Gaussian 09 GINC-KIMIK2019 CBGUSER 000182312 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 374.5633999999999 0 1 AuxInfo=1/0/N:15,17,12,22,18,19,11,21,20,16,14,13,1,3,2,9,10,8,7,5,6,4/E:(5,6)(8,9)(14,15)(20,21)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:33ClClClSO1O1O1O1NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;;;s4;;s9;s4;s7s9s10;s8s10s11;s12;s10;s1s15;s16;s16;s2s19;s3s18;s20s21;s11;s11;s12;s12;s15;s15;s17;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31562.inp" -scrdir="/scratch/" chk=000182312.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000182312 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 35 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 2 2 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 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 4 4 7 8 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 17 17 18 18 19 19 20 21 22 17 20 21 5 6 9 12 13 14 11 13 13 14 16 14 23 24 15 25 26 17 27 28 18 19 29 30 21 31 20 32 22 22 33 1.7897 1.7221 1.7223 1.4412 1.4328 1.7635 1.7391 1.2089 1.1984 1.486 1.4117 1.4487 1.4481 1.4405 1.5292 1.1163 1.1175 1.5286 1.1126 1.1276 1.524 1.1143 1.1161 1.4076 1.4075 1.1065 1.108 1.3949 1.0967 1.3945 1.0975 1.3969 1.3964 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 5 5 5 6 6 9 4 4 11 13 13 14 9 9 9 14 14 23 4 4 4 15 15 25 7 7 9 8 8 10 12 12 12 17 17 27 10 10 18 1 1 1 15 15 29 16 16 21 16 16 20 2 2 19 3 3 18 20 20 21 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 9 12 9 12 12 11 13 13 14 16 16 14 23 24 23 24 24 15 25 26 25 26 26 9 10 10 10 11 11 17 27 28 27 28 28 18 19 19 15 29 30 29 30 30 21 31 31 20 32 32 19 22 22 18 22 22 21 33 33 119.7297 102.5605 111.1894 106.7233 111.8454 102.8015 121.0816 127.5389 110.7924 110.316 123.9293 125.7544 104.5574 112.1074 111.0787 110.7177 111.5565 106.9113 110.3592 112.4935 112.1634 110.1267 109.1788 102.2296 124.1526 127.9256 107.8842 125.5242 128.0749 106.4007 112.0343 110.6809 109.9427 108.342 109.3914 106.2685 119.5444 120.0044 120.4512 109.8459 107.4653 107.3435 112.4833 111.3204 108.1744 118.5123 121.5692 119.9163 118.5511 121.5562 119.8916 118.7029 118.6206 122.6765 118.6572 118.6369 122.7058 117.1029 121.4389 121.4581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 6 6 12 12 5 5 5 6 6 6 9 9 9 4 4 4 13 13 13 4 4 11 11 14 14 16 16 13 13 16 16 13 13 14 14 9 9 23 23 24 24 4 4 4 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 10 10 19 19 10 10 18 18 16 16 31 31 16 16 32 32 2 2 19 19 3 3 18 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 22 11 13 11 13 11 13 15 25 26 15 25 26 15 25 26 14 23 24 14 23 24 7 10 7 10 7 9 7 9 8 11 8 11 18 19 18 19 8 10 8 10 8 10 17 27 28 17 27 28 17 27 28 1 29 30 1 29 30 1 29 30 21 31 21 31 20 32 20 32 3 22 3 22 2 22 2 22 21 33 21 33 20 33 20 33 33.8522 -155.7734 -92.8352 77.5393 149.3439 -40.2817 -74.9688 48.4605 163.0579 61.7857 -174.785 -60.1876 175.9281 -60.6427 53.9547 174.1478 54.1487 -65.3932 2.3012 -117.698 122.7601 8.9743 -173.1024 -179.8369 -1.9136 178.5184 0.6971 -1.6614 -179.4827 -179.1286 0.7322 1.0552 -179.084 168.2151 -11.8358 -11.9927 167.9564 178.0687 -1.7874 -61.0055 119.1384 57.9289 -121.9273 175.6022 54.5617 -62.5355 50.8097 -70.2308 172.672 -60.6799 178.2796 61.1824 65.7568 -53.8935 -175.4878 -171.8613 68.4884 -53.1058 -56.4206 -176.0709 62.3348 179.9216 0.471 -0.0272 -179.4779 179.991 0.354 -0.0604 -179.6974 179.9794 0.0974 -0.5606 179.5575 -179.9723 0.0852 -0.3291 179.7284 -179.9619 -0.0145 -0.0194 179.928 -179.9564 0.0962 -0.0744 179.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 198 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 33 33 33 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= 14535 NPrTT= 71367 LenC2= 11390 LenP2D= 34334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.93D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00390 0.00441 0.00560 0.00602 0.01082 0.01138 0.01180 0.01287 0.01812 0.02008 0.02064 0.02083 0.02121 0.02133 0.02142 0.02146 0.02148 0.02462 0.03713 0.04123 0.04370 0.04564 0.04919 0.05292 0.05625 0.05682 0.07051 0.07615 0.08250 0.08392 0.08529 0.09261 0.09893 0.11519 0.11775 0.12271 0.13167 0.15968 0.16000 0.16030 0.16077 0.16148 0.17365 0.18733 0.21767 0.22181 0.22373 0.22736 0.23371 0.23528 0.24085 0.24556 0.24750 0.24982 0.25001 0.25001 0.25067 0.26474 0.26642 0.28249 0.29218 0.30115 0.30244 0.30692 0.31440 0.31886 0.31969 0.32138 0.32184 0.32393 0.32946 0.33102 0.33340 0.33792 0.33939 0.34544 0.34956 0.35705 0.37259 0.39614 0.41263 0.41507 0.41817 0.44794 0.46009 0.46258 0.48980 0.65063 0.68710 0.97795 0.99940 1.03630 RFO step: Lambda=-9.43568095D-07. 1 2 0.00100642 0.00000083 0.00000352 0.00000351 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 A59 A60 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.57152 3.43533 3.43602 3.06470 3.05457 3.60623 3.66237 2.36703 2.36014 2.77539 2.64108 2.74196 2.68960 2.72057 2.90811 2.09011 2.08306 2.89302 2.08247 2.08206 2.89759 2.09634 2.08648 2.68108 2.68025 2.07988 2.07785 2.65456 2.06018 2.65467 2.06045 2.66071 2.66071 2.06378 2.08947 1.78230 1.93921 1.93885 1.92595 1.75342 2.09404 2.10212 1.97115 1.93119 2.15963 2.19217 1.79040 1.97385 1.96002 1.91634 1.93236 1.88969 1.88529 1.78687 1.80286 2.00250 2.00195 1.95728 2.21098 2.21555 1.85615 2.22141 2.19297 1.86879 1.94547 1.92516 1.92097 1.86897 1.92066 1.88088 2.08345 2.09087 2.10883 1.93823 1.84020 1.84119 1.96990 1.93948 1.92816 2.06271 2.11435 2.10587 2.06215 2.11361 2.10721 2.06804 2.06722 2.14792 2.06843 2.06752 2.14722 2.03750 2.12290 2.12278 0.54929 -3.12600 -1.69820 0.90969 2.54718 -1.12811 -1.33700 0.78284 2.81862 1.02319 -3.14016 -1.10438 3.07055 -1.09279 0.94299 2.75980 0.69694 -1.44818 0.11459 -1.94827 2.18980 0.42437 -2.74930 3.06702 -0.10664 -3.12272 0.05106 0.03852 -3.07090 -3.11795 0.01903 0.00355 3.14053 2.63974 -0.51124 -0.47924 2.65296 3.06009 -0.07699 -1.12005 2.02606 0.96558 -2.17150 3.02257 0.94874 -1.12442 1.04235 -1.03148 -3.10464 -1.26095 2.94841 0.87524 1.06365 -0.99854 3.10743 -3.11247 1.10852 -1.06870 -1.07272 -3.13491 0.97105 3.13313 0.01575 0.00102 -3.11636 -3.14010 0.02375 -0.00803 -3.12737 -3.13986 0.00522 -0.02236 3.12272 -3.13792 0.00948 -0.01850 3.12889 -3.13938 0.00034 -0.00359 3.13613 3.14108 0.00135 -0.00400 3.13946 0.00009 -0.00005 -0.00004 0.00010 0.00031 0.00026 -0.00025 -0.00004 -0.00025 -0.00006 -0.00011 0.00019 -0.00002 -0.00005 -0.00002 -0.00002 -0.00006 0.00005 -0.00002 -0.00007 0.00004 -0.00002 -0.00001 0.00004 0.00006 0.00000 -0.00003 0.00007 -0.00002 0.00006 -0.00004 0.00008 0.00006 0.00001 0.00003 0.00002 -0.00002 0.00005 -0.00003 -0.00005 -0.00004 -0.00005 0.00009 -0.00002 0.00006 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00010 -0.00006 -0.00004 0.00000 -0.00002 0.00002 0.00011 -0.00004 -0.00007 0.00003 -0.00004 0.00001 0.00006 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00007 -0.00003 0.00006 -0.00001 0.00001 0.00000 -0.00006 0.00000 0.00005 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00005 -0.00002 -0.00003 0.00002 0.00004 -0.00006 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 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 0.00032 -0.00011 -0.00011 0.00035 0.00060 0.00114 -0.00050 -0.00001 -0.00029 0.00004 -0.00056 0.00034 -0.00008 -0.00002 -0.00002 -0.00001 -0.00002 0.00018 -0.00002 -0.00005 -0.00010 0.00003 0.00006 0.00006 0.00012 -0.00004 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-0.00110 0.00102 0.00075 0.00108 0.00095 0.00068 0.00101 0.00134 0.00107 0.00140 -0.00019 -0.00052 -0.00031 -0.00014 -0.00047 -0.00026 -0.00039 -0.00072 -0.00051 -0.00028 -0.00019 0.00012 0.00020 0.00030 0.00035 -0.00009 -0.00005 -0.00008 -0.00003 -0.00016 -0.00011 -0.00009 -0.00002 -0.00014 -0.00007 0.00017 0.00009 0.00010 0.00002 -0.00002 0.00006 -0.00007 0.00001 3.57201 3.43526 3.43599 3.06496 3.05533 3.60860 3.66073 2.36705 2.35979 2.77537 2.64054 2.74258 2.68953 2.72036 2.90816 2.09011 2.08292 2.89320 2.08243 2.08193 2.89763 2.09632 2.08650 2.68113 2.68034 2.07986 2.07777 2.65462 2.06015 2.65470 2.06039 2.66086 2.66081 2.06375 2.08992 1.78215 1.93917 1.93902 1.92599 1.75273 2.09341 2.10206 1.97139 1.93117 2.15963 2.19219 1.79034 1.97365 1.96021 1.91599 1.93270 1.88977 1.88589 1.78665 1.80285 2.00242 2.00183 1.95716 2.21161 2.21511 1.85595 2.22146 2.19300 1.86872 1.94586 1.92494 1.92102 1.86910 1.92048 1.88070 2.08342 2.09093 2.10879 1.93837 1.84029 1.84115 1.97009 1.93923 1.92804 2.06276 2.11428 2.10588 2.06219 2.11351 2.10727 2.06809 2.06721 2.14787 2.06847 2.06753 2.14718 2.03752 2.12291 2.12275 0.54923 -3.12694 -1.69882 0.90820 2.54682 -1.12936 -1.33797 0.78194 2.81750 1.02286 -3.14041 -1.10486 3.07008 -1.09319 0.94237 2.75999 0.69768 -1.44753 0.11567 -1.94665 2.19132 0.42507 -2.74916 3.06666 -0.10758 -3.12289 0.05143 0.03875 -3.07012 -3.11774 0.01929 0.00336 3.14039 2.63945 -0.51192 -0.47908 2.65274 3.05938 -0.07774 -1.12118 2.02488 0.96453 -2.17259 3.02359 0.94950 -1.12334 1.04329 -1.03080 -3.10363 -1.25961 2.94948 0.87665 1.06346 -0.99906 3.10712 -3.11262 1.10805 -1.06896 -1.07311 -3.13563 0.97055 3.13285 0.01555 0.00114 -3.11616 -3.13980 0.02410 -0.00813 -3.12741 -3.13994 0.00519 -0.02252 3.12261 -3.13801 0.00946 -0.01864 3.12883 -3.13921 0.00044 -0.00349 3.13616 3.14105 0.00141 -0.00407 3.13947 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000054 0.003625 0.001007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.053102e-06 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 4 4 7 8 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 17 17 18 18 19 19 20 21 22 17 20 21 5 6 9 12 13 14 11 13 13 14 16 14 23 24 15 25 26 17 27 28 18 19 29 30 21 31 20 32 22 22 33 1.89 1.8179 1.8183 1.6218 1.6164 1.9083 1.938 1.2526 1.2489 1.4687 1.3976 1.451 1.4233 1.4397 1.5389 1.106 1.1023 1.5309 1.102 1.1018 1.5333 1.1093 1.1041 1.4188 1.4183 1.1006 1.0995 1.4047 1.0902 1.4048 1.0903 1.408 1.408 1.0921 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A59 A60 5 5 5 6 6 9 4 4 11 13 13 14 9 9 9 14 14 23 4 4 4 15 15 25 7 7 9 8 8 10 12 12 12 17 17 27 10 10 18 1 1 1 15 15 29 16 16 21 16 16 20 2 2 19 3 3 18 20 20 21 4 4 4 4 4 4 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 9 12 9 12 12 11 13 13 14 16 16 14 23 24 23 24 24 15 25 26 25 26 26 9 10 10 10 11 11 17 27 28 27 28 28 18 19 19 15 29 30 29 30 30 21 31 31 20 32 32 19 22 22 18 22 22 21 33 33 119.7179 102.1185 111.1086 111.0881 110.3485 100.4634 119.9799 120.4425 112.9388 110.6492 123.7379 125.6023 102.5826 113.0932 112.3008 109.7981 110.7162 108.2711 108.0189 102.3803 103.2961 114.7346 114.7031 112.1437 126.6801 126.9418 106.3498 127.2776 125.6481 107.0738 111.4675 110.3033 110.0637 107.084 110.046 107.7667 119.3727 119.7983 120.8268 111.0522 105.4359 105.4923 112.8672 111.1241 110.4754 118.1846 121.1434 120.6573 118.1523 121.1009 120.7344 118.4898 118.4427 123.0667 118.5126 118.4603 123.0268 116.7403 121.6333 121.6263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 6 6 12 12 5 5 5 6 6 6 9 9 9 4 4 4 13 13 13 4 4 11 11 14 14 16 16 13 13 16 16 13 13 14 14 9 9 23 23 24 24 4 4 4 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 10 10 19 19 10 10 18 18 16 16 31 31 16 16 32 32 2 2 19 19 3 3 18 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 22 22 22 11 13 11 13 11 13 15 25 26 15 25 26 15 25 26 14 23 24 14 23 24 7 10 7 10 7 9 7 9 8 11 8 11 18 19 18 19 8 10 8 10 8 10 17 27 28 17 27 28 17 27 28 1 29 30 1 29 30 1 29 30 21 31 21 31 20 32 20 32 3 22 3 22 2 22 2 22 21 33 21 33 20 33 20 31.4722 -179.1065 -97.2999 52.1214 145.9429 -64.6358 -76.6047 44.8533 161.4948 58.6243 -179.9177 -63.2762 175.9298 -62.6123 54.0293 158.1249 39.9316 -82.9744 6.5656 -111.6277 125.4663 24.3144 -157.5231 175.7273 -6.1101 -178.9185 2.9252 2.2068 -175.9494 -178.6456 1.0901 0.2035 179.9391 151.2462 -29.2918 -27.4586 152.0034 175.33 -4.4111 -64.174 116.0848 55.3234 -124.4177 173.1805 54.3591 -64.4246 59.722 -59.0994 -177.8831 -72.2471 168.9314 50.1478 60.9426 -57.2121 178.0423 -178.3316 63.5136 -61.2319 -61.4625 -179.6172 55.6373 179.515 0.9022 0.0586 -178.5542 -179.9144 1.361 -0.4604 -179.185 -179.9008 0.2989 -1.281 178.9187 -179.7896 0.543 -1.0602 179.2724 -179.8733 0.0197 -0.2058 179.6873 179.9704 0.0774 -0.2291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 374.5633999999999 AuxInfo=1/0/N:15,17,12,22,18,19,11,21,20,16,14,13,1,3,2,9,10,8,7,5,6,4/E:(5,6)(8,9)(14,15)(20,21)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:33ClClClSO1O1O1O1NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;;;s4;;s9;s4;s7s9s10;s8s10s11;s12;s10;s1s15;s16;s16;s2s19;s3s18;s20s21;s11;s11;s12;s12;s15;s15;s17;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.990179 0.000000 11.323519 5.368293 0.000000 4.787304 8.033035 9.168991 0.000000 5.718744 9.205759 9.731368 1.441156 0.000000 5.064484 8.180572 9.635913 1.432822 2.485545 0.000000 4.607604 4.877293 6.953500 3.195159 4.394949 3.633245 0.000000 8.955655 6.946016 4.885066 5.201940 5.378448 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-2743.8215 -2315.0574 -737.2688 310.4471 54.5841 -148.5354 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 0 374.5633999999999 AuxInfo=1/0/N:15,17,12,22,18,19,11,21,20,16,14,13,1,3,2,9,10,8,7,5,6,4/E:(5,6)(8,9)(14,15)(20,21)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:33ClClClSO1O1O1O1NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;;;s4;;s9;s4;s7s9s10;s8s10s11;s12;s10;s1s15;s16;s16;s2s19;s3s18;s20s21;s11;s11;s12;s12;s15;s15;s17;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.749401 0.000000 11.437856 5.549258 0.000000 5.034917 8.070652 9.292614 0.000000 6.068015 9.500305 10.049795 1.621771 0.000000 5.392833 7.778277 9.736934 1.616409 2.800353 0.000000 4.955472 5.027098 6.973531 3.223779 4.673505 3.503063 0.000000 9.215868 6.991021 5.065099 5.306244 5.561391 5.935065 4.739843 0.000000 5.878898 6.945818 7.435574 1.908336 2.751605 2.911058 2.369319 3.560296 0.000000 7.180017 5.247488 5.242766 4.070381 4.977207 4.561946 2.420521 2.395582 2.280426 0.000000 7.300008 7.542902 7.082965 2.932535 3.096479 3.843631 3.596816 2.483618 1.468673 2.383291 0.000000 3.222851 8.166016 9.771302 1.938044 2.941092 2.923601 3.240260 6.477853 2.956534 4.842270 4.270016 0.000000 5.802889 5.568926 6.531505 2.880575 4.065728 3.423800 1.252580 3.573898 1.397599 1.450984 2.389622 3.453714 0.000000 7.993726 6.527253 5.579786 4.147289 4.598855 4.810721 3.572537 1.248934 2.347330 1.423273 1.538904 5.264335 2.363808 0.000000 2.829329 9.236768 11.255758 2.816967 3.515955 3.310831 4.518032 7.878917 4.324222 6.273467 5.566512 1.530922 4.857641 6.669120 0.000000 7.842221 4.094257 4.095444 5.372296 6.391584 5.688018 3.010060 3.023007 3.664092 1.439664 3.786787 5.934332 2.549186 2.546380 7.350512 0.000000 1.889968 9.830014 11.975487 4.230838 4.851565 4.787909 5.352776 8.989096 5.488165 7.275774 6.771097 2.532397 5.864089 7.781019 1.533338 8.229879 0.000000 9.026015 4.626160 2.778099 6.526207 7.354592 6.973516 4.341193 2.938448 4.692316 2.467635 4.480219 7.098302 3.775223 3.019045 8.568343 1.418767 9.401417 0.000000 7.576963 2.777499 4.627391 5.759085 7.022817 5.776659 2.912149 4.352363 4.346861 2.472598 4.802076 6.133577 3.014138 3.769408 7.420304 1.418328 8.224886 2.467168 0.000000 8.567265 1.817898 4.075883 7.154742 8.423773 7.124046 4.201464 5.287964 5.731205 3.743062 6.110050 7.429180 4.396832 4.934339 8.692445 2.421826 9.397216 2.808263 1.404792 0.000000 9.841671 4.075366 1.818265 7.769134 8.695014 8.097775 5.267563 4.234093 5.990934 3.740164 5.867345 8.224349 4.936194 4.403417 9.666530 2.422560 10.417836 1.404731 2.809129 2.397671 0.000000 9.672799 2.779448 2.780024 8.085337 9.209525 8.208244 5.257295 5.286789 6.470942 4.282745 6.602634 8.411866 5.233603 5.236979 9.764246 2.843101 10.456239 2.472178 2.472700 1.407988 1.407985 0.000000 7.854249 8.026286 7.705696 3.057043 3.005297 3.650336 4.243635 2.858295 2.157454 3.100747 1.106041 4.739978 3.105769 2.178203 5.849040 4.440503 7.191076 5.150193 5.361748 6.666238 6.500537 7.197140 0.000000 7.563365 8.394223 7.424502 3.380662 3.108308 4.572875 4.342037 2.821443 2.144938 3.163375 1.102310 4.507062 3.183238 2.187109 5.788606 4.501362 6.889307 4.985421 5.628457 6.888242 6.389134 7.257243 1.789660 0.000000 3.646289 8.609458 9.642629 2.426150 2.957579 3.769056 3.667191 6.330160 3.029305 4.913761 4.163467 1.101995 3.671972 5.186503 2.229330 6.040463 2.848945 7.051536 6.433220 7.710203 8.222071 8.553420 4.778655 4.138753 0.000000 2.938418 7.175614 9.152207 2.439693 3.770790 3.093034 2.419066 6.346019 2.957874 4.403050 4.404804 1.101780 2.976434 5.107833 2.228783 5.302278 2.946614 6.525277 5.316820 6.549743 7.539851 7.593385 4.969429 4.804053 1.828557 0.000000 3.796934 10.131182 11.837077 2.927696 3.096249 3.521070 5.286547 8.088536 4.616886 6.756597 5.660048 2.180121 5.410959 6.934793 1.109333 7.954068 2.140363 9.122251 8.160198 9.482995 10.301725 10.505813 5.817514 5.759604 2.581575 3.126534 0.000000 3.025008 8.967200 11.449954 3.019607 3.948201 2.930786 4.533627 8.143962 4.613622 6.429221 5.889644 2.173147 4.998928 6.918775 1.104116 7.435673 2.175044 8.740647 7.341046 8.587939 9.780577 9.755923 6.049336 6.287553 3.126135 2.522835 1.788068 0.000000 2.427070 10.264646 11.967668 4.553183 4.942821 5.413652 5.691679 8.995503 5.622400 7.421234 6.810117 2.801863 6.083266 7.835946 2.207741 8.399853 1.100628 9.463800 8.532454 9.699015 10.509128 10.654718 7.323822 6.759513 2.673671 3.324643 2.534507 3.111473 0.000000 2.427169 10.661784 13.028590 4.999878 5.513867 5.353541 6.302872 9.966905 6.431054 8.268243 7.690032 3.493156 6.839255 8.755417 2.185257 9.229036 1.099549 10.434656 9.166055 10.330111 11.443256 11.436037 8.016651 7.819522 3.871182 3.926930 2.493355 2.500811 1.807499 0.000000 9.446227 5.716148 2.904664 6.610906 7.211476 7.226637 4.869370 2.321598 4.712945 2.707946 4.210205 7.283335 4.081193 2.739489 8.784030 2.191193 9.646589 1.090200 3.459349 3.898270 2.173378 3.453826 4.888751 4.523533 7.105876 6.852933 9.230064 9.054240 9.616451 10.695665 0.000000 6.803965 2.905343 5.717616 5.193586 6.597377 5.023842 2.295819 4.870445 4.079668 2.715515 4.799404 5.501598 2.731290 4.069536 6.668283 2.190468 7.485843 3.459341 1.090345 2.174369 3.899355 3.454902 5.284618 5.703052 5.958912 4.630760 7.455227 6.479423 7.902353 8.370189 4.368879 0.000000 10.496628 2.924073 2.924608 9.148484 10.295637 9.226246 6.250884 6.282796 7.556342 5.374845 7.689597 9.418671 6.301873 6.306168 10.747437 3.935204 11.384777 3.461833 3.462260 2.188166 2.188091 1.092103 8.271535 8.331489 9.568082 8.561973 11.522356 10.714373 11.589998 12.353203 4.354926 4.356030 0.000000 0.2835400 0.0903713 0.0754264 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= 250 250 250 250 250 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 14535 NPrTT= 71367 LenC2= 11247 LenP2D= 33658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.43D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 249 250 250 250 250 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2650.10682113023 -2649.64104718304 0.465773947188 -2650.60085889503 -0.959811711990 -2650.73926419038 -0.138405295345 -2650.81402016895 -0.074755978570 -2650.86686934454 -0.052849175591 -2650.87306265797 -0.006193313435 -2650.87342121253 -0.000358554553 -2650.87351938630 -0.000098173774 -2650.87352335667 -0.000003970372 -2650.87376754387 -0.000244187200 -2650.87376547904 0.000002064838 -2650.87376838499 -0.000002905959 -2650.87376836287 0.000000022128 -2650.87376846605 -0.000000103180 -2650.87376847158 -0.000000005532 -2650.87376847209 -0.000000000507 -2650.87376847212 -0.000000000031 -2650.87376847215 -0.000000000035 -2650.87376847 19 2.644256725702e+03 -1.100320031103e+04 3.337951656224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367082. IVT= 247132 IEndB= 247132 NGot= 939524096 MDV= 229555315 LenX= 229555315 LenY= 229479798 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23581821e+00 -4.52806957e-01 -9.45241495e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 17 16 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.017680556 0.032480178 -0.008611245 -0.001415927 0.043054265 -0.014115322 -0.037571331 -0.025209279 0.001011380 -0.085385388 0.030057101 -0.107387966 0.079552779 -0.175900355 0.003503358 0.028080334 0.124451634 0.157984773 0.006854334 0.060101963 -0.031277316 -0.050318399 -0.051943029 0.023017393 -0.062287214 -0.017461416 -0.003553334 0.009147197 -0.004152697 0.004228011 0.017761146 -0.007180437 0.001777189 0.003111680 0.046687555 -0.073263499 -0.001577515 -0.053536535 0.028359431 0.049697957 0.058390630 -0.026023582 0.015788632 -0.003051831 0.013483224 0.010913259 -0.004490779 0.002930031 0.019984803 -0.024572391 -0.001085820 0.001151583 -0.012743685 0.003519834 0.011050575 0.007354825 0.000932882 0.000052307 -0.025947020 0.008212435 0.021849963 0.015649948 -0.000883099 -0.004639919 0.002129961 -0.001535760 -0.003056301 0.001078487 -0.005542030 -0.004752178 0.006018966 0.002697222 0.000587642 -0.007521425 0.011881848 0.005335483 -0.012172592 0.013051530 -0.002089917 0.001796385 -0.001751541 -0.000783564 -0.003803454 -0.004732954 0.000316607 0.000230069 0.002802713 -0.004422572 -0.001781766 0.002107791 0.000258112 0.005281821 -0.001479557 -0.004134978 -0.003895524 0.000167750 -0.001378632 0.000600427 -0.000425769 0.175900355 0.037725404 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2650.96982544640 -2650.96987735438 -0.000051907976 -2650.96986470219 0.000012652188 -2650.96987835455 -0.000013652356 -2650.97025212158 -0.000373767029 -2650.97025025998 0.000001861591 -2650.97025247650 -0.000002216514 -2650.97025242686 0.000000049642 -2650.97025266746 -0.000000240603 -2650.97025267491 -0.000000007446 -2650.97025267540 -0.000000000494 -2650.97025267565 -0.000000000251 -2650.97025267571 -0.000000000055 -2650.97025268 13 2.642108294580e+03 -1.086251278844e+04 3.269350027667e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367082. IVT= 247132 IEndB= 247132 NGot= 939524096 MDV= 229555315 LenX= 229555315 LenY= 229479798 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -100.719084 -100.718404 -100.708999 -88.336257 -18.805215 -18.803321 -18.797155 -18.792837 -14.104545 -14.087663 -10.081913 -10.061183 -9.996931 -9.992759 -9.992364 -9.991934 -9.989960 -9.989469 -9.959708 -9.946132 -9.942521 -9.941713 -9.198055 -9.197373 -9.187626 -7.927123 -7.024037 -7.023364 -7.013492 -7.010006 -7.009577 -7.009327 -7.008882 -6.999772 -6.999454 -5.946839 -5.946025 -5.943790 -1.032629 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9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22403 0.97403 1.01239 1.08334 0.92918 1.79610 1.79336 1.79779 0.22818 0.22852 0.22811 0.83490 0.79883 0.85557 0.83700 0.79177 0.89175 0.74384 1.22401 0.97477 1.01008 1.09112 0.92948 1.80333 1.78159 1.80244 0.22712 0.22891 0.22774 0.93228 0.65466 0.91504 0.96215 0.55591 0.97093 0.74384 1.22401 0.97476 1.01010 1.09098 0.92963 1.78963 1.79580 1.80194 0.22827 0.22772 0.22779 0.75708 0.83634 0.90850 0.70582 0.82224 0.96239 0.74109 1.22729 0.97854 1.00487 1.15657 0.56548 1.79476 1.79644 1.79820 0.21071 0.20806 0.20908 0.65603 0.70431 0.71354 0.50727 0.26223 0.44500 1.13288 0.85887 0.98208 1.01977 1.11114 0.91820 1.22826 0.44359 0.32976 0.49162 1.13290 0.85884 0.98460 1.02148 1.18049 0.97763 1.09263 0.47107 0.35598 0.41150 1.13252 0.85916 0.97475 0.86227 1.28598 1.04563 1.05005 0.41954 0.25613 0.35017 1.13255 0.85911 0.98056 0.85654 1.17997 1.13135 1.05877 0.30723 0.32181 0.35457 1.15948 0.83072 0.82632 0.83454 0.91269 0.96909 1.10973 0.25008 0.17982 0.37714 1.15923 0.83095 0.82411 0.75580 0.96355 1.01921 1.09548 0.15922 0.17694 0.36483 1.17427 0.81418 0.73614 0.67544 0.84639 0.87263 0.94472 0.07509 0.11696 0.20514 1.17444 0.81399 0.73854 0.75969 0.92708 0.95758 0.72395 0.12566 0.20573 0.08601 1.17448 0.81434 0.79625 0.10751 0.83067 0.85724 0.80655 0.09806 0.04580 0.12141 1.17455 0.81411 0.79447 0.23663 0.90800 0.81236 0.75683 0.05340 0.10916 0.13793 1.17425 0.81428 0.72451 0.61289 0.85328 0.93864 0.88795 0.07293 0.16359 0.07634 1.17437 0.81413 0.76470 0.29708 0.81975 0.92698 0.83010 -0.09437 -0.23070 0.19059 1.17445 0.81414 0.73111 0.78090 0.87238 0.85096 0.86012 0.17855 0.18272 0.13379 1.17431 0.81403 0.74992 0.54919 0.88161 0.96644 0.78961 0.00043 0.20595 0.19172 1.17431 0.81402 0.75046 0.55528 0.93464 0.91180 0.79074 0.07167 0.09930 0.20834 1.17449 0.81395 0.74862 0.66359 0.94442 0.76249 0.83117 -0.03797 -0.05855 0.23509 1.17449 0.81395 0.74857 0.66369 0.82828 0.88275 0.82663 -0.03838 -0.05421 0.22977 1.17435 0.81405 0.75188 0.53523 0.93431 0.89437 0.79879 0.14355 -0.00190 0.20807 0.50108 0.20594 0.50419 0.20690 0.50362 0.22447 0.49460 0.16651 0.50482 0.25218 0.50538 0.21957 0.50968 0.22368 0.50949 0.20417 0.50423 0.18559 0.50306 0.18368 0.50618 0.20666 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 Cl Cl Cl S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.048675 -0.035404 -0.036848 1.020530 -0.516177 -0.487126 -0.236188 -0.182454 -0.449606 -0.349323 -0.460941 -0.512675 0.347699 0.202553 -0.318660 0.507365 -0.579116 -0.323199 -0.310568 -0.077291 -0.075533 -0.252691 0.292986 0.288907 0.271906 0.338897 0.242999 0.275053 0.266646 0.286336 0.310181 0.313259 0.287158 0.00000 1.56714453e+00 -6.36205335e-01 -8.91471915e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9833 -1.6171 -2.2659 4.8596 -141.1628 -168.8889 -166.7684 -6.4628 -9.9468 7.6441 17.7772 -9.9489 -7.8283 -6.4628 -9.9468 7.6441 177.8734 -35.8828 89.0346 -7.0411 33.4912 -49.3755 -27.2565 -26.0504 22.1316 19.7467 -11561.0806 -2914.9312 -1685.8144 -206.3420 -176.7864 -248.7168 643.8697 158.3216 603.3585 -2813.5363 -2558.8253 -802.3169 314.9408 99.4214 -169.3769 0 -2650.9702527 9.104E-9 1.052E-4 13.2169136,-7.3967465,-5.820167,-4.8049517,-7.3951943,5.6832268 C01 [X(C12H11Cl3N2O4S1)] 1.5671445 -0.6362053 -0.8914719 @ -0.000034305 0.000054522 -0.000057291 0.000004513 -0.000044215 -0.000000022 0.000030658 0.000025084 0.000004773 0.000205970 -0.000040602 -0.000304164 0.000052460 -0.000087750 -0.000005605 0.000015411 0.000272051 0.000163467 -0.000069624 -0.000033498 0.000003407 0.000197266 0.000132435 -0.000068276 -0.000474177 -0.000108659 -0.000080794 -0.000206125 -0.000065179 0.000037483 0.000086444 -0.000083378 -0.000069341 -0.000129561 -0.000058386 0.000241021 0.000412679 0.000116162 -0.000006366 -0.000190568 -0.000090473 0.000063685 0.000068088 0.000007360 -0.000027619 0.000157661 -0.000057173 0.000013150 0.000007895 0.000017464 -0.000031271 0.000030209 0.000000739 0.000019002 0.000006191 0.000005318 0.000004048 -0.000002423 0.000213903 -0.000013892 -0.000168789 -0.000112849 -0.000034044 0.000027334 -0.000022274 0.000000731 -0.000026781 0.000025396 -0.000013880 -0.000014957 0.000047806 0.000044011 -0.000010386 0.000000172 0.000044243 0.000047838 -0.000051352 0.000028098 -0.000021872 0.000005107 0.000004500 0.000010553 -0.000019195 0.000007126 0.000036306 -0.000009922 0.000019200 -0.000012377 -0.000042393 0.000028883 0.000001989 0.000019678 0.000005204 -0.000028002 -0.000021285 -0.000011318 -0.000009522 0.000005383 -0.000008146 374.5633999999999 AuxInfo=1/0/N:15,17,12,22,18,19,11,21,20,16,14,13,1,3,2,9,10,8,7,5,6,4/E:(5,6)(8,9)(14,15)(20,21)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:33ClClClSO1O1O1O1NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;;;s4;;s9;s4;s7s9s10;s8s10s11;s12;s10;s1s15;s16;s16;s2s19;s3s18;s20s21;s11;s11;s12;s12;s15;s15;s17;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000182312 EM64L-G09RevD.01 17-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H11Cl3N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.5633999999999 0 1 AuxInfo=1/0/N:15,17,12,22,18,19,11,21,20,16,14,13,1,3,2,9,10,8,7,5,6,4/E:(5,6)(8,9)(14,15)(20,21)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:33ClClClSO1O1O1O1NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;;;s4;;s9;s4;s7s9s10;s8s10s11;s12;s10;s1s15;s16;s16;s2s19;s3s18;s20s21;s11;s11;s12;s12;s15;s15;s17;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32315.inp" -scrdir="/scratch/" chk=000182312-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 000182312 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 35 35 35 32 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 2 2 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 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| 0.000517 0.000113 0.071340 0.026567 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.112761e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2300.0841461880 274 620 274 98 98 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 33 33 33 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 0 374.5633999999999 AuxInfo=1/0/N:15,17,12,22,18,19,11,21,20,16,14,13,1,3,2,9,10,8,7,5,6,4/E:(5,6)(8,9)(14,15)(20,21)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:33ClClClSO1O1O1O1NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;;;s4;;s9;s4;s7s9s10;s8s10s11;s12;s10;s1s15;s16;s16;s2s19;s3s18;s20s21;s11;s11;s12;s12;s15;s15;s17;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.749402 0.000000 11.437856 5.549258 0.000000 5.034917 8.070652 9.292613 0.000000 6.068016 9.500306 10.049795 1.621772 0.000000 5.392833 7.778278 9.736934 1.616409 2.800353 0.000000 4.955472 5.027097 6.973531 3.223779 4.673506 3.503064 0.000000 9.215869 6.991020 5.065098 5.306244 5.561392 5.935065 4.739843 0.000000 5.878898 6.945818 7.435574 1.908336 2.751605 2.911059 2.369320 3.560297 0.000000 7.180018 5.247488 5.242765 4.070381 4.977208 4.561947 2.420522 2.395582 2.280427 0.000000 7.300009 7.542902 7.082965 2.932535 3.096479 3.843631 3.596816 2.483618 1.468673 2.383291 0.000000 3.222851 8.166016 9.771302 1.938044 2.941093 2.923602 3.240260 6.477853 2.956534 4.842271 4.270017 0.000000 5.802889 5.568926 6.531505 2.880575 4.065729 3.423800 1.252580 3.573898 1.397599 1.450984 2.389622 3.453714 0.000000 7.993727 6.527253 5.579786 4.147290 4.598855 4.810721 3.572538 1.248934 2.347331 1.423273 1.538904 5.264336 2.363809 0.000000 2.829330 9.236768 11.255758 2.816967 3.515955 3.310831 4.518033 7.878917 4.324223 6.273468 5.566512 1.530923 4.857642 6.669121 0.000000 7.842222 4.094257 4.095444 5.372296 6.391584 5.688018 3.010059 3.023006 3.664092 1.439664 3.786786 5.934332 2.549186 2.546380 7.350512 0.000000 1.889968 9.830015 11.975487 4.230838 4.851565 4.787910 5.352776 8.989096 5.488165 7.275775 6.771097 2.532397 5.864089 7.781020 1.533338 8.229879 0.000000 9.026016 4.626160 2.778099 6.526207 7.354592 6.973516 4.341193 2.938447 4.692316 2.467635 4.480219 7.098302 3.775223 3.019045 8.568343 1.418767 9.401417 0.000000 7.576964 2.777499 4.627391 5.759084 7.022817 5.776659 2.912149 4.352363 4.346861 2.472598 4.802075 6.133577 3.014138 3.769408 7.420305 1.418328 8.224887 2.467168 0.000000 8.567265 1.817898 4.075883 7.154741 8.423773 7.124045 4.201463 5.287963 5.731205 3.743062 6.110049 7.429179 4.396832 4.934339 8.692445 2.421826 9.397215 2.808263 1.404791 0.000000 9.841671 4.075366 1.818265 7.769134 8.695015 8.097775 5.267563 4.234093 5.990934 3.740164 5.867345 8.224349 4.936194 4.403417 9.666530 2.422561 10.417837 1.404731 2.809129 2.397671 0.000000 9.672799 2.779447 2.780025 8.085336 9.209525 8.208244 5.257294 5.286789 6.470942 4.282745 6.602634 8.411866 5.233603 5.236979 9.764246 2.843101 10.456239 2.472178 2.472699 1.407987 1.407986 0.000000 7.854249 8.026286 7.705696 3.057044 3.005297 3.650336 4.243635 2.858295 2.157454 3.100747 1.106041 4.739979 3.105769 2.178204 5.849040 4.440503 7.191077 5.150193 5.361748 6.666237 6.500537 7.197141 0.000000 7.563365 8.394223 7.424502 3.380663 3.108308 4.572875 4.342038 2.821444 2.144938 3.163375 1.102311 4.507062 3.183238 2.187110 5.788606 4.501363 6.889307 4.985422 5.628458 6.888242 6.389135 7.257243 1.789661 0.000000 3.646289 8.609458 9.642629 2.426150 2.957580 3.769057 3.667192 6.330160 3.029305 4.913761 4.163467 1.101996 3.671972 5.186504 2.229330 6.040463 2.848946 7.051536 6.433220 7.710203 8.222071 8.553420 4.778656 4.138753 0.000000 2.938418 7.175614 9.152207 2.439693 3.770790 3.093035 2.419066 6.346019 2.957874 4.403050 4.404804 1.101780 2.976434 5.107833 2.228784 5.302278 2.946615 6.525277 5.316820 6.549743 7.539851 7.593385 4.969429 4.804054 1.828558 0.000000 3.796934 10.131183 11.837077 2.927696 3.096249 3.521070 5.286547 8.088536 4.616886 6.756597 5.660048 2.180122 5.410959 6.934794 1.109333 7.954068 2.140363 9.122252 8.160198 9.482994 10.301726 10.505813 5.817514 5.759604 2.581576 3.126535 0.000000 3.025008 8.967200 11.449954 3.019606 3.948201 2.930786 4.533627 8.143961 4.613621 6.429221 5.889643 2.173147 4.998927 6.918775 1.104116 7.435673 2.175045 8.740647 7.341046 8.587939 9.780576 9.755923 6.049336 6.287552 3.126135 2.522835 1.788068 0.000000 2.427070 10.264646 11.967668 4.553183 4.942821 5.413653 5.691680 8.995503 5.622400 7.421235 6.810117 2.801864 6.083266 7.835947 2.207742 8.399853 1.100628 9.463800 8.532454 9.699014 10.509128 10.654718 7.323823 6.759513 2.673671 3.324644 2.534508 3.111474 0.000000 2.427169 10.661785 13.028591 4.999878 5.513867 5.353542 6.302873 9.966906 6.431054 8.268243 7.690033 3.493156 6.839255 8.755417 2.185258 9.229037 1.099549 10.434657 9.166056 10.330111 11.443256 11.436037 8.016651 7.819523 3.871182 3.926930 2.493355 2.500813 1.807499 0.000000 9.446227 5.716148 2.904664 6.610905 7.211476 7.226637 4.869370 2.321598 4.712944 2.707945 4.210204 7.283335 4.081193 2.739489 8.784030 2.191193 9.646589 1.090201 3.459349 3.898270 2.173379 3.453827 4.888750 4.523533 7.105876 6.852933 9.230064 9.054240 9.616450 10.695665 0.000000 6.803966 2.905343 5.717616 5.193585 6.597378 5.023842 2.295819 4.870444 4.079668 2.715515 4.799403 5.501597 2.731290 4.069536 6.668283 2.190468 7.485843 3.459340 1.090345 2.174368 3.899355 3.454901 5.284618 5.703052 5.958912 4.630760 7.455227 6.479423 7.902353 8.370189 4.368878 0.000000 10.496628 2.924072 2.924608 9.148483 10.295637 9.226246 6.250883 6.282796 7.556342 5.374845 7.689597 9.418671 6.301873 6.306168 10.747437 3.935204 11.384777 3.461833 3.462260 2.188166 2.188091 1.092103 8.271536 8.331489 9.568081 8.561972 11.522356 10.714372 11.589998 12.353203 4.354927 4.356029 0.000000 C12H11Cl3N2O4S 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 0 374.5633999999999 AuxInfo=1/0/N:15,17,12,22,18,19,11,21,20,16,14,13,1,3,2,9,10,8,7,5,6,4/E:(5,6)(8,9)(14,15)(20,21)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:33ClClClSO1O1O1O1NNCCC3C3CC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;;;s4;;s9;s4;s7s9s10;s8s10s11;s12;s10;s1s15;s16;s16;s2s19;s3s18;s20s21;s11;s11;s12;s12;s15;s15;s17;s17;s18;s19;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2835400 0.0903713 0.0754264 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= 14535 NPrTT= 71367 LenC2= 11247 LenP2D= 33658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 6.43D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 250 250 250 250 250 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2650.14098879085 -2649.17872481040 0.962263980443 -2650.50630948078 -1.327584670375 -2650.71406429058 -0.207754809800 -2650.82703538439 -0.112971093809 -2650.91726650171 -0.090231117321 -2650.96387164414 -0.046605142436 -2650.96820942774 -0.004337783597 -2650.96983231764 -0.001622889899 -2650.96994994159 -0.000117623948 -2650.96997186904 -0.000021927453 -2650.97022511049 -0.000253241450 -2650.97022236752 0.000002742973 -2650.97022580467 -0.000003437153 -2650.97022574738 0.000000057288 -2650.97022588002 -0.000000132633 -2650.97022592725 -0.000000047237 -2650.97022593169 -0.000000004436 -2650.97022593183 -0.000000000143 -2650.97022593180 0.000000000032 -2650.97022593182 -0.000000000025 -2650.97022593 21 2.642108430187e+03 -1.086251311311e+04 3.269350310803e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367526. IVT= 247576 IEndB= 247576 NGot= 939524096 MDV= 229554871 LenX= 229554871 LenY= 229479354 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= 37675 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720130138. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.72D-14 1.00D-09 XBig12= 5.62D+02 8.72D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 3.37D+02 3.07D+00. 99 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.54D+00 1.50D-01. 99 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.90D-03 4.56D-03. 93 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 5.34D-07 5.50D-05. 21 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 6.29D-11 6.47D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 1.47D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 513 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.081 -8.904 235.118 21.090 21.964 133.573 483.577 -14.274 517.451 57.992 86.951 278.445 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3013.700S 2017-10-17T09:34:38.000+02:00 -100.71909 -100.71839 -100.70899 -88.33626 -18.80521 -18.80332 -18.79717 -18.79283 -14.10454 -14.08766 -10.08191 -10.06118 -9.99693 -9.99275 -9.99235 -9.99194 -9.98995 -9.98947 -9.95970 -9.94613 -9.94252 -9.94170 -9.19807 -9.19736 -9.18762 -7.92713 -7.02405 -7.02335 -7.01349 -7.01002 -7.00959 -7.00931 -7.00887 -6.99977 -6.99945 -5.94684 -5.94603 -5.94379 -1.03263 -1.01224 -1.00319 -0.93944 -0.91899 -0.88354 -0.83974 -0.80995 -0.80574 -0.77194 -0.76253 -0.72371 -0.70786 -0.69407 -0.69088 -0.64631 -0.62186 -0.60199 -0.57659 -0.55985 -0.54900 -0.50703 -0.50494 -0.48756 -0.48175 -0.47852 -0.47004 -0.46325 -0.44595 -0.43996 -0.43042 -0.41924 -0.41868 -0.41600 -0.41129 -0.40550 -0.40045 -0.39938 -0.38855 -0.37802 -0.37259 -0.37124 -0.35730 -0.35102 -0.32758 -0.31958 -0.30888 -0.28759 -0.28466 -0.28105 -0.27987 -0.27756 -0.27703 -0.27630 -0.27325 -0.27275 -0.26544 -0.25479 -0.24093 -0.23831 -0.14019 -0.09803 -0.08965 -0.07478 -0.06850 -0.05157 -0.04944 -0.04346 -0.02779 -0.00974 -0.00466 0.04491 0.06278 0.06712 0.06938 0.07792 0.08708 0.09132 0.10587 0.11141 0.12033 0.12627 0.13068 0.13479 0.14031 0.15735 0.15835 0.16561 0.16909 0.17132 0.18586 0.19557 0.20063 0.21400 0.22340 0.23380 0.24306 0.24938 0.25387 0.26354 0.26638 0.26711 0.26898 0.27404 0.28265 0.28820 0.29919 0.30887 0.31472 0.32603 0.33220 0.33768 0.34108 0.34532 0.35070 0.36202 0.36700 0.37114 0.37857 0.38738 0.39177 0.39528 0.41306 0.42375 0.43455 0.45180 0.45416 0.46916 0.48185 0.48919 0.49766 0.51298 0.53230 0.54037 0.55301 0.56832 0.57103 0.58809 0.59837 0.60690 0.60849 0.61540 0.62644 0.64760 0.64945 0.66978 0.67732 0.68685 0.68909 0.69062 0.70239 0.70741 0.71953 0.72859 0.73737 0.75438 0.76696 0.77070 0.77314 0.79619 0.80293 0.81610 0.82487 0.82993 0.85729 0.86162 0.87657 0.88374 0.90768 0.91480 0.92159 0.93250 0.95450 0.96425 0.97092 0.98526 1.00543 1.01393 1.04439 1.06486 1.06973 1.07861 1.09560 1.10074 1.13247 1.15300 1.20153 1.22830 1.25400 1.29192 1.32393 1.33880 1.36388 1.39272 1.43439 1.54040 1.64259 1.65735 5.05065 5.09028 5.13395 5.85553 5.86593 5.88014 5.88488 5.89202 5.89337 5.89847 5.90440 5.90786 7.27582 8.62991 8.76173 8.84704 22.23348 22.34243 22.38100 22.42957 22.49119 22.52098 22.53232 22.54728 22.59374 22.62554 22.66325 22.74662 31.43198 31.48223 41.38692 41.40748 41.49974 41.50879 191.50434 217.50081 217.65660 217.75873 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 Cl Cl Cl S O O O O N N C C C C C C C C C C C C H H H H H H H H H H H -0.048681 -0.035361 -0.036875 1.020283 -0.516122 -0.487088 -0.236222 -0.182408 -0.449602 -0.349443 -0.460966 -0.512584 0.347879 0.202555 -0.318652 0.507420 -0.579096 -0.323367 -0.310400 -0.077354 -0.075461 -0.252667 0.292980 0.288933 0.271889 0.338880 0.243004 0.275051 0.266625 0.286326 0.310214 0.313176 0.287135 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 20 21 22 Cl Cl Cl S O O O O N N C C C C C C C C C C C C -0.048681 -0.035361 -0.036875 1.020283 -0.516122 -0.487088 -0.236222 -0.182408 -0.449602 -0.349443 0.120947 0.098185 0.347879 0.202555 0.199402 0.507420 -0.026145 -0.013154 0.002776 -0.077354 -0.075461 0.034468 0.00000 1.55818634e+00 -1.97334255e-01 -1.09014926e+00 3.01081168e+02 -8.90381099e+00 2.35118214e+02 2.10900398e+01 2.19640794e+01 1.33573372e+02 -6.7830 -2.6868 0.0017 0.0027 0.0030 6.1766 11.7355 15.3846 29.0506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6531 15.2200 28.9809 30.5379 42.0810 59.7133 73.6634 84.0054 113.2196 128.9844 134.5518 143.1727 164.9999 176.8026 184.1724 197.3536 209.4663 224.8587 243.2226 250.0322 273.8363 291.9346 303.4831 331.6101 382.6127 387.8779 412.8915 439.7479 447.7581 479.2774 510.6272 536.2291 585.5218 588.7936 595.8736 615.2609 650.1099 669.6719 704.5801 731.3448 758.1191 770.0860 794.7022 835.1441 862.1563 862.8409 875.3521 879.9482 934.2201 970.1072 977.6256 982.3918 984.4562 1024.7597 1030.9856 1070.6132 1077.7561 1106.3388 1117.5982 1122.3721 1155.3721 1163.2600 1189.7470 1201.0003 1243.3389 1265.0245 1269.6770 1299.3809 1311.1175 1335.8720 1356.6152 1374.9438 1421.9531 1423.0082 1443.5625 1452.6537 1453.5984 1462.3526 1566.1862 1597.7115 1642.0597 1692.0360 2991.7115 3016.1141 3044.7566 3056.5257 3075.8161 3084.6901 3141.1113 3144.2775 3189.5143 3206.8047 3208.0256 17.8967 12.1295 8.4671 7.9487 7.1102 7.7865 6.0086 6.2116 8.0617 11.2734 7.7898 14.6374 6.7506 4.4508 8.9230 4.6505 3.5031 3.7541 3.0605 8.5877 7.2298 10.9791 7.3256 5.8993 11.6649 8.5896 8.3784 6.2930 7.1826 9.7953 5.1809 3.8316 4.9703 5.2104 7.0059 3.8661 4.6200 2.8787 9.7247 7.8433 10.7538 10.6794 1.3108 7.6537 1.5099 1.7473 1.4053 1.4852 3.3539 6.9034 2.9330 4.2462 2.3139 5.2470 1.7260 4.6154 2.7506 1.5865 1.8782 1.2490 6.9218 1.0953 1.3150 4.2481 1.2144 1.2039 1.2115 1.9693 1.1273 3.5166 1.3612 10.3176 2.9508 1.1064 2.9026 1.0921 1.1361 1.0919 7.4220 7.1188 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