Gaussian 09 GINC-KIMIK2073 CBGUSER 000257460 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:12,16,6,11,9,10,8,7,15,14,13,18,17,3,2,1,5,4/E:(5,6)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s1s10;s2s9;s3s11;s12;s4s13s14;s5s15s16;s6;s6;s9;s10;s11;s12;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16994.inp" -scrdir="/scratch/" chk=000257460.chk nprocshared=4 mem=3GB #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 000257460 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 9 10 10 11 11 12 12 13 14 15 16 16 13 14 15 17 26 18 27 7 8 19 20 9 10 11 12 14 21 13 22 15 23 16 24 17 17 18 18 25 1.7154 1.7092 1.7104 1.362 0.9969 1.3697 0.9911 1.5049 1.5054 1.1131 1.1135 1.405 1.4034 1.4043 1.4042 1.3932 1.0917 1.3941 1.0928 1.3929 1.0911 1.3958 1.0913 1.4062 1.4098 1.4087 1.4019 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 7 7 7 8 8 19 6 6 9 6 6 11 7 7 14 7 7 13 8 8 15 8 8 16 1 1 10 2 2 9 3 3 11 12 12 18 4 4 13 5 5 15 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 10 10 11 12 12 14 21 21 13 22 22 15 23 23 16 24 24 10 17 17 9 17 17 11 18 18 18 25 25 13 14 14 15 16 16 112.7787 111.847 112.1979 111.05 108.9067 108.9865 110.9951 104.4375 120.2013 119.8854 119.9106 120.1199 119.9871 119.891 120.0504 120.4983 119.4512 119.8262 120.2305 119.9419 119.695 120.7123 119.5927 120.887 119.6405 119.4715 120.1502 119.0681 120.7817 120.5738 118.9548 120.4714 120.6342 119.3648 120.001 118.8414 120.4347 120.7238 124.9591 116.0813 118.9596 115.6421 123.6733 120.6846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 9 9 6 6 12 12 6 6 11 11 7 7 21 21 7 7 22 22 8 8 23 23 8 8 24 24 1 1 10 10 2 2 9 9 3 3 11 11 12 12 25 25 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 17 17 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 13 14 15 16 9 10 9 10 9 10 11 12 11 12 11 12 14 21 14 21 13 22 13 22 15 23 15 23 16 24 16 24 2 17 2 17 1 17 1 17 3 18 3 18 18 25 18 25 4 14 4 14 4 13 4 13 5 16 5 16 5 15 5 15 -0.0081 -179.9745 -179.7144 0.289 122.7433 -57.8564 0.4971 179.8974 -113.9722 65.4281 120.1804 -60.3387 -116.4081 63.0729 -1.9229 177.5581 179.267 -0.6737 -0.1331 179.9262 -179.2751 1.1551 0.1269 -179.4428 179.3157 -0.6211 -0.1658 179.8974 -179.3873 0.9684 0.0949 -179.5495 -179.9905 0.0506 -0.0492 179.9919 179.9783 -0.0386 -0.4507 179.5325 -179.9303 0.128 0.0072 -179.9346 0.0144 -179.8869 179.6593 -0.2419 -0.0257 179.9399 179.991 -0.0435 0.0464 -179.9222 -179.994 0.0374 0.0422 -179.961 179.9847 -0.0186 179.9437 -0.0528 -0.1553 179.8482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7980 LenP2D= 25310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.87D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00694 0.01471 0.01493 0.01987 0.02003 0.02023 0.02035 0.02056 0.02065 0.02068 0.02074 0.02077 0.02087 0.02090 0.02098 0.02105 0.02112 0.02117 0.02123 0.02124 0.02194 0.04656 0.06318 0.10378 0.13522 0.13899 0.15781 0.15999 0.16004 0.16006 0.16086 0.16314 0.16757 0.21168 0.22410 0.23267 0.23488 0.23870 0.23945 0.24752 0.24986 0.24995 0.25010 0.25062 0.25155 0.26122 0.28094 0.31432 0.31859 0.32262 0.32319 0.32779 0.34521 0.34640 0.34682 0.34743 0.34860 0.35354 0.41031 0.41273 0.41703 0.41824 0.43601 0.44679 0.45017 0.45263 0.45524 0.45611 0.46615 0.47483 0.48994 0.49562 0.51160 0.52876 RFO step: Lambda=-8.46219826D-09. 1 2 0.00072489 0.00000021 0.00000013 0.00000003 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 3.46959 3.42101 3.42659 2.62202 1.88008 2.64165 1.86996 2.88697 2.88643 2.09366 2.09340 2.67640 2.68023 2.67726 2.67877 2.65865 2.06875 2.64581 2.06726 2.65860 2.06996 2.66173 2.07026 2.68208 2.67471 2.67306 2.67926 2.07450 1.91853 1.93411 2.00507 1.89064 1.90617 1.91082 1.89605 1.84877 2.10507 2.10698 2.07072 2.10202 2.11597 2.06482 2.10808 2.09922 2.07589 2.08374 2.10195 2.09747 2.10641 2.10045 2.07633 2.11132 2.08760 2.08426 2.09585 2.03724 2.15009 2.08797 2.07283 2.12238 2.08494 2.08531 2.11294 2.10494 2.09485 2.08339 2.16412 2.08770 2.03135 2.06483 2.15243 2.06593 -0.00493 3.14127 -3.13539 0.00374 2.32152 -0.85125 0.17923 -2.99354 -1.82674 1.28368 2.28479 -0.88650 -1.86698 1.24492 0.14441 -3.02688 3.10766 -0.03364 -0.00339 3.13849 -3.10681 0.04223 0.00421 -3.12994 3.10911 -0.03046 -0.00364 3.13997 -3.10773 0.03933 0.00478 -3.13134 3.13866 -0.00003 -0.00322 3.14128 3.13978 -0.00172 -0.00924 3.13244 3.13936 0.00014 -0.00422 3.13975 -0.00243 3.13973 3.13370 -0.00732 0.00292 3.14004 -3.13877 -0.00164 0.00113 -3.13621 3.13984 0.00251 0.00231 -3.13695 3.14152 0.00227 -3.14026 -0.00113 0.00076 3.13990 -0.00002 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 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 0.00000 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 0.00005 0.00006 0.00008 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00007 -0.00010 -0.00001 0.00003 0.00002 0.00000 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00066 -0.00054 -0.00062 -0.00049 -0.00071 -0.00058 -0.00059 -0.00048 -0.00065 -0.00055 -0.00056 -0.00046 0.00013 0.00015 0.00000 0.00003 -0.00010 -0.00009 0.00002 0.00003 0.00011 0.00014 0.00001 0.00003 -0.00010 -0.00011 0.00000 0.00000 -0.00002 -0.00002 -0.00005 -0.00004 0.00000 -0.00003 -0.00001 -0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00008 0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00004 -0.00005 0.00005 0.00003 -0.00002 -0.00003 0.00002 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00004 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00013 -0.00011 -0.00009 -0.00017 -0.00010 -0.00018 -0.00005 -0.00013 0.00015 0.00006 0.00020 0.00010 0.00013 0.00004 -0.00001 -0.00007 0.00006 0.00000 0.00003 0.00002 -0.00005 -0.00006 -0.00003 -0.00004 0.00006 0.00005 0.00005 0.00003 -0.00004 -0.00006 -0.00004 -0.00004 0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00004 0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00006 0.00009 0.00009 0.00003 0.00002 0.00000 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00005 0.00000 -0.00001 -0.00004 -0.00012 -0.00005 0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00004 0.00002 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00004 -0.00003 -0.00001 0.00003 -0.00003 -0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00013 -0.00011 -0.00075 -0.00070 -0.00072 -0.00067 -0.00076 -0.00071 -0.00044 -0.00043 -0.00046 -0.00044 -0.00043 -0.00042 0.00011 0.00008 0.00007 0.00003 -0.00008 -0.00008 -0.00003 -0.00003 0.00008 0.00010 0.00007 0.00008 -0.00006 -0.00007 -0.00004 -0.00006 -0.00007 -0.00006 -0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00006 0.00000 0.00000 0.00001 0.00002 0.00003 0.00000 0.00006 0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00003 -0.00005 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00002 3.46952 3.42108 3.42669 2.62212 1.88010 2.64167 1.86996 2.88701 2.88646 2.09365 2.09339 2.67641 2.68023 2.67726 2.67877 2.65864 2.06875 2.64583 2.06725 2.65859 2.06995 2.66173 2.07026 2.68205 2.67468 2.67301 2.67926 2.07450 1.91850 1.93400 2.00502 1.89066 1.90618 1.91081 1.89607 1.84878 2.10506 2.10698 2.07073 2.10201 2.11597 2.06483 2.10804 2.09922 2.07593 2.08375 2.10195 2.09746 2.10637 2.10047 2.07634 2.11133 2.08760 2.08424 2.09584 2.03729 2.15005 2.08795 2.07282 2.12241 2.08491 2.08530 2.11298 2.10492 2.09485 2.08341 2.16411 2.08770 2.03137 2.06482 2.15243 2.06594 -0.00490 3.14133 -3.13551 0.00364 2.32077 -0.85195 0.17851 -2.99421 -1.82749 1.28297 2.28435 -0.88692 -1.86743 1.24448 0.14398 -3.02730 3.10778 -0.03356 -0.00333 3.13852 -3.10689 0.04215 0.00418 -3.12997 3.10919 -0.03036 -0.00357 3.14006 -3.10779 0.03926 0.00474 -3.13140 3.13860 -0.00009 -0.00325 3.14125 3.13979 -0.00174 -0.00923 3.13243 3.13936 0.00010 -0.00424 3.13969 -0.00244 3.13973 3.13371 -0.00730 0.00295 3.14004 -3.13871 -0.00162 0.00111 -3.13619 3.13983 0.00253 0.00227 -3.13700 3.14153 0.00226 -3.14025 -0.00110 0.00077 3.13992 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.002626 0.000725 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.269323e-08 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 9 10 10 11 11 12 12 13 14 15 16 16 13 14 15 17 26 18 27 7 8 19 20 9 10 11 12 14 21 13 22 15 23 16 24 17 17 18 18 25 1.836 1.8103 1.8133 1.3875 0.9949 1.3979 0.9895 1.5277 1.5274 1.1079 1.1078 1.4163 1.4183 1.4167 1.4175 1.4069 1.0947 1.4001 1.0939 1.4069 1.0954 1.4085 1.0955 1.4193 1.4154 1.4145 1.4178 1.0978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 7 7 7 8 8 19 6 6 9 6 6 11 7 7 14 7 7 13 8 8 15 8 8 16 1 1 10 2 2 9 3 3 11 12 12 18 4 4 13 5 5 15 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 10 10 11 12 12 14 21 21 13 22 22 15 23 23 16 24 24 10 17 17 9 17 17 11 18 18 18 25 25 13 14 14 15 16 16 109.924 110.8166 114.8821 108.3257 109.2157 109.4817 108.6355 105.9265 120.6119 120.7211 118.6435 120.4368 121.2364 118.3057 120.7843 120.2762 118.9395 119.3894 120.4329 120.1763 120.6882 120.347 118.9647 120.9696 119.6105 119.4192 120.0834 116.7255 123.191 119.6321 118.7643 121.6035 119.4581 119.4794 121.0624 120.6044 120.0261 119.3695 123.9952 119.6166 116.3878 118.3058 123.3249 118.3692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 6 6 9 9 6 6 12 12 6 6 11 11 7 7 21 21 7 7 22 22 8 8 23 23 8 8 24 24 1 1 10 10 2 2 9 9 3 3 11 11 12 12 25 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 17 17 18 18 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 13 14 15 16 9 10 9 10 9 10 11 12 11 12 11 12 14 21 14 21 13 22 13 22 15 23 15 23 16 24 16 24 2 17 2 17 1 17 1 17 3 18 3 18 18 25 18 25 4 14 4 14 4 13 4 13 5 16 5 16 5 15 5 -0.2823 179.9814 -179.6446 0.2146 133.0133 -48.773 10.269 -171.5173 -104.6643 73.5494 130.9089 -50.7927 -106.9698 71.3287 8.2739 -173.4276 178.0559 -1.9275 -0.1943 179.8223 -178.0072 2.4194 0.2411 -179.3323 178.139 -1.7453 -0.2085 179.9071 -178.0598 2.2535 0.2739 -179.4127 179.8321 -0.0017 -0.1843 179.9819 179.896 -0.0987 -0.5295 179.4758 179.8722 0.0082 -0.2419 179.8942 -0.1394 179.8933 179.5478 -0.4195 0.167 179.9111 -179.8381 -0.094 0.0645 -179.6915 179.8997 0.1437 0.1321 -179.7341 179.9961 0.1298 -179.9237 -0.0647 0.0438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:12,16,6,11,9,10,8,7,15,14,13,18,17,3,2,1,5,4/E:(5,6)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s1s10;s2s9;s3s11;s12;s4s13s14;s5s15s16;s6;s6;s9;s10;s11;s12;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.377636 0.000000 7.736752 10.093824 0.000000 3.044249 2.849144 9.687333 0.000000 7.995167 9.723610 2.851692 9.501226 0.000000 5.213648 5.218824 5.219737 5.675641 5.665155 0.000000 4.002355 4.002792 6.196063 4.171039 6.403020 1.504949 0.000000 5.528082 6.218894 4.000893 6.417281 4.159935 1.505442 2.498630 0.000000 4.512778 2.699073 7.492823 3.639790 7.427046 2.523150 1.405019 3.602708 0.000000 2.699720 4.511639 6.094278 3.710031 6.427505 2.517745 1.403379 3.050910 2.431047 0.000000 6.004955 7.494441 2.700694 7.409776 3.638312 2.521943 3.583313 1.404308 4.842623 3.789249 0.000000 5.864297 6.161434 4.504359 6.479942 3.690026 2.520152 3.073881 1.404181 3.842603 3.625883 2.430886 0.000000 1.715447 3.993313 7.315674 2.455024 7.462619 3.797938 2.420541 4.360876 2.797371 1.394069 5.136448 4.698995 0.000000 4.001074 1.709232 8.513848 2.351814 8.337628 3.802750 2.423956 4.763356 1.393206 2.802496 5.955129 4.868795 2.425872 0.000000 6.730646 8.526668 1.710442 8.321762 2.351678 3.798924 4.745100 2.418721 5.961335 4.811119 1.392892 2.794109 6.057471 7.004557 0.000000 6.610688 7.383470 4.006080 7.507638 2.443469 3.809631 4.381614 2.435586 5.187123 4.691918 2.820596 1.395758 5.696839 6.111020 2.442429 0.000000 2.695200 2.691160 8.450495 1.361977 8.366488 4.316619 2.811729 5.086330 2.433270 2.434598 6.092404 5.245728 1.406191 1.409842 7.060259 6.347538 0.000000 7.006248 8.476292 2.696893 8.363532 1.369653 4.298315 5.065798 2.792944 6.101896 5.190466 2.426293 2.408583 6.300363 7.069105 1.408722 1.401906 7.169463 0.000000 6.131320 5.146675 5.848182 6.147660 6.117941 1.113057 2.169584 2.143729 2.617430 3.445035 3.215124 2.833604 4.589686 4.008400 4.402329 4.142123 4.830844 4.770586 0.000000 5.408053 5.828445 5.149349 6.127187 6.139904 1.113471 2.142579 2.169641 3.200232 2.846649 2.615226 3.446514 4.143248 4.394152 4.005331 4.604185 4.787959 4.815188 1.759748 0.000000 5.604434 2.847441 7.843606 4.502552 7.700085 2.739908 2.173203 3.862920 1.091705 3.423844 5.160016 4.025200 3.889056 2.151398 6.278376 5.389323 3.418489 6.371517 2.363605 3.439913 0.000000 2.852031 5.604367 5.253445 4.606708 5.874905 2.727478 2.169763 2.887719 3.423298 1.092774 3.222088 3.641078 2.158311 3.895246 4.156563 4.499606 3.422723 4.709024 3.808077 2.831473 4.330593 0.000000 6.116445 7.821923 2.851631 7.661130 4.502995 2.741321 3.834107 2.174316 5.143476 3.963130 1.091087 3.424708 5.324920 6.251995 2.152122 3.911661 6.342777 3.413558 3.466653 2.364499 5.480803 3.295286 0.000000 5.853544 5.344216 5.595651 5.956477 4.588072 2.719710 2.920591 2.162957 3.291858 3.662145 3.417722 1.091306 4.530717 4.238931 3.885384 2.153576 4.790517 3.398619 2.794287 3.800130 3.366002 3.982260 4.325218 0.000000 7.131307 7.622329 4.865218 7.818970 2.724138 4.678983 5.087131 3.420412 5.697962 5.402622 3.906952 2.159743 6.245832 6.503179 3.429657 1.086358 6.762404 2.168337 4.901763 5.564973 5.848989 5.317213 4.998016 2.483012 0.000000 2.530061 3.845459 9.776734 0.996850 9.656224 6.178883 4.690459 6.807760 4.400857 3.946234 7.670997 6.902918 2.564307 3.222141 8.513671 7.830756 1.974845 8.584126 6.779860 6.561737 5.344834 4.673373 7.888662 6.486836 8.153531 0.000000 8.328238 9.809903 3.842627 9.653365 0.991150 6.150590 6.781012 4.662924 7.678376 6.841410 4.385853 3.908721 7.778960 8.523274 3.210838 2.527859 8.581040 1.966897 6.529588 6.755180 7.917157 6.396319 5.332392 4.637590 2.385708 9.826354 0.000000 0.5790895 0.1345755 0.1211897 -9.99070 -9.98075 -9.97317 -9.96623 -9.95885 -9.92707 -9.92189 -9.92044 -9.92043 -9.92013 -9.91715 -9.91516 -9.91403 -9.21462 -9.19179 -9.18661 -7.03968 -7.02651 -7.02607 -7.01738 -7.01215 -7.00373 -7.00265 -6.99856 -6.99753 -1.00521 -0.99709 -0.85055 -0.83187 -0.83030 -0.78858 -0.77185 -0.72488 -0.69100 -0.67631 -0.67489 -0.63781 -0.58793 -0.57922 -0.56156 -0.52984 -0.52039 -0.51186 -0.47196 -0.45638 -0.44877 -0.43233 -0.41817 -0.41033 -0.40791 -0.40342 -0.39914 -0.38930 -0.37424 -0.36925 -0.35279 -0.34064 -0.33887 -0.33087 -0.32158 -0.31806 -0.31534 -0.31150 -0.30246 -0.29323 -0.28170 -0.27123 -0.26595 -0.23082 -0.22648 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5.91277 5.91423 8.83467 8.87992 8.89537 22.23202 22.32686 22.52096 22.54637 22.55312 22.57509 22.63477 22.64218 22.67958 22.70048 22.70705 22.78291 22.79176 41.50707 41.51122 217.74765 217.79859 217.82113 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 -100.73337 -100.71066 -100.70546 -18.81104 -18.80562 -9.99070 -9.98075 -9.97317 -9.96623 -9.95885 -9.92707 -9.92189 -9.92044 -9.92043 -9.92013 -9.91715 -9.91516 -9.91403 -9.21462 -9.19179 -9.18661 -7.03968 -7.02651 -7.02607 -7.01738 -7.01215 -7.00373 -7.00265 -6.99856 -6.99753 -1.00521 -0.99709 -0.85055 -0.83187 -0.83030 -0.78858 -0.77185 -0.72488 -0.69100 -0.67631 -0.67489 -0.63781 -0.58793 -0.57922 -0.56156 -0.52984 -0.52039 -0.51186 -0.47196 -0.45638 -0.44877 -0.43233 -0.41817 -0.41033 -0.40791 -0.40342 -0.39914 -0.38930 -0.37424 -0.36925 -0.35279 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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 0.97445 1.00969 1.08665 0.93129 1.80240 1.78999 1.79661 0.22701 0.22791 0.22763 0.92256 0.76615 0.84760 0.93388 0.67208 0.81640 0.74381 1.22404 0.97443 1.00964 1.09156 0.91634 1.79368 1.79227 1.80296 0.22754 0.22777 0.22715 0.81405 0.79507 0.92806 0.73795 0.71118 0.94633 0.74381 1.22405 0.97438 1.00970 1.09061 0.91575 1.79393 1.79228 1.80277 0.22757 0.22788 0.22709 0.81650 0.79397 0.92659 0.74724 0.72092 0.93584 1.13226 0.85947 0.94763 0.88676 1.12142 1.17218 1.18074 0.34994 0.35792 0.38470 1.13227 0.85946 0.94829 0.88770 1.13914 1.20380 1.12851 0.36881 0.40520 0.33462 1.17418 0.81410 0.71700 0.75097 0.87205 0.94179 0.89632 0.09470 0.33746 0.16861 1.17435 0.81399 0.75583 0.35879 0.88515 0.88639 0.83396 -0.08754 -0.26660 0.00536 1.17434 0.81399 0.75410 0.36579 0.87749 0.87098 0.85904 -0.06668 -0.14685 -0.08247 1.17433 0.81399 0.74808 0.53683 0.88220 0.91230 0.84353 0.15124 0.22857 0.21713 1.17431 0.81397 0.74684 0.53905 0.89388 0.91178 0.83671 0.12225 0.19559 0.15232 1.17434 0.81398 0.74925 0.53254 0.87925 0.88716 0.86874 0.11899 0.21778 0.21395 1.17434 0.81402 0.75071 0.53948 0.89629 0.88040 0.85560 0.14111 0.19672 0.11655 1.17426 0.81395 0.73843 0.65711 0.94656 0.81923 0.86735 0.11489 0.00471 0.17657 1.17428 0.81392 0.74195 0.65984 0.87989 0.84443 0.90141 0.09699 0.00287 0.18395 1.17428 0.81393 0.74166 0.66459 0.87606 0.83795 0.91279 0.10557 0.05226 0.15685 1.17429 0.81412 0.74526 0.52301 0.89291 0.87602 0.88577 0.08629 0.15129 0.22150 1.17431 0.81392 0.76936 0.23253 0.80490 0.92476 0.84606 0.02399 -0.13633 0.07487 1.17437 0.81394 0.77442 0.26266 0.80356 0.91454 0.84387 0.04024 -0.03277 0.02022 0.50926 0.25896 0.50899 0.25947 0.51389 0.22320 0.51182 0.22249 0.51471 0.22334 0.51706 0.23886 0.51703 0.25157 0.47152 0.16077 0.48138 0.15486 -0.4055 1.1185 -0.9310 1.5107 -140.1908 -121.9883 -115.0073 -17.7356 4.2005 -2.4697 -14.4620 3.7405 10.7215 -17.7356 4.2005 -2.4697 -18.9878 34.0078 -30.1191 -17.8902 18.0011 -67.0925 -26.0545 14.5026 -7.6205 35.0764 -8530.1178 -1620.8399 -806.5882 -926.4614 242.3363 -486.5386 -131.7823 195.0065 -142.1380 -1608.9143 -1337.7154 -388.2303 -80.3062 70.5452 -216.1572 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:12,16,6,11,9,10,8,7,15,14,13,18,17,3,2,1,5,4/E:(5,6)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s1s10;s2s9;s3s11;s12;s4s13s14;s5s15s16;s6;s6;s9;s10;s11;s12;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552135 0.000000 8.355292 10.541541 0.000000 3.060189 2.996516 10.220552 0.000000 8.217065 10.263388 2.990003 9.904760 0.000000 5.368723 5.338792 5.336639 5.787673 5.783443 0.000000 4.132409 4.116734 6.466808 4.260572 6.605332 1.527721 0.000000 5.669696 6.484019 4.117617 6.606876 4.256709 1.527433 2.575001 0.000000 4.620218 2.788399 7.778718 3.719921 7.755713 2.558007 1.416289 3.751191 0.000000 2.812187 4.626749 6.485296 3.763326 6.577373 2.561135 1.418318 3.092009 2.437894 0.000000 6.388741 7.780591 2.788620 7.731466 3.713750 2.555916 3.737668 1.416744 5.006178 4.023760 0.000000 5.768054 6.543682 4.620428 6.615920 3.754046 2.566733 3.115611 1.417547 4.069694 3.494366 2.433346 0.000000 1.836029 4.084233 7.788471 2.478254 7.693101 3.839734 2.433298 4.437357 2.784419 1.400102 5.405757 4.623086 0.000000 4.088460 1.810323 8.892269 2.422726 8.719791 3.854765 2.454557 4.928140 1.406895 2.816465 6.175972 5.079794 2.409023 0.000000 7.103441 8.905391 1.813276 8.697098 2.414590 3.852608 4.917526 2.453764 6.183233 5.031448 1.406873 2.807193 6.342164 7.290308 0.000000 6.554508 7.851114 4.107315 7.725914 2.478307 3.863672 4.467164 2.459324 5.456519 4.623243 2.814421 1.408527 5.693760 6.391956 2.432466 0.000000 2.780145 2.783275 8.936934 1.387514 8.729157 4.400775 2.873502 5.250109 2.463682 2.479990 6.385624 5.352721 1.419295 1.415393 7.399694 6.533005 0.000000 7.196180 8.958861 2.795227 8.715490 1.397901 4.386816 5.236360 2.859792 6.394228 5.304556 2.456377 2.455098 6.487804 7.405559 1.414523 1.417804 7.485406 0.000000 6.245418 5.207277 5.891035 6.216880 6.226611 1.107919 2.150762 2.165480 2.610527 3.448581 3.188118 2.945679 4.582342 4.014512 4.408933 4.240347 4.862963 4.854483 0.000000 5.629082 5.869940 5.204772 6.223920 6.213671 1.107778 2.162200 2.154439 3.171127 2.950689 2.609915 3.456147 4.224317 4.395084 4.014416 4.612858 4.862525 4.853795 1.768678 0.000000 5.714600 2.897827 8.064090 4.582508 8.066169 2.771155 2.183511 4.033179 1.094738 3.436462 5.281077 4.365612 3.878996 2.160636 6.477251 5.758692 3.443014 6.700800 2.364113 3.372637 0.000000 2.941480 5.720542 5.665645 4.643553 5.904996 2.778049 2.186360 2.865122 3.436406 1.093947 3.472516 3.355789 2.167209 3.910249 4.346009 4.257547 3.462331 4.702336 3.829348 2.998803 4.352739 0.000000 6.666838 8.046813 2.896324 8.025249 4.575328 2.769207 4.011696 2.185206 5.267267 4.314016 1.095375 3.434043 5.697615 6.453582 2.161414 3.909613 6.677087 3.438458 3.397844 2.361097 5.510628 3.753103 0.000000 5.549829 5.737514 5.715914 5.967578 4.641568 2.773906 2.893447 2.178139 3.526364 3.373743 3.429181 1.095536 4.276794 4.410297 3.902675 2.167964 4.770128 3.442295 2.970534 3.828787 3.804550 3.543724 4.346282 0.000000 6.933093 8.143925 4.972564 7.994516 2.732374 4.741721 5.154120 3.451486 5.989954 5.260367 3.912199 2.176360 6.159119 6.795429 3.428394 1.097780 6.905433 2.177606 5.030851 5.586024 6.283855 4.977341 5.007387 2.495986 0.000000 2.455101 3.990758 10.265069 0.994893 9.945332 6.219503 4.711258 6.901403 4.425971 3.926341 7.928450 6.896200 2.531644 3.252132 8.813777 7.901667 1.963627 8.821496 6.783280 6.606886 5.377054 4.630720 8.222139 6.329299 8.156471 0.000000 8.393517 10.346957 3.979448 9.981496 0.989538 6.235576 6.926595 4.725813 7.984307 6.884735 4.432079 3.940145 7.899096 8.871684 3.250865 2.541790 8.868575 1.979011 6.626301 6.798028 8.294341 6.288810 5.379892 4.655092 2.371898 10.019921 0.000000 0.5787482 0.1222597 0.1118217 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= 206 206 206 206 206 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 7895 LenP2D= 24966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.48D-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= 204 205 206 206 206 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2029.94340903726 -2029.97345334069 -0.030044303428 -2030.20865374254 -0.235200401850 -2030.21424839325 -0.005594650712 -2030.28598270022 -0.071734306967 -2030.28786855929 -0.001885859075 -2030.28811998993 -0.000251430632 -2030.28814942082 -0.000029430895 -2030.28815186113 -0.000002440310 -2030.28834894379 -0.000197082657 -2030.28834992998 -0.000000986197 -2030.28834970192 0.000000228063 -2030.28835007171 -0.000000369791 -2030.28835008541 -0.000000013697 -2030.28835008640 -0.000000000988 -2030.28835008655 -0.000000000150 -2030.28835008648 0.000000000070 -2030.28835008652 -0.000000000039 -2030.28835009 18 2.024388562577e+03 -7.904326354173e+03 2.295570962563e+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= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 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. -1.59550099e-01 4.40033927e-01 -3.66288984e-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 0.010251537 -0.041744842 -0.030659793 0.033296520 0.035397422 0.002159592 -0.032936323 -0.035423640 0.007877111 0.022282412 -0.008396048 -0.017643690 -0.020731131 0.003108904 -0.018008373 -0.000738476 0.001421517 0.016762066 0.000376308 0.004489737 0.005341223 0.001332664 -0.002274532 0.007149950 -0.003376994 0.001630602 0.003038023 -0.004320210 -0.003033217 0.000678856 0.002794215 -0.000005365 0.002036346 0.005418728 0.005706176 -0.001221394 -0.009003207 0.031214691 0.023855885 -0.024455032 -0.026023968 -0.001910966 0.022908594 0.025010175 -0.006217622 0.001510793 -0.000290991 0.001394215 -0.005238563 0.005325668 0.006312250 0.003041151 -0.001791216 0.003857855 0.003585815 -0.001693117 -0.003264135 -0.003049297 0.001028660 -0.003669561 -0.000496644 0.001332845 0.001392001 -0.000951686 -0.000728809 -0.000207075 0.000514034 -0.001477652 0.002195456 0.002427521 0.001855030 -0.000215579 -0.002123933 0.004440964 -0.005395002 -0.002151182 0.002736730 0.002844878 -0.000167615 -0.001815724 0.001517487 0.041744842 0.013187351 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2030.30835445090 -2030.30839867008 -0.000044219189 -2030.30839828605 0.000000384039 -2030.30839892678 -0.000000640738 -2030.30839895311 -0.000000026322 -2030.30839896228 -0.000000009170 -2030.30839896258 -0.000000000303 -2030.30839896256 0.000000000015 -2030.30839896257 -0.000000000005 -2030.30839896 9 2.023298083174e+03 -7.823925065049e+03 2.255863600512e+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= 402653184 MDV= 96116184 LenX= 96116184 LenY= 96066459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.733076 -100.711851 -100.704869 -18.815505 -18.810641 -10.003493 -9.991372 -9.988043 -9.981649 -9.972302 -9.941595 -9.934932 -9.933548 -9.932812 -9.930118 -9.927886 -9.926889 -9.924124 -9.211867 -9.190666 -9.183719 -7.037390 -7.024268 -7.023477 -7.016861 -7.009811 -7.002656 -7.001940 -6.995755 -6.995058 -1.000375 -0.991190 -0.834292 -0.815650 -0.807285 -0.778784 -0.765945 -0.728074 -0.696279 -0.683418 -0.679470 -0.642748 -0.585941 -0.580639 -0.565980 -0.534391 -0.521865 -0.513337 -0.472170 -0.456551 -0.448906 -0.425555 -0.420614 -0.412611 -0.404451 -0.400577 -0.394593 -0.388575 -0.377764 -0.371520 -0.353265 -0.342993 -0.339023 -0.328479 -0.327080 -0.317156 -0.315232 -0.310311 -0.302326 -0.293231 -0.284137 -0.273229 -0.266864 -0.236474 -0.235041 -0.217387 -0.206355 -0.067107 -0.059170 -0.056640 -0.052806 -0.043360 -0.019944 -0.006062 0.020357 0.037699 0.070898 0.076371 0.090430 0.095027 0.103786 0.117319 0.127362 0.137879 0.144294 0.150555 0.157870 0.162977 0.174446 0.184354 0.208091 0.213322 0.221513 0.230428 0.244936 0.257682 0.261500 0.270611 0.284711 0.300565 0.302647 0.314226 0.316158 0.325080 0.329960 0.335041 0.343221 0.346047 0.354338 0.361702 0.369749 0.371812 0.374041 0.376505 0.385559 0.391688 0.394867 0.400113 0.408457 0.414998 0.433464 0.447487 0.452101 0.464740 0.478408 0.491033 0.492484 0.509258 0.514716 0.524854 0.535870 0.549434 0.561400 0.594291 0.610086 0.619677 0.630328 0.639032 0.645410 0.650750 0.660509 0.665154 0.674514 0.687093 0.706898 0.723280 0.731056 0.735078 0.742592 0.759275 0.784958 0.787831 0.799870 0.819351 0.828082 0.848715 0.883587 0.895621 0.919819 0.930668 0.937858 0.959880 0.974269 0.984688 1.013496 1.025761 1.041531 1.052764 1.074626 1.079713 1.109823 1.134804 1.149762 1.162072 1.181455 1.318992 1.330349 1.365854 1.392618 1.428206 1.708795 1.714526 5.848506 5.871055 5.877475 5.881888 5.896300 5.903857 5.908602 5.911336 5.911927 8.774016 8.821322 8.841359 22.220530 22.313032 22.511797 22.529601 22.534737 22.562341 22.620007 22.621521 22.665526 22.678089 22.692657 22.761013 22.765625 41.499949 41.502308 217.670889 217.724342 217.751266 137.016903 137.016903 137.016910 29.116461 29.116693 15.955501 15.956402 15.955309 15.955437 15.955466 15.955674 15.953567 15.953942 15.955666 15.954694 15.954016 15.955790 15.954621 21.398432 21.398382 21.398336 20.479839 20.496779 20.498459 20.478790 20.478871 20.497854 20.498411 20.497736 20.498297 2.561832 2.578349 1.950023 1.878001 2.538075 2.220696 2.350585 1.890807 1.830894 2.104470 2.064545 1.703179 1.584529 1.755445 1.755864 1.880877 1.625112 1.525696 1.366841 1.339296 1.669807 1.709253 1.603394 1.398356 1.785377 1.320451 1.668448 1.273970 1.356624 1.660060 1.694823 1.786056 1.653945 1.855692 2.068442 1.856692 1.898530 1.849060 2.364097 1.736539 1.845194 2.447131 2.427368 1.666231 1.591469 1.846243 1.790530 1.508404 2.551340 1.651383 1.701690 1.777990 2.641704 2.719426 1.524543 1.787906 1.818633 1.730824 1.440222 1.380407 1.266377 1.447625 1.467437 1.863436 1.605798 1.413802 2.070580 1.451637 1.544298 1.147364 1.238292 1.155674 1.204649 1.589852 1.600934 1.348217 1.251615 1.394941 1.557594 1.763045 1.494481 1.756432 1.604654 1.644269 1.758600 1.933077 1.885573 1.527894 1.911230 2.085487 1.898966 2.052624 2.056286 2.340520 2.076529 1.800222 1.762919 1.920502 2.065956 1.819840 1.965342 1.913603 1.874121 1.993186 2.610088 2.180308 2.204932 2.371158 2.209226 2.011559 2.688253 2.084315 3.020539 2.949715 2.901559 2.460553 3.075312 2.872388 2.640374 2.812709 2.923761 2.824594 2.792586 3.160712 2.591816 2.673953 2.915522 2.592445 2.795560 2.622505 2.496660 2.628667 2.547553 2.689562 2.669438 3.008250 2.846536 2.904197 2.890571 2.885954 2.770927 2.960203 2.924593 3.037385 2.996721 2.900908 3.103726 2.910381 2.917374 3.051317 3.022686 3.199776 3.671294 3.574653 2.731919 2.869386 2.946240 2.792345 3.019288 2.927054 5.064387 5.064614 16.516489 16.517081 16.517778 16.574721 16.516594 16.569299 16.529141 16.513858 16.573518 34.846903 34.866937 34.890268 57.408833 57.404844 57.412787 57.410082 57.406696 57.409225 57.396806 57.396827 57.390050 57.398676 57.395682 57.381939 57.385056 105.845727 105.845682 561.900944 561.939602 561.984875 2.023298083174D+03 PT2145.700S 2018-02-23T03:31:33.000+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 -0.000172 0.036163 0.029109 -0.393024 -0.407803 -0.767173 0.640319 0.580267 -0.508188 -0.386697 -0.455981 -0.365226 -0.313051 -0.299525 -0.335931 -0.370472 0.471630 0.384948 0.231781 0.231539 0.262905 0.265691 0.261948 0.244079 0.231394 0.367710 0.363763 0.00000 -10.00349 -9.99137 -9.98804 -9.98165 -9.97230 -9.94159 -9.93493 -9.93355 -9.93281 -9.93012 -9.92789 -9.92689 -9.92412 -9.21187 -9.19067 -9.18372 -7.03739 -7.02427 -7.02348 -7.01686 -7.00981 -7.00266 -7.00194 -6.99576 -6.99506 -1.00038 -0.99119 -0.83429 -0.81565 -0.80728 -0.77878 -0.76595 -0.72807 -0.69628 -0.68342 -0.67947 -0.64275 -0.58594 -0.58064 -0.56598 -0.53439 -0.52187 -0.51334 -0.47217 -0.45655 -0.44891 -0.42555 -0.42061 -0.41261 -0.40445 -0.40058 -0.39459 -0.38857 -0.37776 -0.37152 -0.35326 -0.34299 -0.33902 -0.32848 -0.32708 -0.31716 -0.31523 -0.31031 -0.30233 -0.29323 -0.28414 -0.27323 -0.26686 -0.23647 -0.23504 -0.21739 -0.20635 -0.06711 -0.05917 -0.05664 -0.05281 -0.04336 -0.01994 -0.00606 0.02036 0.03770 0.07090 0.07637 0.09043 0.09503 0.10379 0.11732 0.12736 0.13788 0.14429 0.15055 0.15787 0.16298 0.17445 0.18435 0.20809 0.21332 0.22151 0.23043 0.24494 0.25768 0.26150 0.27061 0.28471 0.30057 0.30265 0.31423 0.31616 0.32508 0.32996 0.33504 0.34322 0.34605 0.35434 0.36170 0.36975 0.37181 0.37404 0.37651 0.38556 0.39169 0.39487 0.40011 0.40846 0.41500 0.43346 0.44749 0.45210 0.46474 0.47841 0.49103 0.49248 0.50926 0.51472 0.52485 0.53587 0.54943 0.56140 0.59429 0.61009 0.61968 0.63033 0.63903 0.64541 0.65075 0.66051 0.66515 0.67451 0.68709 0.70690 0.72328 0.73106 0.73508 0.74259 0.75927 0.78496 0.78783 0.79987 0.81935 0.82808 0.84871 0.88359 0.89562 0.91982 0.93067 0.93786 0.95988 0.97427 0.98469 1.01350 1.02576 1.04153 1.05276 1.07463 1.07971 1.10982 1.13480 1.14976 1.16207 1.18145 1.31899 1.33035 1.36585 1.39262 1.42821 1.70880 1.71453 5.84851 5.87105 5.87747 5.88189 5.89630 5.90386 5.90860 5.91134 5.91193 8.77402 8.82132 8.84136 22.22053 22.31303 22.51180 22.52960 22.53474 22.56234 22.62001 22.62152 22.66553 22.67809 22.69266 22.76101 22.76563 41.49995 41.50231 217.67089 217.72434 217.75127 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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-0.51819 -0.22683 -0.00204 -0.13046 -0.04092 0.15648 0.79038 0.12830 -0.00553 -0.63531 -0.15704 -1.19413 0.94562 0.23404 -0.28619 -0.33308 -0.05175 -0.17488 0.42262 0.16841 -0.38346 -0.19778 0.22494 0.14789 -0.17585 -0.35959 -0.24774 -0.31416 -0.46262 0.41403 0.33135 -0.17550 0.18785 -0.04397 -0.00098 0.01415 0.34089 -0.06848 -0.00024 -0.00005 -0.00027 -0.00304 0.00057 0.01374 0.01043 0.03785 -0.03372 -0.01696 -0.08699 0.00856 -0.01058 0.00624 -0.02641 0.00089 -0.00275 0.04897 0.00400 0.05592 -0.02782 0.03031 0.02482 -0.00795 -0.01174 0.00170 -0.00641 -0.00342 -0.01727 0.00137 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 0.97483 1.01006 1.08810 0.93633 1.80201 1.79169 1.79356 0.22735 0.22840 0.22828 0.91362 0.77986 0.80356 0.95166 0.76254 0.79613 0.74384 1.22401 0.97477 1.01003 1.09267 0.92331 1.79191 1.79304 1.80233 0.22807 0.22820 0.22747 0.78632 0.79858 0.91684 0.74614 0.77460 0.94985 0.74384 1.22401 0.97470 1.01013 1.09130 0.92273 1.79208 1.79391 1.80138 0.22812 0.22826 0.22748 0.78775 0.80817 0.90548 0.75416 0.80043 0.92886 1.13231 0.85941 0.95172 0.89391 1.10567 1.18877 1.16066 0.35428 0.37314 0.36429 1.13231 0.85942 0.95119 0.89550 1.12134 1.22947 1.10234 0.37277 0.43241 0.30883 1.17421 0.81411 0.71829 0.74148 0.85663 0.94476 0.89511 0.09347 0.30961 0.17118 1.17439 0.81402 0.75452 0.38663 0.88547 0.86005 0.83787 -0.09426 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0.51237 0.26269 0.47315 0.16091 0.48322 0.15401 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 -0.055823 -0.011974 -0.022805 -0.384148 -0.405583 -0.718853 0.575097 0.540629 -0.486088 -0.391140 -0.452277 -0.362780 -0.242705 -0.241955 -0.266986 -0.351161 0.445322 0.362403 0.234880 0.236563 0.264090 0.274095 0.261036 0.246508 0.224943 0.365936 0.362776 0.00000 -2.24616716e-01 4.80866370e-01 -4.64797964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5709 1.2222 -1.1814 1.7932 -148.6124 -124.7808 -114.0065 -16.8319 5.8617 -2.4313 -19.4791 4.3524 15.1267 -16.8319 5.8617 -2.4313 -20.3616 21.1370 -48.2531 -17.2485 14.4400 -85.2172 -31.4011 12.7383 -13.2107 29.8003 -9711.6516 -1424.5250 -1015.8685 -979.9766 319.7066 -532.4182 -166.6557 250.1659 -180.7176 -1743.8776 -1494.6653 -388.8356 -91.3296 85.1363 -224.2328 0 -2030.308399 5.153E-9 1.203E-5 -14.4822612,3.2358947,11.2463665,-12.5140774,4.3580124,-1.8076296 C01 [X(C13H9Cl3O2)] -0.2246167 0.4808664 -0.464798 @ -0.000005410 0.000020295 0.000007080 0.000009702 0.000005142 0.000013440 -0.000017917 -0.000015062 -0.000002937 0.000025528 0.000009084 -0.000005455 -0.000006963 -0.000001967 -0.000002796 -0.000000971 -0.000003814 0.000007979 0.000006632 -0.000010571 -0.000009388 -0.000004774 0.000006612 -0.000014416 0.000009257 0.000010715 0.000014624 -0.000004144 -0.000001163 0.000000053 -0.000010048 -0.000016438 0.000008477 -0.000002812 -0.000001932 0.000005162 0.000021758 -0.000008143 -0.000020843 -0.000023734 -0.000026180 -0.000003544 0.000027978 0.000034233 -0.000028777 0.000001159 0.000012059 -0.000006354 -0.000033040 -0.000000795 0.000022365 0.000000583 -0.000001893 0.000008217 -0.000004145 -0.000010432 0.000005937 0.000000274 -0.000009587 -0.000001780 -0.000001742 -0.000010829 0.000006747 0.000002541 0.000002100 -0.000004556 -0.000003352 -0.000003217 -0.000009518 -0.000000814 0.000003824 0.000006006 0.000004442 0.000007747 0.000007355 0.000000469 -0.000003835 -0.000008595 0.000009544 0.000014046 0.000005517 294.4968999999998 AuxInfo=1/0/N:12,16,6,11,9,10,8,7,15,14,13,18,17,3,2,1,5,4/E:(5,6)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s1s10;s2s9;s3s11;s12;s4s13s14;s5s15s16;s6;s6;s9;s10;s11;s12;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000257460 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:12,16,6,11,9,10,8,7,15,14,13,18,17,3,2,1,5,4/E:(5,6)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s1s10;s2s9;s3s11;s12;s4s13s14;s5s15s16;s6;s6;s9;s10;s11;s12;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17581.inp" -scrdir="/scratch/" chk=000257460-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 000257460 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| 0.000112 0.000034 0.040364 0.015736 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.840115e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.4549588953 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:12,16,6,11,9,10,8,7,15,14,13,18,17,3,2,1,5,4/E:(5,6)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s1s10;s2s9;s3s11;s12;s4s13s14;s5s15s16;s6;s6;s9;s10;s11;s12;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552135 0.000000 8.355292 10.541541 0.000000 3.060188 2.996516 10.220552 0.000000 8.217065 10.263388 2.990003 9.904759 0.000000 5.368724 5.338792 5.336639 5.787673 5.783443 0.000000 4.132410 4.116734 6.466808 4.260571 6.605332 1.527721 0.000000 5.669696 6.484019 4.117617 6.606875 4.256709 1.527433 2.575001 0.000000 4.620219 2.788400 7.778718 3.719921 7.755712 2.558007 1.416289 3.751191 0.000000 2.812187 4.626749 6.485296 3.763326 6.577373 2.561135 1.418319 3.092009 2.437894 0.000000 6.388742 7.780591 2.788620 7.731466 3.713751 2.555916 3.737668 1.416743 5.006177 4.023760 0.000000 5.768055 6.543682 4.620428 6.615920 3.754046 2.566733 3.115611 1.417547 4.069694 3.494366 2.433346 0.000000 1.836029 4.084233 7.788471 2.478254 7.693100 3.839734 2.433297 4.437357 2.784420 1.400101 5.405757 4.623086 0.000000 4.088461 1.810322 8.892269 2.422726 8.719792 3.854765 2.454557 4.928141 1.406895 2.816466 6.175972 5.079795 2.409023 0.000000 7.103440 8.905392 1.813276 8.697097 2.414590 3.852608 4.917527 2.453764 6.183233 5.031448 1.406873 2.807193 6.342163 7.290308 0.000000 6.554508 7.851114 4.107316 7.725913 2.478307 3.863672 4.467165 2.459325 5.456519 4.623243 2.814421 1.408527 5.693760 6.391956 2.432466 0.000000 2.780145 2.783275 8.936934 1.387514 8.729157 4.400775 2.873502 5.250109 2.463683 2.479990 6.385624 5.352721 1.419295 1.415394 7.399693 6.533005 0.000000 7.196180 8.958861 2.795227 8.715490 1.397901 4.386816 5.236361 2.859793 6.394228 5.304557 2.456377 2.455097 6.487804 7.405560 1.414523 1.417804 7.485406 0.000000 6.245419 5.207277 5.891035 6.216880 6.226611 1.107919 2.150763 2.165480 2.610527 3.448581 3.188117 2.945679 4.582341 4.014513 4.408933 4.240347 4.862963 4.854483 0.000000 5.629082 5.869940 5.204771 6.223920 6.213670 1.107777 2.162201 2.154438 3.171127 2.950689 2.609915 3.456147 4.224317 4.395084 4.014416 4.612858 4.862525 4.853795 1.768678 0.000000 5.714601 2.897827 8.064091 4.582508 8.066169 2.771155 2.183511 4.033179 1.094737 3.436462 5.281077 4.365613 3.878996 2.160636 6.477251 5.758692 3.443014 6.700801 2.364114 3.372637 0.000000 2.941481 5.720542 5.665645 4.643552 5.904996 2.778049 2.186361 2.865122 3.436406 1.093947 3.472516 3.355789 2.167209 3.910249 4.346009 4.257547 3.462331 4.702337 3.829349 2.998803 4.352739 0.000000 6.666838 8.046813 2.896324 8.025248 4.575328 2.769206 4.011696 2.185205 5.267266 4.314016 1.095375 3.434043 5.697614 6.453582 2.161414 3.909613 6.677087 3.438458 3.397843 2.361096 5.510628 3.753103 0.000000 5.549830 5.737514 5.715913 5.967578 4.641568 2.773906 2.893447 2.178139 3.526364 3.373743 3.429181 1.095536 4.276794 4.410298 3.902675 2.167964 4.770129 3.442295 2.970533 3.828787 3.804551 3.543724 4.346281 0.000000 6.933094 8.143926 4.972564 7.994516 2.732374 4.741722 5.154121 3.451486 5.989954 5.260367 3.912199 2.176360 6.159119 6.795429 3.428394 1.097780 6.905433 2.177606 5.030852 5.586024 6.283856 4.977341 5.007387 2.495986 0.000000 2.455102 3.990757 10.265069 0.994893 9.945332 6.219503 4.711257 6.901403 4.425972 3.926340 7.928450 6.896200 2.531645 3.252133 8.813777 7.901667 1.963627 8.821497 6.783280 6.606886 5.377054 4.630720 8.222138 6.329299 8.156471 0.000000 8.393517 10.346957 3.979448 9.981496 0.989538 6.235576 6.926595 4.725813 7.984307 6.884735 4.432079 3.940145 7.899096 8.871684 3.250865 2.541791 8.868575 1.979011 6.626301 6.798028 8.294342 6.288810 5.379891 4.655093 2.371899 10.019922 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:12,16,6,11,9,10,8,7,15,14,13,18,17,3,2,1,5,4/E:(5,6)(10,11)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27ClClClOOCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;s6;s6;s7;s7;s8;s8;s1s10;s2s9;s3s11;s12;s4s13s14;s5s15s16;s6;s6;s9;s10;s11;s12;s16;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5787481 0.1222597 0.1118217 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= 7895 LenP2D= 24966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 4.48D-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= 204 204 205 206 206 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2030.00107314210 -2030.01083999768 -0.009766855580 -2030.23966401592 -0.228824018243 -2030.23483166063 0.004832355296 -2030.30642998301 -0.071598322383 -2030.30794028843 -0.001510305421 -2030.30820633746 -0.000266049025 -2030.30824297326 -0.000036635799 -2030.30824543378 -0.000002460519 -2030.30838237284 -0.000136939062 -2030.30838227123 0.000000101611 -2030.30838243115 -0.000000159920 -2030.30838271247 -0.000000281321 -2030.30838273194 -0.000000019470 -2030.30838273279 -0.000000000854 -2030.30838273284 -0.000000000050 -2030.30838273290 -0.000000000063 -2030.30838273288 0.000000000022 -2030.30838273 18 2.023297882909e+03 -7.823924516704e+03 2.255863292167e+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= 402653184 MDV= 96115824 LenX= 96115824 LenY= 96066099 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= 402652688 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= 4.90D+02 8.01D+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= 1.13D+02 1.88D+00. 81 vectors produced by pass 2 Test12= 1.33D-14 1.19D-09 XBig12= 5.83D-01 1.02D-01. 81 vectors produced by pass 3 Test12= 1.33D-14 1.19D-09 XBig12= 9.16D-04 3.27D-03. 73 vectors produced by pass 4 Test12= 1.33D-14 1.19D-09 XBig12= 2.00D-07 4.46D-05. 18 vectors produced by pass 5 Test12= 1.33D-14 1.19D-09 XBig12= 2.25D-11 4.99D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.19D-09 XBig12= 5.33D-15 7.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.633 -23.075 155.428 15.720 3.689 128.007 441.880 -60.591 299.884 46.692 10.276 247.097 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1653.400S 2018-02-23T03:38:35.000+01:00 -100.73309 -100.71185 -100.70488 -18.81551 -18.81064 -10.00350 -9.99138 -9.98804 -9.98165 -9.97231 -9.94160 -9.93493 -9.93355 -9.93282 -9.93013 -9.92789 -9.92689 -9.92413 -9.21188 -9.19066 -9.18372 -7.03740 -7.02428 -7.02349 -7.01686 -7.00982 -7.00265 -7.00194 -6.99576 -6.99506 -1.00037 -0.99119 -0.83429 -0.81565 -0.80729 -0.77878 -0.76595 -0.72807 -0.69628 -0.68342 -0.67947 -0.64275 -0.58594 -0.58064 -0.56598 -0.53439 -0.52186 -0.51334 -0.47217 -0.45655 -0.44891 -0.42556 -0.42061 -0.41261 -0.40446 -0.40058 -0.39459 -0.38858 -0.37777 -0.37152 -0.35327 -0.34299 -0.33903 -0.32848 -0.32708 -0.31716 -0.31523 -0.31031 -0.30233 -0.29323 -0.28414 -0.27322 -0.26687 -0.23648 -0.23504 -0.21739 -0.20635 -0.06711 -0.05917 -0.05664 -0.05281 -0.04336 -0.01995 -0.00607 0.02035 0.03770 0.07090 0.07637 0.09042 0.09503 0.10379 0.11732 0.12736 0.13788 0.14430 0.15055 0.15787 0.16297 0.17444 0.18436 0.20808 0.21330 0.22150 0.23042 0.24489 0.25765 0.26149 0.27056 0.28471 0.30055 0.30262 0.31422 0.31616 0.32505 0.32995 0.33503 0.34323 0.34602 0.35434 0.36170 0.36971 0.37181 0.37404 0.37649 0.38556 0.39167 0.39486 0.40011 0.40845 0.41501 0.43345 0.44748 0.45208 0.46474 0.47839 0.49103 0.49246 0.50928 0.51473 0.52487 0.53587 0.54941 0.56140 0.59429 0.61008 0.61966 0.63033 0.63900 0.64541 0.65077 0.66053 0.66517 0.67449 0.68710 0.70690 0.72326 0.73106 0.73509 0.74260 0.75930 0.78495 0.78783 0.79986 0.81935 0.82806 0.84870 0.88355 0.89562 0.91984 0.93068 0.93787 0.95986 0.97427 0.98469 1.01348 1.02572 1.04153 1.05277 1.07462 1.07968 1.10980 1.13479 1.14974 1.16204 1.18144 1.31897 1.33034 1.36585 1.39261 1.42818 1.70879 1.71455 5.84852 5.87107 5.87746 5.88187 5.89633 5.90390 5.90865 5.91133 5.91192 8.77401 8.82130 8.84136 22.22053 22.31303 22.51179 22.52960 22.53474 22.56233 22.62000 22.62152 22.66552 22.67809 22.69265 22.76101 22.76562 41.49995 41.50230 217.67089 217.72433 217.75127 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 -0.055803 -0.011886 -0.022765 -0.384158 -0.405567 -0.718832 0.574844 0.540735 -0.486025 -0.391006 -0.452233 -0.362874 -0.242656 -0.242058 -0.267128 -0.351173 0.445313 0.362430 0.234874 0.236584 0.264079 0.274054 0.261043 0.246534 0.224950 0.365944 0.362778 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 -0.055803 -0.011886 -0.022765 -0.018213 -0.042789 -0.247374 0.574844 0.540735 -0.221945 -0.116952 -0.191190 -0.116341 -0.242656 -0.242058 -0.267128 -0.126223 0.445313 0.362430 0.00000 -1.33875953e-01 -1.14986380e-01 6.82982323e-01 2.54633495e+02 -2.30753529e+01 1.55427989e+02 1.57195125e+01 3.68889620e+00 1.28006679e+02 -4.1344 -3.6119 -0.0027 -0.0017 0.0004 1.1989 13.2296 14.6308 39.6719 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 13.0022 14.5703 39.6671 100.3414 119.2303 140.3419 156.3936 166.3500 198.2160 203.7857 222.1382 260.0913 285.8116 325.1294 339.3348 347.1351 352.4059 378.3098 402.0701 438.0244 439.7990 475.8931 491.6220 495.4289 520.2329 550.9641 569.3034 630.1634 680.6032 712.7939 713.4285 741.8617 762.9295 776.8681 804.0567 855.2592 869.1015 887.2596 893.5621 912.6112 935.7638 960.0083 1032.2732 1048.9162 1117.0184 1145.0894 1162.1626 1184.9358 1196.4611 1213.9299 1236.5721 1263.5232 1284.4590 1292.7664 1306.5593 1386.3529 1388.4692 1401.5382 1406.6621 1461.1685 1477.5972 1499.3878 1569.0018 1581.4860 1609.8426 1622.7295 2978.0257 3024.0887 3116.3009 3145.3463 3149.4678 3154.7698 3162.2707 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