Gaussian 09 GINC-KIMIK2023 CBGUSER 000030859 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 346.12566099999987 0 1 AuxInfo=1/0/N:17,18,19,10,11,13,16,12,15,9,14,1,2,7,8,6,5,3,4/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,17.4,18.1/rA:34ClClS1SP4OOOC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s8;s1s9;s9;s4;s2s13s14;s12s14;s10;s11;s4;s10;s10;s11;s11;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14103.inp" -scrdir="/scratch/" chk=000030859.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030859 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 35 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 16 17 17 17 18 18 18 19 19 19 12 15 5 14 19 6 7 8 9 10 11 12 13 17 20 21 18 22 23 16 15 24 15 16 25 26 27 28 29 30 31 32 33 34 1.7253 1.7303 1.9503 1.792 1.8131 1.6212 1.6286 1.6271 1.3689 1.4177 1.4174 1.392 1.3921 1.5139 1.0941 1.0938 1.5137 1.0944 1.0936 1.3949 1.3949 1.0839 1.3948 1.3949 1.0881 1.095 1.0935 1.0951 1.0936 1.0951 1.0951 1.0934 1.0933 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 14 3 3 3 6 6 7 5 5 5 6 6 12 7 7 7 17 17 20 8 8 8 18 18 22 1 1 9 9 9 15 4 4 15 2 2 13 12 12 14 10 10 10 26 26 27 11 11 11 29 29 30 4 4 4 32 32 33 4 5 5 5 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 7 8 7 8 8 9 10 11 12 13 13 17 20 21 20 21 21 18 22 23 22 23 23 9 16 16 15 24 24 15 16 16 13 14 14 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 101.4316 116.9554 115.8913 117.3029 101.0453 102.0455 100.9373 126.4864 119.848 119.7946 121.047 118.5508 120.4022 109.0069 109.5072 109.618 109.9486 109.9365 108.8115 109.0103 109.2922 109.8101 110.3396 109.4088 108.9688 121.1337 119.0664 119.7999 119.8013 121.6426 118.5538 122.7924 117.2029 120.0047 117.403 122.6029 119.9941 119.9978 119.2272 120.7715 110.6083 110.9439 110.6097 108.8396 106.8864 108.8398 110.9582 110.5986 110.604 108.8518 108.8362 106.8783 110.4155 109.0338 110.981 108.548 109.4696 108.3314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 14 3 7 8 3 6 8 3 6 7 5 5 5 5 5 5 5 5 6 6 13 13 6 6 12 12 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 1 1 9 9 9 9 24 24 4 4 16 16 4 4 15 15 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 19 19 19 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 16 15 16 32 33 34 9 9 9 10 10 10 11 11 11 12 13 17 20 21 18 22 23 1 16 1 16 15 24 15 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 25 14 25 2 14 2 14 2 13 2 13 12 25 12 25 120.0037 -59.9896 -54.1383 -173.3117 67.438 -53.2451 179.9994 76.1529 -67.452 60.0025 164.7336 -50.8176 -179.998 76.0707 149.9815 -29.9952 -179.9976 -59.6759 59.6282 -179.9988 -59.3279 60.1538 0.0034 -179.9778 179.9797 -0.0015 179.9838 -0.5788 0.0069 179.4443 59.0826 179.9684 -59.1447 -60.967 59.9188 -179.1942 179.2606 -59.8536 61.0333 -179.9739 -59.0696 59.1379 59.9998 -179.0959 -60.8883 -59.8787 61.0256 179.2331 -179.9887 0.6816 -0.0071 -179.3368 179.986 -0.0038 0.5313 -179.4585 0.0129 -179.9979 -179.994 -0.0048 -179.9963 -0.6771 0.0102 179.3294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 204 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 34 34 34 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= 13530 NPrTT= 63985 LenC2= 11021 LenP2D= 31885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 3.44D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00355 0.00427 0.00583 0.00589 0.01364 0.01483 0.01614 0.02039 0.02097 0.02158 0.02165 0.02178 0.02184 0.02195 0.02240 0.02410 0.02837 0.02911 0.05261 0.05604 0.05653 0.05683 0.05694 0.05709 0.05852 0.05856 0.09681 0.10584 0.11116 0.11274 0.11709 0.13020 0.13231 0.13501 0.13542 0.15709 0.15973 0.15990 0.16000 0.16001 0.16005 0.16006 0.16090 0.16141 0.16599 0.16788 0.17125 0.20435 0.20996 0.21756 0.21973 0.22552 0.23456 0.24540 0.24654 0.24891 0.24979 0.24992 0.25199 0.25678 0.26376 0.27426 0.28104 0.30977 0.31333 0.31978 0.32839 0.34230 0.34233 0.34236 0.34296 0.34328 0.34359 0.34387 0.34398 0.34407 0.34432 0.34489 0.34521 0.34798 0.34970 0.35717 0.38961 0.41416 0.42790 0.42935 0.43693 0.44483 0.45099 0.46268 0.46622 0.47613 0.48189 0.49137 0.52756 RFO step: Lambda=-1.53006286D-08. 1 2 0.00074114 0.00000029 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 3.42425 3.44009 3.89019 3.45006 3.54925 3.33311 3.24195 3.25267 2.65521 2.83816 2.83289 2.66817 2.67250 2.88038 2.08881 2.09153 2.88192 2.08873 2.09196 2.65763 2.64860 2.06695 2.68302 2.67764 2.06376 2.08401 2.08944 2.08451 2.08950 2.08470 2.08428 2.08076 2.08040 2.08082 1.77233 2.06378 2.07711 2.06060 1.70648 1.71990 1.76665 2.12412 2.05677 2.07707 2.09838 2.10566 2.07652 1.84792 1.88733 1.89607 1.95892 1.95940 1.91095 1.85326 1.88400 1.90104 1.95349 1.95778 1.91140 2.09258 2.07658 2.11402 2.08591 2.07804 2.11924 2.07485 2.15716 2.05118 2.06125 2.08760 2.13433 2.10435 2.06825 2.11057 1.93212 1.91232 1.93478 1.89352 1.89629 1.89391 1.91176 1.93624 1.93329 1.89219 1.89174 1.89759 1.93548 1.82953 1.93718 1.90871 1.94108 1.90835 3.12609 -0.01605 -1.07286 -3.13081 1.09399 -0.79733 -3.04834 1.44314 -0.91460 1.32733 3.07905 -0.75254 -2.99516 1.54716 2.02455 -1.19558 3.08337 -1.09708 0.97547 2.88504 -1.30062 0.77335 -0.07224 3.06540 -3.13660 0.00105 -3.07384 0.06519 -0.00982 3.12922 1.04618 3.13383 -1.05955 -1.00930 1.07836 -3.11503 3.11247 -1.08306 1.00674 3.10542 -1.08954 1.01958 1.05362 -3.14134 -1.03221 -1.10302 0.98521 3.09433 -3.13764 -0.00113 0.00786 -3.13881 -3.13730 0.01008 0.00691 -3.12890 0.00408 3.13980 -3.13699 -0.00128 3.13447 -0.00191 -0.00766 3.13914 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 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 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00003 -0.00001 0.00024 0.00023 0.00024 -0.00043 -0.00034 -0.00036 -0.00024 -0.00022 -0.00022 -0.00006 -0.00018 -0.00014 0.00029 0.00025 -0.00029 -0.00028 -0.00030 0.00051 0.00051 0.00051 0.00001 -0.00005 0.00004 -0.00001 0.00006 0.00003 0.00002 -0.00001 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 0.00011 0.00011 0.00010 0.00009 0.00008 0.00007 0.00010 0.00010 0.00009 -0.00005 -0.00006 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00000 0.00000 -0.00005 0.00002 0.00002 -0.00002 0.00003 -0.00024 0.00016 0.00015 0.00012 0.00001 0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00006 -0.00008 -0.00002 0.00003 0.00004 -0.00001 0.00005 -0.00005 -0.00009 -0.00004 -0.00004 0.00008 0.00002 -0.00001 0.00004 -0.00001 -0.00003 0.00000 -0.00002 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00004 -0.00006 0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00000 0.00003 0.00005 0.00003 0.00003 0.00004 0.00006 0.00004 -0.00084 -0.00079 -0.00080 -0.00048 -0.00042 -0.00037 -0.00019 -0.00029 -0.00032 0.00010 0.00005 -0.00051 -0.00052 -0.00051 0.00074 0.00075 0.00077 0.00008 0.00002 0.00013 0.00008 0.00001 0.00007 -0.00005 0.00001 -0.00008 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00004 -0.00003 -0.00002 0.00017 0.00017 0.00015 0.00013 0.00013 0.00012 0.00013 0.00012 0.00011 -0.00010 -0.00003 -0.00004 0.00003 -0.00001 -0.00002 -0.00007 -0.00008 0.00005 0.00006 0.00005 0.00005 -0.00003 -0.00010 -0.00002 -0.00009 3.42420 3.44011 3.89021 3.45005 3.54928 3.33287 3.24210 3.25282 2.65533 2.83817 2.83291 2.66816 2.67246 2.88039 2.08881 2.09153 2.88193 2.08873 2.09196 2.65762 2.64862 2.06693 2.68300 2.67766 2.06376 2.08401 2.08944 2.08451 2.08950 2.08470 2.08427 2.08077 2.08040 2.08081 1.77231 2.06384 2.07703 2.06057 1.70651 1.71994 1.76664 2.12417 2.05672 2.07697 2.09834 2.10562 2.07660 1.84794 1.88731 1.89610 1.95892 1.95937 1.91094 1.85324 1.88403 1.90102 1.95350 1.95777 1.91140 2.09260 2.07660 2.11398 2.08585 2.07808 2.11925 2.07484 2.15716 2.05118 2.06125 2.08757 2.13435 2.10434 2.06828 2.11055 1.93211 1.91234 1.93477 1.89351 1.89629 1.89391 1.91178 1.93621 1.93330 1.89219 1.89174 1.89759 1.93548 1.82952 1.93712 1.90870 1.94111 1.90840 3.12612 -0.01602 -1.07282 -3.13075 1.09403 -0.79817 -3.04913 1.44234 -0.91507 1.32691 3.07867 -0.75273 -2.99544 1.54683 2.02466 -1.19553 3.08286 -1.09760 0.97496 2.88578 -1.29987 0.77412 -0.07217 3.06543 -3.13647 0.00113 -3.07384 0.06526 -0.00987 3.12923 1.04610 3.13376 -1.05962 -1.00936 1.07830 -3.11508 3.11243 -1.08309 1.00672 3.10558 -1.08938 1.01973 1.05376 -3.14120 -1.03209 -1.10289 0.98533 3.09444 -3.13773 -0.00116 0.00782 -3.13879 -3.13732 0.01006 0.00684 -3.12897 0.00413 3.13986 -3.13695 -0.00122 3.13444 -0.00201 -0.00769 3.13905 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.002598 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.925282e-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 R29 R30 R31 R32 R33 R34 1 2 3 4 4 5 5 5 6 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 16 17 17 17 18 18 18 19 19 19 12 15 5 14 19 6 7 8 9 10 11 12 13 17 20 21 18 22 23 16 15 24 15 16 25 26 27 28 29 30 31 32 33 34 1.812 1.8204 2.0586 1.8257 1.8782 1.7638 1.7156 1.7212 1.4051 1.5019 1.4991 1.4119 1.4142 1.5242 1.1054 1.1068 1.525 1.1053 1.107 1.4064 1.4016 1.0938 1.4198 1.4169 1.0921 1.1028 1.1057 1.1031 1.1057 1.1032 1.103 1.1011 1.1009 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 14 3 3 3 6 6 7 5 5 5 6 6 12 7 7 7 17 17 20 8 8 8 18 18 22 1 1 9 9 9 15 4 4 15 2 2 13 12 12 14 10 10 10 26 26 27 11 11 11 29 29 30 4 4 4 32 32 33 4 5 5 5 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 6 7 8 7 8 8 9 10 11 12 13 13 17 20 21 20 21 21 18 22 23 22 23 23 9 16 16 15 24 24 15 16 16 13 14 14 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 101.547 118.2456 119.0096 118.0635 97.7741 98.543 101.2214 121.7031 117.8445 119.0071 120.2283 120.6456 118.9759 105.8782 108.1358 108.6368 112.2381 112.2652 109.4892 106.1842 107.945 108.9215 111.9268 112.1724 109.5149 119.896 118.9791 121.1245 119.5137 119.0628 121.4234 118.8799 123.5963 117.5237 118.1007 119.6106 122.2879 120.5704 118.5022 120.9268 110.7024 109.5678 110.8547 108.4907 108.6492 108.5128 109.536 110.9383 110.7695 108.4144 108.3886 108.7238 110.8951 104.8246 110.9925 109.3609 111.2158 109.3404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 14 14 14 3 7 8 3 6 8 3 6 7 5 5 5 5 5 5 5 5 6 6 13 13 6 6 12 12 7 7 7 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 1 1 9 9 9 9 24 24 4 4 16 16 4 4 15 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 16 16 16 16 15 15 15 15 15 15 15 15 16 16 16 15 16 32 33 34 9 9 9 10 10 10 11 11 11 12 13 17 20 21 18 22 23 1 16 1 16 15 24 15 24 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 14 25 14 25 2 14 2 14 2 13 2 13 12 25 12 179.112 -0.9195 -61.4704 -179.3824 62.681 -45.6839 -174.6571 82.6857 -52.4025 76.0504 176.4165 -43.1176 -171.61 88.6456 115.9984 -68.5017 176.6642 -62.8579 55.8903 165.3007 -74.52 44.3097 -4.1393 175.6348 -179.7139 0.0602 -176.1182 3.7353 -0.5627 179.2909 59.9414 179.5554 -60.7079 -57.8286 61.7854 -178.4779 178.3314 -62.0546 57.682 177.9272 -62.4262 58.4179 60.368 -179.9854 -59.1413 -63.1984 56.4482 177.2923 -179.7733 -0.0647 0.4506 -179.8408 -179.7543 0.5775 0.3957 -179.2725 0.234 179.8973 -179.7365 -0.0731 179.592 -0.1095 -0.4391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.12566099999987 AuxInfo=1/0/N:17,18,19,10,11,13,16,12,15,9,14,1,2,7,8,6,5,3,4/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,17.4,18.1/rA:34ClClS1SP4OOOC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s8;s1s9;s9;s4;s2s13s14;s12s14;s10;s11;s4;s10;s10;s11;s11;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.244308 0.000000 5.348999 5.597329 0.000000 5.402921 3.298059 7.235094 0.000000 4.501987 5.460577 1.950324 7.027477 0.000000 3.005409 5.044259 3.049345 5.943675 1.621186 0.000000 4.940449 7.015054 3.038082 8.399244 1.628577 2.508418 0.000000 5.504753 5.092014 3.059792 7.201883 1.627079 2.525190 2.511010 0.000000 2.719830 3.980325 3.600158 4.574766 2.672349 1.368912 3.851201 3.256421 0.000000 4.606248 7.892319 3.617341 8.820563 2.638228 3.013648 1.417678 3.852125 4.317762 0.000000 6.882200 5.821174 3.497111 8.310723 2.635964 3.880012 3.177171 1.417402 4.610005 4.577483 0.000000 1.725273 4.519035 4.645155 4.040687 3.888497 2.403528 4.845353 4.616116 1.391964 4.978081 5.988202 0.000000 4.012482 2.676072 3.703586 4.092513 3.069703 2.373511 4.533453 3.130528 1.392128 5.289601 4.296910 2.415965 0.000000 3.995554 2.745975 5.636755 1.792030 5.266964 4.152730 6.610000 5.520729 2.784036 7.052269 6.707108 2.415990 2.415873 0.000000 4.514944 1.730322 4.809826 2.804354 4.442570 3.650669 5.916455 4.444107 2.411193 6.599241 5.508791 2.789813 1.394871 1.394820 0.000000 2.694523 4.031687 5.567277 2.728124 5.043148 3.670198 6.158669 5.590924 2.411018 6.352210 6.909563 1.394854 2.789693 1.394922 2.416045 0.000000 5.744031 9.260341 4.953148 10.218022 3.936104 4.357892 2.387377 4.838581 5.691711 1.513872 5.335686 6.307928 6.661799 8.446362 7.992790 7.700277 0.000000 7.774410 5.911596 4.902921 8.628906 3.933993 4.867291 4.445146 2.387080 5.398634 5.862239 1.513718 6.753918 4.866827 7.159246 5.895406 7.528996 6.493549 0.000000 5.540586 4.512091 7.423698 1.813131 7.569728 6.525046 8.912699 8.076314 5.221192 9.117681 9.188208 4.476161 4.983091 2.790481 3.881595 3.204821 10.561653 9.740223 0.000000 3.625045 7.647592 4.011221 8.205769 2.883494 2.626547 2.059823 4.129552 3.814082 1.094137 5.113291 4.228794 4.979990 6.468559 6.202280 5.616924 2.149229 6.304302 8.484776 0.000000 4.885516 8.042832 3.214001 8.949431 2.884728 3.436127 2.060971 4.308480 4.611775 1.093842 4.925567 5.230943 5.526967 7.221873 6.783444 6.544421 2.148854 6.337538 9.057550 1.779175 0.000000 7.200056 6.860544 3.765494 9.205463 2.875357 4.243983 2.835729 2.057139 5.209259 4.179275 1.094428 6.537745 5.130291 7.539814 6.418645 7.590868 4.679458 2.154244 10.010571 4.884789 4.551265 0.000000 7.219477 5.623477 3.083019 8.263077 2.889311 4.254973 3.695932 2.062899 4.839550 5.002472 1.093573 6.218984 4.366336 6.730871 5.479192 7.045028 5.883737 2.141826 9.020770 5.582971 5.124449 1.780940 0.000000 4.886446 2.771602 3.370983 4.940918 2.748868 2.629953 4.270126 2.399789 2.167044 5.260077 3.374620 3.407584 1.083899 3.388102 2.136780 3.873318 6.568565 3.886562 5.879909 5.162768 5.503461 4.303046 3.387845 0.000000 2.820200 4.908952 6.476544 2.848134 5.986169 4.547119 6.986375 6.616719 3.392358 7.018584 7.957348 2.147505 3.877697 2.164001 3.407255 1.088115 8.315415 8.585461 2.986552 6.185901 7.192344 8.599926 8.108519 4.961350 0.000000 5.837052 9.330758 5.556400 10.292518 4.208732 4.460949 2.647604 4.821565 5.783286 2.158219 5.354926 6.397726 6.744215 8.525343 8.070600 7.783347 1.095041 6.314220 10.793029 2.499968 3.062505 4.704741 6.074402 6.645535 8.395108 0.000000 5.891948 10.008666 5.623153 10.699067 4.779848 5.022210 3.343280 5.829759 6.285209 2.161261 6.386642 6.709643 7.369659 8.963865 8.646951 8.091732 1.093509 7.572833 10.906257 2.497463 2.496717 5.748492 6.883172 7.388111 8.593626 1.779951 0.000000 6.684355 9.653300 5.017474 10.887892 4.209176 4.975058 2.648134 4.973340 6.331643 2.158284 5.177239 7.092530 7.152762 9.103586 8.520044 8.469495 1.095106 6.346197 11.243787 3.062938 2.500116 4.360684 5.659985 6.910118 9.153770 1.759272 1.780006 0.000000 8.811137 6.699753 5.511918 9.568404 4.777801 5.863453 5.172178 3.343187 6.427738 6.574789 2.161400 7.797955 5.854384 8.143836 6.840683 8.563289 7.087419 1.093634 10.659252 7.133060 6.983789 2.504127 2.488935 4.831337 9.629114 6.939183 8.174231 6.786504 0.000000 7.707475 5.030065 5.068375 7.890597 4.206709 4.922401 5.033455 2.647150 5.172296 6.431693 2.158009 6.496010 4.397989 6.547855 5.235654 7.090033 7.227586 1.095104 9.087563 6.746506 6.874274 3.066459 2.491735 3.392584 8.155527 7.062549 8.281535 7.182543 1.780241 0.000000 7.700837 6.370116 5.515149 8.866838 4.207177 4.923184 4.458532 2.647740 5.524676 5.834315 2.158039 6.807867 5.155055 7.373934 6.206267 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1.7372 -132.7964 -138.8837 -156.3241 9.3151 8.4773 2.1721 9.8716 3.7844 -13.6560 9.3151 8.4773 2.1721 74.3741 1.4245 65.2175 71.9081 -52.4689 -22.2446 11.6575 -4.5521 17.4939 0.8398 -7703.8715 -2974.9018 -883.4540 273.4429 348.1036 125.7462 56.4978 149.0145 59.1550 -1723.5071 -1531.9384 -671.0783 46.4171 27.9708 23.0455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.12566099999987 AuxInfo=1/0/N:17,18,19,10,11,13,16,12,15,9,14,1,2,7,8,6,5,3,4/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,17.4,18.1/rA:34ClClS1SP4OOOC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s8;s1s9;s9;s4;s2s13s14;s12s14;s10;s11;s4;s10;s10;s11;s11;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421000 0.000000 4.584307 6.501453 0.000000 5.632845 3.201078 7.352660 0.000000 4.242990 5.971104 2.058597 7.220380 0.000000 3.045114 5.216606 3.284138 6.084243 1.763806 0.000000 4.817207 7.439577 3.256744 8.636373 1.715564 2.621601 0.000000 5.578644 5.443108 3.245676 7.418816 1.721240 2.641147 2.656144 0.000000 2.797760 4.096615 3.711375 4.681238 2.773086 1.405074 3.980044 3.378484 0.000000 4.473455 8.417352 3.708406 9.141484 2.757850 3.278897 1.501888 4.082040 4.567438 0.000000 6.893613 6.221004 3.635287 8.450963 2.777131 4.078115 3.490842 1.499102 4.744403 4.906472 0.000000 1.812036 4.608970 4.317021 4.163711 3.821494 2.442406 4.887514 4.723745 1.411935 5.096425 6.052951 0.000000 4.109341 2.771630 4.311288 4.129392 3.422560 2.449491 4.805397 3.353794 1.414224 5.675973 4.558497 2.434799 0.000000 4.110773 2.807821 5.759519 1.825695 5.447488 4.260062 6.819356 5.751470 2.856876 7.333740 6.893009 2.452052 2.471073 0.000000 4.600729 1.820417 5.289492 2.802290 4.734466 3.721355 6.168060 4.674070 2.432568 6.945092 5.747565 2.788754 1.401580 1.419793 0.000000 2.780401 4.111731 5.313016 2.864222 5.045515 3.733508 6.245139 5.746722 2.454423 6.494932 7.000927 1.406356 2.824185 1.416945 2.425466 0.000000 5.760094 9.677520 5.085078 10.524894 4.036124 4.549820 2.414866 5.030102 5.904648 1.524231 5.685422 6.469239 6.955748 8.708331 8.267588 7.875094 0.000000 7.871986 5.875001 4.949986 8.538952 4.035760 4.968516 4.795962 2.418165 5.397460 6.270239 1.525045 6.769439 4.827381 7.152129 5.842979 7.532765 6.981752 0.000000 5.410307 5.023339 7.956582 1.878182 7.999914 6.769960 9.289511 8.542790 5.428873 9.506373 9.665812 4.451043 5.329303 2.869408 4.224179 3.057854 10.893421 9.972303 0.000000 3.564983 8.089697 4.010817 8.518375 2.993087 2.891840 2.123903 4.407036 4.068866 1.105353 5.475396 4.383253 5.318347 6.732211 6.500308 5.776326 2.195527 6.748806 8.753270 0.000000 4.605003 8.694472 3.216529 9.291413 2.945452 3.755304 2.131448 4.433765 4.891981 1.106789 5.073024 5.307504 6.006032 7.525740 7.208383 6.654288 2.196964 6.537934 9.581921 1.806407 0.000000 7.339204 7.257100 4.048671 9.422201 3.111066 4.535259 3.264116 2.118975 5.435963 4.636682 1.105308 6.717464 5.434586 7.800331 6.698854 7.784257 5.152999 2.192347 10.563567 5.370864 4.833041 0.000000 6.883942 6.295740 3.052104 8.353207 2.890924 4.357635 3.862248 2.132858 4.878965 5.113935 1.107020 6.067026 4.722914 6.855087 5.800772 6.949538 6.037001 2.196709 9.509903 5.701549 5.044527 1.806845 0.000000 4.965395 2.908119 4.375408 4.982768 3.261374 2.674646 4.596294 2.659168 2.167767 5.703427 3.758275 3.422856 1.093782 3.465028 2.181580 3.917883 6.872661 3.827355 6.333851 5.521188 6.089927 4.664867 4.067607 0.000000 2.874282 4.995152 6.002602 3.044955 5.901405 4.593502 7.006464 6.750032 3.429780 7.063796 8.003208 2.153214 3.915824 2.188835 3.429545 1.092097 8.429177 8.595056 2.537197 6.261950 7.162993 8.755119 7.904680 5.009386 0.000000 5.960068 9.588526 5.711527 10.541694 4.314909 4.557839 2.657773 5.060231 5.928495 2.174384 5.822300 6.561170 6.911321 8.728948 8.233983 7.952824 1.102812 6.960787 10.974267 2.535193 3.109771 5.290663 6.352965 6.773690 8.544094 0.000000 5.944898 10.476781 5.710123 11.062270 4.892973 5.274525 3.390762 6.042755 6.557278 2.162110 6.721771 6.924682 7.718707 9.272026 8.972178 8.312122 1.105684 8.052742 11.259527 2.544350 2.547258 6.205623 6.996068 7.746419 8.744753 1.792253 0.000000 6.631658 10.103718 5.192494 11.174085 4.285763 5.147703 2.666661 5.086999 6.519618 2.176505 5.452400 7.209377 7.452781 9.353078 8.802830 8.609577 1.103076 6.761815 11.643745 3.109881 2.537909 4.751707 5.779239 7.244746 9.222341 1.791918 1.792717 0.000000 8.859048 6.711390 5.564353 9.439451 4.899431 5.994624 5.565648 3.391966 6.437980 7.009122 2.162439 7.787416 5.859820 8.119214 6.811253 8.531342 7.630102 1.105717 10.900690 7.594140 7.191886 2.530893 2.553719 4.874297 9.584199 7.662372 8.697273 7.270686 0.000000 7.686181 4.921045 4.983687 7.689398 4.227742 4.929294 5.298301 2.687593 5.064165 6.736101 2.178351 6.391478 4.260200 6.433068 5.089679 6.976903 7.615736 1.103177 9.208312 7.081872 6.970088 3.108725 2.531172 3.262717 8.047187 7.607227 8.658155 7.507923 1.791717 0.000000 8.060647 6.064509 5.632759 8.798359 4.357521 5.051869 4.862446 2.651161 5.563629 6.364235 2.176053 6.972773 4.996353 7.390935 6.052268 7.768048 6.924403 1.102952 10.251853 6.795054 6.804297 2.540461 3.110283 3.940912 8.843557 6.731883 8.020793 6.744511 1.791244 1.792950 0.000000 5.044711 5.412841 7.424464 2.493019 7.715606 6.628781 9.024612 8.419269 5.339222 9.148850 9.491379 4.267759 5.402532 3.074159 4.435599 2.971508 10.578504 9.930052 1.101092 8.427885 9.106383 10.367243 9.230836 6.435607 2.318305 10.766324 10.895596 11.304116 10.826627 9.202724 10.303062 0.000000 6.491812 5.593218 8.950491 2.407826 9.048195 7.841836 10.369301 9.527297 6.484225 10.603826 10.606237 5.546723 6.279629 3.810063 5.078397 4.148350 11.993923 10.835096 1.100900 9.853773 10.665869 11.535964 10.429093 7.238832 3.624834 12.070248 12.357869 12.739688 11.735267 10.016159 11.123209 1.796695 0.000000 5.055648 5.430285 8.178484 2.494357 8.022031 6.627154 9.160208 8.625879 5.360273 9.290876 9.859196 4.283490 5.422860 3.086773 4.454609 2.978992 10.606204 10.209745 1.101122 8.450322 9.452813 10.694976 9.798982 6.454789 2.311079 10.618022 10.921794 11.428464 11.193918 9.516191 10.393908 1.817248 1.796491 0.000000 0.3302259 0.1399992 0.1084927 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= 246 246 246 247 248 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 13530 NPrTT= 63985 LenC2= 10855 LenP2D= 31154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.20D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 245 245 245 246 246 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2709.55472178018 -2709.64999759483 -0.095275814654 -2709.99650692685 -0.346509332016 -2709.98140741069 0.015099516165 -2710.02690685966 -0.045499448974 -2710.03145666955 -0.004549809885 -2710.03165400131 -0.000197331767 -2710.03169504329 -0.000041041975 -2710.03169621565 -0.000001172368 -2710.03212745669 -0.000431241033 -2710.03212837167 -0.000000914983 -2710.03212799022 0.000000381451 -2710.03212866556 -0.000000675345 -2710.03212867724 -0.000000011676 -2710.03212867878 -0.000000001537 -2710.03212867896 -0.000000000184 -2710.03212867896 0.000000000005 -2710.03212867890 0.000000000057 -2710.03212868 18 2.703062499417e+03 -1.090307602708e+04 3.245026774271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.46751636e-01 -4.04057813e-01 -7.02304734e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 16 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015275951 -0.037390072 0.005625571 -0.012956537 0.034865045 -0.005525625 -0.008312985 0.005371888 -0.049755370 -0.017870162 0.026305624 0.021777049 0.011260923 0.007720705 -0.027896780 -0.017605871 -0.039653460 0.035163467 0.030765010 0.010719192 0.024949618 -0.020123334 0.013576755 0.036462155 -0.003128586 0.012534178 -0.003446380 0.008243551 -0.035868810 -0.005136431 0.022811771 0.028541523 -0.006310472 -0.011571826 0.012421479 -0.002587440 -0.007486323 0.008546440 -0.000199249 -0.012036624 -0.005511401 -0.003607149 0.012762981 -0.018057118 0.003783950 0.006675901 -0.004675376 0.002308143 0.004946991 0.006205346 0.003561959 -0.005033461 -0.001752465 0.007440091 -0.000799011 -0.014732193 -0.017098421 -0.007250271 -0.004223383 0.002490317 -0.002031891 -0.001894426 -0.010045526 0.007951591 -0.002615778 -0.001486350 -0.000956979 0.001001830 -0.010336961 0.005930236 0.002677140 0.000446027 -0.002516083 -0.001969464 0.001256982 -0.000527439 -0.000652075 0.006229175 -0.000167892 -0.006474684 -0.001720546 0.004652155 0.001911878 -0.003968134 0.004337887 0.004176576 -0.002657935 -0.005307865 0.003468526 -0.001183356 0.002968645 -0.001380273 0.005236083 0.002086529 0.000490164 -0.005031028 -0.005178556 0.002833997 0.001820854 0.000191574 -0.006517309 -0.000558291 0.049755370 0.014139897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2710.07871349515 -2710.07873437675 -0.000020881609 -2710.07873365034 0.000000726417 -2710.07873457716 -0.000000926822 -2710.07873458414 -0.000000006983 -2710.07873459349 -0.000000009342 -2710.07873459415 -0.000000000660 -2710.07873459423 -0.000000000089 -2710.07873459416 0.000000000076 -2710.07873459 9 2.701108356371e+03 -1.076935535023e+04 3.179854403967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753613. IVT= 224538 IEndB= 224538 NGot= 939524096 MDV= 363660144 LenX= 363660144 LenY= 363592103 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= 33930 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V -100.715501 -100.713805 -88.109968 -88.071799 -76.520708 -18.816779 -18.807874 -18.805045 -9.993157 -9.983030 -9.983004 -9.967796 -9.967118 -9.963542 -9.939194 -9.937693 -9.935632 -9.900883 -9.898303 -9.194308 -9.192748 -7.710648 -7.672375 -7.020393 -7.018634 -7.006237 -7.005781 -7.004651 -7.004418 -6.489504 -5.734198 -5.728759 -5.719627 -5.698829 -5.685106 -5.684675 -4.705954 -4.705524 -4.705416 -0.995779 -0.957358 -0.941149 -0.835459 -0.803671 -0.763809 -0.746260 -0.720844 -0.694917 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0.08395 -0.25959 0.03623 0.13698 0.01864 -0.40801 0.22540 -0.22507 -0.33273 0.06211 -0.12490 0.09829 -0.13065 -0.01585 -0.02749 0.01439 0.00134 0.00581 0.00121 0.09164 0.00847 0.02811 -0.00064 0.01640 0.15574 -0.02126 -0.00929 -0.00239 -0.00395 -0.00068 0.00698 -0.00650 -0.00243 -0.07574 -0.04791 -0.00241 -0.01105 0.00306 0.00079 0.04996 -0.17815 -0.00328 0.00017 0.00118 -0.00455 0.01370 -0.01705 -0.00092 0.00056 0.00057 -0.00079 -0.00045 -0.01300 -0.01026 -0.00025 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97475 1.01001 1.09117 0.92481 1.80120 1.78460 1.80154 0.22730 0.22878 0.22775 0.90512 0.69192 0.90424 0.91611 0.61558 0.94806 0.74384 1.22401 0.97484 1.00984 1.09195 0.92615 1.80109 1.78477 1.80149 0.22722 0.22875 0.22778 0.90444 0.69413 0.90335 0.90932 0.62286 0.95074 0.74115 1.22721 0.97903 1.00886 1.08582 0.91571 1.80433 1.80481 1.78372 0.21097 0.21085 0.21399 0.75962 0.76633 0.50166 0.90259 0.91314 0.38500 0.74108 1.22730 0.97850 1.00711 1.08889 0.84912 1.78950 1.79602 1.80892 0.21231 0.21121 0.20943 0.58527 0.67022 0.83170 0.33735 0.51816 0.86548 0.74236 1.22714 0.95624 1.02445 1.03803 0.46072 1.82725 1.82778 1.83084 0.16661 0.16631 0.16287 0.51425 0.52318 0.60105 0.39709 0.35687 0.30806 1.13240 0.85932 0.94209 0.94170 0.97398 1.24920 1.18944 0.24699 0.48721 0.46271 1.13249 0.85929 0.94565 0.95999 1.13501 1.02039 1.22741 0.43410 0.28737 0.46259 1.13248 0.85931 0.94389 0.95965 1.20893 1.00563 1.17066 0.45527 0.29631 0.44706 1.17438 0.81403 0.76692 0.28120 0.75902 0.92746 0.86165 -0.05743 -0.14961 0.13632 1.17447 0.81424 0.75131 0.61080 0.94585 0.67434 0.94392 0.11429 0.03678 0.15030 1.17447 0.81425 0.75176 0.60602 0.86378 0.76522 0.93437 0.13096 0.03007 0.14227 1.17444 0.81387 0.73815 0.74663 0.92908 0.77705 0.84318 0.12950 -0.00785 0.22512 1.17434 0.81402 0.75386 0.52720 0.91453 0.91506 0.80168 0.01462 0.14669 0.21675 1.17440 0.81397 0.73707 0.67688 0.85362 0.90546 0.82133 -0.01184 0.01238 0.22681 1.17444 0.81393 0.74166 0.68461 0.92135 0.77272 0.85244 -0.05173 -0.04032 0.20947 1.17431 0.81403 0.74842 0.51656 0.90581 0.91208 0.81668 -0.10142 0.05402 0.22956 1.17422 0.81437 0.72756 0.67627 0.87847 0.91794 0.92283 0.14101 0.19613 0.20573 1.17422 0.81438 0.72762 0.67674 0.92873 0.87337 0.91679 0.21471 0.13158 0.19436 1.17426 0.81436 0.72380 0.82250 0.92387 0.83998 0.93586 0.25307 0.15519 0.23162 0.51283 0.24652 0.51195 0.25910 0.51449 0.25543 0.51066 0.25641 0.50284 0.19359 0.51146 0.21953 0.50797 0.25391 0.50614 0.28117 0.50838 0.26034 0.50608 0.27934 0.50825 0.25963 0.50791 0.25407 0.50640 0.22272 0.50492 0.22584 0.50665 0.22455 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl S S P O O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.020791 -0.026565 -0.214782 0.272453 0.868898 -0.485023 -0.464292 -0.479193 0.486071 -0.216303 -0.213182 -0.369186 -0.278745 -0.210074 -0.078561 -0.070059 -0.654523 -0.652494 -0.874532 0.240654 0.228946 0.230082 0.232929 0.303567 0.269006 0.238116 0.212683 0.231281 0.214574 0.232122 0.238011 0.270879 0.269237 0.268795 0.00000 2.19611668e-01 -4.49659310e-01 -1.00387873e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5582 -1.1429 -0.2552 1.2973 -122.2744 -137.6175 -157.9204 12.0608 5.9322 2.0391 16.9964 1.6533 -18.6496 12.0608 5.9322 2.0391 14.7279 -17.1841 90.2209 81.5738 -76.3410 -10.3905 8.9313 -11.9733 25.9549 -3.2920 -7743.6973 -3169.0553 -903.5167 492.1275 261.7263 272.8619 -212.2057 121.7698 -224.6164 -1792.8293 -1646.1879 -707.7623 -39.3683 25.6712 89.0405 0 -2710.0787346 7.126E-9 1.248E-5 12.6363812,1.2291604,-13.8655415,8.9668932,4.4104521,1.5160004 C01 [X(C11H15Cl2O3P1S2)] 0.2196117 -0.4496593 -0.1003879 @ -0.000007984 0.000019014 0.000006204 0.000003646 -0.000009162 0.000005081 0.000006174 -0.000001021 -0.000005448 0.000001026 0.000008071 0.000011641 -0.000050479 -0.000028869 -0.000008276 0.000045563 0.000009866 -0.000022421 0.000021311 0.000002059 0.000011158 -0.000021758 0.000024739 0.000017253 -0.000032165 0.000030108 0.000010634 0.000000694 -0.000017403 -0.000013473 0.000014070 0.000002437 -0.000009349 0.000003676 -0.000034191 -0.000011934 0.000025197 -0.000015442 0.000007663 0.000006000 0.000003889 0.000009938 -0.000017390 0.000010274 0.000006677 0.000007318 -0.000000308 0.000002592 0.000001404 -0.000001067 -0.000010735 0.000003976 0.000000088 0.000002454 -0.000006692 -0.000010027 0.000006526 0.000000712 0.000000897 -0.000003226 -0.000004172 -0.000000602 -0.000006469 0.000001412 -0.000001764 -0.000007000 -0.000002664 0.000001419 -0.000000123 -0.000000201 0.000000091 -0.000000207 -0.000004359 0.000002818 0.000005473 0.000001179 -0.000001715 -0.000009403 0.000000921 -0.000003061 -0.000008766 -0.000001416 -0.000001495 -0.000010330 0.000000927 0.000000477 -0.000001797 0.000001680 -0.000002300 0.000000295 0.000004149 -0.000001724 -0.000002436 -0.000002765 0.000004019 0.000006946 -0.000001097 0.000005079 0.000009639 0.000002104 0.000004803 0.000011217 346.12566099999987 AuxInfo=1/0/N:17,18,19,10,11,13,16,12,15,9,14,1,2,7,8,6,5,3,4/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,17.4,18.1/rA:34ClClS1SP4OOOC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s8;s1s9;s9;s4;s2s13s14;s12s14;s10;s11;s4;s10;s10;s11;s11;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000030859 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H15Cl2O3PS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.12566099999987 0 1 AuxInfo=1/0/N:17,18,19,10,11,13,16,12,15,9,14,1,2,7,8,6,5,3,4/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,17.4,18.1/rA:34ClClS1SP4OOOC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s8;s1s9;s9;s4;s2s13s14;s12s14;s10;s11;s4;s10;s10;s11;s11;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15083.inp" -scrdir="/scratch/" chk=000030859-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 000030859 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 35 32 32 31 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000237 0.000068 0.081937 0.028836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.251247e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2178.3138681031 260 576 260 93 93 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.12566099999987 AuxInfo=1/0/N:17,18,19,10,11,13,16,12,15,9,14,1,2,7,8,6,5,3,4/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,17.4,18.1/rA:34ClClS1SP4OOOC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s8;s1s9;s9;s4;s2s13s14;s12s14;s10;s11;s4;s10;s10;s11;s11;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421000 0.000000 4.584307 6.501453 0.000000 5.632844 3.201078 7.352660 0.000000 4.242990 5.971104 2.058597 7.220379 0.000000 3.045115 5.216607 3.284137 6.084243 1.763805 0.000000 4.817207 7.439578 3.256744 8.636373 1.715564 2.621601 0.000000 5.578645 5.443109 3.245676 7.418816 1.721239 2.641148 2.656144 0.000000 2.797761 4.096615 3.711375 4.681237 2.773086 1.405075 3.980045 3.378485 0.000000 4.473455 8.417352 3.708406 9.141483 2.757851 3.278896 1.501888 4.082040 4.567439 0.000000 6.893614 6.221005 3.635287 8.450963 2.777131 4.078115 3.490842 1.499102 4.744403 4.906472 0.000000 1.812036 4.608970 4.317021 4.163711 3.821494 2.442406 4.887514 4.723745 1.411935 5.096425 6.052951 0.000000 4.109342 2.771631 4.311287 4.129391 3.422560 2.449492 4.805397 3.353795 1.414224 5.675973 4.558497 2.434799 0.000000 4.110773 2.807821 5.759519 1.825695 5.447488 4.260062 6.819356 5.751470 2.856875 7.333740 6.893010 2.452052 2.471073 0.000000 4.600729 1.820418 5.289492 2.802289 4.734465 3.721355 6.168060 4.674071 2.432568 6.945092 5.747566 2.788754 1.401580 1.419793 0.000000 2.780402 4.111731 5.313015 2.864222 5.045514 3.733508 6.245139 5.746722 2.454423 6.494932 7.000927 1.406356 2.824185 1.416945 2.425466 0.000000 5.760094 9.677520 5.085078 10.524894 4.036125 4.549820 2.414866 5.030102 5.904649 1.524231 5.685422 6.469238 6.955748 8.708331 8.267588 7.875094 0.000000 7.871987 5.875001 4.949986 8.538951 4.035760 4.968516 4.795962 2.418164 5.397460 6.270238 1.525045 6.769439 4.827381 7.152128 5.842980 7.532764 6.981752 0.000000 5.410307 5.023339 7.956582 1.878182 7.999914 6.769960 9.289511 8.542791 5.428873 9.506373 9.665813 4.451044 5.329303 2.869408 4.224179 3.057855 10.893421 9.972303 0.000000 3.564984 8.089697 4.010817 8.518375 2.993087 2.891839 2.123903 4.407036 4.068866 1.105353 5.475396 4.383253 5.318347 6.732211 6.500308 5.776326 2.195527 6.748806 8.753270 0.000000 4.605004 8.694473 3.216530 9.291412 2.945453 3.755304 2.131447 4.433765 4.891981 1.106789 5.073024 5.307503 6.006032 7.525740 7.208383 6.654287 2.196964 6.537933 9.581921 1.806406 0.000000 7.339204 7.257100 4.048671 9.422200 3.111066 4.535258 3.264116 2.118974 5.435963 4.636681 1.105308 6.717463 5.434586 7.800330 6.698854 7.784256 5.152999 2.192347 10.563566 5.370863 4.833041 0.000000 6.883943 6.295740 3.052104 8.353207 2.890924 4.357634 3.862248 2.132857 4.878965 5.113934 1.107020 6.067026 4.722915 6.855087 5.800772 6.949538 6.037001 2.196709 9.509903 5.701549 5.044526 1.806845 0.000000 4.965395 2.908119 4.375407 4.982768 3.261373 2.674646 4.596294 2.659168 2.167767 5.703427 3.758275 3.422856 1.093782 3.465028 2.181580 3.917883 6.872661 3.827354 6.333851 5.521188 6.089927 4.664866 4.067607 0.000000 2.874282 4.995152 6.002601 3.044955 5.901404 4.593502 7.006464 6.750032 3.429779 7.063796 8.003208 2.153214 3.915824 2.188835 3.429545 1.092097 8.429176 8.595055 2.537198 6.261950 7.162993 8.755118 7.904681 5.009386 0.000000 5.960069 9.588526 5.711527 10.541694 4.314910 4.557839 2.657773 5.060231 5.928496 2.174383 5.822300 6.561170 6.911321 8.728948 8.233983 7.952824 1.102811 6.960787 10.974268 2.535193 3.109770 5.290663 6.352965 6.773690 8.544094 0.000000 5.944899 10.476781 5.710122 11.062270 4.892973 5.274525 3.390762 6.042755 6.557278 2.162109 6.721771 6.924682 7.718707 9.272026 8.972178 8.312121 1.105684 8.052741 11.259527 2.544350 2.547258 6.205622 6.996068 7.746418 8.744753 1.792253 0.000000 6.631658 10.103719 5.192494 11.174085 4.285764 5.147702 2.666661 5.086999 6.519619 2.176505 5.452399 7.209377 7.452781 9.353078 8.802830 8.609577 1.103077 6.761815 11.643745 3.109880 2.537909 4.751707 5.779239 7.244746 9.222341 1.791917 1.792717 0.000000 8.859049 6.711390 5.564353 9.439450 4.899431 5.994624 5.565648 3.391966 6.437980 7.009122 2.162440 7.787416 5.859820 8.119214 6.811254 8.531341 7.630103 1.105717 10.900690 7.594140 7.191886 2.530893 2.553719 4.874297 9.584200 7.662372 8.697273 7.270687 0.000000 7.686181 4.921045 4.983686 7.689398 4.227741 4.929294 5.298301 2.687593 5.064165 6.736101 2.178352 6.391477 4.260200 6.433068 5.089679 6.976903 7.615736 1.103177 9.208311 7.081872 6.970088 3.108725 2.531172 3.262717 8.047187 7.607227 8.658154 7.507923 1.791718 0.000000 8.060648 6.064509 5.632759 8.798359 4.357521 5.051869 4.862446 2.651161 5.563629 6.364235 2.176053 6.972773 4.996353 7.390935 6.052269 7.768047 6.924404 1.102952 10.251854 6.795054 6.804297 2.540461 3.110283 3.940912 8.843557 6.731884 8.020793 6.744512 1.791244 1.792950 0.000000 5.044711 5.412842 7.424465 2.493019 7.715606 6.628782 9.024612 8.419270 5.339222 9.148850 9.491379 4.267760 5.402532 3.074160 4.435599 2.971508 10.578505 9.930052 1.101092 8.427885 9.106384 10.367243 9.230836 6.435607 2.318306 10.766324 10.895596 11.304117 10.826628 9.202724 10.303062 0.000000 6.491812 5.593218 8.950491 2.407827 9.048194 7.841837 10.369301 9.527297 6.484225 10.603826 10.606238 5.546723 6.279629 3.810064 5.078398 4.148350 11.993923 10.835097 1.100900 9.853774 10.665869 11.535963 10.429093 7.238833 3.624834 12.070248 12.357869 12.739688 11.735268 10.016159 11.123209 1.796694 0.000000 5.055647 5.430285 8.178484 2.494357 8.022030 6.627154 9.160207 8.625880 5.360273 9.290875 9.859197 4.283490 5.422860 3.086773 4.454608 2.978992 10.606204 10.209745 1.101123 8.450322 9.452813 10.694976 9.798982 6.454789 2.311079 10.618021 10.921793 11.428464 11.193918 9.516190 10.393908 1.817249 1.796492 0.000000 C11H15Cl2O3PS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.12566099999987 AuxInfo=1/0/N:17,18,19,10,11,13,16,12,15,9,14,1,2,7,8,6,5,3,4/E:(1,2)(4,5)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,17.4,18.1/rA:34ClClS1SP4OOOC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s5;s6;s7;s8;s1s9;s9;s4;s2s13s14;s12s14;s10;s11;s4;s10;s10;s11;s11;s13;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3302259 0.1399992 0.1084927 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= 13530 NPrTT= 63985 LenC2= 10855 LenP2D= 31154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 4.20D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 246 246 246 246 246 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2709.59276370648 -2709.60294339212 -0.010179685640 -2710.00951650715 -0.406573115027 -2709.95484859136 0.054667915788 -2710.07139799276 -0.116549401399 -2710.07758921113 -0.006191218374 -2710.07834812367 -0.000758912536 -2710.07852923493 -0.000181111260 -2710.07854390073 -0.000014665799 -2710.07854608177 -0.000002181046 -2710.07861235223 -0.000066270452 -2710.07861344383 -0.000001091603 -2710.07861318019 0.000000263640 -2710.07861352409 -0.000000343897 -2710.07861353529 -0.000000011204 -2710.07861353603 -0.000000000740 -2710.07861353617 -0.000000000143 -2710.07861353616 0.000000000008 -2710.07861353615 0.000000000013 -2710.07861354 19 2.701108325103e+03 -1.076935490889e+04 3.179854102148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754037. IVT= 224962 IEndB= 224962 NGot= 939524096 MDV= 363659720 LenX= 363659720 LenY= 363591679 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= 33930 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584539414. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 5.37D+02 1.26D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.80D+02 2.44D+00. 102 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.86D+00 1.83D-01. 102 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.24D-03 5.36D-03. 80 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 4.57D-07 7.47D-05. 13 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.07D-11 5.81D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 5.00D-15 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 504 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 291.358 9.865 231.740 9.635 -9.071 143.093 463.277 34.276 423.086 31.950 -35.144 310.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2634.100S Mon May 1 14:42:09 2017 -100.71549 -100.71382 -88.10996 -88.07181 -76.52070 -18.81679 -18.80786 -18.80505 -9.99316 -9.98304 -9.98301 -9.96780 -9.96711 -9.96355 -9.93919 -9.93769 -9.93564 -9.90088 -9.89831 -9.19430 -9.19276 -7.71064 -7.67238 -7.02039 -7.01865 -7.00623 -7.00578 -7.00466 -7.00443 -6.48950 -5.73419 -5.72875 -5.71962 -5.69884 -5.68511 -5.68469 -4.70595 -4.70552 -4.70542 -0.99578 -0.95736 -0.94115 -0.83546 -0.80367 -0.76381 -0.74626 -0.72085 -0.69492 -0.69252 -0.67633 -0.66923 -0.62159 -0.59147 -0.57585 -0.56799 -0.55458 -0.52568 -0.49112 -0.47695 -0.46544 -0.45127 -0.43544 -0.43039 -0.42494 -0.41500 -0.40365 -0.40323 -0.39385 -0.38633 -0.37975 -0.37509 -0.36578 -0.35567 -0.35335 -0.35179 -0.34548 -0.33495 -0.33190 -0.32243 -0.31034 -0.30901 -0.29973 -0.29188 -0.28325 -0.27794 -0.27372 -0.26847 -0.26575 -0.25695 -0.23059 -0.22386 -0.22198 -0.19874 -0.09138 -0.06336 -0.05456 -0.04456 -0.02850 -0.02208 -0.01524 -0.00623 0.02082 0.03507 0.06975 0.07555 0.08350 0.08973 0.09814 0.09917 0.10831 0.11423 0.12937 0.13361 0.14702 0.14861 0.15812 0.15905 0.16174 0.16860 0.17339 0.18273 0.18462 0.18721 0.18946 0.19115 0.20967 0.23061 0.23350 0.24763 0.24834 0.25626 0.26163 0.26723 0.26968 0.27793 0.27910 0.28384 0.29244 0.29722 0.30967 0.31698 0.32906 0.33108 0.33253 0.34374 0.35707 0.36475 0.37135 0.38059 0.38532 0.38806 0.39698 0.39830 0.41526 0.42535 0.43172 0.45400 0.46740 0.47855 0.48251 0.50051 0.50378 0.52849 0.53388 0.55032 0.56840 0.58152 0.58417 0.58895 0.59844 0.62116 0.62170 0.63957 0.65453 0.66588 0.68301 0.69129 0.69600 0.70487 0.72341 0.75951 0.76084 0.79303 0.80253 0.83317 0.84063 0.85849 0.86094 0.87254 0.88376 0.88991 0.89626 0.91564 0.93781 0.95590 0.96541 0.98059 0.99158 1.00399 1.02060 1.04441 1.05285 1.06159 1.06684 1.06834 1.07127 1.08548 1.09871 1.09908 1.11741 1.14810 1.17507 1.20966 1.23090 1.24604 1.25960 1.30736 1.38381 1.52496 1.61867 1.76038 4.56601 4.68686 4.73901 5.10727 5.12338 5.13038 5.13526 5.19411 5.21311 5.86717 5.86987 5.90035 5.90115 5.90822 5.91967 6.24642 7.28231 7.43291 8.80767 8.85487 22.22875 22.47025 22.47768 22.49720 22.52827 22.57949 22.60812 22.61156 22.63718 22.67144 22.76644 41.42382 41.47693 41.54864 166.61256 191.47126 191.69277 217.70764 217.75846 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl S S P O O O C C C C C C C C C C C H H H H H H H H H H H H H H H -0.020821 -0.026618 -0.215073 0.272500 0.869525 -0.485128 -0.464369 -0.479250 0.486182 -0.216564 -0.213151 -0.369149 -0.278855 -0.210003 -0.078472 -0.070168 -0.654472 -0.652520 -0.874554 0.240691 0.229008 0.230056 0.232937 0.303567 0.269000 0.238109 0.212684 0.231282 0.214576 0.232143 0.238009 0.270875 0.269236 0.268788 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S S P O O O C C C C C C C C C C C -0.020821 -0.026618 -0.215073 0.272500 0.869525 -0.485128 -0.464369 -0.479250 0.486182 0.253135 0.249842 -0.369149 0.024712 -0.210003 -0.078472 0.198832 0.027604 0.032208 -0.065655 0.00000 -2.64128043e-01 -4.36712696e-01 1.70573144e-02 2.91357533e+02 9.86526944e+00 2.31739742e+02 9.63462862e+00 -9.07089372e+00 1.43093187e+02 -5.2459 -0.0020 -0.0018 -0.0001 2.4906 8.8936 12.5516 22.2409 27.9694 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3152 22.2129 27.9443 29.0576 44.9027 53.5897 61.4447 68.0454 76.3811 94.4235 111.8746 132.0243 142.6412 159.4682 184.4604 198.1689 207.4481 222.6542 241.9025 255.5358 259.5514 265.2350 274.8938 293.6611 309.6287 331.5068 339.7273 370.6345 406.0851 432.1277 451.9379 478.0419 514.5387 543.5781 600.2876 633.4073 656.0067 672.9953 693.4862 695.9689 712.3774 740.3074 811.6417 812.5951 841.7614 869.2160 874.4799 886.4790 891.3924 967.5002 991.7377 1011.9012 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