Gaussian 09 GINC-KIMIK2069 CBGUSER 000096131 EM64L-G09RevD.01 29-Jun-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 227.0037999999999 0 1 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,1,2,5,6,3,4/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:22ClClO1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s5;s1s7;s2s7;s6;s8s10;s9s10;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28391.inp" -scrdir="/scratch/" chk=000096131.chk nprocshared=4 mem=3GB #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 000096131 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 5 6 7 7 8 9 10 10 11 12 13 13 13 14 14 14 8 9 6 6 7 13 14 10 8 9 11 12 11 12 15 16 17 18 19 20 21 22 1.7281 1.7283 1.2546 1.2547 1.4164 1.4464 1.4465 1.4201 1.3949 1.3948 1.3949 1.3948 1.3949 1.3949 1.088 1.088 1.0954 1.0954 1.0946 1.0956 1.0946 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 3 3 4 5 5 8 1 1 7 2 2 7 6 6 11 8 8 10 9 9 10 5 5 5 17 17 18 5 5 5 20 20 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 14 4 10 10 8 9 9 7 11 11 7 12 12 11 12 12 10 15 15 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 120.2221 120.2113 119.5634 122.0407 118.9864 118.9729 119.9986 119.9986 120.0028 121.6703 118.3362 119.9935 121.6627 118.3377 119.9996 119.9779 120.032 119.9901 120.0073 118.8999 121.0929 120.0068 118.9116 121.0816 111.3969 111.3159 110.5794 107.2451 107.8926 108.2566 111.4652 110.4925 111.2188 108.2682 107.2119 108.0367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 7 7 7 14 14 14 7 7 7 13 13 13 3 3 4 4 5 5 9 9 5 5 8 8 1 1 7 7 2 2 7 7 6 6 12 12 6 6 11 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 8 9 8 9 17 18 19 17 18 19 20 21 22 20 21 22 11 12 11 12 1 11 1 11 2 12 2 12 10 15 10 15 10 16 10 16 8 15 8 15 9 16 9 16 89.995 -89.9349 -90.6486 89.4215 162.4425 42.7936 -77.5847 -16.9181 -136.5669 103.0548 35.8065 -84.6271 155.3937 -144.8329 94.7335 -25.2457 0.0008 179.926 179.98 -0.0948 0.0514 -179.9394 179.9813 -0.0095 -0.0492 179.9346 -179.9791 0.0047 -179.9863 -0.0023 0.0048 179.9888 179.9891 -0.0016 0.0047 -179.986 179.93 -0.0536 0.0047 -179.9789 -179.9347 0.0558 -0.0095 179.9811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5886 NPrTT= 29236 LenC2= 5283 LenP2D= 17431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.95D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00258 0.01252 0.01392 0.01474 0.01930 0.01952 0.02156 0.02162 0.02177 0.02197 0.02247 0.02849 0.03943 0.07329 0.07436 0.07682 0.07746 0.10004 0.13888 0.15689 0.15891 0.15988 0.16023 0.16143 0.16372 0.16655 0.17552 0.23170 0.23553 0.24399 0.24931 0.25002 0.25003 0.25046 0.26474 0.27947 0.29099 0.32682 0.33975 0.34178 0.34272 0.34342 0.34638 0.34857 0.35043 0.35244 0.37434 0.39011 0.40137 0.41573 0.42543 0.44551 0.45147 0.46454 0.48562 0.51179 0.61192 0.72872 0.81528 RFO step: Lambda=-1.21952633D-06. 1 2 3 0.00199055 0.00000349 0.00000000 0.00000513 0.00000408 0.00000408 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 3.44798 3.44753 2.44586 2.44593 2.63336 2.78685 2.78629 2.77953 2.72099 2.72200 2.64181 2.64142 2.66715 2.66759 2.06432 2.06434 2.09118 2.07837 2.09440 2.07849 2.09437 2.09131 2.13841 2.13933 2.00544 2.16669 2.05824 2.05826 2.14597 2.14510 1.99212 2.08960 2.02916 2.16097 2.08926 2.02960 2.16082 2.08296 2.08285 2.11738 2.06729 2.12382 2.09099 2.06727 2.12419 2.09063 1.95924 1.93351 1.89321 1.89427 1.89556 1.88636 1.93306 1.89301 1.96027 1.88635 1.89424 1.89521 2.32782 -0.81448 -0.81127 2.32961 1.94227 -0.17849 -2.24627 -1.20165 2.96077 0.89300 -0.18889 -2.25625 1.93222 2.95503 0.88767 -1.20704 0.02813 -3.11326 -3.11396 0.02785 -0.10681 3.12751 3.03544 -0.01343 -0.10920 3.12570 3.03174 -0.01655 -3.02323 0.06825 0.02858 3.12007 -3.02155 0.06965 0.02965 3.12086 3.12726 0.03480 -0.01455 -3.10700 3.12810 0.03589 -0.01328 -3.10549 0.00006 0.00011 0.00047 0.00044 -0.00002 -0.00003 0.00009 -0.00036 0.00031 0.00004 -0.00017 -0.00009 0.00010 0.00000 0.00001 0.00001 0.00001 -0.00007 0.00000 -0.00008 -0.00002 -0.00002 0.00005 0.00006 -0.00011 0.00000 0.00001 -0.00001 0.00008 -0.00007 -0.00001 0.00004 0.00000 -0.00005 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00007 -0.00008 0.00000 0.00005 -0.00005 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00005 -0.00004 -0.00003 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 0.00005 -0.00003 -0.00001 -0.00005 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00042 -0.00026 0.00068 0.00067 -0.00023 -0.00018 0.00009 -0.00046 0.00058 0.00005 -0.00020 0.00001 0.00019 -0.00003 -0.00004 -0.00003 0.00010 -0.00011 0.00010 -0.00004 0.00015 -0.00002 0.00047 0.00003 -0.00057 -0.00060 0.00027 0.00033 -0.00043 0.00041 0.00002 -0.00055 0.00062 -0.00005 -0.00031 0.00040 -0.00007 -0.00009 -0.00003 0.00012 -0.00007 0.00019 -0.00013 0.00004 0.00006 -0.00010 0.00001 0.00011 -0.00009 0.00008 -0.00015 0.00003 -0.00005 0.00014 -0.00036 0.00005 0.00016 0.00007 0.00016 0.00027 -0.00194 -0.00183 -0.00105 -0.00125 -0.00130 0.00090 0.00071 0.00066 0.00423 0.00411 0.00416 0.00228 0.00216 0.00220 0.00095 0.00094 0.00128 0.00127 0.00043 0.00002 0.00034 -0.00008 0.00015 -0.00010 0.00026 0.00001 -0.00027 -0.00033 0.00008 0.00002 -0.00015 -0.00023 0.00006 -0.00002 -0.00002 0.00004 -0.00001 0.00005 -0.00005 0.00002 -0.00007 0.00001 0.00035 0.00050 0.00021 0.00017 -0.00005 0.00007 0.00024 -0.00074 0.00028 0.00003 -0.00030 -0.00018 0.00013 0.00000 0.00008 0.00007 0.00000 -0.00005 -0.00013 -0.00018 -0.00013 -0.00004 0.00015 -0.00008 -0.00007 0.00048 -0.00019 -0.00029 -0.00003 0.00009 -0.00005 0.00018 -0.00018 -0.00005 0.00026 -0.00033 0.00007 -0.00002 0.00000 0.00002 0.00003 0.00036 -0.00041 -0.00004 0.00028 -0.00024 0.00029 -0.00014 -0.00023 -0.00002 -0.00004 0.00013 0.00035 -0.00018 -0.00027 0.00011 -0.00006 0.00006 0.00087 0.00173 -0.00026 0.00060 -0.00276 -0.00284 -0.00278 -0.00171 -0.00179 -0.00173 0.00145 0.00122 0.00143 0.00040 0.00017 0.00038 0.00122 0.00109 0.00129 0.00116 -0.00074 -0.00012 -0.00153 -0.00091 -0.00020 -0.00023 0.00059 0.00056 0.00118 0.00088 0.00059 0.00029 0.00002 0.00000 0.00008 0.00005 -0.00001 0.00027 0.00012 0.00040 -0.00032 -0.00030 -0.00045 -0.00044 -0.00007 0.00024 0.00089 0.00084 -0.00028 -0.00011 0.00033 -0.00120 0.00087 0.00009 -0.00049 -0.00018 0.00032 -0.00003 0.00003 0.00004 0.00010 -0.00016 -0.00003 -0.00022 0.00002 -0.00007 0.00064 -0.00002 -0.00062 -0.00012 0.00008 0.00005 -0.00046 0.00049 -0.00003 -0.00036 0.00044 -0.00009 -0.00005 0.00007 0.00000 -0.00011 -0.00003 0.00014 -0.00003 0.00056 -0.00054 0.00000 0.00033 -0.00034 0.00030 -0.00002 -0.00031 0.00006 -0.00019 0.00016 0.00031 -0.00004 -0.00063 0.00016 0.00009 0.00013 0.00103 0.00200 -0.00220 -0.00124 -0.00381 -0.00408 -0.00407 -0.00081 -0.00108 -0.00107 0.00568 0.00533 0.00558 0.00268 0.00232 0.00258 0.00217 0.00203 0.00257 0.00243 -0.00031 -0.00010 -0.00120 -0.00099 -0.00004 -0.00032 0.00084 0.00056 0.00091 0.00055 0.00067 0.00030 -0.00012 -0.00023 0.00014 0.00003 -0.00002 0.00031 0.00012 0.00045 -0.00037 -0.00028 -0.00051 -0.00042 3.44790 3.44777 2.44674 2.44677 2.63308 2.78675 2.78662 2.77834 2.72185 2.72209 2.64132 2.64124 2.66748 2.66755 2.06435 2.06437 2.09127 2.07821 2.09437 2.07827 2.09439 2.09125 2.13905 2.13931 2.00483 2.16656 2.05831 2.05831 2.14551 2.14559 1.99208 2.08923 2.02960 2.16088 2.08920 2.02968 2.16082 2.08285 2.08281 2.11752 2.06726 2.12438 2.09045 2.06726 2.12453 2.09030 1.95953 1.93349 1.89290 1.89433 1.89537 1.88652 1.93336 1.89297 1.95964 1.88651 1.89434 1.89534 2.32886 -0.81249 -0.81346 2.32838 1.93846 -0.18257 -2.25034 -1.20246 2.95969 0.89193 -0.18321 -2.25092 1.93781 2.95771 0.88999 -1.20446 0.03029 -3.11123 -3.11139 0.03027 -0.10712 3.12740 3.03425 -0.01442 -0.10924 3.12538 3.03258 -0.01598 -3.02232 0.06880 0.02926 3.12037 -3.02168 0.06942 0.02980 3.12089 3.12723 0.03511 -0.01443 -3.10655 3.12773 0.03561 -0.01379 -3.10591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000473 0.000089 0.007570 0.001991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.268136e-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 5 5 5 6 7 7 8 9 10 10 11 12 13 13 13 14 14 14 8 9 6 6 7 13 14 10 8 9 11 12 11 12 15 16 17 18 19 20 21 22 1.8246 1.8244 1.2943 1.2943 1.3935 1.4747 1.4744 1.4709 1.4399 1.4404 1.398 1.3978 1.4114 1.4116 1.0924 1.0924 1.1066 1.0998 1.1083 1.0999 1.1083 1.1067 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 7 7 13 3 3 4 5 5 8 1 1 7 2 2 7 6 6 11 8 8 10 9 9 10 5 5 5 17 17 18 5 5 5 20 20 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 14 4 10 10 8 9 9 7 11 11 7 12 12 11 12 12 10 15 15 10 16 16 17 18 19 18 19 19 20 21 22 21 22 22 122.5217 122.5747 114.9035 124.1419 117.9282 117.9298 122.955 122.9052 114.1398 119.725 116.2624 123.8144 119.7056 116.2878 123.8058 119.3451 119.3382 121.3167 118.447 121.6861 119.8048 118.4457 121.7073 119.7844 112.2559 110.7822 108.4732 108.5339 108.6077 108.0806 110.7559 108.4612 112.315 108.0797 108.532 108.5878 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 13 13 14 14 7 7 7 14 14 14 7 7 7 13 13 13 3 3 4 4 5 5 9 9 5 5 8 8 1 1 7 7 2 2 7 7 6 6 12 12 6 6 11 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 8 9 8 9 17 18 19 17 18 19 20 21 22 20 21 22 11 12 11 12 1 11 1 11 2 12 2 12 10 15 10 15 10 16 10 16 8 15 8 15 9 16 9 133.3743 -46.6665 -46.4821 133.477 111.2841 -10.2268 -128.7016 -68.8493 169.6398 51.165 -10.8227 -129.2736 110.7081 169.3107 50.8599 -69.1584 1.6115 -178.3766 -178.4165 1.5954 -6.1196 179.1929 173.918 -0.7695 -6.2566 179.0894 173.7058 -0.9481 -173.2183 3.9106 1.6377 178.7666 -173.1223 3.9909 1.6991 178.8123 179.1785 1.9941 -0.8337 -178.0181 179.2269 2.0565 -0.7609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 227.0037999999999 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,1,2,5,6,3,4/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:22ClClO1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s5;s1s7;s2s7;s6;s8s10;s9s10;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.458306 0.000000 5.202368 6.249584 0.000000 6.249069 5.203786 2.195201 0.000000 3.020277 3.020103 6.329853 6.330323 0.000000 5.120224 5.121068 1.254649 1.254749 5.626303 0.000000 2.731929 2.731904 4.941052 4.941447 1.416401 4.209902 0.000000 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97467 1.00941 1.09426 0.91432 1.79966 1.78656 1.80216 0.22693 0.22806 0.22738 0.89118 0.72414 0.91562 0.84826 0.58968 0.94677 0.74383 1.22402 0.97468 1.00941 1.09414 0.91476 1.79960 1.78661 1.80217 0.22694 0.22806 0.22737 0.89039 0.72477 0.91578 0.84782 0.59099 0.94679 1.13268 0.85887 0.98678 0.91942 1.26711 1.01194 1.03940 0.38117 0.23406 0.35914 1.13268 0.85887 0.98678 0.91947 1.26777 1.01124 1.03935 0.38158 0.23376 0.35917 1.15889 0.83147 0.78286 0.71163 0.89364 1.33871 0.91666 0.03593 0.48225 0.07695 1.15951 0.83050 0.89762 0.58265 1.02684 0.96315 0.98389 0.17214 0.05604 0.30579 1.17435 0.81385 0.76292 0.27994 0.86488 0.91980 0.80150 -0.14383 -0.45965 0.17579 1.17435 0.81377 0.74341 0.71112 0.93062 0.84129 0.83229 0.07831 -0.07247 0.26145 1.17435 0.81377 0.74357 0.71025 0.93039 0.84148 0.83249 0.07989 -0.07399 0.26127 1.17427 0.81398 0.77030 0.29762 0.80386 0.96636 0.85799 -0.06433 -0.30635 0.21673 1.17431 0.81397 0.75203 0.54297 0.92183 0.95751 0.76247 0.14454 0.17260 0.19626 1.17431 0.81397 0.75198 0.54318 0.92172 0.95759 0.76257 0.14312 0.17359 0.19625 1.17424 0.81438 0.73339 0.69191 0.90904 0.95834 0.83225 0.18796 0.22355 0.12494 1.17424 0.81438 0.73368 0.69032 0.90957 0.95825 0.83073 0.19076 0.22048 0.12715 0.50537 0.18314 0.50537 0.18330 0.51550 0.25587 0.51735 0.24864 0.51912 0.25024 0.51678 0.25005 0.51929 0.25106 0.51625 0.25537 4.6959 0.0016 -0.0115 4.6959 -106.8901 -96.9105 -92.5631 0.0017 0.0368 -0.3222 -8.1022 1.8774 6.2248 0.0017 0.0368 -0.3222 40.9925 -0.1255 -0.2606 -25.1631 0.2587 0.2118 -26.6183 0.1135 0.1093 -0.7865 -3163.1026 -1470.9250 -258.6524 1.7647 1.5973 -0.0302 1.7664 -0.3844 -3.0281 -780.7679 -506.9281 -298.3643 -2.8618 0.1295 0.4371 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.0037999999999 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,1,2,5,6,3,4/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:22ClClO1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s5;s1s7;s2s7;s6;s8s10;s9s10;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.658738 0.000000 5.276750 6.381165 0.000000 6.381237 5.277015 2.287121 0.000000 3.133657 3.132620 6.445120 6.444939 0.000000 5.223346 5.223437 1.294292 1.294330 5.736539 0.000000 2.829792 2.829753 5.079629 5.079670 1.393512 4.343027 0.000000 1.824591 4.120804 4.167264 4.784335 2.489604 3.759793 1.439884 0.000000 4.121520 1.824353 4.784280 4.167074 2.489493 3.759704 1.440423 2.417540 0.000000 4.065825 4.065822 2.371059 2.371111 4.265673 1.470866 2.872161 2.413749 2.413749 0.000000 2.746058 4.628754 2.770308 3.646970 3.780004 2.488017 2.503608 1.397988 2.811164 1.411397 0.000000 4.629220 2.746046 3.647071 2.770327 3.779761 2.488127 2.503801 2.811193 1.397778 1.411627 2.460867 0.000000 4.318452 3.100502 7.469987 7.191748 1.474739 6.646077 2.515238 3.726694 3.123942 5.208654 4.925489 4.471353 0.000000 3.099007 4.317344 7.193983 7.472064 1.474439 6.648186 2.515609 3.124216 3.727481 5.210300 4.472662 4.926749 2.485976 0.000000 2.868812 5.720488 2.436055 3.980302 4.667981 2.696264 3.494116 2.179911 3.903201 2.172109 1.092393 3.444349 5.849310 5.179579 0.000000 5.720962 2.869505 3.979993 2.435700 4.667912 2.696011 3.494546 3.903216 2.179947 2.172101 3.444159 1.092400 5.178677 5.850821 4.336207 0.000000 5.221002 2.969786 8.177500 7.696930 2.153046 7.267270 3.207616 4.541546 3.553998 5.846978 5.702615 4.935138 1.106602 2.858822 6.678195 5.501196 0.000000 4.653694 2.805683 7.150550 6.691275 2.129664 6.256367 2.625591 3.817824 2.862056 4.898754 4.815988 4.071646 1.099825 3.425013 5.768132 4.673239 1.791064 0.000000 4.375838 4.200924 8.129411 8.050571 2.106892 7.413372 3.265171 4.225065 4.098176 5.977714 5.503704 5.395787 1.108307 2.667804 6.313750 6.163256 1.798778 1.787336 0.000000 2.809207 4.648415 6.697508 7.154563 2.129121 6.261378 2.626743 2.866056 3.817668 4.902811 4.076851 4.817583 3.424488 1.099888 4.679020 5.769131 3.783477 4.248074 3.718969 0.000000 4.199716 4.377534 8.057730 8.136851 2.106469 7.420539 3.268191 4.100987 4.229403 5.983877 5.400716 5.509369 2.665331 1.108293 6.167620 6.320029 2.591668 3.716318 2.875655 1.787365 0.000000 2.961970 5.221450 7.692320 8.174346 2.153562 7.263435 3.205139 3.548904 4.540481 5.843303 4.930307 5.700448 2.862056 1.106675 5.495094 6.676806 3.389441 3.788101 2.597897 1.791154 1.798602 0.000000 0.6841310 0.4028780 0.2618456 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 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 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 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 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 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 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= 5886 NPrTT= 29236 LenC2= 5245 LenP2D= 17198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.73D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1488.34416901187 -1488.40202514133 -0.057856129464 -1485.60521307075 2.796812070584 -1488.44706803194 -2.841854961193 -1487.16156134200 1.285506689942 -1488.69303743629 -1.531476094293 -1488.69864621442 -0.005608778126 -1488.70389394456 -0.005247730136 -1488.70452072999 -0.000626785432 -1488.70453379536 -0.000013065369 -1488.70456600317 -0.000032207810 -1488.70458387798 -0.000017874812 -1488.70460543478 -0.000021556805 -1488.70460779062 -0.000002355840 -1488.70476431075 -0.000156520128 -1488.70476468213 -0.000000371381 -1488.70476465956 0.000000022572 -1488.70476469726 -0.000000037699 -1488.70476469922 -0.000000001956 -1488.70476469934 -0.000000000124 -1488.70476469946 -0.000000000116 -1488.70476469949 -0.000000000030 -1488.70476470 22 1.484610050884e+03 -5.728272446563e+03 1.647721745382e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.84751304e+00 6.37279943e-04 -4.53115148e-03 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 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019431202 0.028805984 -0.000208408 0.019494760 -0.028760421 0.000203495 -0.017400189 0.047798559 0.000002703 -0.017294048 -0.047758700 0.000059261 0.001512652 0.001610515 -0.001258091 -0.006043872 -0.000160102 -0.000083851 0.045641061 -0.000116841 0.000340404 -0.030299236 -0.017039603 -0.000357400 -0.030486768 0.017029975 0.000535830 0.034164058 0.000102080 0.000069223 -0.006126272 0.019923389 -0.000259089 -0.006261655 -0.020002138 0.000172628 -0.002956778 0.001143868 0.006535318 -0.001825883 -0.001990744 -0.005895722 -0.005669539 0.001122319 0.000144433 -0.005649295 -0.001127726 -0.000156896 0.003970396 -0.002587796 -0.002796391 -0.002272966 -0.005416452 0.006381666 0.002700588 0.009437921 0.008603933 -0.003078098 0.004200769 -0.005410510 0.003949683 -0.009774341 -0.008500391 0.004500197 0.003559484 0.001877855 0.047798559 0.015020838 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1488.73449066634 -1488.73460639070 -0.000115724357 -1488.73460589842 0.000000492278 -1488.73460666765 -0.000000769223 -1488.73460616475 0.000000502893 -1488.73458968904 0.000016475709 -1488.73458766545 0.000002023589 -1488.73459001260 -0.000002347144 -1488.73458959566 0.000000416935 -1488.73459002974 -0.000000434075 -1488.73459016428 -0.000000134539 -1488.73459016473 -0.000000000452 -1488.73459016485 -0.000000000123 -1488.73459016485 -0.000000000004 -1488.73459016486 -0.000000000009 -1488.73459016 15 1.483574126735e+03 -5.683203521075e+03 1.625948891344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -100.729264 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.97485 1.00985 1.09125 0.92899 1.79956 1.78561 1.80216 0.22719 0.22870 0.22773 0.88634 0.70493 0.91167 0.87431 0.63132 0.96679 0.74384 1.22401 0.97485 1.00985 1.09124 0.92901 1.79951 1.78565 1.80217 0.22720 0.22869 0.22773 0.88573 0.70546 0.91180 0.87335 0.63184 0.96689 1.13276 0.85883 0.99093 0.92935 1.26501 0.97848 1.04246 0.39868 0.25318 0.36404 1.13276 0.85883 0.99093 0.92936 1.26588 0.97743 1.04261 0.39918 0.25264 0.36413 1.15906 0.83126 0.80343 0.71951 0.92311 1.17506 0.99485 0.05254 0.36278 0.16481 1.15965 0.83049 0.89310 0.64290 1.00050 0.94518 0.96731 0.17513 0.07875 0.29122 1.17438 0.81401 0.76224 0.29459 0.84755 0.89780 0.82137 -0.09201 -0.39204 0.17970 1.17446 0.81387 0.73922 0.71519 0.90838 0.77369 0.85946 0.07735 -0.07477 0.26181 1.17446 0.81387 0.73922 0.71498 0.90810 0.77405 0.85937 0.07731 -0.07500 0.26223 1.17434 0.81405 0.76531 0.34885 0.77858 0.94206 0.86894 -0.06622 -0.25353 0.18790 1.17435 0.81401 0.75359 0.55073 0.91330 0.94313 0.77122 0.12526 0.17337 0.19329 1.17435 0.81401 0.75357 0.55069 0.91323 0.94330 0.77116 0.12483 0.17352 0.19327 1.17428 0.81436 0.73422 0.70954 0.90323 0.93302 0.84336 0.17869 0.19582 0.13911 1.17428 0.81436 0.73421 0.70939 0.90268 0.93277 0.84428 0.17823 0.19567 0.13969 0.50112 0.18595 0.50112 0.18598 0.51036 0.24726 0.51083 0.23816 0.51035 0.25762 0.51083 0.23829 0.51035 0.25776 0.51032 0.24725 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 O N N C C C C C C C C H H H H H H H H -0.019080 -0.018816 -0.213716 -0.213745 -0.186396 0.015779 0.692395 -0.248671 -0.248572 0.439731 -0.412250 -0.411927 -0.625633 -0.625563 0.312936 0.312908 0.242375 0.251006 0.232029 0.250881 0.231890 0.242439 0.00000 2.77756388e+00 3.92868640e-03 3.58598864e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.0599 0.0100 0.0091 7.0599 -103.7620 -99.0265 -93.0850 -0.0163 0.0093 -0.2875 -5.1375 -0.4020 5.5395 -0.0163 0.0093 -0.2875 81.8438 0.6753 0.2895 -21.4100 0.4433 0.2041 -19.2480 0.2047 0.0911 -5.4120 -3296.6252 -1552.9820 -292.6896 -1.6813 -1.3259 -1.0748 186.3972 -1.0030 192.5684 -790.0601 -529.2248 -316.0197 72.4868 -0.2739 -0.2866 0 -1488.7345902 3.557E-9 1.633E-4 -3.8195943,-0.2988808,4.1184751,-0.0121129,0.0069067,-0.2137862 C01 [X(C8H8Cl2N2O2)] 2.7775639 0.0039287 0.003586 @ 0.000013264 0.000064216 0.000041669 0.000059075 -0.000089131 0.000022996 -0.000226160 0.000396354 -0.000124165 -0.000206515 -0.000361511 0.000158645 -0.000131226 -0.000059507 0.000136355 0.000790272 -0.000033703 -0.000061570 0.000206132 -0.000201587 -0.000020141 -0.000349685 0.000203663 -0.000037195 -0.000166668 0.000066780 -0.000015068 -0.000424465 -0.000080296 0.000048287 0.000297952 0.000108345 -0.000020886 0.000145707 -0.000036440 -0.000011385 -0.000014048 0.000039624 0.000027134 0.000038359 0.000026644 -0.000166153 -0.000067879 -0.000026851 0.000011389 -0.000048139 0.000015104 -0.000006206 0.000009042 -0.000013184 -0.000001239 0.000025820 0.000009883 -0.000065584 0.000017324 -0.000018050 -0.000022011 0.000063237 0.000004506 0.000059419 -0.000020979 0.000006830 0.000025011 -0.000010421 -0.000021688 0.000020698 227.0037999999999 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,1,2,5,6,3,4/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:22ClClO1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s5;s1s7;s2s7;s6;s8s10;s9s10;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000096131 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.0037999999999 0 1 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,1,2,5,6,3,4/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:22ClClO1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s5;s1s7;s2s7;s6;s8s10;s9s10;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26702.inp" -scrdir="/scratch/" chk=000096131-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 000096131 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000782 0.000166 0.021094 0.007258 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.931450e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.9459093711 172 392 172 60 60 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 0 227.0037999999999 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,1,2,5,6,3,4/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:22ClClO1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s5;s1s7;s2s7;s6;s8s10;s9s10;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.658739 0.000000 5.276750 6.381165 0.000000 6.381237 5.277015 2.287120 0.000000 3.133657 3.132620 6.445120 6.444939 0.000000 5.223346 5.223437 1.294292 1.294330 5.736539 0.000000 2.829792 2.829754 5.079628 5.079670 1.393513 4.343026 0.000000 1.824591 4.120804 4.167264 4.784334 2.489604 3.759793 1.439883 0.000000 4.121520 1.824353 4.784280 4.167073 2.489494 3.759703 1.440424 2.417540 0.000000 4.065826 4.065822 2.371059 2.371109 4.265674 1.470865 2.872161 2.413749 2.413749 0.000000 2.746057 4.628755 2.770309 3.646970 3.780005 2.488017 2.503607 1.397987 2.811165 1.411398 0.000000 4.629220 2.746046 3.647071 2.770327 3.779761 2.488127 2.503800 2.811192 1.397777 1.411626 2.460867 0.000000 4.318452 3.100502 7.469987 7.191747 1.474739 6.646076 2.515238 3.726694 3.123942 5.208654 4.925488 4.471352 0.000000 3.099007 4.317345 7.193984 7.472064 1.474439 6.648186 2.515609 3.124216 3.727482 5.210301 4.472662 4.926749 2.485977 0.000000 2.868812 5.720488 2.436055 3.980301 4.667981 2.696264 3.494115 2.179911 3.903201 2.172109 1.092392 3.444349 5.849310 5.179580 0.000000 5.720962 2.869506 3.979993 2.435699 4.667913 2.696011 3.494546 3.903216 2.179946 2.172101 3.444159 1.092400 5.178677 5.850821 4.336207 0.000000 5.221002 2.969787 8.177500 7.696930 2.153046 7.267270 3.207617 4.541545 3.553999 5.846978 5.702615 4.935138 1.106602 2.858823 6.678196 5.501196 0.000000 4.653693 2.805684 7.150550 6.691275 2.129663 6.256367 2.625591 3.817823 2.862056 4.898754 4.815988 4.071646 1.099824 3.425013 5.768132 4.673240 1.791064 0.000000 4.375839 4.200924 8.129411 8.050571 2.106892 7.413372 3.265171 4.225065 4.098176 5.977713 5.503703 5.395786 1.108307 2.667804 6.313750 6.163256 1.798778 1.787335 0.000000 2.809206 4.648415 6.697508 7.154562 2.129121 6.261377 2.626743 2.866055 3.817668 4.902811 4.076850 4.817582 3.424488 1.099888 4.679019 5.769131 3.783477 4.248074 3.718968 0.000000 4.199715 4.377534 8.057730 8.136851 2.106468 7.420539 3.268191 4.100987 4.229404 5.983877 5.400716 5.509369 2.665331 1.108293 6.167620 6.320029 2.591668 3.716317 2.875655 1.787365 0.000000 2.961970 5.221450 7.692320 8.174346 2.153561 7.263435 3.205139 3.548904 4.540481 5.843304 4.930307 5.700448 2.862057 1.106675 5.495094 6.676806 3.389441 3.788100 2.597897 1.791154 1.798602 0.000000 C8H8Cl2N2O2 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 0 227.0037999999999 AuxInfo=1/0/N:13,14,11,12,10,8,9,7,1,2,5,6,3,4/E:(1,2)(3,4)(6,7)(9,10)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,13.1,14.1/rA:22ClClO1O1NNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;s3s4;s5;s1s7;s2s7;s6;s8s10;s9s10;s5;s5;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.6841310 0.4028781 0.2618456 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= 5886 NPrTT= 29236 LenC2= 5245 LenP2D= 17198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 3.73D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 164 164 165 165 165 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1488.39128318773 -1488.51563811024 -0.124354922511 -1488.69309090337 -0.177452793138 -1488.69548181365 -0.002390910272 -1488.73299259829 -0.037510784643 -1488.73386974028 -0.000877141988 -1488.73424092178 -0.000371181504 -1488.73431653311 -0.000075611333 -1488.73432713509 -0.000010601979 -1488.73432891608 -0.000001780985 -1488.73457947470 -0.000250558621 -1488.73457970976 -0.000000235062 -1488.73457950774 0.000000202019 -1488.73457978378 -0.000000276040 -1488.73457983507 -0.000000051292 -1488.73457984440 -0.000000009324 -1488.73457984648 -0.000000002082 -1488.73457984657 -0.000000000092 -1488.73457984657 0.000000000006 -1488.73457985 19 1.483574128692e+03 -5.683203426980e+03 1.625948809071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280422. 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= 14878 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= 9.74D-15 1.45D-09 XBig12= 1.61D+03 3.72D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.74D-15 1.45D-09 XBig12= 6.99D+02 9.57D+00. 66 vectors produced by pass 2 Test12= 9.74D-15 1.45D-09 XBig12= 2.13D+00 1.93D-01. 66 vectors produced by pass 3 Test12= 9.74D-15 1.45D-09 XBig12= 2.52D-03 9.20D-03. 54 vectors produced by pass 4 Test12= 9.74D-15 1.45D-09 XBig12= 1.41D-06 1.47D-04. 14 vectors produced by pass 5 Test12= 9.74D-15 1.45D-09 XBig12= 2.29D-10 1.85D-06. 2 vectors produced by pass 6 Test12= 9.74D-15 1.45D-09 XBig12= 4.45D-14 2.86D-08. 1 vectors produced by pass 7 Test12= 9.74D-15 1.45D-09 XBig12= 1.26D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.859 0.003 152.837 0.016 0.537 60.519 610.540 0.001 360.590 0.007 0.799 90.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT905.600S 2017-06-29T14:36:48.000+02:00 -100.72927 -100.72924 -18.79775 -18.79774 -14.21001 -14.05583 -10.00509 -9.99978 -9.99976 -9.98469 -9.95335 -9.95332 -9.94808 -9.94804 -9.20828 -9.20825 -7.03429 -7.03427 -7.02026 -7.02024 -7.01974 -7.01972 -1.10651 -0.95129 -0.90428 -0.84191 -0.81637 -0.79052 -0.73853 -0.69972 -0.67879 -0.67828 -0.60369 -0.57887 -0.54452 -0.50446 -0.48827 -0.48599 -0.46839 -0.44870 -0.43739 -0.43167 -0.41961 -0.41761 -0.41275 -0.38567 -0.38136 -0.37799 -0.36372 -0.35896 -0.33631 -0.30392 -0.29500 -0.29022 -0.27718 -0.26659 -0.25639 -0.24867 -0.23743 -0.20535 -0.13816 -0.08305 -0.05963 -0.05787 -0.01726 0.05409 0.05539 0.06891 0.07881 0.09497 0.10518 0.12695 0.13678 0.13756 0.14571 0.15020 0.15653 0.16234 0.17711 0.18462 0.19179 0.21975 0.22008 0.23664 0.25122 0.25427 0.27341 0.28963 0.30316 0.30350 0.31295 0.31667 0.32845 0.34081 0.35097 0.36428 0.36982 0.38521 0.39603 0.39637 0.40230 0.41272 0.43046 0.45942 0.49003 0.50025 0.50688 0.52236 0.52458 0.52642 0.55988 0.57719 0.58999 0.60923 0.63555 0.65935 0.67053 0.68059 0.68744 0.69583 0.72205 0.73945 0.74097 0.75500 0.79553 0.81873 0.84239 0.87451 0.88151 0.89695 0.89771 0.93537 0.94372 0.97250 1.03292 1.03473 1.06462 1.08076 1.08406 1.09282 1.11188 1.16396 1.18193 1.24641 1.27395 1.35360 1.37258 1.49071 1.55211 1.74981 5.86053 5.86082 5.88243 5.89595 5.93242 5.94092 8.77888 8.85537 22.21247 22.50554 22.53285 22.53700 22.54728 22.60947 22.66427 22.73765 31.34370 31.52198 41.45068 41.55939 217.67621 217.76868 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 O N N C C C C C C C C H H H H H H H H -0.019041 -0.018776 -0.213694 -0.213723 -0.186202 0.015760 0.692374 -0.248651 -0.248552 0.439599 -0.412273 -0.411948 -0.625685 -0.625617 0.312934 0.312906 0.242371 0.251008 0.232016 0.250884 0.231876 0.242435 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 Cl Cl O O N N C C C C C C C C -0.019041 -0.018776 -0.213694 -0.213723 -0.186202 0.015760 0.692374 -0.248651 -0.248552 0.439599 -0.099339 -0.099042 0.099710 0.099578 0.00000 2.77750567e+00 -4.99457168e-04 1.77413708e-03 2.38858700e+02 3.15577690e-03 1.52836954e+02 1.61076130e-02 5.37009359e-01 6.05186460e+01 -6.9745 -5.3649 -3.5679 0.0008 0.0025 0.0027 48.8656 60.0171 102.7659 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 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