106993 2.151125 5.051355 7.283561 4.357192 6.775612 8.561325 0.000000 9.911685 2.970188 6.040589 2.048075 6.918841 6.347625 3.798633 4.304229 6.733219 6.835347 7.560801 7.779772 8.421345 8.496776 3.289404 1.100198 2.185759 6.444472 7.750900 4.342010 8.144008 9.201759 1.812997 0.000000 8.899729 2.426254 6.877110 3.451532 7.993728 7.264875 3.999194 5.352596 6.879253 6.614683 7.621057 7.145376 8.081787 7.843938 4.109458 2.164596 1.101344 6.301175 8.069097 5.721716 7.267201 8.830174 2.471929 2.558347 0.000000 7.199016 2.434989 5.407744 2.766998 6.544521 5.979539 2.724670 4.052910 5.169292 4.944547 5.850022 5.444125 6.274460 6.070127 2.913984 2.189849 1.098726 4.792308 6.350615 4.581370 5.682237 7.033054 2.554618 3.106780 1.807367 0.000000 C9H9Cl2NO4S 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 0 289.0715999999999 AuxInfo=1/0/N:12,13,10,11,17,16,14,9,15,2,1,8,7,5,6,4,3/E:(1,2)(3,4)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:26ClClSOO1O1O1NC3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;s3;s3;;s3;s3;s9;s9;s10;s11;s1s12s13;s4s7s8;s4;s2s16;s10;s11;s8;s12;s13;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3815899 0.1821494 0.1411445 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= 8778 NPrTT= 43159 LenC2= 7342 LenP2D= 22673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.45D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 193 193 193 193 194 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2020.26151542132 -2019.56940718940 0.692108231918 -2020.42318005464 -0.853772865243 -2020.24074589790 0.182434156742 -2020.72141849600 -0.480672598094 -2020.83278158471 -0.111363088711 -2020.90817081492 -0.075389230217 -2020.91365788508 -0.005487070158 -2020.91507569582 -0.001417810744 -2020.91529587108 -0.000220175250 -2020.91530760371 -0.000011732632 -2020.91530982737 -0.000002223658 -2020.91549459072 -0.000184763358 -2020.91549404807 0.000000542650 -2020.91549455381 -0.000000505738 -2020.91549491810 -0.000000364287 -2020.91549494848 -0.000000030381 -2020.91549494904 -0.000000000557 -2020.91549494934 -0.000000000304 -2020.91549494942 -0.000000000082 -2020.91549494943 -0.000000000004 -2020.91549495 21 2.014124152364e+03 -7.854894654642e+03 2.279801150713e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882345. IVT= 156322 IEndB= 156322 NGot= 402653184 MDV= 147602532 LenX= 147602532 LenY= 147557147 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= 22578 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= 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259734022. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.28D-14 1.23D-09 XBig12= 3.44D+02 5.57D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.28D-14 1.23D-09 XBig12= 2.51D+02 3.56D+00. 78 vectors produced by pass 2 Test12= 1.28D-14 1.23D-09 XBig12= 8.53D-01 1.62D-01. 78 vectors produced by pass 3 Test12= 1.28D-14 1.23D-09 XBig12= 1.16D-03 3.61D-03. 72 vectors produced by pass 4 Test12= 1.28D-14 1.23D-09 XBig12= 3.29D-07 4.87D-05. 13 vectors produced by pass 5 Test12= 1.28D-14 1.23D-09 XBig12= 4.67D-11 7.01D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.23D-09 XBig12= 9.34D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.472 -30.045 157.870 5.563 7.778 145.932 271.609 -66.032 289.604 5.784 22.900 372.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1425.900S 2018-03-26T22:39:44.000+02:00 -100.72977 -100.69604 -88.33981 -18.82826 -18.79604 -18.79336 -18.77811 -14.06797 -10.07964 -10.00397 -9.98743 -9.98682 -9.97325 -9.96306 -9.96053 -9.95769 -9.95637 -9.20874 -9.17469 -7.92987 -7.03465 -7.02082 -7.02021 -7.00068 -6.98674 -6.98649 -5.94944 -5.94876 -5.94685 -1.03866 -1.00957 -0.95705 -0.91398 -0.86459 -0.84789 -0.80229 -0.78436 -0.73106 -0.72962 -0.70144 -0.66078 -0.61152 -0.60445 -0.57563 -0.56104 -0.52404 -0.50946 -0.48145 -0.46778 -0.45933 -0.45243 -0.44414 -0.43799 -0.42896 -0.42051 -0.41499 -0.40302 -0.38857 -0.38446 -0.37524 -0.36425 -0.36036 -0.32949 -0.32637 -0.29428 -0.29342 -0.28241 -0.28082 -0.27632 -0.27291 -0.26949 -0.26411 -0.26324 -0.26003 -0.25568 -0.25406 -0.12074 -0.10274 -0.08492 -0.05363 -0.04417 -0.03868 -0.03803 -0.01988 0.00204 0.04163 0.05662 0.06242 0.08255 0.08671 0.08997 0.11912 0.12027 0.12820 0.13757 0.14853 0.16676 0.17186 0.17952 0.18243 0.19311 0.21845 0.23867 0.24067 0.25567 0.26129 0.26842 0.27073 0.28666 0.29381 0.29926 0.30529 0.30658 0.31610 0.33460 0.33836 0.34679 0.35753 0.36366 0.37107 0.37245 0.37879 0.39474 0.39880 0.40362 0.42229 0.43968 0.45193 0.47514 0.48008 0.49501 0.51712 0.53832 0.55746 0.57013 0.57352 0.58315 0.59709 0.60020 0.61685 0.63197 0.65313 0.66448 0.68117 0.68627 0.69137 0.70996 0.72454 0.72870 0.74215 0.74376 0.76645 0.78026 0.78380 0.80391 0.82599 0.83577 0.85065 0.85963 0.88410 0.89871 0.91330 0.91611 0.93788 0.96132 0.96740 1.00755 1.02415 1.06631 1.07655 1.10303 1.11144 1.13545 1.14536 1.18441 1.21469 1.30104 1.33815 1.40458 1.41990 1.54646 1.66079 1.69725 5.02663 5.05406 5.10299 5.84888 5.88117 5.88347 5.89366 5.89980 5.91431 7.34989 8.63101 8.77925 22.22324 22.31201 22.43598 22.46658 22.52496 22.56519 22.58147 22.64734 22.72855 31.44006 41.40589 41.42386 41.48650 41.51452 191.59092 217.50174 217.67863 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 S O O O O N C C C C C C C C C H H H H H H H H H -0.020747 -0.049286 1.011576 -0.266514 -0.523728 -0.472815 -0.283547 -0.643393 -0.060358 -0.170319 -0.234953 -0.197091 -0.179958 -0.101460 0.409503 -0.244716 -0.567716 0.306984 0.296829 0.378938 0.272256 0.272423 0.243891 0.257898 0.268961 0.297346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl S O O O O N C C C C C C C C C -0.020747 -0.049286 1.011576 -0.266514 -0.523728 -0.472815 -0.283547 -0.264456 -0.060358 0.136664 0.061875 0.075165 0.092465 -0.101460 0.409503 0.257072 -0.001409 0.00000 -1.99299274e-01 -1.16361627e+00 -3.12852562e-01 1.77471681e+02 -3.00446085e+01 1.57870194e+02 5.56288202e+00 7.77847193e+00 1.45931954e+02 -5.7528 -3.5843 -0.0014 -0.0011 -0.0009 4.7231 14.8725 26.4503 38.9840 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 14.8367 26.4294 38.9790 50.2167 72.4271 81.4167 107.3725 123.7481 126.7373 170.6229 202.0817 211.3475 229.3064 243.9603 276.7317 289.4352 338.4264 372.2894 390.4244 407.1547 410.5966 456.8207 490.7048 506.9919 534.0850 604.5756 610.3473 652.7787 669.8618 696.9528 699.7500 706.1614 808.3658 820.1771 824.7246 835.0276 917.4581 951.0699 952.7337 969.1253 973.3986 980.2386 1017.4839 1046.2348 1067.3456 1069.7552 1109.7362 1127.1739 1177.4164 1180.1949 1242.5204 1286.5219 1299.9844 1330.4954 1374.1900 1381.9328 1384.6454 1432.9610 1443.5809 1450.4798 1566.3921 1593.9085 1636.3869 3015.1173 3061.6122 3119.4516 3149.4455 3160.6280 3172.8519 3182.8389 3189.7100 3522.5532 14.6893 5.3806 13.6910 4.7480 13.1963 6.2315 7.3078 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