Gaussian 09 GINC-KIMIK2080 CBGUSER 000026689 EM64L-G09RevD.01 28-Apr-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 203.55819999999994 0 1 AuxInfo=1/0/N:14,9,11,12,7,8,6,13,5,10,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25ClOOO1C3CC3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3;s3s4s6;s7;s8;s1s11s12;s9;s6;s6;s9;s9;s7;s8;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24472.inp" -scrdir="/scratch/" chk=000026689.chk nprocshared=4 mem=3GB #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 000026689 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 14 14 14 13 5 6 9 10 10 7 8 10 15 16 11 19 12 20 14 17 18 13 21 13 22 23 24 25 1.7208 1.3611 1.4267 1.4312 1.3655 1.2235 1.3947 1.3949 1.506 1.0949 1.097 1.3949 1.086 1.3949 1.0866 1.5138 1.0958 1.0957 1.395 1.0871 1.3951 1.087 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 9 2 2 7 2 2 2 10 10 15 5 5 11 5 5 12 3 3 3 14 14 17 3 3 4 7 7 13 8 8 13 1 1 11 9 9 9 23 23 24 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 6 10 7 8 8 10 15 16 15 16 16 11 19 19 12 20 20 14 17 18 17 18 18 4 6 6 13 21 21 13 22 22 11 12 12 23 24 25 24 25 25 117.0696 115.4896 119.9959 119.9992 120.005 108.8453 109.1436 111.6903 108.8601 106.5732 111.6297 119.9991 122.2804 117.7004 120.0036 120.3191 119.6773 109.0143 109.463 109.4627 109.7517 109.7457 109.3893 126.0587 108.9755 124.9659 120.0046 119.2278 120.7666 119.9947 119.2038 120.8015 120.0037 120.0033 119.993 110.9655 110.6105 110.6012 108.839 108.8385 106.8715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 5 5 5 10 10 10 9 9 2 2 8 8 2 2 7 7 2 2 15 15 16 16 5 5 19 19 5 5 20 20 3 3 3 17 17 17 18 18 18 7 7 21 21 8 8 22 22 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 5 5 6 6 6 9 9 9 10 10 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 7 8 10 15 16 14 17 18 4 6 11 19 11 19 12 20 12 20 3 4 3 4 3 4 13 21 13 21 13 22 13 22 23 24 25 23 24 25 23 24 25 1 12 1 12 1 11 1 11 30.0062 -149.9914 150.6629 -90.6488 33.268 179.995 -59.946 59.9434 0.0058 -179.9704 -179.991 1.6746 0.0066 -178.3278 179.9933 0.0168 -0.0043 -179.9808 178.9039 -1.0726 60.0378 -119.9387 -60.4971 119.5264 -0.0124 -179.654 178.3972 -1.2445 0.0078 -179.9947 179.9845 -0.018 179.9965 -59.1025 59.1024 60.1158 -178.9832 -60.7783 -60.1268 60.7742 178.9791 179.996 0.0159 -0.3679 179.652 -179.9937 -0.0136 0.0088 179.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5226 LenP2D= 17290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 6.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00386 0.00575 0.00722 0.01974 0.02105 0.02154 0.02155 0.02156 0.02156 0.02158 0.02160 0.02171 0.02246 0.02291 0.04347 0.04932 0.05498 0.05685 0.05827 0.06638 0.07712 0.10898 0.11212 0.13600 0.13953 0.14876 0.15541 0.15962 0.15999 0.16010 0.16033 0.16079 0.17445 0.21670 0.22031 0.22579 0.23162 0.23499 0.24889 0.24991 0.25593 0.26509 0.27606 0.30050 0.30811 0.31927 0.33941 0.34085 0.34165 0.34205 0.34242 0.34404 0.34439 0.35034 0.35160 0.35193 0.35498 0.35712 0.42158 0.42466 0.43497 0.45527 0.46444 0.46677 0.47853 0.50708 0.55320 0.92063 RFO step: Lambda=-5.08416351D-09. 1 2 3 0.00181955 0.00000176 0.00000000 0.00000122 0.00000012 0.00000012 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 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 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 3.44985 2.65600 2.74699 2.83249 2.64000 2.35001 2.67788 2.67838 2.88592 2.09644 2.09576 2.67394 2.06677 2.65982 2.06668 2.88054 2.08787 2.08800 2.65469 2.06680 2.66716 2.06672 2.08848 2.08497 2.08490 2.04333 2.02503 2.17802 2.00469 2.10047 1.88583 1.94619 1.94762 1.89789 1.89884 1.88649 2.08643 2.12405 2.07271 2.09558 2.07317 2.11443 1.86421 1.88638 1.88704 1.96699 1.96690 1.88915 2.17466 1.87627 2.23225 2.08396 2.09745 2.10178 2.07816 2.10164 2.10339 2.08140 2.08001 2.12177 1.91394 1.93778 1.93740 1.89019 1.89033 1.89292 0.00121 -3.14006 -3.14067 -1.05590 1.05573 -3.13984 -1.01900 1.02224 0.00281 -3.13615 -3.14058 0.00104 0.00067 -3.14090 3.14061 -0.00071 -0.00068 3.14119 -3.11061 0.03373 1.05753 -2.08131 -0.99329 2.15106 -0.00010 3.14150 3.14147 -0.00011 0.00011 -3.14150 3.14142 -0.00019 3.14094 -1.05414 1.05289 1.07195 -3.12313 -1.01610 -1.07250 1.01561 3.12264 3.14140 -0.00047 -0.00020 3.14111 -3.14141 0.00047 0.00021 -3.14110 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00000 0.00001 0.00005 -0.00007 0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 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 0.00001 -0.00005 0.00004 -0.00003 -0.00001 -0.00002 -0.00003 0.00006 -0.00002 0.00005 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00004 0.00006 0.00003 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00014 -0.00009 0.00038 0.00032 0.00030 0.00044 0.00048 0.00043 0.00021 0.00036 0.00004 0.00005 -0.00001 -0.00001 -0.00004 -0.00004 0.00000 0.00000 0.00163 0.00178 0.00169 0.00185 0.00172 0.00188 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00004 0.00007 0.00007 0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00008 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00006 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00015 -0.00014 0.00014 0.00013 0.00011 0.00071 0.00073 0.00076 0.00001 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00033 0.00038 0.00035 0.00040 0.00034 0.00039 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00009 0.00008 0.00008 0.00002 0.00001 0.00001 0.00007 0.00006 0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00003 0.00002 0.00006 -0.00008 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00005 -0.00003 0.00007 -0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00006 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00003 -0.00029 -0.00023 0.00052 0.00045 0.00040 0.00115 0.00121 0.00119 0.00022 0.00042 0.00004 0.00004 -0.00002 -0.00001 -0.00004 -0.00006 0.00001 -0.00001 0.00196 0.00217 0.00203 0.00224 0.00206 0.00227 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00011 0.00010 0.00012 0.00009 0.00008 0.00010 0.00005 0.00004 0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00004 0.00002 3.44983 2.65603 2.74700 2.83255 2.63992 2.35004 2.67790 2.67837 2.88592 2.09646 2.09575 2.67391 2.06676 2.65982 2.06668 2.88054 2.08786 2.08800 2.65471 2.06680 2.66714 2.06672 2.08847 2.08498 2.08490 2.04328 2.02506 2.17804 2.00466 2.10048 1.88582 1.94614 1.94767 1.89786 1.89891 1.88645 2.08642 2.12402 2.07274 2.09558 2.07316 2.11444 1.86421 1.88637 1.88700 1.96705 1.96689 1.88915 2.17466 1.87626 2.23226 2.08397 2.09748 2.10174 2.07815 2.10165 2.10339 2.08138 2.08003 2.12178 1.91394 1.93778 1.93737 1.89018 1.89033 1.89295 0.00092 -3.14029 -3.14015 -1.05545 1.05613 -3.13869 -1.01778 1.02343 0.00303 -3.13573 -3.14054 0.00108 0.00065 -3.14091 3.14057 -0.00077 -0.00067 3.14118 -3.10865 0.03589 1.05957 -2.07907 -0.99123 2.15332 -0.00008 3.14150 3.14148 -0.00012 0.00011 -3.14152 3.14145 -0.00019 3.14104 -1.05404 1.05301 1.07203 -3.12305 -1.01600 -1.07245 1.01566 3.12270 3.14137 -0.00048 -0.00021 3.14112 -3.14139 0.00047 0.00024 -3.14109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.006836 0.001820 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.239319e-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 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 9 9 9 11 11 12 12 14 14 14 13 5 6 9 10 10 7 8 10 15 16 11 19 12 20 14 17 18 13 21 13 22 23 24 25 1.8256 1.4055 1.4536 1.4989 1.397 1.2436 1.4171 1.4173 1.5272 1.1094 1.109 1.415 1.0937 1.4075 1.0936 1.5243 1.1049 1.1049 1.4048 1.0937 1.4114 1.0937 1.1052 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 9 2 2 7 2 2 2 10 10 15 5 5 11 5 5 12 3 3 3 14 14 17 3 3 4 7 7 13 8 8 13 1 1 11 9 9 9 23 23 24 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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0.0|-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 6 6 5 5 5 10 10 10 9 9 2 2 8 8 2 2 7 7 2 2 15 15 16 16 5 5 19 19 5 5 20 20 3 3 3 17 17 17 18 18 18 7 7 21 21 8 8 22 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 5 5 6 6 6 9 9 9 10 10 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 7 8 10 15 16 14 17 18 4 6 11 19 11 19 12 20 12 20 3 4 3 4 3 4 13 21 13 21 13 22 13 22 23 24 25 23 24 25 23 24 25 1 12 1 12 1 11 1 0.0693 -179.9123 -179.9471 -60.4986 60.4888 -179.8996 -58.3842 58.5701 0.1611 -179.6879 -179.942 0.0593 0.0385 -179.9601 179.9435 -0.0409 -0.0389 179.9767 -178.225 1.9324 60.5921 -119.2504 -56.9111 123.2464 -0.0058 179.9949 179.9929 -0.0065 0.0063 -179.9948 179.9904 -0.0107 179.9623 -60.3975 60.3262 61.4179 -178.9419 -58.2182 -61.4497 58.1904 178.9142 179.9891 -0.0272 -0.0116 179.9721 -179.9893 0.0269 0.0118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.55819999999994 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2.580966 3.195106 2.759593 1.109029 2.853288 4.077343 4.011316 2.157205 4.204926 5.112007 5.143981 4.799181 1.795736 0.000000 10.894272 5.020133 2.120225 2.719676 6.340037 4.094489 6.927765 7.334079 1.104855 2.706038 8.332216 8.667563 9.089089 2.200932 4.611829 4.240279 0.000000 10.903641 5.034535 2.120766 2.724560 6.351280 4.092422 6.927053 7.355217 1.104921 2.708011 8.332773 8.686547 9.098932 2.200919 4.238187 4.593423 1.790465 0.000000 4.960156 2.802668 4.573807 5.052579 2.198407 2.590684 1.093686 3.459882 6.071788 4.101255 2.165039 3.932020 3.418366 6.712882 2.365521 2.368585 6.490716 6.479685 0.000000 4.983257 2.554535 6.098042 4.642744 2.167403 4.004777 3.440012 1.093643 7.193565 4.773848 3.924311 2.183935 3.431784 8.494860 4.506047 4.506122 7.187315 7.216791 4.354187 0.000000 2.923883 4.672284 7.061046 7.295546 3.440809 4.958990 2.180395 3.924581 8.557509 6.485632 1.093702 3.446798 2.173866 9.185691 4.737120 4.738182 8.938026 8.932026 2.490934 5.018013 0.000000 2.930089 4.554527 8.157866 7.049621 3.441485 5.847862 3.932162 2.176194 9.415277 6.958775 3.446362 1.093663 2.180759 10.584534 6.115795 6.115567 9.485920 9.510077 5.025601 2.526891 4.346216 0.000000 12.588506 6.971758 3.399387 4.912045 8.186947 5.758796 8.482038 9.350491 2.162996 4.586971 9.866780 10.617024 10.829791 1.105174 5.862512 5.833427 2.549743 2.549905 7.799712 9.348269 10.278466 11.525511 0.000000 11.440988 6.190574 2.683171 4.688237 7.252837 4.847358 7.344328 8.519530 2.178929 4.007603 8.679434 9.689009 9.741437 1.103321 4.661185 4.953670 3.115271 2.549327 6.563361 8.680969 8.991037 10.660362 1.790100 0.000000 11.431488 6.178334 2.682229 4.685004 7.242436 4.848546 7.344423 8.500747 2.178622 4.005782 8.678323 9.671439 9.731673 1.103281 5.002767 4.627534 2.549183 3.115050 6.573672 8.655968 8.996424 10.638272 1.790158 1.790331 0.000000 2.4703403 0.1704681 0.1599616 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5163 LenP2D= 16989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.54D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1072.22173831081 -1072.19146044970 0.030277861112 -1072.39478641524 -0.203325965546 -1072.28759486946 0.107191545783 -1072.48274410722 -0.195149237760 -1072.50493654280 -0.022192435580 -1072.50530224065 -0.000365697848 -1072.50541476406 -0.000112523413 -1072.50543388207 -0.000019118009 -1072.50543480422 -0.000000922156 -1072.50543442950 0.000000374722 -1072.50543512854 -0.000000699039 -1072.50543517551 -0.000000046964 -1072.50543519604 -0.000000020531 -1072.50543519724 -0.000000001197 -1072.50543519731 -0.000000000079 -1072.50543519732 -0.000000000005 -1072.50543519732 0.000000000001 -1072.50543520 18 1.069339288710e+03 -4.349667324917e+03 1.295148348798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23518581e+00 -9.90979776e-01 3.16779835e-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 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.044697628 -0.012629118 0.009599274 -0.017617999 0.029585894 0.000443286 0.010972403 -0.021338093 -0.005054186 -0.011293509 0.031819377 0.007158137 0.007512649 -0.011060703 0.000321218 -0.004092833 -0.004515109 -0.002727468 0.006622000 -0.014757341 -0.002643736 -0.000699492 0.014364865 0.001407990 -0.031095292 0.005441304 0.007730394 0.018371143 -0.006366221 -0.008565790 0.002341109 -0.009481834 -0.001798607 0.003501040 0.009010147 0.001939865 -0.027423908 0.005843747 -0.006027152 0.004436214 -0.008235559 -0.001880912 -0.002633300 -0.010171757 -0.003760698 0.003460702 -0.008592328 0.001114899 0.001220956 0.006831646 0.003845886 -0.000144025 0.007571186 -0.002421227 -0.004797721 -0.002255417 -0.001816338 -0.003764432 0.004005465 0.000312255 0.003260087 -0.004483461 -0.000360059 0.004173241 0.002511043 0.001994607 -0.005419687 0.002788275 0.001557510 -0.002085211 -0.002288516 -0.005843586 0.000498239 -0.003597493 0.005474434 0.044697628 0.011033541 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1072.52321680726 -1072.52325355790 -0.000036750645 -1072.52325373164 -0.000000173733 -1072.52325373885 -0.000000007218 -1072.52325375736 -0.000000018509 -1072.52325375785 -0.000000000484 -1072.52325375802 -0.000000000170 -1072.52325375802 -0.000000000003 -1072.52325376 8 1.068335331491e+03 -4.304858962003e+03 1.273424304466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 402653184 MDV= 296905465 LenX= 296905465 LenY= 296876124 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.701365 -18.817068 -18.808414 -18.774837 -10.043287 -9.984434 -9.980372 -9.967664 -9.966342 -9.927915 -9.926212 -9.925732 -9.919801 -9.905236 -9.180378 -7.006155 -6.992341 -6.992131 -1.021262 -0.988147 -0.944058 -0.811134 -0.764299 -0.728806 -0.701053 -0.692808 -0.653245 -0.592610 -0.571887 -0.545827 -0.519191 -0.501440 -0.466293 -0.462157 -0.441537 -0.434923 -0.429735 -0.409907 -0.408505 -0.394513 -0.376483 -0.366286 -0.360234 -0.355917 -0.348576 -0.337559 -0.328503 -0.315237 -0.314256 -0.299696 -0.270151 -0.268029 -0.264082 -0.244543 -0.240252 -0.202307 -0.060068 -0.052419 -0.039962 -0.014300 0.022334 0.057286 0.079134 0.085380 0.087947 0.098227 0.102010 0.127614 0.138000 0.142778 0.148530 0.151413 0.154803 0.165872 0.169773 0.180417 0.188463 0.197777 0.208515 0.215696 0.239064 0.241572 0.252686 0.255677 0.261405 0.271176 0.285502 0.288251 0.292834 0.305180 0.321804 0.330310 0.340772 0.344869 0.351810 0.363500 0.376563 0.376800 0.382681 0.395657 0.405743 0.407837 0.418346 0.441101 0.442754 0.450611 0.476676 0.486564 0.488434 0.508571 0.524351 0.598664 0.606912 0.615038 0.626369 0.635537 0.670915 0.679819 0.688189 0.725578 0.755717 0.778414 0.779175 0.799735 0.824307 0.851295 0.853203 0.866803 0.894566 0.906198 0.923071 0.940990 0.960785 0.978049 1.012171 1.032783 1.046379 1.055153 1.061720 1.074085 1.086356 1.118810 1.161910 1.176614 1.243312 1.252328 1.310039 1.334235 1.452101 1.634617 1.708807 1.789916 5.876412 5.907270 5.911085 8.803766 22.250477 22.392057 22.476084 22.494731 22.554679 22.572744 22.605573 22.608142 22.673150 22.756488 41.492152 41.518124 41.549449 217.705013 137.016909 29.115882 29.115782 29.116969 15.956352 15.956828 15.957176 15.959920 15.956660 15.954930 15.955177 15.955015 15.954644 15.956551 21.398087 20.479076 20.497616 20.497492 2.476279 2.547120 2.825308 1.867280 2.300185 1.664277 1.636269 1.758143 2.005873 1.632774 1.518433 1.697890 1.703001 1.413876 1.580462 1.151578 1.714845 1.070072 1.539476 2.090774 1.656884 1.208927 1.429524 1.531593 1.307918 1.186373 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0.70512 -0.56860 -0.07039 0.01075 0.01389 -0.09566 0.18665 -0.03875 0.03009 -0.00105 0.01154 0.05805 0.04934 -0.00032 0.00231 0.00028 -0.00447 -0.00366 -0.01420 -0.09145 -0.00075 -0.00315 -0.03199 -0.02585 -0.12890 0.00054 -0.00082 -0.00364 0.00153 0.00178 -0.00097 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 0.74383 1.22403 0.97453 1.01049 1.08688 0.92882 1.78289 1.80217 1.80253 0.22885 0.22739 0.22792 0.67054 0.91551 0.91416 0.58816 0.95244 0.98311 1.13233 0.85933 0.94641 0.90737 0.96299 1.15349 1.31501 0.16802 0.33785 0.46106 1.13242 0.85927 0.95137 0.89817 0.98266 1.17350 1.25583 0.16965 0.37966 0.47179 1.13256 0.85912 0.98175 0.85219 1.30342 1.06094 1.00538 0.42370 0.21343 0.36635 1.17446 0.81407 0.77756 0.29085 0.77378 0.94100 0.81833 -0.07235 -0.07011 0.19391 1.17432 0.81412 0.74260 0.65790 0.79011 0.84966 0.97969 0.07909 0.12049 0.18079 1.17432 0.81418 0.74799 0.52014 0.92431 0.90716 0.80644 0.04784 0.09616 0.27772 1.17435 0.81412 0.75162 0.54952 0.90550 0.93504 0.78464 0.02568 0.17579 0.23745 1.17445 0.81423 0.75169 0.59962 0.67250 0.92167 0.97788 0.01885 0.09174 0.19536 1.17462 0.81392 0.80454 0.23920 0.86987 0.84042 0.72876 0.06657 0.06869 0.17011 1.17438 0.81407 0.75175 0.53709 0.90291 0.93677 0.77484 -0.02533 0.11679 0.22551 1.17439 0.81412 0.75527 0.51328 0.93094 0.91192 0.77029 0.07015 0.01937 0.22454 1.17448 0.81403 0.74785 0.64524 0.75632 0.93656 0.84734 -0.04042 -0.01135 0.24673 1.17421 0.81437 0.72610 0.68306 0.90306 0.88270 0.93621 0.17642 0.14668 0.22763 0.50664 0.25027 0.50669 0.24971 0.51280 0.25419 0.51282 0.25446 0.51579 0.23270 0.50968 0.22596 0.51161 0.23500 0.51120 0.23111 0.50678 0.27768 0.50861 0.26069 0.50860 0.26054 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 Cl O O O C C C C C C C C C C H H H H H H H H H H H -0.064244 -0.243861 -0.274313 -0.198836 0.358492 -0.388769 -0.316263 -0.353707 -0.217988 0.223302 -0.208784 -0.184269 -0.116779 -0.670448 0.243090 0.243598 0.233011 0.232721 0.251505 0.264362 0.253392 0.257687 0.215545 0.230700 0.230856 0.00000 -1.45834373e+00 -9.92976107e-01 -9.38194539e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7067 -2.5239 -0.2385 4.4907 -83.9488 -88.8826 -90.1344 9.2721 0.9790 0.0171 3.7065 -1.2274 -2.4791 9.2721 0.9790 0.0171 -291.1472 12.6960 -1.8934 -1.2641 15.0677 7.5830 -46.1912 6.4971 -3.4625 7.2411 -7129.7991 -575.9606 -135.6885 180.8127 148.4110 65.3331 -32.9739 150.0154 -39.7134 -1327.5118 -1278.7592 -124.5694 -11.2329 54.6548 12.4513 0 -1072.5232538 9.142E-9 7.412E-6 2.7556867,-0.9125081,-1.8431786,6.8935951,0.7278431,0.0126846 C01[X(C10H11Cl1O3)] -1.4583437 -0.9929761 -0.0938195 @ 0.000003911 -0.000004407 0.000000090 -0.000023509 0.000013829 0.000005780 -0.000002355 0.000020441 -0.000011964 -0.000004743 0.000000814 -0.000000711 0.000025098 -0.000009408 -0.000008371 -0.000002849 0.000004412 -0.000000112 0.000007803 -0.000010842 0.000002453 -0.000010208 0.000000065 0.000000968 0.000014873 -0.000017232 0.000008899 0.000003944 -0.000007557 0.000008169 -0.000013205 -0.000005866 -0.000000710 0.000009867 -0.000005864 -0.000000912 -0.000008218 0.000014373 0.000001833 -0.000000294 0.000004391 0.000002235 0.000000915 -0.000004237 0.000001351 -0.000000281 -0.000004317 -0.000000932 0.000002419 0.000008823 -0.000002665 -0.000003573 -0.000001814 -0.000003580 -0.000001374 0.000004302 -0.000000677 -0.000001139 -0.000001138 -0.000001626 0.000004135 0.000001515 0.000001522 -0.000000227 -0.000001183 -0.000002014 0.000002679 0.000000513 -0.000000518 -0.000001955 -0.000000712 -0.000000230 -0.000001714 0.000001102 0.000001722 203.55819999999994 AuxInfo=1/0/N:14,9,11,12,7,8,6,13,5,10,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25ClOOO1C3CC3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3;s3s4s6;s7;s8;s1s11s12;s9;s6;s6;s9;s9;s7;s8;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000026689 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.55819999999994 0 1 AuxInfo=1/0/N:14,9,11,12,7,8,6,13,5,10,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25ClOOO1C3CC3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3;s3s4s6;s7;s8;s1s11s12;s9;s6;s6;s9;s9;s7;s8;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16000.inp" -scrdir="/scratch/" chk=000026689-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 000026689 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000143 0.000039 0.097552 0.034265 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.050848e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 890.5760439679 170 392 170 56 56 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 25 25 25 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 0 203.55819999999994 AuxInfo=1/0/N:14,9,11,12,7,8,6,13,5,10,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25ClOOO1C3CC3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3;s3s4s6;s7;s8;s1s11s12;s9;s6;s6;s9;s9;s7;s8;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.030251 0.000000 9.218651 3.621538 0.000000 8.794890 2.770870 2.339046 0.000000 4.628991 1.405495 4.790002 4.176220 0.000000 6.891937 1.453643 2.359488 2.492358 2.438910 0.000000 4.114989 2.501280 5.136172 5.126411 1.417074 2.878644 0.000000 4.109445 2.378914 5.990271 4.933556 1.417338 3.708049 2.458964 0.000000 10.656887 4.865900 1.498890 2.779701 6.141561 3.765490 6.603706 7.239533 0.000000 8.316172 2.412672 1.397025 1.243573 3.727720 1.527165 4.385294 4.783157 2.456813 0.000000 2.795151 3.767872 6.541412 6.482235 2.446980 4.292619 1.414989 2.830906 8.014940 5.793034 0.000000 2.799456 3.685042 7.226633 6.326015 2.447238 4.884200 2.838523 1.407514 8.541092 6.095199 2.457948 0.000000 1.825582 4.205247 7.442839 6.971783 2.803409 5.098301 2.434625 2.429726 8.861995 6.499636 1.404801 1.411397 0.000000 11.537050 6.046697 2.427314 4.266221 7.202722 4.764383 7.424139 8.417378 1.524317 3.726281 8.797875 9.645443 9.795302 0.000000 6.869420 2.127518 2.609891 3.175422 2.758577 1.109386 2.851605 4.077058 4.029559 2.156770 4.204056 5.112002 5.143828 4.833770 0.000000 6.869242 2.128254 2.580966 3.195106 2.759593 1.109029 2.853288 4.077343 4.011315 2.157205 4.204926 5.112007 5.143981 4.799181 1.795736 0.000000 10.894273 5.020134 2.120225 2.719675 6.340038 4.094490 6.927766 7.334079 1.104855 2.706039 8.332217 8.667564 9.089090 2.200933 4.611830 4.240280 0.000000 10.903641 5.034536 2.120766 2.724561 6.351280 4.092423 6.927053 7.355217 1.104921 2.708011 8.332774 8.686548 9.098933 2.200919 4.238187 4.593423 1.790466 0.000000 4.960156 2.802668 4.573808 5.052579 2.198407 2.590683 1.093686 3.459882 6.071788 4.101255 2.165039 3.932020 3.418366 6.712882 2.365521 2.368586 6.490717 6.479685 0.000000 4.983257 2.554534 6.098043 4.642745 2.167403 4.004777 3.440012 1.093642 7.193565 4.773849 3.924312 2.183935 3.431784 8.494860 4.506047 4.506123 7.187315 7.216792 4.354187 0.000000 2.923884 4.672284 7.061047 7.295547 3.440809 4.958989 2.180395 3.924581 8.557509 6.485632 1.093702 3.446798 2.173867 9.185691 4.737120 4.738182 8.938027 8.932026 2.490934 5.018013 0.000000 2.930089 4.554527 8.157867 7.049622 3.441486 5.847863 3.932163 2.176195 9.415277 6.958775 3.446362 1.093663 2.180759 10.584535 6.115795 6.115567 9.485920 9.510078 5.025601 2.526891 4.346217 0.000000 12.588506 6.971759 3.399387 4.912045 8.186947 5.758796 8.482038 9.350491 2.162996 4.586971 9.866780 10.617024 10.829791 1.105174 5.862511 5.833427 2.549743 2.549905 7.799712 9.348269 10.278466 11.525511 0.000000 11.440988 6.190574 2.683171 4.688236 7.252836 4.847358 7.344327 8.519529 2.178930 4.007602 8.679434 9.689009 9.741437 1.103321 4.661185 4.953669 3.115272 2.549326 6.563361 8.680969 8.991037 10.660362 1.790100 0.000000 11.431488 6.178333 2.682228 4.685004 7.242436 4.848545 7.344422 8.500746 2.178622 4.005781 8.678323 9.671439 9.731673 1.103281 5.002766 4.627534 2.549183 3.115050 6.573672 8.655968 8.996423 10.638272 1.790157 1.790331 0.000000 C10H11ClO3 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 0 203.55819999999994 AuxInfo=1/0/N:14,9,11,12,7,8,6,13,5,10,1,4,3,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,12.1/rA:25ClOOO1C3CC3C3CC3C3C3C3CHHHHHHHHHHH/rB:;;;s2;s2;s5;s5;s3;s3s4s6;s7;s8;s1s11s12;s9;s6;s6;s9;s9;s7;s8;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.4703402 0.1704681 0.1599616 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= 6105 NPrTT= 30707 LenC2= 5163 LenP2D= 16989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 7.54D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1072.25731574156 -1072.19540723150 0.061908510055 -1072.40630094852 -0.210893717014 -1072.23737095796 0.168929990562 -1072.50286116403 -0.265490206069 -1072.52288256156 -0.020021397539 -1072.52321315199 -0.000330590423 -1072.52328959377 -0.000076441783 -1072.52330251467 -0.000012920900 -1072.52326817455 0.000034340122 -1072.52326744473 0.000000729823 -1072.52326845840 -0.000001013677 -1072.52326849118 -0.000000032777 -1072.52326851754 -0.000000026360 -1072.52326851944 -0.000000001897 -1072.52326851955 -0.000000000112 -1072.52326851957 -0.000000000020 -1072.52326851957 -0.000000000005 -1072.52326852 18 1.068335141992e+03 -4.304858255264e+03 1.273423800784e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147975. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 2.95D+02 1.13D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 1.04D+02 2.65D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 5.20D-01 1.58D-01. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 5.75D-04 3.94D-03. 53 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 1.42D-07 3.65D-05. 11 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 8.45D-12 4.44D-07. 2 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 1.50D-15 7.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 366 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.374 -0.678 120.383 0.162 0.495 63.709 305.002 -9.438 256.396 0.492 1.270 95.879 (Enter /mnt/data/applications/G09/g09/l716.exe) PT854S 2017-04-28T16:54:32.000+02:00 -100.70138 -18.81707 -18.80841 -18.77484 -10.04329 -9.98444 -9.98038 -9.96766 -9.96635 -9.92793 -9.92623 -9.92574 -9.91981 -9.90523 -9.18039 -7.00617 -6.99235 -6.99214 -1.02126 -0.98815 -0.94406 -0.81114 -0.76430 -0.72881 -0.70106 -0.69281 -0.65325 -0.59261 -0.57189 -0.54583 -0.51919 -0.50144 -0.46630 -0.46216 -0.44154 -0.43492 -0.42974 -0.40991 -0.40851 -0.39452 -0.37649 -0.36629 -0.36023 -0.35593 -0.34858 -0.33756 -0.32850 -0.31524 -0.31426 -0.29970 -0.27015 -0.26803 -0.26409 -0.24455 -0.24025 -0.20231 -0.06007 -0.05242 -0.03997 -0.01431 0.02233 0.05729 0.07913 0.08538 0.08794 0.09822 0.10201 0.12761 0.13799 0.14277 0.14853 0.15142 0.15480 0.16587 0.16977 0.18041 0.18846 0.19776 0.20852 0.21571 0.23906 0.24158 0.25268 0.25557 0.26141 0.27119 0.28551 0.28819 0.29284 0.30518 0.32181 0.33033 0.34081 0.34483 0.35176 0.36350 0.37656 0.37680 0.38259 0.39567 0.40563 0.40785 0.41834 0.44107 0.44276 0.45062 0.47668 0.48656 0.48845 0.50858 0.52438 0.59866 0.60698 0.61507 0.62638 0.63553 0.67091 0.67986 0.68815 0.72559 0.75573 0.77838 0.77919 0.79973 0.82429 0.85129 0.85320 0.86678 0.89455 0.90621 0.92308 0.94098 0.96078 0.97803 1.01216 1.03279 1.04638 1.05515 1.06172 1.07408 1.08636 1.11883 1.16192 1.17661 1.24329 1.25232 1.31004 1.33426 1.45210 1.63463 1.70880 1.78994 5.87638 5.90726 5.91107 8.80375 22.25047 22.39205 22.47609 22.49472 22.55467 22.57274 22.60557 22.60815 22.67314 22.75648 41.49215 41.51812 41.54945 217.70500 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 Cl O O O C C C C C C C C C C H H H H H H H H H H H -0.064308 -0.243874 -0.274311 -0.198844 0.358601 -0.388816 -0.316348 -0.353753 -0.217974 0.223308 -0.208838 -0.184386 -0.116601 -0.670418 0.243100 0.243610 0.233016 0.232712 0.251520 0.264403 0.253420 0.257717 0.215534 0.230684 0.230844 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 Cl O O O C C C C C C C C C C -0.064308 -0.243874 -0.274311 -0.198844 0.358601 0.097894 -0.064828 -0.089350 0.247754 0.223308 0.044582 0.073332 -0.116601 0.006644 0.00000 -1.44090356e+00 -1.02275421e+00 -6.28252421e-04 2.00373808e+02 -6.77531004e-01 1.20383055e+02 1.61599771e-01 4.94508254e-01 6.37092298e+01 -2.5001 -0.0017 -0.0015 0.0015 2.8637 10.9440 16.7363 27.9218 48.4165 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.7660 27.8102 48.3971 54.3803 96.5594 134.8782 151.5539 153.0347 193.4864 246.1267 247.8909 315.2393 316.8462 358.4943 407.1111 416.3858 481.7220 498.8587 565.8965 610.0322 623.4285 697.8636 698.8715 784.6341 799.2294 800.5526 826.9360 839.0628 915.7908 926.4898 956.3359 991.6215 1003.5107 1014.7585 1034.6726 1071.5072 1108.3343 1112.3104 1130.5209 1136.0659 1176.5278 1200.8851 1229.0412 1251.4987 1290.7536 1348.1731 1363.2918 1380.2910 1403.0308 1405.2036 1451.3331 1464.2993 1474.1668 1476.9286 1486.6811 1584.9005 1605.7944 1679.5307 2962.1491 2997.6393 3012.0188 3018.9052 3071.4890 3094.5577 3109.4168 3153.7550 3161.5017 3174.2266 3181.3144 4.0895 6.0350 3.1228 5.0119 3.1151 5.6972 2.9948 3.2114 8.4780 4.4527 1.3930 5.7762 7.0522 4.1658 7.4644 3.0083 4.9561 2.7146 3.2632 7.7508 7.2196 3.4577 6.3148 5.1314 1.1044 1.3069 1.5171 4.4222 5.7162 1.3435 1.3414 4.0384 1.8609 2.9719 4.2715 2.5545 1.3774 2.2196 3.5781 1.4634 1.1597 1.0769 4.7472 1.1337 1.2596 1.4074 1.9696 2.8549 1.2702 3.7362 1.1539 1.0399 1.1060 1.9549 1.0708 7.3840 6.6984 10.7817 1.0554 1.0359 1.0582 1.1040 1.1069 1.0985 1.1028 1.0882 1.0887 1.0967 1.0978 0.0006 0.0028 0.0043 0.0087 0.0171 0.0611 0.0405 0.0443 0.1870 0.1589 0.0504 0.3382 0.4171 0.3154 0.7289 0.3073 0.6776 0.3980 0.6157 1.6994 1.6532 0.9922 1.8172 1.8613 0.4157 0.4935 0.6112 1.8343 2.8246 0.6795 0.7228 2.3396 1.1041 1.8031 2.6943 1.7280 0.9969 1.6180 2.6944 1.1128 0.9458 0.9150 4.2249 1.0462 1.2364 1.5072 2.1568 3.2047 1.4732 4.3467 1.4321 1.3137 1.4161 2.5125 1.3944 10.9282 10.1765 17.9190 5.4559 5.4844 5.6561 5.9282 6.1524 6.1981 6.2820 6.3769 6.4112 6.5106 6.5462 0.0059 0.0536 0.4655 0.4729 0.0294 4.7472 9.4518 8.6949 0.0702 4.0108 2.2212 7.9457 1.7273 1.5511 12.2811 0.0786 0.3558 24.5353 3.3312 15.6183 1.1959 0.6557 25.6525 4.1076 8.4811 16.5321 73.0533 0.1466 11.8557 0.0001 0.3815 33.5141 0.4134 11.4315 216.7133 41.7200 52.8351 28.7675 495.9667 7.4506 10.4008 1.0340 181.8136 0.0219 0.3923 19.3994 8.5478 0.0171 21.2496 1.0670 114.8203 12.7034 33.9003 125.7714 15.0404 12.6959 21.3745 181.1813 40.9634 19.5941 18.6918 17.6408 7.2527 28.6100 43.8519 11.2800 1.7165 5.7251 1.0053 17 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.01 0.00 0.01 -0.08 0.00 0.00 -0.06 0.00 0.01 0.27 0.00 0.00 -0.05 0.00 0.01 0.10 0.00 0.00 0.12 0.00 0.01 -0.19 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.01 0.00 -0.01 -0.22 -0.06 -0.10 0.17 0.05 0.11 0.17 -0.01 -0.16 0.12 0.01 0.15 0.11 -0.01 0.00 0.23 0.01 0.01 -0.32 -0.01 0.00 0.26 0.01 0.00 -0.29 0.00 -0.02 -0.17 0.01 0.14 -0.32 0.00 -0.17 -0.32 0.00 -0.01 0.19 0.00 0.01 -0.25 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 -0.18 0.00 0.01 -0.21 0.00 0.00 -0.22 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.02 0.01 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