Gaussian 09 GINC-KIMIK2064 CBGUSER 000218515 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 314.5984609999999 0 1 AuxInfo=1/0/N:18,19,12,17,11,14,13,15,16,1,10,9,5,7,8,4,6,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s6s15;s1s14;s16;s2;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28936.inp" -scrdir="/scratch/" chk=000218515.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 000218515 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 3 3 3 4 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 17 6 7 8 19 4 5 9 10 13 16 11 14 15 28 12 20 21 13 22 23 24 25 17 26 27 16 29 30 18 31 32 33 34 35 36 37 38 39 1.7963 1.6799 1.4361 1.4506 1.731 1.6544 1.481 1.7432 1.7614 1.4463 1.4506 1.4878 1.4902 1.4764 1.0367 1.5351 1.1153 1.1236 1.5235 1.1089 1.1125 1.1203 1.1089 1.5338 1.1159 1.1159 1.5506 1.1245 1.1137 1.5152 1.1163 1.1061 1.1127 1.0999 1.1054 1.1007 1.1056 1.1031 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 6 6 7 7 8 4 4 4 5 5 9 3 2 3 3 11 3 3 15 9 9 9 12 12 20 11 11 11 13 13 22 4 4 4 12 12 24 9 9 9 17 17 26 10 10 10 16 16 29 6 6 6 15 15 18 1 1 1 14 14 32 16 16 16 34 34 35 2 2 2 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 19 8 19 19 5 9 10 9 10 10 13 16 11 14 14 15 28 28 12 20 21 20 21 21 13 22 23 22 23 23 12 24 25 24 25 25 17 26 27 26 27 27 16 29 30 29 30 30 15 18 31 18 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 108.4838 106.1321 97.9136 118.8654 111.6289 111.4971 112.9591 106.4112 106.7327 113.6634 109.35 107.3476 119.3459 120.3875 116.6623 114.5795 115.6124 120.168 114.9809 111.5081 108.7548 108.5205 113.1187 109.4429 110.7533 106.1604 111.7356 109.5852 109.8044 109.5534 110.1755 105.813 113.2414 108.0572 101.3932 112.3426 112.1143 109.0645 107.9983 113.8317 109.6843 110.3431 109.4127 105.5093 108.9979 112.818 112.282 109.042 108.7199 104.8309 106.6245 111.2148 101.0011 114.416 111.1898 111.4734 107.4795 108.2513 107.9398 112.1094 113.1543 107.7315 110.2647 113.0695 112.0919 106.1791 107.4086 107.4935 112.9505 113.4074 113.5239 105.0352 105.2252 105.9105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 7 8 19 6 6 6 7 7 7 8 8 8 5 9 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 2 2 2 3 3 3 14 14 14 3 3 3 11 11 11 3 3 3 28 28 28 9 9 9 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 9 9 9 26 26 26 27 27 27 10 10 10 29 29 29 30 30 30 6 6 6 15 15 15 31 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 6 6 6 19 19 19 19 19 19 19 19 19 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 16 16 16 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 16 16 16 37 38 39 37 38 39 37 38 39 13 13 13 11 14 11 14 11 14 15 28 15 28 15 28 12 24 25 15 18 31 12 20 21 12 20 21 17 26 27 17 26 27 16 29 30 16 29 30 13 22 23 13 22 23 13 22 23 4 24 25 4 24 25 4 24 25 1 32 33 1 32 33 1 32 33 6 18 31 6 18 31 6 18 31 34 35 36 34 35 36 34 35 36 78.1463 -50.6508 -165.8235 -2.8216 -122.1809 116.8727 110.7219 -8.6375 -129.5839 -113.6913 126.9493 6.0029 156.8139 31.4212 -82.9798 -35.3485 -174.953 -160.3106 60.0849 78.6331 -60.9714 23.3072 -114.3095 145.8061 8.1894 -90.4581 131.9252 -46.359 78.752 -166.6558 80.4345 -44.9212 -163.3126 52.5407 171.519 -70.9534 -168.2695 -49.2912 68.2364 -78.0033 44.892 162.8278 141.9572 -95.1475 22.7882 131.4792 10.2004 -107.9969 -89.5739 149.1473 30.95 -64.9355 173.4453 57.6257 176.666 55.0468 -60.7728 59.9607 -61.6584 -177.4781 62.3073 -60.46 176.2967 -176.0551 61.1775 -62.0657 -60.0416 177.1911 53.9478 -173.7174 -54.8792 67.2117 61.2839 -179.8779 -57.787 -54.3762 64.462 -173.4471 179.7625 -56.851 70.5335 -56.6839 66.7026 -165.913 57.0738 -179.5397 -52.1552 -159.8792 81.4294 -40.2717 79.2401 -39.4513 -161.1524 -47.999 -166.6905 71.6085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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 39 39 39 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= 13861 NPrTT= 66886 LenC2= 12091 LenP2D= 36847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.31D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 66 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00134 0.00191 0.00305 0.00359 0.00392 0.00403 0.00696 0.00733 0.00760 0.00867 0.01433 0.01661 0.02157 0.03353 0.03668 0.03896 0.04487 0.04643 0.04911 0.05127 0.05253 0.05434 0.05526 0.05602 0.05669 0.05687 0.05796 0.06017 0.06643 0.06960 0.07005 0.07787 0.08012 0.08199 0.08389 0.08643 0.08854 0.09250 0.09782 0.10042 0.10436 0.11286 0.11809 0.12495 0.12604 0.12717 0.12858 0.13277 0.13703 0.15024 0.15130 0.15808 0.15908 0.15984 0.16020 0.16053 0.16150 0.16267 0.16759 0.18160 0.18753 0.19543 0.19786 0.20730 0.21127 0.21745 0.22259 0.23348 0.24191 0.24702 0.25128 0.27329 0.28045 0.28362 0.28870 0.29335 0.29679 0.30197 0.30958 0.31226 0.31437 0.31533 0.32031 0.32055 0.32121 0.32245 0.32317 0.32362 0.32414 0.32581 0.32654 0.32782 0.32966 0.33081 0.33154 0.33350 0.33448 0.33636 0.33774 0.34147 0.35942 0.36327 0.37395 0.39768 0.41345 0.42520 0.43619 0.54211 0.69369 0.98472 RFO step: Lambda=-4.80060282D-08. 1 2 0.00097803 0.00000046 0.00000029 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.58093 3.54580 3.05669 3.07260 3.58483 3.30118 3.01682 3.29498 3.25996 2.81298 2.83127 2.81357 2.79048 2.77857 1.93228 2.92643 2.08751 2.09370 2.92239 2.09131 2.09007 2.08539 2.08815 2.90943 2.08813 2.08916 2.93300 2.08461 2.09299 2.89636 2.09747 2.08021 2.07852 2.08445 2.08748 2.08341 2.07391 2.07621 2.07298 1.93531 1.93950 1.61671 2.07870 1.91468 1.92374 2.08637 1.71812 1.76189 2.03689 1.94458 1.88316 2.11875 2.04088 2.08219 2.06875 2.09454 2.13236 2.01254 2.06961 1.94479 1.87086 1.92270 1.91887 1.93146 1.87281 1.94013 1.92331 1.89252 1.90074 1.92786 1.87836 1.97168 1.79444 1.89539 1.94284 1.94921 1.90318 1.94636 1.91008 1.90287 1.90318 1.92916 1.87058 1.97230 1.89239 1.94136 1.88990 1.89699 1.86734 1.88403 1.97454 1.74464 2.00564 1.92422 1.91306 1.90441 1.83962 1.85801 1.96573 1.94661 1.94271 1.90383 1.94213 1.93388 1.88162 1.90186 1.89939 1.84753 1.84602 1.85177 1.96813 1.96489 1.97251 1.45496 -0.89893 -2.86896 -0.99893 -3.09125 1.09249 0.97850 -1.11382 3.06992 -2.98279 1.20808 -0.89137 1.34595 -0.87625 -2.79943 0.16205 3.01228 -2.09365 0.75657 1.98522 -1.44774 0.84846 -1.89739 3.08202 0.33617 -0.94373 2.59360 0.57126 2.66717 -1.60116 1.39363 -0.84579 -2.87840 0.76742 2.86758 -1.38330 -2.07843 0.02173 2.05403 -1.45079 0.65647 2.69736 1.39732 -2.77860 -0.73771 2.24237 0.14719 -1.90146 -1.30730 2.88071 0.83206 -1.17951 2.99469 0.94293 3.03201 0.92302 -1.12874 0.96621 -1.14278 3.08865 0.49068 -1.51793 2.63343 2.61290 0.60429 -1.52754 -1.61100 2.66358 0.53175 -3.08438 -1.04794 1.15108 1.08751 3.12395 -0.96021 -0.96455 1.07189 -3.01226 3.09195 -0.96969 1.20251 -1.09463 1.12692 -2.98407 0.92804 -3.13360 -0.96140 -2.94514 1.26431 -0.85148 1.16329 -0.91045 -3.02624 -1.01476 -3.08850 1.07890 0.00001 0.00002 0.00001 0.00009 -0.00007 0.00000 -0.00008 -0.00004 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00002 -0.00003 0.00003 0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 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 0.00005 -0.00008 0.00003 0.00001 -0.00002 0.00002 -0.00009 -0.00001 0.00010 0.00004 0.00003 -0.00008 -0.00014 -0.00002 -0.00004 -0.00001 -0.00003 0.00007 -0.00004 -0.00008 0.00002 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0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00007 0.00005 -0.00005 -0.00005 -0.00002 0.00023 0.00026 0.00024 0.00042 0.00044 0.00040 0.00052 0.00054 0.00050 0.00050 0.00052 0.00048 0.00040 0.00041 0.00037 -0.00028 0.00030 -0.00028 0.00029 -0.00029 0.00029 -0.00036 0.00016 -0.00040 0.00011 -0.00044 0.00008 -0.00017 -0.00012 -0.00014 0.00024 0.00026 0.00025 -0.00002 -0.00003 -0.00001 -0.00062 -0.00062 -0.00060 -0.00027 -0.00043 -0.00034 0.00034 0.00018 0.00027 0.00004 0.00001 0.00000 -0.00049 -0.00052 -0.00052 0.00038 0.00036 0.00040 0.00032 0.00031 0.00035 0.00034 0.00032 0.00036 -0.00022 -0.00030 -0.00028 -0.00020 -0.00028 -0.00026 -0.00025 -0.00033 -0.00031 -0.00022 -0.00022 -0.00024 -0.00010 -0.00010 -0.00012 -0.00012 -0.00011 -0.00013 -0.00036 -0.00037 -0.00035 -0.00030 -0.00032 -0.00030 -0.00034 -0.00035 -0.00033 -0.00009 -0.00005 -0.00007 -0.00007 -0.00004 -0.00006 -0.00010 -0.00006 -0.00008 0.00006 0.00003 0.00001 0.00011 -0.00026 0.00006 -0.00015 -0.00019 0.00005 0.00001 0.00004 0.00000 -0.00003 0.00002 0.00003 0.00002 0.00000 -0.00001 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00004 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00014 -0.00016 0.00003 -0.00002 -0.00003 0.00005 -0.00011 0.00007 0.00006 -0.00001 0.00004 -0.00004 -0.00007 -0.00001 0.00011 0.00001 -0.00005 -0.00002 -0.00008 -0.00013 0.00008 0.00003 -0.00008 -0.00002 -0.00006 0.00006 0.00009 -0.00003 -0.00002 -0.00002 -0.00004 0.00001 0.00007 0.00004 -0.00006 -0.00004 -0.00002 0.00003 -0.00007 0.00000 0.00008 -0.00010 0.00006 0.00003 -0.00011 0.00007 0.00002 -0.00002 0.00001 0.00004 0.00005 -0.00001 -0.00002 -0.00005 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00005 -0.00002 -0.00001 0.00000 -0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00004 0.00007 0.00005 -0.00006 -0.00006 -0.00003 0.00028 0.00031 0.00028 0.00035 0.00037 0.00033 0.00051 0.00053 0.00049 0.00050 0.00051 0.00048 0.00000 0.00003 0.00004 0.00019 0.00047 0.00028 0.00056 0.00027 0.00055 -0.00002 0.00066 -0.00008 0.00060 -0.00010 0.00058 -0.00004 -0.00003 -0.00001 0.00006 0.00010 0.00008 -0.00034 -0.00031 -0.00027 -0.00064 -0.00060 -0.00056 0.00001 -0.00015 -0.00007 0.00032 0.00016 0.00024 0.00087 0.00093 0.00082 0.00018 0.00023 0.00013 0.00035 0.00033 0.00035 0.00028 0.00026 0.00028 0.00026 0.00024 0.00026 -0.00015 -0.00021 -0.00019 -0.00013 -0.00019 -0.00018 -0.00016 -0.00022 -0.00020 -0.00033 -0.00033 -0.00032 -0.00022 -0.00022 -0.00021 -0.00023 -0.00023 -0.00022 -0.00084 -0.00085 -0.00085 -0.00084 -0.00086 -0.00085 -0.00080 -0.00081 -0.00081 -0.00037 -0.00035 -0.00036 -0.00039 -0.00037 -0.00038 -0.00038 -0.00036 -0.00037 3.58100 3.54583 3.05670 3.07271 3.58457 3.30123 3.01668 3.29479 3.26001 2.81299 2.83131 2.81357 2.79045 2.77859 1.93231 2.92645 2.08751 2.09369 2.92246 2.09131 2.09007 2.08539 2.08814 2.90943 2.08811 2.08916 2.93296 2.08462 2.09298 2.89632 2.09747 2.08020 2.07853 2.08444 2.08750 2.08341 2.07391 2.07621 2.07298 1.93545 1.93935 1.61674 2.07868 1.91465 1.92379 2.08627 1.71819 1.76195 2.03687 1.94462 1.88312 2.11868 2.04087 2.08230 2.06876 2.09449 2.13233 2.01246 2.06948 1.94487 1.87089 1.92262 1.91885 1.93141 1.87287 1.94022 1.92329 1.89249 1.90072 1.92782 1.87837 1.97175 1.79448 1.89534 1.94279 1.94918 1.90321 1.94629 1.91008 1.90295 1.90309 1.92921 1.87061 1.97218 1.89246 1.94138 1.88987 1.89700 1.86739 1.88409 1.97453 1.74462 2.00559 1.92422 1.91310 1.90440 1.83960 1.85802 1.96578 1.94659 1.94270 1.90383 1.94212 1.93392 1.88161 1.90185 1.89938 1.84757 1.84609 1.85182 1.96807 1.96483 1.97248 1.45524 -0.89862 -2.86868 -0.99857 -3.09088 1.09283 0.97902 -1.11329 3.07041 -2.98228 1.20859 -0.89089 1.34594 -0.87622 -2.79939 0.16224 3.01274 -2.09338 0.75713 1.98549 -1.44719 0.84844 -1.89673 3.08194 0.33677 -0.94383 2.59419 0.57123 2.66713 -1.60117 1.39370 -0.84569 -2.87833 0.76708 2.86728 -1.38357 -2.07907 0.02113 2.05347 -1.45078 0.65632 2.69729 1.39764 -2.77845 -0.73748 2.24324 0.14812 -1.90064 -1.30712 2.88094 0.83219 -1.17916 2.99502 0.94328 3.03229 0.92328 -1.12846 0.96647 -1.14254 3.08891 0.49054 -1.51813 2.63323 2.61277 0.60410 -1.52772 -1.61115 2.66336 0.53155 -3.08471 -1.04827 1.15077 1.08729 3.12373 -0.96042 -0.96477 1.07166 -3.01248 3.09111 -0.97054 1.20166 -1.09548 1.12606 -2.98492 0.92724 -3.13441 -0.96221 -2.94551 1.26396 -0.85184 1.16289 -0.91082 -3.02662 -1.01515 -3.08886 1.07853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000012 0.004267 0.000978 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.733869e-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 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 2 3 3 3 3 4 6 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 17 6 7 8 19 4 5 9 10 13 16 11 14 15 28 12 20 21 13 22 23 24 25 17 26 27 16 29 30 18 31 32 33 34 35 36 37 38 39 1.8949 1.8764 1.6175 1.6259 1.897 1.7469 1.5964 1.7436 1.7251 1.4886 1.4982 1.4889 1.4767 1.4704 1.0225 1.5486 1.1047 1.1079 1.5465 1.1067 1.106 1.1035 1.105 1.5396 1.105 1.1055 1.5521 1.1031 1.1076 1.5327 1.1099 1.1008 1.0999 1.103 1.1046 1.1025 1.0975 1.0987 1.097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 6 6 6 7 7 8 4 4 4 5 5 9 3 2 3 3 11 3 3 15 9 9 9 12 12 20 11 11 11 13 13 22 4 4 4 12 12 24 9 9 9 17 17 26 10 10 10 16 16 29 6 6 6 15 15 18 1 1 1 14 14 32 16 16 16 34 34 35 2 2 2 37 37 38 2 2 2 2 2 2 3 3 3 3 3 3 4 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 19 8 19 19 5 9 10 9 10 10 13 16 11 14 14 15 28 28 12 20 21 20 21 21 13 22 23 22 23 23 12 24 25 24 25 25 17 26 27 26 27 27 16 29 30 29 30 30 15 18 31 18 31 31 14 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 110.8851 111.1254 92.6308 119.1005 109.7032 110.2223 119.5404 98.441 100.949 116.705 111.4162 107.8971 121.3954 116.9336 119.3008 118.5305 120.0081 122.175 115.31 118.5797 111.4282 107.1925 110.1626 109.9432 110.6648 107.3043 111.1613 110.1978 108.4332 108.9043 110.4583 107.6219 112.9691 102.814 108.5981 111.3164 111.6813 109.0443 111.5182 109.4394 109.0263 109.0445 110.5326 107.1765 113.0044 108.4259 111.2315 108.2831 108.6895 106.9909 107.9472 113.1329 99.9602 114.9147 110.2494 109.6104 109.1145 105.4025 106.4559 112.6281 111.5327 111.309 109.0817 111.2761 110.803 107.809 108.9688 108.827 105.8558 105.769 106.0987 112.7656 112.5798 113.0164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 8 19 6 6 6 7 7 7 8 8 8 5 9 10 4 4 5 5 10 10 4 4 5 5 9 9 3 3 3 2 2 2 3 3 3 14 14 14 3 3 3 11 11 11 3 3 3 28 28 28 9 9 9 20 20 20 21 21 21 11 11 11 22 22 22 23 23 23 9 9 9 26 26 26 27 27 27 10 10 10 29 29 29 30 30 30 6 6 6 15 15 15 31 31 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 6 6 6 19 19 19 19 19 19 19 19 19 4 4 4 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 16 16 16 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 16 16 16 37 38 39 37 38 39 37 38 39 13 13 13 11 14 11 14 11 14 15 28 15 28 15 28 12 24 25 15 18 31 12 20 21 12 20 21 17 26 27 17 26 27 16 29 30 16 29 30 13 22 23 13 22 23 13 22 23 4 24 25 4 24 25 4 24 25 1 32 33 1 32 33 1 32 33 6 18 31 6 18 31 6 18 31 34 35 36 34 35 36 34 35 83.3631 -51.5049 -164.3794 -57.2342 -177.1154 62.5952 56.0641 -63.817 175.8936 -170.9011 69.2178 -51.0716 77.117 -50.2053 -160.3958 9.285 172.5908 -119.9576 43.3482 113.7448 -82.9493 48.6132 -108.7124 176.587 19.2614 -54.0718 148.6026 32.731 152.8175 -91.7399 79.8493 -48.4601 -164.9204 43.9701 164.3005 -79.2572 -119.0854 1.245 117.6873 -83.1243 37.6131 154.5475 80.0603 -159.2023 -42.2679 128.4785 8.4335 -108.9454 -74.9025 165.0525 47.6736 -67.5808 171.583 54.026 173.7212 52.885 -64.672 55.3596 -65.4765 176.9664 28.1142 -86.9707 150.8842 149.7084 34.6235 -87.5216 -92.3032 152.6119 30.4668 -176.7222 -60.0427 65.9523 62.3097 178.9892 -55.0158 -55.2645 61.415 -172.59 177.1555 -55.5591 68.8986 -62.7178 64.5676 -170.9747 53.1727 -179.5419 -55.0842 -168.7441 72.4397 -48.7862 66.6515 -52.1647 -173.3905 -58.1417 -176.9579 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:18,19,12,17,11,14,13,15,16,1,10,9,5,7,8,4,6,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s6s15;s1s14;s16;s2;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.797529 0.000000 4.929283 5.592193 0.000000 6.431669 5.337998 1.654388 0.000000 4.711077 6.982130 1.480986 2.615680 0.000000 8.188593 1.679888 5.076424 5.162488 6.292460 0.000000 8.733039 1.436096 6.278913 6.237064 7.690966 2.532603 0.000000 8.411695 1.450622 4.739738 4.184638 6.170236 2.506097 2.485569 0.000000 4.023872 5.679108 1.743167 2.721247 2.702641 5.463182 5.995313 4.859272 0.000000 5.420877 4.643754 1.761429 2.741826 2.650405 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2.600451 1.532688 5.191650 0.000000 10.055164 1.897012 7.109644 6.829529 8.620979 2.728759 2.878214 2.893911 6.825306 6.094758 6.721807 7.779896 7.564816 7.515660 4.638558 4.151054 9.017516 4.874924 0.000000 4.508166 5.545349 3.692882 3.866359 4.698398 6.190631 5.963732 4.272780 2.099842 4.757862 1.104664 2.187564 3.507699 2.563784 4.887431 5.551570 3.103417 5.045015 7.154091 0.000000 5.833956 4.318198 3.197636 2.845346 4.618482 4.918406 5.148063 2.880216 2.140435 3.879743 1.107938 2.199244 2.773841 3.280400 3.629496 4.491643 4.271488 4.445094 5.724391 1.782105 0.000000 6.353346 6.834370 4.194951 3.410619 5.055226 7.391253 7.670687 5.295803 3.459973 5.543494 2.192331 1.106676 2.173763 4.498154 5.724515 6.856985 4.655297 6.827579 8.056642 2.485945 2.578724 0.000000 5.091683 7.288976 3.239760 3.063698 3.643875 7.493519 8.040101 5.946154 2.697778 4.875373 2.169010 1.106019 2.193284 3.523283 5.497973 6.626356 3.297232 6.456384 8.721211 2.534397 3.096612 1.785807 0.000000 7.638670 6.269158 3.636399 2.040165 4.685430 6.447557 7.509589 4.835108 3.817052 4.587226 3.044490 2.202292 1.103539 5.251809 4.610928 6.021758 5.779666 6.522204 7.136027 3.962909 2.881456 2.387468 3.077501 0.000000 7.101427 7.529945 3.314102 2.118028 3.746549 7.441304 8.669751 6.200225 3.842417 4.679922 3.471305 2.207991 1.105003 5.109606 5.233451 6.690183 5.215837 7.056055 8.584280 4.336762 3.844483 2.721891 2.403233 1.798504 0.000000 2.985384 5.667594 2.840951 4.391439 3.226660 5.348437 5.842835 5.252530 2.118396 3.190090 3.458750 4.531215 5.098803 1.104990 3.934909 4.072641 2.168324 3.139019 7.472823 3.598551 4.008467 5.458981 4.420812 5.886781 5.710202 0.000000 2.942264 5.344802 3.668582 4.739869 4.407297 5.632670 5.343362 4.684367 2.113558 4.261478 2.724958 4.041389 5.034934 1.105538 4.578554 4.704605 2.187827 3.664212 7.208141 2.361220 3.255284 4.697538 4.058308 5.679476 5.798893 1.778972 0.000000 6.494877 5.540817 2.351536 3.321672 2.829375 4.268816 6.470063 5.349261 3.674983 1.022519 4.834087 5.363585 4.768733 4.280630 2.155445 2.960359 5.221044 3.582746 6.707979 5.701600 4.883581 6.393099 5.587037 5.305106 5.200170 3.733311 5.055582 0.000000 6.691316 3.065330 2.774680 2.758559 4.312499 2.707170 4.278460 2.406898 2.864057 2.098615 3.214470 4.141541 3.816325 3.906651 1.103129 2.167966 5.262155 2.872252 4.340022 4.049380 2.624087 4.852095 4.878205 3.888061 4.761783 3.924181 4.139898 3.007523 0.000000 7.918529 3.818535 3.458501 3.362542 4.691618 2.636311 5.158946 3.682956 4.255493 2.137318 4.806225 5.448908 4.696516 5.243887 1.107565 2.176540 6.512981 3.530683 4.537443 5.733372 4.292983 6.215917 6.115001 4.705337 5.421156 4.994997 5.652649 2.489198 1.776979 0.000000 7.560638 3.738618 4.512761 5.235760 5.460469 2.012943 4.417313 4.421893 4.960304 2.864559 5.896953 6.942232 6.589198 5.298433 2.198494 1.109933 6.673695 2.173245 4.716478 6.546844 5.521541 7.792098 7.433003 6.809301 7.346006 4.637343 5.541684 2.916456 3.089475 2.486720 0.000000 2.431182 7.553245 3.956250 4.850252 4.006066 7.749875 7.790256 6.558968 2.792741 5.320187 3.074582 3.413943 4.627009 2.210494 6.085635 6.688032 1.100800 5.919398 9.313153 2.678231 4.132192 4.013261 2.745206 5.525981 4.968816 3.105670 2.573775 5.970989 5.640014 7.022262 7.440015 0.000000 2.445705 7.759786 3.231590 4.562462 2.689996 7.511124 8.101388 6.972084 2.821950 4.496047 3.789927 4.067215 4.775251 2.196192 5.602861 6.220436 1.099906 5.555378 9.498798 3.858964 4.783543 4.969377 3.364755 5.810661 4.957286 2.494025 3.106988 4.883734 5.481776 6.496530 6.746286 1.817015 0.000000 5.191326 4.292993 3.746983 5.054882 4.501305 3.458610 4.426440 4.572467 3.581798 2.791576 4.770909 6.015968 6.174884 3.290535 2.897047 2.161300 4.616090 1.103043 5.935054 5.122496 4.763575 6.912580 6.256388 6.684982 6.934042 2.455640 3.461992 3.151769 3.329569 3.869557 2.482575 5.482999 4.847038 0.000000 5.402329 2.943333 3.943225 4.816985 5.133036 2.909158 3.029404 3.045418 3.183861 3.302219 3.884810 5.331673 5.680938 3.137744 2.820976 2.190454 4.662268 1.104647 4.789302 4.102114 3.608718 6.027616 5.793648 5.997227 6.625038 2.859655 2.860391 4.059084 2.657359 3.835258 3.101621 5.243794 5.199795 1.783893 0.000000 6.409382 3.334425 5.201122 6.191451 6.187873 2.720978 3.034715 4.178385 4.795982 4.095123 5.650921 7.051833 7.249634 4.567783 3.545747 2.182864 6.001283 1.102493 4.869245 5.881379 5.350591 7.791739 7.474397 7.547538 8.145016 3.943239 4.346643 4.515683 3.828931 4.346725 2.532313 6.742569 6.425835 1.795212 1.794931 0.000000 10.473689 2.437356 7.662177 7.546057 9.102103 2.774519 3.026253 3.772892 7.453833 6.466962 7.518513 8.637947 8.406411 8.024470 5.033665 4.266587 9.554774 4.980414 1.097464 7.943597 6.579662 8.991074 9.530244 8.045642 9.407109 7.844860 7.722836 6.965097 4.944947 4.910147 4.614835 9.947315 10.011450 6.030041 5.092541 4.771586 0.000000 10.465209 2.436918 7.777369 7.406562 9.330427 3.714315 3.086872 3.147296 7.310854 6.926363 7.015688 8.064605 7.965653 7.986584 5.495051 5.070756 9.456435 5.618853 1.098682 7.333702 5.975017 8.202326 9.043354 7.460104 9.012415 8.057431 7.565194 7.616611 5.033102 5.456933 5.725047 9.650578 10.024589 6.701187 5.364507 5.581561 1.828851 0.000000 10.282818 2.440508 6.815917 6.335326 8.321435 2.835030 3.764977 3.008861 6.747923 5.804726 6.618031 7.504228 7.088098 7.616746 4.340747 4.165301 9.081470 5.159157 1.096972 7.193091 5.603060 7.788267 8.477217 6.580368 8.051780 7.595373 7.447564 6.373074 4.069827 4.010587 4.681920 9.359773 9.465597 6.141718 5.120361 5.339245 1.825455 1.831099 0.000000 0.3603437 0.1590660 0.1390139 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= 236 236 237 237 237 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 66886 LenC2= 11934 LenP2D= 35821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.31D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 238 238 238 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2037.54537377571 -2037.03579735407 0.509576421639 -2037.82180430877 -0.786006954698 -2034.87744510221 2.944359206560 -2038.16198737778 -3.284542275568 -2038.29232643021 -0.130339052434 -2038.35305491434 -0.060728484132 -2038.35949345498 -0.006438540637 -2038.36114781919 -0.001654364212 -2038.36126270822 -0.000114889034 -2038.36127742277 -0.000014714542 -2038.36128174574 -0.000004322974 -2038.36131320451 -0.000031458770 -2038.36131407584 -0.000000871327 -2038.36131367170 0.000000404137 -2038.36131427004 -0.000000598339 -2038.36131428889 -0.000000018849 -2038.36131428928 -0.000000000395 -2038.36131428929 -0.000000000005 -2038.36131428938 -0.000000000096 -2038.36131429 20 2.033393029348e+03 -9.166896398105e+03 2.918160729051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.14715059e+00 -7.01830227e-01 -3.87172771e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013615868 0.034510787 -0.005136985 0.053926547 0.000895203 0.094834260 0.062097152 0.030038965 -0.035048665 0.000684087 -0.017879742 0.005153054 -0.093700462 0.011741622 0.071020078 0.024491545 0.024458585 0.053436597 0.032337939 0.117995373 -0.155261484 -0.119750334 -0.137170688 -0.019422580 0.013551902 0.007890861 -0.014624287 0.007876059 -0.005668946 0.012675119 -0.003234383 -0.001853268 -0.011325635 -0.001251007 -0.005148874 -0.010476116 0.020837233 -0.026654674 -0.008226232 -0.003750819 -0.002747610 -0.001023106 0.002700445 0.001300517 -0.000977412 -0.011015022 0.000091712 0.007617536 0.000700271 -0.025766301 0.010851658 -0.009463303 0.013357952 -0.009025426 0.075706653 -0.027833265 0.034091491 0.000161895 -0.000870002 0.005984327 -0.010227392 -0.007433548 -0.001162070 0.002391810 0.000998486 0.003094145 0.002472667 0.003384096 0.002340337 -0.008969854 -0.009551989 -0.010867477 0.004122407 0.002903864 -0.006554376 -0.001880099 -0.004312958 0.001000732 -0.001345886 -0.006519838 0.004592447 -0.006407822 -0.002890520 -0.009531326 -0.002678716 0.018820687 0.011337061 -0.002295410 0.002348345 -0.001502651 -0.004569711 -0.003959602 -0.004679420 0.004981162 0.002032646 -0.000371984 0.004600764 0.000861416 -0.007545708 -0.002021309 0.000105307 0.001992619 0.006974309 0.002431952 0.003657558 0.002008393 0.001014802 0.001571905 -0.008526320 0.003666519 -0.003130948 -0.008010878 0.004359915 -0.005806634 -0.009908641 0.001052214 -0.003550399 0.155261484 0.032473837 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2038.48713108708 -2038.48732124840 -0.000190161321 -2038.48730664328 0.000014605115 -2038.48732218303 -0.000015539745 -2038.48749820290 -0.000176019875 -2038.48749411452 0.000004088385 -2038.48749913389 -0.000005019372 -2038.48749895141 0.000000182481 -2038.48749949875 -0.000000547340 -2038.48749951759 -0.000000018842 -2038.48749951802 -0.000000000429 -2038.48749951813 -0.000000000112 -2038.48749951821 -0.000000000083 -2038.48749951818 0.000000000036 -2038.48749952 14 2.031122109192e+03 -8.991526653403e+03 2.832636431501e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215224 IEndB= 215224 NGot= 402653184 MDV= 402519371 LenX= 402519371 LenY= 402454414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.680069 -88.325733 -76.495931 -18.815907 -18.794143 -18.793344 -18.783114 -18.730935 -14.021672 -14.017666 -9.977260 -9.972315 -9.962294 -9.948581 -9.948159 -9.947822 -9.941785 -9.917791 -9.897359 -9.158694 -7.916267 -6.984278 -6.971000 -6.970692 -6.465549 -5.935936 -5.935015 -5.933297 -4.682532 -4.681294 -4.681006 -1.008100 -0.948778 -0.930431 -0.906872 -0.881379 -0.844869 -0.829979 -0.761835 -0.745490 -0.722884 -0.702035 -0.671015 -0.636475 -0.618052 -0.615570 -0.591320 -0.560582 -0.547390 -0.511815 -0.474714 -0.469509 -0.464344 -0.459798 -0.453364 -0.447338 -0.439275 -0.431831 -0.426824 -0.416065 -0.409235 -0.406138 -0.402529 -0.395744 -0.393412 -0.367607 -0.360169 -0.355035 -0.344744 -0.343629 -0.339548 -0.333786 -0.331183 -0.328994 -0.321529 -0.289724 -0.280961 -0.276546 -0.266464 -0.265450 -0.255099 -0.254019 -0.249109 -0.246715 -0.239133 -0.231361 -0.218556 -0.199765 -0.136257 -0.070945 -0.032834 -0.027289 -0.016997 0.001336 0.015420 0.041356 0.056283 0.060402 0.069930 0.076231 0.080573 0.083814 0.093223 0.099443 0.102746 0.109295 0.114548 0.123232 0.124274 0.129474 0.132210 0.136926 0.142164 0.153909 0.159344 0.165483 0.168337 0.172100 0.180727 0.189142 0.191462 0.202627 0.205121 0.214162 0.216355 0.217750 0.221044 0.228365 0.234584 0.236485 0.244460 0.260721 0.268296 0.280155 0.284381 0.289119 0.298629 0.317727 0.319156 0.332446 0.343587 0.348611 0.354909 0.372658 0.379649 0.385025 0.395762 0.398062 0.408245 0.423702 0.441166 0.446605 0.454536 0.471199 0.480262 0.497384 0.511698 0.535734 0.548095 0.557423 0.581459 0.594387 0.608202 0.618764 0.633607 0.639605 0.660568 0.681182 0.710988 0.713292 0.721890 0.732182 0.735111 0.753685 0.767330 0.767924 0.779297 0.790713 0.797909 0.813134 0.819393 0.840899 0.847108 0.866175 0.880956 0.893024 0.913882 0.917460 0.928530 0.931493 0.940743 0.957121 0.975963 0.980429 1.005211 1.020584 1.033227 1.039189 1.051977 1.062647 1.074043 1.076794 1.087470 1.098985 1.116266 1.126725 1.146876 1.169805 1.193474 1.205173 1.220741 1.235349 1.250173 1.281115 1.320593 1.357885 1.369617 1.412897 1.455952 1.523266 1.602941 1.641978 1.709351 4.695973 4.726530 4.758761 5.021364 5.044793 5.133020 5.912627 5.915443 5.931271 6.299082 7.207562 8.670779 22.457598 22.465144 22.481861 22.488742 22.565313 22.593873 22.613043 22.622960 22.643023 31.458967 31.507490 41.379048 41.391769 41.466996 41.506468 41.527347 166.665652 191.423517 217.543931 137.017163 121.098489 106.133454 29.118525 29.118973 29.118668 29.117579 29.118861 22.048119 22.047281 15.960321 15.953770 15.960102 15.957642 15.958534 15.959334 15.958074 15.956963 15.955893 21.398388 18.407681 20.480022 20.497293 20.497720 15.608732 17.470714 17.475507 17.477305 14.673474 14.675606 14.674652 2.577624 2.417290 2.644018 2.872945 2.542753 2.030803 2.039361 2.363390 1.884694 1.658551 1.689368 1.979709 1.548983 1.907603 2.263667 1.817539 1.601317 1.820804 1.541481 1.335097 1.670072 1.712989 1.459782 1.636713 1.466893 1.359832 1.189924 1.305901 1.336338 1.540054 1.765097 1.481345 1.352296 1.500716 1.301117 1.336256 1.759867 1.625945 1.804539 1.502133 1.438570 1.435106 1.657798 1.347037 2.057331 2.157870 2.215934 2.276518 2.205295 2.328639 2.218808 2.239304 2.274018 2.098262 2.167100 1.944527 1.959290 3.375085 2.981050 2.758988 2.729944 2.753434 2.931886 2.423794 2.150364 1.771788 1.756995 1.393165 1.487347 1.352696 1.457252 1.460339 1.584215 1.398647 1.398235 1.437178 1.269028 1.376416 1.320092 1.304760 1.275110 1.439120 1.553881 1.482116 1.162188 1.344396 1.258498 1.304876 1.315693 1.475591 1.399954 1.634445 1.244459 1.461761 1.399032 1.597803 1.447034 1.627578 1.776842 1.233664 1.323233 1.356300 1.538335 1.579157 1.466353 1.637721 1.853115 1.742731 1.623689 1.888105 1.759527 2.097042 2.095336 2.485338 2.632092 2.375911 2.620837 2.034376 2.068346 2.508575 2.435365 2.114378 2.523961 1.982721 2.657423 2.315024 2.463727 2.352267 2.279093 2.461478 2.570541 2.484913 2.555498 2.729103 2.467073 2.641270 2.470994 2.858375 2.774780 2.884636 2.834242 2.774970 2.700443 2.728232 2.641772 2.620818 2.766954 2.708749 2.804218 2.762067 2.892848 2.935230 2.924701 3.029876 2.824304 2.793351 2.847173 2.955295 2.928216 2.973601 2.963818 2.980492 3.005577 3.006666 2.670964 2.806518 2.776732 3.069042 2.857367 2.885524 2.929333 2.797705 2.890730 2.785567 2.808586 2.727107 2.783637 2.807330 3.040701 2.996009 2.856936 3.115469 2.860719 3.665643 3.125743 4.257305 3.452483 3.825340 4.050644 5.024174 5.007225 5.022299 11.492705 11.488184 11.531224 13.842793 13.872050 13.797908 16.525601 16.531163 16.569010 25.461477 29.675612 34.760024 57.412871 57.411576 57.408466 57.395337 57.396013 57.391069 57.382645 57.378555 57.379476 80.070876 80.074494 105.857560 105.856394 105.847254 105.846435 105.846916 431.503743 495.200201 561.713322 2.031122109192D+03 PT34412.300S 2017-11-29T05:00:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.039431 1.267029 1.383298 -0.469904 -0.622549 -0.475804 -0.527464 -0.595711 -0.455374 -0.684918 -0.364182 -0.379451 -0.351410 -0.288094 -0.385666 -0.000273 -0.622183 -0.700551 -0.830719 0.237387 0.204886 0.218110 0.234662 0.259927 0.231790 0.244245 0.235556 0.329454 0.234497 0.246061 0.244150 0.267899 0.321604 0.242237 0.216446 0.265743 0.317304 0.296597 0.294803 0.00000 -18.79334 -18.78311 -18.73093 -14.02167 -14.01767 -9.97726 -9.97232 -9.96229 -9.94858 -9.94816 -9.94782 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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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22405 0.97390 1.01246 1.07998 0.92982 1.80082 1.78550 1.80114 0.22799 0.22910 0.22797 0.89268 0.69904 0.89725 0.96112 0.63754 0.94923 0.74110 1.22730 0.97817 1.00530 1.17330 0.51848 1.79762 1.79652 1.79511 0.20927 0.20850 0.21013 0.70454 0.69986 0.66198 0.45377 0.31555 0.45937 0.74220 1.22738 0.95348 1.02753 1.02229 0.22427 1.83175 1.82791 1.83044 0.16447 0.16616 0.16561 0.59086 0.53392 0.56603 0.19579 0.31584 0.24233 1.13244 0.85936 0.93912 0.94572 1.20503 1.01641 1.17723 0.47944 0.31598 0.43199 1.13271 0.85905 0.96441 1.00125 1.00669 1.16017 1.14956 0.39066 0.48491 0.46049 1.13270 0.85905 0.96756 0.94038 1.06914 1.30919 0.92608 0.35015 0.50421 0.34984 1.13289 0.85887 0.98339 1.02030 1.23086 0.94022 1.08219 0.49831 0.33937 0.41444 1.13287 0.85892 0.97830 1.02230 1.07320 1.02466 1.16114 0.42178 0.39977 0.46387 1.15922 0.83119 0.79820 0.78017 1.20953 0.94248 0.91072 0.49305 0.19567 0.19093 1.15918 0.83126 0.80183 0.81824 0.92194 1.18418 0.99589 0.19228 0.54555 0.27336 1.17435 0.81425 0.73217 0.63594 0.94300 0.83853 0.83706 0.19084 0.07949 0.10823 1.17428 0.81423 0.72600 0.62359 0.90422 0.88156 0.88354 0.17365 0.09705 0.15715 1.17446 0.81421 0.74836 0.60040 0.93664 0.83278 0.79671 0.17348 0.09920 0.08224 1.17436 0.81424 0.73724 0.60373 0.86637 0.80080 0.95701 0.02468 0.11473 0.21072 1.17432 0.81423 0.73347 0.62839 0.77661 0.89756 0.96146 0.01355 0.10302 0.22981 1.17455 0.81401 0.75408 0.53225 0.70760 0.89826 0.90546 0.03879 0.05507 0.13510 1.17450 0.81404 0.73713 0.77934 0.88993 0.72464 0.96004 0.11650 0.11178 0.26714 1.17420 0.81437 0.72428 0.70567 0.92733 0.89634 0.90439 0.18296 0.16489 0.17496 1.17431 0.81423 0.74043 0.78961 0.77825 0.93806 0.97256 0.11908 0.19272 0.20291 0.51438 0.25830 0.51121 0.22210 0.51015 0.26472 0.51202 0.25311 0.51461 0.25984 0.51506 0.25712 0.51260 0.23828 0.51111 0.24383 0.48762 0.17868 0.50859 0.21683 0.51332 0.24560 0.51240 0.25469 0.51261 0.23510 0.50512 0.18549 0.50676 0.26546 0.50845 0.25835 0.50690 0.24572 0.49935 0.20752 0.50034 0.21801 0.50011 0.21197 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.073400 1.044155 1.371739 -0.502714 -0.609902 -0.408296 -0.500834 -0.536786 -0.511150 -0.723712 -0.353863 -0.435260 -0.258472 -0.303878 -0.332417 -0.015177 -0.575044 -0.669393 -0.722156 0.227321 0.266686 0.225129 0.234868 0.225555 0.227817 0.249117 0.245052 0.333704 0.274575 0.241082 0.232910 0.252292 0.309384 0.227780 0.233197 0.247380 0.293131 0.281659 0.287919 0.00000 2.16802743e+00 -1.51903550e+00 -9.15775136e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5106 -3.8610 -0.2328 6.7326 -134.3067 -140.3487 -140.0042 3.2465 13.6199 14.5029 3.9132 -2.1289 -1.7843 3.2465 13.6199 14.5029 295.4274 -94.2039 91.5386 23.2459 -111.8825 -1.0510 34.9695 -24.0655 34.4190 -12.8145 -6185.5058 -2205.6660 -1454.3397 22.9348 -150.1169 140.0471 265.3687 -54.1130 236.6939 -1634.1570 -1513.5083 -665.7245 218.9175 -30.5369 8.0879 0 -2038.4874995 3.966E-9 2.267E-5 2.9093557,-1.5827589,-1.3265968,2.4137181,10.1260629,10.7825324 C01 [X(C9H20Cl1N2O5P1S1)] 2.1680274 -1.5190355 -0.0915775 @ -0.000005643 0.000009288 -0.000001351 0.000136477 0.000036876 0.000033780 -0.000057430 0.000020205 -0.000001427 0.000002233 0.000002327 0.000008827 0.000063086 -0.000014797 -0.000044101 0.000003993 -0.000001675 0.000015642 0.000004584 0.000003868 -0.000014199 -0.000066777 -0.000061866 -0.000025838 -0.000017104 -0.000014555 0.000055965 0.000016515 0.000021769 -0.000010523 -0.000014675 0.000020541 -0.000020967 0.000008915 -0.000016354 -0.000030548 -0.000004713 -0.000004250 0.000026484 0.000021405 -0.000010404 -0.000005676 -0.000000530 -0.000011451 0.000008708 -0.000021897 -0.000001115 0.000002691 0.000001874 -0.000018736 0.000003333 0.000004869 -0.000006329 -0.000000319 -0.000081437 0.000040301 -0.000028267 -0.000003069 0.000003106 0.000001007 -0.000004527 0.000001374 0.000007130 -0.000000908 -0.000003242 0.000004403 0.000003885 -0.000002169 0.000005210 -0.000000445 0.000001390 -0.000005853 0.000002055 0.000002655 0.000003770 -0.000009783 -0.000001717 0.000001639 -0.000002603 0.000000918 0.000001895 0.000003389 -0.000009979 0.000012571 -0.000004188 0.000006084 -0.000002165 -0.000001750 0.000004131 -0.000003765 0.000009116 0.000002724 -0.000003261 -0.000002387 0.000004464 0.000005708 0.000003233 -0.000005205 0.000005542 -0.000001318 -0.000000145 -0.000003747 -0.000000405 -0.000002127 -0.000000182 -0.000002865 0.000003441 0.000001590 0.000004674 0.000000122 -0.000002109 0.000006722 -0.000000319 -0.000000292 0.000007430 0.000000853 -0.000001306 314.5984609999999 AuxInfo=1/0/N:18,19,12,17,11,14,13,15,16,1,10,9,5,7,8,4,6,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s6s15;s1s14;s16;s2;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000218515 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C9H20ClN2O5PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 314.5984609999999 0 1 AuxInfo=1/0/N:18,19,12,17,11,14,13,15,16,1,10,9,5,7,8,4,6,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s6s15;s1s14;s16;s2;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31680.inp" -scrdir="/scratch/" chk=000218515-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 000218515 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 35 32 31 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 30.9737634 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 1 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000463 0.000083 0.094354 0.027483 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.791939e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2089.2806831769 254 572 254 88 88 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:18,19,12,17,11,14,13,15,16,1,10,9,5,7,8,4,6,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s6s15;s1s14;s16;s2;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.176403 0.000000 5.167954 5.689146 0.000000 6.551551 5.718354 1.746907 0.000000 4.949339 7.181622 1.596434 2.889683 0.000000 8.184064 1.876354 5.144515 5.394558 6.470016 0.000000 8.029738 1.617530 6.584074 6.901821 7.973503 2.881159 0.000000 7.609052 1.625947 4.880159 4.615932 6.456144 2.891976 2.796121 0.000000 4.159765 5.173073 1.743629 2.643135 2.844418 5.155280 5.788019 4.211788 0.000000 6.040137 4.801827 1.725094 2.678135 2.745132 3.796891 5.752361 4.443124 2.804445 0.000000 4.951098 5.199681 2.792486 2.772937 3.967782 5.621939 5.887542 3.883208 1.488877 3.887383 0.000000 5.673141 6.449911 3.113081 2.530616 3.960842 6.767683 7.307356 5.023905 2.509904 4.546503 1.548602 0.000000 6.725278 6.472557 2.824323 1.488564 3.702586 6.506153 7.599208 5.110632 3.082683 4.081702 2.553188 1.546462 0.000000 2.805693 5.704673 2.771334 4.053893 3.324434 5.688507 5.936549 5.003581 1.476658 3.567902 2.568341 3.647880 4.464392 0.000000 6.869396 3.478008 2.799874 3.119758 4.123670 2.467136 4.620467 3.273613 3.338256 1.470354 4.043145 4.898954 4.429085 4.201716 0.000000 7.001700 2.883084 3.967658 4.597502 5.145691 1.498241 3.661776 3.380590 4.137165 2.520829 4.935967 6.066778 5.837561 4.563149 1.552077 0.000000 1.894948 7.219374 3.483352 4.721848 3.419516 7.201166 7.425254 6.413018 2.493733 4.659411 3.292121 3.863955 4.839460 1.539605 5.534736 6.020335 0.000000 5.861262 3.219015 4.106243 5.104005 5.154758 2.529458 3.362932 3.675998 3.778290 3.053198 4.697375 6.037616 6.181158 3.720237 2.600451 1.532688 5.191650 0.000000 10.055164 1.897013 7.109643 6.829530 8.620979 2.728759 2.878214 2.893912 6.825306 6.094758 6.721807 7.779896 7.564816 7.515661 4.638557 4.151054 9.017516 4.874923 0.000000 4.508166 5.545348 3.692883 3.866359 4.698399 6.190630 5.963732 4.272779 2.099842 4.757862 1.104665 2.187565 3.507699 2.563784 4.887431 5.551570 3.103417 5.045015 7.154092 0.000000 5.833956 4.318198 3.197636 2.845347 4.618482 4.918406 5.148062 2.880216 2.140434 3.879743 1.107938 2.199244 2.773841 3.280400 3.629496 4.491643 4.271487 4.445094 5.724391 1.782105 0.000000 6.353346 6.834370 4.194952 3.410619 5.055226 7.391253 7.670687 5.295804 3.459972 5.543495 2.192332 1.106676 2.173763 4.498155 5.724516 6.856986 4.655297 6.827580 8.056643 2.485945 2.578724 0.000000 5.091684 7.288976 3.239760 3.063697 3.643874 7.493518 8.040101 5.946154 2.697777 4.875373 2.169010 1.106019 2.193284 3.523283 5.497973 6.626357 3.297232 6.456385 8.721211 2.534398 3.096612 1.785807 0.000000 7.638670 6.269158 3.636399 2.040165 4.685429 6.447556 7.509589 4.835108 3.817051 4.587226 3.044490 2.202291 1.103538 5.251809 4.610928 6.021758 5.779665 6.522204 7.136027 3.962909 2.881457 2.387469 3.077501 0.000000 7.101427 7.529945 3.314103 2.118028 3.746549 7.441304 8.669751 6.200225 3.842417 4.679922 3.471305 2.207990 1.105003 5.109607 5.233451 6.690183 5.215838 7.056056 8.584280 4.336762 3.844484 2.721891 2.403233 1.798503 0.000000 2.985385 5.667594 2.840951 4.391439 3.226660 5.348436 5.842835 5.252530 2.118397 3.190090 3.458750 4.531215 5.098802 1.104989 3.934909 4.072641 2.168323 3.139020 7.472823 3.598551 4.008467 5.458981 4.420812 5.886780 5.710202 0.000000 2.942264 5.344802 3.668581 4.739869 4.407296 5.632669 5.343362 4.684366 2.113558 4.261478 2.724958 4.041389 5.034934 1.105538 4.578553 4.704605 2.187826 3.664212 7.208141 2.361220 3.255283 4.697538 4.058308 5.679475 5.798893 1.778971 0.000000 6.494877 5.540817 2.351535 3.321672 2.829376 4.268816 6.470064 5.349262 3.674984 1.022519 4.834087 5.363585 4.768733 4.280631 2.155445 2.960359 5.221044 3.582747 6.707979 5.701600 4.883581 6.393100 5.587037 5.305106 5.200170 3.733311 5.055582 0.000000 6.691316 3.065330 2.774679 2.758559 4.312499 2.707169 4.278461 2.406898 2.864057 2.098614 3.214470 4.141540 3.816325 3.906651 1.103129 2.167967 5.262154 2.872252 4.340022 4.049380 2.624087 4.852095 4.878204 3.888060 4.761783 3.924180 4.139897 3.007523 0.000000 7.918528 3.818535 3.458500 3.362543 4.691618 2.636311 5.158946 3.682956 4.255493 2.137317 4.806225 5.448907 4.696516 5.243887 1.107564 2.176541 6.512980 3.530683 4.537443 5.733372 4.292983 6.215918 6.115001 4.705337 5.421156 4.994996 5.652649 2.489197 1.776979 0.000000 7.560639 3.738618 4.512761 5.235761 5.460470 2.012943 4.417313 4.421893 4.960305 2.864559 5.896953 6.942232 6.589198 5.298434 2.198494 1.109933 6.673695 2.173246 4.716478 6.546845 5.521541 7.792099 7.433003 6.809301 7.346006 4.637344 5.541684 2.916456 3.089476 2.486720 0.000000 2.431183 7.553245 3.956250 4.850251 4.006066 7.749875 7.790256 6.558968 2.792740 5.320187 3.074582 3.413943 4.627008 2.210494 6.085635 6.688032 1.100801 5.919399 9.313153 2.678231 4.132191 4.013260 2.745206 5.525980 4.968816 3.105670 2.573775 5.970990 5.640014 7.022262 7.440015 0.000000 2.445705 7.759785 3.231590 4.562461 2.689996 7.511123 8.101388 6.972084 2.821950 4.496047 3.789927 4.067216 4.775251 2.196192 5.602862 6.220436 1.099907 5.555378 9.498798 3.858964 4.783543 4.969377 3.364756 5.810660 4.957286 2.494025 3.106988 4.883734 5.481776 6.496530 6.746287 1.817016 0.000000 5.191326 4.292992 3.746983 5.054882 4.501306 3.458609 4.426440 4.572466 3.581799 2.791575 4.770909 6.015968 6.174884 3.290535 2.897046 2.161299 4.616090 1.103042 5.935054 5.122495 4.763575 6.912580 6.256388 6.684981 6.934043 2.455640 3.461992 3.151770 3.329569 3.869556 2.482575 5.482999 4.847038 0.000000 5.402329 2.943332 3.943225 4.816986 5.133036 2.909158 3.029404 3.045417 3.183862 3.302219 3.884811 5.331674 5.680937 3.137744 2.820976 2.190454 4.662268 1.104647 4.789302 4.102114 3.608718 6.027617 5.793648 5.997227 6.625039 2.859655 2.860391 4.059085 2.657359 3.835258 3.101621 5.243795 5.199795 1.783893 0.000000 6.409382 3.334425 5.201121 6.191451 6.187873 2.720978 3.034716 4.178385 4.795982 4.095122 5.650920 7.051833 7.249633 4.567783 3.545746 2.182863 6.001283 1.102492 4.869244 5.881379 5.350590 7.791739 7.474397 7.547537 8.145016 3.943239 4.346643 4.515683 3.828930 4.346724 2.532313 6.742569 6.425834 1.795212 1.794931 0.000000 10.473689 2.437356 7.662176 7.546058 9.102102 2.774518 3.026252 3.772891 7.453833 6.466962 7.518513 8.637947 8.406410 8.024470 5.033665 4.266586 9.554773 4.980413 1.097463 7.943596 6.579661 8.991074 9.530243 8.045642 9.407109 7.844860 7.722835 6.965097 4.944947 4.910147 4.614835 9.947315 10.011450 6.030040 5.092540 4.771585 0.000000 10.465209 2.436918 7.777368 7.406562 9.330426 3.714314 3.086871 3.147296 7.310854 6.926363 7.015688 8.064605 7.965653 7.986584 5.495050 5.070756 9.456435 5.618853 1.098682 7.333702 5.975017 8.202326 9.043353 7.460104 9.012415 8.057431 7.565194 7.616611 5.033102 5.456933 5.725047 9.650578 10.024589 6.701187 5.364507 5.581561 1.828851 0.000000 10.282818 2.440508 6.815917 6.335326 8.321436 2.835030 3.764977 3.008861 6.747923 5.804726 6.618031 7.504228 7.088098 7.616746 4.340747 4.165301 9.081470 5.159157 1.096972 7.193091 5.603060 7.788268 8.477217 6.580368 8.051780 7.595373 7.447564 6.373075 4.069827 4.010588 4.681920 9.359773 9.465597 6.141717 5.120361 5.339244 1.825455 1.831098 0.000000 C9H20ClN2O5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.5984609999999 AuxInfo=1/0/N:18,19,12,17,11,14,13,15,16,1,10,9,5,7,8,4,6,3,2/E:(14,15)/CRV:13.1,14.1,15.1,18.4/rA:39ClSP4OO1OO1O1NNCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2;s2;s2;s3;s3;s9;s11;s4s12;s9;s10;s6s15;s1s14;s16;s2;s11;s11;s12;s12;s13;s13;s14;s14;s10;s15;s15;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3603437 0.1590660 0.1390139 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= 13861 NPrTT= 66886 LenC2= 11934 LenP2D= 35821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.31D-03 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 240 240 240 240 241 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2037.61046297560 -2037.61335656221 -0.002893586615 -2026.03184667018 11.581509892032 -2037.57422340931 -11.542376739131 -2036.00798146188 1.566241947434 -2038.43058555617 -2.422604094287 -2038.32872324305 0.101862313116 -2038.47365214802 -0.144928904973 -2038.48183258450 -0.008180436476 -2038.48639496454 -0.004562380040 -2038.48687066210 -0.000475697560 -2038.48691528628 -0.000044624186 -2038.48694148755 -0.000026201264 -2038.48697767619 -0.000036188639 -2038.48701017578 -0.000032499596 -2038.48701940820 -0.000009232420 -2038.48745968487 -0.000440276673 -2038.48745859887 0.000001086003 -2038.48745949584 -0.000000896972 -2038.48746070088 -0.000001205039 -2038.48746085921 -0.000000158327 -2038.48746087452 -0.000000015311 -2038.48746087736 -0.000000002835 -2038.48746087750 -0.000000000140 -2038.48746087752 -0.000000000029 -2038.48746087758 -0.000000000051 -2038.48746088 26 2.031122272917e+03 -8.991526883018e+03 2.832636466047e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.46D-14 1.00D-09 XBig12= 3.18D+02 7.73D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.46D-14 1.00D-09 XBig12= 2.56D+02 3.91D+00. 117 vectors produced by pass 2 Test12= 1.46D-14 1.00D-09 XBig12= 7.95D-01 1.50D-01. 117 vectors produced by pass 3 Test12= 1.46D-14 1.00D-09 XBig12= 3.90D-04 1.69D-03. 81 vectors produced by pass 4 Test12= 1.46D-14 1.00D-09 XBig12= 5.03D-08 1.72D-05. 9 vectors produced by pass 5 Test12= 1.46D-14 1.00D-09 XBig12= 3.34D-12 1.71D-07. 3 vectors produced by pass 6 Test12= 1.46D-14 1.00D-09 XBig12= 6.79D-16 3.96D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 561 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.938 -6.792 183.373 -6.040 5.736 165.579 328.841 2.982 356.985 -7.864 3.808 349.735 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4817.900S 2017-11-29T05:21:14.000+01:00 -100.68006 -88.32573 -76.49593 -18.81592 -18.79414 -18.79334 -18.78309 -18.73094 -14.02167 -14.01766 -9.97726 -9.97231 -9.96228 -9.94858 -9.94817 -9.94782 -9.94179 -9.91778 -9.89737 -9.15869 -7.91627 -6.98427 -6.97099 -6.97069 -6.46555 -5.93594 -5.93502 -5.93330 -4.68253 -4.68130 -4.68101 -1.00810 -0.94877 -0.93043 -0.90687 -0.88138 -0.84488 -0.82998 -0.76183 -0.74549 -0.72288 -0.70204 -0.67102 -0.63648 -0.61805 -0.61557 -0.59132 -0.56058 -0.54739 -0.51182 -0.47471 -0.46951 -0.46434 -0.45980 -0.45336 -0.44734 -0.43927 -0.43183 -0.42682 -0.41607 -0.40924 -0.40614 -0.40253 -0.39574 -0.39341 -0.36761 -0.36017 -0.35503 -0.34474 -0.34363 -0.33955 -0.33379 -0.33118 -0.32900 -0.32153 -0.28972 -0.28096 -0.27655 -0.26647 -0.26545 -0.25510 -0.25401 -0.24910 -0.24671 -0.23913 -0.23136 -0.21856 -0.19977 -0.13626 -0.07094 -0.03283 -0.02728 -0.01700 0.00132 0.01542 0.04135 0.05628 0.06040 0.06993 0.07623 0.08058 0.08381 0.09322 0.09945 0.10274 0.10929 0.11455 0.12323 0.12427 0.12948 0.13221 0.13693 0.14217 0.15391 0.15934 0.16548 0.16834 0.17210 0.18072 0.18915 0.19146 0.20263 0.20512 0.21416 0.21636 0.21775 0.22106 0.22836 0.23459 0.23649 0.24446 0.26072 0.26831 0.28016 0.28439 0.28917 0.29863 0.31775 0.31916 0.33243 0.34359 0.34861 0.35491 0.37267 0.37965 0.38503 0.39577 0.39807 0.40823 0.42370 0.44118 0.44662 0.45453 0.47119 0.48030 0.49735 0.51169 0.53573 0.54808 0.55741 0.58147 0.59439 0.60821 0.61876 0.63359 0.63962 0.66057 0.68120 0.71097 0.71330 0.72190 0.73218 0.73511 0.75369 0.76732 0.76793 0.77927 0.79071 0.79791 0.81312 0.81937 0.84090 0.84711 0.86617 0.88095 0.89302 0.91389 0.91745 0.92853 0.93150 0.94073 0.95712 0.97596 0.98042 1.00523 1.02058 1.03321 1.03919 1.05198 1.06265 1.07403 1.07679 1.08747 1.09898 1.11626 1.12672 1.14688 1.16980 1.19347 1.20517 1.22074 1.23534 1.25017 1.28110 1.32059 1.35789 1.36961 1.41289 1.45595 1.52328 1.60294 1.64196 1.70938 4.69597 4.72654 4.75877 5.02137 5.04479 5.13301 5.91264 5.91545 5.93127 6.29908 7.20756 8.67078 22.45760 22.46514 22.48185 22.48874 22.56532 22.59387 22.61304 22.62295 22.64302 31.45897 31.50749 41.37905 41.39177 41.46699 41.50649 41.52734 166.66565 191.42352 217.54394 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.073448 1.044129 1.371916 -0.502841 -0.609841 -0.408291 -0.500879 -0.536770 -0.511273 -0.723837 -0.353447 -0.435418 -0.258348 -0.304005 -0.332336 -0.015117 -0.574971 -0.669500 -0.722125 0.227269 0.266563 0.225109 0.234893 0.225548 0.227781 0.249130 0.245083 0.333713 0.274541 0.241078 0.232901 0.252298 0.309377 0.227796 0.233201 0.247422 0.293130 0.281659 0.287913 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 S P O O O O O N N C C C C C C C C C -0.073448 1.044129 1.371916 -0.502841 -0.609841 -0.408291 -0.500879 -0.536770 -0.511273 -0.390125 0.140385 0.024584 0.194981 0.190208 0.183283 0.217784 -0.013297 0.038919 0.140577 0.00000 2.18635347e+00 -1.31850708e+00 -7.04892322e-01 2.04938392e+02 -6.79202096e+00 1.83372845e+02 -6.03974079e+00 5.73598042e+00 1.65579156e+02 -1.5927 -0.0024 -0.0020 -0.0019 6.8188 8.7826 16.7480 18.1472 31.7654 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8410 18.0485 31.7497 34.0103 57.7007 60.2355 76.2899 92.6321 106.4167 110.8275 119.8327 143.7830 160.0848 177.8417 188.0609 200.9037 210.0469 230.4067 234.2258 252.3370 278.6879 282.8564 299.8565 310.8701 327.6399 341.5648 369.7848 387.9178 404.9698 416.3216 437.0890 454.0332 480.1751 525.4044 553.9092 571.5272 586.4306 608.2981 652.3392 688.7429 778.9345 783.9467 800.5992 829.7806 831.1600 878.0063 890.4115 896.1248 907.8983 915.2669 922.1881 992.6972 1006.2932 1027.2500 1033.1093 1033.7127 1046.5405 1056.1053 1067.2917 1090.9597 1101.4396 1124.7968 1137.9944 1150.1249 1203.3573 1215.3421 1235.0163 1246.5857 1251.9876 1268.2572 1274.7998 1304.2213 1316.1788 1323.4018 1340.9118 1347.7508 1350.4117 1355.0043 1360.5364 1389.9066 1410.4517 1415.3756 1417.8435 1452.2807 1455.2388 1461.6793 1465.7157 1471.2952 1475.0608 1476.9364 1481.7928 2982.5346 2982.8983 2991.4278 2993.2133 2998.5470 3006.0422 3013.2719 3041.7589 3051.4434 3053.7037 3057.6614 3070.1909 3079.5322 3084.2345 3096.8830 3110.9076 3146.7050 3190.3316 3200.0726 3552.0449 5.3959 7.3276 7.2853 4.7986 4.1297 4.5897 5.2009 3.0706 3.7843 2.2145 6.7064 3.8591 1.1397 4.7390 3.7529 4.1211 5.3674 4.0283 2.9106 4.7565 2.2725 1.4446 3.2965 5.5966 7.0761 8.2479 3.2729 3.1860 5.3033 4.2603 3.9712 5.1375 3.0713 1.9153 3.4808 2.4629 4.6432 7.0960 7.6526 5.1280 1.2193 3.5473 3.0943 3.9602 3.0365 1.9754 2.8546 2.3627 3.0961 1.6188 2.2094 1.3171 1.8257 4.4351 3.1154 2.2503 2.0047 3.0393 1.9134 2.0825 4.2695 1.7283 1.7814 2.2942 1.4160 1.4255 1.5745 1.3917 1.1699 1.1528 1.3375 1.1931 1.1342 1.3687 1.3211 1.1994 1.2406 1.2485 1.2849 1.2177 1.2623 1.0526 1.0502 1.0842 1.0802 1.0547 1.0831 1.0829 1.0688 1.0832 1.0507 1.0648 1.0830 1.0671 1.0595 1.0363 1.0600 1.0598 1.0247 1.0960 1.0629 1.1022 1.1036 1.0986 1.1076 1.0988 1.1005 1.1124 1.1078 1.1077 1.0761 0.0008 0.0014 0.0043 0.0033 0.0081 0.0098 0.0178 0.0155 0.0252 0.0160 0.0567 0.0470 0.0172 0.0883 0.0782 0.0980 0.1395 0.1260 0.0941 0.1784 0.1040 0.0681 0.1746 0.3187 0.4475 0.5669 0.2637 0.2825 0.5124 0.4351 0.4470 0.6240 0.4172 0.3115 0.6292 0.4740 0.9408 1.5470 1.9187 1.4332 0.4359 1.2844 1.1686 1.6066 1.2359 0.8972 1.3335 1.1179 1.5036 0.7990 1.1070 0.7647 1.0893 2.7574 1.9591 1.4168 1.2936 1.9973 1.2842 1.4604 3.0518 1.2883 1.3592 1.7880 1.2081 1.2405 1.4149 1.2743 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