Gaussian 09 GINC-KIMIK2024 CBGUSER 000218655 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.60829999999987 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,7,6,5,13,18,1,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:28ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;s5;s5;s7s8;s7s9;s4s6;s1s6;s6;s13;s14;s15s16;s2s3s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21981.inp" -scrdir="/scratch/" chk=000218655.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000218655 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R28 R29 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 16 17 13 18 28 18 5 12 8 9 12 13 14 10 11 18 10 19 11 20 21 22 23 15 16 24 17 25 17 26 27 1.7262 1.3826 0.9945 1.2113 1.4226 1.2915 1.4102 1.4099 1.4813 1.4044 1.4058 1.4068 1.4057 1.4715 1.3914 1.0886 1.3916 1.0894 1.0949 1.0948 1.1054 1.3956 1.3972 1.094 1.3985 1.0905 1.3987 1.0901 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 5 4 4 8 12 12 13 10 10 11 5 5 10 5 5 11 7 7 8 7 7 9 4 4 6 1 1 6 6 6 16 13 13 17 14 14 17 15 15 16 2 2 3 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 12 8 9 9 13 14 14 11 18 18 10 19 19 11 20 20 8 21 21 9 22 22 6 23 23 6 15 15 16 24 24 17 25 25 17 26 26 16 27 27 3 7 7 111.9695 124.1811 119.8596 119.1919 120.6557 120.8056 121.076 118.1173 120.2073 118.3026 121.49 119.4013 120.1966 120.3948 119.4463 120.023 120.5242 120.1533 119.3978 120.4486 120.134 119.419 120.4469 118.987 125.6165 115.396 119.8751 118.1613 121.9606 120.4935 119.2529 120.2518 118.9632 120.4276 120.609 120.309 119.7364 119.9542 120.1526 119.737 120.1101 118.736 111.7402 129.5238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 12 12 5 5 4 4 9 9 4 4 8 8 13 13 14 14 12 12 14 14 12 12 13 13 11 11 18 18 10 10 18 18 10 10 11 11 5 5 19 19 5 5 20 20 1 1 6 6 6 6 24 24 13 13 25 25 14 14 26 26 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 5 5 12 12 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 3 7 8 9 6 23 10 19 10 19 11 20 11 20 4 23 4 23 1 15 1 15 16 24 16 24 8 21 8 21 9 22 9 22 2 3 2 3 7 21 7 21 7 22 7 22 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 0.2215 -179.879 87.4075 -98.7645 -179.3728 0.3657 173.3467 -5.6778 -0.3895 -179.414 -173.45 5.626 0.3276 179.4036 -150.4428 29.7925 29.944 -149.8207 1.5832 -179.0498 -178.7924 0.5746 178.9401 -1.5359 -0.6832 178.8408 -0.402 179.7654 179.7238 -0.1088 0.3391 -179.7553 -179.7908 0.1148 179.9168 -0.1974 0.0444 179.9302 0.424 -179.7452 179.4465 -0.7227 -0.3004 179.7949 -179.3717 0.7237 179.2966 -0.5546 -0.0808 -179.932 0.3088 -179.9205 -179.2104 0.5602 -0.3137 179.873 179.5372 -0.2761 0.2015 -179.9859 -179.5686 0.244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7266 LenP2D= 23605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.73D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00538 0.00858 0.01143 0.01716 0.01749 0.01897 0.01922 0.01970 0.02015 0.02041 0.02058 0.02072 0.02084 0.02096 0.02105 0.02108 0.02116 0.02119 0.02123 0.02127 0.02131 0.02164 0.03056 0.03542 0.05946 0.14505 0.15824 0.15925 0.15987 0.16000 0.16001 0.16006 0.16010 0.16016 0.16173 0.20100 0.21988 0.22155 0.22261 0.22753 0.23066 0.23602 0.24102 0.24745 0.25076 0.25285 0.25581 0.26414 0.26745 0.28927 0.33264 0.34251 0.34262 0.34354 0.34617 0.34769 0.34781 0.34825 0.34882 0.35030 0.36271 0.40826 0.41530 0.41656 0.42317 0.43206 0.44414 0.44761 0.45231 0.45714 0.45923 0.46233 0.46687 0.47957 0.48854 0.50807 0.67769 0.93729 RFO step: Lambda=-9.03993120D-08. 1 2 0.00064508 0.00000023 0.00000038 0.00000037 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 R28 R29 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 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 3.46302 2.65922 1.87926 2.37436 2.67286 2.47767 2.69879 2.69124 2.78391 2.68433 2.69598 2.68399 2.68604 2.80175 2.65346 2.07068 2.65342 2.06761 2.06929 2.06590 2.09074 2.65910 2.65573 2.06884 2.66999 2.06648 2.67825 2.06879 2.06940 1.89269 2.12433 2.14666 2.05464 2.08052 2.13928 2.09879 2.04511 2.08828 2.06362 2.13120 2.09691 2.08933 2.09642 2.10275 2.06532 2.11509 2.10106 2.06898 2.11314 2.09630 2.07974 2.10711 2.11367 2.13530 2.03391 2.10335 2.04355 2.13629 2.11786 2.03880 2.12653 2.07765 2.09548 2.11005 2.09297 2.09522 2.09499 2.09649 2.08384 2.10285 2.11710 1.96607 2.20001 0.00066 3.14014 0.68763 -2.51063 -3.06336 0.10588 3.10828 0.00171 0.02416 -3.08242 -3.12487 0.02479 -0.03773 3.11193 -3.12244 -0.00696 0.02149 3.13698 0.00280 -3.13854 -3.14107 0.00077 3.13897 -0.00390 -0.00040 3.13991 -0.01544 3.12207 3.13923 -0.00644 0.00195 -3.12989 3.12993 -0.00190 3.13833 -0.00549 0.01015 -3.13366 0.00220 -3.13520 3.10863 -0.02877 0.02478 -3.12673 -3.12511 0.00657 3.14130 -0.00041 -0.00053 3.14094 -0.00020 3.14121 -3.14044 0.00096 -0.00010 3.14158 -3.14157 0.00011 0.00045 -3.14123 -3.14095 0.00055 0.00007 -0.00003 0.00000 -0.00004 0.00001 0.00004 0.00002 -0.00002 -0.00001 -0.00006 0.00002 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00005 0.00000 0.00005 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -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 0.00016 0.00000 0.00002 0.00004 -0.00007 0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00013 -0.00014 0.00011 0.00002 0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00004 -0.00009 0.00006 -0.00004 -0.00003 0.00007 0.00000 -0.00003 0.00003 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00009 0.00007 0.00000 -0.00003 0.00003 -0.00063 -0.00066 0.00037 -0.00004 -0.00001 0.00005 0.00002 0.00008 -0.00006 0.00000 -0.00010 -0.00004 -0.00075 -0.00037 -0.00065 -0.00026 -0.00005 0.00009 -0.00015 -0.00001 -0.00006 -0.00002 0.00004 0.00008 -0.00003 -0.00003 -0.00002 -0.00003 -0.00005 -0.00002 -0.00005 -0.00003 -0.00006 0.00000 -0.00005 0.00001 0.00004 0.00005 -0.00002 -0.00002 0.00011 0.00009 0.00005 0.00003 0.00010 0.00008 -0.00003 -0.00006 -0.00003 -0.00003 -0.00007 -0.00007 0.00004 -0.00001 0.00007 0.00002 -0.00001 0.00004 -0.00002 0.00003 0.00020 -0.00005 0.00000 -0.00002 0.00009 0.00006 0.00009 -0.00004 -0.00004 -0.00012 0.00004 -0.00004 0.00003 -0.00008 -0.00003 -0.00003 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00003 -0.00004 -0.00005 0.00000 -0.00001 0.00011 0.00018 -0.00010 0.00010 0.00000 -0.00002 0.00008 -0.00006 -0.00002 0.00009 -0.00006 0.00002 -0.00011 0.00008 -0.00005 0.00007 -0.00002 -0.00002 0.00002 0.00001 0.00008 -0.00012 0.00004 -0.00015 0.00011 0.00005 -0.00019 0.00001 0.00018 -0.00006 0.00014 -0.00008 -0.00013 0.00009 0.00003 0.00007 -0.00002 -0.00005 0.00000 0.00006 -0.00006 -0.00018 0.00015 0.00003 0.00003 -0.00006 0.00063 0.00078 0.00026 -0.00014 -0.00009 0.00015 -0.00024 -0.00001 0.00008 0.00016 0.00022 0.00030 0.00041 0.00079 0.00037 0.00076 0.00000 0.00007 0.00004 0.00010 -0.00003 0.00004 -0.00007 0.00001 0.00000 0.00015 -0.00010 0.00004 -0.00003 -0.00001 0.00008 0.00010 0.00007 -0.00002 -0.00003 -0.00012 0.00014 -0.00001 -0.00010 -0.00025 -0.00008 -0.00010 -0.00016 -0.00018 -0.00002 -0.00003 -0.00008 -0.00009 0.00001 -0.00011 -0.00007 -0.00019 0.00002 0.00004 0.00003 0.00005 0.00001 -0.00001 0.00014 0.00012 0.00036 -0.00004 0.00001 0.00001 0.00002 0.00009 0.00008 -0.00002 -0.00005 -0.00016 0.00006 -0.00005 0.00006 -0.00011 -0.00003 -0.00002 -0.00008 -0.00002 -0.00001 -0.00001 0.00000 -0.00007 -0.00002 0.00000 0.00003 -0.00004 -0.00005 -0.00001 -0.00001 0.00010 0.00005 -0.00023 0.00021 0.00003 -0.00001 0.00012 -0.00011 -0.00002 0.00010 -0.00007 0.00002 -0.00018 0.00014 -0.00008 0.00009 -0.00001 -0.00003 0.00001 0.00002 0.00009 -0.00012 0.00003 -0.00010 0.00002 0.00010 -0.00024 -0.00002 0.00025 -0.00006 0.00011 -0.00005 -0.00017 0.00012 0.00005 0.00008 -0.00002 -0.00006 0.00000 0.00005 -0.00005 -0.00026 0.00022 0.00004 -0.00001 -0.00003 0.00001 0.00012 0.00063 -0.00018 -0.00010 0.00020 -0.00022 0.00007 0.00002 0.00016 0.00012 0.00026 -0.00035 0.00042 -0.00028 0.00049 -0.00004 0.00016 -0.00011 0.00009 -0.00009 0.00003 -0.00003 0.00009 -0.00003 0.00011 -0.00013 0.00001 -0.00008 -0.00004 0.00003 0.00007 0.00001 -0.00001 -0.00009 -0.00012 0.00018 0.00003 -0.00013 -0.00027 0.00003 -0.00001 -0.00011 -0.00015 0.00009 0.00005 -0.00011 -0.00015 -0.00002 -0.00014 -0.00014 -0.00026 0.00007 0.00003 0.00010 0.00007 0.00000 0.00003 0.00012 0.00015 3.46338 2.65918 1.87927 2.37438 2.67288 2.47775 2.69887 2.69121 2.78385 2.68416 2.69604 2.68394 2.68610 2.80164 2.65343 2.07066 2.65334 2.06758 2.06928 2.06589 2.09073 2.65903 2.65571 2.06883 2.67002 2.06644 2.67821 2.06878 2.06939 1.89279 2.12438 2.14643 2.05485 2.08054 2.13927 2.09891 2.04500 2.08826 2.06372 2.13113 2.09693 2.08915 2.09656 2.10266 2.06541 2.11508 2.10102 2.06900 2.11316 2.09639 2.07962 2.10714 2.11357 2.13531 2.03401 2.10311 2.04353 2.13654 2.11780 2.03891 2.12648 2.07749 2.09560 2.11010 2.09305 2.09520 2.09493 2.09649 2.08389 2.10280 2.11684 1.96629 2.20005 0.00065 3.14011 0.68763 -2.51051 -3.06273 0.10569 3.10818 0.00190 0.02394 -3.08234 -3.12485 0.02494 -0.03761 3.11219 -3.12279 -0.00654 0.02122 3.13747 0.00275 -3.13838 -3.14119 0.00086 3.13888 -0.00388 -0.00042 3.14000 -0.01547 3.12218 3.13910 -0.00643 0.00187 -3.12993 3.12996 -0.00183 3.13834 -0.00551 0.01007 -3.13378 0.00238 -3.13517 3.10851 -0.02904 0.02481 -3.12674 -3.12522 0.00642 3.14139 -0.00036 -0.00065 3.14079 -0.00022 3.14107 -3.14058 0.00070 -0.00003 -3.14157 -3.14147 0.00018 0.00045 -3.14120 -3.14083 0.00070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000018 0.002524 0.000645 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.113881e-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 R28 R29 1 2 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 14 14 15 15 16 16 17 13 18 28 18 5 12 8 9 12 13 14 10 11 18 10 19 11 20 21 22 23 15 16 24 17 25 17 26 27 1.8326 1.4072 0.9945 1.2565 1.4144 1.3111 1.4281 1.4241 1.4732 1.4205 1.4266 1.4203 1.4214 1.4826 1.4042 1.0958 1.4041 1.0941 1.095 1.0932 1.1064 1.4071 1.4054 1.0948 1.4129 1.0935 1.4173 1.0948 1.0951 -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 = -0.0001|-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 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 18 5 4 4 8 12 12 13 10 10 11 5 5 10 5 5 11 7 7 8 7 7 9 4 4 6 1 1 6 6 6 16 13 13 17 14 14 17 15 15 16 2 2 3 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 28 12 8 9 9 13 14 14 11 18 18 10 19 19 11 20 20 8 21 21 9 22 22 6 23 23 6 15 15 16 24 24 17 25 25 17 26 26 16 27 27 3 7 7 108.443 121.7151 122.9948 117.722 119.2049 122.5716 120.252 117.1763 119.6498 118.237 122.1088 120.1438 119.7098 120.1159 120.4784 118.3342 121.1858 120.3816 118.544 121.0739 120.1089 119.1604 120.7283 121.1045 122.3434 116.5344 120.5129 117.0868 122.4003 121.3442 116.8144 121.8414 119.0408 120.0622 120.897 119.9184 120.0474 120.0342 120.1201 119.3953 120.4846 121.3011 112.6475 126.0512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 28 28 12 12 5 5 4 4 9 9 4 4 8 8 13 13 14 14 12 12 14 14 12 12 13 13 11 11 18 18 10 10 18 18 10 10 11 11 5 5 19 19 5 5 20 20 1 1 6 6 6 6 24 24 13 13 25 25 14 14 26 2 2 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 18 18 5 5 12 12 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 3 7 8 9 6 23 10 19 10 19 11 20 11 20 4 23 4 23 1 15 1 15 16 24 16 24 8 21 8 21 9 22 9 22 2 3 2 3 7 21 7 21 7 22 7 22 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 0.0376 179.9169 39.3982 -143.8488 -175.5176 6.0664 178.0911 0.0977 1.384 -176.6094 -179.0418 1.4202 -2.1616 178.3004 -178.9029 -0.3986 1.2316 179.7358 0.1603 -179.8253 -179.9703 0.0441 179.8499 -0.2236 -0.0228 179.9037 -0.8849 178.8813 179.8646 -0.3692 0.1115 -179.3294 179.3319 -0.1089 179.8128 -0.3147 0.5818 -179.5457 0.1263 -179.6339 178.1115 -1.6487 1.4197 -179.1483 -179.0556 0.3764 179.9834 -0.0234 -0.0305 179.9627 -0.0112 179.9779 -179.934 0.0551 -0.0055 -180.0005 -179.9986 0.0064 0.0259 -179.9791 -179.9633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 249.60829999999987 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,7,6,5,13,18,1,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:28ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;s5;s5;s7s8;s7s9;s4s6;s1s6;s6;s13;s14;s15s16;s2s3s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.335485 0.000000 9.740721 2.233664 0.000000 4.223385 6.344858 6.501450 0.000000 5.138510 4.963541 5.104096 1.422595 0.000000 2.714271 8.625701 8.768993 2.390923 3.741899 0.000000 7.527879 2.363019 2.429269 4.208559 2.790454 6.513171 0.000000 6.050868 4.788088 4.314246 2.451561 1.410221 4.576079 2.425241 0.000000 5.603286 4.110785 4.846542 2.442946 1.409869 4.621433 2.424202 2.450298 0.000000 7.190149 3.659310 2.925260 3.716380 2.418972 5.924328 1.406818 1.391435 2.812183 0.000000 6.819406 2.719200 3.662032 3.711252 2.419381 5.959499 1.405709 2.813049 1.391619 2.438260 0.000000 3.031432 7.223688 7.352821 1.291521 2.399217 1.481297 5.104462 3.262408 3.331531 4.555658 4.605341 0.000000 1.726190 9.571996 9.833178 3.618133 4.868238 1.404421 7.562918 5.755684 5.576785 7.058315 6.913981 2.509473 0.000000 4.006857 9.218846 9.245030 2.897176 4.295426 1.405826 7.051129 4.988651 5.267109 6.360744 6.580813 2.514040 2.410332 0.000000 2.683570 10.899780 11.154482 4.803233 6.135294 2.448524 8.878274 6.999689 6.852947 8.337682 8.215598 3.801813 1.395639 2.806300 0.000000 4.502857 10.587322 10.634280 4.275390 5.683284 2.433481 8.440898 6.375030 6.597788 7.748646 7.932498 3.795311 2.776935 1.397168 2.424316 0.000000 3.984330 11.357059 11.512109 5.060464 6.471669 2.816443 9.261769 7.257500 7.289413 8.633779 8.660793 4.297612 2.407037 2.425084 1.398477 1.398735 0.000000 8.886604 1.382573 1.211349 5.679115 4.261556 7.978925 1.471479 3.755369 3.781170 2.471311 2.510418 6.558630 9.008614 8.510216 10.335968 9.899655 10.732272 0.000000 6.083631 5.764196 4.993931 2.684183 2.172096 4.413767 3.415010 1.088585 3.435483 2.157277 3.901556 3.281102 5.624436 4.680391 6.781910 6.011475 6.939172 4.627551 0.000000 5.268701 4.753426 5.795508 2.667721 2.170638 4.493468 3.415609 3.435158 1.089447 3.901525 2.159526 3.398993 5.293085 5.188834 6.508339 6.419277 6.994829 4.666938 4.332320 0.000000 8.003420 4.019667 2.629606 4.608769 3.417906 6.701195 2.165699 2.163123 3.906978 1.094930 3.425523 5.377888 7.847967 7.063593 9.101015 8.426256 9.350490 2.663955 2.497116 4.996346 0.000000 7.405492 2.352782 3.939754 4.600878 3.418012 6.755595 2.164847 3.907749 2.163185 3.425753 1.094826 5.451799 7.616209 7.411600 8.901386 8.723469 9.393945 2.728773 4.996272 2.499778 4.321212 0.000000 2.653148 7.179042 7.270849 2.133727 2.748623 2.195607 5.128173 3.435870 3.570428 4.599001 4.699748 1.105415 2.741374 3.422525 4.114117 4.590803 4.866723 6.513609 3.474017 3.703984 5.368943 5.520909 0.000000 4.875603 8.718396 8.634340 2.631150 3.901186 2.162500 6.528105 4.446286 4.946237 5.780093 6.171725 2.723395 3.403180 1.094032 3.900262 2.165445 3.417369 7.953123 4.101617 5.009842 6.430994 7.045851 3.736776 0.000000 2.823164 11.664276 11.987335 5.742688 7.020339 3.433332 9.710040 7.909389 7.654527 9.218754 9.002134 4.671830 2.162973 3.896737 1.090467 3.416107 2.167450 11.150621 7.718098 7.246373 9.990466 9.633338 4.812140 4.990672 0.000000 5.592883 11.149412 11.123158 4.951830 6.314937 3.418426 8.997861 6.913847 7.252726 8.262088 8.546889 4.668876 3.867009 2.156670 3.411310 1.090081 2.160407 10.431259 6.490393 7.111287 8.883156 9.347798 5.533065 2.489051 4.316576 0.000000 4.841658 12.424955 12.582436 6.129307 7.545551 3.906876 10.335612 8.319016 8.348982 9.698601 9.724507 5.388027 3.396929 3.412832 2.158149 2.162364 1.090437 11.806118 7.968421 8.020393 10.398971 10.441027 5.937169 4.317371 2.494615 2.490057 0.000000 10.281590 0.994534 2.341210 7.318898 5.927083 9.604431 3.244783 5.654526 5.105072 4.435301 3.713457 8.193349 10.549917 10.189111 11.883612 11.561068 12.342554 1.982279 6.581499 5.735450 4.613317 3.296195 8.119794 9.666569 12.643223 12.108511 13.411543 0.000000 1.0968092 0.1298091 0.1220544 -9.97745 -9.97161 -9.95723 -9.93949 -9.92955 -9.92902 -9.92622 -9.92279 -9.92158 -9.91770 -9.91638 -9.91493 -9.91358 -9.20455 -7.02970 -7.01654 -7.01585 -1.02544 -0.93629 -0.88427 -0.84798 -0.79607 -0.78602 -0.72875 -0.69897 -0.69399 -0.68425 -0.62982 -0.59279 -0.57178 -0.56107 -0.54495 -0.52443 -0.49304 -0.48130 -0.47307 -0.43803 -0.43078 -0.42720 -0.40925 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189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 -100.72327 -18.79569 -18.75490 -14.02552 -10.02734 -9.97745 -9.97161 -9.95723 -9.93949 -9.92955 -9.92902 -9.92622 -9.92279 -9.92158 -9.91770 -9.91638 -9.91493 -9.91358 -9.20455 -7.02970 -7.01654 -7.01585 -1.02544 -0.93629 -0.88427 -0.84798 -0.79607 -0.78602 -0.72875 -0.69897 -0.69399 -0.68425 -0.62982 -0.59279 -0.57178 -0.56107 -0.54495 -0.52443 -0.49304 -0.48130 -0.47307 -0.43803 -0.43078 -0.42720 -0.40925 -0.40698 -0.40333 -0.40212 -0.39612 -0.38852 -0.37956 -0.36095 -0.34736 -0.33659 -0.33387 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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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 0 249.60829999999987 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,7,6,5,13,18,1,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:28ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;s5;s5;s7s8;s7s9;s4s6;s1s6;s6;s13;s14;s15s16;s2s3s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.871225 0.000000 9.267472 2.322941 0.000000 4.469977 6.425782 6.541493 0.000000 5.292736 5.058722 5.142916 1.414414 0.000000 2.831852 8.777743 8.674661 2.425895 3.740745 0.000000 7.574604 2.405226 2.443249 4.252719 2.839672 6.531464 0.000000 5.330782 4.855927 4.306840 2.498032 1.428139 4.404738 2.450755 0.000000 6.528431 4.185749 4.889138 2.429569 1.424142 4.810988 2.448329 2.460193 0.000000 6.555008 3.711229 2.903600 3.767153 2.454641 5.795150 1.420305 1.404153 2.828456 0.000000 7.555583 2.781632 3.713946 3.724237 2.455258 6.108971 1.421390 2.833787 1.404130 2.456626 0.000000 3.162064 7.373233 7.220244 1.311125 2.381050 1.473181 5.099073 2.986024 3.571496 4.356272 4.775382 0.000000 1.832552 9.882521 9.589966 3.725458 4.918385 1.420484 7.591617 5.351835 6.063274 6.722788 7.299232 2.537949 0.000000 4.138335 9.238473 9.380689 2.871471 4.281977 1.426649 7.113839 5.189777 5.107178 6.548811 6.485629 2.514616 2.429867 0.000000 2.772473 11.203116 10.964964 4.903459 6.190798 2.477874 8.929017 6.696516 7.271149 8.082833 8.562954 3.835254 1.407137 2.827226 0.000000 4.639023 10.629752 10.776615 4.276630 5.687146 2.469048 8.517889 6.560850 6.481872 7.932403 7.869209 3.811047 2.807176 1.405352 2.452479 0.000000 4.097377 11.538721 11.502834 5.119382 6.509102 2.854367 9.336240 7.213194 7.446268 8.613175 8.809334 4.327427 2.430334 2.443463 1.412897 1.417270 0.000000 8.877269 1.407197 1.256458 5.735119 4.321731 7.996664 1.482623 3.789152 3.820158 2.491586 2.541416 6.552505 9.017760 8.594766 10.371599 9.998225 10.810923 0.000000 4.668925 5.833459 4.972385 2.751462 2.188930 4.096889 3.444157 1.095759 3.452702 2.171712 3.929049 2.806744 4.845814 5.031604 6.178729 6.321140 6.812491 4.662392 0.000000 6.820841 4.844027 5.858507 2.617537 2.168958 4.811470 3.448476 3.442743 1.094130 3.922235 2.181683 3.803379 6.123872 4.857222 7.209580 6.153472 7.217756 4.718752 4.344478 0.000000 6.915432 4.050805 2.566964 4.672607 3.455253 6.497005 2.168560 2.181269 3.923100 1.095020 3.439806 5.089602 7.289719 7.345203 8.654545 8.697164 9.282103 2.667321 2.519304 5.016922 0.000000 8.518831 2.414396 4.014352 4.604175 3.450458 6.976884 2.174807 3.926893 2.176102 3.442325 1.093225 5.706164 8.200252 7.237154 9.424283 8.586550 9.591981 2.758619 5.022091 2.529298 4.332721 0.000000 2.647698 7.308162 6.902427 2.120193 2.662528 2.202401 4.999636 2.811341 3.925919 4.095714 4.923813 1.106371 2.740016 3.486222 4.144273 4.668676 4.931148 6.371015 2.445059 4.361788 4.673941 5.909624 0.000000 4.985886 8.575650 8.898557 2.496067 3.821818 2.154762 6.570111 4.891841 4.440136 6.167663 5.820208 2.679052 3.409121 1.094783 3.921525 2.190195 3.448754 8.035112 4.927090 4.082673 7.044309 6.494238 3.773378 0.000000 2.872274 12.047283 11.694625 5.862990 7.088452 3.461422 9.752781 7.478619 8.210712 8.839814 9.464151 4.708830 2.171981 3.920703 1.093535 3.449147 2.186059 11.166815 6.878382 8.195446 9.333291 10.347196 4.828342 5.014855 0.000000 5.733691 11.101323 11.394414 4.927568 6.308291 3.458074 9.090928 7.275564 6.952194 8.608633 8.340652 4.684840 3.901931 2.171227 3.443815 1.094755 2.181814 10.559682 7.117219 6.502047 9.417460 8.973706 5.624981 2.531150 4.355251 0.000000 4.943477 12.610396 12.591398 6.192410 7.589199 3.949428 10.420377 8.299216 8.496758 9.700238 9.869986 5.422503 3.421457 3.438342 2.171252 2.186903 1.095077 11.896548 7.879994 8.219873 10.360432 10.630008 6.007954 4.362411 2.511972 2.520756 0.000000 10.708191 0.994462 2.378147 7.384337 6.001774 9.720551 3.255823 5.685188 5.175538 4.442853 3.771863 8.300486 10.797025 10.210096 12.132479 11.604346 12.498543 1.963311 6.606758 5.835363 4.588169 3.378789 8.181565 9.554760 12.956884 12.082389 13.574014 0.000000 1.0290201 0.1303653 0.1183937 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7246 LenP2D= 23513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.91D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1203.37831665321 -1203.38394947521 -0.005632822009 -1203.60057166232 -0.216622187106 -1203.49490981651 0.105661845815 -1203.68241856404 -0.187508747536 -1203.69046874199 -0.008050177950 -1203.69174885331 -0.001280111314 -1203.69189058213 -0.000141728829 -1203.69191664421 -0.000026062080 -1203.69191879280 -0.000002148587 -1203.69200547336 -0.000086680559 -1203.69200536651 0.000000106855 -1203.69200551519 -0.000000148681 -1203.69200570867 -0.000000193481 -1203.69200574482 -0.000000036147 -1203.69200574647 -0.000000001655 -1203.69200574651 -0.000000000035 -1203.69200574653 -0.000000000019 -1203.69200574655 -0.000000000026 -1203.69200575 19 1.199622959851e+03 -5.278967023933e+03 1.649602329298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.54191999e+00 1.47599770e-02 -2.15058177e-01 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012299581 -0.045254358 -0.009271243 -0.004011402 -0.006554780 -0.030825940 -0.032254314 0.011490624 0.063926773 -0.014704230 0.002503349 -0.000899059 0.018410757 0.003097568 0.000413678 -0.009531809 -0.003019891 0.001688307 -0.007666428 0.000913723 0.004348201 0.002899385 0.001526213 0.004953461 0.003121175 0.000049887 -0.005364297 -0.005571960 0.000542821 0.008846760 -0.005079405 -0.003853741 -0.010495687 0.013357465 -0.000052053 0.001152832 0.010336945 0.024137880 0.007602125 -0.004089544 0.010297848 0.001081144 0.007620515 -0.003502994 -0.001507725 0.000135757 0.012086517 0.002026214 0.011090611 0.001013022 -0.000845986 0.022741206 -0.006971753 -0.041001856 0.003139676 0.001104880 0.002528914 0.002659495 0.000183502 -0.002046121 -0.001164101 -0.000473195 -0.000439628 0.000210878 0.000041888 0.001637221 -0.005648674 0.000098153 -0.001905665 -0.002055421 -0.001581332 0.000018692 0.000963759 -0.002169823 -0.000754975 0.001072705 0.003021476 0.000808948 0.003196704 0.000283441 -0.000172698 0.003119834 0.001041131 0.004497612 0.063926773 0.012639967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1203.70957395596 -1203.70960066982 -0.000026713857 -1203.70959950011 0.000001169710 -1203.70960097870 -0.000001478591 -1203.70960100037 -0.000000021672 -1203.70960101697 -0.000000016596 -1203.70960101740 -0.000000000436 -1203.70960101750 -0.000000000092 -1203.70960101753 -0.000000000030 -1203.70960101754 -0.000000000010 -1203.70960102 10 1.198789537935e+03 -5.249170999500e+03 1.635193201079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 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 -100.718868 -18.808957 -18.763179 -14.021060 -10.036511 -9.987043 -9.966857 -9.959817 -9.947010 -9.936494 -9.936124 -9.932756 -9.929770 -9.929354 -9.924260 -9.923085 -9.922809 -9.919058 -9.197860 -7.023509 -7.009939 -7.009620 -1.013245 -0.932303 -0.878497 -0.826548 -0.790879 -0.775049 -0.727076 -0.696625 -0.693562 -0.685721 -0.628559 -0.592077 -0.573214 -0.563274 -0.541376 -0.523471 -0.490323 -0.478806 -0.469717 -0.439161 -0.422731 -0.421684 -0.412644 -0.405229 -0.399703 -0.398966 -0.396625 -0.389269 -0.376284 -0.361824 -0.352783 -0.340083 -0.335531 -0.331571 -0.321024 -0.310788 -0.304472 -0.286201 -0.275299 -0.264458 -0.243774 -0.241825 -0.234537 -0.231981 -0.210068 -0.117695 -0.078695 -0.060919 -0.051829 -0.032042 -0.023358 0.011516 0.040195 0.084156 0.089167 0.101649 0.104046 0.109292 0.120391 0.124820 0.137457 0.142191 0.148345 0.153146 0.157927 0.165740 0.178847 0.186168 0.198645 0.207903 0.210842 0.222767 0.239968 0.244756 0.252593 0.254014 0.269684 0.274317 0.279301 0.302848 0.306406 0.315383 0.317033 0.318636 0.323696 0.335493 0.337173 0.342741 0.348384 0.356752 0.364076 0.367895 0.369779 0.376883 0.377626 0.379206 0.389345 0.393105 0.395718 0.404729 0.407242 0.416536 0.420472 0.429510 0.436610 0.441285 0.464788 0.472326 0.481345 0.487667 0.508751 0.513136 0.523235 0.556617 0.564549 0.578799 0.595714 0.602269 0.612057 0.615091 0.631495 0.636518 0.639715 0.655690 0.672254 0.680402 0.685009 0.692217 0.696044 0.722073 0.745726 0.765451 0.794973 0.814311 0.826749 0.834726 0.855375 0.883263 0.914102 0.918473 0.943187 0.945923 0.965370 0.972865 0.983062 1.004295 1.027539 1.043707 1.057387 1.073863 1.105718 1.117887 1.152178 1.187962 1.204142 1.244531 1.275748 1.304938 1.351295 1.445133 1.453554 1.500118 1.577612 1.721235 5.864709 5.898098 5.918473 8.822560 22.239320 22.303081 22.466590 22.496502 22.546201 22.559352 22.562859 22.578073 22.635500 22.644999 22.666709 22.705620 22.751700 22.762214 31.539609 41.460595 41.544470 217.726866 137.016859 29.116285 29.117245 22.045264 15.956883 15.955682 15.954302 15.955843 15.953747 15.955612 15.955170 15.954031 15.954284 15.955583 15.954352 15.954540 15.954516 15.954304 21.398160 20.479339 20.497529 20.497378 2.504264 2.847149 1.906853 1.897318 1.606260 2.240200 1.653340 1.720255 1.623062 2.005803 1.716185 1.670048 1.512520 1.615885 1.727964 1.488899 1.254101 1.311953 1.543079 1.543960 1.589179 1.499859 1.795629 1.546233 1.546091 1.532994 1.548832 1.201528 1.119095 1.722418 1.284122 1.603145 1.947604 1.552200 1.427637 1.456931 1.648284 2.293739 2.251965 1.490594 1.179622 1.474724 2.068263 2.056257 1.631816 1.599396 1.850791 1.501570 1.396760 2.700298 1.672125 1.954143 1.579059 1.664327 1.381422 1.631370 1.519405 1.421757 1.200893 1.314367 1.347290 2.225023 1.356601 1.447330 1.636135 1.494821 1.777579 1.213635 1.162151 1.448711 1.255518 1.325683 1.455506 1.361323 1.401329 1.278962 1.492363 1.730791 1.631914 1.428305 1.428881 1.486120 1.304170 1.613678 1.626641 1.827888 1.986437 1.743440 1.768785 1.628932 2.074582 1.805113 1.754485 1.761631 1.701794 1.802030 1.625777 1.812334 1.831553 1.808987 1.825046 1.867740 2.236676 1.928289 2.119552 1.900664 1.966431 2.137591 2.129710 1.869009 2.335992 2.197337 2.018602 2.929900 2.515456 2.410083 2.667673 2.746851 3.006591 2.313348 2.220018 2.603190 2.094495 2.577737 3.014268 2.215822 2.723743 2.555458 2.580778 2.707835 2.754330 2.322686 2.601224 2.588678 2.740565 2.875183 2.735450 2.739833 2.881670 2.890960 2.914325 2.930444 2.870046 2.975232 2.999846 3.008599 3.002893 3.096066 2.948610 2.930145 2.957950 2.691188 3.022729 2.577027 2.846690 2.823125 2.836738 2.853841 2.786624 2.938785 2.948000 3.985206 4.831822 5.186419 16.517910 16.580400 16.511619 34.872251 57.410831 57.410514 57.407125 57.409248 57.404602 57.406043 57.404622 57.402116 57.389856 57.393632 57.395855 57.398514 57.381684 57.381612 80.067585 105.853804 105.841396 561.956762 1.198789537935D+03 PT2743.600S 2017-11-28T22:50:32.000+01:00 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 28 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H 0.001974 -0.453234 -0.231457 -0.097187 0.343169 0.491848 0.247623 -0.380780 -0.386211 -0.351765 -0.306649 -0.346934 -0.335398 -0.346210 -0.225328 -0.233823 -0.210589 0.112276 0.253718 0.255783 0.269443 0.279935 0.256549 0.271133 0.259286 0.239772 0.241267 0.381790 0.00000 -9.98704 -9.96686 -9.95982 -9.94701 -9.93649 -9.93612 -9.93276 -9.92977 -9.92935 -9.92426 -9.92309 -9.92281 -9.91906 -9.19786 -7.02351 -7.00994 -7.00962 -1.01324 -0.93230 -0.87850 -0.82655 -0.79088 -0.77505 -0.72708 -0.69662 -0.69356 -0.68572 -0.62856 -0.59208 -0.57321 -0.56327 -0.54138 -0.52347 -0.49032 -0.47881 -0.46972 -0.43916 -0.42273 -0.42168 -0.41264 -0.40523 -0.39970 -0.39897 -0.39663 -0.38927 -0.37628 -0.36182 -0.35278 -0.34008 -0.33553 -0.33157 -0.32102 -0.31079 -0.30447 -0.28620 -0.27530 -0.26446 -0.24377 -0.24183 -0.23454 -0.23198 -0.21007 -0.11770 -0.07869 -0.06092 -0.05183 -0.03204 -0.02336 0.01152 0.04019 0.08416 0.08917 0.10165 0.10405 0.10929 0.12039 0.12482 0.13746 0.14219 0.14834 0.15315 0.15793 0.16574 0.17885 0.18617 0.19865 0.20790 0.21084 0.22277 0.23997 0.24476 0.25259 0.25401 0.26968 0.27432 0.27930 0.30285 0.30641 0.31538 0.31703 0.31864 0.32370 0.33549 0.33717 0.34274 0.34838 0.35675 0.36408 0.36789 0.36978 0.37688 0.37763 0.37921 0.38934 0.39310 0.39572 0.40473 0.40724 0.41654 0.42047 0.42951 0.43661 0.44128 0.46479 0.47233 0.48134 0.48767 0.50875 0.51314 0.52324 0.55662 0.56455 0.57880 0.59571 0.60227 0.61206 0.61509 0.63150 0.63652 0.63971 0.65569 0.67225 0.68040 0.68501 0.69222 0.69604 0.72207 0.74573 0.76545 0.79497 0.81431 0.82675 0.83473 0.85537 0.88326 0.91410 0.91847 0.94319 0.94592 0.96537 0.97286 0.98306 1.00429 1.02754 1.04371 1.05739 1.07386 1.10572 1.11789 1.15218 1.18796 1.20414 1.24453 1.27575 1.30494 1.35130 1.44513 1.45355 1.50012 1.57761 1.72124 5.86471 5.89810 5.91847 8.82256 22.23932 22.30308 22.46659 22.49650 22.54620 22.55935 22.56286 22.57807 22.63550 22.64500 22.66671 22.70562 22.75170 22.76221 31.53961 41.46059 41.54447 217.72687 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 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97476 1.01001 1.08896 0.93115 1.80190 1.78595 1.79959 0.22724 0.22872 0.22795 0.91350 0.70822 0.87877 0.93633 0.65167 0.92023 1.13236 0.85938 0.95248 0.89279 1.02844 1.25285 1.16373 0.25298 0.50175 0.40582 1.13254 0.85916 0.97547 0.85772 1.24449 1.03264 1.09636 0.39201 0.35767 0.30640 1.15967 0.83039 0.87645 0.75943 0.95003 1.08159 0.90877 -0.02328 0.26911 0.26559 1.17443 0.81404 0.77085 0.37151 0.85216 0.80147 0.91375 -0.06122 0.15043 -0.04849 1.17434 0.81390 0.75493 0.42426 0.90790 0.89174 0.81309 -0.15238 -0.25776 0.12187 1.17433 0.81400 0.75439 0.44352 0.88133 0.83025 0.90652 -0.06834 0.15227 -0.14175 1.17436 0.81406 0.75146 0.53986 0.92855 0.78714 0.90478 0.06713 0.22729 0.14046 1.17438 0.81403 0.75277 0.55794 0.91917 0.79307 0.90176 0.04292 0.22300 0.18344 1.17441 0.81398 0.75456 0.57489 0.92394 0.76889 0.91003 0.06977 0.20716 0.15077 1.17441 0.81401 0.75534 0.56095 0.93417 0.76829 0.90217 0.05822 0.19888 0.14047 1.17444 0.81400 0.77016 0.54506 0.90816 0.91394 0.74946 0.02011 0.25288 0.20608 1.17451 0.81382 0.74488 0.72680 0.94416 0.76531 0.81374 0.08539 0.00212 0.21174 1.17441 0.81398 0.75728 0.56601 0.94439 0.89329 0.76433 0.08773 0.14835 0.20803 1.17438 0.81409 0.75484 0.51712 0.90864 0.91141 0.79766 0.02866 0.11037 0.21171 1.17440 0.81414 0.75503 0.52575 0.91468 0.91218 0.78317 -0.02059 0.14740 0.22184 1.17444 0.81415 0.76000 0.52658 0.94638 0.88147 0.76626 0.14163 0.00996 0.19281 1.17464 0.81386 0.80660 0.23526 0.91183 0.74307 0.78525 0.14094 0.16673 0.11206 0.51362 0.23577 0.51225 0.23163 0.50981 0.21844 0.51138 0.21241 0.50999 0.23885 0.50900 0.20597 0.51096 0.22881 0.51434 0.24732 0.51419 0.24584 0.47266 0.14359 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 28 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.052811 -0.442589 -0.254447 -0.077749 0.261070 0.508112 0.253484 -0.335087 -0.362480 -0.348407 -0.306907 -0.354296 -0.282461 -0.357780 -0.228894 -0.227999 -0.213686 0.109752 0.250607 0.256117 0.271753 0.276217 0.251160 0.285027 0.260233 0.238340 0.239973 0.383747 0.00000 1.34205092e+00 5.02114532e-01 -5.22395098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4112 1.2762 -1.3278 3.8766 -93.2003 -111.7572 -111.3718 1.0273 8.6415 -2.4270 12.2428 -6.3141 -5.9287 1.0273 8.6415 -2.4270 30.4102 67.7501 -34.2166 -12.8817 69.4721 -82.3182 -28.9333 23.1911 -17.7716 -12.7134 -7875.0870 -926.3790 -549.9615 102.2657 311.4626 245.5396 221.1096 -195.3157 220.5330 -1746.5747 -1816.4824 -244.9732 80.2915 -84.2841 56.9501 0 -1203.709601 3.703E-9 3.3E-5 9.1022095,-4.6943643,-4.4078452,0.7637629,6.4247312,-1.8044054 C01 [X(C14H10Cl1N1O2)] 1.3420509 0.5021145 -0.5223951 @ -0.000031265 -0.000053750 0.000024188 -0.000023207 -0.000026841 0.000055305 -0.000007069 0.000020938 -0.000047365 -0.000004048 0.000018003 0.000015363 -0.000023442 0.000045434 -0.000052607 -0.000014961 -0.000055251 0.000040956 -0.000034246 -0.000021827 0.000053048 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AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,7,6,5,13,18,1,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:28ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;s5;s5;s7s8;s7s9;s4s6;s1s6;s6;s13;s14;s15s16;s2s3s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000218655 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.60829999999987 0 1 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,7,6,5,13,18,1,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:28ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;s5;s5;s7s8;s7s9;s4s6;s1s6;s6;s13;s14;s15s16;s2s3s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5727.inp" -scrdir="/scratch/" chk=000218655-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000218655 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000185 0.000039 0.041333 0.010569 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.036163e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1211.4786260948 208 484 208 67 67 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 28 28 28 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 0 249.60829999999987 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,7,6,5,13,18,1,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:28ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;s5;s5;s7s8;s7s9;s4s6;s1s6;s6;s13;s14;s15s16;s2s3s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.871225 0.000000 9.267472 2.322941 0.000000 4.469977 6.425783 6.541493 0.000000 5.292736 5.058723 5.142916 1.414414 0.000000 2.831852 8.777743 8.674661 2.425895 3.740745 0.000000 7.574604 2.405226 2.443249 4.252719 2.839673 6.531464 0.000000 5.330782 4.855927 4.306840 2.498033 1.428140 4.404739 2.450755 0.000000 6.528431 4.185748 4.889138 2.429569 1.424141 4.810989 2.448329 2.460193 0.000000 6.555007 3.711230 2.903601 3.767153 2.454642 5.795150 1.420306 1.404152 2.828455 0.000000 7.555582 2.781633 3.713946 3.724236 2.455258 6.108971 1.421390 2.833787 1.404130 2.456627 0.000000 3.162064 7.373233 7.220245 1.311126 2.381050 1.473181 5.099073 2.986025 3.571496 4.356272 4.775382 0.000000 1.832551 9.882522 9.589967 3.725459 4.918386 1.420484 7.591617 5.351836 6.063275 6.722789 7.299233 2.537949 0.000000 4.138335 9.238473 9.380688 2.871471 4.281976 1.426649 7.113839 5.189777 5.107178 6.548810 6.485629 2.514615 2.429868 0.000000 2.772474 11.203116 10.964964 4.903460 6.190798 2.477874 8.929017 6.696517 7.271150 8.082833 8.562955 3.835254 1.407137 2.827226 0.000000 4.639023 10.629753 10.776615 4.276631 5.687146 2.469049 8.517889 6.560851 6.481873 7.932403 7.869210 3.811047 2.807176 1.405353 2.452479 0.000000 4.097377 11.538722 11.502835 5.119383 6.509103 2.854367 9.336241 7.213195 7.446269 8.613176 8.809335 4.327427 2.430334 2.443464 1.412897 1.417270 0.000000 8.877269 1.407197 1.256458 5.735119 4.321732 7.996664 1.482623 3.789152 3.820158 2.491587 2.541416 6.552506 9.017760 8.594766 10.371600 9.998226 10.810924 0.000000 4.668925 5.833459 4.972385 2.751462 2.188930 4.096889 3.444157 1.095758 3.452702 2.171711 3.929048 2.806745 4.845815 5.031603 6.178730 6.321140 6.812492 4.662392 0.000000 6.820840 4.844028 5.858507 2.617537 2.168958 4.811471 3.448476 3.442743 1.094131 3.922236 2.181683 3.803379 6.123872 4.857221 7.209580 6.153472 7.217756 4.718753 4.344478 0.000000 6.915432 4.050805 2.566963 4.672607 3.455253 6.497005 2.168560 2.181268 3.923100 1.095020 3.439806 5.089602 7.289719 7.345202 8.654545 8.697164 9.282104 2.667321 2.519303 5.016922 0.000000 8.518831 2.414396 4.014352 4.604174 3.450457 6.976884 2.174807 3.926892 2.176101 3.442325 1.093224 5.706164 8.200252 7.237154 9.424284 8.586550 9.591981 2.758619 5.022090 2.529298 4.332720 0.000000 2.647698 7.308162 6.902426 2.120193 2.662527 2.202401 4.999636 2.811341 3.925918 4.095713 4.923812 1.106371 2.740016 3.486221 4.144274 4.668677 4.931148 6.371015 2.445059 4.361788 4.673941 5.909624 0.000000 4.985886 8.575651 8.898557 2.496067 3.821818 2.154763 6.570111 4.891841 4.440137 6.167663 5.820208 2.679052 3.409121 1.094783 3.921525 2.190195 3.448755 8.035113 4.927090 4.082673 7.044309 6.494238 3.773377 0.000000 2.872274 12.047283 11.694625 5.862990 7.088451 3.461421 9.752781 7.478619 8.210712 8.839814 9.464151 4.708830 2.171980 3.920703 1.093535 3.449147 2.186059 11.166815 6.878383 8.195445 9.333291 10.347195 4.828342 5.014855 0.000000 5.733692 11.101324 11.394414 4.927569 6.308291 3.458074 9.090928 7.275564 6.952194 8.608634 8.340652 4.684840 3.901932 2.171228 3.443815 1.094756 2.181814 10.559683 7.117220 6.502047 9.417460 8.973706 5.624982 2.531150 4.355251 0.000000 4.943477 12.610396 12.591399 6.192411 7.589199 3.949428 10.420377 8.299217 8.496759 9.700238 9.869986 5.422503 3.421457 3.438342 2.171252 2.186903 1.095077 11.896549 7.879995 8.219873 10.360432 10.630009 6.007955 4.362411 2.511972 2.520757 0.000000 10.708191 0.994463 2.378147 7.384337 6.001775 9.720551 3.255824 5.685188 5.175538 4.442854 3.771864 8.300487 10.797026 10.210097 12.132480 11.604347 12.498544 1.963311 6.606758 5.835364 4.588169 3.378789 8.181565 9.554760 12.956884 12.082389 13.574015 0.000000 C14H10ClNO2 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 0 249.60829999999987 AuxInfo=1/0/N:16,17,14,15,10,11,8,9,12,7,6,5,13,18,1,4,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1/rA:28ClOO1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;;;s5;s5;s7s8;s7s9;s4s6;s1s6;s6;s13;s14;s15s16;s2s3s7;s8;s9;s10;s11;s12;s14;s15;s16;s17;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0290201 0.1303653 0.1183937 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44958 LenC2= 7246 LenP2D= 23513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.91D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1203.41384904905 -1203.37540423910 0.038444809952 -1203.59016039526 -0.214756156161 -1203.49826201624 0.091898379026 -1203.69309755530 -0.194835539068 -1203.70636118827 -0.013263632967 -1203.70915669805 -0.002795509778 -1203.70941822621 -0.000261528166 -1203.70947043412 -0.000052207903 -1203.70947438947 -0.000003955349 -1203.70958471876 -0.000110329298 -1203.70958399484 0.000000723920 -1203.70958501191 -0.000001017069 -1203.70958499625 0.000000015664 -1203.70958505130 -0.000000055054 -1203.70958505424 -0.000000002941 -1203.70958505445 -0.000000000208 -1203.70958505444 0.000000000017 -1203.70958505446 -0.000000000025 -1203.70958505 19 1.198789552175e+03 -5.249171043705e+03 1.635193280381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810842. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 1.23D+03 2.51D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 1.68D+02 2.66D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 1.08D+00 1.43D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 8.29D-04 3.29D-03. 73 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 1.71D-07 4.30D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 1.59D-11 2.98D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 2.31D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 428 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.785 15.063 170.623 -6.253 9.120 81.569 679.094 27.423 377.790 -9.716 34.604 140.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1460.100S 2017-11-28T22:58:28.000+01:00 -100.71887 -18.80896 -18.76318 -14.02106 -10.03651 -9.98704 -9.96686 -9.95982 -9.94701 -9.93649 -9.93612 -9.93275 -9.92977 -9.92935 -9.92426 -9.92308 -9.92281 -9.91905 -9.19786 -7.02352 -7.00994 -7.00962 -1.01325 -0.93231 -0.87849 -0.82655 -0.79087 -0.77505 -0.72707 -0.69662 -0.69356 -0.68572 -0.62856 -0.59208 -0.57321 -0.56327 -0.54137 -0.52347 -0.49032 -0.47881 -0.46972 -0.43916 -0.42273 -0.42168 -0.41264 -0.40523 -0.39970 -0.39896 -0.39662 -0.38927 -0.37628 -0.36182 -0.35278 -0.34008 -0.33553 -0.33157 -0.32102 -0.31079 -0.30447 -0.28620 -0.27530 -0.26446 -0.24377 -0.24182 -0.23454 -0.23198 -0.21007 -0.11769 -0.07869 -0.06091 -0.05182 -0.03204 -0.02335 0.01152 0.04019 0.08416 0.08917 0.10165 0.10405 0.10929 0.12039 0.12482 0.13746 0.14219 0.14835 0.15315 0.15793 0.16575 0.17884 0.18617 0.19866 0.20791 0.21083 0.22278 0.23995 0.24477 0.25265 0.25406 0.26969 0.27433 0.27931 0.30287 0.30640 0.31537 0.31703 0.31866 0.32373 0.33549 0.33718 0.34273 0.34839 0.35676 0.36408 0.36788 0.36978 0.37692 0.37765 0.37921 0.38935 0.39313 0.39572 0.40472 0.40724 0.41654 0.42046 0.42950 0.43660 0.44131 0.46480 0.47232 0.48134 0.48764 0.50875 0.51315 0.52323 0.55659 0.56455 0.57878 0.59571 0.60225 0.61207 0.61509 0.63149 0.63653 0.63971 0.65568 0.67224 0.68039 0.68501 0.69223 0.69603 0.72201 0.74571 0.76546 0.79494 0.81431 0.82677 0.83471 0.85538 0.88328 0.91409 0.91846 0.94319 0.94594 0.96536 0.97287 0.98313 1.00431 1.02751 1.04372 1.05739 1.07388 1.10573 1.11790 1.15213 1.18795 1.20414 1.24455 1.27574 1.30496 1.35133 1.44511 1.45357 1.50012 1.57760 1.72123 5.86469 5.89807 5.91844 8.82254 22.23932 22.30308 22.46659 22.49651 22.54620 22.55936 22.56286 22.57807 22.63551 22.64500 22.66671 22.70563 22.75170 22.76222 31.53961 41.46059 41.54447 217.72686 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 28 Cl O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.052791 -0.442598 -0.254429 -0.077746 0.261085 0.508127 0.253531 -0.335030 -0.362502 -0.348426 -0.306912 -0.354246 -0.282596 -0.357788 -0.228805 -0.227950 -0.213726 0.109704 0.250584 0.256108 0.271755 0.276227 0.251134 0.285014 0.260217 0.238321 0.239984 0.383754 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 Cl O O N C C C C C C C C C C C C C C -0.052791 -0.058844 -0.254429 -0.077746 0.261085 0.508127 0.253531 -0.084446 -0.106394 -0.076671 -0.030685 -0.103112 -0.282596 -0.072774 0.031412 0.010371 0.026258 0.109704 0.00000 -1.28869370e+00 -7.97537515e-01 -1.70474209e-01 3.80785034e+02 1.50632511e+01 1.70623133e+02 -6.25327979e+00 9.12007265e+00 8.15688809e+01 -8.9316 -0.0018 -0.0017 -0.0015 1.6754 3.8219 26.0745 34.4311 46.2893 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 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|A|A|A 25.7863 34.4269 46.2853 77.2447 97.6911 127.9263 161.7619 171.0507 183.6158 218.9699 266.5477 316.7559 342.4475 383.0778 406.5627 412.3662 449.2467 468.8339 492.5052 522.1997 537.0004 561.0530 591.3044 616.1242 630.2285 671.3827 687.2723 724.1963 729.2586 761.9320 770.3056 825.1345 838.4568 850.6115 874.0091 881.2999 965.7288 984.2588 986.3339 992.3357 997.3425 1005.0958 1014.6945 1019.9315 1036.0681 1114.5202 1115.4608 1147.5144 1170.4523 1175.8164 1196.2555 1235.8895 1278.3900 1299.5078 1321.4591 1346.8822 1368.0757 1394.1599 1422.9391 1426.5820 1458.2311 1492.7992 1557.3360 1563.4628 1585.1207 1605.7505 1622.9109 1639.1223 3009.6231 3138.5577 3140.5600 3153.6785 3158.3606 3162.3818 3166.9603 3178.6203 3182.2753 3533.6151 6.2309 7.2319 6.9648 6.1402 5.9091 6.3101 4.7784 7.1093 6.3188 7.0537 3.2356 6.2127 6.7786 8.8871 7.3135 2.9648 3.3447 5.6477 4.3498 3.6683 3.4518 5.8960 1.2579 5.4396 7.0999 6.3431 3.5369 3.9754 5.4933 2.9488 1.4573 5.7776 2.0010 1.5869 2.1185 1.3982 1.3666 1.3541 1.6321 1.3894 3.4029 1.4064 6.4637 2.8939 2.0231 1.3480 1.7515 1.6618 1.1213 1.6290 1.5941 1.7919 1.7783 1.3157 2.7763 2.3117 5.1495 2.8631 4.2556 2.3265 2.5654 2.7732 7.4887 6.4394 6.2836 7.2723 6.5481 8.5792 1.0878 1.0882 1.0861 1.0905 1.0892 1.0962 1.0959 1.0995 1.0968 1.0642 0.0024 0.0051 0.0088 0.0216 0.0332 0.0608 0.0737 0.1226 0.1255 0.1993 0.1354 0.3673 0.4684 0.7684 0.7122 0.2970 0.3977 0.7314 0.6216 0.5894 0.5865 1.0935 0.2591 1.2166 1.6615 1.6846 0.9843 1.2284 1.7213 1.0086 0.5095 2.3176 0.8288 0.6765 0.9535 0.6398 0.7509 0.7729 0.9355 0.8061 1.9943 0.8371 3.9210 1.7737 1.2795 0.9865 1.2840 1.2893 0.9051 1.3269 1.3440 1.6126 1.7123 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