Gaussian 09 GINC-KIMIK2019 CBGUSER 000236598 EM64L-G09RevD.01 16-Dec-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 228.18029999999987 0 1 AuxInfo=1/0/N:15,12,14,13,10,16,7,8,6,11,9,4,5,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3,13.1,14.1/rA:30SOO1OO1CCC3C3CC3CC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s6;s2;s4s5s6;s10;s8;s13;s12;s1s14;s6;s7;s7;s10;s10;s12;s12;s13;s15;s15;s15;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9710.inp" -scrdir="/scratch/" chk=000236598.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 000236598 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 10 10 10 12 12 12 13 13 14 14 15 15 15 16 8 16 9 10 9 11 30 11 7 9 11 17 8 18 19 13 12 20 21 15 22 23 14 24 16 28 25 26 27 29 1.7554 1.7439 1.3664 1.4743 1.2084 1.3738 0.9968 1.2046 1.5434 1.5209 1.5141 1.1316 1.4793 1.1176 1.114 1.3624 1.5245 1.1028 1.1026 1.5237 1.1098 1.1096 1.446 1.0805 1.3593 1.0812 1.0969 1.0974 1.0968 1.0754 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 7 7 7 9 9 11 6 6 6 8 8 18 1 1 7 2 2 3 2 2 2 12 12 20 4 4 5 10 10 10 15 15 22 8 8 14 13 13 16 12 12 12 25 25 26 1 1 14 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 10 30 9 11 17 11 17 17 8 18 19 18 19 19 7 13 13 3 6 6 12 20 21 20 21 21 5 6 6 15 22 23 22 23 23 14 24 24 16 28 28 25 26 27 26 27 27 14 29 29 92.3818 117.0004 112.8378 110.5943 109.2157 109.222 111.2921 107.5261 108.9418 111.9781 109.6115 109.3558 110.1554 110.1373 105.3902 120.284 110.2635 129.4393 123.0136 109.0978 127.85 103.0931 107.7365 107.687 113.7894 113.8732 110.0782 120.7048 108.816 130.4452 110.6778 109.7289 109.76 110.6017 110.6388 105.2996 113.2587 125.2706 121.4706 113.4646 121.3412 125.1942 111.9099 110.8788 111.9507 107.1265 107.5577 107.1569 110.6314 120.8938 128.4747 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 10 10 9 9 9 30 30 9 9 9 11 11 11 17 17 17 7 7 11 11 17 17 7 7 9 9 17 17 6 6 18 18 19 19 1 1 7 7 2 2 2 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 8 8 24 24 13 13 28 28 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 16 16 9 9 10 10 10 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 7 13 14 29 3 6 12 20 21 5 6 8 18 19 8 18 19 8 18 19 2 3 2 3 2 3 4 5 4 5 4 5 1 13 1 13 1 13 14 24 14 24 15 22 23 15 22 23 15 22 23 25 26 27 25 26 27 25 26 27 16 28 16 28 1 29 1 29 -178.7381 0.0604 -0.026 -179.9414 1.7845 179.6843 179.5071 58.8967 -59.8091 -2.0947 179.8128 69.1425 -53.4222 -168.4957 -168.0533 69.382 -45.6915 -49.0027 -171.5674 73.3591 174.4714 -7.7589 52.8842 -129.3462 -66.3527 111.4169 112.3812 -65.4637 -125.2324 56.9228 -6.8433 175.3118 -63.3749 118.0846 58.8799 -119.6605 174.7098 -3.8307 -0.0784 -179.9519 178.5781 -1.2955 179.3096 -58.3531 56.9045 -64.3092 58.0281 173.2857 62.9472 -174.7155 -59.4578 60.446 179.9925 -60.3952 -61.38 58.1665 177.7788 -177.6634 -58.1169 61.4954 0.0614 -179.9475 179.9404 -0.0686 -0.0135 179.8937 179.9959 -0.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7329 LenP2D= 23509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.44D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00148 0.00304 0.00443 0.00453 0.00508 0.00824 0.01553 0.01873 0.02098 0.02102 0.02241 0.02292 0.03482 0.03701 0.03768 0.04142 0.04492 0.04580 0.04892 0.04903 0.05392 0.05486 0.05516 0.05590 0.05597 0.05941 0.07143 0.08112 0.09562 0.11185 0.12037 0.12879 0.13589 0.14786 0.15986 0.15996 0.16007 0.16021 0.16028 0.16256 0.18266 0.19147 0.19867 0.21795 0.22158 0.22437 0.23564 0.24225 0.24752 0.25304 0.25987 0.26094 0.28614 0.29396 0.29809 0.29989 0.30117 0.30761 0.31135 0.31768 0.32182 0.32619 0.32645 0.32969 0.33319 0.33386 0.33463 0.33987 0.34040 0.34271 0.35472 0.35846 0.36176 0.36381 0.37551 0.39435 0.48322 0.48946 0.50493 0.53002 0.56177 0.95416 1.01519 RFO step: Lambda=-3.38615820D-08. 1 2 3 0.00180259 0.00000124 0.00000000 0.00000071 0.00000013 0.00000013 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 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 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 3.43049 3.39127 2.61724 2.83099 2.36272 2.65104 1.88127 2.35656 2.95947 2.89593 2.89240 2.08825 2.84654 2.08857 2.08489 2.62427 2.88810 2.08899 2.08965 2.92017 2.08957 2.09004 2.72933 2.06701 2.61653 2.06480 2.09007 2.08651 2.09004 2.05719 1.57908 2.02664 1.90583 1.94635 1.94838 1.90475 1.89683 1.90169 1.86353 1.98096 1.88107 1.88421 1.94203 1.88498 1.88784 2.12540 1.92413 2.23364 2.17049 1.92755 2.18513 1.87013 1.88611 1.88790 1.96277 1.96174 1.89234 2.13436 1.92482 2.22398 1.93856 1.90478 1.90478 1.92344 1.92263 1.86816 1.99579 2.13266 2.15472 1.97638 2.15788 2.14892 1.94326 1.93197 1.94360 1.88030 1.88160 1.88043 1.94939 2.07874 2.25503 3.13267 -0.00317 0.00327 3.13819 0.04929 -3.08776 3.12734 1.00829 -1.03702 -0.00308 3.13235 1.34674 -0.81221 -2.84761 -2.81089 1.31334 -0.72206 -0.75510 -2.91406 1.33373 -2.61673 0.52945 1.51135 -1.62566 -0.51309 2.63309 1.03396 -2.11419 -3.09533 0.03970 -1.04643 2.08860 -1.36293 1.77181 0.76239 -2.38605 2.83186 -0.31658 0.00237 -3.13328 -3.13301 0.01452 3.13244 -1.02668 1.00940 -1.08071 1.04335 3.07943 1.06081 -3.09832 -1.06224 1.04687 3.13798 -1.05372 -1.06625 1.02485 3.11635 -3.12373 -1.03263 1.05886 0.00010 -3.13751 3.13567 -0.00195 -0.00258 -3.13664 3.13506 0.00099 0.00000 0.00002 -0.00007 0.00000 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 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-0.00170 -0.00186 -0.00157 -0.00174 -0.00164 -0.00180 -0.00119 -0.00111 -0.00119 -0.00110 -0.00112 -0.00104 0.00007 0.00010 0.00000 0.00003 0.00045 0.00042 0.00043 0.00037 0.00034 0.00036 0.00041 0.00038 0.00039 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00004 -0.00011 -0.00002 -0.00014 -0.00005 0.00010 0.00006 0.00000 -0.00003 0.00000 0.00006 -0.00005 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00008 0.00008 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00014 0.00008 0.00007 -0.00012 -0.00006 -0.00013 0.00003 0.00003 0.00002 0.00001 -0.00006 -0.00003 0.00003 0.00002 -0.00006 -0.00003 0.00000 0.00003 0.00003 0.00003 -0.00004 -0.00004 0.00003 -0.00002 0.00000 0.00009 -0.00008 -0.00004 -0.00003 0.00009 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00000 0.00005 0.00003 0.00000 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2.62427 2.88805 2.08900 2.08965 2.92019 2.08957 2.09004 2.72933 2.06700 2.61651 2.06480 2.09006 2.08650 2.09005 2.05719 1.57907 2.02668 1.90590 1.94656 1.94858 1.90474 1.89663 1.90164 1.86335 1.98098 1.88114 1.88412 1.94198 1.88502 1.88784 2.12540 1.92415 2.23362 2.17048 1.92755 2.18514 1.87016 1.88608 1.88790 1.96275 1.96177 1.89233 2.13433 1.92481 2.22402 1.93849 1.90475 1.90492 1.92341 1.92264 1.86814 1.99578 2.13270 2.15469 1.97639 2.15787 2.14892 1.94317 1.93197 1.94367 1.88034 1.88160 1.88042 1.94938 2.07873 2.25506 3.13272 -0.00315 0.00320 3.13813 0.04987 -3.08679 3.12691 1.00789 -1.03740 -0.00335 3.13188 1.34624 -0.81271 -2.84811 -2.81134 1.31289 -0.72251 -0.75567 -2.91462 1.33316 -2.61762 0.52896 1.51019 -1.62641 -0.51389 2.63269 1.03270 -2.11566 -3.09632 0.03850 -1.04768 2.08714 -1.36365 1.77112 0.76175 -2.38667 2.83122 -0.31720 0.00241 -3.13314 -3.13301 0.01463 3.13362 -1.02561 1.01051 -1.07957 1.04439 3.08051 1.06196 -3.09727 -1.06115 1.04671 3.13780 -1.05386 -1.06631 1.02477 3.11630 -3.12375 -1.03267 1.05886 0.00001 -3.13750 3.13548 -0.00203 -0.00248 -3.13655 3.13506 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000010 0.006672 0.001802 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.722627e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 8 10 10 10 12 12 12 13 13 14 14 15 15 15 16 8 16 9 10 9 11 30 11 7 9 11 17 8 18 19 13 12 20 21 15 22 23 14 24 16 28 25 26 27 29 1.8153 1.7946 1.385 1.4981 1.2503 1.4029 0.9955 1.247 1.5661 1.5325 1.5306 1.1051 1.5063 1.1052 1.1033 1.3887 1.5283 1.1054 1.1058 1.5453 1.1058 1.106 1.4443 1.0938 1.3846 1.0926 1.106 1.1041 1.106 1.0886 -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 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 8 9 11 7 7 7 9 9 11 6 6 6 8 8 18 1 1 7 2 2 3 2 2 2 12 12 20 4 4 5 10 10 10 15 15 22 8 8 14 13 13 16 12 12 12 25 25 26 1 1 14 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 10 30 9 11 17 11 17 17 8 18 19 18 19 19 7 13 13 3 6 6 12 20 21 20 21 21 5 6 6 15 22 23 22 23 23 14 24 24 16 28 28 25 26 27 26 27 27 14 29 29 90.4748 116.1179 109.1957 111.5175 111.6337 109.134 108.6803 108.9589 106.7726 113.5006 107.7772 107.9571 111.2704 108.0015 108.1652 121.7763 110.2444 127.9783 124.3598 110.4407 125.199 107.1508 108.0664 108.1689 112.4583 112.3996 108.4228 122.2897 110.2843 127.4248 111.0712 109.1356 109.1358 110.2052 110.1587 107.0379 114.3501 122.1926 123.4564 113.2383 123.6373 123.1239 111.3407 110.6936 111.3599 107.7335 107.8077 107.741 111.692 119.103 129.2037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 16 16 8 8 10 10 9 9 9 30 30 9 9 9 11 11 11 17 17 17 7 7 11 11 17 17 7 7 9 9 17 17 6 6 18 18 19 19 1 1 7 7 2 2 2 20 20 20 21 21 21 10 10 10 22 22 22 23 23 23 8 8 24 24 13 13 28 1 1 1 1 2 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 8 8 16 16 9 9 10 10 10 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 8 8 13 13 13 13 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 7 13 14 29 3 6 12 20 21 5 6 8 18 19 8 18 19 8 18 19 2 3 2 3 2 3 4 5 4 5 4 5 1 13 1 13 1 13 14 24 14 24 15 22 23 15 22 23 15 22 23 25 26 27 25 26 27 25 26 27 16 28 16 28 1 29 1 179.489 -0.1814 0.1874 179.8049 2.8241 -176.9159 179.1831 57.771 -59.4171 -0.1767 179.4702 77.1627 -46.5364 -163.1561 -161.0519 75.249 -41.3707 -43.2642 -166.9633 76.417 -149.9275 30.3352 86.5937 -93.1435 -29.3979 150.8649 59.2414 -121.1344 -177.3494 2.2748 -59.956 119.6681 -78.0903 101.5174 43.6817 -136.7107 162.2538 -18.1385 0.1361 -179.5236 -179.5084 0.8319 179.4757 -58.8246 57.8341 -61.9203 59.7794 176.4381 60.7798 -177.5205 -60.8618 59.9812 179.7928 -60.3736 -61.0918 58.7198 178.5534 -178.9768 -59.1652 60.6684 0.0057 -179.7663 179.6606 -0.1115 -0.1477 -179.7164 179.6256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.18029999999987 AuxInfo=1/0/N:15,12,14,13,10,16,7,8,6,11,9,4,5,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3,13.1,14.1/rA:30SOO1OO1CCC3C3CC3CC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s6;s2;s4s5s6;s10;s8;s13;s12;s1s14;s6;s7;s7;s10;s10;s12;s12;s13;s15;s15;s15;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.233232 0.000000 2.413600 2.264115 0.000000 5.617956 3.464878 4.623053 0.000000 5.430481 3.325916 3.933792 2.242459 0.000000 3.325293 2.353692 2.455303 2.349804 2.471849 0.000000 2.808641 3.711097 2.852227 3.366801 3.116829 1.543406 0.000000 1.755368 4.327688 3.034766 4.505965 4.547356 2.505842 1.479266 0.000000 3.034562 1.366368 1.208359 3.481749 3.088787 1.520882 2.519232 3.073324 0.000000 4.837271 1.474324 2.710997 4.883944 4.504830 3.739589 4.938370 5.374812 2.422750 0.000000 4.773847 2.792483 3.537709 1.373815 1.204643 1.514080 2.492544 3.807783 2.505569 4.185633 0.000000 6.225825 2.348593 4.174534 5.159098 5.073501 4.667998 6.058480 6.605299 3.640831 1.524455 4.781107 0.000000 2.567855 5.527966 4.341039 5.270258 5.634608 3.621255 2.569977 1.362371 4.354514 6.597008 4.826096 7.766799 0.000000 2.561182 6.232673 4.830922 6.511763 6.870232 4.691770 3.789384 2.345838 5.089685 7.086335 6.045610 8.314433 1.446039 0.000000 7.213421 3.732491 5.177217 6.676531 6.444123 6.085684 7.397407 7.841004 4.902562 2.507231 6.251081 1.523737 9.011453 9.417131 0.000000 1.743930 5.765027 4.134209 6.771710 6.905557 4.672983 3.967720 2.525283 4.647544 6.373942 6.137601 7.684827 2.346101 1.359334 8.636937 0.000000 3.526108 2.654062 3.098873 2.340114 3.321619 1.131647 2.193806 2.683141 2.151813 4.036608 2.164586 4.786332 3.500649 4.487629 6.225626 4.580019 0.000000 3.051987 3.955558 2.760172 3.961868 3.012485 2.188372 1.117582 2.139274 2.714486 5.014240 2.816640 6.228070 3.279041 4.370106 7.476995 4.378529 3.118444 0.000000 3.755023 4.512595 3.943476 3.202161 3.205519 2.182362 1.113971 2.136300 3.471981 5.844814 2.619556 6.831082 2.729143 4.135661 8.238428 4.629214 2.612522 1.775027 0.000000 5.006491 2.092925 2.677234 5.315963 4.447489 4.066962 5.071829 5.601571 2.678070 1.102775 4.398948 2.212765 6.905486 7.417541 2.844296 6.651250 4.618379 4.900546 6.005363 0.000000 4.420307 2.092178 2.667430 5.505478 5.301043 4.066109 5.124065 5.251011 2.683767 1.102627 4.833943 2.213667 6.386850 6.658380 2.834657 5.814065 4.210234 5.274160 6.108772 1.807422 0.000000 6.724585 2.562401 4.549467 4.771847 4.548770 4.681385 6.100836 6.873888 3.862741 2.167472 4.439093 1.109827 8.066688 8.777613 2.177974 8.258954 4.909616 6.209665 6.757903 2.547006 3.115508 0.000000 6.306519 2.550272 4.540617 4.956422 5.353345 4.666480 6.131509 6.588619 3.857789 2.167732 4.843862 1.109641 7.627771 8.154134 2.178304 7.612828 4.520745 6.492191 6.833784 3.114208 2.557356 1.764349 0.000000 3.622896 6.139750 5.184535 5.243652 5.793490 4.020389 2.937656 2.173378 5.028481 7.333477 4.988835 8.408525 1.080502 2.211312 9.731573 3.348426 3.830444 3.698147 2.661328 7.664966 7.218394 8.612636 8.214882 0.000000 7.436242 4.100388 5.263401 7.104713 6.521795 6.408445 7.615602 8.121279 5.139164 2.783098 6.511700 2.184585 9.363500 9.784008 1.096929 8.949001 6.724375 7.533145 8.485676 2.675830 3.206351 2.549718 3.102851 10.112165 0.000000 8.195958 4.518573 6.175269 7.118396 7.038825 6.837307 8.227147 8.728569 5.782258 3.468161 6.857010 2.172073 9.869302 10.314721 1.097387 9.588995 6.900535 8.355969 8.998720 3.847681 3.841007 2.514261 2.514421 10.535444 1.765356 0.000000 7.059138 4.093269 5.255604 7.231430 7.108844 6.398129 7.640706 7.880811 5.135707 2.783235 6.795754 2.184965 8.987284 9.227144 1.096766 8.354407 6.445795 7.768669 8.547011 3.221553 2.664972 3.102909 2.551425 9.775044 1.769746 1.765571 0.000000 3.615635 7.242351 5.906500 7.315670 7.814229 5.656930 4.736111 3.348909 6.135808 8.106002 6.962818 9.294371 2.210542 1.081216 10.393413 2.170479 5.357229 5.341633 4.925647 8.474623 7.643422 9.772228 9.070447 2.572505 10.798326 11.269801 10.165776 0.000000 2.474573 6.412887 4.736731 7.732631 7.841566 5.597466 4.986324 3.574454 5.378724 6.827668 7.086680 8.140901 3.388729 2.196168 8.948329 1.075367 5.481861 5.327064 5.693347 7.097252 6.130339 8.815658 8.074450 4.344697 9.250986 9.914781 8.545070 2.651881 0.000000 6.555938 4.133955 5.424448 0.996788 2.378953 3.254097 4.183156 5.414647 4.289029 5.464653 1.985938 5.558783 6.162788 7.448105 7.040460 7.738056 3.335394 4.643528 3.901216 5.826122 6.202134 4.991678 5.394781 6.055811 7.426585 7.377307 7.705308 8.233841 8.708993 0.000000 0.6581321 0.2867811 0.2170076 -10.04818 -10.03887 -9.95870 -9.94656 -9.92543 -9.92326 -9.90444 -9.90356 -9.89588 -9.89343 -9.89018 -7.70130 -5.72305 -5.71732 -5.71301 -1.04816 -1.04219 -0.96260 -0.95860 -0.81461 -0.76574 -0.72924 -0.68256 -0.66378 -0.64519 -0.61202 -0.58295 -0.54221 -0.51796 -0.50501 -0.49172 -0.47519 -0.46647 -0.45119 -0.44592 -0.42541 -0.41846 -0.40893 -0.39754 -0.39462 -0.37492 -0.36425 -0.36147 -0.35758 -0.34753 -0.33529 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2.397725 2.473974 2.408226 2.493543 0.000000 2.905934 3.713553 2.931248 2.936302 3.578242 1.566087 0.000000 1.815338 4.175422 3.557339 4.176970 4.936125 2.569632 1.506324 0.000000 3.497598 1.384985 1.250296 3.734222 2.817715 1.532461 2.561564 3.242238 0.000000 4.984707 1.498096 2.768490 5.726627 4.300580 3.792569 4.961511 5.315590 2.447294 0.000000 5.075488 3.137667 3.291636 1.402868 1.247040 1.530595 2.561795 3.887013 2.488710 4.438933 0.000000 6.117507 2.435236 4.260914 6.501352 5.177214 4.814615 6.127868 6.394745 3.722446 1.528316 5.340154 0.000000 2.639810 5.194108 4.911004 4.720755 5.941294 3.577864 2.602307 1.388706 4.456368 6.394999 4.775070 7.297353 0.000000 2.640926 5.901924 5.647047 6.114525 7.178220 4.721837 3.839335 2.380852 5.305235 6.911672 6.058124 7.736326 1.444300 0.000000 7.135561 3.825630 5.228427 7.955115 6.429593 6.220497 7.453397 7.670018 4.970389 2.534137 6.730889 1.545288 8.617652 8.934223 0.000000 1.794581 5.592028 5.131669 6.647524 7.285208 4.834689 4.042064 2.563194 5.011831 6.351020 6.300705 7.244572 2.362455 1.384606 8.279466 0.000000 3.800981 2.460605 3.290120 2.629252 3.152097 1.105054 2.192781 2.700633 2.161008 3.944784 2.130738 4.675088 3.359998 4.427874 6.168885 4.688638 0.000000 3.056390 4.018367 2.565743 3.484806 3.634347 2.175102 1.105222 2.167584 2.674905 5.054301 2.908527 6.386687 3.395283 4.486390 7.584878 4.458307 3.077672 0.000000 3.798052 4.541265 3.927598 2.464111 3.755883 2.176062 1.103278 2.124481 3.477179 5.881634 2.643495 6.963293 2.723262 4.126472 8.350781 4.638042 2.612020 1.788584 0.000000 5.546228 2.119779 2.718014 5.822368 4.031642 4.090554 5.237425 5.820246 2.694898 1.105449 4.452917 2.201945 7.011956 7.637764 2.831448 7.072086 4.475134 5.137847 6.124673 0.000000 4.432241 2.121366 2.707899 6.317129 5.046148 4.132992 5.024700 5.128407 2.708521 1.105796 5.045075 2.201485 6.214533 6.537585 2.821619 5.786708 4.314663 5.042833 6.045959 1.793719 0.000000 6.750339 2.651990 4.653224 6.160331 4.784296 4.844939 6.301770 6.755728 3.960524 2.160183 5.072006 1.105755 7.629828 8.222090 2.188819 7.885785 4.672291 6.609398 7.013214 2.531996 3.101079 0.000000 5.871299 2.643780 4.644157 6.612803 5.649625 4.869007 6.117321 6.164655 3.962179 2.160369 5.583394 1.106002 6.898720 7.210194 2.188409 6.759566 4.505753 6.528609 6.933529 3.101133 2.538351 1.778370 0.000000 3.697118 5.694516 5.566388 4.384116 5.986969 3.829240 2.910219 2.177948 4.984609 7.019377 4.758498 7.850760 1.093813 2.241499 9.252354 3.391228 3.521435 3.801523 2.607662 7.605211 6.978402 8.049563 7.451987 0.000000 7.607942 4.172167 5.277698 8.113868 6.337159 6.490763 7.728381 8.109692 5.174044 2.803815 6.827466 2.203436 9.165061 9.578797 1.106017 8.909464 6.598884 7.730626 8.615987 2.650516 3.185853 2.555782 3.114803 9.788163 0.000000 8.006806 4.624934 6.246371 8.611363 7.168936 7.008268 8.304432 8.487411 5.871691 3.495944 7.464614 2.193823 9.341170 9.624442 1.104131 9.023884 6.831154 8.521584 9.155446 3.840527 3.834804 2.529987 2.532223 9.929109 1.785022 0.000000 6.839324 4.168809 5.273964 8.465354 7.018515 6.510827 7.580593 7.624315 5.178257 2.807212 7.219037 2.203667 8.564711 8.723004 1.106003 7.927240 6.482471 7.664746 8.553147 3.205189 2.643101 3.115111 2.552783 9.301829 1.787377 1.785096 0.000000 3.696702 6.842555 6.725262 6.851923 8.100957 5.664323 4.805777 3.406697 6.327649 7.864954 6.939387 8.585375 2.242366 1.092644 9.785435 2.182759 5.259223 5.498624 4.944693 8.639045 7.498199 9.054981 7.972472 2.652577 10.487671 10.411260 9.565198 0.000000 2.511178 6.278229 5.825745 7.704904 8.230033 5.800026 5.073928 3.622798 5.801128 6.852081 7.295024 7.678086 3.419800 2.237789 8.569829 1.088620 5.640266 5.407693 5.713043 7.607632 6.157771 8.419615 7.142411 4.407152 9.241563 9.286115 8.091492 2.670734 0.000000 6.651549 4.978820 5.212137 0.995525 2.399076 3.279609 3.844134 5.145308 4.452164 6.287643 1.969135 6.998762 5.685679 7.091853 8.412288 7.635627 3.536684 4.247503 3.325163 6.259272 6.973687 6.531426 7.200560 5.289464 8.480304 9.033776 9.009311 7.808306 8.693945 0.000000 0.5218364 0.2986247 0.2131351 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= 191 191 191 191 191 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 41418 LenC2= 7284 LenP2D= 23264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.70D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1125.04909135265 -1125.00128516767 0.047806184983 -1125.36183035721 -0.360545189544 -1125.24417702759 0.117653329621 -1125.47079314012 -0.226616112532 -1125.50281991681 -0.032026776685 -1125.50376329686 -0.000943380056 -1125.50394544079 -0.000182143925 -1125.50399990303 -0.000054462241 -1125.50397822059 0.000021682439 -1125.50397769167 0.000000528922 -1125.50397860321 -0.000000911540 -1125.50397870344 -0.000000100232 -1125.50397875370 -0.000000050263 -1125.50397875851 -0.000000004809 -1125.50397875880 -0.000000000293 -1125.50397875880 0.000000000007 -1125.50397875882 -0.000000000022 -1125.50397876 18 1.122170877132e+03 -5.110414417325e+03 1.631249030953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59545822e-01 -4.90016715e-01 -9.93896810e-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 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.033312444 -0.001486716 0.023030783 -0.006743844 -0.003814842 -0.012072306 0.018752650 0.002054663 0.055492526 -0.002664348 0.003757575 -0.031581065 -0.027088869 -0.036046364 0.055265260 0.002822971 0.009288785 -0.007487059 -0.016835245 -0.004364830 0.009857901 -0.007822887 -0.006108115 -0.000378874 -0.026216357 -0.023221725 -0.045508724 -0.004078668 -0.002813032 -0.007242910 0.025531218 0.025262507 -0.039298940 -0.000564795 -0.001916903 -0.002293866 0.003723856 0.024368339 -0.005328047 -0.021440620 0.013671733 -0.013765755 0.004522925 -0.007047168 -0.002049825 0.007027098 0.007286479 0.002167875 -0.006586403 -0.007304194 0.013407641 0.001522482 -0.001318422 -0.006311975 0.006274714 0.000595087 -0.000009190 0.003340240 -0.001908068 0.001823921 0.003666322 -0.002018207 0.001599003 0.001469419 0.001881689 0.002721260 0.001058973 0.001429482 0.003130453 -0.008738102 -0.000169950 -0.003547427 -0.001154945 -0.001903987 0.005570113 0.000769128 -0.003766327 -0.003053775 0.004809058 0.003789829 0.000064145 0.002037612 0.008341607 -0.001775054 0.008302442 0.002490647 0.002803388 0.000991532 0.000990426 0.004770525 0.055492526 0.015167774 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1125.53571311792 -1125.53615119995 -0.000438082036 -1125.53615309463 -0.000001894679 -1125.53615282114 0.000000273493 -1125.53638430464 -0.000231483500 -1125.53638365910 0.000000645539 -1125.53638462145 -0.000000962345 -1125.53638466299 -0.000000041539 -1125.53638468689 -0.000000023906 -1125.53638469116 -0.000000004266 -1125.53638469131 -0.000000000151 -1125.53638469137 -0.000000000057 -1125.53638469136 0.000000000009 -1125.53638469 13 1.121078152609e+03 -5.042348637504e+03 1.597842706178e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.113857 -18.825346 -18.811022 -18.782516 -18.766657 -10.055175 -10.035500 -9.954595 -9.949199 -9.939053 -9.927003 -9.926261 -9.911260 -9.909904 -9.903306 -9.893014 -7.715365 -5.737177 -5.732334 -5.727216 -1.032627 -1.013545 -0.952701 -0.936793 -0.805576 -0.757811 -0.722018 -0.679586 -0.669584 -0.639159 -0.609559 -0.583721 -0.538134 -0.510415 -0.506693 -0.486543 -0.471641 -0.460022 -0.452300 -0.438240 -0.423077 -0.415106 -0.405899 -0.390302 -0.384049 -0.374516 -0.365233 -0.357005 -0.352824 -0.349360 -0.333480 -0.330861 -0.328075 -0.319671 -0.316867 -0.301593 -0.299118 -0.297338 -0.290336 -0.260602 -0.248538 -0.234918 -0.225495 -0.205839 -0.069738 -0.055378 -0.047440 0.004258 0.020741 0.025668 0.047217 0.053039 0.086869 0.103694 0.105632 0.113404 0.119434 0.120590 0.132148 0.134556 0.138994 0.153892 0.153989 0.162029 0.164351 0.172028 0.173818 0.176222 0.187523 0.203106 0.217069 0.217811 0.224773 0.238381 0.245155 0.263369 0.270123 0.271917 0.275286 0.284682 0.290452 0.295157 0.301096 0.302224 0.307981 0.319350 0.326569 0.338296 0.340859 0.357531 0.367020 0.375323 0.385499 0.392269 0.399492 0.415456 0.421646 0.432137 0.440514 0.457635 0.460838 0.468652 0.475336 0.489489 0.498276 0.502050 0.515901 0.539181 0.568005 0.573698 0.585902 0.606996 0.616804 0.623452 0.632100 0.664913 0.690739 0.728933 0.738958 0.763005 0.775944 0.804371 0.819313 0.836999 0.852165 0.854219 0.861959 0.872710 0.895399 0.904802 0.929876 0.938899 0.944110 0.963218 0.984666 1.025988 1.036739 1.041759 1.052400 1.060626 1.078512 1.097426 1.107727 1.130073 1.139527 1.187568 1.207361 1.220352 1.328238 1.351731 1.361559 1.428136 1.571308 1.673816 1.695967 1.756595 5.107579 5.138853 5.255912 7.436823 22.315901 22.400630 22.464873 22.484731 22.489253 22.586015 22.592607 22.638209 22.647988 22.661379 22.726961 41.442697 41.511629 41.517659 41.549078 191.697325 121.095923 29.116086 29.115299 29.116843 29.116811 15.957204 15.956485 15.959023 15.954837 15.955731 15.955792 15.956717 15.956643 15.955438 15.957896 15.957851 18.392100 17.454145 17.460416 17.469840 2.502951 2.500390 2.858671 2.816134 1.670740 1.536573 1.454517 1.612913 2.037273 1.611590 1.717771 1.730703 1.431168 1.689169 1.623423 1.537553 1.355070 1.562722 1.285114 1.198869 2.198880 1.664546 1.911408 1.397212 1.433280 1.343939 1.540590 1.782273 1.496461 1.407926 1.662998 1.427708 1.580348 1.279847 1.618597 1.710247 1.690022 1.443526 2.351957 2.259047 2.422318 2.410823 1.637197 1.273530 2.254398 2.272902 1.770534 1.971885 1.503274 1.563909 2.026188 2.200619 1.145444 1.199461 1.544940 1.142898 1.290797 1.223757 1.931445 1.698646 1.327905 1.363636 1.299186 1.455698 1.629636 0.949548 1.521476 1.648157 1.680459 1.702163 1.485742 1.489521 1.552542 1.349885 1.198555 1.639630 1.174952 1.281641 1.487523 1.470239 1.524072 1.634056 1.645623 1.784246 1.543094 1.313851 1.584453 1.863587 2.113592 1.535839 1.473006 1.683024 1.823658 2.067747 1.723280 2.141752 2.050863 2.349677 2.261587 2.438927 2.205309 2.866164 2.046752 2.273711 2.480533 2.958976 2.243028 2.019074 2.101920 2.373370 2.209134 2.443482 2.664554 2.516738 2.586304 2.398669 2.545463 2.551160 2.461213 2.735218 2.667164 2.581244 2.893890 2.691722 2.878711 2.695579 2.924975 3.001968 3.031586 2.891826 2.975051 2.921163 2.868882 2.957885 2.999417 2.840071 2.712843 2.598736 2.861863 2.958458 2.606181 2.592827 2.730886 2.681492 2.904645 2.596031 2.664878 2.780557 2.785877 2.896688 2.801233 3.026952 4.875878 5.152336 5.141704 5.368661 13.846540 13.877857 13.874864 29.791978 57.405518 57.402402 57.399606 57.407161 57.403761 57.399044 57.407711 57.383415 57.390030 57.381486 57.387727 105.853971 105.844061 105.847051 105.840564 495.275218 1.121078152609D+03 PT5081.500S 2017-12-16T00:32:25.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O C C C C C C C C C C C H H H H H H H H 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6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74107 1.22731 0.97829 1.00693 1.09461 0.86240 1.79493 1.79771 1.80252 0.21091 0.21023 0.20992 0.66050 0.69896 0.75548 0.45279 0.53316 0.70379 1.13242 0.85924 0.95347 0.89803 1.09911 1.13071 1.18308 0.28956 0.33044 0.38175 1.13254 0.85913 0.97742 0.85886 1.18362 1.13588 1.05429 0.41360 0.40221 0.20906 1.13237 0.85937 0.95414 0.89035 1.04338 1.19699 1.20427 0.26319 0.42399 0.45035 1.13256 0.85913 0.98047 0.84882 1.25051 1.04888 1.07192 0.42213 0.21570 0.37375 1.17428 0.81393 0.72792 0.63875 0.85468 0.87176 0.92492 0.06624 0.03010 0.14774 1.17423 0.81417 0.71932 0.71332 0.90176 0.84717 0.93337 0.14129 0.11783 0.19266 1.17446 0.81401 0.74705 0.54945 0.81819 0.90699 0.83202 -0.00459 0.04835 0.14341 1.17462 0.81393 0.80258 0.25378 0.80928 0.78052 0.84821 0.10700 0.10813 0.05260 1.17445 0.81415 0.75123 0.61265 0.81908 0.84727 0.90635 0.09009 0.11160 0.10222 1.17469 0.81388 0.81023 0.23300 0.83456 0.85013 0.73235 0.12375 0.09773 0.16180 1.17427 0.81428 0.72554 0.61002 0.89017 0.89970 0.87858 0.12195 0.13957 0.12890 1.17439 0.81415 0.75157 0.51761 0.89846 0.86712 0.85143 0.17166 0.07917 0.18582 1.17441 0.81425 0.75883 0.44441 0.86621 0.89936 0.84443 0.01896 0.15917 0.14674 1.17425 0.81441 0.72400 0.68599 0.89066 0.89743 0.91607 0.17551 0.18411 0.21641 1.17444 0.81420 0.75546 0.63691 0.93084 0.81221 0.85153 0.21653 0.12710 0.20019 0.50331 0.19877 0.50567 0.23070 0.50820 0.23034 0.51195 0.25824 0.51212 0.26310 0.51203 0.26853 0.51215 0.27219 0.51174 0.23252 0.51002 0.27543 0.51058 0.26259 0.51015 0.27690 0.51142 0.24507 0.50749 0.22994 0.47119 0.14347 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 S O O O O C C C C C C C C C C C H H H H H H H H H H H H H H 0.258510 -0.257801 -0.226604 -0.418399 -0.203858 -0.250311 -0.555116 -0.029336 0.249353 -0.229108 0.167879 -0.382994 -0.311375 -0.126787 -0.678835 -0.519413 0.297923 0.263626 0.261465 0.229814 0.224783 0.219432 0.215653 0.255740 0.214555 0.226828 0.212954 0.243516 0.262564 0.385343 0.00000 1.39839968e-01 2.78515403e-01 -1.05580572e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3554 0.7079 -2.6836 2.7981 -85.7331 -95.8382 -106.4353 -4.8240 4.5448 0.1730 10.2691 0.1640 -10.4331 -4.8240 4.5448 0.1730 -117.7328 -55.1796 -41.4657 16.2790 -28.5840 -22.4282 -38.5171 -29.1936 -27.9603 1.7723 -1967.4553 -3914.8833 -601.5343 294.5707 7.6440 264.9071 -349.7364 -95.3819 -246.0068 -994.6492 -431.0708 -791.6415 -24.3251 -9.4689 92.0981 0 -1125.5363847 7.772E-9 1.883E-5 7.6348402,0.1218978,-7.756738,-3.5865326,3.3789259,0.12862 C01 [X(C11H14O4S1)] 0.13984 0.2785154 -1.0558057 @ -0.000004999 -0.000017472 0.000011030 -0.000044382 0.000033008 0.000054043 0.000004896 -0.000010917 0.000031890 0.000004159 -0.000012742 0.000020848 -0.000006170 -0.000022574 0.000001305 -0.000026559 0.000067814 0.000029763 0.000001911 -0.000025443 -0.000031064 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AuxInfo=1/0/N:15,12,14,13,10,16,7,8,6,11,9,4,5,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3,13.1,14.1/rA:30SOO1OO1CCC3C3CC3CC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s6;s2;s4s5s6;s10;s8;s13;s12;s1s14;s6;s7;s7;s10;s10;s12;s12;s13;s15;s15;s15;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000236598 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H14O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.18029999999987 0 1 AuxInfo=1/0/N:15,12,14,13,10,16,7,8,6,11,9,4,5,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3,13.1,14.1/rA:30SOO1OO1CCC3C3CC3CC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s6;s2;s4s5s6;s10;s8;s13;s12;s1s14;s6;s7;s7;s10;s10;s12;s12;s13;s15;s15;s15;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10898.inp" -scrdir="/scratch/" chk=000236598-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 000236598 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 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000280 0.000061 0.082987 0.031062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.785129e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.8914186514 196 452 196 64 64 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 30 30 30 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 0 228.18029999999987 AuxInfo=1/0/N:15,12,14,13,10,16,7,8,6,11,9,4,5,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3,13.1,14.1/rA:30SOO1OO1CCC3C3CC3CC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s6;s2;s4s5s6;s10;s8;s13;s12;s1s14;s6;s7;s7;s10;s10;s12;s12;s13;s15;s15;s15;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.290420 0.000000 3.401536 2.331534 0.000000 5.703340 4.334417 4.553414 0.000000 5.896414 3.295604 3.408098 2.322121 0.000000 3.613536 2.397724 2.473974 2.408226 2.493543 0.000000 2.905935 3.713553 2.931248 2.936302 3.578242 1.566087 0.000000 1.815339 4.175421 3.557339 4.176969 4.936125 2.569631 1.506323 0.000000 3.497597 1.384984 1.250296 3.734222 2.817715 1.532461 2.561564 3.242237 0.000000 4.984707 1.498097 2.768491 5.726627 4.300580 3.792570 4.961511 5.315590 2.447294 0.000000 5.075488 3.137666 3.291636 1.402868 1.247040 1.530595 2.561795 3.887012 2.488710 4.438933 0.000000 6.117506 2.435236 4.260914 6.501352 5.177214 4.814614 6.127869 6.394744 3.722446 1.528315 5.340154 0.000000 2.639810 5.194107 4.911004 4.720755 5.941294 3.577864 2.602307 1.388707 4.456368 6.394999 4.775070 7.297353 0.000000 2.640926 5.901923 5.647047 6.114525 7.178220 4.721837 3.839336 2.380853 5.305235 6.911672 6.058124 7.736325 1.444300 0.000000 7.135561 3.825630 5.228428 7.955114 6.429592 6.220497 7.453397 7.670018 4.970389 2.534136 6.730889 1.545288 8.617652 8.934223 0.000000 1.794580 5.592027 5.131668 6.647523 7.285208 4.834688 4.042064 2.563194 5.011830 6.351020 6.300704 7.244572 2.362455 1.384605 8.279466 0.000000 3.800981 2.460605 3.290120 2.629252 3.152097 1.105054 2.192781 2.700633 2.161008 3.944784 2.130739 4.675088 3.359997 4.427874 6.168885 4.688638 0.000000 3.056391 4.018366 2.565742 3.484805 3.634347 2.175103 1.105222 2.167584 2.674906 5.054302 2.908527 6.386687 3.395283 4.486391 7.584878 4.458307 3.077672 0.000000 3.798052 4.541265 3.927598 2.464112 3.755884 2.176062 1.103277 2.124481 3.477179 5.881635 2.643496 6.963293 2.723262 4.126472 8.350781 4.638041 2.612020 1.788583 0.000000 5.546228 2.119779 2.718014 5.822367 4.031641 4.090553 5.237425 5.820246 2.694897 1.105448 4.452916 2.201945 7.011956 7.637763 2.831448 7.072085 4.475134 5.137847 6.124673 0.000000 4.432241 2.121366 2.707899 6.317129 5.046148 4.132992 5.024701 5.128407 2.708521 1.105797 5.045075 2.201485 6.214533 6.537585 2.821619 5.786708 4.314663 5.042833 6.045959 1.793718 0.000000 6.750338 2.651991 4.653224 6.160331 4.784296 4.844939 6.301770 6.755727 3.960524 2.160182 5.072006 1.105755 7.629828 8.222089 2.188819 7.885784 4.672292 6.609398 7.013215 2.531996 3.101079 0.000000 5.871299 2.643780 4.644157 6.612803 5.649625 4.869007 6.117321 6.164655 3.962179 2.160368 5.583394 1.106001 6.898720 7.210194 2.188409 6.759565 4.505753 6.528609 6.933530 3.101133 2.538351 1.778370 0.000000 3.697118 5.694515 5.566388 4.384115 5.986969 3.829239 2.910219 2.177948 4.984608 7.019377 4.758498 7.850760 1.093812 2.241499 9.252353 3.391227 3.521434 3.801523 2.607661 7.605210 6.978402 8.049563 7.451988 0.000000 7.607941 4.172167 5.277698 8.113868 6.337158 6.490763 7.728381 8.109692 5.174044 2.803814 6.827466 2.203435 9.165061 9.578797 1.106016 8.909463 6.598884 7.730626 8.615987 2.650516 3.185852 2.555782 3.114803 9.788162 0.000000 8.006805 4.624934 6.246371 8.611363 7.168936 7.008268 8.304432 8.487411 5.871690 3.495943 7.464614 2.193823 9.341171 9.624441 1.104131 9.023884 6.831154 8.521584 9.155446 3.840527 3.834804 2.529986 2.532223 9.929108 1.785022 0.000000 6.839324 4.168809 5.273964 8.465354 7.018515 6.510827 7.580593 7.624315 5.178257 2.807212 7.219037 2.203667 8.564711 8.723003 1.106003 7.927239 6.482471 7.664746 8.553147 3.205189 2.643101 3.115111 2.552782 9.301828 1.787377 1.785095 0.000000 3.696702 6.842554 6.725262 6.851922 8.100956 5.664323 4.805777 3.406697 6.327649 7.864954 6.939386 8.585375 2.242366 1.092644 9.785435 2.182759 5.259222 5.498624 4.944692 8.639044 7.498199 9.054980 7.972472 2.652577 10.487670 10.411260 9.565198 0.000000 2.511178 6.278228 5.825746 7.704904 8.230033 5.800026 5.073929 3.622799 5.801128 6.852082 7.295025 7.678086 3.419800 2.237790 8.569830 1.088620 5.640267 5.407694 5.713043 7.607632 6.157771 8.419615 7.142411 4.407153 9.241563 9.286115 8.091492 2.670734 0.000000 6.651549 4.978819 5.212136 0.995525 2.399076 3.279609 3.844134 5.145307 4.452164 6.287643 1.969136 6.998762 5.685679 7.091853 8.412288 7.635627 3.536684 4.247503 3.325164 6.259271 6.973687 6.531426 7.200560 5.289464 8.480304 9.033776 9.009311 7.808306 8.693945 0.000000 C11H14O4S 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 0 228.18029999999987 AuxInfo=1/0/N:15,12,14,13,10,16,7,8,6,11,9,4,5,3,2,1/CRV:3.3,4.3,6.3,8.3,10.3,11.3,13.1,14.1/rA:30SOO1OO1CCC3C3CC3CC3C3CC3HHHHHHHHHHHHHH/rB:;;;;;s6;s1s7;s2s3s6;s2;s4s5s6;s10;s8;s13;s12;s1s14;s6;s7;s7;s10;s10;s12;s12;s13;s15;s15;s15;s14;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5218364 0.2986247 0.2131352 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= 8256 NPrTT= 41418 LenC2= 7284 LenP2D= 23264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 1.70D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1125.07569091862 -1124.92919898435 0.146491934271 -1125.34396215187 -0.414763167521 -1125.20899092354 0.134971228330 -1125.49775782532 -0.288766901782 -1125.53427064259 -0.036512817271 -1125.53612327632 -0.001852633722 -1125.53632761565 -0.000204339332 -1125.53637095394 -0.000043338288 -1125.53637528330 -0.000004329362 -1125.53636899729 0.000006286011 -1125.53636753963 0.000001457655 -1125.53636946484 -0.000001925205 -1125.53636942441 0.000000040432 -1125.53636947870 -0.000000054297 -1125.53636948215 -0.000000003445 -1125.53636948235 -0.000000000199 -1125.53636948238 -0.000000000033 -1125.53636948233 0.000000000047 -1125.53636948 19 1.121078202946e+03 -5.042348776059e+03 1.597842784979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202036. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.08D-15 1.08D-09 XBig12= 2.23D+02 7.66D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 1.07D+02 3.64D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 4.85D-01 7.36D-02. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 3.85D-04 1.43D-03. 64 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 5.00D-08 1.53D-05. 9 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 2.69D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 5.27D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 436 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.064 -5.674 156.256 -20.351 -5.101 111.978 255.805 -11.705 271.867 -64.597 -21.861 236.362 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1586.300S 2017-12-16T00:39:11.000+01:00 -88.11387 -18.82534 -18.81101 -18.78252 -18.76665 -10.05517 -10.03550 -9.95458 -9.94921 -9.93906 -9.92700 -9.92627 -9.91125 -9.90990 -9.90330 -9.89301 -7.71537 -5.73718 -5.73234 -5.72722 -1.03263 -1.01354 -0.95270 -0.93679 -0.80558 -0.75781 -0.72201 -0.67959 -0.66958 -0.63916 -0.60956 -0.58372 -0.53813 -0.51041 -0.50669 -0.48654 -0.47164 -0.46002 -0.45230 -0.43823 -0.42308 -0.41510 -0.40589 -0.39030 -0.38405 -0.37452 -0.36524 -0.35700 -0.35283 -0.34936 -0.33348 -0.33086 -0.32807 -0.31967 -0.31686 -0.30159 -0.29912 -0.29734 -0.29033 -0.26060 -0.24854 -0.23491 -0.22550 -0.20584 -0.06973 -0.05537 -0.04743 0.00427 0.02075 0.02567 0.04724 0.05303 0.08689 0.10370 0.10563 0.11341 0.11944 0.12060 0.13215 0.13456 0.13900 0.15390 0.15400 0.16203 0.16435 0.17203 0.17382 0.17624 0.18752 0.20311 0.21708 0.21783 0.22479 0.23840 0.24519 0.26338 0.27018 0.27193 0.27531 0.28475 0.29052 0.29516 0.30110 0.30224 0.30799 0.31939 0.32659 0.33831 0.34088 0.35755 0.36706 0.37532 0.38552 0.39230 0.39951 0.41546 0.42167 0.43213 0.44052 0.45765 0.46086 0.46866 0.47532 0.48949 0.49827 0.50206 0.51589 0.53918 0.56803 0.57371 0.58588 0.60699 0.61679 0.62344 0.63209 0.66490 0.69073 0.72892 0.73897 0.76298 0.77595 0.80437 0.81931 0.83701 0.85218 0.85422 0.86196 0.87272 0.89541 0.90481 0.92987 0.93891 0.94415 0.96323 0.98467 1.02603 1.03674 1.04177 1.05240 1.06061 1.07851 1.09743 1.10773 1.13010 1.13954 1.18756 1.20735 1.22034 1.32825 1.35173 1.36158 1.42817 1.57130 1.67385 1.69602 1.75663 5.10756 5.13883 5.25592 7.43683 22.31590 22.40063 22.46488 22.48473 22.48925 22.58602 22.59261 22.63821 22.64798 22.66137 22.72696 41.44270 41.51163 41.51766 41.54909 191.69732 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 S O O O O C C C C C C C C C C C H H H H H H H H H H H H H H 0.258346 -0.257869 -0.226642 -0.418428 -0.203874 -0.250382 -0.555553 -0.029129 0.249448 -0.228801 0.168040 -0.382978 -0.311325 -0.126772 -0.678889 -0.519331 0.297973 0.263745 0.261522 0.229736 0.224707 0.219402 0.215624 0.255717 0.214549 0.226834 0.212954 0.243489 0.262553 0.385334 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 S O O O O C C C C C C C C C C C 0.258346 -0.257869 -0.226642 -0.033093 -0.203874 0.047591 -0.030286 -0.029129 0.249448 0.225642 0.168040 0.052048 -0.055608 0.116717 -0.024552 -0.256778 0.00000 1.11685834e-01 6.35522875e-03 -1.09541722e+00 1.60064184e+02 -5.67369911e+00 1.56256110e+02 -2.03513444e+01 -5.10063856e+00 1.11977650e+02 -12.8827 -5.6684 -0.0014 -0.0011 0.0015 2.4359 3.8239 22.6201 30.6435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.3493 22.5750 30.5173 38.6551 54.5968 69.2895 79.0074 95.1002 126.5048 164.0786 205.9892 215.0607 219.2492 254.9669 291.6339 311.0984 348.2746 373.6575 456.7600 501.7930 535.5652 548.4854 585.9764 595.8301 620.7152 645.6402 678.0204 698.9658 710.3215 724.2659 756.6246 819.8391 831.2309 839.5026 877.1747 878.4510 904.4992 916.5028 936.6771 966.8521 1021.9012 1046.6488 1050.0872 1065.3162 1082.3373 1124.1413 1137.5074 1142.0204 1152.2332 1203.2030 1226.9583 1230.0876 1244.1620 1279.2524 1295.0829 1303.2112 1320.2529 1326.0582 1350.2198 1373.2287 1397.3582 1457.7252 1470.0167 1477.6334 1478.3907 1479.9233 1489.8244 1555.0656 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