Gaussian 09 GINC-KIMIK2029 CBGUSER 000096353 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 240.49429999999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,10.2,11.1,12.3/rA:20ClClClS3O1N2CCCCC3CHHHHHHHH/rB:;;;;s4;;s7;s4s7;s4s8;s5s6;s1s2s3s11;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27765.inp" -scrdir="/scratch/" chk=000096353.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 000096353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 32 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 11 12 12 12 6 9 10 11 11 8 9 13 14 10 15 16 17 18 19 20 12 1.7836 1.7768 1.7782 1.5102 1.8373 1.8401 1.234 1.4203 1.5182 1.521 1.0967 1.0943 1.5216 1.0971 1.0944 1.0946 1.0957 1.0941 1.0947 1.53 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 6 9 4 8 8 8 9 9 13 7 7 7 10 10 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 6 1 1 1 2 2 3 4 4 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 9 10 10 11 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 6 12 12 2 3 11 3 11 11 93.7073 94.3515 92.0376 120.1914 105.409 110.1549 111.7541 110.6392 111.2698 107.6458 105.9929 109.9362 111.8656 110.1495 111.3386 107.577 107.7439 111.764 105.9856 113.0865 109.9948 108.0326 106.9617 108.1376 112.1803 111.1734 110.2776 108.1191 121.6085 119.6695 118.6411 108.7608 109.788 108.7171 110.4506 111.8654 107.2267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 9 10 6 6 6 10 10 10 6 6 6 9 9 9 4 4 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 7 17 18 7 17 18 8 19 20 8 19 20 5 12 10 15 16 10 15 16 10 15 16 4 17 18 4 17 18 4 17 18 4 19 20 4 19 20 4 19 20 1 2 3 1 2 3 -179.9982 -87.6677 81.2685 -43.5555 -161.0134 -13.2274 -138.0514 104.4907 -108.8291 131.3512 12.2106 -14.9533 -134.773 106.0864 93.2838 -90.0001 -49.7743 69.2474 -171.3005 69.6081 -171.3703 -51.9182 -170.7798 -51.7581 67.694 37.9125 161.9402 -77.1831 -81.1479 42.8798 163.7565 159.2337 -76.7386 44.1381 39.4093 157.2593 -82.8299 -79.4717 38.3783 158.2891 161.2735 -80.8766 39.0343 146.7791 26.6557 -94.5822 -30.0023 -150.1257 88.6364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 120 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 25472 LenC2= 4775 LenP2D= 14780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.55D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00377 0.00706 0.02088 0.02430 0.02646 0.03967 0.04074 0.04185 0.04525 0.04965 0.05199 0.05312 0.05826 0.06057 0.07402 0.07492 0.07838 0.08401 0.08635 0.08974 0.10104 0.10491 0.11490 0.11970 0.12111 0.13674 0.18256 0.19721 0.19886 0.21709 0.23739 0.24569 0.25445 0.25833 0.26239 0.27080 0.28137 0.28563 0.29091 0.29350 0.30230 0.32604 0.33981 0.34051 0.34212 0.34305 0.34329 0.34367 0.34623 0.34774 0.41436 0.68327 0.88204 RFO step: Lambda=-1.19824390D-07. 1 2 0.00111483 0.00000091 0.00000094 0.00000048 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.52183 3.54534 3.51873 3.52889 3.60312 3.66997 2.42400 2.59223 2.92609 2.90409 2.08718 2.08701 2.91234 2.09059 2.08732 2.07729 2.08318 2.07802 2.07791 2.94270 1.61717 1.80423 1.60857 1.85193 1.86722 1.92581 1.94845 1.90005 1.92934 1.89263 1.89046 1.91819 1.93908 1.92555 1.91167 1.87917 1.82906 1.83248 1.85760 1.99929 1.97969 1.94890 1.85068 1.85461 1.80795 2.01051 2.00091 1.91975 2.25105 2.07348 1.95808 1.88745 1.89169 2.00445 1.89526 1.88358 1.89900 -2.84601 -1.22530 1.41477 -0.69779 -2.76631 -0.39169 -2.50425 1.71041 -1.70483 2.43092 0.40794 -0.07733 -2.22477 2.03544 0.05542 -3.12348 -0.87024 1.23457 -2.97064 1.19415 -2.98422 -0.90625 -2.98308 -0.87827 1.19970 0.76946 2.76803 -1.24954 -1.31164 0.68693 2.95255 2.89438 -1.39024 0.87538 0.53308 2.57873 -1.45012 -1.56715 0.47850 2.73284 2.65048 -1.58706 0.66728 -3.06763 1.10911 -0.94428 0.10705 -1.99939 2.23041 -0.00001 0.00009 -0.00008 0.00012 0.00008 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00004 -0.00001 0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00007 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00008 0.00007 -0.00009 -0.00010 0.00011 0.00006 -0.00004 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00004 -0.00007 -0.00012 -0.00001 0.00013 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00005 -0.00002 0.00000 0.00006 0.00001 -0.00001 0.00008 -0.00011 0.00002 -0.00005 0.00008 -0.00002 0.00004 -0.00002 -0.00006 0.00001 -0.00011 0.00008 0.00013 -0.00004 -0.00047 -0.00050 -0.00005 -0.00002 0.00000 0.00007 0.00011 0.00013 -0.00003 -0.00009 -0.00016 -0.00011 -0.00016 -0.00024 0.00072 0.00053 -0.00009 -0.00009 -0.00009 -0.00012 -0.00011 -0.00012 -0.00014 -0.00014 -0.00014 -0.00002 -0.00009 -0.00001 0.00001 -0.00006 0.00001 -0.00001 -0.00008 0.00000 0.00012 0.00021 0.00029 0.00012 0.00021 0.00029 0.00011 0.00021 0.00029 -0.00059 -0.00053 -0.00068 -0.00042 -0.00037 -0.00051 0.00018 0.00011 -0.00031 0.00060 0.00043 -0.00014 -0.00001 0.00003 0.00001 -0.00005 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00026 -0.00049 0.00004 -0.00028 0.00010 -0.00005 -0.00006 -0.00001 0.00005 -0.00002 -0.00005 0.00002 -0.00001 -0.00003 0.00006 0.00001 -0.00008 -0.00021 -0.00006 0.00003 0.00016 0.00010 -0.00002 0.00002 0.00008 0.00003 -0.00012 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00017 -0.00010 0.00001 0.00001 -0.00007 0.00011 0.00006 -0.00005 0.00005 0.00007 0.00046 0.00056 0.00057 -0.00023 -0.00027 -0.00034 -0.00052 -0.00055 -0.00062 -0.00021 0.00041 -0.00020 -0.00025 -0.00023 -0.00019 -0.00024 -0.00023 -0.00029 -0.00034 -0.00032 -0.00027 -0.00056 -0.00023 -0.00025 -0.00054 -0.00021 -0.00025 -0.00054 -0.00021 0.00045 0.00048 0.00042 0.00047 0.00049 0.00044 0.00044 0.00047 0.00041 -0.00094 -0.00087 -0.00085 -0.00149 -0.00142 -0.00140 0.00009 0.00018 -0.00040 0.00049 0.00053 -0.00008 -0.00004 0.00002 0.00003 -0.00009 0.00000 0.00002 -0.00007 0.00000 0.00001 0.00002 -0.00004 -0.00003 0.00000 -0.00003 -0.00033 -0.00061 0.00003 -0.00015 0.00011 -0.00007 -0.00008 -0.00004 0.00009 -0.00001 -0.00006 0.00002 -0.00001 -0.00002 0.00006 0.00000 -0.00010 -0.00026 -0.00008 0.00003 0.00023 0.00011 -0.00003 0.00010 -0.00003 0.00004 -0.00017 0.00010 -0.00003 0.00005 -0.00001 -0.00006 0.00018 -0.00021 0.00008 0.00014 -0.00011 -0.00036 -0.00044 -0.00010 0.00004 0.00007 0.00053 0.00066 0.00070 -0.00027 -0.00035 -0.00049 -0.00063 -0.00071 -0.00086 0.00050 0.00093 -0.00029 -0.00034 -0.00033 -0.00031 -0.00036 -0.00035 -0.00043 -0.00047 -0.00046 -0.00028 -0.00065 -0.00024 -0.00024 -0.00060 -0.00019 -0.00026 -0.00062 -0.00021 0.00057 0.00069 0.00071 0.00058 0.00070 0.00073 0.00055 0.00068 0.00070 -0.00152 -0.00141 -0.00152 -0.00191 -0.00179 -0.00191 3.52192 3.54551 3.51834 3.52938 3.60366 3.66989 2.42396 2.59225 2.92612 2.90400 2.08718 2.08702 2.91227 2.09059 2.08732 2.07731 2.08314 2.07799 2.07791 2.94267 1.61684 1.80362 1.60860 1.85178 1.86733 1.92574 1.94838 1.90002 1.92943 1.89262 1.89040 1.91821 1.93907 1.92553 1.91173 1.87917 1.82896 1.83222 1.85752 1.99932 1.97992 1.94901 1.85065 1.85471 1.80792 2.01055 2.00074 1.91986 2.25102 2.07353 1.95808 1.88738 1.89187 2.00424 1.89534 1.88373 1.89889 -2.84637 -1.22574 1.41467 -0.69775 -2.76624 -0.39117 -2.50359 1.71111 -1.70510 2.43057 0.40745 -0.07796 -2.22548 2.03458 0.05592 -3.12255 -0.87053 1.23424 -2.97097 1.19384 -2.98458 -0.90660 -2.98351 -0.87874 1.19924 0.76918 2.76738 -1.24978 -1.31188 0.68633 2.95235 2.89412 -1.39086 0.87517 0.53364 2.57941 -1.44941 -1.56657 0.47920 2.73356 2.65104 -1.58638 0.66798 -3.06915 1.10770 -0.94580 0.10515 -2.00118 2.22850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000024 0.005269 0.001115 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.565925e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 11 12 12 12 6 9 10 11 11 8 9 13 14 10 15 16 17 18 19 20 12 1.8637 1.8761 1.862 1.8674 1.9067 1.9421 1.2827 1.3718 1.5484 1.5368 1.1045 1.1044 1.5411 1.1063 1.1046 1.0993 1.1024 1.0996 1.0996 1.5572 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 6 9 4 8 8 8 9 9 13 7 7 7 10 10 15 4 4 4 7 7 17 4 4 4 8 8 19 5 5 6 1 1 1 2 2 3 4 4 4 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 9 10 10 11 9 13 14 13 14 14 10 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 6 12 12 2 3 11 3 11 11 92.6571 103.375 92.1642 106.108 106.9837 110.3406 111.6381 108.8651 110.543 108.4397 108.3155 109.904 111.1008 110.3259 109.5306 107.6685 104.7974 104.9933 106.4326 114.5507 113.4281 111.6635 106.0364 106.2616 103.5882 115.1935 114.6438 109.9938 128.9758 118.8015 112.1899 108.1428 108.3859 114.8464 108.5902 107.9214 108.8048 -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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 9 10 6 6 6 10 10 10 6 6 6 9 9 9 4 4 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 7 7 7 15 15 15 16 16 16 5 5 5 6 6 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 11 11 7 17 18 7 17 18 8 19 20 8 19 20 5 12 10 15 16 10 15 16 10 15 16 4 17 18 4 17 18 4 17 18 4 19 20 4 19 20 4 19 20 1 2 3 1 2 -163.0645 -70.2047 81.0603 -39.9803 -158.498 -22.4424 -143.483 97.9992 -97.6795 139.2813 23.3732 -4.4308 -127.47 116.6219 3.1751 -178.9622 -49.8611 70.7357 -170.2053 68.4197 -170.9834 -51.9245 -170.9179 -50.3211 68.7379 44.0869 158.5964 -71.5933 -75.1514 39.3581 169.1685 165.8356 -79.655 50.1554 30.5432 147.7502 -83.0859 -89.791 27.416 156.5799 151.8614 -90.9316 38.2324 -175.7623 63.5472 -54.103 6.1337 -114.5568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.49429999999995 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,10.2,11.1,12.3/rA:20ClClClS3O1N2CCCCC3CHHHHHHHH/rB:;;;;s4;;s7;s4s7;s4s8;s5s6;s1s2s3s11;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.894213 0.000000 2.913818 2.920053 0.000000 3.837962 5.115959 3.644128 0.000000 3.794070 2.926244 3.382393 3.309790 0.000000 2.916519 4.011070 3.439606 1.510235 2.318840 0.000000 5.623461 7.035904 6.255811 2.718940 4.805195 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2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74386 1.22399 0.97455 1.01116 1.09252 0.89425 1.80386 1.78365 1.80035 0.22698 0.22897 0.22722 0.94079 0.67990 0.89653 0.93431 0.50884 0.86186 0.74386 1.22398 0.97462 1.01112 1.09287 0.89806 1.78921 1.79946 1.79903 0.22829 0.22724 0.22725 0.75333 0.88564 0.88049 0.62997 0.82887 0.82583 0.74386 1.22399 0.97462 1.01102 1.09191 0.90587 1.80268 1.80335 1.78181 0.22710 0.22686 0.22903 0.92501 0.93595 0.65693 0.93416 0.92433 0.45849 0.74106 1.22730 0.97846 1.00461 1.12267 0.78258 1.79690 1.79627 1.80407 0.21042 0.20976 0.20876 0.68686 0.69372 0.78930 0.33694 0.40484 0.45148 1.13252 0.85914 0.97892 0.84691 1.33399 1.06855 0.97808 0.42458 0.20512 0.33400 1.15942 0.83061 0.84532 0.87573 0.98507 1.14987 0.92690 0.15682 0.39885 0.22241 1.17423 0.81428 0.72716 0.59558 0.90588 0.86720 0.91451 0.16283 0.08574 0.12161 1.17425 0.81425 0.72610 0.59769 0.87781 0.90117 0.90491 0.09839 0.16777 0.14393 1.17431 0.81403 0.72998 0.72516 0.86887 0.90417 0.90424 0.13165 0.14574 0.23952 1.17429 0.81401 0.72644 0.72801 0.88174 0.85119 0.95523 0.10351 0.12142 0.31609 1.17456 0.81411 0.78750 0.22109 0.87574 0.85666 0.74214 0.02523 0.03537 0.19753 1.17464 0.81356 0.71715 1.02526 0.88472 0.82383 0.79646 0.21650 0.22514 0.16942 0.51227 0.22761 0.51489 0.23739 0.51794 0.27134 0.51515 0.22675 0.50542 0.18120 0.51422 0.23946 0.51426 0.23023 0.50122 0.16070 -6.6137 -1.8056 -1.9873 7.1380 -90.4389 -100.4118 -98.1741 0.1554 0.4868 -1.7844 5.9027 -4.0702 -1.8325 0.1554 0.4868 -1.7844 -171.0152 23.8406 25.2768 -57.7322 11.2510 12.3526 -44.1628 13.4529 7.3369 -1.0449 -3446.4888 -707.3459 -523.5226 72.9063 4.2379 32.2639 -8.0238 -5.2426 2.8392 -695.3208 -664.6306 -205.9568 7.1459 -2.9544 15.1150 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.49429999999995 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,10.2,11.1,12.3/rA:20ClClClS3O1N2CCCCC3CHHHHHHHH/rB:;;;;s4;;s7;s4s7;s4s8;s5s6;s1s2s3s11;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.028296 0.000000 3.021517 3.035510 0.000000 4.756490 5.134917 5.198507 0.000000 4.082462 3.199784 3.122488 2.812940 0.000000 2.893474 3.704139 3.823936 1.867406 2.395957 0.000000 5.433820 5.854006 6.979882 2.737496 4.820265 3.243112 0.000000 6.208108 5.917521 7.198363 2.792914 4.537437 3.748657 1.548420 0.000000 5.193554 6.106120 6.524158 1.906690 4.515373 2.729981 1.536776 2.479804 0.000000 5.623231 5.044612 6.025770 1.942064 3.133252 2.989426 2.504505 1.541145 2.772498 0.000000 2.887397 2.782565 2.785928 2.605828 1.282726 1.371751 4.291581 4.420869 3.952940 3.300790 0.000000 1.863673 1.876113 1.862033 4.075667 2.448461 2.433129 5.343241 5.656634 5.133283 4.689203 1.557210 0.000000 4.602721 5.020659 6.395937 3.028489 4.557076 2.864173 1.104487 2.192357 2.163150 2.817563 3.846839 4.644368 0.000000 6.219992 6.790644 7.997897 3.738867 5.924044 4.248756 1.104397 2.208721 2.184608 3.480529 5.358131 6.328842 1.791994 0.000000 7.172592 6.963868 8.059809 3.256827 5.282921 4.567602 2.188118 1.106294 2.805174 2.187118 5.279267 6.612720 3.100608 2.492359 0.000000 6.561029 5.905918 7.612834 3.739195 4.997575 4.400606 2.202072 1.104560 3.455858 2.175629 4.913175 5.988361 2.499400 2.624233 1.784852 0.000000 4.615737 6.062442 6.255178 2.434809 4.766598 2.599868 2.230213 3.454263 1.099256 3.651512 3.957128 4.903660 2.449814 2.714281 3.876349 4.329735 0.000000 6.215852 7.135025 7.385787 2.457617 5.252393 3.685295 2.219019 2.856976 1.102371 3.272309 4.845761 6.115538 3.103434 2.516778 2.740731 3.897697 1.821609 0.000000 6.494860 5.698321 6.479093 2.485325 3.399567 3.809868 3.442986 2.242126 3.547326 1.099640 3.912836 5.366681 3.890016 4.319593 2.441843 2.786529 4.488262 3.786973 0.000000 5.059014 4.050135 5.369609 2.446244 2.574176 2.794194 2.997889 2.235494 3.429503 1.099582 2.757990 3.969923 2.899146 4.016699 3.108210 2.461662 4.109539 4.142328 1.801429 0.000000 0.9496613 0.3035072 0.2970794 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= 163 163 163 163 163 MxSgAt= 20 MxSgA2= 20. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 25472 LenC2= 4752 LenP2D= 14592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.26D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2140.24331825325 -2138.64334492504 1.599973328210 -2140.00567962871 -1.362334703675 -2140.56608943616 -0.560409807445 -2140.49639589219 0.069693543973 -2140.63322680419 -0.136830912004 -2140.66197414455 -0.028747340358 -2140.66379222309 -0.001818078537 -2140.66413953415 -0.000347311062 -2140.66416109200 -0.000021557848 -2140.66416264953 -0.000001557530 -2140.66447377279 -0.000311123266 -2140.66447409554 -0.000000322749 -2140.66447394356 0.000000151983 -2140.66447418650 -0.000000242945 -2140.66447422703 -0.000000040526 -2140.66447422818 -0.000000001153 -2140.66447422827 -0.000000000084 -2140.66447422832 -0.000000000049 -2140.66447422834 -0.000000000022 -2140.66447423 20 2.135709198172e+03 -7.492406530972e+03 2.005977407536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.60201739e+00 -7.10390146e-01 -7.81880522e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 17 16 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002932606 -0.038587842 0.011093865 0.028503632 0.017505614 0.012862099 0.002609574 0.001267260 -0.043818039 -0.077318341 -0.024308099 -0.114030436 0.007036890 0.039651174 0.008975475 0.169247987 0.016583345 0.134126657 0.000405857 0.000135324 0.007839379 -0.008638012 0.006235608 -0.002536979 -0.037435832 -0.031674054 -0.003455676 -0.046681053 0.044257351 -0.030078079 -0.038068911 -0.024461367 0.007637084 -0.012510823 -0.000723686 0.018654783 0.003669218 0.000603049 0.003922265 -0.004739481 -0.004678607 0.000847586 -0.005414726 -0.001573641 -0.004825244 -0.002718558 0.005109452 0.002317857 0.012012238 0.002748780 -0.001745299 -0.005509300 -0.004509290 -0.004422713 -0.002091409 0.006103763 -0.006223747 0.014708444 -0.009684135 0.002859163 0.169247987 0.037430222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2140.77809596474 -2140.77835888658 -0.000262921842 -2140.77835009483 0.000008791744 -2140.77836134953 -0.000011254698 -2140.77836251735 -0.000001167814 -2140.77843582214 -0.000073304789 -2140.77843612888 -0.000000306741 -2140.77843589420 0.000000234672 -2140.77843617977 -0.000000285570 -2140.77843620468 -0.000000024904 -2140.77843620643 -0.000000001754 -2140.77843620654 -0.000000000106 -2140.77843620657 -0.000000000029 -2140.77843620656 0.000000000003 -2140.77843621 14 2.134129892099e+03 -7.385213367067e+03 1.953695249756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.706188 -100.705826 -100.705651 -88.197946 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0.90021 -0.50161 0.13102 0.23409 0.08682 -0.24712 0.27181 -0.02529 -0.02678 0.03239 -0.04906 -0.03270 -0.01270 -0.01204 -0.03609 0.01586 0.14118 -0.08672 -0.03390 -0.00623 -0.04347 -0.09780 -0.07876 -0.09700 0.10556 0.04082 0.00482 0.03064 0.02908 -0.01591 -0.00582 -0.00019 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74387 1.22396 0.97489 1.01100 1.09597 0.90495 1.80328 1.78478 1.79851 0.22715 0.22914 0.22771 0.93149 0.69023 0.86891 0.94540 0.58307 0.86157 0.74387 1.22397 0.97474 1.01151 1.09284 0.91267 1.80286 1.79200 1.79170 0.22740 0.22844 0.22853 0.92384 0.78347 0.77922 0.95673 0.72421 0.72769 0.74387 1.22397 0.97479 1.01140 1.09512 0.90908 1.78747 1.80326 1.79576 0.22893 0.22716 0.22795 0.72452 0.93145 0.83364 0.64973 0.94062 0.78734 0.74118 1.22712 0.98080 1.00385 1.12067 0.83577 1.79432 1.79327 1.80320 0.21089 0.21097 0.20982 0.65256 0.64117 0.76276 0.41703 0.39012 0.68143 1.13255 0.85916 0.97217 0.87268 1.24977 1.04231 1.07296 0.43834 0.28275 0.35908 1.16034 0.82972 0.91098 0.95157 0.81231 1.01460 0.91443 0.13951 0.32700 0.33634 1.17429 0.81429 0.72628 0.61599 0.93838 0.84417 0.87987 0.22620 0.06869 0.09910 1.17429 0.81428 0.72565 0.61641 0.87857 0.87358 0.90967 0.09167 0.11275 0.16853 1.17440 0.81411 0.72997 0.75246 0.86053 0.89001 0.87670 0.19691 0.17553 0.16596 1.17442 0.81412 0.73141 0.75624 0.90602 0.81108 0.89821 0.16354 0.12176 0.24445 1.17453 0.81417 0.79772 0.15708 0.84893 0.84389 0.80661 -0.02636 0.10225 0.10957 1.17497 0.81352 0.72096 1.05500 0.82978 0.74224 0.78158 0.19655 0.17990 0.17573 0.50783 0.22529 0.51008 0.24324 0.51256 0.26929 0.50891 0.23746 0.50306 0.17779 0.50965 0.22067 0.50817 0.20621 0.50341 0.16416 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl S O N C C C C C C H H H H H H H H 0.094126 0.074318 0.103919 0.523074 -0.281765 -0.396806 -0.387261 -0.365405 -0.636571 -0.621249 0.371617 -0.670233 0.266883 0.246682 0.218153 0.253625 0.319155 0.269681 0.285620 0.332437 0.00000 -3.55113281e+00 -2.15805169e-01 -9.39419634e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0261 -0.5485 -0.2388 9.0459 -87.6750 -99.1197 -99.9757 -1.5541 1.6913 3.2555 7.9151 -3.5296 -4.3855 -1.5541 1.6913 3.2555 -180.0030 28.5531 -34.3153 -56.7708 5.9279 -22.9351 -48.5060 9.6190 -9.0962 3.1361 -3428.5739 -736.7298 -797.8002 70.8137 -287.3287 48.8269 28.1302 -269.6584 34.9922 -701.6473 -710.5499 -246.8424 16.9773 -73.6779 14.9173 0 -2140.7784362 4.436E-9 4.628E-5 5.8847013,-2.6241525,-3.2605488,-1.1554485,1.2574671,2.4203722 C01 [X(C6H8Cl3N1O1S1)] -3.5511328 -0.2158052 -0.093942 @ -0.000023481 0.000010558 -0.000008960 0.000011186 0.000063027 0.000054728 -0.000064999 0.000000315 0.000032382 -0.000043172 0.000038142 -0.000198698 -0.000027668 0.000005030 0.000004158 0.000038252 0.000025302 0.000098643 0.000017679 -0.000011448 -0.000019118 0.000027726 0.000021268 0.000011224 -0.000109473 -0.000075219 0.000073718 -0.000015752 0.000023834 0.000012928 0.000040548 -0.000042453 0.000014980 0.000102235 -0.000052851 -0.000121290 0.000006508 0.000001507 0.000000060 -0.000002562 0.000009322 0.000016234 0.000004374 0.000000769 -0.000004034 -0.000004304 0.000003980 0.000002144 0.000020156 -0.000001807 0.000007409 0.000024439 0.000004402 0.000007312 -0.000005010 -0.000010069 0.000004511 0.000003319 -0.000013608 0.000011669 240.49429999999995 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,10.2,11.1,12.3/rA:20ClClClS3O1N2CCCCC3CHHHHHHHH/rB:;;;;s4;;s7;s4s7;s4s8;s5s6;s1s2s3s11;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000096353 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8Cl3NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.49429999999995 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,10.2,11.1,12.3/rA:20ClClClS3O1N2CCCCC3CHHHHHHHH/rB:;;;;s4;;s7;s4s7;s4s8;s5s6;s1s2s3s11;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9122.inp" -scrdir="/scratch/" chk=000096353-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 000096353 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 35 32 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 14.0030740 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 3 0 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000070 0.150672 0.035961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.022030e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1156.6096919143 168 368 168 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.49429999999995 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,10.2,11.1,12.3/rA:20ClClClS3O1N2CCCCC3CHHHHHHHH/rB:;;;;s4;;s7;s4s7;s4s8;s5s6;s1s2s3s11;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.028297 0.000000 3.021517 3.035510 0.000000 4.756490 5.134917 5.198508 0.000000 4.082463 3.199783 3.122488 2.812940 0.000000 2.893473 3.704138 3.823936 1.867407 2.395958 0.000000 5.433820 5.854007 6.979882 2.737496 4.820266 3.243113 0.000000 6.208107 5.917521 7.198363 2.792914 4.537437 3.748657 1.548420 0.000000 5.193554 6.106120 6.524159 1.906691 4.515374 2.729982 1.536776 2.479804 0.000000 5.623231 5.044612 6.025770 1.942065 3.133253 2.989427 2.504506 1.541145 2.772499 0.000000 2.887397 2.782564 2.785928 2.605829 1.282726 1.371751 4.291582 4.420869 3.952941 3.300790 0.000000 1.863673 1.876113 1.862032 4.075668 2.448461 2.433129 5.343242 5.656634 5.133284 4.689204 1.557210 0.000000 4.602721 5.020659 6.395937 3.028489 4.557076 2.864173 1.104488 2.192358 2.163150 2.817563 3.846839 4.644369 0.000000 6.219992 6.790643 7.997897 3.738867 5.924044 4.248756 1.104397 2.208722 2.184608 3.480529 5.358131 6.328843 1.791994 0.000000 7.172592 6.963868 8.059809 3.256827 5.282921 4.567603 2.188118 1.106294 2.805174 2.187118 5.279268 6.612721 3.100608 2.492358 0.000000 6.561029 5.905917 7.612834 3.739195 4.997574 4.400606 2.202073 1.104560 3.455858 2.175628 4.913174 5.988361 2.499401 2.624233 1.784852 0.000000 4.615737 6.062442 6.255178 2.434809 4.766599 2.599869 2.230213 3.454263 1.099255 3.651512 3.957129 4.903661 2.449814 2.714282 3.876349 4.329735 0.000000 6.215852 7.135025 7.385787 2.457617 5.252394 3.685296 2.219018 2.856976 1.102371 3.272309 4.845761 6.115538 3.103434 2.516779 2.740732 3.897697 1.821609 0.000000 6.494860 5.698321 6.479093 2.485326 3.399568 3.809868 3.442986 2.242126 3.547326 1.099640 3.912836 5.366682 3.890017 4.319594 2.441843 2.786529 4.488262 3.786974 0.000000 5.059014 4.050134 5.369608 2.446244 2.574176 2.794194 2.997890 2.235494 3.429504 1.099582 2.757990 3.969924 2.899146 4.016699 3.108211 2.461661 4.109539 4.142328 1.801430 0.000000 C6H8Cl3NOS 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 0 240.49429999999995 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,6,5,4/E:(1,2)(3,4)(7,8,9)/CRV:5.3,10.2,11.1,12.3/rA:20ClClClS3O1N2CCCCC3CHHHHHHHH/rB:;;;;s4;;s7;s4s7;s4s8;s5s6;s1s2s3s11;s7;s7;s8;s8;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.9496611 0.3035072 0.2970794 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= 25472 LenC2= 4752 LenP2D= 14592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.26D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -2140.40421117413 -2139.29679859824 1.107412575895 -2140.22504520566 -0.928246607422 -2140.71090167264 -0.485856466980 -2140.56719523914 0.143706433495 -2140.74658626985 -0.179391030702 -2140.77665865022 -0.030072380377 -2140.77791250179 -0.001253851570 -2140.77813044091 -0.000217939118 -2140.77815400563 -0.000023564719 -2140.77815747529 -0.000003469656 -2140.77836398498 -0.000206509692 -2140.77836413786 -0.000000152876 -2140.77836388316 0.000000254691 -2140.77836421793 -0.000000334767 -2140.77836431430 -0.000000096372 -2140.77836431583 -0.000000001523 -2140.77836431589 -0.000000000063 -2140.77836431591 -0.000000000021 -2140.77836432 19 2.134129966712e+03 -7.385213274351e+03 1.953695251408e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289176. IVT= 105550 IEndB= 105550 NGot= 939524096 MDV= 838648241 LenX= 838648241 LenY= 838619576 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189847. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.05D-14 1.59D-09 XBig12= 2.41D+02 6.43D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.05D-14 1.59D-09 XBig12= 2.34D+02 4.51D+00. 60 vectors produced by pass 2 Test12= 1.05D-14 1.59D-09 XBig12= 9.89D-01 1.18D-01. 60 vectors produced by pass 3 Test12= 1.05D-14 1.59D-09 XBig12= 1.69D-03 6.55D-03. 45 vectors produced by pass 4 Test12= 1.05D-14 1.59D-09 XBig12= 1.08D-06 1.01D-04. 8 vectors produced by pass 5 Test12= 1.05D-14 1.59D-09 XBig12= 1.35D-10 1.89D-06. 3 vectors produced by pass 6 Test12= 1.05D-14 1.59D-09 XBig12= 3.73D-14 6.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 296 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.848 6.041 117.124 5.824 -3.234 103.034 252.572 17.375 268.816 8.615 -4.891 194.873 (Enter /mnt/data/applications/G09/g09/l716.exe) PT733.700S 2017-06-29T10:50:56.000+02:00 -100.70619 -100.70582 -100.70566 -88.19794 -18.73844 -14.02116 -10.06602 -10.00208 -9.96915 -9.96638 -9.94506 -9.94134 -9.18482 -9.18454 -9.18428 -7.79591 -7.01146 -7.01124 -7.01108 -6.99666 -6.99631 -6.99627 -6.99606 -6.99598 -6.99560 -5.81556 -5.81492 -5.80896 -0.94800 -0.84683 -0.83525 -0.78798 -0.74558 -0.74425 -0.71032 -0.70397 -0.61069 -0.57288 -0.56480 -0.49154 -0.47192 -0.45904 -0.43734 -0.42097 -0.41896 -0.39808 -0.39366 -0.37388 -0.36693 -0.35832 -0.35180 -0.34887 -0.33296 -0.32246 -0.28990 -0.28574 -0.27811 -0.27184 -0.26009 -0.25771 -0.24877 -0.20990 -0.20246 -0.08671 -0.07138 -0.06584 -0.05073 -0.02991 -0.01922 0.03294 0.05691 0.07505 0.08332 0.09286 0.09750 0.13567 0.14326 0.15433 0.16412 0.17518 0.18312 0.19191 0.22191 0.24049 0.24404 0.25497 0.25850 0.26614 0.28855 0.30037 0.31979 0.32862 0.33231 0.35248 0.37745 0.38721 0.39725 0.39966 0.42000 0.44697 0.45342 0.48454 0.50076 0.51469 0.55693 0.57148 0.58626 0.59545 0.61254 0.63269 0.65239 0.66696 0.68587 0.69375 0.72095 0.73406 0.75063 0.75909 0.76817 0.80515 0.82663 0.85870 0.90197 0.92213 0.93176 0.93807 0.96197 0.97182 0.98872 1.03428 1.06348 1.07815 1.09233 1.11688 1.13257 1.17037 1.25183 1.30462 1.38119 1.68158 5.07144 5.11765 5.18394 5.86529 5.86749 5.88555 5.89242 5.90303 5.91360 5.91443 5.91629 5.92588 7.46123 8.57231 8.69375 8.73846 22.36534 22.43137 22.51922 22.52419 22.58574 22.61079 31.48301 41.55751 191.72118 217.44307 217.57009 217.61966 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl S O N C C C C C C H H H H H H H H 0.094037 0.074234 0.103867 0.523170 -0.281753 -0.396788 -0.387272 -0.365348 -0.636570 -0.621399 0.371475 -0.669927 0.266885 0.246676 0.218146 0.253627 0.319140 0.269683 0.285647 0.332469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl S O N C C C C C C 0.094037 0.074234 0.103867 0.523170 -0.281753 -0.396788 0.126289 0.106425 -0.047748 -0.003282 0.371475 -0.669927 0.00000 3.50114255e+00 5.33368442e-01 3.53307283e-01 1.59848202e+02 6.04052510e+00 1.17124144e+02 5.82397683e+00 -3.23374847e+00 1.03033814e+02 -18.1485 -11.5015 -7.8741 0.0018 0.0026 0.0030 7.0707 39.1704 64.1494 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 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