Gaussian 09 GINC-KIMIK2079 CBGUSER 000287405 EM64L-G09RevD.01 15-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 256.19369999999986 0 1 AuxInfo=1/0/N:18,17,15,16,12,13,14,11,9,8,10,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1,15.1,16.1,17.1/rA:30SO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s7s8;s4s6s9;s8;s11;s11;s5s7;s12;s13;s15s16;s14;s8;s9;s6;s7;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29543.inp" -scrdir="/scratch/" chk=000287405.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 000287405 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 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 R31 1 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 2 3 6 8 10 14 10 21 9 14 22 9 11 19 10 20 12 13 15 23 16 24 18 17 25 17 26 27 28 29 30 1.4364 1.43 1.7454 1.7858 1.2058 1.2176 1.4044 1.0253 1.4654 1.4106 1.0141 1.5452 1.5023 1.1281 1.5544 1.1407 1.4082 1.3997 1.3952 1.0903 1.3992 1.0971 1.497 1.4001 1.0898 1.3963 1.0904 1.0886 1.1045 1.1 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 6 1 1 10 9 9 14 1 1 1 9 9 11 7 7 7 8 8 10 4 4 6 8 8 12 11 11 15 11 11 16 5 5 7 12 12 17 13 13 17 15 15 16 14 14 14 28 28 29 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 6 8 6 8 8 10 21 21 14 22 22 9 11 19 11 19 19 8 10 20 10 20 20 6 9 9 12 13 13 15 23 23 16 24 24 7 18 18 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 120.3509 108.0136 109.7423 107.7741 114.0931 93.2045 115.0567 125.8194 119.1222 120.1054 117.4615 122.0065 106.2231 110.484 109.0673 116.4008 108.0537 106.4494 112.6171 110.1902 108.3701 108.3875 109.7298 107.4171 124.0898 126.3483 109.5614 117.8552 122.5706 119.5718 120.0309 120.7584 119.2107 120.0499 120.8749 119.0693 119.8675 125.2666 114.8607 120.2814 119.767 119.9515 120.3634 119.4496 120.187 119.6969 120.074 120.2291 109.8767 112.2613 112.8604 106.6761 106.8796 107.9605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2 2 3 3 8 8 2 2 2 3 3 3 6 6 6 1 1 21 21 14 14 14 22 22 22 9 9 22 22 1 1 1 11 11 11 19 19 19 1 1 9 9 19 19 7 7 8 8 20 20 8 8 13 13 8 8 12 12 11 11 23 23 11 11 24 24 5 5 5 7 7 7 12 12 25 25 13 13 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 10 21 10 21 10 21 9 11 19 9 11 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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= 9316 NPrTT= 47384 LenC2= 8443 LenP2D= 27487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.15D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00179 0.00340 0.00540 0.00652 0.00972 0.01164 0.01520 0.01615 0.01840 0.02038 0.02072 0.02089 0.02102 0.02119 0.02125 0.02129 0.02147 0.02295 0.03487 0.04007 0.04082 0.05022 0.05841 0.06408 0.06678 0.06842 0.06958 0.07627 0.08197 0.09344 0.12083 0.13706 0.14165 0.15188 0.15586 0.15993 0.15996 0.16001 0.16035 0.16099 0.16149 0.16290 0.17033 0.18600 0.20094 0.20958 0.21996 0.22055 0.23448 0.24126 0.24959 0.25871 0.25976 0.26447 0.27624 0.30506 0.31479 0.32638 0.32746 0.33381 0.33475 0.34081 0.34657 0.34762 0.34794 0.34930 0.35344 0.35860 0.37171 0.41396 0.41838 0.43136 0.43506 0.43920 0.45224 0.45654 0.45925 0.46091 0.46566 0.48461 0.62810 0.87645 0.98102 RFO step: Lambda=-1.74160002D-08. 1 2 3 0.00083473 0.00000110 0.00000000 0.00000107 0.00000004 0.00000004 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 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.06630 3.05979 3.59729 4.01410 2.38625 2.39590 2.60075 1.93822 2.75861 2.63611 1.93397 2.92348 2.78820 2.08566 2.94347 2.09508 2.69676 2.69103 2.65824 2.07303 2.66333 2.06681 2.87357 2.67699 2.06911 2.67281 2.06885 2.07033 2.08583 2.08447 2.08411 2.08975 1.86677 2.01274 1.91878 1.97736 1.49867 2.01246 2.12987 2.13981 2.11199 2.03931 2.07647 1.71127 1.91066 1.65821 2.14340 1.96074 1.98699 1.96093 1.90631 1.86776 1.91734 1.91491 1.89497 2.17769 2.14748 1.95795 2.05839 2.14378 2.08024 2.10479 2.08691 2.09146 2.09287 2.10412 2.08512 2.12226 2.14330 2.01758 2.09122 2.09492 2.09705 2.10312 2.08540 2.09467 2.09411 2.09407 2.09499 1.90381 1.90164 1.98084 1.87200 1.89907 1.90344 2.30221 -0.79153 -1.68644 1.50301 0.29103 -2.80270 -2.44348 1.58683 -0.46358 1.33976 -0.91312 -2.96353 -0.57915 -2.83203 1.40074 -3.01866 0.11096 0.07477 -3.07880 1.86654 -2.28451 -0.23631 -1.63014 0.50199 2.55020 -0.11873 3.03222 -2.89786 0.25309 2.89079 0.76492 -1.31700 -1.30754 2.84979 0.76786 1.16594 -0.95992 -3.04185 -1.48132 1.61768 2.81451 -0.36969 0.34994 -2.83425 0.32612 -2.80374 2.48426 -0.64560 -1.70484 1.44849 3.10086 -0.03305 0.00027 -3.13364 -3.10289 0.08897 -0.00441 -3.09573 0.00035 -3.13794 3.13424 -0.00405 0.00798 -3.13147 3.09985 -0.03960 -1.07169 0.96669 3.09111 2.06042 -2.18439 -0.05997 0.00316 -3.14070 3.14145 -0.00242 -0.00736 3.13650 3.13207 -0.00725 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 0.00004 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00008 -0.00006 0.00040 0.00029 0.00045 0.00029 0.00018 0.00034 -0.00003 -0.00005 0.00000 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00005 -0.00007 0.00000 0.00046 0.00003 -0.00002 -0.00001 0.00000 0.00009 0.00002 0.00001 -0.00003 -0.00003 -0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00005 -0.00003 -0.00029 0.00002 0.00036 -0.00001 0.00009 -0.00011 0.00000 -0.00005 -0.00006 -0.00004 0.00004 -0.00001 -0.00019 0.00007 -0.00004 0.00006 -0.00006 -0.00004 0.00003 0.00003 0.00002 0.00002 0.00003 -0.00006 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00013 -0.00014 -0.00004 0.00010 -0.00085 -0.00024 -0.00092 -0.00031 -0.00053 0.00007 0.00041 0.00031 0.00034 0.00040 0.00030 0.00033 0.00035 0.00026 0.00028 0.00041 0.00052 -0.00020 -0.00009 -0.00022 -0.00026 -0.00023 -0.00070 -0.00074 -0.00071 0.00002 0.00022 0.00051 0.00071 -0.00024 -0.00017 -0.00023 -0.00019 -0.00012 -0.00017 -0.00004 0.00003 -0.00002 0.00020 0.00031 0.00011 0.00022 -0.00001 0.00010 -0.00005 -0.00016 -0.00013 -0.00024 -0.00008 -0.00019 0.00010 0.00012 -0.00001 0.00001 -0.00012 -0.00007 -0.00001 0.00005 0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00005 -0.00002 -0.00252 -0.00273 -0.00255 -0.00272 -0.00293 -0.00275 -0.00003 -0.00005 -0.00002 -0.00004 0.00002 0.00004 -0.00001 0.00001 3.06635 3.05972 3.59729 4.01455 2.38628 2.39588 2.60074 1.93822 2.75870 2.63613 1.93398 2.92345 2.78818 2.08564 2.94349 2.09507 2.69679 2.69103 2.65824 2.07303 2.66333 2.06682 2.87357 2.67701 2.06911 2.67282 2.06886 2.07033 2.08586 2.08447 2.08408 2.08970 1.86674 2.01245 1.91880 1.97772 1.49867 2.01255 2.12975 2.13981 2.11194 2.03925 2.07643 1.71131 1.91065 1.65801 2.14347 1.96070 1.98705 1.96087 1.90627 1.86779 1.91737 1.91492 1.89499 2.17772 2.14743 1.95798 2.05838 2.14380 2.08024 2.10479 2.08691 2.09147 2.09287 2.10412 2.08512 2.12225 2.14327 2.01763 2.09122 2.09491 2.09705 2.10312 2.08539 2.09467 2.09411 2.09408 2.09499 1.90379 1.90159 1.98097 1.87186 1.89903 1.90355 2.30136 -0.79177 -1.68735 1.50270 0.29050 -2.80263 -2.44307 1.58714 -0.46325 1.34016 -0.91281 -2.96320 -0.57880 -2.83177 1.40102 -3.01825 0.11148 0.07457 -3.07888 1.86631 -2.28477 -0.23654 -1.63085 0.50125 2.54949 -0.11871 3.03244 -2.89734 0.25381 2.89055 0.76475 -1.31723 -1.30772 2.84967 0.76769 1.16591 -0.95989 -3.04187 -1.48112 1.61799 2.81462 -0.36946 0.34993 -2.83415 0.32607 -2.80390 2.48413 -0.64585 -1.70492 1.44830 3.10096 -0.03293 0.00026 -3.13363 -3.10301 0.08890 -0.00441 -3.09568 0.00037 -3.13793 3.13425 -0.00405 0.00798 -3.13144 3.09980 -0.03962 -1.07421 0.96395 3.08856 2.05770 -2.18732 -0.06271 0.00313 -3.14075 3.14143 -0.00246 -0.00734 3.13654 3.13207 -0.00723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.005082 0.000835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.283581e-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 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 13 13 14 15 15 16 16 17 18 18 18 2 3 6 8 10 14 10 21 9 14 22 9 11 19 10 20 12 13 15 23 16 24 18 17 25 17 26 27 28 29 30 1.6226 1.6192 1.9036 2.1242 1.2627 1.2679 1.3763 1.0257 1.4598 1.395 1.0234 1.547 1.4755 1.1037 1.5576 1.1087 1.4271 1.424 1.4067 1.097 1.4094 1.0937 1.5206 1.4166 1.0949 1.4144 1.0948 1.0956 1.1038 1.1031 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 2 3 3 6 1 1 10 9 9 14 1 1 1 9 9 11 7 7 7 8 8 10 4 4 6 8 8 12 11 11 15 11 11 16 5 5 7 12 12 17 13 13 17 15 15 16 14 14 14 28 28 29 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 6 8 6 8 8 10 21 21 14 22 22 9 11 19 11 19 19 8 10 20 10 20 20 6 9 9 12 13 13 15 23 23 16 24 24 7 18 18 17 25 25 17 26 26 16 27 27 28 29 30 29 30 30 119.7341 106.9583 115.3218 109.9379 113.2944 85.8677 115.3057 122.0323 122.6023 121.0082 116.8439 118.9731 98.0484 109.4727 95.0082 122.8077 112.3423 113.8462 112.3529 109.2234 107.0146 109.8557 109.7161 108.5738 124.7723 123.0418 112.1822 117.9371 122.8298 119.1889 120.5954 119.5711 119.832 119.9126 120.557 119.4684 121.5967 122.802 115.599 119.818 120.0299 120.1518 120.4998 119.4844 120.0157 119.9839 119.9817 120.0343 109.0804 108.956 113.4935 107.2579 108.8085 109.0592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 2 2 3 3 8 8 2 2 2 3 3 3 6 6 6 1 1 21 21 14 14 14 22 22 22 9 9 22 22 1 1 1 11 11 11 19 19 19 1 1 9 9 19 19 7 7 8 8 20 20 8 8 13 13 8 8 12 12 11 11 23 23 11 11 24 24 5 5 5 7 7 7 12 12 25 25 13 13 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 14 14 14 14 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 10 21 10 21 10 21 9 11 19 9 11 19 9 11 19 4 9 4 9 8 10 20 8 10 20 5 18 5 18 7 10 20 7 10 20 7 10 20 12 13 12 13 12 13 4 6 4 6 4 6 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 28 29 30 28 29 30 16 27 16 27 15 27 15 131.9067 -45.3513 -96.6257 86.1163 16.675 -160.5829 -140.0011 90.9186 -26.5614 76.7625 -52.3177 -169.7978 -33.183 -162.2632 80.2567 -172.9566 6.3573 4.284 -176.402 106.9446 -130.893 -13.5394 -93.4004 28.7619 146.1155 -6.803 173.7332 -166.035 14.5012 165.6299 43.8269 -75.4587 -74.9163 163.2807 43.9951 66.8036 -54.9994 -174.285 -84.8731 92.6861 161.2594 -21.1814 20.0502 -162.3906 18.6854 -160.6423 142.3373 -36.9904 -97.68 82.9923 177.6663 -1.8937 0.0155 -179.5444 -177.7826 5.0976 -0.2526 -177.3724 0.0198 -179.7908 179.5786 -0.232 0.4571 -179.42 177.6083 -2.2687 -61.4032 55.387 177.1075 118.0534 -125.1563 -3.4358 0.1812 -179.9489 179.9915 -0.1386 -0.4218 179.7084 179.4547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.19369999999986 AuxInfo=1/0/N:18,17,15,16,12,13,14,11,9,8,10,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1,15.1,16.1,17.1/rA:30SO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s7s8;s4s6s9;s8;s11;s11;s5s7;s12;s13;s15s16;s14;s8;s9;s6;s7;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.436415 0.000000 1.429964 2.486736 0.000000 3.821030 4.682635 4.566187 0.000000 5.234405 6.377299 5.579939 4.254526 0.000000 1.745415 2.580774 2.571981 2.307581 5.071478 0.000000 3.951754 4.792025 4.827955 2.892738 2.276689 3.606697 0.000000 1.785849 2.643020 2.705366 3.654950 3.800502 2.565972 2.505388 0.000000 2.668131 3.756374 3.405922 2.468193 2.761561 2.418769 1.465447 1.545234 0.000000 2.663701 3.632541 3.469323 1.205835 3.947084 1.404447 2.477099 2.513801 1.554389 0.000000 2.706265 3.497679 3.037413 4.965336 3.854742 3.884321 3.329710 1.502296 2.590183 3.847096 0.000000 3.237071 3.528085 3.525087 6.139433 5.159484 4.749096 4.521767 2.493318 3.870885 4.979847 1.408152 0.000000 3.750483 4.772749 3.729577 5.344874 3.157466 4.663525 3.535146 2.545602 2.954943 4.360966 1.399709 2.426420 0.000000 5.095656 6.057970 5.742132 3.818094 1.217634 4.808093 1.410644 3.559381 2.492239 3.595411 3.928849 5.164585 3.630723 0.000000 4.498015 4.805294 4.487710 7.375420 5.779267 6.038631 5.578764 3.783988 5.014922 6.229824 2.428153 1.395190 2.797253 5.964767 0.000000 4.882300 5.780861 4.652612 6.734038 4.100543 5.975249 4.818625 3.820883 4.352241 5.752130 2.424527 2.795383 1.399191 4.705847 2.418072 0.000000 5.191765 5.798560 4.978098 7.635158 5.342470 6.564855 5.706823 4.307389 5.213446 6.558684 2.805941 2.424201 2.425430 5.776629 1.400079 1.396349 0.000000 6.369733 7.169610 7.148501 4.740745 2.414210 6.003629 2.450797 4.781704 3.819752 4.741781 5.154884 6.242239 4.904499 1.496970 6.985459 5.826124 6.808052 0.000000 2.403780 2.680167 3.589082 3.996452 4.281414 3.071156 2.571456 1.128107 2.177345 2.987649 2.118801 2.680380 3.281898 3.747092 4.014637 4.439373 4.735940 4.692602 0.000000 3.146014 4.446193 3.410847 2.941172 2.275994 2.986480 2.121850 2.208824 1.140661 2.186014 2.710480 4.104031 2.554363 2.539374 5.036674 3.886639 4.954126 4.021211 3.095429 0.000000 2.488455 3.012640 3.115923 2.582021 5.953650 1.025314 4.483003 3.570960 3.382414 2.103654 4.872082 5.656656 5.650939 5.677228 6.941982 6.940971 7.506230 6.813038 3.989902 3.888414 0.000000 4.228206 4.807971 5.314717 2.958227 3.192639 3.762822 1.014129 2.905303 2.132294 2.705167 3.916844 4.933807 4.358416 2.129514 6.075553 5.621872 6.372695 2.626419 2.596524 3.021757 4.539987 0.000000 3.101376 2.932831 3.630635 6.257717 5.898502 4.672724 4.870467 2.696231 4.219564 5.097117 2.177614 1.090296 3.420225 5.726124 2.149426 3.885565 3.406267 6.728200 2.570557 4.678582 5.488786 5.086254 0.000000 4.015901 5.212439 3.994639 4.785954 2.239057 4.526646 3.083409 2.790465 2.581800 3.963637 2.176932 3.428627 1.097146 2.940186 3.894116 2.157126 3.411888 4.306312 3.611828 1.867938 5.488941 4.037120 4.339946 0.000000 5.182487 5.237733 5.175977 8.287523 6.838509 6.813226 6.527672 4.647708 5.981202 7.123638 3.414990 2.154952 3.887008 6.967023 1.089756 3.406094 2.161319 7.916676 4.735919 6.077831 7.664425 6.937053 2.468331 4.983856 0.000000 5.767394 6.768870 5.428852 7.245467 4.143542 6.710168 5.336195 4.698415 4.967365 6.363940 3.408764 3.885740 2.155652 4.954689 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 0.74093 1.22754 0.97504 1.00675 1.15863 0.35910 1.79688 1.80156 1.80107 0.20949 0.20802 0.20705 0.70374 0.77057 0.76452 0.46024 0.45334 0.18166 1.13252 0.85903 0.95815 1.02166 1.19712 1.18116 1.03820 0.41026 0.41302 0.31765 1.13254 0.85899 0.96224 1.01815 1.16166 1.22510 1.02469 0.37315 0.44745 0.29988 1.13246 0.85921 0.97649 0.82759 1.07481 1.31171 1.02153 0.18573 0.42699 0.34672 1.13242 0.85926 0.96886 0.84602 1.08674 1.26788 1.06333 0.35848 0.42763 0.23149 1.15924 0.83100 0.81490 0.81006 0.94616 0.98023 1.17823 0.19450 0.26811 0.49412 1.15917 0.83117 0.82417 0.70787 1.12140 0.97628 1.01389 0.38261 0.14266 0.21262 1.17421 0.81377 0.70717 0.80689 0.90684 0.82906 0.94533 0.07854 0.03880 0.29788 1.17427 0.81407 0.71823 0.63173 0.84146 0.84931 0.92613 0.01589 0.08552 0.15473 1.17451 0.81402 0.79008 0.18223 0.87609 0.88467 0.74063 0.02788 0.11938 0.15538 1.17431 0.81397 0.75054 0.36137 0.88351 0.85539 0.87997 -0.16892 0.00860 -0.08799 1.17434 0.81404 0.75221 0.54423 0.90982 0.85781 0.86746 0.00642 0.18977 0.22763 1.17435 0.81393 0.75367 0.57757 0.94734 0.83780 0.84484 0.13308 0.11858 0.16789 1.17454 0.81415 0.80075 0.19570 0.79150 0.85328 0.85094 0.10237 0.06111 0.05732 1.17438 0.81411 0.75597 0.52160 0.92662 0.83942 0.85571 0.13173 0.08777 0.12539 1.17438 0.81407 0.75575 0.52806 0.90615 0.85422 0.86199 -0.00653 0.20294 0.18017 1.17440 0.81412 0.75776 0.52633 0.92501 0.84570 0.84639 0.11098 0.14376 0.08946 1.17414 0.81431 0.72449 0.72025 0.91662 0.91790 0.92713 0.19004 0.20933 0.21405 0.49201 0.18915 0.48675 0.21024 0.47376 0.14274 0.49720 0.19478 0.51719 0.22318 0.50967 0.22169 0.51812 0.24585 0.51745 0.24164 0.51841 0.24267 0.50284 0.23237 0.50505 0.24262 0.50679 0.24944 -0.7553 3.1722 3.3635 4.6847 -110.8660 -114.6660 -113.4186 5.8040 -6.7254 4.9481 2.1175 -1.6824 -0.4350 5.8040 -6.7254 4.9481 36.6690 49.7074 -24.3201 -45.2606 76.3795 21.9191 -16.8687 32.3404 -17.5179 -21.1944 -2960.6550 -2464.2083 -492.1962 -51.2714 5.8171 111.1875 154.0329 6.9763 95.8404 -894.9303 -579.0852 -570.2682 24.2940 -58.4419 27.7363 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 0 256.19369999999986 AuxInfo=1/0/N:18,17,15,16,12,13,14,11,9,8,10,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1,15.1,16.1,17.1/rA:30SO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s7s8;s4s6s9;s8;s11;s11;s5s7;s12;s13;s15s16;s14;s8;s9;s6;s7;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622615 0.000000 1.619172 2.803701 0.000000 4.006175 4.993654 4.866855 0.000000 5.238594 6.700582 5.338214 4.498082 0.000000 1.903604 2.838741 2.889211 2.338993 5.116630 0.000000 4.184029 5.378427 4.955859 2.773340 2.325228 3.658061 0.000000 2.124169 3.176994 3.139118 3.654858 3.716458 2.748280 2.498416 0.000000 2.797431 4.141218 3.521601 2.483062 2.819860 2.437001 1.459793 1.547040 0.000000 2.785228 3.915183 3.683474 1.262749 4.094810 1.376258 2.460585 2.540951 1.557619 0.000000 2.962872 3.886891 3.495892 5.029115 3.746459 4.088498 3.302849 1.475453 2.654016 3.928453 0.000000 3.644675 4.015373 4.314770 6.112193 5.023834 5.005713 4.434411 2.487249 3.908828 5.021554 1.427066 0.000000 3.795080 4.970080 3.760257 5.596015 3.136783 4.841174 3.643793 2.546176 3.121306 4.553539 1.424029 2.458970 0.000000 5.206677 6.531373 5.668629 3.829028 1.267855 4.822289 1.394968 3.482657 2.484963 3.624637 3.829558 5.008348 3.672411 0.000000 4.818536 5.149732 5.175728 7.420166 5.669311 6.308961 5.529199 3.788468 5.099238 6.323419 2.461445 1.406679 2.837696 5.844534 0.000000 4.932718 5.922541 4.725284 7.001469 4.091612 6.179658 4.915794 3.823909 4.522978 5.958677 2.452726 2.822927 1.409371 4.748412 2.451514 0.000000 5.362613 6.001758 5.351821 7.805794 5.281140 6.811624 5.731138 4.311228 5.348809 6.720218 2.837416 2.442795 2.451585 5.736144 1.416604 1.414390 0.000000 6.591930 7.810660 7.165535 4.645977 2.451251 6.052783 2.468051 4.768690 3.836627 4.756830 5.088612 6.088573 4.973513 1.520627 6.848741 5.877478 6.757393 0.000000 2.477810 2.994939 3.850120 3.735420 4.525101 2.906458 2.852799 1.103684 2.215759 2.775064 2.170663 2.631871 3.465462 4.030314 4.031812 4.614748 4.844356 5.098483 0.000000 3.054865 4.603076 3.231227 3.046058 2.346585 2.882434 2.075402 2.186258 1.108668 2.180696 2.857622 4.258827 2.822609 2.520517 5.266233 4.191708 5.239886 4.010963 3.119303 0.000000 2.597468 3.130454 3.448496 2.655654 6.036322 1.025661 4.538058 3.739576 3.413159 2.113573 5.074704 5.909967 5.840774 5.710901 7.217030 7.161380 7.765369 6.869046 3.765445 3.817014 0.000000 4.630544 5.633142 5.609131 2.504087 3.220615 3.818635 1.023415 3.055731 2.127820 2.563295 4.035547 5.001579 4.572212 2.091986 6.171836 5.826912 6.526525 2.606865 3.063602 2.934457 4.565112 0.000000 3.640801 3.608263 4.629197 6.091544 5.731099 4.921290 4.713613 2.682798 4.189814 5.049205 2.187484 1.097001 3.452431 5.511748 2.171968 3.919917 3.437138 6.509812 2.374035 4.758235 5.729495 5.084252 0.000000 3.946450 5.351763 3.726565 5.154403 2.325716 4.656273 3.291613 2.797553 2.797299 4.213274 2.192645 3.456096 1.093710 3.107776 3.930722 2.167748 3.437211 4.495155 3.839916 2.170833 5.640078 4.299730 4.364824 0.000000 5.560706 5.614444 5.996633 8.279227 6.713180 7.101269 6.447727 4.658646 6.049270 7.192482 3.453122 2.172373 3.932615 6.816423 1.094923 3.444452 2.182616 7.733001 4.713068 6.298556 7.957934 7.004100 2.500355 5.025608 0.000000 5.739648 6.838191 5.301826 7.605260 4.209126 6.899460 5.493820 4.710582 5.172861 6.618182 3.442542 3.917698 2.168811 5.081913 3.443739 1.094790 2.179049 6.148615 5.582040 4.652958 7.871514 6.456315 5.014694 2.486540 4.349601 0.000000 6.385751 6.957702 6.267359 8.887841 6.126529 7.884361 6.754353 5.406649 6.421825 7.806617 3.932984 3.435239 3.442341 6.651728 2.181323 2.179895 1.095571 7.589309 5.918201 6.261117 8.828622 7.553998 4.341568 4.337764 2.514061 2.510407 0.000000 7.120340 8.294688 7.664518 5.624274 2.784918 6.823621 3.174306 5.157687 4.487558 5.597565 5.188573 6.035061 4.970408 2.151270 6.602286 5.642260 6.427372 1.103774 5.482453 4.630584 7.699841 3.404414 6.522232 4.622866 7.430912 5.855438 7.153422 0.000000 7.252993 8.564954 7.681396 4.977344 2.746687 6.570184 3.215758 5.586216 4.465693 5.241235 5.939219 7.035062 5.667775 2.149134 7.768716 6.555463 7.557206 1.103056 6.002335 4.454215 7.324216 3.353133 7.506600 5.023753 8.694018 6.684735 8.357026 1.776925 0.000000 6.731043 7.800272 7.518139 4.419069 3.364371 6.024008 2.575725 4.918510 4.029117 4.705602 5.437344 6.326519 5.589699 2.205833 7.205849 6.565645 7.314287 1.102861 5.018193 4.459564 6.764047 2.270156 6.569271 5.223377 8.015584 6.966949 8.188250 1.794312 1.796532 0.000000 0.3998988 0.3743165 0.2233948 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= 206 206 206 207 207 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 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= 9316 NPrTT= 47384 LenC2= 8380 LenP2D= 27043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.01D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1232.80198625315 -1231.89893016019 0.903056092964 -1233.03074719944 -1.131817039251 -1233.17224740323 -0.141500203793 -1233.44321146032 -0.270964057088 -1233.48572002260 -0.042508562280 -1233.49197466147 -0.006254638870 -1233.49340888882 -0.001434227348 -1233.49356254072 -0.000153651906 -1233.49357665486 -0.000014114142 -1233.49358090979 -0.000004254927 -1233.49356484329 0.000016066500 -1233.49356476331 0.000000079979 -1233.49356526190 -0.000000498585 -1233.49356543612 -0.000000174221 -1233.49356546777 -0.000000031657 -1233.49356546887 -0.000000001093 -1233.49356546903 -0.000000000161 -1233.49356546906 -0.000000000031 -1233.49356546905 0.000000000008 -1233.49356547 20 1.230619679302e+03 -5.952084102918e+03 1.960576547367e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97152143e-01 1.24803250e+00 1.32329072e+00 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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.113183941 0.064129786 0.014920015 0.064658472 -0.097616585 0.165327692 0.104523435 -0.023858232 -0.177639250 -0.070936114 -0.000668083 -0.007429584 0.021950106 0.018854243 -0.062239909 -0.046038615 0.002435744 -0.005189763 0.008152340 0.000489551 -0.013059708 -0.017096805 0.062699904 0.020372539 -0.005813592 0.005519598 -0.010613618 0.066012874 -0.004213391 0.006015444 0.000577796 -0.001498009 0.001608381 0.000783550 -0.002359450 0.004636214 -0.009659696 0.001361992 -0.009499791 -0.014796602 -0.027716086 0.054600248 0.009452474 -0.001589035 0.005717582 -0.001657765 0.006846318 -0.007765385 0.008087482 0.005009979 -0.002078011 -0.010199813 0.016879589 0.002603707 0.001186758 -0.014002237 -0.012421357 -0.007627431 -0.005021902 0.019264492 0.005336333 -0.000335491 0.000628303 -0.005295661 0.000788009 0.004957240 -0.000883332 -0.003679368 0.003361729 0.003376722 0.001844771 0.001132413 0.003269882 -0.000538346 0.002007008 -0.000302642 0.002318883 -0.002219621 0.003715000 0.002704007 -0.000973432 0.001772535 -0.002833152 -0.000934935 -0.002084473 -0.003893713 0.000851142 0.002720725 -0.002059294 0.004060214 0.177639250 0.037801245 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1233.58720318842 -1233.58723171739 -0.000028528972 -1233.58747080950 -0.000239092105 -1233.58745336216 0.000017447343 -1233.58747127849 -0.000017916338 -1233.58747190193 -0.000000623434 -1233.58747203134 -0.000000129407 -1233.58747203594 -0.000000004609 -1233.58747203637 -0.000000000429 -1233.58747203647 -0.000000000099 -1233.58747203646 0.000000000013 -1233.58747203650 -0.000000000040 -1233.58747204 12 1.228652971762e+03 -5.843014452608e+03 1.907808275014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.305008 -18.789642 -18.789540 -18.774893 -18.756312 -14.060910 -14.056722 -10.042143 -10.026683 -9.994614 -9.993618 -9.950605 -9.936435 -9.934635 -9.931527 -9.929620 -9.928198 -9.919280 -7.896415 -5.916404 -5.915921 -5.911904 -0.995304 -0.982069 -0.970160 -0.900219 -0.878348 -0.859237 -0.810678 -0.762253 -0.713796 -0.700579 -0.682726 -0.656325 -0.617248 -0.582682 -0.574163 -0.560056 -0.551171 -0.496712 -0.487945 -0.474992 -0.469194 -0.453214 -0.443326 -0.431574 -0.424504 -0.415631 -0.412511 -0.407440 -0.397869 -0.392718 -0.385105 -0.375526 -0.367302 -0.360295 -0.351151 -0.337890 -0.331653 -0.319293 -0.290397 -0.280835 -0.276755 -0.262158 -0.253138 -0.250652 -0.247932 -0.242654 -0.234472 -0.227411 -0.138375 -0.095219 -0.068290 -0.062112 -0.056077 -0.044066 -0.016983 0.006241 0.043908 0.057987 0.072315 0.079084 0.083043 0.088925 0.097089 0.112064 0.118279 0.127843 0.135023 0.135865 0.139571 0.149761 0.158842 0.172954 0.178536 0.186344 0.203388 0.208283 0.211023 0.216814 0.230383 0.246561 0.254351 0.257206 0.259509 0.272311 0.277287 0.287542 0.300608 0.306117 0.319218 0.321639 0.326557 0.339688 0.342455 0.350547 0.356036 0.360605 0.374655 0.380338 0.381551 0.385893 0.394469 0.416790 0.420329 0.421699 0.441827 0.455153 0.460359 0.472412 0.478436 0.485447 0.493195 0.498366 0.530659 0.547037 0.559069 0.565790 0.580752 0.586360 0.597281 0.606620 0.618677 0.628703 0.641397 0.656960 0.671216 0.686358 0.705150 0.716654 0.735892 0.748019 0.768939 0.771507 0.793165 0.800440 0.812423 0.822267 0.831332 0.843102 0.854721 0.886514 0.889636 0.898292 0.918814 0.925800 0.934725 0.965010 0.990588 0.996430 1.015279 1.042372 1.052750 1.063864 1.107363 1.112450 1.125859 1.169838 1.182476 1.221533 1.280598 1.293834 1.348802 1.354457 1.413857 1.473308 1.483283 1.509888 1.646842 1.678858 5.069212 5.087812 5.103374 7.272110 22.288327 22.376117 22.432543 22.503467 22.530190 22.570157 22.592689 22.598959 22.654177 22.671392 22.753259 31.432382 31.460083 41.409733 41.411981 41.516472 41.535296 191.490303 121.098022 29.118709 29.118559 29.117469 29.117462 22.045187 22.045374 15.957213 15.958879 15.955515 15.956768 15.954564 15.954588 15.955967 15.955579 15.953841 15.955330 15.955075 18.406477 17.468613 17.473470 17.478425 2.487293 2.581509 2.485895 2.880370 2.131511 2.168213 1.518711 1.598140 1.599192 1.617607 1.623356 2.359353 1.980019 1.522597 1.541011 1.537913 1.528782 1.568409 1.411277 1.605331 1.509577 1.609929 1.468210 1.823891 1.600284 1.531812 2.110741 1.409932 1.328906 1.411607 2.073380 1.437912 1.621008 1.863966 1.121580 1.440798 1.463384 1.454651 2.042530 1.845584 2.055381 2.209772 1.757696 1.483521 2.201104 2.169544 2.170384 2.361830 2.628679 3.021769 2.198287 1.485672 2.013020 2.240295 2.395270 2.703365 1.430904 1.492890 1.472900 1.277095 1.467268 1.463114 1.249873 1.306286 1.383952 1.542414 1.238721 1.623860 1.533333 1.357507 1.149096 1.742231 1.943820 1.635641 1.268738 1.360185 1.493827 1.672395 1.365229 1.231811 1.525370 1.380424 1.485274 1.484530 1.397861 1.647626 1.627705 1.611051 1.884060 1.846470 1.656172 1.913146 1.766588 1.855030 1.883879 2.132847 2.260946 2.038502 1.949319 2.029333 2.006821 2.198681 2.063537 2.516352 2.076338 2.757606 2.596670 2.242428 2.241139 2.585946 2.662787 2.505638 2.374092 2.118888 2.208947 2.425822 2.152034 2.230366 2.903692 2.162452 2.334205 2.492032 2.028158 2.334333 2.548693 2.645339 2.674294 2.497238 2.549967 2.676772 2.611594 2.512171 2.551860 2.776630 2.845963 2.560408 2.813377 2.758670 2.737751 2.954757 2.903495 2.891985 2.851769 2.984534 2.745956 2.953463 2.955143 3.073960 2.921321 2.915260 2.722579 2.881224 2.869607 2.659237 2.963708 2.615973 2.808294 2.793347 3.170993 3.446018 2.920201 3.440812 4.718151 3.374246 3.640089 3.855388 5.132606 5.120356 13.864574 13.864063 13.850893 29.654769 57.408881 57.406284 57.406760 57.412184 57.405514 57.404212 57.386481 57.392588 57.390007 57.394000 57.380655 80.074028 80.073857 105.855669 105.854290 105.844579 105.846036 495.251493 1.228652971762D+03 PT12718.500S 2018-04-15T11:54:26.000+02:00 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 N N C C C C C C C C C C C H H H H H H H H H H H H 1.173884 -0.528793 -0.503865 -0.163227 -0.242104 -0.676540 -0.371836 -0.598491 -0.211328 0.235154 0.529262 -0.343734 -0.369043 0.298357 -0.232698 -0.271223 -0.233903 -0.808254 0.318844 0.303002 0.383505 0.308021 0.259622 0.268632 0.236035 0.240917 0.238918 0.264788 0.252326 0.243770 0.00000 -14.06091 -14.05672 -10.04214 -10.02668 -9.99461 -9.99362 -9.95061 -9.93644 -9.93463 -9.93153 -9.92962 -9.92820 -9.91928 -7.89642 -5.91640 -5.91592 -5.91190 -0.99530 -0.98207 -0.97016 -0.90022 -0.87835 -0.85924 -0.81068 -0.76225 -0.71380 -0.70058 -0.68273 -0.65632 -0.61725 -0.58268 -0.57416 -0.56006 -0.55117 -0.49671 -0.48794 -0.47499 -0.46919 -0.45321 -0.44333 -0.43157 -0.42450 -0.41563 -0.41251 -0.40744 -0.39787 -0.39272 -0.38511 -0.37553 -0.36730 -0.36030 -0.35115 -0.33789 -0.33165 -0.31929 -0.29040 -0.28083 -0.27675 -0.26216 -0.25314 -0.25065 -0.24793 -0.24265 -0.23447 -0.22741 -0.13838 -0.09522 -0.06829 -0.06211 -0.05608 -0.04407 -0.01698 0.00624 0.04391 0.05799 0.07231 0.07908 0.08304 0.08893 0.09709 0.11206 0.11828 0.12784 0.13502 0.13586 0.13957 0.14976 0.15884 0.17295 0.17854 0.18634 0.20339 0.20828 0.21102 0.21681 0.23038 0.24656 0.25435 0.25721 0.25951 0.27231 0.27729 0.28754 0.30061 0.30612 0.31922 0.32164 0.32656 0.33969 0.34246 0.35055 0.35604 0.36060 0.37466 0.38034 0.38155 0.38589 0.39447 0.41679 0.42033 0.42170 0.44183 0.45515 0.46036 0.47241 0.47844 0.48545 0.49319 0.49837 0.53066 0.54704 0.55907 0.56579 0.58075 0.58636 0.59728 0.60662 0.61868 0.62870 0.64140 0.65696 0.67122 0.68636 0.70515 0.71665 0.73589 0.74802 0.76894 0.77151 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 0.74115 1.22720 0.97959 1.00437 1.16243 0.58139 1.79301 1.79940 1.79600 0.21098 0.20939 0.20821 0.63374 0.72301 0.69815 0.46207 0.50897 0.24901 1.13290 0.85885 0.98474 1.01554 1.11147 1.05915 1.07845 0.43224 0.41747 0.42095 1.13290 0.85884 0.98582 1.01517 1.18587 1.22264 0.83908 0.46869 0.49468 0.29157 1.13255 0.85914 0.97814 0.85630 1.03313 1.30018 1.03356 0.21382 0.45152 0.37079 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0.90929 0.81769 0.86257 0.12127 0.17250 0.04736 1.17418 0.81433 0.72658 0.71668 0.91525 0.90848 0.91884 0.20367 0.19381 0.19729 0.50881 0.16830 0.49921 0.17698 0.47670 0.16225 0.48792 0.18608 0.51437 0.24174 0.50833 0.20996 0.51471 0.24763 0.51430 0.24387 0.51465 0.24632 0.50279 0.23934 0.50259 0.23634 0.50998 0.27053 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 N N C C C C C C C C C C C H H H H H H H H H H H H 1.011929 -0.511770 -0.495242 -0.229127 -0.279691 -0.606008 -0.373984 -0.483012 -0.227237 0.232195 0.541540 -0.378412 -0.348169 0.291803 -0.225660 -0.243868 -0.222474 -0.769104 0.322899 0.323804 0.361051 0.325995 0.243883 0.281709 0.237660 0.241832 0.239023 0.257874 0.261070 0.219491 0.00000 1.13227456e-01 1.63470005e+00 1.46393589e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2878 4.1550 3.7210 5.5850 -109.6388 -117.6824 -113.8510 8.5966 -1.8253 1.9597 4.0853 -3.9583 -0.1270 8.5966 -1.8253 1.9597 43.7388 75.9277 -1.1836 -51.4607 92.3108 6.5901 -8.8046 33.5163 -4.5343 -25.6758 -3005.6239 -2762.2072 -562.8374 -50.5971 140.4672 137.0214 79.1391 83.8514 1.0798 -928.8942 -584.0013 -616.6821 37.1171 -29.7874 18.9640 0 -1233.587472 6.776E-9 1.346E-5 3.0372955,-2.9429064,-0.0943891,6.3913321,-1.3570441,1.4569835 C01 [X(C11H12N2O4S1)] 0.1132275 1.6347 1.4639359 @ 0.000010587 -0.000018513 -0.000065507 0.000006501 0.000003661 0.000018653 -0.000002539 -0.000014591 0.000042973 0.000003174 0.000003239 -0.000009794 0.000003617 0.000006770 -0.000014596 -0.000002708 0.000002821 -0.000011120 -0.000001117 0.000020300 0.000000566 -0.000001488 0.000023954 0.000031039 0.000010679 -0.000003057 -0.000020762 -0.000015847 -0.000006051 0.000008529 0.000004374 -0.000001594 -0.000009964 0.000000214 0.000000215 0.000014544 -0.000003978 -0.000003001 0.000006319 -0.000000806 -0.000009289 0.000016842 -0.000001058 -0.000003078 0.000012003 0.000010844 0.000000650 0.000005681 0.000001951 0.000001629 0.000006095 -0.000004181 -0.000039920 0.000009425 -0.000012938 -0.000003027 -0.000004181 0.000000966 -0.000000695 0.000000572 -0.000000731 -0.000000715 -0.000003597 -0.000008694 0.000000792 -0.000013153 -0.000005332 -0.000001166 0.000007294 0.000002726 0.000000390 -0.000000770 -0.000001650 -0.000001370 0.000012748 0.000005637 -0.000001853 0.000004206 0.000003724 -0.000000056 0.000012702 -0.000004386 0.000006383 -0.000019889 0.000005442 0.000018997 -0.000024248 -0.000002982 0.000018176 -0.000012609 256.19369999999986 AuxInfo=1/0/N:18,17,15,16,12,13,14,11,9,8,10,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1,15.1,16.1,17.1/rA:30SO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s7s8;s4s6s9;s8;s11;s11;s5s7;s12;s13;s15s16;s14;s8;s9;s6;s7;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000287405 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.19369999999986 0 1 AuxInfo=1/0/N:18,17,15,16,12,13,14,11,9,8,10,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1,15.1,16.1,17.1/rA:30SO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s7s8;s4s6s9;s8;s11;s11;s5s7;s12;s13;s15s16;s14;s8;s9;s6;s7;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8898.inp" -scrdir="/scratch/" chk=000287405-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 000287405 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 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 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| 0.000368 0.000085 0.098743 0.031595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.213621e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.9656937721 212 492 212 70 70 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 0 256.19369999999986 AuxInfo=1/0/N:18,17,15,16,12,13,14,11,9,8,10,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1,15.1,16.1,17.1/rA:30SO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s7s8;s4s6s9;s8;s11;s11;s5s7;s12;s13;s15s16;s14;s8;s9;s6;s7;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622615 0.000000 1.619172 2.803702 0.000000 4.006175 4.993655 4.866855 0.000000 5.238594 6.700582 5.338214 4.498081 0.000000 1.903604 2.838741 2.889211 2.338994 5.116630 0.000000 4.184029 5.378427 4.955859 2.773340 2.325227 3.658061 0.000000 2.124168 3.176995 3.139118 3.654858 3.716458 2.748280 2.498415 0.000000 2.797431 4.141219 3.521601 2.483062 2.819860 2.437001 1.459793 1.547040 0.000000 2.785227 3.915183 3.683473 1.262750 4.094809 1.376258 2.460585 2.540951 1.557618 0.000000 2.962872 3.886891 3.495892 5.029115 3.746460 4.088498 3.302849 1.475453 2.654017 3.928453 0.000000 3.644675 4.015373 4.314771 6.112193 5.023834 5.005713 4.434411 2.487249 3.908828 5.021554 1.427066 0.000000 3.795080 4.970081 3.760257 5.596015 3.136783 4.841174 3.643793 2.546176 3.121306 4.553538 1.424030 2.458970 0.000000 5.206677 6.531373 5.668629 3.829027 1.267856 4.822289 1.394968 3.482656 2.484963 3.624636 3.829558 5.008348 3.672411 0.000000 4.818536 5.149732 5.175728 7.420166 5.669311 6.308960 5.529198 3.788468 5.099238 6.323419 2.461444 1.406679 2.837697 5.844535 0.000000 4.932718 5.922542 4.725284 7.001469 4.091612 6.179658 4.915794 3.823909 4.522979 5.958677 2.452726 2.822927 1.409371 4.748412 2.451514 0.000000 5.362613 6.001759 5.351821 7.805794 5.281140 6.811624 5.731139 4.311229 5.348810 6.720218 2.837417 2.442795 2.451586 5.736145 1.416605 1.414389 0.000000 6.591930 7.810660 7.165535 4.645977 2.451251 6.052783 2.468051 4.768690 3.836626 4.756830 5.088613 6.088573 4.973512 1.520626 6.848741 5.877478 6.757393 0.000000 2.477809 2.994939 3.850120 3.735420 4.525101 2.906458 2.852799 1.103685 2.215759 2.775064 2.170664 2.631871 3.465462 4.030314 4.031812 4.614748 4.844357 5.098483 0.000000 3.054864 4.603076 3.231227 3.046057 2.346585 2.882434 2.075402 2.186257 1.108667 2.180695 2.857623 4.258827 2.822609 2.520518 5.266233 4.191708 5.239887 4.010963 3.119303 0.000000 2.597468 3.130454 3.448496 2.655654 6.036322 1.025662 4.538058 3.739576 3.413159 2.113574 5.074704 5.909967 5.840774 5.710901 7.217030 7.161380 7.765369 6.869046 3.765445 3.817013 0.000000 4.630544 5.633143 5.609131 2.504087 3.220614 3.818635 1.023415 3.055731 2.127820 2.563295 4.035547 5.001579 4.572212 2.091985 6.171836 5.826912 6.526525 2.606865 3.063602 2.934457 4.565112 0.000000 3.640802 3.608263 4.629198 6.091543 5.731099 4.921290 4.713612 2.682798 4.189814 5.049205 2.187484 1.097001 3.452431 5.511747 2.171968 3.919917 3.437138 6.509811 2.374035 4.758235 5.729495 5.084252 0.000000 3.946450 5.351764 3.726566 5.154404 2.325716 4.656273 3.291613 2.797553 2.797299 4.213273 2.192645 3.456096 1.093710 3.107777 3.930722 2.167749 3.437211 4.495155 3.839917 2.170833 5.640078 4.299730 4.364825 0.000000 5.560707 5.614444 5.996634 8.279228 6.713181 7.101269 6.447727 4.658647 6.049270 7.192482 3.453123 2.172373 3.932615 6.816424 1.094924 3.444452 2.182617 7.733002 4.713069 6.298557 7.957935 7.004100 2.500355 5.025609 0.000000 5.739647 6.838191 5.301826 7.605260 4.209127 6.899460 5.493820 4.710581 5.172861 6.618182 3.442542 3.917697 2.168811 5.081914 3.443739 1.094789 2.179048 6.148615 5.582040 4.652958 7.871514 6.456314 5.014694 2.486540 4.349601 0.000000 6.385752 6.957702 6.267360 8.887841 6.126529 7.884361 6.754353 5.406649 6.421826 7.806617 3.932984 3.435239 3.442342 6.651729 2.181324 2.179895 1.095570 7.589309 5.918202 6.261118 8.828622 7.553998 4.341568 4.337764 2.514060 2.510407 0.000000 7.120339 8.294688 7.664518 5.624274 2.784918 6.823621 3.174306 5.157686 4.487558 5.597565 5.188573 6.035061 4.970407 2.151270 6.602286 5.642261 6.427373 1.103773 5.482453 4.630584 7.699841 3.404413 6.522232 4.622865 7.430913 5.855438 7.153423 0.000000 7.252992 8.564954 7.681396 4.977344 2.746686 6.570185 3.215759 5.586216 4.465692 5.241235 5.939220 7.035062 5.667775 2.149134 7.768716 6.555463 7.557206 1.103056 6.002335 4.454215 7.324216 3.353133 7.506600 5.023753 8.694018 6.684735 8.357026 1.776924 0.000000 6.731042 7.800272 7.518139 4.419068 3.364370 6.024008 2.575725 4.918510 4.029117 4.705602 5.437344 6.326520 5.589699 2.205832 7.205849 6.565646 7.314287 1.102862 5.018193 4.459564 6.764046 2.270156 6.569271 5.223377 8.015585 6.966949 8.188250 1.794312 1.796533 0.000000 C11H12N2O4S 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 0 256.19369999999986 AuxInfo=1/0/N:18,17,15,16,12,13,14,11,9,8,10,7,6,5,4,2,3,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,14.1,15.1,16.1,17.1/rA:30SO1O1O1O1NNCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s1;;;s1;;s1;s7s8;s4s6s9;s8;s11;s11;s5s7;s12;s13;s15s16;s14;s8;s9;s6;s7;s12;s13;s15;s16;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3998988 0.3743165 0.2233948 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= 9316 NPrTT= 47384 LenC2= 8380 LenP2D= 27043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.01D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1232.82851516057 -1232.91865328906 -0.090138128489 -1232.79901053758 0.119642751483 -1229.84649177027 2.952518767308 -1229.84622246756 0.000269302714 -1228.60217164518 1.244050822375 -1219.24068084021 9.361490804970 -1220.91255625047 -1.671875410253 -1231.34055584741 -10.427999596948 -1228.93121096252 2.409344884892 -1233.33857201326 -4.407361050742 -1233.04582967684 0.292742336421 -1233.34674668942 -0.300917012575 -1233.57596784156 -0.229221152136 -1233.57705367963 -0.001085838071 -1233.58647078295 -0.009417103327 -1233.58728271585 -0.000811932897 -1233.58736921455 -0.000086498697 -1233.58738679301 -0.000017578463 -1233.58738881514 -0.000002022132 -1233.58738917003 -0.000000354888 -1233.58738919045 -0.000000020415 -1233.58738919474 -0.000000004298 -1233.58738919521 -0.000000000471 -1233.58738919520 0.000000000009 -1233.58738919531 -0.000000000106 -1233.58738920 26 1.228653300955e+03 -5.843014675304e+03 1.907808291381e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735053. 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= 22578 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= 1.07D-14 1.08D-09 XBig12= 6.16D+02 1.45D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.07D-14 1.08D-09 XBig12= 2.54D+02 3.77D+00. 90 vectors produced by pass 2 Test12= 1.07D-14 1.08D-09 XBig12= 1.37D+00 1.93D-01. 90 vectors produced by pass 3 Test12= 1.07D-14 1.08D-09 XBig12= 1.03D-03 5.10D-03. 77 vectors produced by pass 4 Test12= 1.07D-14 1.08D-09 XBig12= 2.31D-07 5.18D-05. 14 vectors produced by pass 5 Test12= 1.07D-14 1.08D-09 XBig12= 2.09D-11 4.00D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.08D-09 XBig12= 2.76D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.583 -17.431 200.495 0.649 -12.861 131.736 420.020 -28.247 425.550 13.253 -59.402 344.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2235.700S 2018-04-15T12:03:52.000+02:00 -88.30501 -18.78964 -18.78954 -18.77489 -18.75632 -14.06089 -14.05671 -10.04214 -10.02668 -9.99461 -9.99361 -9.95060 -9.93643 -9.93463 -9.93153 -9.92962 -9.92819 -9.91928 -7.89642 -5.91641 -5.91592 -5.91191 -0.99530 -0.98207 -0.97016 -0.90022 -0.87835 -0.85923 -0.81067 -0.76225 -0.71380 -0.70058 -0.68273 -0.65633 -0.61725 -0.58267 -0.57416 -0.56005 -0.55117 -0.49670 -0.48793 -0.47499 -0.46919 -0.45321 -0.44333 -0.43158 -0.42450 -0.41563 -0.41251 -0.40744 -0.39788 -0.39272 -0.38510 -0.37553 -0.36730 -0.36030 -0.35115 -0.33789 -0.33165 -0.31929 -0.29040 -0.28084 -0.27675 -0.26216 -0.25315 -0.25066 -0.24793 -0.24265 -0.23447 -0.22741 -0.13838 -0.09522 -0.06829 -0.06212 -0.05607 -0.04406 -0.01698 0.00625 0.04392 0.05799 0.07232 0.07910 0.08305 0.08893 0.09709 0.11206 0.11827 0.12785 0.13502 0.13587 0.13957 0.14978 0.15882 0.17293 0.17852 0.18631 0.20342 0.20827 0.21099 0.21682 0.23041 0.24657 0.25433 0.25721 0.25952 0.27231 0.27729 0.28756 0.30058 0.30612 0.31924 0.32165 0.32655 0.33970 0.34244 0.35055 0.35605 0.36065 0.37467 0.38032 0.38159 0.38590 0.39446 0.41679 0.42034 0.42172 0.44188 0.45514 0.46037 0.47242 0.47847 0.48542 0.49320 0.49838 0.53068 0.54708 0.55907 0.56580 0.58074 0.58635 0.59728 0.60662 0.61869 0.62870 0.64138 0.65700 0.67122 0.68637 0.70515 0.71667 0.73588 0.74803 0.76896 0.77151 0.79320 0.80047 0.81245 0.82226 0.83134 0.84311 0.85472 0.88653 0.88964 0.89830 0.91882 0.92581 0.93474 0.96502 0.99058 0.99645 1.01530 1.04235 1.05273 1.06385 1.10736 1.11244 1.12584 1.16983 1.18248 1.22153 1.28061 1.29382 1.34877 1.35448 1.41384 1.47331 1.48330 1.50989 1.64684 1.67884 5.06921 5.08782 5.10336 7.27210 22.28833 22.37612 22.43255 22.50347 22.53020 22.57017 22.59269 22.59897 22.65418 22.67140 22.75326 31.43240 31.46010 41.40973 41.41198 41.51647 41.53529 191.49030 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 N N C C C C C C C C C C C H H H H H H H H H H H H 1.011894 -0.511741 -0.495238 -0.229145 -0.279681 -0.605939 -0.374181 -0.483309 -0.226851 0.232189 0.541901 -0.378424 -0.348659 0.291835 -0.225626 -0.243870 -0.222436 -0.769145 0.322944 0.323727 0.361022 0.326009 0.243912 0.281887 0.237650 0.241809 0.239000 0.257883 0.261080 0.219499 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 S O O O O N N C C C C C C C C C C C 1.011894 -0.511741 -0.495238 -0.229145 -0.279681 -0.244916 -0.048172 -0.160365 0.096876 0.232189 0.541901 -0.134512 -0.066772 0.291835 0.012025 -0.002061 0.016564 -0.030682 0.00000 1.61954849e-01 -1.58548249e+00 -1.51250979e+00 2.12582537e+02 -1.74307882e+01 2.00494957e+02 6.48905868e-01 -1.28610903e+01 1.31736221e+02 -14.1409 -7.5564 -0.0014 0.0005 0.0006 2.6157 16.9311 30.1823 33.8863 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 16.3434 30.1756 33.5518 53.3469 70.9374 79.2559 90.6985 102.0515 137.8805 154.9518 179.7125 219.7245 236.8823 261.4334 281.5052 294.4677 353.0555 391.9349 400.8651 405.9972 435.7891 449.4470 534.7757 541.1794 569.9613 572.9902 585.0559 605.6165 613.4368 622.1283 667.7814 692.3811 697.8305 778.5293 830.9243 838.3900 850.6289 880.3467 935.2966 947.6562 962.9033 982.7543 991.0129 993.1727 1007.8398 1024.3681 1042.7593 1044.4196 1086.2331 1103.2294 1144.8737 1178.9023 1199.8405 1202.5878 1224.4843 1243.9172 1261.1798 1279.8976 1306.9096 1338.2658 1378.2362 1391.2556 1395.7511 1447.7931 1449.7077 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