Gaussian 09 GINC-KIMIK2024 CBGUSER 000104388 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 209.00839999999994 0 1 AuxInfo=1/0/N:9,10,13,11,12,7,8,5,6,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s2s5;s4;s4;s7;s8;s11s12;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5597.inp" -scrdir="/scratch/" chk=000104388.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 (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 1 2 3 4 4 4 5 5 5 7 8 9 9 9 10 10 10 11 11 12 12 13 7 8 6 6 9 10 6 7 8 11 12 14 15 16 17 18 19 13 20 13 21 22 1.7281 1.728 1.2347 1.4032 1.4561 1.4614 1.4619 1.3949 1.3948 1.3949 1.3949 1.0938 1.0929 1.0939 1.0902 1.0941 1.094 1.3948 1.0871 1.395 1.0871 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 6 6 7 3 3 4 1 1 5 2 2 5 4 4 4 14 14 15 4 4 4 17 17 18 7 7 13 8 8 13 11 11 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 7 8 8 4 5 5 5 11 11 5 12 12 14 15 16 15 16 16 17 18 19 18 19 19 13 20 20 13 21 21 12 22 22 119.7097 124.6288 115.6614 119.9919 120.0074 120.0007 124.6647 116.6565 118.6749 121.7473 118.2526 120.0001 121.7453 118.2555 119.9992 108.7822 111.7363 108.7827 108.9554 109.6162 108.947 113.1531 108.4955 108.4756 108.6317 108.683 109.3512 120.0008 120.9507 119.0485 120.0025 120.9438 119.0537 119.9968 120.0088 119.9944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 2 2 5 5 7 7 20 20 8 8 21 21 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 5 3 5 14 15 16 14 15 16 17 18 19 17 18 19 3 4 3 4 1 11 1 11 2 12 2 12 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 22 -0.008 179.257 179.9907 -0.7443 120.2335 -0.0946 -120.4124 -59.7653 179.9066 59.5888 -0.5843 -121.211 120.0932 179.4144 58.7877 -59.908 90.0033 -89.3202 -89.9884 90.6881 0.0036 179.9944 179.9952 -0.0139 -0.0028 -179.9991 -179.9945 0.0092 179.9958 0.0028 0.0046 -179.9884 -179.9918 -0.0058 0.0046 179.9906 0.0093 -179.9962 -179.9975 -0.003 -0.0139 179.9916 179.9998 0.0053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 5460 NPrTT= 26863 LenC2= 5050 LenP2D= 16710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 5.88D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00880 0.00949 0.01112 0.01269 0.01467 0.01650 0.01839 0.02056 0.02156 0.02156 0.02157 0.02157 0.02157 0.02162 0.02174 0.07391 0.07419 0.07512 0.07684 0.15189 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16057 0.16297 0.16967 0.22190 0.23509 0.24729 0.24992 0.24997 0.25000 0.25001 0.25237 0.25736 0.28470 0.32712 0.34346 0.34359 0.34372 0.34450 0.34496 0.34800 0.35152 0.35177 0.35289 0.36906 0.37087 0.37767 0.42391 0.42594 0.44996 0.46419 0.46478 0.46483 0.48600 0.88741 RFO step: Lambda=-9.01007941D-06. 1 2 3 0.00202549 0.00000503 0.00000000 0.00000335 0.00000235 0.00000235 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.44424 3.44404 2.40020 2.61428 2.78290 2.77580 2.88232 2.67459 2.67457 2.66048 2.66051 2.09151 2.08011 2.09149 2.07922 2.09242 2.09250 2.66982 2.06616 2.66982 2.06615 2.06849 2.07562 2.17565 2.03192 2.12333 2.12325 2.02816 2.15469 2.08296 2.04554 2.07443 2.06347 2.14519 2.07433 2.06368 2.14507 1.92780 1.89183 1.92778 1.90896 1.89819 1.90917 1.93038 1.92660 1.92740 1.89322 1.89329 1.89195 2.07260 2.09636 2.11422 2.07270 2.09626 2.11422 2.10259 2.09028 2.09031 -0.00114 3.13914 -3.14112 -0.00084 2.08998 -0.00116 -2.09253 -1.05309 3.13895 1.04758 -0.00773 -2.10310 2.08823 3.13544 1.04007 -1.05179 1.50281 -1.63752 -1.49419 1.64866 0.15580 -3.00129 -3.12292 0.00317 -0.15640 3.00135 3.12232 -0.00313 3.12999 -0.01545 0.00380 3.14155 -3.12943 0.01589 -0.00389 3.14143 -0.01108 3.13556 3.13440 -0.00215 0.01112 -3.13552 -3.13423 0.00231 0.00036 0.00036 -0.00117 -0.00011 -0.00031 0.00012 -0.00100 -0.00033 -0.00029 -0.00035 -0.00035 -0.00016 -0.00022 -0.00016 -0.00017 -0.00018 -0.00017 0.00000 -0.00011 0.00000 -0.00011 -0.00011 0.00013 -0.00011 -0.00002 0.00009 0.00011 -0.00019 0.00051 -0.00091 0.00040 0.00007 -0.00027 0.00020 0.00007 -0.00028 0.00021 -0.00012 0.00002 -0.00015 0.00005 0.00016 0.00005 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00003 -0.00002 0.00013 -0.00011 -0.00004 0.00014 -0.00011 -0.00016 0.00008 0.00008 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00004 -0.00002 0.00000 0.00003 -0.00002 0.00005 0.00000 -0.00002 -0.00007 -0.00007 -0.00005 0.00002 0.00004 0.00007 0.00005 -0.00002 -0.00004 -0.00002 0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00004 -0.00001 0.00001 -0.00005 -0.00004 0.00001 -0.00001 0.00004 0.00230 0.00229 -0.00013 -0.00078 0.00040 -0.00025 0.00018 -0.00027 -0.00027 -0.00039 -0.00039 -0.00016 -0.00005 -0.00017 -0.00003 -0.00013 -0.00014 0.00001 -0.00019 0.00001 -0.00019 -0.00002 0.00011 -0.00038 0.00027 0.00061 0.00054 -0.00138 0.00044 -0.00111 0.00068 -0.00065 -0.00050 0.00114 -0.00063 -0.00051 0.00113 -0.00029 0.00030 -0.00025 0.00012 0.00003 0.00010 0.00008 -0.00015 -0.00024 0.00005 0.00003 0.00024 -0.00043 0.00004 0.00039 -0.00043 0.00003 0.00039 -0.00004 0.00002 0.00002 0.00005 -0.00016 0.00020 -0.00001 0.00022 0.00006 -0.00010 0.00008 -0.00008 -0.00024 0.00011 0.00010 0.00005 0.00026 0.00025 0.00019 -0.00136 -0.00116 0.00078 0.00099 0.00325 0.00286 0.00134 0.00095 -0.00324 -0.00287 -0.00133 -0.00096 -0.00036 -0.00052 0.00003 -0.00013 0.00036 0.00050 0.00000 0.00014 -0.00105 -0.00037 -0.00089 -0.00021 0.00104 0.00036 0.00090 0.00022 0.00029 0.00028 -0.00113 0.00013 -0.00107 0.00059 -0.00264 -0.00049 -0.00041 -0.00047 -0.00045 -0.00031 -0.00060 -0.00029 -0.00043 -0.00038 -0.00034 0.00017 -0.00016 0.00015 -0.00015 -0.00026 0.00042 -0.00022 -0.00020 0.00029 0.00045 -0.00020 0.00183 -0.00299 0.00116 0.00059 -0.00077 0.00019 0.00059 -0.00081 0.00024 -0.00036 -0.00049 -0.00067 0.00021 0.00112 0.00019 -0.00046 0.00051 0.00052 -0.00044 -0.00042 0.00027 0.00020 0.00073 -0.00093 0.00013 0.00080 -0.00092 -0.00054 0.00028 0.00027 -0.00183 0.00205 -0.00233 0.00155 -0.00047 -0.00021 0.00026 -0.00001 0.00025 0.00072 0.00095 0.00146 0.00047 0.00045 0.00097 -0.00002 0.00342 -0.00030 -0.00114 -0.00486 -0.00410 -0.00305 0.00028 0.00132 0.00430 0.00304 -0.00007 -0.00133 -0.00103 0.00073 -0.00208 -0.00033 0.00082 -0.00085 0.00209 0.00042 0.00279 -0.00042 0.00101 -0.00220 -0.00279 0.00042 -0.00110 0.00211 0.00259 0.00257 -0.00126 -0.00064 -0.00068 0.00034 -0.00246 -0.00076 -0.00068 -0.00086 -0.00085 -0.00047 -0.00065 -0.00046 -0.00046 -0.00050 -0.00048 0.00018 -0.00035 0.00016 -0.00034 -0.00028 0.00053 -0.00059 0.00007 0.00090 0.00098 -0.00158 0.00227 -0.00410 0.00183 -0.00006 -0.00127 0.00133 -0.00005 -0.00132 0.00137 -0.00066 -0.00019 -0.00091 0.00034 0.00115 0.00029 -0.00038 0.00036 0.00029 -0.00039 -0.00039 0.00051 -0.00023 0.00077 -0.00053 -0.00029 0.00083 -0.00053 -0.00059 0.00030 0.00029 -0.00178 0.00189 -0.00214 0.00154 -0.00025 -0.00016 0.00016 0.00007 0.00017 0.00048 0.00106 0.00156 0.00051 0.00071 0.00122 0.00017 0.00205 -0.00146 -0.00036 -0.00387 -0.00085 -0.00019 0.00162 0.00228 0.00106 0.00017 -0.00140 -0.00229 -0.00140 0.00021 -0.00206 -0.00046 0.00119 -0.00034 0.00209 0.00056 0.00174 -0.00079 0.00011 -0.00241 -0.00175 0.00078 -0.00020 0.00233 3.44683 3.44661 2.39894 2.61364 2.78222 2.77614 2.87985 2.67383 2.67389 2.65962 2.65967 2.09104 2.07946 2.09103 2.07875 2.09191 2.09202 2.67000 2.06581 2.66998 2.06581 2.06822 2.07615 2.17505 2.03199 2.12423 2.12423 2.02658 2.15696 2.07886 2.04737 2.07437 2.06220 2.14652 2.07428 2.06236 2.14644 1.92715 1.89164 1.92686 1.90930 1.89934 1.90945 1.93000 1.92696 1.92769 1.89283 1.89289 1.89246 2.07237 2.09713 2.11369 2.07241 2.09709 2.11368 2.10200 2.09058 2.09060 -0.00293 3.14103 3.13993 0.00070 2.08973 -0.00131 -2.09238 -1.05302 3.13912 1.04806 -0.00667 -2.10153 2.08874 3.13615 1.04129 -1.05162 1.50486 -1.63898 -1.49455 1.64479 0.15495 -3.00149 -3.12131 0.00545 -0.15534 3.00151 3.12092 -0.00542 3.12860 -0.01524 0.00175 3.14110 -3.12824 0.01555 -0.00180 -3.14120 -0.00935 3.13477 3.13451 -0.00456 0.00937 -3.13474 -3.13444 0.00464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001171 0.000226 0.007741 0.002024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.960284e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 4 4 5 5 5 7 8 9 9 9 10 10 10 11 11 12 12 13 7 8 6 6 9 10 6 7 8 11 12 14 15 16 17 18 19 13 20 13 21 22 1.8226 1.8225 1.2701 1.3834 1.4726 1.4689 1.5253 1.4153 1.4153 1.4079 1.4079 1.1068 1.1007 1.1068 1.1003 1.1073 1.1073 1.4128 1.0934 1.4128 1.0934 1.0946 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0012|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 6 6 9 6 6 7 3 3 4 1 1 5 2 2 5 4 4 4 14 14 15 4 4 4 17 17 18 7 7 13 8 8 13 11 11 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 9 10 10 7 8 8 4 5 5 5 11 11 5 12 12 14 15 16 15 16 16 17 18 19 18 19 19 13 20 20 13 21 21 12 22 22 118.9243 124.6553 116.4204 121.6581 121.653 116.2051 123.4546 119.3448 117.2005 118.8562 118.2279 122.9102 118.8501 118.2401 122.9036 110.455 108.3937 110.4534 109.3754 108.7585 109.3872 110.6024 110.3862 110.4318 108.4736 108.4773 108.4008 118.7512 120.1126 121.1359 118.7571 120.1069 121.1356 120.4695 119.7642 119.7657 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0009|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 9 9 10 10 6 6 6 10 10 10 6 6 6 9 9 9 7 7 8 8 6 6 8 8 6 6 7 7 1 1 5 5 2 2 5 5 7 7 20 20 8 8 21 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 5 3 5 14 15 16 14 15 16 17 18 19 17 18 19 3 4 3 4 1 11 1 11 2 12 2 12 13 20 13 20 13 21 13 21 12 22 12 22 11 22 11 -0.0654 179.8593 180.0271 -0.0482 119.7472 -0.0663 -119.8933 -60.3378 179.8487 60.0218 -0.443 -120.4985 119.6467 179.6474 59.5919 -60.2629 86.1049 -93.823 -85.611 94.4611 8.9265 -171.9614 -178.9304 0.1817 -8.9609 171.9644 178.8955 -0.1791 179.3354 -0.885 0.218 179.9977 -179.303 0.9104 -0.223 -180.0096 -0.6349 179.6543 179.5878 -0.123 0.6373 -179.6519 -179.5784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.00839999999994 AuxInfo=1/0/N:9,10,13,11,12,7,8,5,6,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s2s5;s4;s4;s7;s8;s11s12;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.460363 0.000000 3.501916 3.501892 0.000000 3.598260 3.620720 2.337639 0.000000 2.732959 2.732731 2.298144 2.464738 0.000000 3.041811 3.041927 1.234740 1.403225 1.461919 0.000000 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0.00037 -0.16536 -0.29340 0.01550 0.45745 0.87831 -0.00373 -0.20151 0.02900 -0.72466 -0.00137 0.09538 0.27756 -0.81879 -0.03202 -0.00002 0.00194 -0.00907 0.00005 -0.00916 -0.00005 0.00438 0.00004 0.02016 0.01503 -0.00371 0.00015 0.00673 0.00750 -0.00005 -0.00139 0.01440 -0.00011 -0.00122 0.00113 0.00001 0.00007 0.00007 -0.00009 -0.00020 0.00100 -0.00061 -0.00077 -0.00107 -0.00004 0.00255 0.00062 0.00256 0.00037 0.00162 0.00245 -0.00064 0.00064 0.00000 0.00000 0.00009 0.00009 0.00009 0.00142 0.00344 0.00002 0.01311 0.00026 0.00004 -0.00521 -0.00547 -0.00520 -0.00002 0.00652 0.02575 -0.00030 -0.09885 -0.00009 -0.00201 -0.05326 0.00007 -0.04894 0.10404 0.00142 -0.08737 0.00268 -0.08592 -0.05168 -0.00034 0.00059 -0.00836 0.08186 0.00014 0.00044 0.00003 0.00014 0.02185 -0.01959 0.00187 0.00230 -0.14213 -0.00017 -0.01724 -0.01940 -0.03015 0.15465 -1.07494 -0.03016 0.00037 0.45222 0.02506 -0.32446 0.00411 0.36967 0.22690 -1.00483 0.05565 0.00391 -0.22977 0.00029 -0.47973 0.28213 0.15174 0.21650 -0.32485 -0.64351 -0.02227 -0.33023 2.42797 -0.05367 0.02215 -0.78893 0.07370 -0.03397 1.59345 -0.18571 -0.31204 -0.39744 0.86566 0.16168 -0.03615 -0.02809 0.50114 -0.00194 1.63178 1.26732 -0.86005 0.00498 -0.33870 2.86420 -0.44020 0.43077 -0.00437 0.00716 0.99621 -1.45143 -0.00852 -0.44833 -0.68663 -0.00225 0.28234 0.01429 -0.12863 -0.92551 0.06864 -0.50222 -0.44838 -0.47438 1.19088 0.00967 0.67901 0.32563 -0.03079 -1.25824 -2.24253 -0.00071 0.82374 -0.12499 2.96372 -0.00586 -0.00597 -0.94756 2.64921 0.00544 0.00050 0.00117 0.13647 -0.00123 -0.04316 -0.00137 -0.17978 -0.00087 -0.08257 -0.13330 0.02627 -0.00121 -0.03947 -0.06235 0.00012 0.07503 -0.02726 0.01170 0.00647 -0.04157 -0.00017 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97465 1.00928 1.09187 0.92085 1.79948 1.78703 1.80215 0.22700 0.22802 0.22731 0.88815 0.72996 0.91636 0.85566 0.60941 0.94283 0.74382 1.22403 0.97465 1.00929 1.09189 0.92085 1.79971 1.78677 1.80218 0.22698 0.22804 0.22730 0.89107 0.72668 0.91675 0.86003 0.60422 0.94323 1.13248 0.85920 0.97357 0.84977 1.29661 1.03347 1.06440 0.42642 0.37267 0.21607 1.15919 0.83115 0.82370 0.65684 0.95209 1.17960 0.94720 0.06683 0.44812 0.03992 1.17422 0.81379 0.75650 0.30244 0.92923 0.90804 0.82104 -0.08087 -0.37818 0.20540 1.17442 0.81393 0.78540 0.24071 0.90266 0.76899 0.86311 0.10753 0.18317 0.04249 1.17433 0.81382 0.74306 0.69624 0.92401 0.83558 0.84788 0.08784 -0.02120 0.24968 1.17433 0.81382 0.74303 0.69637 0.92593 0.83372 0.84796 0.08925 -0.02181 0.25011 1.17420 0.81436 0.73494 0.68663 0.77219 0.95376 0.98688 0.07285 0.19422 0.22213 1.17422 0.81438 0.73529 0.69537 0.96863 0.96112 0.77912 0.20621 0.20389 0.07488 1.17434 0.81405 0.75335 0.49525 0.90155 0.95090 0.78346 0.00248 0.14006 0.21641 1.17434 0.81405 0.75334 0.49537 0.90196 0.95041 0.78347 0.00460 0.13740 0.21660 1.17438 0.81414 0.75712 0.51540 0.94202 0.91535 0.76837 0.15004 -0.05698 0.23004 0.51569 0.25782 0.50693 0.21312 0.51565 0.25779 0.51415 0.23104 0.51558 0.25069 0.51559 0.25021 0.51519 0.22384 0.51518 0.22390 0.51797 0.23847 -0.8692 -0.0479 4.4796 4.5634 -73.4918 -90.1572 -95.1115 0.0008 4.8258 0.0627 12.7617 -3.9037 -8.8580 0.0008 4.8258 0.0627 -12.6884 -0.2533 14.3660 -7.9569 -0.2400 16.8066 -2.1106 -0.1186 1.3958 0.1165 -1591.6008 -1411.8458 -443.6200 2.3349 -33.0430 2.5588 -1.0165 12.4672 -0.4726 -503.9517 -389.0879 -311.5381 0.0469 -7.3202 0.5088 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.00839999999994 AuxInfo=1/0/N:9,10,13,11,12,7,8,5,6,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s2s5;s4;s4;s7;s8;s11s12;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.583279 0.000000 3.631847 3.624512 0.000000 3.638370 3.648256 2.337606 0.000000 2.795529 2.795339 2.416283 2.483809 0.000000 3.117851 3.117564 1.270132 1.383419 1.525257 0.000000 1.822614 4.091316 3.294109 3.402302 1.415332 2.568190 0.000000 4.091477 1.822507 3.290547 3.407065 1.415321 2.568118 2.403211 0.000000 4.630177 4.641971 2.805246 1.472647 3.846943 2.460329 4.731987 4.737109 0.000000 3.953432 3.970978 3.696437 1.468892 2.919659 2.526369 3.621038 3.629640 2.500269 0.000000 2.780527 4.628875 4.542164 4.708084 2.480020 3.873818 1.407865 2.806625 6.091909 4.711600 0.000000 4.628853 2.780620 4.539518 4.711564 2.479949 3.873739 2.806489 1.407884 6.095951 4.718299 2.452823 0.000000 4.097605 4.097675 5.041678 5.236158 2.856868 4.374853 2.427261 2.427351 6.665327 5.170643 1.412808 1.412808 0.000000 5.618019 4.653156 3.563365 2.129051 4.479388 3.190771 5.519081 5.118246 1.106779 2.787639 6.815052 6.487898 7.223162 0.000000 4.771664 4.780311 2.297687 2.098415 4.015449 2.494630 4.909715 4.913391 1.100748 3.418782 6.287852 6.290773 6.869220 1.801376 0.000000 4.637905 5.629611 3.565462 2.129023 4.478617 3.191616 5.110991 5.523304 1.106769 2.785267 6.481079 6.817571 7.220837 1.799370 1.801498 0.000000 3.644546 3.649130 3.913433 2.122653 2.410464 2.644945 2.962291 2.965127 3.438495 1.100274 3.842611 3.844773 4.211340 3.780559 4.217512 3.781964 0.000000 5.049819 3.960894 4.333702 2.125276 3.681469 3.247679 4.561359 4.072547 2.780341 1.107260 5.561284 5.159444 5.812025 2.609793 3.764872 3.164399 1.791284 0.000000 3.925454 5.064868 4.330729 2.125879 3.672168 3.243549 4.049515 4.561883 2.786047 1.107302 5.136941 5.557960 5.798598 3.176718 3.767583 2.613466 1.791360 1.796160 0.000000 2.894785 5.722156 5.348241 5.515017 3.461468 4.738033 2.173035 3.899870 6.849424 5.464861 1.093366 3.449407 2.188361 7.643426 7.043971 7.109042 4.612956 6.377169 5.716702 0.000000 5.722128 2.894923 5.344280 5.520271 3.461372 4.737921 3.899726 2.172986 6.855798 5.475064 3.449398 1.093359 2.188353 7.118935 7.048612 7.648451 4.616079 5.744868 6.378877 4.363517 0.000000 4.955279 4.955386 6.102040 6.315961 3.951462 5.468536 3.421510 3.421591 7.753070 6.169030 2.174763 2.174779 1.094599 8.295312 7.963093 8.292671 5.162190 6.773299 6.759297 2.521589 2.521606 0.000000 0.6733172 0.6290767 0.3857708 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 5460 NPrTT= 26863 LenC2= 5019 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.75D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1397.34269041509 -1397.11788565350 0.224804761589 -1397.48412876670 -0.366243113200 -1397.48583789753 -0.001709130834 -1397.59448740471 -0.108649507182 -1397.63526895080 -0.040781546082 -1397.64053008592 -0.005261135119 -1397.64105911670 -0.000529030781 -1397.64108177397 -0.000022657270 -1397.64108336137 -0.000001587406 -1397.64096447664 0.000118884732 -1397.64096428101 0.000000195635 -1397.64096452887 -0.000000247863 -1397.64096488152 -0.000000352649 -1397.64096494018 -0.000000058666 -1397.64096494146 -0.000000001273 -1397.64096494154 -0.000000000086 -1397.64096494158 -0.000000000034 -1397.64096494 18 1.393603563943e+03 -5.307033496992e+03 1.511985719436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.41957265e-01 -1.88294392e-02 1.76239378e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.021656235 -0.034084792 -0.003946537 0.021239660 0.034425237 -0.003718169 0.024703226 0.000690832 -0.048432331 -0.020284053 0.000609409 -0.018551848 0.002023828 0.000358996 0.016706201 0.019825031 -0.001233174 0.035004084 -0.024978849 0.021907903 0.004243013 -0.024872974 -0.022283088 0.004087183 -0.000098853 0.000073793 0.001055383 0.003874520 -0.000029768 -0.004755667 -0.010412097 -0.011287917 0.001172181 -0.010690481 0.011081269 0.001282692 -0.005076927 0.000086804 0.001417575 0.007241165 0.005843876 0.002970265 -0.003804423 0.000053024 -0.005247779 0.007094476 -0.005933945 0.002939918 -0.006359303 0.000080968 -0.002212193 0.002528493 0.005663204 0.007447684 0.002340643 -0.005930240 0.007517402 -0.000232570 -0.005718699 -0.000133458 -0.000317024 0.005677369 -0.000092178 -0.005399722 -0.000051059 0.001246580 0.048432331 0.013636020 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1397.65716073732 -1397.65791179981 -0.000751062491 -1397.65775141238 0.000160387425 -1397.65793368195 -0.000182269561 -1397.65794465605 -0.000010974100 -1397.65793136644 0.000013289610 -1397.65793118565 0.000000180790 -1397.65793152933 -0.000000343683 -1397.65793179201 -0.000000262682 -1397.65793184423 -0.000000052222 -1397.65793184636 -0.000000002126 -1397.65793184648 -0.000000000120 -1397.65793184647 0.000000000009 -1397.65793184647 0.000000000001 -1397.65793185 14 1.392715679233e+03 -5.267145505288e+03 1.492618464377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884445. IVT= 101250 IEndB= 101250 NGot= 939524096 MDV= 847885632 LenX= 847885632 LenY= 847858295 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.715387 -100.715298 -18.737558 -14.044141 -10.010608 -9.987616 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0.00014 0.00014 -0.00785 0.06523 0.00045 0.00212 -0.00004 -0.00002 0.01675 -0.02702 -0.00014 -0.12769 -0.00031 -0.00029 -0.00932 -0.00288 0.00606 0.24981 -1.06662 -0.17875 -0.00195 0.21108 -0.50733 -0.06741 0.02535 0.01017 -0.71448 0.66997 0.00727 0.00092 -0.00142 -0.05350 0.69700 -0.14128 0.01469 0.25683 -0.10815 -0.21972 -0.00272 -0.17460 2.61038 0.00246 -0.01303 -0.34755 -0.47106 -0.01005 0.73640 1.04338 -0.51704 -0.02460 0.77107 0.20488 0.01152 0.00843 -0.21144 -0.56070 0.00706 -1.93596 -0.43331 2.81120 -0.00559 0.00624 -0.05031 0.50996 -0.02130 1.19322 0.05334 -1.20727 -0.82466 0.00416 -0.02829 -0.69017 0.71834 -0.00144 -0.13243 -0.82382 -0.50162 -0.00860 -0.39564 -0.35496 1.17305 0.00287 0.64674 -0.07314 0.01857 -0.63412 -0.01817 2.76513 0.01561 0.61073 2.62689 0.00648 -0.60986 -1.41189 2.35539 -0.08101 0.00021 0.00714 0.11388 -0.00088 -0.03065 -0.00009 -0.19538 -0.00015 -0.08586 -0.10176 -0.05171 -0.00146 -0.05157 -0.02494 -0.00007 0.08240 -0.02376 0.01443 0.00185 -0.04416 -0.00003 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97486 1.00982 1.09161 0.92797 1.79839 1.78658 1.80235 0.22744 0.22852 0.22763 0.86988 0.71808 0.91498 0.86733 0.65117 0.96569 0.74384 1.22401 0.97486 1.00982 1.09164 0.92792 1.79855 1.78641 1.80237 0.22743 0.22854 0.22763 0.87191 0.71588 0.91516 0.87005 0.64802 0.96581 1.13255 0.85915 0.97629 0.86475 1.28173 1.04276 1.04236 0.43198 0.38473 0.23027 1.15921 0.83114 0.82653 0.65818 0.95486 1.16915 0.95036 0.06859 0.43543 0.04471 1.17432 0.81385 0.75306 0.38276 0.91156 0.89101 0.80797 -0.04374 -0.35042 0.21999 1.17449 0.81402 0.78310 0.25753 0.87909 0.76231 0.85413 0.09444 0.19112 0.03401 1.17449 0.81383 0.74366 0.72558 0.90583 0.79538 0.83211 0.03875 -0.01741 0.24881 1.17449 0.81383 0.74363 0.72599 0.90722 0.79397 0.83213 0.03936 -0.01731 0.24886 1.17424 0.81438 0.73316 0.69649 0.76445 0.94657 0.98138 0.07443 0.20082 0.21675 1.17425 0.81441 0.73342 0.70516 0.96275 0.95467 0.77323 0.20331 0.21118 0.07445 1.17437 0.81409 0.75360 0.51512 0.89527 0.94661 0.77696 0.00794 0.12910 0.22534 1.17437 0.81409 0.75361 0.51516 0.89560 0.94625 0.77697 0.00932 0.12748 0.22543 1.17442 0.81417 0.75740 0.53339 0.94188 0.90352 0.75779 0.14568 -0.05725 0.23657 0.50995 0.26326 0.50296 0.21543 0.50995 0.26335 0.51064 0.23494 0.50991 0.25581 0.50988 0.25555 0.51042 0.22650 0.51042 0.22651 0.51338 0.24493 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 Cl Cl O N C C C C C C C C C H H H H H H H H H -0.030152 -0.029822 -0.246557 -0.098162 0.439637 0.155763 -0.261033 -0.262164 -0.602667 -0.606830 -0.238409 -0.238276 -0.207559 0.226792 0.281619 0.226693 0.254425 0.234281 0.234575 0.263085 0.263067 0.241694 0.00000 -4.33559270e-01 -1.45322935e-02 1.75165723e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1020 -0.0369 4.4523 4.5868 -71.1722 -91.7119 -95.5988 0.0219 5.5990 0.0363 14.9887 -5.5509 -9.4378 0.0219 5.5990 0.0363 -15.9241 0.4157 2.3366 -8.9938 0.0335 12.1359 -0.3206 0.0880 -2.9230 0.0536 -1652.3698 -1480.6900 -428.3967 0.8037 -22.9420 0.8949 -0.6636 13.4730 -0.3964 -523.9683 -407.6812 -321.7728 -0.0103 -5.9913 -0.0477 0 -1397.6579318 2.89E-9 3.331E-4 11.1437575,-4.1269563,-7.0168012,0.0162556,4.1627147,0.0269659 C01 [X(C9H9Cl2N1O1)] -0.4335593 -0.0145323 1.7516572 @ 0.000092370 -0.000362557 -0.000019229 0.000083291 0.000361084 -0.000020592 -0.000858532 0.000028066 0.000992931 0.000303583 0.000013244 -0.000305626 0.000705193 0.000024886 -0.001062883 0.000093387 -0.000108233 -0.000050090 -0.000379095 0.000945384 0.000202127 -0.000380444 -0.000941216 0.000230450 0.000096482 0.000022479 -0.000013991 0.000018284 0.000017150 0.000282782 0.000492279 -0.000319125 -0.000213872 0.000479814 0.000338449 -0.000207400 -0.000282494 0.000001073 0.000276074 -0.000175703 -0.000075486 -0.000060841 -0.000033678 -0.000003729 0.000220364 -0.000190093 0.000063409 -0.000056187 0.000167206 -0.000007118 -0.000006423 -0.000125548 -0.000115459 -0.000080060 -0.000108149 0.000115787 -0.000075717 -0.000046468 0.000152286 0.000026474 -0.000049434 -0.000152309 0.000025641 0.000097749 0.000001936 -0.000083932 209.00839999999994 AuxInfo=1/0/N:9,10,13,11,12,7,8,5,6,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s2s5;s4;s4;s7;s8;s11s12;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000104388 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 209.00839999999994 0 1 AuxInfo=1/0/N:9,10,13,11,12,7,8,5,6,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s2s5;s4;s4;s7;s8;s11s12;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5969.inp" -scrdir="/scratch/" chk=000104388-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 (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| 0.001025 0.000330 0.026963 0.009557 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.070141e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.1533842473 164 372 164 56 56 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 22 22 22 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 0 209.00839999999994 AuxInfo=1/0/N:9,10,13,11,12,7,8,5,6,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s2s5;s4;s4;s7;s8;s11s12;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.583279 0.000000 3.631848 3.624512 0.000000 3.638370 3.648256 2.337607 0.000000 2.795530 2.795339 2.416283 2.483809 0.000000 3.117851 3.117565 1.270132 1.383419 1.525257 0.000000 1.822615 4.091316 3.294109 3.402302 1.415332 2.568190 0.000000 4.091477 1.822507 3.290548 3.407065 1.415321 2.568119 2.403211 0.000000 4.630177 4.641971 2.805246 1.472647 3.846942 2.460328 4.731987 4.737109 0.000000 3.953432 3.970978 3.696438 1.468892 2.919659 2.526369 3.621038 3.629640 2.500269 0.000000 2.780527 4.628876 4.542164 4.708084 2.480020 3.873818 1.407865 2.806625 6.091909 4.711600 0.000000 4.628853 2.780620 4.539518 4.711563 2.479949 3.873739 2.806489 1.407883 6.095951 4.718299 2.452823 0.000000 4.097605 4.097676 5.041678 5.236158 2.856868 4.374853 2.427260 2.427351 6.665326 5.170643 1.412808 1.412808 0.000000 5.618019 4.653156 3.563366 2.129051 4.479388 3.190770 5.519081 5.118246 1.106779 2.787639 6.815052 6.487898 7.223162 0.000000 4.771664 4.780311 2.297687 2.098415 4.015449 2.494630 4.909715 4.913391 1.100749 3.418783 6.287852 6.290772 6.869220 1.801376 0.000000 4.637905 5.629611 3.565462 2.129022 4.478617 3.191615 5.110991 5.523304 1.106768 2.785267 6.481078 6.817571 7.220836 1.799369 1.801498 0.000000 3.644546 3.649130 3.913433 2.122653 2.410463 2.644944 2.962291 2.965127 3.438494 1.100274 3.842611 3.844773 4.211340 3.780558 4.217512 3.781963 0.000000 5.049819 3.960895 4.333702 2.125276 3.681469 3.247679 4.561360 4.072548 2.780341 1.107260 5.561284 5.159445 5.812025 2.609793 3.764872 3.164398 1.791285 0.000000 3.925455 5.064869 4.330730 2.125879 3.672168 3.243549 4.049516 4.561883 2.786047 1.107302 5.136942 5.557960 5.798598 3.176718 3.767583 2.613465 1.791360 1.796160 0.000000 2.894786 5.722156 5.348241 5.515017 3.461468 4.738034 2.173035 3.899869 6.849424 5.464861 1.093366 3.449406 2.188361 7.643426 7.043972 7.109042 4.612956 6.377170 5.716703 0.000000 5.722128 2.894923 5.344280 5.520271 3.461372 4.737921 3.899726 2.172985 6.855797 5.475064 3.449399 1.093359 2.188354 7.118935 7.048612 7.648450 4.616079 5.744868 6.378877 4.363516 0.000000 4.955279 4.955387 6.102040 6.315961 3.951462 5.468537 3.421510 3.421591 7.753070 6.169030 2.174763 2.174779 1.094599 8.295312 7.963093 8.292670 5.162190 6.773299 6.759298 2.521588 2.521607 0.000000 C9H9Cl2NO 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 0 209.00839999999994 AuxInfo=1/0/N:9,10,13,11,12,7,8,5,6,1,2,4,3/E:(1,2)(4,5)(6,7)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:22ClClO1NC3C3C3C3CCC3C3C3HHHHHHHHH/rB:;;;;s3s4s5;s1s5;s2s5;s4;s4;s7;s8;s11s12;s9;s9;s9;s10;s10;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6733171 0.6290767 0.3857707 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= 5460 NPrTT= 26863 LenC2= 5019 LenP2D= 16538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 6.75D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 162 162 162 162 162 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1397.38447170847 -1396.80072712727 0.583744581196 -1397.36169533838 -0.560968211105 -1397.63408123353 -0.272385895147 -1397.64586967941 -0.011788445881 -1397.65549720034 -0.009627520933 -1397.65726996316 -0.001772762821 -1397.65771416607 -0.000444202913 -1397.65788678316 -0.000172617090 -1397.65791068079 -0.000023897622 -1397.65791365544 -0.000002974654 -1397.65792589999 -0.000012244545 -1397.65792603694 -0.000000136957 -1397.65792581510 0.000000221846 -1397.65792625481 -0.000000439718 -1397.65792630898 -0.000000054163 -1397.65792630990 -0.000000000925 -1397.65792630999 -0.000000000084 -1397.65792631002 -0.000000000032 -1397.65792631001 0.000000000006 -1397.65792631 20 1.392715717533e+03 -5.267145508190e+03 1.492618480099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884713. IVT= 101518 IEndB= 101518 NGot= 939524096 MDV= 847885364 LenX= 847885364 LenY= 847858027 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= 13530 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93789913. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.77D-15 1.45D-09 XBig12= 2.58D+02 8.97D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.77D-15 1.45D-09 XBig12= 1.09D+02 3.63D+00. 66 vectors produced by pass 2 Test12= 8.77D-15 1.45D-09 XBig12= 5.43D-01 1.19D-01. 66 vectors produced by pass 3 Test12= 8.77D-15 1.45D-09 XBig12= 3.88D-04 2.36D-03. 54 vectors produced by pass 4 Test12= 8.77D-15 1.45D-09 XBig12= 8.13D-08 4.18D-05. 10 vectors produced by pass 5 Test12= 8.77D-15 1.45D-09 XBig12= 1.68D-11 6.49D-07. 3 vectors produced by pass 6 Test12= 8.77D-15 1.45D-09 XBig12= 5.03D-15 8.84D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 331 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.400 0.028 138.507 3.173 0.061 81.722 260.303 -0.132 270.328 14.362 0.325 160.991 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929.600S 2017-07-28T17:51:59.000+02:00 -100.71539 -100.71530 -18.73755 -14.04414 -10.01061 -9.98762 -9.98759 -9.95318 -9.93941 -9.93839 -9.93665 -9.93662 -9.92736 -9.19433 -9.19424 -7.02019 -7.02011 -7.00642 -7.00633 -7.00587 -7.00578 -0.95179 -0.86261 -0.83684 -0.80118 -0.76246 -0.71371 -0.68098 -0.66563 -0.64528 -0.58207 -0.56075 -0.51523 -0.48640 -0.45672 -0.45383 -0.42886 -0.42640 -0.41729 -0.40285 -0.37857 -0.37120 -0.36634 -0.35948 -0.35075 -0.34763 -0.33868 -0.32733 -0.32046 -0.28991 -0.28320 -0.27600 -0.24943 -0.23360 -0.21029 -0.20718 -0.06859 -0.06440 -0.04572 -0.03164 -0.00207 0.06384 0.07731 0.08896 0.09554 0.10988 0.12164 0.12222 0.12996 0.14853 0.14927 0.16979 0.17323 0.18389 0.18984 0.19858 0.22147 0.23127 0.23474 0.25086 0.25921 0.26478 0.27077 0.27697 0.30048 0.32206 0.32566 0.33601 0.34365 0.36007 0.36115 0.36417 0.37685 0.39650 0.40104 0.41082 0.42296 0.42839 0.45257 0.45920 0.46675 0.48451 0.50732 0.51583 0.52735 0.54106 0.58620 0.59409 0.61957 0.64035 0.65788 0.65934 0.69522 0.69982 0.72445 0.73299 0.75212 0.78173 0.79137 0.81748 0.85700 0.87704 0.89201 0.90602 0.91337 0.92953 0.94880 1.01434 1.02082 1.05039 1.05673 1.05768 1.09359 1.12554 1.12778 1.17163 1.17989 1.21321 1.25254 1.27923 1.39335 1.43243 1.68798 5.87449 5.88320 5.89826 5.90659 5.91368 5.93448 8.80389 8.86455 22.24919 22.51313 22.51768 22.54296 22.54414 22.57521 22.62899 22.65468 22.76323 31.46876 41.55374 217.70480 217.77540 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 Cl Cl O N C C C C C C C C C H H H H H H H H H -0.030144 -0.029814 -0.246579 -0.098172 0.439660 0.155802 -0.261046 -0.262190 -0.602630 -0.606861 -0.238409 -0.238270 -0.207554 0.226782 0.281603 0.226684 0.254435 0.234283 0.234579 0.263085 0.263065 0.241692 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl O N C C C C C C C C C -0.030144 -0.029814 -0.246579 -0.098172 0.439660 0.155802 -0.261046 -0.262190 0.132439 0.116436 0.024676 0.024795 0.034138 0.00000 4.01088911e-01 1.37999988e-02 1.75941178e+00 1.51400288e+02 2.79609161e-02 1.38506502e+02 3.17277808e+00 6.07902824e-02 8.17215476e+01 -6.1699 -0.0036 -0.0022 -0.0021 4.5614 9.2294 27.5101 65.0868 72.6427 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 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 26.9471 65.0863 72.6383 110.5456 126.2394 137.3543 157.3360 171.2923 195.2866 269.1037 275.0395 315.4432 365.6436 369.1940 409.6820 430.1917 432.8878 521.0660 559.8761 636.1102 695.6430 705.1875 741.6114 749.9031 779.3182 897.2174 907.0372 969.9119 1024.2884 1053.1147 1065.2490 1093.5153 1098.1666 1145.5596 1153.4406 1192.2049 1208.0481 1246.2009 1357.5489 1384.3012 1411.8683 1416.9369 1421.8757 1438.7226 1462.9196 1469.7474 1486.8742 1499.7105 1558.3228 1582.2871 1591.7693 2966.9274 2972.8792 3039.0424 3048.9673 3113.4646 3117.2958 3150.6925 3171.1920 3182.2688 4.4354 7.5472 2.7447 1.2326 5.8310 1.8340 1.8021 16.3608 4.5703 2.9712 9.0167 4.7461 6.0986 3.5360 4.2565 10.3835 5.8216 5.4174 3.7973 5.8062 8.8856 5.2878 9.8696 3.3979 1.6320 1.3588 4.5273 1.3281 3.4271 1.3961 3.3140 1.2252 2.0627 1.4135 1.4396 1.3971 2.7303 5.9066 10.1895 2.8749 2.1991 1.1657 2.7042 1.2665 1.0414 1.0543 1.0447 1.2892 6.9134 7.0769 7.1816 1.0363 1.0357 1.1015 1.1017 1.0964 1.0978 1.0874 1.0930 1.0996 0.0019 0.0188 0.0085 0.0089 0.0547 0.0204 0.0263 0.2828 0.1027 0.1268 0.4019 0.2782 0.4804 0.2840 0.4209 1.1322 0.6428 0.8666 0.7013 1.3842 2.5334 1.5493 3.1982 1.1258 0.5840 0.6444 2.1945 0.7361 2.1185 0.9123 2.2157 0.8632 1.4657 1.0929 1.1284 1.1700 2.3476 5.4046 11.0641 3.2459 2.5827 1.3789 3.2212 1.5445 1.3131 1.3418 1.3608 1.7083 9.8914 10.4391 10.7209 5.3747 5.3934 5.9941 6.0344 6.2619 6.2856 6.3600 6.4761 6.5611 4.2210 2.1300 0.0007 0.0936 2.9447 0.1730 0.0920 0.2077 0.0123 4.0882 1.0764 4.0432 0.4079 11.8194 11.1498 11.4663 3.7850 0.2970 4.8210 3.2789 13.5566 4.7069 71.7606 30.9815 44.9808 0.0049 0.4418 1.1375 23.8977 6.9124 14.6774 0.1056 94.3122 2.6533 7.4527 13.4674 36.7942 42.8385 7.5756 76.5074 69.0164 38.5326 2.1527 6.8496 4.0381 16.5338 23.7868 12.7195 51.2615 114.9360 224.7503 35.6694 85.6418 30.5643 23.2960 15.8852 1.2263 3.8024 0.8946 6.6633 17 17 8 7 6 6 6 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