Gaussian 09 GINC-KIMIK2031 CBGUSER 000181349 EM64L-G09RevD.01 19-Sep-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 313.55991919999985 0 1 AuxInfo=1/0/N:16,17,18,19,12,20,11,10,15,13,14,1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,20.1/rA:27ClFFFFFFOO1CCC3CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;s10;s11;s2s3s4s10;s5s6s7s10;s8s9s11;s12;s12;s16;s17;s1s18s19;s10;s11;s16;s17;s18;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1486.inp" -scrdir="/scratch/" chk=000181349.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 000181349 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 35 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 8 8 9 10 10 10 10 11 11 11 12 12 16 16 17 17 18 18 19 19 20 13 13 13 14 14 14 15 27 15 11 13 14 21 12 15 22 16 17 18 23 19 24 20 25 20 26 1.7225 1.3406 1.3419 1.3399 1.3401 1.3424 1.3398 1.3655 1.0001 1.2063 1.5496 1.543 1.5443 1.1383 1.5143 1.5278 1.1285 1.4049 1.4032 1.3954 1.094 1.3972 1.0914 1.3981 1.091 1.397 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 15 11 11 11 13 13 14 10 10 10 12 12 15 11 11 16 2 2 2 3 3 4 5 5 5 6 6 7 8 8 9 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 13 14 21 14 21 21 12 15 22 15 22 22 16 17 17 3 4 10 4 10 10 6 7 10 7 10 10 9 11 11 18 23 23 19 24 24 20 25 25 20 26 26 18 19 19 112.9294 111.861 111.2132 107.4506 110.9712 107.5832 107.5303 113.1801 109.4885 109.5126 107.1117 109.1504 108.2639 120.6094 119.321 120.065 103.3883 104.4254 113.9697 104.0481 114.4516 115.2041 103.59 104.5308 114.1317 103.9136 114.1639 115.1832 121.761 109.2565 128.9773 120.2285 120.2021 119.5674 120.1602 120.5348 119.3049 118.7781 120.6117 120.6103 118.8285 120.5558 120.6156 119.0163 119.0462 121.9372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 27 27 13 13 13 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 13 13 13 21 21 21 10 10 15 15 22 22 10 10 12 12 22 22 11 11 17 17 11 11 16 16 12 12 23 23 12 12 24 24 16 16 25 25 17 17 26 26 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 11 12 15 22 12 15 22 12 15 22 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 16 17 16 17 16 17 8 9 8 9 8 9 18 23 18 23 19 24 19 24 20 25 20 25 20 26 20 26 1 19 1 19 1 18 1 18 -0.2763 178.9637 45.0734 164.4836 -76.9548 169.7805 -70.8093 47.7524 -72.787 46.6232 165.1848 -73.0743 168.2058 47.6274 162.0841 43.3642 -77.2142 44.7069 -74.0131 165.4085 168.0302 49.1361 -71.0093 -66.7634 174.3424 54.1971 50.6462 -68.248 171.6067 67.9811 -112.7992 -52.7859 126.4338 -169.7884 9.4313 136.0069 -44.8244 -100.9114 78.2573 16.6729 -164.1584 179.752 0.2628 0.5381 -178.9511 -179.7884 0.3443 -0.5643 179.5684 -0.1607 179.8406 179.3318 -0.667 0.213 -179.6825 -179.9181 0.1864 179.9624 -0.1954 -0.0389 179.8033 -179.9885 0.1694 -0.0931 -179.9352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 9591 NPrTT= 49895 LenC2= 8345 LenP2D= 27387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.58D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00335 0.00387 0.00480 0.00761 0.00879 0.01492 0.02027 0.02076 0.02087 0.02114 0.02120 0.02126 0.02127 0.02133 0.02146 0.03834 0.04327 0.04473 0.04813 0.05218 0.05722 0.06694 0.08076 0.08205 0.08460 0.08762 0.15774 0.15990 0.15997 0.16000 0.16007 0.17105 0.17511 0.19439 0.19788 0.21991 0.22474 0.23354 0.23664 0.24704 0.24729 0.25001 0.25060 0.25094 0.25275 0.26569 0.26834 0.27443 0.29318 0.29743 0.29977 0.30203 0.30823 0.31618 0.34361 0.34656 0.34679 0.34706 0.35837 0.37952 0.41598 0.41776 0.44942 0.45352 0.45713 0.46099 0.47174 0.48367 0.50152 0.55342 0.56820 0.57004 0.57180 0.57275 0.98664 RFO step: Lambda=-2.79939772D-07. 1 2 3 0.00145476 0.00000155 0.00000000 0.00000122 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.43978 2.66184 2.66531 2.66926 2.65299 2.67580 2.67062 2.61993 1.88175 2.36292 2.96320 2.91547 2.92227 2.08975 2.90886 2.89944 2.08337 2.67933 2.67417 2.66501 2.07064 2.66781 2.06976 2.66215 2.06650 2.66011 2.06612 1.92025 1.97431 1.92942 1.89549 1.92607 1.87334 1.86052 2.01199 1.89063 1.90585 1.86911 1.89252 1.89031 2.11570 2.08565 2.08143 1.85293 1.87171 1.93919 1.86013 1.96299 1.96998 1.85517 1.87946 1.96701 1.85073 1.94246 1.96183 2.15904 1.93653 2.18631 2.10525 2.10171 2.07620 2.10811 2.09529 2.07976 2.07434 2.10690 2.10195 2.07184 2.10757 2.10377 2.07915 2.07867 2.12536 -0.00686 3.08239 0.73597 2.82898 -1.39899 2.90594 -1.28423 0.77098 -1.34182 0.75120 2.80641 -1.36440 2.84436 0.73886 2.74699 0.67256 -1.43294 0.72613 -1.34830 2.82939 2.79446 0.71219 -1.36091 -1.29140 2.90952 0.83641 0.73748 -1.34479 2.86529 1.19632 -1.97582 -0.90847 2.20257 -2.94479 0.16625 2.51765 -0.67727 -1.58524 1.50302 0.45253 -2.74239 3.11972 -0.01368 0.00861 -3.12479 -3.11810 0.03016 -0.00646 -3.14138 -0.00534 3.13844 3.12818 -0.01123 0.00111 -3.13940 3.13609 -0.00442 -3.13839 -0.00015 0.00102 3.13926 3.14050 0.00225 -0.00217 -3.14042 0.00001 0.00001 0.00002 -0.00007 -0.00010 0.00003 -0.00002 -0.00011 0.00002 0.00000 0.00005 -0.00003 0.00011 0.00003 -0.00002 0.00000 0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00004 -0.00002 -0.00005 -0.00001 -0.00005 -0.00001 0.00003 0.00000 0.00010 -0.00004 -0.00006 -0.00001 0.00000 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00001 -0.00004 0.00006 -0.00004 -0.00003 -0.00001 -0.00006 0.00007 0.00006 -0.00004 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00004 0.00007 0.00005 -0.00005 -0.00002 -0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 0.00004 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00008 -0.00003 0.00009 0.00006 -0.00004 -0.00004 0.00003 0.00004 -0.00009 0.00012 0.00007 0.00006 0.00007 0.00003 -0.00016 0.00003 -0.00006 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00008 -0.00003 -0.00006 -0.00003 -0.00009 0.00019 0.00053 -0.00046 0.00003 -0.00032 -0.00002 -0.00002 0.00012 -0.00004 -0.00020 0.00009 0.00005 0.00000 -0.00002 0.00000 -0.00009 -0.00007 0.00000 -0.00005 0.00005 0.00013 -0.00008 -0.00009 -0.00014 -0.00030 0.00037 0.00021 -0.00014 -0.00002 0.00016 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00005 0.00001 0.00004 -0.00005 -0.00002 0.00007 -0.00005 0.00003 0.00014 -0.00004 0.00007 0.00074 0.00056 0.00067 0.00074 0.00056 0.00067 0.00122 0.00130 0.00123 0.00036 0.00044 0.00037 0.00055 0.00063 0.00056 0.00075 0.00070 0.00069 0.00141 0.00135 0.00134 0.00103 0.00098 0.00096 -0.00055 -0.00092 -0.00054 -0.00091 -0.00054 -0.00091 0.00117 0.00124 0.00109 0.00116 0.00112 0.00119 -0.00018 -0.00012 0.00019 0.00025 0.00016 0.00025 -0.00020 -0.00011 -0.00006 -0.00008 -0.00012 -0.00013 0.00009 0.00005 -0.00001 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00004 0.00006 0.00008 0.00028 0.00010 0.00005 -0.00021 -0.00022 0.00009 0.00004 -0.00025 0.00000 0.00011 -0.00010 -0.00019 0.00014 0.00004 -0.00009 0.00016 0.00011 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00026 -0.00004 -0.00007 0.00007 0.00012 -0.00010 0.00002 -0.00018 -0.00020 0.00021 0.00028 -0.00004 -0.00006 -0.00002 0.00002 0.00002 0.00007 0.00005 -0.00017 0.00016 -0.00014 0.00006 -0.00001 0.00008 0.00015 0.00019 -0.00033 -0.00007 0.00003 0.00014 -0.00019 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00005 0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00006 0.00033 -0.00003 -0.00088 -0.00079 -0.00086 -0.00080 -0.00071 -0.00078 -0.00078 -0.00068 -0.00076 -0.00040 -0.00028 -0.00042 -0.00038 -0.00025 -0.00039 -0.00041 -0.00028 -0.00043 0.00100 0.00114 0.00116 0.00099 0.00112 0.00115 0.00094 0.00108 0.00111 -0.00032 0.00017 -0.00015 0.00034 -0.00020 0.00029 0.00196 0.00160 0.00180 0.00143 0.00186 0.00150 0.00032 0.00015 -0.00016 -0.00034 -0.00032 -0.00034 0.00016 0.00014 0.00005 0.00005 0.00022 0.00022 -0.00004 -0.00001 -0.00002 0.00001 0.00010 0.00007 0.00010 0.00007 -0.00011 -0.00008 -0.00014 -0.00011 0.00013 0.00003 0.00003 -0.00012 -0.00016 0.00005 0.00000 -0.00022 0.00004 0.00002 0.00002 -0.00012 0.00020 0.00011 -0.00006 0.00000 0.00014 -0.00004 -0.00003 -0.00003 -0.00002 -0.00005 -0.00003 -0.00010 -0.00002 -0.00009 -0.00002 0.00017 0.00015 0.00046 -0.00039 0.00015 -0.00042 0.00000 -0.00020 -0.00008 0.00017 0.00008 0.00004 -0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00016 0.00011 -0.00009 0.00019 -0.00009 -0.00001 0.00001 -0.00010 0.00004 0.00013 -0.00010 0.00012 -0.00003 0.00000 -0.00003 0.00004 0.00000 0.00003 -0.00002 -0.00008 0.00004 0.00004 -0.00007 0.00003 0.00003 -0.00006 -0.00007 0.00013 0.00029 0.00000 -0.00074 -0.00082 -0.00079 -0.00007 -0.00015 -0.00012 -0.00004 -0.00012 -0.00009 0.00081 0.00102 0.00081 -0.00002 0.00019 -0.00002 0.00014 0.00035 0.00013 0.00176 0.00184 0.00185 0.00239 0.00247 0.00249 0.00198 0.00206 0.00207 -0.00086 -0.00074 -0.00069 -0.00057 -0.00075 -0.00063 0.00313 0.00284 0.00289 0.00260 0.00298 0.00269 0.00015 0.00003 0.00002 -0.00009 -0.00016 -0.00008 -0.00004 0.00003 -0.00001 -0.00002 0.00010 0.00009 0.00005 0.00005 -0.00003 -0.00003 0.00006 0.00002 0.00007 0.00003 -0.00008 -0.00004 -0.00008 -0.00004 3.43990 2.66187 2.66534 2.66914 2.65283 2.67585 2.67062 2.61971 1.88179 2.36294 2.96321 2.91534 2.92246 2.08986 2.90880 2.89944 2.08351 2.67929 2.67414 2.66498 2.07062 2.66776 2.06973 2.66206 2.06648 2.66001 2.06611 1.92042 1.97446 1.92988 1.89510 1.92623 1.87292 1.86052 2.01179 1.89055 1.90602 1.86919 1.89257 1.89030 2.11568 2.08565 2.08146 1.85290 1.87169 1.93903 1.86024 1.96289 1.97018 1.85508 1.87945 1.96702 1.85063 1.94250 1.96197 2.15894 1.93665 2.18628 2.10525 2.10168 2.07624 2.10811 2.09532 2.07974 2.07426 2.10693 2.10199 2.07178 2.10760 2.10381 2.07909 2.07860 2.12549 -0.00657 3.08240 0.73523 2.82816 -1.39977 2.90587 -1.28438 0.77086 -1.34186 0.75108 2.80632 -1.36358 2.84538 0.73967 2.74697 0.67275 -1.43296 0.72626 -1.34796 2.82952 2.79622 0.71403 -1.35906 -1.28900 2.91199 0.83890 0.73946 -1.34274 2.86736 1.19546 -1.97656 -0.90917 2.20200 -2.94553 0.16563 2.52078 -0.67443 -1.58235 1.50562 0.45551 -2.73970 3.11986 -0.01365 0.00863 -3.12488 -3.11827 0.03008 -0.00650 -3.14135 -0.00535 3.13842 3.12828 -0.01114 0.00116 -3.13936 3.13606 -0.00445 -3.13833 -0.00013 0.00109 3.13929 3.14042 0.00221 -0.00225 -3.14046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000030 0.006380 0.001455 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.271242e-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 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 5 6 7 8 8 9 10 10 10 10 11 11 11 12 12 16 16 17 17 18 18 19 19 20 13 13 13 14 14 14 15 27 15 11 13 14 21 12 15 22 16 17 18 23 19 24 20 25 20 26 1.8203 1.4086 1.4104 1.4125 1.4039 1.416 1.4132 1.3864 0.9958 1.2504 1.5681 1.5428 1.5464 1.1058 1.5393 1.5343 1.1025 1.4178 1.4151 1.4103 1.0957 1.4117 1.0953 1.4088 1.0935 1.4077 1.0933 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 15 11 11 11 13 13 14 10 10 10 12 12 15 11 11 16 2 2 2 3 3 4 5 5 5 6 6 7 8 8 9 12 12 18 12 12 19 16 16 20 17 17 20 1 1 18 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 27 13 14 21 14 21 21 12 15 22 15 22 22 16 17 17 3 4 10 4 10 10 6 7 10 7 10 10 9 11 11 18 23 23 19 24 24 20 25 25 20 26 26 18 19 19 110.0222 113.1198 110.5478 108.6037 110.3559 107.3346 106.6001 115.2783 108.3253 109.1973 107.0923 108.4336 108.3069 121.2207 119.4991 119.2574 106.165 107.2411 111.1075 106.5777 112.4708 112.8718 106.2935 107.6854 112.7012 106.0392 111.295 112.4048 123.7038 110.9549 125.2666 120.6219 120.419 118.9575 120.7861 120.0513 119.1616 118.8508 120.7163 120.4328 118.7079 120.7548 120.5372 119.1264 119.0989 121.7744 -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|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 27 27 13 13 13 14 14 14 21 21 21 11 11 11 14 14 14 21 21 21 11 11 11 13 13 13 21 21 21 10 10 15 15 22 22 10 10 12 12 22 22 11 11 17 17 11 11 16 16 12 12 23 23 12 12 24 24 16 16 25 25 17 17 26 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 15 15 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 11 12 15 22 12 15 22 12 15 22 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 16 17 16 17 16 17 8 9 8 9 8 9 18 23 18 23 19 24 19 24 20 25 20 25 20 26 20 26 1 19 1 19 1 18 1 -0.3931 176.6081 42.1677 162.0889 -80.1562 166.4979 -73.581 44.174 -76.8805 43.0406 160.7956 -78.1743 162.9696 42.3336 157.3909 38.5349 -82.1012 41.604 -77.252 162.1119 160.1108 40.8055 -77.9746 -73.9916 166.7031 47.923 42.2544 -77.0509 164.169 68.5443 -113.2062 -52.0517 126.1978 -168.7238 9.5257 144.2508 -38.8048 -90.8275 86.1169 25.9282 -157.1274 178.7468 -0.7839 0.4932 -179.0375 -178.6542 1.728 -0.3701 -179.9879 -0.306 179.8194 179.2314 -0.6432 0.0635 -179.8745 179.6846 -0.2534 -179.8167 -0.0086 0.0582 179.8664 179.9373 0.1291 -0.1246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.55991919999985 AuxInfo=1/0/N:16,17,18,19,12,20,11,10,15,13,14,1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,20.1/rA:27ClFFFFFFOO1CCC3CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;s10;s11;s2s3s4s10;s5s6s7s10;s8s9s11;s12;s12;s16;s17;s1s18s19;s10;s11;s16;s17;s18;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.482463 0.000000 7.548553 2.104997 0.000000 6.429130 2.118398 2.113954 0.000000 9.143971 4.133632 2.712663 3.819304 0.000000 8.839279 4.822372 4.147980 4.324236 2.107940 0.000000 8.697616 4.257873 3.150353 2.959068 2.119482 2.112375 0.000000 7.173066 5.439476 5.940592 5.091446 5.043638 3.228033 4.251900 0.000000 6.950615 4.697182 5.309242 5.179254 4.403200 3.095616 4.603519 2.248141 0.000000 6.781560 2.420545 2.428102 2.436626 2.423408 2.425662 2.437358 3.568083 2.988344 0.000000 6.012572 3.105409 3.762679 2.902990 3.751923 2.884064 3.094026 2.361167 2.471457 1.549577 0.000000 4.498325 2.816979 4.253360 3.148415 4.973200 4.367039 4.405984 3.215192 3.144283 2.557672 1.514323 0.000000 6.456142 1.340633 1.341872 1.339896 3.028891 3.753594 2.934794 4.861539 4.393489 1.543034 2.561793 2.927889 0.000000 8.269781 3.730006 2.835296 3.143953 1.340150 1.342380 1.339842 3.828225 3.570134 1.544252 2.552963 3.907527 2.543873 0.000000 6.628095 4.342336 4.935767 4.398851 4.215764 2.756793 3.874188 1.365547 1.206326 2.512989 1.527828 2.447230 3.877796 3.104515 0.000000 3.986313 3.022393 4.754259 4.126217 5.528514 5.059812 5.434676 3.927085 3.111553 3.203628 2.536449 1.404925 3.566633 4.667001 2.938849 0.000000 3.987835 3.365322 4.839165 3.207303 5.911178 5.347367 4.948997 3.957176 4.435730 3.575031 2.518609 1.403227 3.526462 4.793980 3.574764 2.432727 0.000000 2.694025 3.692183 5.683634 4.942602 6.816142 6.446702 6.680910 5.081665 4.384482 4.487385 3.818511 2.427981 4.542333 5.991556 4.247719 1.395442 2.810489 0.000000 2.693520 3.978864 5.755527 4.202640 7.132382 6.676992 6.291406 5.106205 5.410435 4.761595 3.807463 2.427196 4.511066 6.092449 4.713109 2.809085 1.397199 2.443839 0.000000 1.722497 4.100695 6.109167 4.952811 7.502911 7.122958 7.024190 5.560496 5.367621 5.109583 4.290084 2.775830 4.922604 6.578164 4.961529 2.404214 2.405404 1.398062 1.396961 0.000000 6.820324 2.588625 2.811471 3.351489 2.630521 2.762228 3.360076 3.902001 2.605132 1.138266 2.180533 2.899569 2.176643 2.176988 2.620755 3.028868 4.145185 4.314986 5.164371 5.210344 0.000000 6.462731 3.722417 4.097098 2.818942 4.019841 3.003263 2.735904 2.366638 3.306447 2.200647 1.128491 2.165149 2.958026 2.705815 2.165277 3.448930 2.583332 4.588497 3.977028 4.773527 3.112390 0.000000 4.850335 3.296373 4.781859 4.594468 5.194392 4.741537 5.470580 3.935051 2.507779 3.119466 2.749705 2.171845 3.752633 4.484269 2.754549 1.093970 3.425061 2.156524 3.903002 3.397353 2.581055 3.824889 0.000000 4.846510 3.836807 4.927446 3.014127 5.899171 5.279920 4.580817 3.999330 4.913963 3.771843 2.725955 2.171722 3.681321 4.720404 3.876057 3.425200 1.091400 3.901877 2.153154 3.393973 4.575144 2.317797 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5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74381 1.22405 0.97436 1.00993 1.08814 0.92421 1.78417 1.80115 1.80366 0.22820 0.22761 0.22680 0.69412 0.90135 0.94012 0.54099 0.93515 0.94697 1.13096 0.86125 1.03002 0.89458 1.21361 1.36711 1.36601 0.34624 0.45384 0.45372 1.13096 0.86125 1.03016 0.89368 1.29826 1.23958 1.40867 0.39901 0.37144 0.48499 1.13095 0.86127 1.02920 0.89447 1.40186 1.41588 1.13029 0.48185 0.48657 0.28655 1.13096 0.86125 1.03068 0.89206 1.26657 1.32835 1.35141 0.38576 0.42139 0.44467 1.13095 0.86126 1.02960 0.89383 1.37809 1.16485 1.40463 0.46548 0.31002 0.48266 1.13096 0.86126 1.03066 0.88865 1.39386 1.41143 1.14173 0.47262 0.49005 0.29339 1.13231 0.85940 0.95253 0.87567 1.25743 0.99846 1.20944 0.49833 0.19724 0.41435 1.13245 0.85920 0.97384 0.83504 1.03017 1.29653 1.08539 0.35873 0.43563 0.18970 1.17423 0.81406 0.72126 0.65652 0.84790 0.85780 0.95351 0.08689 0.08584 0.23261 1.17422 0.81394 0.71670 0.69416 0.88473 0.84434 0.93190 0.05546 0.06740 0.21058 1.17431 0.81390 0.74962 0.38925 0.86925 0.81307 0.93433 -0.13598 0.20447 -0.31384 1.17463 0.81383 0.82485 0.21438 0.74358 0.89200 0.73984 0.07129 0.09474 0.07170 1.17464 0.81382 0.82365 0.22158 0.91116 0.73255 0.73100 0.09465 0.07698 0.07751 1.17456 0.81382 0.80583 0.21888 0.73197 0.87320 0.86451 0.16395 0.10768 0.07816 1.17434 0.81398 0.75231 0.54834 0.92289 0.77014 0.94069 0.06260 0.21027 0.13835 1.17437 0.81399 0.75537 0.54192 0.91831 0.76835 0.93884 0.09198 0.21719 0.18219 1.17435 0.81403 0.75163 0.52649 0.91895 0.78044 0.93314 0.02858 0.20856 0.09064 1.17435 0.81404 0.75241 0.51725 0.92220 0.78245 0.92744 0.04816 0.21362 0.04568 1.17439 0.81396 0.75592 0.61665 0.80043 0.82670 0.96854 -0.04748 0.23319 0.02189 0.48700 0.17911 0.49789 0.19186 0.51317 0.22114 0.51649 0.23279 0.51270 0.22843 0.51279 0.22755 0.46641 0.14435 -1.3349 -2.6916 0.1961 3.0108 -132.1448 -117.3789 -116.3387 -2.0238 -1.1888 -2.3173 -10.1907 4.5752 5.6155 -2.0238 -1.1888 -2.3173 132.4757 -78.9980 2.2806 52.2604 -10.0061 -0.7835 19.9070 8.3239 -4.1223 -4.0515 -5612.7902 -1208.0552 -610.6840 91.4246 -28.4484 33.2532 -73.0299 -23.7525 -125.7314 -1164.8115 -940.1009 -395.7360 -26.7151 -4.9095 38.6818 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.55991919999985 AuxInfo=1/0/N:16,17,18,19,12,20,11,10,15,13,14,1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,20.1/rA:27ClFFFFFFOO1CCC3CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;s10;s11;s2s3s4s10;s5s6s7s10;s8s9s11;s12;s12;s16;s17;s1s18s19;s10;s11;s16;s17;s18;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.829771 0.000000 7.948523 2.253800 0.000000 6.494616 2.271282 2.263030 0.000000 9.428549 4.167291 2.726553 4.026194 0.000000 8.947830 4.868364 4.180964 4.333277 2.256404 0.000000 8.827733 4.248956 2.942327 2.900945 2.274563 2.260085 0.000000 7.143633 5.518377 6.068057 5.168504 5.164352 3.221287 4.587453 0.000000 7.188360 4.571257 5.235725 5.123701 4.221053 3.039268 4.693097 2.325844 0.000000 7.010203 2.435063 2.456198 2.463616 2.457228 2.446784 2.460589 3.658763 2.906564 0.000000 6.171431 3.183720 3.827486 2.886035 3.791015 2.789490 3.163703 2.407854 2.476506 1.568057 0.000000 4.632526 2.964382 4.408424 3.092842 5.068284 4.320391 4.447445 3.171622 3.215689 2.624812 1.539303 0.000000 6.712655 1.408584 1.410423 1.412510 3.102621 3.780606 2.853027 4.961896 4.309669 1.542798 2.595929 3.006401 0.000000 8.471267 3.747522 2.776291 3.192580 1.403904 1.415972 1.413232 3.980873 3.508714 1.546396 2.559751 3.951744 2.536012 0.000000 6.775182 4.348294 4.970308 4.393148 4.190112 2.675350 4.027483 1.386406 1.250405 2.515118 1.534319 2.472225 3.888865 3.122617 0.000000 4.102960 3.091887 4.952010 4.076851 5.648993 5.112882 5.520035 3.850365 3.208868 3.299833 2.577256 1.417841 3.644956 4.763251 2.976661 0.000000 4.102261 3.635837 5.029885 3.164737 6.034029 5.248704 4.947261 3.912151 4.529046 3.653332 2.552882 1.415110 3.652666 4.826818 3.608547 2.444178 0.000000 2.791802 3.833179 5.941701 4.903353 6.972717 6.505499 6.758025 4.980606 4.511273 4.607463 3.874111 2.456851 4.661107 6.104332 4.296924 1.410264 2.827897 0.000000 2.790527 4.290191 6.010413 4.174004 7.292742 6.615369 6.298223 5.029448 5.536074 4.871209 3.859987 2.457766 4.670427 6.156823 4.760711 2.830750 1.411744 2.460602 0.000000 1.820251 4.354661 6.392772 4.923715 7.677201 7.128796 7.068200 5.460383 5.505876 5.236425 4.351239 2.812275 5.077815 6.676873 5.015018 2.427080 2.425633 1.408751 1.407668 0.000000 7.129895 2.535520 2.832054 3.359406 2.559005 2.808039 3.355455 3.937746 2.482985 1.105847 2.188169 3.003406 2.149371 2.142743 2.600790 3.201278 4.255226 4.520993 5.326944 5.411568 0.000000 6.589330 3.849995 4.139450 2.831600 4.054605 2.797462 2.791822 2.445770 3.298532 2.193433 1.102474 2.158271 3.004211 2.671250 2.152263 3.454084 2.598237 4.608626 4.005166 4.803114 3.075253 0.000000 4.956432 3.246911 4.950991 4.555549 5.306143 4.873080 5.602735 3.884763 2.597090 3.213942 2.795343 2.187262 3.797384 4.609427 2.802434 1.095734 3.442100 2.164671 3.926375 3.416824 2.761664 3.837027 0.000000 4.958338 4.116899 5.073332 2.980101 6.003215 5.118256 4.539460 3.998193 4.993935 3.824739 2.749816 2.180477 3.795615 4.715910 3.907491 3.439693 1.095269 3.923144 2.167838 3.416667 4.641683 2.338985 4.353089 0.000000 2.921243 4.426775 6.598166 5.813123 7.598923 7.240387 7.631439 5.729309 4.965572 5.351201 4.757197 3.450849 5.414162 6.858837 4.992006 2.181777 3.921412 1.093547 3.448029 2.177400 5.070527 5.583510 2.499438 5.016641 0.000000 2.921375 5.112670 6.705265 4.698802 8.110273 7.412387 6.899661 5.803204 6.544617 5.747318 4.735387 3.450948 5.426505 6.939304 5.685742 3.924071 2.183355 3.448731 1.093346 2.177367 6.301706 4.688049 5.019660 2.504600 4.346783 0.000000 7.674959 6.281743 6.848607 6.109263 5.699169 3.703197 5.371342 0.995779 2.423464 4.405999 3.284095 3.972743 5.790713 4.649290 1.964448 4.408002 4.774637 5.483014 5.784070 6.070043 4.500247 3.426062 4.277674 4.935275 6.101294 6.573213 0.000000 0.5306294 0.1835349 0.1564803 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= 212 212 212 212 212 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9591 NPrTT= 49895 LenC2= 8280 LenP2D= 27113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.26D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 213 213 213 213 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1631.20152597320 -1631.20020453554 0.001321437662 -1631.50540727252 -0.305202736981 -1631.46012729075 0.045279981776 -1631.58465251560 -0.124525224853 -1631.58922738000 -0.004574864400 -1631.58946816877 -0.000240788770 -1631.58955819407 -0.000090025300 -1631.58956347905 -0.000005284981 -1631.58963679169 -0.000073312639 -1631.58963708257 -0.000000290882 -1631.58963704807 0.000000034501 -1631.58963731915 -0.000000271079 -1631.58963733919 -0.000000020043 -1631.58963734018 -0.000000000990 -1631.58963734039 -0.000000000211 -1631.58963734042 -0.000000000022 -1631.58963734 17 1.626956522169e+03 -7.614577192174e+03 2.477057820444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.25189928e-01 -1.05895654e+00 7.71401642e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 17 9 9 9 9 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.044750003 0.010856454 -0.002623391 -0.056749817 0.008538628 -0.039695034 0.058499787 0.036043377 -0.018409666 -0.009044746 -0.014702675 0.071207587 0.031378792 0.047786273 -0.040878505 0.000660689 -0.069325914 -0.021209137 -0.002919838 0.012420330 0.072132530 -0.000184471 -0.020848293 0.020818118 0.003840944 0.004064734 -0.069042163 -0.001229204 -0.000088164 -0.019666726 0.008267917 -0.003449123 0.015478997 0.001828080 -0.002528592 0.003472551 0.010401231 -0.026115763 -0.013604746 -0.028417020 0.011693902 -0.012434046 0.002498178 0.001919949 0.052138804 0.004121183 -0.001339360 -0.006867965 0.002314059 -0.000990932 0.005109419 0.000096101 -0.000225745 -0.007351438 -0.001567248 0.000596528 0.007437177 0.022308871 -0.005335594 0.001404098 0.004132711 0.002343596 0.017967784 -0.002906781 0.002119428 -0.015201468 -0.000072887 -0.000237536 -0.001144366 0.001900141 -0.000119732 0.001829043 -0.001485229 0.000316942 -0.001326767 -0.001694364 0.000348787 0.001146711 -0.001227075 0.006258495 -0.000687400 0.072132530 0.023719399 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1631.63219200880 -1631.63225242996 -0.000060421162 -1631.63225231898 0.000000110976 -1631.63225273130 -0.000000412318 -1631.63225285305 -0.000000121752 -1631.63225289368 -0.000000040628 -1631.63225289409 -0.000000000412 -1631.63225289416 -0.000000000070 -1631.63225289417 -0.000000000006 -1631.63225289 9 1.625284507912e+03 -7.543880225042e+03 2.442893488989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716162 -24.334429 -24.332202 -24.331540 -24.329728 -24.329677 -24.328548 -18.843690 -18.800018 -10.187194 -10.185362 -10.074239 -10.006522 -9.986414 -9.984459 -9.955974 -9.940478 -9.939611 -9.939477 -9.938730 -9.195166 -7.020966 -7.007237 -7.006765 -1.223133 -1.216755 -1.144071 -1.143395 -1.139859 -1.138509 -1.052327 -0.972823 -0.836491 -0.821476 -0.782752 -0.734358 -0.711272 -0.678250 -0.669354 -0.623284 -0.595285 -0.587854 -0.565595 -0.561416 -0.554087 -0.543240 -0.540866 -0.528481 -0.504258 -0.487433 -0.470590 -0.450364 -0.443434 -0.441021 -0.430510 -0.422246 -0.418640 -0.414172 -0.412634 -0.409160 -0.404485 -0.397654 -0.388557 -0.383269 -0.381487 -0.377398 -0.376758 -0.371078 -0.368628 -0.366332 -0.365024 -0.361360 -0.342076 -0.339066 -0.307595 -0.304821 -0.281255 -0.269379 -0.258424 -0.238176 -0.091135 -0.070850 -0.061921 -0.027246 -0.023094 -0.002783 0.006225 0.014996 0.018053 0.021612 0.032698 0.062691 0.073047 0.079548 0.096269 0.112377 0.122734 0.126956 0.136720 0.139616 0.148868 0.164848 0.188060 0.191743 0.200665 0.206818 0.222295 0.230699 0.241152 0.247392 0.265629 0.268499 0.281255 0.285285 0.294467 0.295551 0.313322 0.319053 0.322106 0.334859 0.345759 0.355574 0.360907 0.367136 0.377857 0.396516 0.401270 0.403010 0.409068 0.417622 0.429918 0.447089 0.450853 0.459150 0.469659 0.474302 0.498004 0.514235 0.525645 0.547873 0.588904 0.591747 0.608644 0.625731 0.639869 0.662694 0.677308 0.679691 0.692408 0.717561 0.726275 0.734888 0.761418 0.777328 0.778461 0.784150 0.795393 0.803185 0.823889 0.843948 0.856003 0.862136 0.881781 0.902783 0.916638 0.931812 0.951133 0.954596 0.971956 0.988047 0.992393 1.013720 1.028058 1.045080 1.056351 1.064834 1.082577 1.089998 1.110259 1.125123 1.146839 1.167796 1.179568 1.194228 1.208247 1.232932 1.283935 1.366084 1.403419 1.475697 1.642548 1.714516 1.815729 1.847984 1.887156 1.905939 2.136278 2.207671 5.862474 5.893704 5.897609 8.795438 22.188971 22.302259 22.338874 22.435085 22.508241 22.545559 22.547185 22.606917 22.648853 22.678885 22.753369 41.440382 41.522080 52.897752 52.906466 52.931241 52.937059 53.012555 53.050011 217.697166 137.016881 37.166275 37.166438 37.166143 37.166396 37.166217 37.166205 29.115554 29.116691 15.965276 15.965398 15.956428 15.954489 15.956546 15.955683 15.954914 15.954390 15.954542 15.954532 15.954226 21.398103 20.479023 20.497522 20.497704 3.251994 3.319297 3.852100 3.854534 3.881494 3.888329 2.515381 2.843982 1.638425 1.881059 2.212700 1.973930 1.616274 2.372279 2.504842 2.605720 1.941231 1.523035 2.036518 2.315135 2.170621 2.256805 2.798503 2.595800 1.703741 1.437277 2.005683 2.082724 1.813941 1.701620 1.757719 2.941990 2.896171 3.071157 3.063013 1.444374 2.261065 2.282402 2.963864 2.777553 3.409491 3.064856 2.665152 3.376976 3.388901 2.045502 2.563885 2.061238 1.950441 1.434129 2.424199 1.815150 2.387910 2.402396 1.166706 1.785466 2.152961 1.449710 1.842246 2.655930 3.098905 2.662112 3.408943 3.000067 3.821501 2.461544 3.895113 1.889913 1.478216 1.467039 1.840500 2.221201 1.978971 1.477358 1.612900 1.754757 1.871110 1.858680 1.744789 2.050757 1.467000 1.845777 1.657275 1.937661 1.681872 1.824552 1.675557 1.562321 1.461865 2.009157 1.738311 1.626474 1.895096 1.615833 1.773522 1.743444 1.875868 2.258769 1.759688 1.806449 1.891870 2.221733 1.880103 1.988228 2.064247 1.996974 2.307752 1.963914 1.855289 2.286951 2.449101 2.524340 2.300029 1.978385 2.124460 2.466867 2.799022 3.201039 2.654818 2.449422 2.321923 2.602930 2.963884 2.865468 2.912699 2.803755 3.013397 2.804715 2.896174 2.951697 2.984424 2.866317 3.216391 3.018392 2.952930 3.106705 2.980255 3.079217 2.823117 2.980433 3.151734 3.171801 3.061667 3.212309 3.258889 3.086730 3.295395 3.266403 3.199911 3.296473 3.256660 3.407061 3.236661 3.472683 3.459311 3.428179 3.430734 2.854495 3.338446 3.309680 3.392281 3.049152 3.248495 2.866132 3.141256 3.148253 4.956543 5.243017 6.314253 6.357771 6.420059 6.424621 6.424450 6.544370 16.518544 16.514592 16.580227 34.860890 57.398292 57.401071 57.389271 57.401053 57.406301 57.405099 57.403067 57.401752 57.386222 57.397709 57.384160 105.852058 105.840501 135.439332 135.436803 135.434695 135.432720 135.434851 135.428750 561.921440 1.625284507912D+03 PT2764.800S 2017-09-19T15:38:19.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl F F F F F F O O C C C C C C C C C C C H H H H H H H 0.005215 -0.117332 -0.117990 -0.118907 -0.113100 -0.121371 -0.114609 -0.395164 -0.196685 -0.430632 -0.393430 0.501605 0.359158 0.342475 0.167435 -0.333911 -0.402486 -0.226810 -0.197600 -0.164180 0.333882 0.310252 0.265692 0.250718 0.258870 0.259662 0.389243 0.00000 -24.32968 -24.32855 -18.84369 -18.80002 -10.18719 -10.18536 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0.40127 0.40301 0.40907 0.41762 0.42992 0.44709 0.45085 0.45915 0.46966 0.47430 0.49800 0.51423 0.52564 0.54787 0.58890 0.59175 0.60864 0.62573 0.63987 0.66269 0.67731 0.67969 0.69241 0.71756 0.72628 0.73489 0.76142 0.77733 0.77846 0.78415 0.79539 0.80318 0.82389 0.84395 0.85600 0.86214 0.88178 0.90278 0.91664 0.93181 0.95113 0.95460 0.97196 0.98805 0.99239 1.01372 1.02806 1.04508 1.05635 1.06483 1.08258 1.09000 1.11026 1.12512 1.14684 1.16780 1.17957 1.19423 1.20825 1.23293 1.28394 1.36608 1.40342 1.47570 1.64255 1.71452 1.81573 1.84798 1.88716 1.90594 2.13628 2.20767 5.86247 5.89370 5.89761 8.79544 22.18897 22.30226 22.33887 22.43509 22.50824 22.54556 22.54718 22.60692 22.64885 22.67888 22.75337 41.44038 41.52208 52.89775 52.90647 52.93124 52.93706 53.01255 53.05001 217.69717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74384 1.22402 0.97466 1.01029 1.08944 0.92752 1.78253 1.80152 1.80342 0.22885 0.22789 0.22715 0.66637 0.90242 0.93302 0.57345 0.95915 0.96503 1.13104 0.86120 1.03281 0.91125 1.22698 1.37502 1.30647 0.38909 0.46544 0.44035 1.13104 0.86120 1.03334 0.91012 1.23550 1.26659 1.40574 0.39630 0.40757 0.49356 1.13103 0.86122 1.03192 0.91237 1.37986 1.41670 1.11218 0.47715 0.49262 0.32749 1.13104 0.86119 1.03391 0.90877 1.26125 1.34001 1.30686 0.39904 0.45098 0.43914 1.13103 0.86122 1.03194 0.91234 1.39814 1.10226 1.40877 0.48253 0.32146 0.49654 1.13104 0.86121 1.03327 0.90760 1.40713 1.38944 1.11077 0.48673 0.48584 0.32747 1.13236 0.85935 0.95655 0.88436 1.26108 0.99226 1.19423 0.49815 0.19680 0.41181 1.13254 0.85913 0.97625 0.85917 1.02469 1.30217 1.04865 0.36839 0.45365 0.20564 1.17424 0.81404 0.72813 0.63651 0.84057 0.84963 0.97062 0.06642 0.06672 0.23451 1.17426 0.81394 0.71914 0.69403 0.87387 0.83534 0.94026 0.06090 0.07046 0.19232 1.17436 0.81393 0.74956 0.40961 0.85815 0.80633 0.92787 -0.13283 0.20934 -0.30747 1.17489 0.81377 0.81878 0.29478 0.70954 0.86633 0.70269 0.06802 0.09272 0.06662 1.17489 0.81376 0.81814 0.29505 0.87281 0.69849 0.70485 0.09025 0.07459 0.07171 1.17466 0.81383 0.80654 0.24861 0.71632 0.85535 0.85290 0.17093 0.10296 0.07779 1.17437 0.81400 0.75268 0.56231 0.91485 0.76363 0.93858 0.06208 0.21786 0.14660 1.17440 0.81401 0.75556 0.55568 0.91241 0.76241 0.93522 0.09143 0.22161 0.17584 1.17438 0.81406 0.75318 0.53332 0.91252 0.77388 0.93173 0.02123 0.21570 0.08575 1.17438 0.81407 0.75343 0.52898 0.91518 0.77538 0.92748 0.03828 0.21950 0.05293 1.17452 0.81398 0.75215 0.65398 0.75750 0.81448 0.95688 -0.03486 0.23681 -0.00775 0.49754 0.15071 0.50778 0.18187 0.51206 0.22343 0.51434 0.23829 0.51067 0.22980 0.51073 0.22831 0.46970 0.13903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl F F F F F F O O C C C C C C C C C C C H H H H H H H -0.040548 -0.139644 -0.140953 -0.142542 -0.132194 -0.146238 -0.140508 -0.386956 -0.230292 -0.381390 -0.374504 0.491149 0.391851 0.385458 0.180120 -0.346962 -0.398548 -0.215745 -0.199608 -0.117678 0.351749 0.310351 0.264515 0.247364 0.259528 0.260952 0.391275 0.00000 -4.53271581e-01 -1.09678952e+00 6.17768269e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1521 -2.7878 0.1570 3.0205 -134.8647 -117.7966 -116.6059 -1.1183 -0.7934 -1.4153 -11.7756 5.2925 6.4832 -1.1183 -0.7934 -1.4153 149.1450 -76.8453 1.8361 49.9432 -9.0565 -2.8462 18.0517 6.4292 -9.8418 -5.4364 -5947.1791 -1220.7567 -637.1782 47.8920 -8.9144 1.7933 -46.0618 -6.1373 -121.5958 -1220.2895 -984.1242 -397.0145 -29.1456 1.2710 24.7885 0 -1631.6322529 5.181E-9 4.096E-5 -8.7548893,3.9348095,4.8200798,-0.8314582,-0.5898389,-1.0522343 C01 [X(C11H7Cl1F6O2)] -0.4532716 -1.0967895 0.0617768 @ -0.000009370 0.000015504 -0.000001940 0.000000750 -0.000012373 -0.000016926 0.000030467 -0.000004548 -0.000028721 0.000026050 0.000014512 -0.000071270 -0.000053960 -0.000049203 0.000071164 0.000050850 -0.000025376 -0.000000348 0.000029487 -0.000044936 -0.000013674 -0.000022211 0.000092498 -0.000096205 0.000014208 -0.000017083 0.000003499 -0.000019531 0.000007278 0.000081579 -0.000100331 -0.000023415 -0.000064877 0.000009458 0.000021797 -0.000026747 -0.000019797 -0.000024560 0.000081269 0.000099105 0.000107187 -0.000040543 -0.000023981 -0.000061440 0.000111874 -0.000016825 0.000012636 0.000011976 -0.000021562 -0.000011867 -0.000012650 -0.000025362 0.000017030 0.000024487 -0.000010343 0.000013617 -0.000020431 0.000101206 -0.000008780 -0.000001071 -0.000048119 0.000000971 -0.000032116 0.000016016 -0.000014364 0.000040529 0.000002453 0.000001420 0.000014135 -0.000013590 0.000004960 -0.000011391 0.000005234 0.000009559 0.000005227 0.000004482 0.000010501 -0.000006817 -0.000004785 -0.000031524 -0.000000012 313.55991919999985 AuxInfo=1/0/N:16,17,18,19,12,20,11,10,15,13,14,1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,20.1/rA:27ClFFFFFFOO1CCC3CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;s10;s11;s2s3s4s10;s5s6s7s10;s8s9s11;s12;s12;s16;s17;s1s18s19;s10;s11;s16;s17;s18;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000181349 EM64L-G09RevD.01 19-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H7ClF6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.55991919999985 0 1 AuxInfo=1/0/N:16,17,18,19,12,20,11,10,15,13,14,1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,20.1/rA:27ClFFFFFFOO1CCC3CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;s10;s11;s2s3s4s10;s5s6s7s10;s8s9s11;s12;s12;s16;s17;s1s18s19;s10;s11;s16;s17;s18;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24979.inp" -scrdir="/scratch/" chk=000181349-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 000181349 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 35 19 19 19 19 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000270 0.000071 0.049074 0.017288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.288395e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1844.0700078376 222 520 222 80 80 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.55991919999985 AuxInfo=1/0/N:16,17,18,19,12,20,11,10,15,13,14,1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,20.1/rA:27ClFFFFFFOO1CCC3CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;s10;s11;s2s3s4s10;s5s6s7s10;s8s9s11;s12;s12;s16;s17;s1s18s19;s10;s11;s16;s17;s18;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.829771 0.000000 7.948523 2.253799 0.000000 6.494616 2.271282 2.263030 0.000000 9.428548 4.167291 2.726553 4.026194 0.000000 8.947829 4.868364 4.180964 4.333277 2.256404 0.000000 8.827733 4.248956 2.942327 2.900945 2.274562 2.260085 0.000000 7.143633 5.518377 6.068057 5.168504 5.164352 3.221287 4.587453 0.000000 7.188360 4.571258 5.235725 5.123701 4.221053 3.039267 4.693096 2.325843 0.000000 7.010203 2.435064 2.456198 2.463617 2.457228 2.446783 2.460589 3.658763 2.906563 0.000000 6.171430 3.183720 3.827486 2.886035 3.791015 2.789491 3.163703 2.407854 2.476507 1.568057 0.000000 4.632526 2.964382 4.408423 3.092842 5.068284 4.320390 4.447445 3.171622 3.215689 2.624812 1.539302 0.000000 6.712655 1.408584 1.410422 1.412510 3.102620 3.780606 2.853026 4.961897 4.309669 1.542799 2.595930 3.006401 0.000000 8.471267 3.747522 2.776291 3.192580 1.403904 1.415972 1.413231 3.980873 3.508713 1.546396 2.559752 3.951744 2.536012 0.000000 6.775182 4.348294 4.970308 4.393148 4.190112 2.675349 4.027483 1.386406 1.250405 2.515118 1.534320 2.472226 3.888866 3.122616 0.000000 4.102960 3.091888 4.952010 4.076851 5.648994 5.112882 5.520035 3.850364 3.208868 3.299833 2.577256 1.417841 3.644957 4.763251 2.976661 0.000000 4.102261 3.635837 5.029885 3.164738 6.034030 5.248704 4.947261 3.912151 4.529045 3.653332 2.552881 1.415111 3.652667 4.826818 3.608548 2.444178 0.000000 2.791802 3.833179 5.941701 4.903353 6.972717 6.505498 6.758025 4.980606 4.511273 4.607463 3.874111 2.456851 4.661108 6.104332 4.296924 1.410264 2.827897 0.000000 2.790527 4.290191 6.010413 4.174004 7.292741 6.615369 6.298223 5.029447 5.536073 4.871209 3.859986 2.457767 4.670428 6.156823 4.760712 2.830750 1.411744 2.460601 0.000000 1.820251 4.354661 6.392772 4.923715 7.677201 7.128796 7.068199 5.460383 5.505876 5.236425 4.351238 2.812275 5.077816 6.676873 5.015019 2.427080 2.425633 1.408750 1.407667 0.000000 7.129895 2.535521 2.832054 3.359407 2.559005 2.808038 3.355455 3.937746 2.482984 1.105847 2.188169 3.003406 2.149371 2.142743 2.600790 3.201279 4.255227 4.520994 5.326944 5.411569 0.000000 6.589330 3.849995 4.139450 2.831599 4.054606 2.797462 2.791822 2.445770 3.298533 2.193433 1.102474 2.158270 3.004211 2.671251 2.152264 3.454084 2.598236 4.608626 4.005165 4.803113 3.075254 0.000000 4.956432 3.246911 4.950990 4.555549 5.306143 4.873079 5.602735 3.884763 2.597090 3.213942 2.795343 2.187262 3.797384 4.609427 2.802435 1.095734 3.442100 2.164671 3.926375 3.416824 2.761664 3.837027 0.000000 4.958338 4.116899 5.073332 2.980101 6.003215 5.118256 4.539460 3.998193 4.993935 3.824739 2.749816 2.180478 3.795616 4.715910 3.907492 3.439692 1.095269 3.923144 2.167838 3.416667 4.641684 2.338984 4.353089 0.000000 2.921243 4.426776 6.598166 5.813123 7.598924 7.240387 7.631439 5.729308 4.965573 5.351202 4.757197 3.450849 5.414163 6.858837 4.992007 2.181777 3.921412 1.093547 3.448029 2.177400 5.070527 5.583510 2.499438 5.016641 0.000000 2.921376 5.112670 6.705265 4.698801 8.110273 7.412387 6.899661 5.803204 6.544617 5.747318 4.735387 3.450948 5.426506 6.939304 5.685743 3.924071 2.183355 3.448731 1.093347 2.177368 6.301706 4.688049 5.019660 2.504600 4.346783 0.000000 7.674959 6.281743 6.848607 6.109263 5.699170 3.703197 5.371342 0.995779 2.423464 4.405998 3.284095 3.972743 5.790713 4.649289 1.964448 4.408001 4.774636 5.483014 5.784070 6.070043 4.500246 3.426062 4.277674 4.935275 6.101294 6.573214 0.000000 C11H7ClF6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.55991919999985 AuxInfo=1/0/N:16,17,18,19,12,20,11,10,15,13,14,1,2,3,4,5,6,7,8,9/E:(1,2)(3,4)(10,11)(13,14,15,16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,20.1/rA:27ClFFFFFFOO1CCC3CCC3C3C3C3C3C3HHHHHHH/rB:;;;;;;;;;s10;s11;s2s3s4s10;s5s6s7s10;s8s9s11;s12;s12;s16;s17;s1s18s19;s10;s11;s16;s17;s18;s19;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5306294 0.1835349 0.1564803 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= 9591 NPrTT= 49895 LenC2= 8280 LenP2D= 27113. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.26D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 213 213 213 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1631.22599707012 -1631.14758035891 0.078416711204 -1631.52644702288 -0.378866663970 -1631.47288553049 0.053561492398 -1631.61952006773 -0.146634537244 -1631.63125134092 -0.011731273190 -1631.63201072037 -0.000759379446 -1631.63212098063 -0.000110260265 -1631.63212893930 -0.000007958674 -1631.63220405878 -0.000075119477 -1631.63220407011 -0.000000011329 -1631.63220430390 -0.000000233789 -1631.63220470859 -0.000000404692 -1631.63220472271 -0.000000014113 -1631.63220472510 -0.000000002397 -1631.63220472529 -0.000000000190 -1631.63220472527 0.000000000024 -1631.63220473 17 1.625284771826e+03 -7.543880689234e+03 2.442893704845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 939524096 MDV= 632986736 LenX= 632986736 LenY= 632937011 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= 24753 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920891. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.35D-14 1.19D-09 XBig12= 2.86D+02 8.90D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.35D-14 1.19D-09 XBig12= 8.79D+01 2.67D+00. 81 vectors produced by pass 2 Test12= 1.35D-14 1.19D-09 XBig12= 5.15D-01 1.32D-01. 81 vectors produced by pass 3 Test12= 1.35D-14 1.19D-09 XBig12= 8.90D-04 3.66D-03. 76 vectors produced by pass 4 Test12= 1.35D-14 1.19D-09 XBig12= 2.15D-07 3.42D-05. 18 vectors produced by pass 5 Test12= 1.35D-14 1.19D-09 XBig12= 3.24D-11 5.14D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.19D-09 XBig12= 1.05D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 421 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.388 -15.432 101.810 1.134 -6.203 118.839 298.945 -31.342 157.086 3.774 -19.458 268.805 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1998.100S 2017-09-19T15:46:50.000+02:00 -100.71616 -24.33443 -24.33221 -24.33154 -24.32973 -24.32967 -24.32855 -18.84370 -18.80002 -10.18719 -10.18537 -10.07423 -10.00652 -9.98641 -9.98445 -9.95596 -9.94047 -9.93960 -9.93947 -9.93872 -9.19516 -7.02096 -7.00723 -7.00676 -1.22313 -1.21676 -1.14407 -1.14340 -1.13986 -1.13851 -1.05233 -0.97283 -0.83649 -0.82148 -0.78275 -0.73435 -0.71126 -0.67825 -0.66935 -0.62329 -0.59528 -0.58785 -0.56559 -0.56142 -0.55409 -0.54324 -0.54087 -0.52849 -0.50426 -0.48743 -0.47059 -0.45037 -0.44343 -0.44102 -0.43050 -0.42225 -0.41864 -0.41418 -0.41263 -0.40915 -0.40448 -0.39765 -0.38856 -0.38327 -0.38149 -0.37740 -0.37676 -0.37108 -0.36863 -0.36633 -0.36503 -0.36136 -0.34207 -0.33906 -0.30760 -0.30481 -0.28125 -0.26938 -0.25841 -0.23816 -0.09113 -0.07084 -0.06191 -0.02724 -0.02308 -0.00279 0.00621 0.01499 0.01805 0.02161 0.03270 0.06270 0.07305 0.07955 0.09628 0.11238 0.12273 0.12696 0.13673 0.13962 0.14887 0.16486 0.18807 0.19175 0.20068 0.20683 0.22231 0.23072 0.24122 0.24740 0.26562 0.26853 0.28127 0.28526 0.29449 0.29561 0.31333 0.31906 0.32210 0.33488 0.34578 0.35562 0.36091 0.36715 0.37783 0.39650 0.40130 0.40302 0.40910 0.41764 0.42993 0.44709 0.45088 0.45913 0.46966 0.47433 0.49799 0.51423 0.52567 0.54790 0.58890 0.59175 0.60864 0.62574 0.63990 0.66270 0.67732 0.67969 0.69241 0.71754 0.72626 0.73488 0.76143 0.77733 0.77845 0.78415 0.79539 0.80319 0.82391 0.84395 0.85602 0.86213 0.88177 0.90277 0.91665 0.93180 0.95113 0.95460 0.97197 0.98803 0.99240 1.01371 1.02806 1.04508 1.05636 1.06482 1.08260 1.08998 1.11024 1.12513 1.14684 1.16780 1.17957 1.19422 1.20825 1.23295 1.28393 1.36611 1.40345 1.47570 1.64256 1.71450 1.81573 1.84799 1.88715 1.90595 2.13628 2.20769 5.86247 5.89371 5.89762 8.79544 22.18897 22.30226 22.33888 22.43509 22.50825 22.54556 22.54719 22.60693 22.64886 22.67889 22.75338 41.44038 41.52208 52.89775 52.90647 52.93124 52.93706 53.01255 53.05001 217.69717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl F F F F F F O O C C C C C C C C C C C H H H H H H H -0.040522 -0.139665 -0.140954 -0.142509 -0.132235 -0.146269 -0.140532 -0.386949 -0.230335 -0.381360 -0.374624 0.491523 0.391711 0.385652 0.180237 -0.347033 -0.398635 -0.215716 -0.199633 -0.117756 0.351706 0.310338 0.264477 0.247335 0.259501 0.260972 0.391274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl F F F F F F O O C C C C C C C C C C C -0.040522 -0.139665 -0.140954 -0.142509 -0.132235 -0.146269 -0.140532 0.004325 -0.230335 -0.029655 -0.064286 0.491523 0.391711 0.385652 0.180237 -0.082556 -0.151300 0.043786 0.061339 -0.117756 0.00000 4.35689124e-01 1.07046623e+00 2.76461051e-01 1.81387992e+02 -1.54324240e+01 1.01809881e+02 1.13434823e+00 -6.20300174e+00 1.18838502e+02 -3.9582 -2.2165 -0.0018 -0.0006 0.0009 7.8208 27.7763 37.2284 48.8541 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.7287 37.2233 48.8409 51.5952 72.0030 78.5002 118.5471 123.2094 143.2786 157.6835 167.7675 196.3123 243.4234 270.5816 276.8106 293.1531 304.5291 331.8523 346.8567 395.3633 409.0135 436.7967 462.8370 464.4628 480.0312 502.1255 557.0577 574.9659 604.6348 608.3574 633.0059 636.9505 655.2464 710.3143 727.3714 792.3904 806.0764 830.3098 835.8874 853.0568 905.3127 953.9526 959.4123 973.6682 1000.6691 1016.7808 1024.8689 1055.1377 1076.1852 1078.1830 1094.6571 1116.8215 1177.6302 1189.5389 1191.4291 1193.2961 1227.1172 1255.5363 1295.7725 1312.9870 1339.8877 1362.7648 1384.0173 1407.4922 1477.9524 1588.2324 1599.8603 1652.3472 3045.2076 3072.8143 3140.5794 3143.8104 3173.2079 3177.2614 3516.9275 13.2804 11.1027 15.4916 5.6753 10.0141 9.1872 9.3601 11.1607 9.5859 13.2694 12.8082 12.0824 10.8718 15.5443 13.5203 10.6325 18.1113 6.2938 5.5901 9.4516 2.8829 12.2190 11.8089 17.5160 14.3179 3.3913 2.7430 3.7256 5.4610 4.3289 5.9527 6.4672 2.9452 5.0683 4.5332 4.6404 6.1547 1.3788 1.5421 4.7742 3.9472 4.2112 1.6552 1.3983 4.6053 9.1382 6.9698 3.0117 2.9084 3.1300 7.8230 1.4560 5.7737 3.5730 2.8184 1.2654 1.4270 1.5625 1.4040 1.5296 1.6016 1.7047 5.7083 2.2744 2.3506 7.2829 6.1534 8.7757 1.0833 1.0850 1.0902 1.0905 1.0954 1.0963 1.0642 0.0060 0.0091 0.0218 0.0089 0.0306 0.0334 0.0775 0.0998 0.1159 0.1944 0.2124 0.2743 0.3796 0.6705 0.6104 0.5384 0.9896 0.4084 0.3963 0.8705 0.2842 1.3735 1.4904 2.2263 1.9439 0.5038 0.5015 0.7257 1.1763 0.9439 1.4053 1.5459 0.7450 1.5067 1.4131 1.7167 2.3562 0.5601 0.6348 2.0469 1.9060 2.2579 0.8977 0.7811 2.7170 5.5663 4.3133 1.9755 1.9846 2.1438 5.5230 1.0700 4.7176 2.9788 2.3572 1.0616 1.2660 1.4512 1.3889 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