Gaussian 09 GINC-KIMIK2079 CBGUSER 000295195 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 305.1155999999998 0 1 AuxInfo=1/0/N:14,15,16,10,17,18,12,13,9,19,8,11,7,2,1,6,4,5,3/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s7;s7;s1s9;s8;s8;s9;s10;s11s15;s12;s13;s2s17s18;s6;s10;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3815.inp" -scrdir="/scratch/" chk=000295195.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295195 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 35 35 32 16 16 14 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 11 19 4 5 6 8 7 20 9 10 12 13 11 14 15 21 16 17 22 18 23 24 25 26 16 27 28 19 29 19 30 1.7307 1.7218 1.4467 1.4416 1.7259 1.7277 1.4168 1.034 1.4244 1.4081 1.4004 1.3993 1.3987 1.4922 1.3954 1.0959 1.3958 1.3967 1.0979 1.3975 1.0966 1.1021 1.1026 1.0975 1.396 1.0908 1.088 1.3983 1.0906 1.3977 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 7 6 6 9 3 3 12 7 7 11 7 7 15 1 1 9 8 8 17 8 8 18 9 9 9 24 24 25 10 10 16 11 11 15 12 12 19 13 13 19 2 2 17 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 8 6 8 8 7 20 20 9 10 10 12 13 13 11 14 14 15 21 21 9 16 16 17 22 22 18 23 23 24 25 26 25 26 26 16 27 27 15 28 28 19 29 29 19 30 30 17 18 18 121.5385 102.5222 109.3315 109.3434 109.185 103.2706 126.704 118.4262 114.8076 119.2191 120.8066 119.9709 119.3504 120.3198 120.3268 117.311 123.1849 119.5039 120.3683 120.7965 118.7527 118.6515 118.0111 123.337 120.2394 120.1637 119.5946 120.2034 120.4203 119.3752 110.9102 110.9487 113.9104 106.7981 107.0108 106.9005 120.7524 119.4986 119.7466 118.231 120.7315 121.0344 118.5146 120.7657 120.7194 118.5511 120.716 120.7327 118.9053 118.9329 122.1617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 8 8 4 4 5 5 6 6 3 3 20 20 6 6 10 10 6 6 9 9 3 3 13 13 3 3 12 12 7 7 14 14 7 7 7 11 11 11 7 7 21 21 1 1 9 9 8 8 22 22 8 8 23 23 10 10 27 27 12 12 29 29 13 13 30 30 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 7 20 7 20 7 20 12 13 12 13 12 13 9 10 9 10 11 14 11 14 15 21 15 21 17 22 17 22 18 23 18 23 1 16 1 16 24 25 26 24 25 26 16 27 16 27 15 28 15 28 19 29 19 29 19 30 19 30 11 28 11 28 2 18 2 18 2 17 2 17 -169.5957 7.375 -39.367 137.6038 76.777 -106.2522 -12.9806 166.3868 -148.1329 31.2345 95.6106 -85.022 -163.555 15.7706 19.3798 -161.2947 177.6094 -2.5427 -1.7219 178.1261 -177.5015 5.8421 1.819 -174.8374 179.9159 0.471 0.5486 -178.8964 -179.9634 -0.342 -0.6022 179.0192 -179.3842 0.384 0.7621 -179.4698 119.0479 -122.4271 -1.7472 -61.1074 57.4176 178.0976 -0.522 -179.948 176.202 -3.224 -179.3527 0.0161 0.8777 -179.7535 -0.1246 -179.9565 179.3235 -0.5084 0.2299 -179.8609 -179.3954 0.5137 -0.8088 179.8244 178.6158 -0.7511 179.8736 -0.2516 -0.2944 179.5803 -179.9261 0.1992 0.1647 -179.71 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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= 11026 NPrTT= 54385 LenC2= 9451 LenP2D= 29540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.91D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00379 0.00631 0.01010 0.01250 0.01636 0.01816 0.01997 0.02081 0.02096 0.02103 0.02115 0.02116 0.02118 0.02121 0.02123 0.02125 0.02137 0.02144 0.02162 0.02169 0.02193 0.02388 0.07270 0.07462 0.08548 0.10185 0.10865 0.13026 0.14354 0.15897 0.15950 0.15980 0.15994 0.15999 0.16001 0.16022 0.16091 0.16240 0.16367 0.17936 0.19603 0.20913 0.22007 0.22163 0.22512 0.23722 0.23946 0.24659 0.24969 0.25041 0.25173 0.28333 0.31424 0.32263 0.32995 0.33401 0.33549 0.33741 0.33920 0.34071 0.34246 0.34465 0.34737 0.34741 0.34857 0.35235 0.35546 0.41629 0.42019 0.42118 0.42756 0.43657 0.45187 0.45565 0.45743 0.46007 0.46185 0.46468 0.48236 0.49368 0.55002 0.64417 0.95924 RFO step: Lambda=-4.76263347D-08. 1 2 0.00171646 0.00000095 0.00000052 0.00000006 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 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 D69 D70 3.46802 3.43057 3.06916 3.06178 3.66384 3.58078 2.68152 1.95402 2.71962 2.68734 2.65658 2.65571 2.67025 2.86419 2.65887 2.06630 2.66365 2.66929 2.06921 2.67069 2.06773 2.07880 2.09294 2.09198 2.67165 2.06831 2.06585 2.66738 2.06609 2.66539 2.06584 2.16137 1.80086 1.88240 1.84966 1.86673 1.88885 2.04701 1.80723 2.03002 2.11200 2.05306 2.11763 2.05682 2.06703 2.15928 2.02659 2.10315 2.15331 2.09275 2.07035 2.11998 2.09170 2.03485 2.15658 2.06047 2.10625 2.11586 2.05967 2.10810 2.11516 1.93960 1.94790 1.94221 1.86952 1.87867 1.88258 2.09895 2.09615 2.08769 2.07293 2.09621 2.11398 2.07435 2.10565 2.10316 2.07514 2.10395 2.10409 2.07218 2.07366 2.13731 2.90199 0.64021 -1.08699 2.93442 0.91025 -1.35153 -0.33225 2.79943 -2.69225 0.43943 1.60497 -1.54654 -1.98688 1.18799 0.16518 -2.94313 -3.07556 0.04881 0.03152 -3.12730 3.11119 -0.01484 0.00299 -3.12304 3.14056 0.03604 0.00945 -3.09507 3.13694 -0.02906 -0.01519 3.10199 3.11133 -0.04256 -0.01250 3.11680 3.04564 -1.15186 0.95219 -0.11446 1.97121 -2.20792 -0.02923 -3.14058 3.09636 -0.01499 -3.13538 -0.00544 0.01813 -3.13512 0.00591 -3.12887 3.11022 -0.02456 0.00538 -3.14051 -3.11171 0.02560 0.01925 -3.11057 3.13074 0.00093 3.13630 -0.01553 -0.01209 3.11927 3.14108 0.00973 0.00378 -3.12757 0.00002 0.00003 0.00001 -0.00006 0.00004 -0.00002 0.00007 0.00001 -0.00006 0.00000 0.00001 0.00001 0.00006 0.00001 0.00000 0.00000 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0.00015 0.00021 0.00004 0.00009 -0.00001 -0.00001 -0.00005 -0.00004 0.00003 0.00002 0.00007 0.00005 0.00010 0.00007 0.00009 0.00006 0.00139 0.00143 0.00141 0.00140 0.00144 0.00143 0.00003 -0.00003 -0.00003 -0.00009 -0.00003 0.00002 0.00000 0.00005 0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00003 -0.00004 -0.00001 -0.00005 -0.00011 0.00001 -0.00005 -0.00004 -0.00001 -0.00002 0.00001 0.00006 0.00003 0.00003 0.00000 0.00002 0.00005 0.00003 0.00000 0.00030 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00012 0.00005 -0.00001 -0.00006 -0.00002 -0.00008 -0.00011 0.00003 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00005 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00006 0.00003 0.00004 0.00000 0.00000 0.00002 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3.46805 3.43064 3.06909 3.06169 3.66422 3.58068 2.68176 1.95407 2.71943 2.68735 2.65660 2.65575 2.67036 2.86423 2.65887 2.06630 2.66365 2.66927 2.06921 2.67066 2.06773 2.07879 2.09293 2.09201 2.67167 2.06831 2.06587 2.66738 2.06610 2.66541 2.06585 2.16127 1.80092 1.88245 1.84963 1.86662 1.88903 2.04669 1.80707 2.02996 2.11197 2.05294 2.11778 2.05693 2.06701 2.15920 2.02656 2.10315 2.15333 2.09268 2.07032 2.12008 2.09180 2.03482 2.15651 2.06050 2.10626 2.11582 2.05972 2.10805 2.11516 1.93960 1.94788 1.94213 1.86958 1.87870 1.88258 2.09892 2.09621 2.08767 2.07301 2.09616 2.11396 2.07439 2.10562 2.10316 2.07516 2.10392 2.10410 2.07218 2.07370 2.13726 2.90065 0.63933 -1.08842 2.93345 0.90876 -1.35256 -0.33278 2.79886 -2.69261 0.43902 1.60461 -1.54694 -1.98679 1.18819 0.16468 -2.94353 -3.07566 0.04872 0.03129 -3.12750 3.11119 -0.01478 0.00310 -3.12286 3.14046 0.03599 0.00939 -3.09508 3.13701 -0.02897 -0.01516 3.10204 3.11138 -0.04237 -0.01246 3.11697 3.04718 -1.15026 0.95374 -0.11291 1.97284 -2.20635 -0.02917 -3.14054 3.09634 -0.01503 -3.13529 -0.00537 0.01810 -3.13517 0.00598 -3.12883 3.11023 -0.02458 0.00538 -3.14050 -3.11172 0.02558 0.01915 -3.11064 3.13067 0.00088 3.13625 -0.01557 -0.01212 3.11925 3.14109 0.00974 0.00379 -3.12757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000014 0.005362 0.001716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.321174e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 3 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 11 19 4 5 6 8 7 20 9 10 12 13 11 14 15 21 16 17 22 18 23 24 25 26 16 27 28 19 29 19 30 1.8352 1.8154 1.6241 1.6202 1.9388 1.8949 1.419 1.034 1.4392 1.4221 1.4058 1.4053 1.413 1.5157 1.407 1.0934 1.4095 1.4125 1.095 1.4133 1.0942 1.1001 1.1075 1.107 1.4138 1.0945 1.0932 1.4115 1.0933 1.4105 1.0932 -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 = 0.0|-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 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 4 4 4 5 5 6 3 3 7 6 6 9 3 3 12 7 7 11 7 7 15 1 1 9 8 8 17 8 8 18 9 9 9 24 24 25 10 10 16 11 11 15 12 12 19 13 13 19 2 2 17 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 5 6 8 6 8 8 7 20 20 9 10 10 12 13 13 11 14 14 15 21 21 9 16 16 17 22 22 18 23 23 24 25 26 25 26 26 16 27 27 15 28 28 19 29 29 19 30 30 17 18 18 123.8372 103.1817 107.8538 105.9777 106.9556 108.2231 117.285 103.5467 116.3114 121.0085 117.6318 121.3315 117.8471 118.4324 123.7179 116.1152 120.5014 123.3755 119.9057 118.6222 121.466 119.8454 116.588 123.563 118.056 120.679 121.2301 118.0103 120.7851 121.1895 111.1306 111.6063 111.2806 107.1157 107.6399 107.8637 120.2608 120.1008 119.6159 118.7704 120.1038 121.1224 118.8516 120.645 120.5022 118.8967 120.5472 120.5557 118.7269 118.8117 122.4589 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 4 4 5 5 8 8 4 4 5 5 6 6 3 3 20 20 6 6 10 10 6 6 9 9 3 3 13 13 3 3 12 12 7 7 14 14 7 7 7 11 11 11 7 7 21 21 1 1 9 9 8 8 22 22 8 8 23 23 10 10 27 27 12 12 29 29 13 13 30 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 7 20 7 20 7 20 12 13 12 13 12 13 9 10 9 10 11 14 11 14 15 21 15 21 17 22 17 22 18 23 18 23 1 16 1 16 24 25 26 24 25 26 16 27 16 27 15 28 15 28 19 29 19 29 19 30 19 30 11 28 11 28 2 18 2 18 2 17 2 166.2716 36.6814 -62.28 168.1298 52.1532 -77.4369 -19.0362 160.3957 -154.2546 25.1773 91.958 -88.6101 -113.8397 68.0671 9.4641 -168.6291 -176.2166 2.7969 1.8057 -179.1809 178.2583 -0.8503 0.1716 -178.9371 179.9411 2.0647 0.5417 -177.3346 179.7333 -1.665 -0.8706 177.7311 178.2659 -2.4383 -0.7163 178.5796 174.5025 -65.997 54.5565 -6.5583 112.9423 -126.5042 -1.6745 -179.9417 177.4082 -0.859 -179.6443 -0.3119 1.0387 -179.6289 0.3387 -179.2713 178.2027 -1.4072 0.3082 -179.9378 -178.2876 1.4665 1.1029 -178.2225 179.3785 0.0531 179.6968 -0.8898 -0.6927 178.7207 179.9705 0.5575 0.2164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.1155999999998 AuxInfo=1/0/N:14,15,16,10,17,18,12,13,9,19,8,11,7,2,1,6,4,5,3/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s7;s7;s1s9;s8;s8;s9;s10;s11s15;s12;s13;s2s17s18;s6;s10;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.355714 0.000000 6.752657 6.218903 0.000000 7.593140 6.827680 1.446731 0.000000 7.143708 6.835819 1.441636 2.520564 0.000000 5.146553 6.827212 1.725897 2.480826 2.589460 0.000000 4.007393 7.135409 2.812299 3.843408 3.171003 1.416805 0.000000 7.029818 4.491296 1.727655 2.594730 2.588447 2.707846 3.472834 0.000000 2.696911 7.736422 4.079469 4.910570 4.586030 2.450793 1.424368 4.566027 0.000000 4.500518 7.225796 3.194065 4.485648 2.936395 2.456335 1.408113 3.748543 2.452654 0.000000 1.730735 8.308634 5.206203 6.188574 5.466277 3.708041 2.411111 5.561221 1.398721 2.769909 0.000000 7.738463 3.983977 2.705075 2.911224 3.808664 3.551035 4.489447 1.400351 5.360774 5.010319 6.447878 0.000000 6.970423 3.984850 2.717265 3.874689 2.992597 3.455250 3.706445 1.399269 4.776074 3.541718 5.465446 2.428525 0.000000 2.971666 8.131221 4.622508 5.071630 5.447663 2.933251 2.565544 5.101734 1.492164 3.842230 2.497743 5.562346 5.596369 0.000000 3.979517 7.854783 4.577195 5.876278 4.230658 3.730716 2.432376 4.941858 2.825525 1.395356 2.395886 6.176873 4.469820 4.316585 0.000000 2.685654 8.378485 5.442115 6.624787 5.360614 4.237360 2.821090 5.748014 2.459775 2.426457 1.395789 6.825666 5.364268 3.806421 1.395955 0.000000 8.332490 2.692065 4.007938 4.301192 4.962140 4.740840 5.469151 2.425224 6.208045 5.887959 7.149894 1.396689 2.810302 6.407401 6.889538 7.474275 0.000000 7.618027 2.691978 4.016545 5.009275 4.362839 4.668893 4.841686 2.424532 5.706236 4.691471 6.270460 2.809410 1.397477 6.436630 5.398813 6.156782 2.447352 0.000000 8.257680 1.721794 4.497118 5.153305 5.158508 5.176360 5.591565 2.769506 6.336789 5.729359 7.048728 2.402198 2.402850 6.782901 6.531081 7.156084 1.398282 1.397722 0.000000 5.162175 7.335222 2.397271 2.585379 3.430819 1.034006 2.075052 3.368516 2.589755 3.332899 3.971901 3.885729 4.298326 2.516026 4.496262 4.769459 5.092929 5.416599 5.724793 0.000000 5.594191 7.131227 2.821866 4.170986 2.128564 2.711070 2.182680 3.472513 3.450960 1.095943 3.864018 4.841341 3.223912 4.741117 2.149260 3.407762 5.762148 4.478567 5.587266 3.691605 0.000000 8.064452 4.852943 2.853652 2.499154 4.120787 3.651203 4.816594 2.170557 5.622345 5.533578 6.843936 1.097873 3.423459 5.588418 6.782235 7.371969 2.161161 3.907221 3.400000 3.722942 5.388731 0.000000 6.700054 4.850196 2.878892 4.235492 2.667722 3.486910 3.431407 2.171272 4.588539 2.870997 5.096664 3.424199 1.096612 5.649838 3.688128 4.752467 3.906869 2.158461 3.397759 4.461903 2.408312 4.331302 0.000000 2.886657 7.830328 5.249443 5.714196 6.167711 3.665759 3.282602 5.400494 2.148250 4.478279 2.820989 5.693259 5.802872 1.102079 4.815415 4.150932 6.328977 6.427738 6.652287 3.295002 5.413875 5.774710 5.966231 0.000000 2.846180 9.232412 5.440127 5.792939 6.165017 3.727158 3.302302 6.105669 2.149110 4.476359 2.797123 6.589844 6.617563 1.102578 4.799709 4.129133 7.482552 7.506678 7.881356 3.214599 5.393242 6.540507 6.591724 1.769916 0.000000 4.068709 7.925154 4.088687 4.270594 5.098528 2.518327 2.723355 4.665938 2.181400 4.123447 3.438728 4.970778 5.414276 1.097483 4.891781 4.636848 5.924665 6.303776 6.506272 1.789465 4.841350 4.817757 5.607331 1.768258 1.767400 0.000000 4.841583 8.176688 5.182739 6.540495 4.573422 4.606669 3.417154 5.486727 3.916253 2.153105 3.388891 6.790537 4.818087 5.407183 1.090821 2.156302 7.435014 5.674709 6.929112 5.447167 2.460273 7.473679 3.877810 5.887551 5.864830 5.965774 0.000000 2.827434 9.045864 6.501034 7.706223 6.344373 5.325157 3.909019 6.736643 3.438994 3.416671 2.164256 7.810932 6.231676 4.661981 2.167586 1.087987 8.371443 6.908284 7.944535 5.839174 4.307731 8.401120 5.570897 4.887677 4.859509 5.579394 2.498171 0.000000 9.048507 2.845273 4.872640 4.917649 5.916296 5.558606 6.365253 3.418135 6.999148 6.896449 7.981538 2.167584 3.900836 7.014308 7.901496 8.407947 1.090578 3.432856 2.168533 5.760876 6.808074 2.496822 4.997379 6.847848 8.069206 6.459060 8.485749 9.301548 0.000000 7.854053 2.845629 4.884991 5.987109 5.011692 5.448980 5.390611 3.417205 6.196198 5.015770 6.542496 3.900070 2.167868 7.059968 5.478469 6.237312 3.433148 1.090695 2.168266 6.260514 4.805256 4.997872 2.492583 7.007017 8.107209 7.064139 5.583166 6.851757 4.329583 0.000000 0.3996019 0.1602259 0.1362385 -14.04059 -9.99372 -9.96845 -9.96302 -9.96184 -9.95367 -9.95355 -9.94811 -9.94781 -9.93192 -9.91393 -9.91098 -9.91009 -9.90621 -9.21266 -9.19230 -7.95656 -7.03800 -7.02470 -7.02378 -7.01742 -7.00439 -7.00362 -5.97653 -5.97375 -5.97183 -1.11549 -0.99304 -0.87944 -0.86174 -0.83438 -0.81702 -0.77115 -0.74051 -0.72815 -0.72083 -0.67843 -0.64606 -0.63654 -0.60371 -0.59415 -0.55773 -0.54992 -0.52597 -0.49849 -0.48501 -0.47007 -0.46208 -0.45281 -0.43704 -0.43204 -0.42188 -0.41260 -0.40414 -0.40165 -0.39276 -0.38595 -0.38010 -0.36947 -0.35484 -0.35174 -0.33784 -0.33691 -0.33102 -0.32294 -0.29999 -0.29584 -0.28758 -0.28493 -0.28135 -0.27459 -0.27245 -0.27195 -0.25290 -0.22229 -0.20150 -0.09408 -0.07904 -0.04547 -0.03955 -0.02046 -0.00042 0.01805 0.02228 0.04187 0.05636 0.06515 0.07644 0.09134 0.09428 0.10800 0.11769 0.12508 0.12908 0.13375 0.14282 0.15676 0.15950 0.16840 0.17660 0.17956 0.18896 0.20737 0.21209 0.22253 0.23174 0.23493 0.24816 0.25827 0.26589 0.27503 0.27996 0.29995 0.30029 0.30754 0.31151 0.31421 0.32793 0.33968 0.34477 0.34806 0.35196 0.35587 0.36399 0.36641 0.37260 0.37850 0.38018 0.38765 0.39147 0.39301 0.40164 0.40743 0.40846 0.41259 0.43124 0.44275 0.45229 0.47921 0.48865 0.49294 0.49919 0.51972 0.53350 0.55490 0.56115 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0.000000 5.304922 7.304542 1.938822 2.798747 2.848429 0.000000 4.132357 7.145041 2.880097 4.089659 3.376722 1.418997 0.000000 6.271185 4.570232 1.894867 2.848752 2.829545 3.106009 3.488388 0.000000 2.818810 6.870391 3.937801 4.999200 4.669018 2.487740 1.439163 4.018770 0.000000 4.635358 7.706694 3.426322 4.839942 3.218485 2.430566 1.422082 4.126404 2.494379 0.000000 1.835198 7.237968 5.087088 6.305952 5.530299 3.736928 2.420358 4.999207 1.413034 2.801409 0.000000 6.691664 4.098669 2.838203 3.098587 4.069658 3.881349 4.408585 1.405801 4.638571 5.302633 5.704511 0.000000 6.091904 4.099766 2.846273 4.109986 3.111712 3.854738 3.762585 1.405343 4.219331 4.024031 4.839966 2.478836 0.000000 3.176975 6.691462 4.282577 4.931276 5.421852 2.941483 2.565676 4.179196 1.515664 3.878589 2.578815 4.328907 4.704607 0.000000 4.095439 7.991332 4.716735 6.187647 4.412392 3.724384 2.448912 5.074943 2.871946 1.407011 2.429780 6.232139 4.660092 4.387361 0.000000 2.769534 7.783531 5.433272 6.833501 5.458227 4.246081 2.828728 5.472398 2.487117 2.446081 1.409543 6.424860 5.052660 3.887316 1.413778 0.000000 6.908453 2.784093 4.155915 4.495312 5.208248 5.098951 5.374116 2.416492 5.343588 6.215326 6.200915 1.412529 2.851352 4.962926 6.930935 6.941226 0.000000 6.323609 2.784421 4.161710 5.243439 4.502629 5.076494 4.855712 2.416157 4.979479 5.167129 5.411959 2.850560 1.413271 5.287708 5.559443 5.692421 2.473617 0.000000 6.712514 1.815378 4.649706 5.371312 5.355881 5.567868 5.533142 2.754856 5.466459 6.129478 6.043353 2.431422 2.431718 5.380060 6.613077 6.589934 1.411517 1.410462 0.000000 5.347535 7.321374 2.401547 2.733330 3.660965 1.034023 2.093679 3.340005 2.642516 3.342438 4.029805 3.739981 4.312462 2.523864 4.529011 4.814065 4.953785 5.395569 5.634843 0.000000 5.728177 8.165222 3.225843 4.595708 2.594943 2.620960 2.169720 4.267206 3.471405 1.093441 3.894172 5.534965 4.216691 4.734800 2.186652 3.445842 6.559198 5.493345 6.513287 3.637922 0.000000 7.161160 4.974295 2.942898 2.621984 4.380462 3.901270 4.708189 2.178546 4.970904 5.736518 6.187822 1.094978 3.461985 4.442059 6.795707 7.007933 2.190447 3.944849 3.435403 3.536068 5.912572 0.000000 6.143531 4.974175 2.958330 4.437811 2.670566 3.853237 3.588244 2.178603 4.260012 3.457226 4.714826 3.462172 1.094193 5.063858 4.010963 4.627183 3.944971 2.190035 3.434429 4.536654 3.519089 4.351996 0.000000 2.593276 6.711749 5.294514 5.950263 6.405862 4.024776 3.479551 4.939904 2.170131 4.662030 2.696912 4.958573 5.315212 1.100053 4.902632 4.103089 5.331690 5.657990 5.645181 3.615644 5.611856 5.134697 5.721563 0.000000 3.839332 7.640814 4.551110 4.930926 5.749974 2.994210 2.933013 4.810565 2.181769 4.270643 3.270241 4.901678 5.523388 1.107534 4.907483 4.512642 5.689884 6.227526 6.277215 2.349651 5.018397 4.784453 5.849975 1.775914 0.000000 3.998601 5.872381 3.749668 4.269906 5.066465 2.874866 2.851243 3.380009 2.177311 4.204635 3.341644 3.304748 4.075347 1.107029 4.886015 4.551654 3.936102 4.595931 4.509885 2.353416 4.933351 3.392343 4.631907 1.781486 1.790070 0.000000 4.943236 8.636281 5.405425 6.911667 4.794644 4.601788 3.442774 5.814588 3.966428 2.173081 3.422889 7.059612 5.253019 5.481860 1.094502 2.173955 7.736543 6.133280 7.307118 5.481280 2.526776 7.666031 4.437101 5.977293 5.982564 5.959775 0.000000 2.864922 8.286279 6.487387 7.913023 6.428858 5.338945 3.921710 6.417987 3.465599 3.442519 2.174316 7.352453 5.859946 4.752709 2.188959 1.093202 7.744973 6.343177 7.263950 5.889015 4.360895 7.989494 5.399200 4.776165 5.390249 5.457851 2.519751 0.000000 7.503998 2.912474 5.021053 5.092314 6.180941 5.896871 6.246408 3.417580 6.097579 7.190356 6.979099 2.182883 3.944466 5.487811 7.911239 7.831820 1.093329 3.458701 2.180452 5.598765 7.560488 2.537646 5.038018 5.746750 6.137574 4.422401 8.755753 8.618768 0.000000 6.526256 2.914351 5.028599 6.225134 5.113170 5.859315 5.443634 3.416571 5.522596 5.536724 5.701324 3.943632 2.182400 5.992167 5.690293 5.787559 3.459160 1.093194 2.179957 6.272879 5.875022 5.037914 2.535654 6.265458 6.990733 5.423239 6.121290 6.280287 4.353543 0.000000 0.3061936 0.2068881 0.1493120 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= 220 220 220 220 220 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= 11026 NPrTT= 54385 LenC2= 9518 LenP2D= 29714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 223 223 223 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2023.31819833832 -2023.29407688017 0.024121458149 -2023.73291449973 -0.438837619555 -2023.74780624241 -0.014891742680 -2023.94058432474 -0.192778082331 -2023.94891559626 -0.008331271516 -2023.95204301983 -0.003127423571 -2023.95263225842 -0.000589238594 -2023.95270357425 -0.000071315824 -2023.95270450243 -0.000000928183 -2023.95252664522 0.000177857212 -2023.95252752235 -0.000000877133 -2023.95252713015 0.000000392203 -2023.95252769683 -0.000000566683 -2023.95252770094 -0.000000004110 -2023.95252770160 -0.000000000660 -2023.95252770173 -0.000000000134 -2023.95252770173 0.000000000000 -2023.95252770174 -0.000000000008 -2023.95252770 19 2.018980710608e+03 -8.352678352798e+03 2.521274434360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.66823052e-01 1.23851332e+00 -1.37884852e-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 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.025540882 0.029551832 -0.022987908 -0.028301106 0.032465185 0.010371318 0.019202682 0.112779983 -0.031209553 -0.073795688 -0.100453289 -0.133851030 0.062268927 -0.081704755 0.157631930 0.040457296 0.021587762 -0.025736036 -0.005088180 -0.001392917 -0.000224228 -0.038019551 0.041817731 0.014642931 -0.006009926 -0.005803596 0.001494709 -0.004485854 -0.007954462 0.011145434 -0.012357363 -0.017181611 0.017921424 -0.002638653 -0.007854317 -0.015906913 0.012644943 -0.002464918 0.011558372 -0.001708416 0.000638393 -0.012094336 0.001086677 0.000372872 0.008364960 0.005281462 0.004004112 0.006225114 -0.001535686 -0.002216172 -0.004268642 0.003762446 -0.000111147 0.003843053 0.013302062 -0.014665189 -0.004704932 -0.010849668 -0.006140101 0.010616096 0.001401929 0.001175159 -0.002939995 0.001266280 -0.000184236 0.001922351 -0.001641245 -0.000397432 -0.000840351 -0.000500314 0.001896306 -0.001646171 0.001291789 0.000262140 -0.001288056 -0.002704568 -0.001125828 -0.002060832 0.000718515 -0.000474348 0.002727333 0.002867170 0.002296464 0.000786173 -0.001485295 0.000410852 -0.000789212 0.000028452 0.000865528 0.001296997 0.157631930 0.032645519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2024.03335208790 -2024.03337744903 -0.000025361128 -2024.03337654507 0.000000903960 -2024.03337759971 -0.000001054641 -2024.03337763387 -0.000000034167 -2024.03337764791 -0.000000014038 -2024.03337764862 -0.000000000707 -2024.03337764896 -0.000000000341 -2024.03337764895 0.000000000008 -2024.03337764897 -0.000000000018 -2024.03337765 10 2.016942528902e+03 -8.300691733325e+03 2.496885526688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.78085 1.65780 -0.30228 -0.88226 2.11878 -0.98536 -2.21438 -0.73836 0.01045 0.78290 0.04704 -0.09428 0.09237 0.00041 0.00069 0.09807 0.04477 0.01368 -0.00324 -0.11739 -0.24537 -0.00114 -0.07328 -0.01844 -0.08222 0.13187 0.01577 0.03908 -0.01610 -0.01882 -0.00256 0.01420 0.00911 0.07847 -0.00424 0.00121 -0.02929 0.02021 -0.02432 -0.05074 -0.00001 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74383 1.22402 0.97474 1.01002 1.08782 0.93123 1.80164 1.78615 1.79970 0.22774 0.22874 0.22760 0.90532 0.71042 0.88364 0.95716 0.66019 0.90487 0.74384 1.22401 0.97473 1.01024 1.09134 0.92808 1.79627 1.78799 1.80310 0.22797 0.22849 0.22720 0.83917 0.73517 0.92877 0.84048 0.67713 0.95770 0.74107 1.22732 0.97850 1.00446 1.14295 0.60029 1.79633 1.79743 1.79644 0.20988 0.20923 0.20812 0.68461 0.70291 0.70357 0.48256 0.46226 0.29071 1.13288 0.85887 0.98198 1.01497 1.14258 1.11989 0.99553 0.45099 0.43416 0.39115 1.13287 0.85888 0.98174 1.01669 1.20021 1.19384 0.86650 0.47539 0.47504 0.30641 1.15969 0.83048 0.85317 0.90514 0.88659 1.12013 0.93554 0.30910 0.37959 0.17691 1.17439 0.81397 0.75867 0.40031 0.81450 0.85240 0.90565 0.17217 -0.13406 0.00626 1.17446 0.81390 0.74845 0.58388 0.83561 0.80779 0.92389 0.13935 0.04410 0.01534 1.17438 0.81392 0.75389 0.37542 0.82773 0.86858 0.88554 0.06510 -0.15798 -0.00769 1.17439 0.81404 0.75641 0.54248 0.79423 0.93621 0.88323 0.14726 0.18042 0.10905 1.17451 0.81384 0.74458 0.72425 0.86787 0.76615 0.89450 0.17694 0.00945 0.09724 1.17439 0.81406 0.75558 0.54872 0.81884 0.87957 0.91414 0.08594 0.08602 0.17731 1.17440 0.81404 0.75859 0.53950 0.84351 0.86087 0.90442 0.17586 0.01141 0.11284 1.17416 0.81430 0.71904 0.74250 0.91510 0.95106 0.87389 0.19940 0.28343 0.15220 1.17441 0.81416 0.75538 0.53343 0.81159 0.88561 0.91138 0.17720 -0.01092 0.16609 1.17438 0.81409 0.75452 0.52620 0.82668 0.91364 0.87383 0.20107 0.11465 0.05132 1.17439 0.81410 0.75588 0.52110 0.85544 0.86194 0.89513 0.19381 0.03578 0.07319 1.17439 0.81409 0.75605 0.52522 0.82408 0.87895 0.90964 0.07543 0.10220 0.12616 1.17453 0.81399 0.75574 0.63646 0.81973 0.78112 0.92630 0.11678 0.04109 0.03805 0.49233 0.19655 0.50745 0.19801 0.50549 0.19950 0.50537 0.20323 0.50564 0.23140 0.50612 0.24768 0.50728 0.25586 0.51399 0.24403 0.51096 0.22787 0.50915 0.21955 0.50899 0.22000 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 Cl Cl S O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.064846 -0.021652 0.961362 -0.523001 -0.507572 -0.556322 0.235748 -0.086770 0.401102 -0.337730 -0.269324 -0.254580 -0.195434 -0.825078 -0.218335 -0.250387 -0.180752 -0.186208 -0.103786 0.311119 0.294548 0.295012 0.291395 0.262958 0.246198 0.236860 0.241980 0.261176 0.271306 0.271016 0.00000 -2.15786099e-02 1.50976007e+00 -1.37021533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0548 3.8374 -0.3483 3.8536 -131.7920 -158.9810 -121.2339 -4.8878 7.3719 2.2878 5.5436 -21.6454 16.1017 -4.8878 7.3719 2.2878 27.4872 -6.4423 16.5677 27.4237 -26.2210 15.6143 19.1142 -6.3126 16.7331 10.0439 -5294.0415 -3408.7258 -1032.9004 51.1837 345.1643 -37.0546 -12.6553 171.0429 33.6482 -1468.7153 -965.1329 -735.8585 8.3640 52.1590 -19.5525 0 -2024.0333776 4.882E-9 2.309E-5 4.121563,-16.0928109,11.9712479,-3.6339483,5.4808542,1.7008981 C01 [X(C13H11Cl2N1O2S1)] -0.0215786 1.5097601 -0.1370215 @ 0.000009056 0.000022903 0.000004872 -0.000021996 0.000018921 0.000001250 -0.000007570 0.000007087 0.000054539 -0.000011058 -0.000011840 -0.000000455 -0.000010310 0.000014719 -0.000052611 0.000010622 -0.000024215 -0.000050256 0.000049525 0.000118379 0.000027207 0.000021346 -0.000050095 0.000000931 -0.000046011 -0.000082593 0.000001259 -0.000001710 -0.000013104 0.000016871 0.000019865 0.000039298 0.000024889 -0.000011815 0.000016206 -0.000007144 -0.000013481 0.000020166 0.000012156 0.000009590 0.000014860 -0.000021351 0.000001703 0.000001997 0.000004901 -0.000009891 -0.000007831 -0.000009210 0.000009631 -0.000018286 0.000005232 0.000011701 -0.000027143 -0.000002871 0.000000123 -0.000011842 -0.000007913 0.000003380 -0.000012069 -0.000007898 -0.000002515 0.000000662 -0.000007474 0.000003548 -0.000003148 -0.000001476 0.000000082 -0.000002714 -0.000002285 0.000000458 -0.000002898 0.000002373 -0.000000557 -0.000004147 -0.000000123 -0.000009658 -0.000010460 0.000009772 0.000003109 0.000006595 0.000001779 -0.000001462 0.000010457 0.000005285 -0.000003640 -0.000006453 -0.000005308 -0.000002065 -0.000003409 0.000003059 305.1155999999998 AuxInfo=1/0/N:14,15,16,10,17,18,12,13,9,19,8,11,7,2,1,6,4,5,3/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s7;s7;s1s9;s8;s8;s9;s10;s11s15;s12;s13;s2s17s18;s6;s10;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000295195 EM64L-G09RevD.01 16-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11Cl2NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.1155999999998 0 1 AuxInfo=1/0/N:14,15,16,10,17,18,12,13,9,19,8,11,7,2,1,6,4,5,3/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s7;s7;s1s9;s8;s8;s9;s10;s11s15;s12;s13;s2s17s18;s6;s10;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5024.inp" -scrdir="/scratch/" chk=000295195-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000295195 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 35 35 32 16 16 14 12 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 31.9720718 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000052 0.071235 0.031248 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.160948e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1762.8303316756 236 536 236 81 81 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 0 305.1155999999998 AuxInfo=1/0/N:14,15,16,10,17,18,12,13,9,19,8,11,7,2,1,6,4,5,3/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s7;s7;s1s9;s8;s8;s9;s10;s11s15;s12;s13;s2s17s18;s6;s10;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.555836 0.000000 6.647410 6.465074 0.000000 7.730518 7.128260 1.624131 0.000000 7.258439 7.114570 1.620226 2.862431 0.000000 5.304921 7.304543 1.938823 2.798747 2.848430 0.000000 4.132357 7.145041 2.880097 4.089658 3.376723 1.418996 0.000000 6.271185 4.570231 1.894867 2.848752 2.829546 3.106009 3.488389 0.000000 2.818810 6.870391 3.937800 4.999199 4.669017 2.487739 1.439162 4.018769 0.000000 4.635358 7.706695 3.426322 4.839942 3.218486 2.430566 1.422082 4.126404 2.494379 0.000000 1.835198 7.237968 5.087088 6.305952 5.530300 3.736928 2.420358 4.999208 1.413035 2.801410 0.000000 6.691664 4.098670 2.838203 3.098586 4.069658 3.881349 4.408585 1.405801 4.638570 5.302633 5.704512 0.000000 6.091904 4.099766 2.846273 4.109985 3.111712 3.854738 3.762585 1.405342 4.219331 4.024032 4.839967 2.478835 0.000000 3.176975 6.691462 4.282577 4.931275 5.421852 2.941482 2.565675 4.179196 1.515663 3.878588 2.578815 4.328908 4.704606 0.000000 4.095439 7.991332 4.716734 6.187646 4.412391 3.724383 2.448912 5.074943 2.871946 1.407011 2.429781 6.232138 4.660092 4.387360 0.000000 2.769534 7.783531 5.433272 6.833500 5.458228 4.246081 2.828729 5.472398 2.487118 2.446081 1.409544 6.424860 5.052661 3.887316 1.413777 0.000000 6.908453 2.784093 4.155915 4.495311 5.208248 5.098951 5.374116 2.416492 5.343587 6.215326 6.200915 1.412529 2.851352 4.962926 6.930935 6.941227 0.000000 6.323609 2.784421 4.161709 5.243439 4.502629 5.076494 4.855712 2.416156 4.979479 5.167129 5.411959 2.850560 1.413271 5.287708 5.559443 5.692421 2.473617 0.000000 6.712514 1.815379 4.649705 5.371311 5.355881 5.567867 5.533141 2.754855 5.466458 6.129478 6.043353 2.431422 2.431717 5.380060 6.613077 6.589934 1.411517 1.410462 0.000000 5.347535 7.321374 2.401548 2.733330 3.660965 1.034023 2.093679 3.340006 2.642515 3.342439 4.029805 3.739981 4.312462 2.523863 4.529010 4.814065 4.953785 5.395569 5.634843 0.000000 5.728176 8.165222 3.225843 4.595707 2.594943 2.620960 2.169720 4.267206 3.471404 1.093441 3.894172 5.534965 4.216691 4.734799 2.186652 3.445842 6.559198 5.493345 6.513287 3.637922 0.000000 7.161160 4.974295 2.942898 2.621984 4.380463 3.901270 4.708190 2.178547 4.970903 5.736519 6.187823 1.094978 3.461985 4.442059 6.795707 7.007934 2.190446 3.944849 3.435402 3.536068 5.912573 0.000000 6.143531 4.974175 2.958330 4.437811 2.670566 3.853237 3.588245 2.178603 4.260011 3.457226 4.714827 3.462172 1.094193 5.063858 4.010963 4.627183 3.944971 2.190035 3.434429 4.536654 3.519090 4.351997 0.000000 2.593276 6.711749 5.294514 5.950262 6.405862 4.024775 3.479550 4.939904 2.170131 4.662029 2.696912 4.958573 5.315211 1.100053 4.902631 4.103089 5.331690 5.657990 5.645180 3.615643 5.611856 5.134696 5.721563 0.000000 3.839332 7.640814 4.551111 4.930927 5.749975 2.994209 2.933012 4.810566 2.181769 4.270643 3.270241 4.901678 5.523388 1.107534 4.907483 4.512642 5.689884 6.227526 6.277214 2.349651 5.018397 4.784454 5.849976 1.775914 0.000000 3.998602 5.872382 3.749668 4.269906 5.066465 2.874865 2.851242 3.380009 2.177311 4.204636 3.341645 3.304748 4.075347 1.107030 4.886015 4.551655 3.936102 4.595931 4.509885 2.353416 4.933351 3.392342 4.631907 1.781486 1.790070 0.000000 4.943236 8.636282 5.405425 6.911666 4.794644 4.601789 3.442775 5.814589 3.966428 2.173081 3.422889 7.059612 5.253020 5.481860 1.094503 2.173955 7.736543 6.133281 7.307118 5.481281 2.526776 7.666032 4.437102 5.977293 5.982564 5.959776 0.000000 2.864922 8.286280 6.487387 7.913023 6.428858 5.338945 3.921710 6.417987 3.465599 3.442519 2.174316 7.352453 5.859946 4.752709 2.188959 1.093202 7.744973 6.343177 7.263949 5.889015 4.360895 7.989495 5.399200 4.776165 5.390249 5.457851 2.519751 0.000000 7.503998 2.912474 5.021053 5.092315 6.180942 5.896871 6.246408 3.417580 6.097579 7.190356 6.979099 2.182884 3.944466 5.487811 7.911239 7.831821 1.093329 3.458701 2.180452 5.598765 7.560489 2.537646 5.038018 5.746750 6.137574 4.422400 8.755754 8.618768 0.000000 6.526255 2.914351 5.028599 6.225133 5.113170 5.859315 5.443634 3.416571 5.522596 5.536724 5.701324 3.943632 2.182400 5.992166 5.690292 5.787559 3.459160 1.093194 2.179957 6.272879 5.875022 5.037914 2.535654 6.265457 6.990734 5.423239 6.121291 6.280287 4.353543 0.000000 C13H11Cl2NO2S 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 0 305.1155999999998 AuxInfo=1/0/N:14,15,16,10,17,18,12,13,9,19,8,11,7,2,1,6,4,5,3/E:(5,6)(7,8)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s6;s3;s7;s7;s1s9;s8;s8;s9;s10;s11s15;s12;s13;s2s17s18;s6;s10;s12;s13;s14;s14;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3061936 0.2068881 0.1493120 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= 11026 NPrTT= 54385 LenC2= 9518 LenP2D= 29714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.87D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 222 222 223 223 223 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2023.36410890409 -2022.93723382435 0.426875079732 -2023.39073177983 -0.453497955480 -2022.05033592816 1.340395851679 -2023.83779854996 -1.787462621800 -2023.86149793523 -0.023699385275 -2024.02279534808 -0.161297412847 -2024.03151975425 -0.008724406169 -2024.03267283988 -0.001153085631 -2024.03313904486 -0.000466204980 -2024.03319158293 -0.000052538075 -2024.03319786921 -0.000006286276 -2024.03341395999 -0.000216090783 -2024.03341320648 0.000000753514 -2024.03341417140 -0.000000964919 -2024.03341454320 -0.000000371801 -2024.03341470612 -0.000000162926 -2024.03341472296 -0.000000016836 -2024.03341472472 -0.000000001764 -2024.03341472489 -0.000000000169 -2024.03341472491 -0.000000000019 -2024.03341472496 -0.000000000044 -2024.03341472 22 2.016942390074e+03 -8.300691528406e+03 2.496885391931e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 402653184 MDV= 11401710 LenX= 11401710 LenY= 11345573 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= 27966 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727596. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.35D-14 1.08D-09 XBig12= 5.56D+02 1.69D+01. AX will form 90 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 1 Test12= 1.35D-14 1.08D-09 XBig12= 2.22D+02 3.31D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 2 Test12= 1.35D-14 1.08D-09 XBig12= 1.22D+00 1.51D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 90 vectors produced by pass 3 Test12= 1.35D-14 1.08D-09 XBig12= 2.12D-03 5.68D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 78 vectors produced by pass 4 Test12= 1.35D-14 1.08D-09 XBig12= 6.50D-07 7.13D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 11 vectors produced by pass 5 Test12= 1.35D-14 1.08D-09 XBig12= 8.29D-11 6.11D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.08D-09 XBig12= 1.60D-14 1.98D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 452 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.482 4.181 222.806 -27.600 -4.071 177.204 378.893 35.035 483.335 -92.135 -20.697 439.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2350.500S 2018-04-16T17:34:46.000+02:00 -100.73010 -100.71458 -88.31362 -18.78477 -18.78434 -14.05079 -10.00396 -9.98240 -9.98229 -9.97252 -9.96216 -9.96107 -9.95852 -9.95757 -9.95209 -9.93371 -9.93080 -9.92504 -9.91895 -9.20908 -9.19361 -7.90484 -7.03498 -7.02114 -7.02056 -7.01924 -7.00570 -7.00538 -5.92488 -5.92248 -5.92231 -0.99215 -0.90183 -0.86755 -0.84721 -0.81749 -0.80048 -0.76554 -0.73087 -0.72628 -0.71959 -0.68068 -0.64872 -0.64004 -0.60401 -0.57471 -0.56274 -0.55240 -0.51159 -0.49507 -0.47243 -0.46582 -0.45713 -0.44887 -0.43810 -0.43508 -0.42771 -0.40961 -0.40408 -0.40323 -0.39357 -0.38771 -0.37497 -0.37255 -0.36068 -0.35406 -0.34266 -0.33752 -0.32646 -0.31429 -0.29455 -0.28212 -0.28125 -0.27736 -0.27360 -0.26594 -0.26031 -0.25851 -0.25194 -0.23561 -0.21649 -0.12627 -0.09814 -0.08735 -0.05958 -0.05483 -0.03931 -0.03608 -0.02964 -0.01607 0.00487 0.04058 0.05570 0.07593 0.08325 0.09417 0.10964 0.11409 0.11982 0.12330 0.12730 0.13867 0.14738 0.15395 0.16546 0.17162 0.17609 0.17930 0.19658 0.19965 0.20609 0.22042 0.24740 0.25333 0.26627 0.26916 0.27349 0.28973 0.29607 0.29865 0.31066 0.31141 0.32734 0.33066 0.33504 0.33601 0.34475 0.34627 0.35056 0.35847 0.36204 0.36674 0.37035 0.37789 0.38415 0.38849 0.39633 0.39959 0.40407 0.40946 0.42221 0.42743 0.43807 0.46757 0.47009 0.48277 0.49224 0.49977 0.51223 0.51987 0.54593 0.56337 0.57218 0.57472 0.58006 0.58414 0.60005 0.61035 0.61405 0.63631 0.65323 0.65913 0.66836 0.67112 0.68618 0.70683 0.71210 0.72911 0.73865 0.74703 0.76020 0.77365 0.78016 0.79856 0.82938 0.84584 0.84841 0.88042 0.90542 0.90982 0.91275 0.93606 0.95285 0.95934 0.97380 0.99474 1.01483 1.03002 1.05109 1.06852 1.08074 1.11051 1.13200 1.15750 1.17142 1.17814 1.20825 1.23509 1.28403 1.30752 1.38131 1.41767 1.44268 1.44753 1.55961 5.06152 5.07379 5.11652 5.84855 5.86991 5.88075 5.88318 5.90216 5.91501 7.38831 8.77773 8.83025 22.22810 22.25907 22.47136 22.52390 22.52974 22.55990 22.58395 22.60953 22.62592 22.64987 22.67204 22.72874 22.76264 31.49074 41.41787 41.42683 191.63193 217.67713 217.73597 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 Cl Cl S O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.064821 -0.021624 0.961258 -0.522998 -0.507539 -0.556410 0.236022 -0.086817 0.400974 -0.337909 -0.269215 -0.254553 -0.195330 -0.825033 -0.218290 -0.250494 -0.180748 -0.186092 -0.103894 0.311133 0.294574 0.294995 0.291402 0.262938 0.246194 0.236847 0.241954 0.261195 0.271301 0.270979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl S O O N C C C C C C C C C C C C C -0.064821 -0.021624 0.961258 -0.522998 -0.507539 -0.245277 0.236022 -0.086817 0.400974 -0.043335 -0.269215 0.040443 0.096072 -0.079054 0.023664 0.010701 0.090553 0.084887 -0.103894 0.00000 4.30699766e-02 -1.51073016e+00 -1.21153510e-01 2.17481914e+02 4.18072296e+00 2.22806252e+02 -2.76000417e+01 -4.07112872e+00 1.77203705e+02 -4.1717 -3.3168 -0.0032 -0.0025 -0.0022 6.5552 15.7648 20.6572 47.1231 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 15.5209 20.5979 47.1029 58.1661 79.6334 98.8283 120.7168 129.4568 146.0544 169.6833 203.3869 208.1642 226.7355 256.4283 263.0834 271.6272 309.9632 350.1734 366.7352 375.4370 392.2186 410.4474 413.4393 477.3963 488.0922 502.2144 504.5928 513.3158 569.4826 611.0440 621.2503 694.9963 702.6800 710.0540 763.4171 786.4429 803.4108 821.0470 831.0355 832.9981 848.8303 907.0762 958.4474 961.2591 973.0100 979.1328 981.0366 1001.4545 1038.9069 1042.4677 1066.5257 1066.6194 1105.2311 1130.4552 1175.5762 1189.7632 1213.1238 1244.9732 1275.8638 1282.2622 1371.6034 1378.2014 1380.7747 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