Gaussian 09 GINC-KIMIK2021 CBGUSER 000257457 EM64L-G09RevD.01 23-Feb-2018 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 294.4968999999998 0 1 AuxInfo=1/0/N:16,12,18,6,11,17,8,7,14,15,13,10,9,2,3,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s5s8;s7;s8;s1s9;s2s11;s3s10;s12;s13s14;s15s16;s6;s6;s11;s12;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31379.inp" -scrdir="/scratch/" chk=000257457.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 000257457 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 16 16 17 18 13 14 15 9 26 10 27 7 8 19 20 9 11 10 12 13 15 14 21 16 22 17 17 18 18 23 24 25 1.7163 1.7219 1.7181 1.3688 0.9946 1.3704 0.9944 1.5023 1.5021 1.1146 1.1158 1.417 1.3964 1.415 1.3974 1.4046 1.4034 1.4003 1.0967 1.4016 1.0926 1.3968 1.3946 1.397 1.3953 1.089 1.0917 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 7 8 8 19 6 6 9 6 6 10 4 4 7 5 5 8 7 7 14 8 8 16 1 1 9 2 2 11 3 3 10 12 12 18 13 13 14 15 15 16 4 5 6 6 6 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 26 27 8 19 20 19 20 20 9 11 11 10 12 12 7 13 13 8 15 15 14 21 21 16 22 22 9 17 17 11 17 17 10 18 18 18 23 23 14 24 24 16 25 25 112.8985 112.8721 110.8038 110.3818 109.7797 110.3537 110.0037 105.3829 120.5752 120.9317 118.4926 120.3248 121.443 118.2313 115.9137 123.5396 120.5467 116.0529 123.5059 120.4409 119.9206 119.4386 120.6389 121.0933 119.1615 119.7446 119.4591 119.7068 120.834 118.8897 118.8807 122.2296 119.4547 119.9661 120.579 120.483 119.687 119.83 117.9747 120.7029 121.3223 119.1677 119.9733 120.8589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 27 27 8 8 19 19 20 20 7 7 19 19 20 20 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 4 4 7 7 5 5 8 8 7 7 21 21 8 8 22 22 1 1 9 9 2 2 11 11 3 3 10 10 12 12 23 23 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 13 8 15 9 11 9 11 9 11 10 12 10 12 10 12 4 13 4 13 14 21 14 21 5 15 5 15 16 22 16 22 1 17 1 17 3 18 3 18 2 17 2 17 18 23 18 23 14 24 14 24 13 24 13 24 16 25 16 25 15 25 15 25 177.7422 -2.2549 177.1446 -3.0264 104.9206 -74.8196 -17.6328 162.627 -133.3762 46.8836 91.4496 -88.1897 -145.9807 34.3801 -30.1221 150.2387 -0.2573 179.7399 179.4891 -0.5137 -179.8234 0.6746 0.4311 -179.0709 -0.663 179.5024 178.9877 -0.847 -179.7025 0.573 0.651 -179.0736 0.1736 -179.7143 -179.8234 0.2887 0.5557 -179.2854 -179.6224 0.5365 179.8705 -0.127 -0.6336 179.3689 -0.1376 179.9453 179.5854 -0.3317 -179.8639 0.0527 0.0237 179.9403 179.8964 -0.0196 -0.1062 179.9778 -179.8479 0.0345 -0.0076 179.8748 -0.1934 179.9253 179.7237 -0.1576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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= 47373 LenC2= 8220 LenP2D= 26150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.80D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00679 0.01496 0.01505 0.01940 0.01983 0.02014 0.02063 0.02069 0.02081 0.02084 0.02090 0.02091 0.02096 0.02104 0.02115 0.02124 0.02126 0.02136 0.02139 0.02147 0.02217 0.05784 0.06579 0.09913 0.13251 0.15057 0.15993 0.15997 0.16000 0.16005 0.16041 0.16402 0.17185 0.22015 0.22170 0.23503 0.23656 0.24536 0.24603 0.24976 0.24994 0.25004 0.25037 0.25102 0.26809 0.28209 0.28955 0.32075 0.32124 0.32192 0.32662 0.33395 0.33894 0.34132 0.34518 0.34662 0.34768 0.34957 0.40976 0.41444 0.41774 0.42061 0.44619 0.45033 0.45403 0.45733 0.45976 0.46176 0.46242 0.48669 0.48698 0.49410 0.51113 0.54022 RFO step: Lambda=-2.87072371D-07. 1 2 3 0.00269583 0.00000252 0.00000000 0.00000134 0.00000011 0.00000011 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 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 D63 D64 3.46817 3.44431 3.47669 2.64299 1.87906 2.64472 1.87946 2.88511 2.88607 2.08394 2.08445 2.68729 2.67372 2.68632 2.67309 2.67404 2.67402 2.65908 2.06584 2.67095 2.06886 2.65330 2.66075 2.65168 2.67185 2.06792 2.06368 2.06644 1.91883 1.91761 1.95939 1.90428 1.89892 1.89991 1.90777 1.89249 2.09543 2.11302 2.07466 2.09177 2.12368 2.06770 2.06196 2.14284 2.07838 2.06205 2.14111 2.08001 2.09783 2.07551 2.10977 2.12155 2.06168 2.09992 2.05290 2.08723 2.14306 2.08325 2.06874 2.13119 2.04893 2.09617 2.13808 2.09599 2.10092 2.08627 2.04123 2.11672 2.12523 2.06301 2.10075 2.11943 3.11077 -0.02707 3.11419 -0.02151 1.58524 -1.54277 -0.52240 2.63277 -2.58407 0.57110 1.55089 -1.58107 -2.62213 0.52908 -0.55789 2.59333 0.00966 -3.13554 3.13797 -0.00723 3.13089 0.00259 0.00271 -3.12559 0.00658 -3.14070 3.13886 -0.00842 3.13555 0.00397 0.00345 -3.12813 0.00553 -3.13801 -3.13227 0.00737 0.00425 -3.13894 -3.13139 0.00861 3.14088 0.00211 -0.01427 3.13015 0.00176 3.14134 3.13313 -0.01048 3.13699 -0.00487 -0.00261 3.13872 -3.14099 0.00087 -0.00220 3.13967 3.13660 -0.00496 -0.00336 3.13826 -0.00186 3.13970 -3.14145 0.00011 0.00005 0.00012 0.00004 0.00021 0.00002 0.00025 0.00003 0.00004 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00006 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00003 0.00008 -0.00004 -0.00003 -0.00003 -0.00002 0.00004 -0.00005 0.00004 0.00001 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00017 0.00002 -0.00016 0.00019 -0.00004 0.00019 -0.00004 0.00009 0.00005 -0.00005 0.00001 -0.00008 -0.00005 -0.00007 -0.00004 0.00011 0.00015 0.00008 0.00000 0.00006 0.00003 0.00004 -0.00002 0.00007 -0.00006 0.00000 0.00004 0.00004 -0.00023 -0.00031 0.00029 -0.00030 0.00004 -0.00025 0.00002 0.00020 -0.00020 0.00017 0.00003 0.00005 -0.00003 -0.00002 -0.00006 -0.00001 0.00007 -0.00012 0.00001 0.00011 0.00004 -0.00003 -0.00001 0.00002 0.00002 -0.00003 0.00015 0.00005 -0.00020 0.00001 0.00014 -0.00015 0.00018 0.00002 -0.00020 -0.00004 0.00003 0.00001 0.00021 -0.00020 -0.00001 0.00013 -0.00014 0.00001 0.00077 0.00049 0.00003 0.00011 0.00025 0.00023 0.00058 0.00056 0.00050 0.00048 -0.00072 -0.00086 -0.00108 -0.00122 -0.00097 -0.00112 -0.00039 -0.00013 -0.00037 -0.00011 0.00017 0.00005 0.00016 0.00003 -0.00004 -0.00013 0.00010 0.00001 0.00016 0.00016 0.00002 0.00002 0.00013 0.00024 -0.00014 -0.00003 -0.00009 -0.00015 0.00000 -0.00006 0.00003 -0.00007 0.00016 0.00006 0.00000 0.00002 0.00000 0.00002 0.00023 0.00004 0.00012 -0.00007 -0.00016 0.00002 -0.00007 0.00012 0.00002 -0.00011 0.00008 -0.00005 -0.00005 0.00008 -0.00007 0.00006 0.00025 0.00034 0.00022 0.00029 0.00006 0.00036 0.00010 0.00005 -0.00004 0.00000 -0.00004 0.00002 -0.00003 -0.00009 0.00003 -0.00009 -0.00019 -0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00014 0.00007 0.00015 -0.00007 -0.00017 -0.00007 -0.00009 0.00025 -0.00011 0.00010 0.00002 0.00004 -0.00005 0.00001 0.00016 -0.00019 0.00003 0.00014 -0.00017 0.00004 -0.00012 -0.00001 0.00013 -0.00004 0.00003 0.00001 -0.00004 0.00004 0.00000 -0.00007 -0.00008 0.00015 -0.00013 0.00011 0.00002 -0.00002 0.00002 0.00000 -0.00008 -0.00003 0.00011 -0.00001 -0.00005 0.00006 0.00024 0.00097 0.00021 0.00040 -0.00097 -0.00133 -0.00094 -0.00130 -0.00110 -0.00146 -0.00192 -0.00217 -0.00196 -0.00220 -0.00175 -0.00200 0.00026 -0.00045 0.00061 -0.00010 0.00023 0.00041 -0.00012 0.00006 0.00006 -0.00012 0.00030 0.00011 0.00011 0.00026 -0.00013 0.00002 -0.00051 -0.00041 0.00023 0.00033 -0.00019 -0.00018 0.00000 0.00001 0.00001 0.00013 -0.00018 -0.00006 0.00002 -0.00002 -0.00013 -0.00017 -0.00022 0.00012 -0.00032 0.00002 0.00021 -0.00013 0.00009 -0.00025 -0.00011 0.00005 -0.00012 0.00005 0.00010 -0.00007 0.00014 -0.00003 0.00008 0.00036 0.00006 0.00048 0.00003 0.00055 0.00006 0.00015 0.00001 -0.00005 -0.00003 -0.00006 -0.00008 -0.00016 -0.00001 0.00002 -0.00004 0.00005 0.00000 0.00007 0.00002 0.00000 -0.00007 0.00007 -0.00003 0.00000 0.00006 0.00005 -0.00037 -0.00024 0.00044 -0.00037 -0.00012 -0.00032 -0.00007 0.00045 -0.00031 0.00027 0.00004 0.00009 -0.00008 0.00000 0.00010 -0.00021 0.00011 0.00002 -0.00017 0.00015 -0.00008 -0.00004 0.00012 -0.00002 0.00004 -0.00002 0.00011 0.00008 -0.00020 -0.00006 0.00006 0.00000 0.00005 0.00012 -0.00017 -0.00006 0.00005 0.00001 0.00012 -0.00023 0.00011 0.00011 -0.00019 0.00007 0.00100 0.00146 0.00024 0.00052 -0.00072 -0.00110 -0.00035 -0.00073 -0.00060 -0.00099 -0.00264 -0.00303 -0.00304 -0.00342 -0.00273 -0.00311 -0.00013 -0.00058 0.00024 -0.00020 0.00041 0.00046 0.00003 0.00009 0.00002 -0.00025 0.00039 0.00012 0.00027 0.00042 -0.00011 0.00004 -0.00037 -0.00017 0.00009 0.00030 -0.00028 -0.00033 0.00000 -0.00005 0.00004 0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00013 -0.00015 0.00001 0.00016 -0.00021 -0.00005 0.00005 -0.00011 0.00003 -0.00013 -0.00009 -0.00005 -0.00004 0.00000 0.00005 0.00001 0.00007 0.00003 3.46825 3.44467 3.47675 2.64347 1.87909 2.64527 1.87952 2.88526 2.88608 2.08389 2.08441 2.68723 2.67363 2.68616 2.67308 2.67406 2.67398 2.65913 2.06584 2.67102 2.06888 2.65330 2.66068 2.65174 2.67182 2.06791 2.06373 2.06649 1.91845 1.91737 1.95983 1.90390 1.89879 1.89959 1.90770 1.89293 2.09512 2.11329 2.07470 2.09186 2.12360 2.06770 2.06205 2.14264 2.07848 2.06207 2.14095 2.08015 2.09774 2.07547 2.10989 2.12153 2.06172 2.09989 2.05301 2.08731 2.14287 2.08319 2.06880 2.13119 2.04898 2.09629 2.13791 2.09593 2.10097 2.08629 2.04136 2.11649 2.12534 2.06312 2.10056 2.11950 3.11177 -0.02560 3.11443 -0.02099 1.58452 -1.54387 -0.52275 2.63203 -2.58467 0.57012 1.54825 -1.58410 -2.62517 0.52566 -0.56061 2.59022 0.00953 -3.13612 3.13821 -0.00744 3.13129 0.00305 0.00274 -3.12550 0.00660 -3.14095 3.13925 -0.00830 3.13582 0.00438 0.00334 -3.12809 0.00516 -3.13818 -3.13218 0.00767 0.00397 -3.13927 -3.13139 0.00856 3.14092 0.00217 -0.01429 3.13015 0.00179 3.14134 3.13300 -0.01063 3.13700 -0.00471 -0.00281 3.13867 -3.14094 0.00076 -0.00217 3.13954 3.13651 -0.00501 -0.00340 3.13827 -0.00181 3.13971 -3.14138 0.00014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000247 0.000035 0.009958 0.002696 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.536221e-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 1 2 3 4 4 5 5 6 6 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 16 16 17 18 13 14 15 9 26 10 27 7 8 19 20 9 11 10 12 13 15 14 21 16 22 17 17 18 18 23 24 25 1.8353 1.8227 1.8398 1.3986 0.9944 1.3995 0.9946 1.5267 1.5272 1.1028 1.103 1.4221 1.4149 1.4215 1.4145 1.415 1.415 1.4071 1.0932 1.4134 1.0948 1.4041 1.408 1.4032 1.4139 1.0943 1.0921 1.0935 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 10 7 7 7 8 8 19 6 6 9 6 6 10 4 4 7 5 5 8 7 7 14 8 8 16 1 1 9 2 2 11 3 3 10 12 12 18 13 13 14 15 15 16 4 5 6 6 6 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 26 27 8 19 20 19 20 20 9 11 11 10 12 12 7 13 13 8 15 15 14 21 21 16 22 22 9 17 17 11 17 17 10 18 18 18 23 23 14 24 24 16 25 25 109.9406 109.8711 112.2645 109.107 108.7999 108.8567 109.3072 108.4316 120.0591 121.0673 118.8692 119.8496 121.6778 118.4703 118.1414 122.7759 119.0823 118.1467 122.6768 119.1756 120.1965 118.9181 120.881 121.5557 118.1254 120.3164 117.6223 119.5892 122.7884 119.3617 118.5299 122.1082 117.3949 120.1018 122.5032 120.0915 120.3737 119.5347 116.954 121.2792 121.7668 118.2017 120.3641 121.4342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 27 27 8 8 19 19 20 20 7 7 19 19 20 20 6 6 11 11 6 6 9 9 6 6 12 12 6 6 10 10 4 4 7 7 5 5 8 8 7 7 21 21 8 8 22 22 1 1 9 9 2 2 11 11 3 3 10 10 12 12 23 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 10 10 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 7 13 8 15 9 11 9 11 9 11 10 12 10 12 10 12 4 13 4 13 14 21 14 21 5 15 5 15 16 22 16 22 1 17 1 17 3 18 3 18 2 17 2 17 18 23 18 23 14 24 14 24 13 24 13 24 16 25 16 25 15 25 15 178.2339 -1.5508 178.4298 -1.2322 90.8276 -88.3944 -29.9315 150.8465 -148.0561 32.7218 88.8597 -90.5889 -150.2371 30.3143 -31.9647 148.5868 0.5537 -179.6534 179.7927 -0.4144 179.3866 0.1481 0.1555 -179.083 0.3771 -179.9487 179.8433 -0.4825 179.6539 0.2273 0.1979 -179.2286 0.3171 -179.7949 -179.4657 0.4223 0.2433 -179.8479 -179.4154 0.4934 179.9593 0.1209 -0.8174 179.3442 0.1011 179.9854 179.5152 -0.6005 179.7365 -0.279 -0.1494 179.8352 -179.9655 0.05 -0.1258 179.8897 179.7139 -0.2843 -0.1925 179.8093 -0.1068 179.8913 -179.9921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.4968999999998 AuxInfo=1/0/N:16,12,18,6,11,17,8,7,14,15,13,10,9,2,3,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s5s8;s7;s8;s1s9;s2s11;s3s10;s12;s13s14;s15s16;s6;s6;s11;s12;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379075 0.000000 9.471636 7.048839 0.000000 3.025655 5.859856 7.572905 0.000000 7.373166 5.085709 3.025472 5.430240 0.000000 5.231100 5.211901 5.226398 2.780003 2.776069 0.000000 4.022867 3.995578 5.880741 2.361452 3.412759 1.502294 0.000000 6.031703 5.679555 4.020975 3.639034 2.362943 1.502065 2.473054 0.000000 2.699948 4.492927 7.083430 1.368766 4.800292 2.535791 1.416954 3.455501 0.000000 7.098191 5.633992 2.700481 4.958542 1.370405 2.530732 3.333702 1.414983 4.542771 0.000000 4.513260 2.693655 5.674266 3.637706 3.201860 2.522586 1.396403 3.179239 2.417748 3.503689 0.000000 6.104671 6.601433 4.505183 3.665809 3.637805 2.529581 3.306159 1.397397 3.834680 2.413616 4.190769 0.000000 1.716302 3.977177 7.944003 2.443532 5.730339 3.827048 2.450235 4.655061 1.404585 5.582245 2.797045 5.007430 0.000000 3.978705 1.721921 6.722619 4.138328 4.480443 3.805494 2.421066 4.443881 2.771030 4.772508 1.400322 5.271524 2.392378 0.000000 8.061978 6.532291 1.718052 5.988755 2.443557 3.821304 4.564936 2.446222 5.650003 1.403423 4.680172 2.787180 6.624846 5.818498 0.000000 7.201953 7.378267 3.992699 4.972841 4.159959 3.820558 4.543400 2.437242 5.097470 2.790981 5.211326 1.401596 6.146755 6.230731 2.407984 0.000000 2.696823 2.688778 7.800049 3.708458 5.616478 4.343032 2.840762 5.077371 2.436216 5.695511 2.447191 5.642439 1.396814 1.394583 6.714002 6.666159 0.000000 8.114470 7.355247 2.702012 6.002551 3.706876 4.333104 5.068131 2.831078 5.889634 2.432265 5.424436 2.428062 6.877197 6.477823 1.396978 1.395305 7.153359 0.000000 5.164249 6.098827 6.058791 2.326207 3.766777 1.114636 2.160019 2.159461 2.639902 3.388436 3.423213 2.704543 4.034050 4.568606 4.556324 4.075114 4.840886 4.838003 0.000000 5.990412 5.287165 5.196920 3.673622 2.407140 1.115828 2.153253 2.155912 3.333711 2.669527 2.750618 3.393721 4.514537 4.095281 4.047126 4.556659 4.838113 4.824583 1.774074 0.000000 5.609927 2.847593 4.931723 4.517143 2.385309 2.728133 2.158280 3.142747 3.414825 3.026052 1.096730 4.348899 3.893693 2.174641 4.189001 5.221617 3.437230 5.164734 3.779543 2.623872 0.000000 5.534468 6.941431 5.597771 2.985157 4.512751 2.733057 3.364223 2.152795 3.495081 3.405691 4.486426 1.092628 4.684559 5.446476 3.879755 2.162844 5.557781 3.414337 2.517694 3.731170 4.870672 0.000000 7.518996 8.212258 4.856731 5.377692 5.248625 4.687695 5.340457 3.417666 5.675138 3.879931 6.093225 2.159213 6.669520 7.016055 3.396801 1.088982 7.296481 2.155089 4.772832 5.502043 6.205782 2.483025 0.000000 2.858567 2.852360 8.671367 4.605850 6.592214 5.434718 3.932442 6.134255 3.427951 6.701695 3.438093 6.646620 2.167961 2.172453 7.659714 7.608411 1.091691 8.078126 5.911853 5.907944 4.339801 6.536597 8.188663 0.000000 9.028629 8.172379 2.852277 7.008124 4.597536 5.423695 6.124429 3.921688 6.910037 3.418877 6.414235 3.420990 7.840418 7.402893 2.159476 2.167352 8.077674 1.090619 5.908397 5.892226 6.116453 4.319882 2.496419 8.955494 0.000000 2.501372 6.351713 8.488438 0.994573 6.404759 3.773708 3.230765 4.586803 1.980427 5.911986 4.392017 4.465467 2.544896 4.647875 6.887826 5.696311 3.931837 6.803763 3.267721 4.643484 5.351390 3.662900 5.965653 4.660177 7.767460 0.000000 8.257772 5.452911 2.500771 6.411619 0.994442 3.769184 4.349739 3.230912 5.739711 1.981487 3.959232 4.389486 6.592621 5.125054 2.544936 4.667946 6.349703 3.931538 4.742898 3.340724 3.010400 5.344664 5.744459 7.266246 4.651429 7.380803 0.000000 0.4746622 0.1782823 0.1418564 -9.98221 -9.97997 -9.97022 -9.96393 -9.95978 -9.92713 -9.92542 -9.92183 -9.91803 -9.91187 -9.90821 -9.90725 -9.90591 -9.21330 -9.20888 -9.18653 -7.03832 -7.03384 -7.02524 -7.02472 -7.02087 -7.02034 -7.01185 -6.99833 -6.99788 -0.99981 -0.99892 -0.84955 -0.84128 -0.82467 -0.78808 -0.76979 -0.72335 -0.68968 -0.67397 -0.66705 -0.63487 -0.58195 -0.57345 -0.56108 -0.53261 -0.51505 -0.50867 -0.47051 -0.45461 -0.44648 -0.43330 -0.41605 -0.41072 -0.40736 -0.39941 -0.38575 -0.37967 -0.36656 -0.36585 -0.34706 -0.34408 -0.34188 -0.32695 -0.32536 -0.32179 -0.31321 -0.30994 -0.30131 -0.29588 -0.29474 -0.27126 -0.26800 -0.23259 -0.22185 -0.20506 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5.91515 8.81920 8.86523 8.90528 22.22724 22.35630 22.51970 22.54327 22.56822 22.58510 22.64602 22.65488 22.68230 22.69079 22.69356 22.78234 22.80808 41.51729 41.52368 217.72893 217.78573 217.83391 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73203 -100.72760 -100.70524 -18.80833 -18.80826 -9.98221 -9.97997 -9.97022 -9.96393 -9.95978 -9.92713 -9.92542 -9.92183 -9.91803 -9.91187 -9.90821 -9.90725 -9.90591 -9.21330 -9.20888 -9.18653 -7.03832 -7.03384 -7.02524 -7.02472 -7.02087 -7.02034 -7.01185 -6.99833 -6.99788 -0.99981 -0.99892 -0.84955 -0.84128 -0.82467 -0.78808 -0.76979 -0.72335 -0.68968 -0.67397 -0.66705 -0.63487 -0.58195 -0.57345 -0.56108 -0.53261 -0.51505 -0.50867 -0.47051 -0.45461 -0.44648 -0.43330 -0.41605 -0.41072 -0.40736 -0.39941 -0.38575 -0.37967 -0.36656 -0.36585 -0.34706 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6PY 6PZ 5 O 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74381 1.22405 0.97442 1.00972 1.08592 0.93228 1.79802 1.78851 1.80252 0.22746 0.22783 0.22732 0.86596 0.74922 0.92079 0.84882 0.63064 0.95098 0.74381 1.22406 0.97428 1.00993 1.08635 0.92531 1.80116 1.78926 1.79872 0.22727 0.22790 0.22764 0.90538 0.75764 0.87248 0.91339 0.65793 0.87334 0.74381 1.22405 0.97439 1.00976 1.08502 0.93225 1.79989 1.78752 1.80168 0.22736 0.22788 0.22745 0.88908 0.73688 0.90949 0.89162 0.60980 0.93638 1.13223 0.85950 0.94297 0.89287 1.21658 1.00675 1.25615 0.43426 0.20996 0.47369 1.13223 0.85950 0.94155 0.89807 1.21192 0.99308 1.27498 0.44272 0.19494 0.49256 1.17415 0.81417 0.71346 0.77438 0.85443 0.97013 0.89533 0.05716 0.27610 0.16780 1.17435 0.81390 0.75789 0.35583 0.86517 0.90239 0.83705 -0.02427 -0.19471 0.07642 1.17434 0.81392 0.75671 0.35489 0.86923 0.90854 0.83030 -0.02239 -0.18905 0.09101 1.17434 0.81386 0.76743 0.29677 0.89297 0.83577 0.84092 0.01504 0.04822 0.10989 1.17435 0.81383 0.76866 0.29432 0.87452 0.83954 0.85273 -0.00421 0.02977 0.09563 1.17432 0.81393 0.74872 0.54287 0.87095 0.94589 0.82215 0.05144 0.22479 0.12250 1.17436 0.81402 0.75292 0.53809 0.87515 0.94000 0.81349 0.11217 0.17842 0.18191 1.17425 0.81393 0.73810 0.65442 0.88755 0.83385 0.91222 0.09330 0.00804 0.20318 1.17433 0.81397 0.74746 0.62718 0.91388 0.83608 0.86085 0.06611 -0.03558 0.15551 1.17426 0.81392 0.73783 0.66136 0.90635 0.82722 0.89912 0.13162 -0.00346 0.21381 1.17435 0.81415 0.75213 0.51091 0.87918 0.92952 0.82285 0.08240 0.09133 0.17551 1.17431 0.81403 0.74738 0.51885 0.90229 0.88777 0.85097 0.17192 -0.00838 0.18793 1.17435 0.81406 0.75235 0.51993 0.89371 0.90614 0.83014 0.16873 -0.01640 0.19891 0.50413 0.24107 0.50347 0.24723 0.50683 0.19318 0.51574 0.22599 0.51793 0.24956 0.50919 0.21766 0.51389 0.23392 0.47276 0.16378 0.47176 0.16388 -0.9828 1.4243 0.4820 1.7964 -123.0880 -113.2838 -126.1386 4.2872 2.6940 -1.1959 -2.2512 7.5530 -5.3018 4.2872 2.6940 -1.1959 -62.8669 54.3102 29.1564 -27.2621 37.6302 -10.8026 -15.9132 17.3828 24.0275 7.8829 -5807.0769 -2365.0170 -700.5846 -738.3203 176.4232 -607.0617 -174.0774 127.5454 -195.0386 -1411.2227 -1082.6756 -559.4204 -88.6425 63.4215 -229.9964 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 0 294.4968999999998 AuxInfo=1/0/N:16,12,18,6,11,17,8,7,14,15,13,10,9,2,3,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s5s8;s7;s8;s1s9;s2s11;s3s10;s12;s13s14;s15s16;s6;s6;s11;s12;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.583340 0.000000 9.407945 7.481737 0.000000 3.056437 6.030259 7.464478 0.000000 7.424964 5.286104 3.051345 5.442347 0.000000 5.337012 5.351383 5.334087 2.847824 2.843345 0.000000 4.120071 4.120526 5.990970 2.419598 3.468395 1.526734 0.000000 6.016567 6.001673 4.122225 3.509042 2.420012 1.527241 2.535795 0.000000 2.789037 4.631982 7.043433 1.398609 4.794247 2.555017 1.422051 3.391466 0.000000 7.043878 5.959683 2.789774 4.822713 1.399526 2.552333 3.370670 1.421542 4.454264 0.000000 4.627911 2.795907 5.949932 3.708977 3.328082 2.561683 1.414869 3.377951 2.442730 3.697052 0.000000 6.033858 7.036061 4.625029 3.421036 3.705915 2.569506 3.405071 1.414540 3.760989 2.436973 4.457876 0.000000 1.835276 4.078706 7.900664 2.470067 5.711509 3.847953 2.445558 4.625570 1.415042 5.509905 2.792984 4.991470 0.000000 4.101430 1.822651 6.957499 4.207699 4.573033 3.852382 2.446336 4.613272 2.809341 4.926190 1.407123 5.522620 2.397095 0.000000 7.923906 6.969048 1.839787 5.761461 2.469694 3.847049 4.613194 2.446279 5.525292 1.415030 4.931689 2.785698 6.522473 6.032736 0.000000 7.053509 7.906251 4.125185 4.672943 4.231537 3.874251 4.649353 2.468042 4.997405 2.832231 5.529072 1.413405 6.100762 6.530901 2.417274 0.000000 2.807919 2.784953 7.895794 3.761907 5.660334 4.393988 2.867299 5.163166 2.474996 5.744533 2.463454 5.782429 1.404064 1.408006 6.777012 6.813884 0.000000 7.953202 7.885537 2.818394 5.730463 3.758974 4.389822 5.161742 2.862626 5.778981 2.470868 5.740387 2.449632 6.803156 6.765875 1.403206 1.413883 7.273137 0.000000 5.279612 6.181081 6.165722 2.455309 3.839384 1.102773 2.156212 2.153427 2.671660 3.399628 3.407845 2.695864 4.060682 4.569695 4.563164 4.086041 4.867797 4.865433 0.000000 6.156917 5.316549 5.284871 3.830027 2.471304 1.103041 2.152448 2.159430 3.393784 2.680180 2.693344 3.407906 4.557168 4.072489 4.065886 4.588548 4.868048 4.864168 1.789412 0.000000 5.721028 2.934900 5.383035 4.582655 2.619126 2.753799 2.166285 3.423001 3.430265 3.366757 1.093194 4.700737 3.886132 2.180392 4.621523 5.668781 3.452581 5.646785 3.736997 2.495232 0.000000 5.491868 7.344582 5.719627 2.728372 4.575362 2.753010 3.456997 2.158599 3.444525 3.421956 4.718012 1.094793 4.702448 5.682099 3.880435 2.181387 5.711862 3.443420 2.480119 3.724829 5.150372 0.000000 7.350739 8.786140 4.991010 5.053288 5.325770 4.750037 5.462640 3.456591 5.586453 3.926516 6.431582 2.181586 6.641739 7.349282 3.411202 1.094295 7.474135 2.173002 4.790124 5.539664 6.666633 2.519365 0.000000 2.952603 2.931720 8.762292 4.648837 6.634053 5.486019 3.959340 6.220019 3.464088 6.751343 3.457371 6.787547 2.180868 2.189531 7.723780 7.758681 1.092050 8.199355 5.938280 5.940585 4.361009 6.693629 8.371564 0.000000 8.833074 8.740771 2.950765 6.715305 4.639470 5.483161 6.220205 3.956025 6.792144 3.456125 6.742563 3.449554 7.756504 7.708291 2.171647 2.192598 8.200729 1.093516 5.941435 5.933511 6.620875 4.360344 2.523677 9.080930 0.000000 2.444974 6.454193 8.315461 0.994355 6.384918 3.837335 3.254198 4.444125 1.973181 5.742106 4.414210 4.204304 2.516886 4.654936 6.606224 5.344726 3.916294 6.468263 3.413209 4.803589 5.374088 3.413351 5.577159 4.630036 7.397477 0.000000 8.269634 5.686238 2.435593 6.386663 0.994566 3.833065 4.401534 3.254100 5.711206 1.973342 4.103373 4.408856 6.549047 5.231855 2.514698 4.676579 6.384399 3.912927 4.814327 3.428439 3.293080 5.366082 5.755156 7.298307 4.617369 7.314266 0.000000 0.4290738 0.1767238 0.1372365 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= 207 207 208 208 208 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 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= 47373 LenC2= 8158 LenP2D= 25868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.67D-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= 205 206 207 207 207 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2029.93984814753 -2029.96991166208 -0.030063514551 -2030.23853095557 -0.268619293487 -2030.24324920228 -0.004718246712 -2030.29793530898 -0.054686106699 -2030.29946812947 -0.001532820495 -2030.29964874826 -0.000180618790 -2030.29967875727 -0.000030009010 -2030.29968070711 -0.000001949838 -2030.29979776832 -0.000117061212 -2030.29979789481 -0.000000126488 -2030.29979783950 0.000000055310 -2030.29979817866 -0.000000339157 -2030.29979819222 -0.000000013563 -2030.29979819258 -0.000000000362 -2030.29979819262 -0.000000000037 -2030.29979819262 -0.000000000006 -2030.29979819268 -0.000000000052 -2030.29979819 18 2.024345231787e+03 -7.991065703747e+03 2.338998240210e+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. -3.86664777e-01 5.60382332e-01 1.89626361e-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 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.024805511 0.046459650 -0.004958841 0.015944797 -0.040119376 -0.022175524 -0.018548715 -0.048364015 -0.011260682 -0.006582600 0.025912720 0.011546625 0.009531591 -0.025432885 0.007620238 0.000036386 -0.000003785 0.024326187 0.007935842 0.003516083 0.001096647 -0.006270376 -0.001493529 0.001181389 -0.002388588 -0.012359301 -0.001827963 -0.000113047 0.012776756 -0.000580486 -0.001853157 -0.008692145 -0.001250073 0.001055423 0.009371563 0.000475946 -0.018206875 -0.035345051 0.003155644 -0.011046409 0.021396067 0.013146202 0.012443421 0.036118465 0.007538170 -0.002777763 0.010862219 -0.002874839 0.004763426 0.001498550 -0.002882118 -0.007157704 -0.000547650 -0.004703424 -0.000002875 -0.003955457 -0.007651236 0.000100301 0.003322926 -0.006794182 0.001555972 0.002117525 0.000526002 0.001238293 0.001106615 0.001398625 -0.002306401 0.002824299 -0.001550448 0.000803256 -0.000145052 -0.000547185 -0.002094905 -0.000635322 -0.001399740 -0.000105034 -0.003117496 -0.001011004 -0.000759771 0.002927627 -0.000543928 0.048364015 0.013654227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2030.32026387284 -2030.32043662242 -0.000172749580 -2030.32043520500 0.000001417418 -2030.32043753108 -0.000002326072 -2030.32053433254 -0.000096801466 -2030.32053465486 -0.000000322319 -2030.32053445494 0.000000199918 -2030.32053474899 -0.000000294050 -2030.32053475341 -0.000000004421 -2030.32053475357 -0.000000000152 -2030.32053475362 -0.000000000056 -2030.32053475358 0.000000000038 -2030.32053475 12 2.023277351698e+03 -7.929491714285e+03 2.308735225975e+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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731933 -100.724726 -100.707648 -18.813666 -18.809142 -9.993756 -9.987997 -9.985592 -9.975946 -9.975517 -9.940851 -9.939315 -9.932303 -9.928418 -9.925989 -9.918259 -9.916153 -9.916109 -9.210732 -9.203541 -9.186637 -7.036233 -7.028930 -7.023167 -7.022324 -7.016057 -7.015182 -7.012524 -6.998546 -6.998317 -0.994776 -0.989795 -0.832307 -0.817092 -0.801756 -0.781169 -0.766011 -0.725710 -0.694440 -0.677800 -0.675395 -0.639063 -0.581033 -0.570783 -0.563575 -0.535712 -0.515395 -0.506105 -0.471388 -0.454342 -0.442622 -0.431240 -0.416197 -0.409087 -0.403680 -0.397406 -0.383930 -0.378016 -0.368120 -0.366260 -0.350096 -0.347232 -0.336573 -0.328565 -0.322293 -0.320010 -0.316216 -0.313471 -0.301338 -0.296114 -0.293949 -0.273649 -0.272017 -0.239683 -0.229867 -0.212308 -0.208524 -0.064996 -0.056036 -0.049987 -0.044559 -0.041129 -0.037432 -0.006329 0.035432 0.040693 0.074564 0.087152 0.103505 0.110354 0.127077 0.129158 0.140983 0.141479 0.147811 0.153490 0.158834 0.173205 0.186848 0.190551 0.213866 0.218925 0.224354 0.231902 0.242229 0.246183 0.259285 0.272377 0.276536 0.307278 0.310927 0.315038 0.322836 0.329537 0.335063 0.346861 0.352586 0.353073 0.361241 0.362786 0.367249 0.374227 0.377933 0.382351 0.388521 0.390808 0.397959 0.406445 0.411269 0.424292 0.432824 0.455766 0.476733 0.486664 0.492057 0.498192 0.509026 0.516989 0.519838 0.525188 0.547522 0.557906 0.569035 0.581372 0.604404 0.607674 0.616091 0.628862 0.644453 0.654613 0.658744 0.675875 0.683571 0.691972 0.699352 0.718535 0.733373 0.739266 0.747726 0.757014 0.773692 0.787651 0.794853 0.817851 0.849676 0.864281 0.883171 0.897084 0.912449 0.925824 0.958280 0.981078 0.989439 1.009375 1.023036 1.032814 1.052564 1.081723 1.103473 1.129869 1.153601 1.159736 1.168422 1.179763 1.218918 1.266550 1.271162 1.388080 1.434390 1.438017 1.733885 1.749803 5.848736 5.856536 5.872680 5.884587 5.891976 5.893137 5.902288 5.906282 5.910516 8.767128 8.812588 8.849109 22.214814 22.340281 22.501997 22.532039 22.559865 22.569244 22.630625 22.637637 22.666596 22.669040 22.675166 22.756393 22.783546 41.509633 41.518640 217.662465 217.716694 217.761179 137.016903 137.016911 137.016888 29.116630 29.116643 15.955268 15.955265 15.955163 15.955167 15.956286 15.954999 15.954100 15.955010 15.955023 15.953694 15.955834 15.955593 15.954935 21.398428 21.398406 21.398140 20.479854 20.479984 20.496731 20.498483 20.496606 20.498385 20.478974 20.497724 20.497620 2.560071 2.561455 1.973850 2.130112 2.564010 2.109148 2.302650 1.930907 1.828656 1.976024 2.157223 1.592023 1.699400 1.779113 1.807622 1.662798 1.628460 1.651152 1.372649 1.324301 1.784065 1.695007 1.572289 1.320361 1.588529 1.542407 1.409141 1.479333 1.543459 1.719139 1.852700 1.686168 1.611049 1.794207 1.783010 1.829983 1.959337 1.992444 2.404460 1.648194 2.379655 2.398088 2.126760 1.484285 1.475881 1.776679 1.850774 1.565823 2.238091 1.974994 1.812898 1.742083 2.549873 2.737765 1.758508 1.764077 1.854572 1.824668 1.530099 1.776317 1.435746 1.239415 1.355544 1.333754 1.649138 1.448167 1.759079 1.626621 1.464585 1.797403 1.292395 1.228122 1.389805 1.460718 1.191307 1.269022 1.262275 1.305177 1.288950 1.501186 1.716473 1.460001 2.011241 1.579112 1.755720 2.225513 1.793959 1.951131 2.089421 1.951119 1.892924 1.646888 2.054117 2.124433 1.931997 2.026198 2.066323 1.670948 2.072912 1.900781 1.823685 1.850809 2.389062 2.114415 2.322301 2.147733 2.346199 2.194360 1.900258 2.276672 2.335752 2.689808 2.198303 2.873725 2.346180 2.981162 2.307392 2.621915 3.019253 3.010872 2.901611 3.040720 2.897252 3.093803 2.712434 2.512205 2.838782 2.756873 2.757665 2.622924 2.869730 2.541942 2.591670 2.916839 2.974103 2.963534 2.752306 2.873139 2.915266 2.939863 2.938142 2.951058 2.856160 3.097889 3.022186 3.095747 3.180870 3.116685 2.889080 3.121841 3.264835 3.247749 3.304789 3.002511 3.176772 2.793653 2.855693 3.005792 2.887725 2.934397 5.078816 5.139691 16.516762 16.516947 16.518177 16.571197 16.530819 16.577591 16.516629 16.543630 16.540480 34.839593 34.871592 34.898364 57.410682 57.403063 57.406644 57.407191 57.413023 57.408032 57.397528 57.402386 57.392002 57.385038 57.398070 57.384040 57.387113 105.845352 105.844430 561.888089 561.952021 561.994499 2.023277351698D+03 PT1893.600S 2018-02-23T03:35:07.000+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 Cl Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.008258 -0.015843 -0.014319 -0.424979 -0.441563 -0.697097 0.435982 0.412503 0.204808 0.260862 -0.317570 -0.380554 -0.318844 -0.159799 -0.362016 -0.232322 -0.247080 -0.241932 0.254798 0.249302 0.299994 0.258271 0.232504 0.273149 0.252190 0.363458 0.364356 0.00000 -9.99376 -9.98800 -9.98559 -9.97595 -9.97552 -9.94085 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0.40644 0.41127 0.42429 0.43282 0.45577 0.47673 0.48666 0.49206 0.49819 0.50903 0.51699 0.51984 0.52519 0.54752 0.55791 0.56903 0.58137 0.60440 0.60767 0.61609 0.62886 0.64445 0.65461 0.65874 0.67587 0.68357 0.69197 0.69935 0.71853 0.73337 0.73927 0.74773 0.75701 0.77369 0.78765 0.79485 0.81785 0.84968 0.86428 0.88317 0.89708 0.91245 0.92582 0.95828 0.98108 0.98944 1.00938 1.02304 1.03281 1.05256 1.08172 1.10347 1.12987 1.15360 1.15974 1.16842 1.17976 1.21892 1.26655 1.27116 1.38808 1.43439 1.43802 1.73389 1.74980 5.84874 5.85654 5.87268 5.88459 5.89198 5.89314 5.90229 5.90628 5.91052 8.76713 8.81259 8.84911 22.21481 22.34028 22.50200 22.53204 22.55986 22.56924 22.63063 22.63764 22.66660 22.66904 22.67517 22.75639 22.78355 41.50963 41.51864 217.66246 217.71669 217.76118 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 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0.19098 -0.19541 -0.17967 -0.22466 0.14745 0.10477 0.06822 -0.05718 0.02254 0.04369 -0.17170 0.34526 -0.03013 0.10778 0.00608 0.26115 -0.55002 -0.01333 -0.09722 -0.07660 0.25524 -0.21267 -0.56962 0.00075 0.24847 -1.04812 -1.10879 -0.15044 -0.58300 -0.53720 -0.16728 -0.19602 0.28284 0.88868 0.08416 -0.80222 -0.14071 -0.44172 0.74832 -0.46020 0.31973 -0.14941 -0.16543 -0.07708 0.31952 0.55615 -0.08270 0.06373 0.00560 0.26491 -0.16346 0.24696 0.45783 -0.00013 -0.00154 -0.00353 -0.00337 -0.00255 0.00891 -0.19216 -0.02395 0.00456 -0.04084 -0.18686 0.01150 -0.00546 0.01117 0.00399 -0.03042 0.03444 0.01530 0.02997 0.02680 0.03365 0.01264 0.02957 -0.00936 -0.03431 -0.00209 0.00560 -0.00796 -0.03846 0.00203 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 0.74384 1.22401 0.97482 1.01005 1.08766 0.93677 1.79948 1.78600 1.80181 0.22775 0.22857 0.22774 0.87927 0.71024 0.90747 0.91046 0.64736 0.95788 0.74383 1.22402 0.97464 1.01025 1.08864 0.92919 1.79923 1.78792 1.80034 0.22774 0.22845 0.22785 0.87694 0.73475 0.88894 0.90056 0.68311 0.93001 0.74384 1.22401 0.97476 1.01014 1.08622 0.93707 1.79965 1.78687 1.80084 0.22778 0.22853 0.22789 0.88099 0.72087 0.89429 0.91766 0.66725 0.94373 1.13229 0.85945 0.94593 0.90373 1.21105 0.98304 1.26514 0.43738 0.20395 0.48549 1.13228 0.85946 0.94510 0.90503 1.20727 0.98218 1.27046 0.44014 0.20719 0.48882 1.17418 0.81416 0.71624 0.77156 0.84114 0.97404 0.89015 0.05778 0.26861 0.16613 1.17439 0.81393 0.75659 0.38182 0.86062 0.89578 0.82607 -0.00935 -0.20754 0.10000 1.17438 0.81395 0.75520 0.38153 0.86207 0.90060 0.82337 -0.01526 -0.17769 0.10014 1.17438 0.81388 0.76656 0.32703 0.86993 0.83241 0.84645 0.00658 0.02735 0.10515 1.17440 0.81386 0.76777 0.33103 0.86765 0.82333 0.85376 -0.00914 0.02816 0.10032 1.17436 0.81399 0.75177 0.54438 0.86117 0.95002 0.81332 0.05490 0.21173 0.15041 1.17439 0.81404 0.75420 0.54715 0.87084 0.93371 0.80744 0.09419 0.16519 0.19492 1.17442 0.81392 0.73576 0.70150 0.88413 0.78135 0.88852 0.07675 0.01698 0.18279 1.17446 0.81399 0.74421 0.66258 0.88362 0.80188 0.85833 0.05180 -0.04265 0.16031 1.17443 0.81392 0.73678 0.69825 0.88711 0.78929 0.87492 0.09157 0.02234 0.19247 1.17438 0.81417 0.75229 0.52324 0.87528 0.92223 0.81615 0.08498 0.10315 0.17261 1.17434 0.81406 0.75027 0.53255 0.90201 0.88202 0.84581 0.17795 -0.01291 0.19609 1.17438 0.81409 0.75363 0.53602 0.89446 0.89409 0.82784 0.16879 -0.01097 0.20261 0.50898 0.24489 0.50887 0.24378 0.50774 0.19976 0.51302 0.22480 0.51460 0.25233 0.50673 0.21228 0.51105 0.23287 0.47299 0.16409 0.47229 0.16466 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 Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.061184 -0.056418 -0.072381 -0.427433 -0.437944 -0.673991 0.407690 0.381695 0.230288 0.248869 -0.326052 -0.356073 -0.256129 -0.108524 -0.281086 -0.238485 -0.262188 -0.254937 0.246133 0.247354 0.292506 0.262188 0.233067 0.280985 0.256075 0.362919 0.363057 0.00000 -4.61780085e-01 7.06193685e-01 1.66408395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1737 1.7950 0.4230 2.1860 -125.1132 -116.4562 -126.6271 1.5763 2.0277 -1.3698 -2.3810 6.2760 -3.8949 1.5763 2.0277 -1.3698 -74.6762 57.4043 37.2222 -34.0921 44.4769 -10.2643 -15.9112 15.8488 20.4741 4.2820 -6052.5777 -2527.5367 -657.2280 -653.4492 161.3095 -521.2560 -128.1053 119.4354 -145.6294 -1504.6458 -1124.3852 -590.2105 -78.3471 55.6132 -201.2386 0 -2030.3205348 4.113E-9 6.855E-5 -1.7702517,4.6660229,-2.8957712,1.1719235,1.5075625,-1.0184212 C01 [X(C13H9Cl3O2)] -0.4617801 0.7061937 0.1664084 @ 0.000018962 0.000048385 -0.000017988 0.000046826 -0.000103487 -0.000034654 -0.000009239 -0.000040990 -0.000004461 -0.000098536 0.000174601 0.000105920 0.000134384 -0.000195763 0.000086929 -0.000041661 0.000022543 0.000065722 0.000082981 -0.000028359 -0.000036112 -0.000031147 -0.000087736 -0.000008165 0.000042466 -0.000226991 -0.000072685 -0.000110552 0.000311380 -0.000074015 0.000002263 -0.000010541 -0.000003528 0.000011521 -0.000010321 0.000031261 0.000021360 -0.000013579 0.000017922 -0.000041137 0.000154174 0.000046084 0.000014233 -0.000019260 0.000016482 -0.000018247 0.000008858 -0.000012702 -0.000046132 -0.000047977 0.000016392 0.000032388 0.000038754 0.000023012 0.000006722 0.000033126 -0.000059983 -0.000001284 -0.000001482 -0.000022746 -0.000009581 0.000003989 0.000011745 0.000000141 0.000011487 -0.000005710 -0.000002129 -0.000006247 -0.000005218 0.000012913 0.000017619 -0.000001234 -0.000007008 -0.000020049 -0.000007132 0.000014624 0.000005079 -0.000039154 -0.000025131 -0.000017214 -0.000015983 294.4968999999998 AuxInfo=1/0/N:16,12,18,6,11,17,8,7,14,15,13,10,9,2,3,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s5s8;s7;s8;s1s9;s2s11;s3s10;s12;s13s14;s15s16;s6;s6;s11;s12;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000257457 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H9Cl3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.4968999999998 0 1 AuxInfo=1/0/N:16,12,18,6,11,17,8,7,14,15,13,10,9,2,3,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s5s8;s7;s8;s1s9;s2s11;s3s10;s12;s13s14;s15s16;s6;s6;s11;s12;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31934.inp" -scrdir="/scratch/" chk=000257457-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 000257457 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 35 35 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000082 0.074750 0.027396 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.465611e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.1586545541 222 504 222 77 77 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 0 294.4968999999998 AuxInfo=1/0/N:16,12,18,6,11,17,8,7,14,15,13,10,9,2,3,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s5s8;s7;s8;s1s9;s2s11;s3s10;s12;s13s14;s15s16;s6;s6;s11;s12;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.583340 0.000000 9.407945 7.481738 0.000000 3.056438 6.030259 7.464478 0.000000 7.424965 5.286104 3.051345 5.442346 0.000000 5.337012 5.351383 5.334087 2.847823 2.843344 0.000000 4.120071 4.120526 5.990970 2.419597 3.468395 1.526734 0.000000 6.016567 6.001673 4.122225 3.509041 2.420011 1.527240 2.535795 0.000000 2.789038 4.631981 7.043433 1.398609 4.794247 2.555017 1.422051 3.391466 0.000000 7.043878 5.959683 2.789774 4.822713 1.399525 2.552333 3.370670 1.421542 4.454264 0.000000 4.627911 2.795907 5.949933 3.708977 3.328082 2.561683 1.414869 3.377951 2.442730 3.697052 0.000000 6.033859 7.036061 4.625029 3.421035 3.705915 2.569505 3.405071 1.414539 3.760989 2.436973 4.457876 0.000000 1.835277 4.078705 7.900663 2.470067 5.711509 3.847952 2.445558 4.625569 1.415042 5.509905 2.792983 4.991470 0.000000 4.101431 1.822651 6.957498 4.207699 4.573033 3.852381 2.446335 4.613271 2.809341 4.926189 1.407122 5.522619 2.397094 0.000000 7.923907 6.969048 1.839787 5.761461 2.469693 3.847049 4.613193 2.446279 5.525292 1.415030 4.931689 2.785699 6.522473 6.032736 0.000000 7.053509 7.906251 4.125185 4.672942 4.231537 3.874251 4.649352 2.468042 4.997405 2.832231 5.529072 1.413405 6.100762 6.530900 2.417275 0.000000 2.807920 2.784952 7.895794 3.761907 5.660334 4.393988 2.867299 5.163166 2.474996 5.744533 2.463454 5.782429 1.404064 1.408007 6.777012 6.813884 0.000000 7.953203 7.885537 2.818394 5.730462 3.758973 4.389821 5.161741 2.862626 5.778980 2.470868 5.740387 2.449632 6.803156 6.765875 1.403206 1.413884 7.273137 0.000000 5.279613 6.181080 6.165721 2.455308 3.839383 1.102773 2.156211 2.153427 2.671660 3.399628 3.407844 2.695863 4.060681 4.569694 4.563163 4.086041 4.867797 4.865433 0.000000 6.156918 5.316549 5.284871 3.830027 2.471304 1.103041 2.152449 2.159430 3.393785 2.680180 2.693345 3.407906 4.557168 4.072488 4.065885 4.588548 4.868048 4.864167 1.789411 0.000000 5.721029 2.934900 5.383035 4.582655 2.619126 2.753799 2.166286 3.423001 3.430265 3.366757 1.093195 4.700737 3.886132 2.180391 4.621523 5.668781 3.452582 5.646784 3.736997 2.495233 0.000000 5.491869 7.344582 5.719626 2.728371 4.575362 2.753009 3.456997 2.158599 3.444525 3.421956 4.718011 1.094793 4.702448 5.682099 3.880435 2.181386 5.711863 3.443420 2.480119 3.724829 5.150371 0.000000 7.350740 8.786140 4.991010 5.053287 5.325770 4.750037 5.462639 3.456591 5.586453 3.926516 6.431582 2.181586 6.641739 7.349281 3.411202 1.094294 7.474135 2.173002 4.790123 5.539664 6.666633 2.519365 0.000000 2.952603 2.931720 8.762292 4.648836 6.634053 5.486019 3.959340 6.220019 3.464087 6.751343 3.457370 6.787546 2.180867 2.189532 7.723780 7.758681 1.092049 8.199355 5.938279 5.940585 4.361009 6.693629 8.371564 0.000000 8.833075 8.740771 2.950764 6.715304 4.639470 5.483160 6.220205 3.956025 6.792144 3.456125 6.742563 3.449554 7.756504 7.708291 2.171647 2.192598 8.200729 1.093516 5.941435 5.933511 6.620875 4.360344 2.523677 9.080930 0.000000 2.444974 6.454193 8.315460 0.994355 6.384918 3.837334 3.254198 4.444125 1.973181 5.742106 4.414210 4.204304 2.516886 4.654935 6.606225 5.344726 3.916293 6.468262 3.413208 4.803589 5.374088 3.413351 5.577159 4.630035 7.397477 0.000000 8.269635 5.686239 2.435593 6.386663 0.994566 3.833065 4.401534 3.254100 5.711206 1.973341 4.103374 4.408856 6.549047 5.231855 2.514698 4.676579 6.384399 3.912927 4.814327 3.428439 3.293080 5.366082 5.755156 7.298307 4.617368 7.314266 0.000000 C13H9Cl3O2 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 0 294.4968999999998 AuxInfo=1/0/N:16,12,18,6,11,17,8,7,14,15,13,10,9,2,3,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s4s7;s5s8;s7;s8;s1s9;s2s11;s3s10;s12;s13s14;s15s16;s6;s6;s11;s12;s16;s17;s18;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4290739 0.1767238 0.1372365 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= 47373 LenC2= 8158 LenP2D= 25868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.67D-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= 205 206 207 207 207 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2029.99942648542 -2030.00319961500 -0.003773129579 -2030.26392936414 -0.260729749141 -2030.26167957940 0.002249784742 -2030.31904255101 -0.057362971610 -2030.32018102842 -0.001138477406 -2030.32044222498 -0.000261196562 -2030.32046739482 -0.000025169837 -2030.32046992699 -0.000002532172 -2030.32049834962 -0.000028422627 -2030.32049871068 -0.000000361060 -2030.32049863345 0.000000077231 -2030.32049897307 -0.000000339622 -2030.32049898671 -0.000000013645 -2030.32049898741 -0.000000000700 -2030.32049898755 -0.000000000134 -2030.32049898757 -0.000000000024 -2030.32049899 17 2.023277481056e+03 -7.929492045234e+03 2.308735410636e+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=311920842. 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= 1.33D-14 1.19D-09 XBig12= 4.61D+02 9.02D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.33D-14 1.19D-09 XBig12= 9.45D+01 1.18D+00. 81 vectors produced by pass 2 Test12= 1.33D-14 1.19D-09 XBig12= 7.79D-01 1.32D-01. 81 vectors produced by pass 3 Test12= 1.33D-14 1.19D-09 XBig12= 9.61D-04 2.46D-03. 73 vectors produced by pass 4 Test12= 1.33D-14 1.19D-09 XBig12= 2.32D-07 3.79D-05. 16 vectors produced by pass 5 Test12= 1.33D-14 1.19D-09 XBig12= 2.71D-11 4.29D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.19D-09 XBig12= 4.53D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 416 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.292 13.212 211.199 0.198 5.741 103.924 331.368 40.762 446.564 3.597 17.253 193.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1867.100S 2018-02-23T03:43:06.000+01:00 -100.73192 -100.72473 -100.70764 -18.81368 -18.80913 -9.99375 -9.98800 -9.98558 -9.97596 -9.97551 -9.94083 -9.93931 -9.93231 -9.92842 -9.92597 -9.91827 -9.91616 -9.91612 -9.21072 -9.20355 -9.18663 -7.03623 -7.02893 -7.02316 -7.02231 -7.01606 -7.01519 -7.01252 -6.99854 -6.99831 -0.99478 -0.98979 -0.83230 -0.81710 -0.80175 -0.78117 -0.76601 -0.72571 -0.69444 -0.67780 -0.67539 -0.63906 -0.58103 -0.57078 -0.56358 -0.53571 -0.51539 -0.50611 -0.47139 -0.45435 -0.44262 -0.43124 -0.41619 -0.40908 -0.40368 -0.39741 -0.38393 -0.37802 -0.36812 -0.36626 -0.35010 -0.34723 -0.33657 -0.32857 -0.32229 -0.32001 -0.31622 -0.31347 -0.30133 -0.29612 -0.29395 -0.27364 -0.27201 -0.23967 -0.22987 -0.21231 -0.20852 -0.06499 -0.05603 -0.04997 -0.04456 -0.04114 -0.03744 -0.00632 0.03543 0.04070 0.07457 0.08715 0.10349 0.11036 0.12708 0.12915 0.14098 0.14147 0.14782 0.15350 0.15884 0.17320 0.18684 0.19055 0.21385 0.21904 0.22436 0.23193 0.24224 0.24621 0.25926 0.27238 0.27649 0.30730 0.31093 0.31509 0.32287 0.32955 0.33506 0.34689 0.35256 0.35311 0.36125 0.36279 0.36726 0.37421 0.37797 0.38235 0.38847 0.39076 0.39796 0.40646 0.41125 0.42431 0.43288 0.45577 0.47675 0.48670 0.49207 0.49821 0.50902 0.51700 0.51983 0.52518 0.54748 0.55791 0.56904 0.58137 0.60440 0.60767 0.61612 0.62888 0.64445 0.65464 0.65875 0.67587 0.68357 0.69199 0.69938 0.71855 0.73336 0.73927 0.74774 0.75704 0.77372 0.78769 0.79487 0.81787 0.84966 0.86429 0.88313 0.89707 0.91244 0.92580 0.95828 0.98109 0.98943 1.00937 1.02304 1.03283 1.05259 1.08171 1.10347 1.12985 1.15359 1.15981 1.16845 1.17978 1.21895 1.26654 1.27116 1.38809 1.43442 1.43802 1.73388 1.74981 5.84869 5.85658 5.87268 5.88459 5.89197 5.89315 5.90227 5.90630 5.91053 8.76713 8.81260 8.84911 22.21482 22.34028 22.50200 22.53203 22.55987 22.56925 22.63063 22.63763 22.66661 22.66904 22.67517 22.75639 22.78355 41.50962 41.51864 217.66247 217.71669 217.76119 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 Cl Cl O O C C C C C C C C C C C C C H H H H H H H H H -0.061251 -0.056468 -0.072384 -0.427406 -0.438045 -0.673970 0.407779 0.381438 0.230308 0.249111 -0.326057 -0.356160 -0.256020 -0.108496 -0.281102 -0.238449 -0.262264 -0.254894 0.246145 0.247317 0.292452 0.262276 0.233066 0.280990 0.256091 0.362935 0.363057 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 Cl Cl O O C C C C C C C C C C C C C -0.061251 -0.056468 -0.072384 -0.064471 -0.074988 -0.180508 0.407779 0.381438 0.230308 0.249111 -0.033605 -0.093884 -0.256020 -0.108496 -0.281102 -0.005383 0.018726 0.001198 0.00000 2.00826508e-01 -8.36303334e-01 8.88749108e-03 2.03292490e+02 1.32116448e+01 2.11199378e+02 1.97559500e-01 5.74133539e+00 1.03923856e+02 -7.4566 -2.8434 -0.0037 -0.0035 -0.0027 4.7085 14.3211 30.7813 40.8962 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 14.1017 30.7753 40.8744 98.4849 115.2640 138.2506 147.2045 178.1157 201.7618 224.6983 241.3844 272.2926 286.1754 338.7994 341.2615 357.0471 370.6279 389.3308 449.5545 450.1189 460.8869 483.1490 500.1882 525.3229 534.6414 543.8912 551.7610 595.8499 626.1228 680.9850 704.9034 741.8877 773.2493 798.0405 805.8417 841.9784 848.0110 883.3168 902.1241 915.6218 930.3875 970.2049 1058.0044 1076.2961 1104.2317 1129.2116 1161.4012 1173.5042 1202.2073 1211.9779 1224.3675 1226.4757 1294.3999 1303.7272 1310.5736 1384.8213 1391.1674 1401.8794 1434.0131 1448.5126 1462.0535 1476.2630 1579.0297 1584.2556 1596.9058 1609.0444 3027.6004 3089.8033 3145.6675 3162.0461 3176.2007 3178.6163 3187.9779 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