Gaussian 09 GINC-KIMIK2032 CBGUSER 000211677 EM64L-G09RevD.01 19-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 343.2098999999998 0 1 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,2,1,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39ClClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s1s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10749.inp" -scrdir="/scratch/" chk=000211677.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211677 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 35 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R40 R41 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 20 20 19 21 14 15 15 7 13 14 13 15 16 8 9 22 10 23 24 11 25 26 12 27 28 12 29 30 31 32 33 34 35 36 17 18 19 37 20 38 21 21 39 1.7141 1.7121 1.8328 1.7623 1.6414 1.5112 1.4902 1.4771 1.5018 1.3609 1.4514 1.545 1.5456 1.1204 1.5338 1.1096 1.1064 1.5332 1.108 1.1094 1.5343 1.107 1.107 1.5343 1.107 1.107 1.106 1.1076 1.1211 1.1191 1.1151 1.1099 1.4045 1.4068 1.3962 1.0904 1.3948 1.0939 1.3998 1.3997 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 14 7 7 13 13 13 15 5 5 5 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 5 5 5 6 6 33 3 3 3 5 5 35 3 3 4 6 6 17 16 16 19 16 16 20 1 1 17 18 18 21 2 2 19 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 13 14 14 15 16 16 8 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 6 33 34 33 34 34 5 35 36 35 36 36 4 6 6 17 18 18 19 37 37 20 38 38 17 21 21 21 39 39 19 20 20 107.1945 114.1483 114.4398 109.6138 121.761 116.5734 121.2557 109.3723 109.101 110.6183 109.213 109.1488 109.3668 110.5158 109.4572 110.979 110.1351 109.7683 105.8858 110.5633 110.8832 109.4241 109.9038 110.1373 105.8246 111.4077 109.548 110.0656 109.8521 109.8929 105.927 111.2852 110.1134 109.5974 109.9031 109.8716 105.9299 111.1313 110.0371 109.7446 110.0361 109.7479 106.0154 107.6303 110.5269 114.0076 108.9143 107.7277 107.906 107.2542 106.7204 108.9362 110.3653 115.2999 107.9333 116.0707 119.5728 124.2495 118.2899 120.5135 121.1874 118.4853 121.1814 120.3149 119.4927 120.3514 120.1492 119.3252 119.9395 120.7353 119.7352 120.2622 120.0024 119.9741 119.6666 120.3593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 15 15 15 14 14 13 13 13 14 14 14 7 7 7 14 14 14 7 7 7 13 13 13 15 15 15 16 16 16 13 13 16 16 13 13 15 15 5 5 5 9 9 9 22 22 22 5 5 5 8 8 8 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 6 6 18 18 6 6 17 17 16 16 37 37 16 16 38 38 1 1 17 17 18 18 39 39 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 15 15 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 35 36 4 6 8 9 22 8 9 22 6 33 34 6 33 34 3 35 36 3 35 36 5 33 34 5 33 34 3 4 3 4 17 18 17 18 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 19 37 19 37 20 38 20 38 1 21 1 21 21 39 21 39 2 20 2 20 2 19 2 19 -17.6423 -135.9231 107.784 169.7486 -13.8535 -176.6306 -57.2297 63.1179 55.9369 175.3378 -64.3145 149.4391 30.6112 -91.1347 -80.6863 160.4859 38.7399 -166.8191 -50.9295 71.6693 63.4642 179.3538 -58.0474 43.3715 163.2277 -79.9807 -129.3653 -9.5091 107.2824 1.4227 177.5078 173.822 -10.0929 -61.823 117.0873 125.4007 -55.689 177.8973 56.4304 -60.0809 58.5655 -62.9014 -179.4126 -60.9561 177.577 61.0657 -178.2057 59.6332 -56.7273 -58.706 179.1329 62.7724 60.6808 -61.4804 -177.8409 -57.0638 -178.8177 65.0972 64.0013 -57.7526 -173.8378 -179.7948 58.4513 -57.6339 57.2236 -64.9004 178.9547 179.9574 57.8334 -58.3115 -63.8324 174.0436 57.8987 54.7317 176.8679 -66.8419 176.309 -61.5548 54.7354 -67.5289 54.6073 170.8975 -54.7728 -176.9095 66.7989 67.4729 -54.6638 -170.9554 -176.3443 61.519 -54.7726 178.3692 -3.1823 -0.5335 177.9151 -178.8788 2.0622 -0.0005 -179.0595 -179.546 0.4903 1.9916 -177.9721 0.5821 -179.2586 179.643 -0.1977 0.0578 -179.8802 -179.9786 0.0833 179.4343 -0.6275 -0.7246 179.2136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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= 15931 NPrTT= 76736 LenC2= 13218 LenP2D= 39959. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.97D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00423 0.00489 0.00567 0.00585 0.00646 0.00917 0.01114 0.01259 0.01762 0.01837 0.01858 0.01913 0.02054 0.02086 0.02099 0.02105 0.02113 0.02124 0.02130 0.02141 0.03686 0.03898 0.03966 0.04135 0.04412 0.04771 0.04814 0.04829 0.05117 0.05346 0.05497 0.05648 0.05915 0.06044 0.06535 0.06816 0.07175 0.08013 0.08030 0.08129 0.08168 0.08283 0.08454 0.09039 0.09974 0.10698 0.11041 0.11879 0.12032 0.12180 0.14925 0.15933 0.15948 0.15986 0.16476 0.17572 0.18664 0.19262 0.20641 0.20849 0.22004 0.22489 0.23345 0.24210 0.24524 0.24713 0.24828 0.25002 0.25552 0.26967 0.27345 0.27582 0.27894 0.28719 0.28773 0.29074 0.29342 0.30855 0.31595 0.31862 0.32039 0.32339 0.32572 0.32659 0.32707 0.32871 0.32883 0.32914 0.32925 0.32950 0.33015 0.33047 0.33237 0.33537 0.34317 0.34365 0.34520 0.34580 0.34810 0.37448 0.38642 0.41629 0.42488 0.43258 0.43750 0.45245 0.46023 0.46178 0.47770 0.54399 RFO step: Lambda=-8.52832690D-08. 1 2 0.00078825 0.00000036 0.00000075 0.00000072 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 R40 R41 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 A75 A76 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.42332 3.41803 3.78061 3.46772 3.21803 2.82958 2.73050 2.70666 2.89259 2.62486 2.72871 2.92797 2.93818 2.09871 2.92548 2.09761 2.08998 2.92591 2.08799 2.09428 2.92351 2.09136 2.09714 2.92200 2.09789 2.09124 2.09154 2.09687 2.07975 2.09230 2.07573 2.08013 2.67364 2.67934 2.66499 2.06698 2.65781 2.06458 2.66168 2.67084 2.06683 1.81708 2.06759 2.09714 1.96487 2.12697 2.03173 2.12258 1.92933 2.00567 1.83458 1.93120 1.87706 1.87849 1.94306 1.91093 1.90443 1.90119 1.93462 1.86802 1.93556 1.92548 1.90989 1.92251 1.90755 1.86128 1.94618 1.91391 1.90608 1.92816 1.90584 1.86160 1.94822 1.90838 1.91206 1.90550 1.92616 1.86140 1.93582 1.92277 1.90763 1.92462 1.90684 1.86467 1.98658 1.93186 1.89841 1.85051 1.88389 1.91092 1.96074 1.83031 1.80395 1.96293 1.95785 1.93800 2.01629 2.07762 2.18927 2.07781 2.11493 2.08892 2.09358 2.10702 2.08209 2.09367 2.09436 2.09505 2.06410 2.11803 2.10101 2.10081 2.10142 2.08094 2.12053 2.07436 2.08829 -0.24742 -2.38463 1.86678 3.04954 -0.09615 2.49829 -1.58387 0.47777 -1.25249 0.94854 3.01018 1.28079 -0.80132 -2.90146 -1.29532 2.90576 0.80562 -1.66031 0.39999 2.59950 0.90514 2.96545 -1.11823 0.89844 3.02620 -1.21065 -2.30858 -0.18083 1.86551 -0.19183 2.94523 3.01859 -0.12754 -0.87885 2.20296 2.19749 -1.00388 -3.06666 1.11332 -0.92585 0.97441 -1.12879 3.11522 -1.07283 3.10715 1.06798 3.10760 0.97269 -1.06991 -0.97553 -3.11043 1.13014 1.07083 -1.06407 -3.10668 -0.97110 -3.11238 1.13670 1.13782 -1.00346 -3.03755 -3.09445 1.04746 -0.98664 0.97774 -1.13250 3.11657 3.11437 1.00413 -1.02999 -1.12932 3.04363 1.00951 0.95959 3.09548 -1.14390 3.09268 -1.05461 0.98919 -1.14836 0.98753 3.03134 -0.96616 -3.10098 1.13780 1.14576 -0.98906 -3.03347 -3.09689 1.05147 -0.99293 3.06980 -0.10577 -0.01292 3.09469 -3.07791 0.07887 0.00353 -3.12288 -3.13911 0.01187 0.03598 -3.09622 0.00700 -3.13923 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-0.00027 -0.00022 -0.00035 0.00002 -0.00020 -0.00009 -0.00008 -0.00030 -0.00018 -0.00008 -0.00010 -0.00003 0.00004 0.00003 0.00009 0.00082 0.00097 0.00094 0.00063 0.00077 0.00074 -0.00130 -0.00126 -0.00112 -0.00108 -0.00002 0.00022 -0.00020 0.00003 -0.00007 -0.00010 -0.00001 -0.00009 -0.00012 -0.00003 0.00004 0.00000 0.00010 0.00000 -0.00002 0.00008 0.00003 0.00002 0.00012 0.00001 -0.00001 0.00009 0.00009 0.00010 0.00012 0.00007 0.00008 0.00010 0.00007 0.00008 0.00010 -0.00003 -0.00008 -0.00012 -0.00019 -0.00023 -0.00028 -0.00012 -0.00017 -0.00022 -0.00004 -0.00004 -0.00007 0.00000 -0.00001 -0.00004 -0.00004 -0.00005 -0.00008 0.00000 0.00000 0.00001 0.00008 0.00008 0.00009 0.00004 0.00004 0.00005 0.00004 0.00001 -0.00018 -0.00021 -0.00011 0.00003 0.00014 0.00027 0.00003 0.00007 0.00006 0.00010 0.00002 0.00007 -0.00012 -0.00007 -0.00004 0.00012 -0.00008 0.00008 0.00003 -0.00013 -0.00002 -0.00018 3.42325 3.41792 3.78069 3.46750 3.21802 2.82949 2.73061 2.70657 2.89246 2.62499 2.72868 2.92792 2.93824 2.09871 2.92550 2.09762 2.08998 2.92584 2.08800 2.09427 2.92350 2.09136 2.09714 2.92199 2.09789 2.09124 2.09154 2.09687 2.07976 2.09230 2.07578 2.08015 2.67360 2.67935 2.66503 2.06699 2.65778 2.06461 2.66173 2.67088 2.06683 1.81712 2.06770 2.09718 1.96477 2.12686 2.03210 2.12230 1.92934 2.00567 1.83466 1.93124 1.87709 1.87835 1.94308 1.91088 1.90440 1.90123 1.93467 1.86797 1.93558 1.92529 1.90994 1.92262 1.90758 1.86127 1.94618 1.91394 1.90607 1.92814 1.90587 1.86157 1.94820 1.90845 1.91208 1.90552 1.92608 1.86140 1.93587 1.92276 1.90760 1.92459 1.90686 1.86466 1.98654 1.93190 1.89836 1.85067 1.88385 1.91083 1.96077 1.83027 1.80381 1.96296 1.95801 1.93794 2.01653 2.07760 2.18905 2.07805 2.11468 2.08893 2.09357 2.10699 2.08213 2.09370 2.09430 2.09508 2.06409 2.11804 2.10101 2.10080 2.10145 2.08093 2.12056 2.07435 2.08827 -0.24794 -2.38517 1.86638 3.05059 -0.09507 2.49797 -1.58415 0.47737 -1.25275 0.94832 3.00983 1.28080 -0.80152 -2.90154 -1.29540 2.90546 0.80544 -1.66039 0.39990 2.59947 0.90519 2.96548 -1.11813 0.89926 3.02717 -1.20971 -2.30796 -0.18005 1.86625 -0.19312 2.94397 3.01747 -0.12862 -0.87887 2.20318 2.19728 -1.00386 -3.06672 1.11322 -0.92586 0.97432 -1.12892 3.11519 -1.07279 3.10716 1.06808 3.10760 0.97268 -1.06983 -0.97549 -3.11042 1.13026 1.07084 -1.06408 -3.10659 -0.97101 -3.11229 1.13683 1.13790 -1.00338 -3.03745 -3.09437 1.04754 -0.98654 0.97771 -1.13258 3.11644 3.11419 1.00390 -1.03027 -1.12944 3.04346 1.00929 0.95955 3.09544 -1.14398 3.09267 -1.05462 0.98915 -1.14840 0.98749 3.03126 -0.96616 -3.10098 1.13781 1.14584 -0.98899 -3.03338 -3.09685 1.05151 -0.99289 3.06984 -0.10576 -0.01310 3.09448 -3.07802 0.07890 0.00366 -3.12261 -3.13908 0.01194 0.03604 -3.09612 0.00702 -3.13916 3.13328 -0.01290 0.00939 -3.13315 3.14126 -0.00128 3.13244 -0.00823 -0.00462 3.13789 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000014 0.004343 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.193089e-07 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 R40 R41 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 20 20 19 21 14 15 15 7 13 14 13 15 16 8 9 22 10 23 24 11 25 26 12 27 28 12 29 30 31 32 33 34 35 36 17 18 19 37 20 38 21 21 39 1.8115 1.8087 2.0006 1.835 1.7029 1.4974 1.4449 1.4323 1.5307 1.389 1.444 1.5494 1.5548 1.1106 1.5481 1.11 1.106 1.5483 1.1049 1.1082 1.5471 1.1067 1.1098 1.5463 1.1102 1.1066 1.1068 1.1096 1.1006 1.1072 1.0984 1.1008 1.4148 1.4178 1.4103 1.0938 1.4065 1.0925 1.4085 1.4133 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A75 A76 14 7 7 13 13 13 15 5 5 5 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 12 12 29 10 10 10 11 11 31 5 5 5 6 6 33 3 3 3 5 5 35 3 3 4 6 6 17 16 16 19 16 16 20 1 1 17 18 18 21 2 2 19 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 13 14 14 15 16 16 8 9 22 9 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 6 33 34 33 34 34 5 35 36 35 36 36 4 6 6 17 18 18 19 37 37 20 38 38 17 21 21 21 39 39 19 20 20 104.111 118.4644 120.1571 112.5788 121.8663 116.4095 121.6146 110.5424 114.9167 105.114 110.6497 107.5478 107.6294 111.3292 109.488 109.1155 108.9299 110.8455 107.0294 110.8993 110.3219 109.4286 110.1518 109.2944 106.6437 111.5078 109.6589 109.2103 110.4756 109.1967 106.662 111.625 109.3423 109.553 109.1772 110.3606 106.6504 110.9144 110.1666 109.2994 110.2724 109.2539 106.8377 113.8225 110.6875 108.7711 106.0262 107.9389 109.4876 112.3422 104.8693 103.3587 112.4674 112.1767 111.0394 115.5249 119.0388 125.4359 119.0495 121.1763 119.686 119.9534 120.7235 119.2949 119.9585 119.9983 120.0375 118.2643 121.3544 120.379 120.3677 120.4027 119.229 121.4977 118.8522 119.6501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 15 15 15 14 14 13 13 13 14 14 14 7 7 7 14 14 14 7 7 7 13 13 13 15 15 15 16 16 16 13 13 16 16 13 13 15 15 5 5 5 9 9 9 22 22 22 5 5 5 8 8 8 22 22 22 7 7 7 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 6 6 18 18 6 6 17 17 16 16 37 37 16 16 38 38 1 1 17 17 18 18 39 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 14 15 15 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 35 36 4 6 8 9 22 8 9 22 6 33 34 6 33 34 3 35 36 3 35 36 5 33 34 5 33 34 3 4 3 4 17 18 17 18 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 10 31 32 10 31 32 10 31 32 19 37 19 37 20 38 20 38 1 21 1 21 21 39 21 39 2 20 2 20 2 19 2 -14.1761 -136.6293 106.9584 174.7261 -5.5087 143.1417 -90.7491 27.3743 -71.7622 54.3471 172.4704 73.3837 -45.912 -166.2411 -74.2165 166.4878 46.1587 -95.129 22.9179 148.9405 51.861 169.9079 -64.0696 51.4768 173.3884 -69.3651 -132.2722 -10.3605 106.8859 -10.9908 168.7492 172.9524 -7.3076 -50.3545 126.2205 125.9067 -57.5183 -175.7066 63.7886 -53.0474 55.8296 -64.6752 178.4888 -61.4684 178.0268 61.1907 178.0524 55.7313 -61.3015 -55.8936 -178.2148 64.7525 61.3542 -60.9669 -177.9997 -55.6402 -178.3265 65.1283 65.1925 -57.4938 -174.039 -177.2988 60.0149 -56.5303 56.0204 -64.8874 178.5661 178.4404 57.5327 -59.0139 -64.7052 174.387 57.8405 54.9803 177.358 -65.5408 177.1974 -60.4248 56.6764 -65.7962 56.5816 173.6828 -55.3569 -177.6731 65.1912 65.647 -56.6692 -173.805 -177.4389 60.2448 -56.8909 175.8868 -6.0603 -0.7402 177.3128 -176.3514 4.5188 0.202 -178.9277 -179.8579 0.6803 2.0613 -177.4005 0.4013 -179.8645 179.5307 -0.7351 0.5405 -179.5229 179.9854 -0.078 179.4737 -0.4646 -0.2636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 343.2098999999998 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,2,1,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39ClClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s1s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.110649 0.000000 7.711707 8.496038 0.000000 6.433871 6.601063 2.888324 0.000000 6.963991 7.799482 2.673402 4.434994 0.000000 5.138250 5.944727 2.706474 2.657196 2.414843 0.000000 7.614767 8.449906 4.080116 5.900976 1.511240 3.730855 0.000000 9.060799 9.631330 4.496033 6.575740 2.493974 4.836989 1.545016 0.000000 7.032601 7.575779 5.117494 6.311039 2.490302 3.997890 1.545646 2.519486 0.000000 9.908149 10.467131 6.016143 8.050329 3.855589 6.157870 2.529937 1.533784 2.953174 0.000000 8.085555 8.604554 6.495614 7.834711 3.853268 5.520091 2.530713 2.955530 1.533212 2.530906 0.000000 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74382 1.22404 0.97450 1.00959 1.09085 0.91834 1.79707 1.79989 1.79196 0.22749 0.22729 0.22769 0.85465 0.89015 0.79227 0.82078 0.88016 0.69585 0.74382 1.22404 0.97445 1.00969 1.09064 0.91684 1.79299 1.79289 1.80307 0.22780 0.22787 0.22677 0.80290 0.80110 0.93380 0.73576 0.73915 0.91036 0.74108 1.22728 0.97841 1.00671 1.09260 0.80045 1.79129 1.79855 1.80634 0.21149 0.21048 0.20924 0.61654 0.70681 0.80656 0.28355 0.58855 0.74436 0.74102 1.22739 0.97713 1.00906 1.06434 0.87470 1.79648 1.80465 1.79663 0.21216 0.21048 0.21216 0.66336 0.77217 0.66284 0.48939 0.77336 0.59967 1.15946 0.83074 0.83067 0.79721 0.90131 0.88860 1.20217 0.10109 0.04990 0.38298 1.15916 0.83103 0.81883 0.69626 1.01711 0.98357 1.08903 0.16997 0.04560 0.24784 1.17443 0.81409 0.73231 0.55821 0.81777 0.83917 0.90998 -0.01088 -0.00163 0.13372 1.17427 0.81418 0.72244 0.63585 0.86484 0.89979 0.90346 0.09380 0.15879 0.18755 1.17428 0.81417 0.72287 0.63487 0.89136 0.85725 0.91785 0.12955 0.08071 0.20720 1.17427 0.81424 0.72224 0.62429 0.88834 0.86233 0.91499 0.14826 0.06383 0.19881 1.17427 0.81424 0.72196 0.62601 0.86231 0.89845 0.90534 0.06825 0.16128 0.18146 1.17428 0.81428 0.72380 0.61433 0.88656 0.87602 0.90190 0.11960 0.09871 0.18541 1.17438 0.81412 0.73324 0.69886 0.76292 0.96285 0.86697 0.02860 0.15856 0.13262 1.17430 0.81414 0.71874 0.81906 0.90272 0.79567 0.94521 0.19114 0.07121 0.24759 1.17443 0.81410 0.78057 0.63276 0.90676 0.85126 0.83738 0.18524 0.27429 0.26266 1.17437 0.81402 0.76275 0.32965 0.82323 0.81001 0.94169 -0.01740 0.04055 -0.16890 1.17432 0.81400 0.74983 0.52457 0.84476 0.85201 0.94579 0.09306 0.14376 0.20908 1.17437 0.81402 0.75714 0.51931 0.85805 0.83753 0.92783 0.18487 0.12386 0.13008 1.17431 0.81390 0.74520 0.62590 0.86898 0.88666 0.86028 0.10649 0.13051 -0.12936 1.17435 0.81407 0.75323 0.51124 0.84754 0.84712 0.93563 0.07120 0.10357 0.11251 1.17431 0.81392 0.74635 0.63358 0.84036 0.83453 0.94043 0.10588 0.10465 -0.02217 0.51359 0.29328 0.50968 0.26724 0.51805 0.28586 0.51931 0.29530 0.50967 0.26761 0.51464 0.27702 0.51434 0.28697 0.51434 0.28715 0.51456 0.27644 0.51542 0.27882 0.51365 0.28611 0.50720 0.26490 0.50983 0.25490 0.50746 0.20976 0.51008 0.24012 0.51124 0.22108 0.51020 0.20600 0.51155 0.22848 6.2406 3.1925 2.5688 7.4656 -152.8248 -170.4024 -148.0153 -2.8039 2.6356 -9.5493 4.2560 -13.3216 9.0655 -2.8039 2.6356 -9.5493 194.2120 14.3631 19.6655 75.4471 -26.7480 8.6071 28.1109 0.3004 28.5777 8.1946 -9209.1552 -4218.6983 -1059.8318 747.8628 -211.8788 664.8572 -200.1344 -193.0470 -169.7836 -2221.0554 -1693.8256 -876.9940 -71.8075 -75.1437 212.8590 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 0 343.2098999999998 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,2,1,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39ClClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s1s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.296144 0.000000 7.886262 8.730921 0.000000 6.662541 6.845273 2.993379 0.000000 6.875220 7.954635 2.869229 4.733016 0.000000 5.229277 6.079435 2.787688 2.751745 2.493483 0.000000 7.339157 7.899039 3.768535 5.319028 1.497350 3.217159 0.000000 8.566304 9.222961 4.797614 6.759728 2.504182 4.696302 1.549413 0.000000 7.931610 7.945160 3.606668 4.795525 2.573167 3.441860 1.554820 2.552894 0.000000 9.264796 9.489982 6.014709 7.669730 3.877722 5.731683 2.557769 1.548097 2.986543 0.000000 8.675845 8.249061 5.116682 6.011837 3.919076 4.755968 2.555841 2.980573 1.548325 2.547969 0.000000 9.733849 9.520552 5.924356 7.321845 4.410832 5.862663 2.997684 2.558539 2.559848 1.547054 1.546257 0.000000 5.516734 6.848404 3.115128 4.158594 1.444917 1.530693 2.528278 3.757542 3.423503 4.989321 4.738791 5.498619 0.000000 7.875492 9.024865 2.000610 4.626723 1.432300 3.087188 2.539365 3.183548 3.120001 4.621619 4.577011 4.973129 2.393428 0.000000 6.307860 6.952076 1.835038 1.702909 3.050470 1.389016 3.808053 5.217848 3.616758 6.278164 5.026799 6.169383 2.552910 3.026531 0.000000 4.099759 4.637461 4.150102 3.141666 3.649397 1.443969 4.045354 5.553073 4.191799 6.354058 5.203175 6.446936 2.528686 4.478598 2.473297 0.000000 2.773090 4.125041 5.168569 4.193554 4.380468 2.463894 4.926804 6.317565 5.378965 7.161816 6.344835 7.476592 3.025171 5.287737 3.580419 1.414828 0.000000 4.632368 4.100019 4.822157 3.300430 4.497881 2.492995 4.480761 5.993793 4.207036 6.501639 4.900802 6.314273 3.672744 5.332258 3.126475 1.417845 2.449277 0.000000 1.811545 2.813808 6.489615 5.129967 5.639244 3.757165 5.974825 7.336011 6.343556 7.988860 7.083571 8.262665 4.345898 6.637598 4.807834 2.446016 1.410250 2.821204 0.000000 4.123874 2.781417 6.213927 4.424254 5.731463 3.773527 5.617362 7.064347 5.392026 7.411045 5.835519 7.237358 4.817410 6.671817 4.476053 2.445410 2.820902 1.406455 2.439475 0.000000 2.814407 1.808744 6.937895 5.231117 6.220057 4.271247 6.277315 7.673855 6.355194 8.106751 6.867297 8.161187 5.094742 7.238896 5.174649 2.829030 2.445760 2.446535 1.408503 1.413347 0.000000 6.575896 7.062168 4.512141 5.561596 2.083906 3.212801 1.110592 2.161416 2.167214 2.780571 2.777651 3.344297 2.544169 3.405651 4.127244 3.663354 4.382619 4.039411 5.264372 4.988492 5.532407 0.000000 9.364607 10.077510 4.541380 6.859589 2.782733 5.083240 2.186394 1.110008 2.828521 2.177994 3.390593 2.834344 4.199982 2.927248 5.341281 6.131356 6.979862 6.604439 8.098808 7.781715 8.461297 3.084503 0.000000 8.396671 9.380112 5.291191 7.306467 2.689863 4.991800 2.178569 1.105968 3.507082 2.199614 3.983577 3.522253 3.783289 3.459260 5.676141 5.812936 6.351766 6.432669 7.363564 7.437732 7.859705 2.488628 1.781667 0.000000 7.275642 7.128184 3.325147 3.854909 2.816891 2.769673 2.198083 3.514797 1.104916 3.991575 2.190183 3.516695 3.220636 3.374219 2.873298 3.368867 4.673724 3.233548 5.595258 4.468966 5.517415 2.510893 3.836871 4.349889 0.000000 8.762095 8.872828 3.196690 4.843442 2.845657 3.900742 2.189066 2.828783 1.108247 3.394567 2.181624 2.836807 3.889842 2.854199 3.717548 4.877448 6.106027 4.966154 7.172998 6.236051 7.234782 3.087138 2.652327 3.831138 1.774965 0.000000 10.203029 10.521682 6.802977 8.668629 4.681844 6.725862 3.513751 2.184982 3.989429 1.106698 3.511915 2.194535 5.869271 5.279472 7.240580 7.404990 8.162709 7.600682 9.001821 8.503521 9.163018 3.790183 2.492636 2.536179 5.037287 4.218344 0.000000 8.712702 8.855623 6.549896 7.895989 4.176859 5.780497 2.836125 2.181455 3.404021 1.109757 2.830959 2.180363 5.038311 5.180890 6.528802 6.172203 6.846753 6.265710 7.520265 7.004833 7.597397 2.602254 3.091528 2.508617 4.233160 4.080523 1.777818 0.000000 8.052394 7.443812 5.695935 6.216159 4.214674 4.765097 2.831928 3.394362 2.183662 2.829393 1.110156 2.179707 4.776572 5.137484 5.275619 4.917680 5.943613 4.492213 6.502043 5.220651 6.189935 2.596173 4.074131 4.218619 2.506261 3.095270 3.841480 2.660118 0.000000 9.275917 8.546543 5.405822 6.031544 4.743167 5.268748 3.513290 3.985324 2.183771 3.511181 1.106636 2.192319 5.505211 5.216116 5.316062 5.665714 6.911928 5.153199 7.596355 6.050671 7.226056 3.787480 4.216882 5.031413 2.517267 2.498214 4.358870 3.841219 1.777953 0.000000 10.343169 9.876199 6.977807 8.185478 5.454374 6.781195 3.998485 3.517736 3.519616 2.190659 2.191312 1.106795 6.468145 6.075435 7.126409 7.220971 8.225792 6.940193 8.883697 7.719716 8.659283 4.159245 3.843405 4.364336 4.357510 3.846419 2.540422 2.497736 2.499080 2.538371 0.000000 10.488226 10.363606 5.767153 7.439948 4.638865 6.222154 3.416553 2.842412 2.840400 2.181588 2.180299 1.109613 5.871367 4.880623 6.313996 6.986561 8.088318 6.911384 8.982970 7.947967 8.925963 4.040883 2.667432 3.854010 3.843017 2.667338 2.504577 3.093445 3.092697 2.502698 1.779807 0.000000 4.862035 6.241253 4.183972 4.867993 2.102989 2.117642 2.719553 3.865057 3.775249 4.912096 4.836111 5.564324 1.100557 3.337489 3.403443 2.496903 2.664493 3.583421 3.802127 4.494038 4.586698 2.277940 4.551265 3.739701 3.600929 4.470045 5.800407 4.721411 4.636127 5.691975 6.429071 6.119419 0.000000 5.607244 7.384314 3.229671 4.439479 2.084051 2.147766 3.440474 4.459627 4.388275 5.823878 5.765812 6.431129 1.107197 2.540713 2.900266 3.145406 3.323963 4.452970 4.693611 5.546322 5.650009 3.551914 4.759446 4.314852 4.209527 4.687964 6.606450 5.924570 5.862547 6.521609 7.435305 6.713424 1.802809 0.000000 8.862845 9.827225 2.517306 5.290949 2.111994 3.991253 2.658580 2.873915 3.018011 4.213511 4.313103 4.461134 3.357067 1.098431 3.807016 5.345839 6.254905 6.030031 7.565420 7.380699 8.061711 3.708535 2.270495 3.323309 3.543550 2.456963 4.739469 4.970954 5.057835 4.893902 5.562739 4.162387 4.197197 3.610029 0.000000 7.994580 9.509138 2.496340 5.130499 2.110303 3.597294 3.425839 3.885055 4.197697 5.405647 5.633136 5.932650 2.720672 1.100756 3.567714 4.977967 5.560485 6.016605 6.949624 7.316610 7.724369 4.174155 3.593220 3.886417 4.420438 3.940555 5.954125 5.933299 6.148384 6.308136 7.031474 5.822641 3.645017 2.399426 1.812836 0.000000 2.876126 4.980280 5.147610 4.583600 4.296882 2.696565 5.109544 6.389585 5.788374 7.400284 6.883305 7.881277 2.858234 5.107761 3.787133 2.186184 1.093800 3.446048 2.166735 3.914023 3.430158 4.653560 6.994926 6.272855 5.205995 6.425842 8.330777 7.134925 6.569904 7.536496 8.700933 8.435435 2.552685 2.798771 6.147506 5.165100 0.000000 5.724802 4.951526 4.497817 3.025182 4.482057 2.728302 4.287776 5.778159 3.648334 6.191651 4.271872 5.767633 3.964468 5.168017 2.979455 2.180104 3.439848 1.092528 3.913686 2.170269 3.435928 4.032903 6.284671 6.388076 2.588156 4.315570 7.293540 6.080896 3.998385 4.340733 6.376963 6.277567 4.067694 4.825717 5.711117 5.986600 4.351952 0.000000 4.982969 2.889687 6.901507 4.969189 6.522107 4.663728 6.227487 7.629682 5.791799 7.795841 6.006269 7.447840 5.745590 7.439432 5.214843 3.440139 3.914563 2.175153 3.426049 1.093719 2.168734 5.609514 8.342684 8.096192 4.862242 6.629470 8.886874 7.371379 5.341301 6.059614 7.805609 8.171773 5.441704 6.538636 8.054106 8.167636 5.007548 2.506873 0.000000 0.3037788 0.1225024 0.1077109 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= 256 257 258 259 259 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 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= 15931 NPrTT= 76736 LenC2= 13382 LenP2D= 40622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.36D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 260 261 261 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2406.47760897846 -2406.52098023667 -0.043371258213 -2406.76143603393 -0.240455797257 -2406.75086002627 0.010576007655 -2406.80730517915 -0.056445152876 -2406.82496853155 -0.017663352402 -2406.82550342123 -0.000534889680 -2406.82559764973 -0.000094228495 -2406.82560604974 -0.000008400008 -2406.82555762635 0.000048423383 -2406.82555749787 0.000000128480 -2406.82555787522 -0.000000377348 -2406.82555821687 -0.000000341645 -2406.82555826495 -0.000000048087 -2406.82555827041 -0.000000005453 -2406.82555827049 -0.000000000084 -2406.82555827049 0.000000000002 -2406.82555827051 -0.000000000022 -2406.82555827 18 2.399586364379e+03 -1.014698903667e+04 3.108579799654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45523505e+00 1.25604449e+00 1.01063829e+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 31 32 33 34 35 36 37 38 39 17 17 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.024716020 0.016879288 0.038684065 -0.033381684 0.033558205 -0.013711106 0.004909550 -0.039337688 -0.006046116 -0.034965691 -0.020309935 -0.027928082 0.004341968 0.005263509 0.020160666 0.000937180 0.027704733 0.008924974 -0.008292909 -0.004296254 -0.009089390 0.000661770 -0.003792479 0.000852895 -0.002497026 0.000840540 0.001251873 0.008435757 -0.001732720 -0.002499375 -0.001427998 0.009508268 0.000018381 0.005493840 0.004883693 -0.001028336 0.000346683 0.000510042 -0.006641049 0.019672229 0.015023897 0.000123214 0.006047188 0.013761610 0.013011134 0.008610605 -0.011201921 0.005072524 0.005242267 -0.003827964 -0.002179291 0.006213031 -0.003856540 -0.005837208 0.016286268 -0.010471584 -0.019209206 0.002055641 -0.000318547 -0.007248522 0.019622657 -0.019760228 0.003269568 0.001072436 0.000854442 -0.000758870 -0.002200698 0.001632304 0.001478336 0.002537715 0.002013038 0.001577088 0.003940768 0.003052297 0.000231310 0.001466356 -0.002590148 0.000712371 0.000110559 -0.000392300 -0.000132958 -0.000755489 0.000380412 0.001922207 0.000692902 -0.001220799 0.001562157 -0.000382495 0.000178873 -0.000032355 0.000657716 0.000507498 0.000513471 -0.001307735 -0.000943748 -0.000878692 -0.001732260 -0.016889167 -0.003631515 0.004449223 -0.000904691 -0.001488143 -0.010658367 0.002105341 0.002904437 -0.001063005 0.002958892 0.002963125 0.000263259 -0.001060861 0.001733993 -0.000139893 0.000097587 0.001756817 -0.000546296 0.001193102 -0.000384390 0.039337688 0.010984666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2406.86236944419 -2406.86238438330 -0.000014939108 -2406.86238425472 0.000000128582 -2406.86238444558 -0.000000190868 -2406.86238448448 -0.000000038891 -2406.86238448972 -0.000000005241 -2406.86238449027 -0.000000000558 -2406.86238449022 0.000000000059 -2406.86238449018 0.000000000039 -2406.86238449 9 2.398592101139e+03 -1.015307965675e+04 3.112124898361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.719771 -100.718284 -88.097289 -88.040245 -14.066529 -14.036859 -10.006633 -9.994132 -9.991487 -9.988550 -9.979007 -9.972835 -9.953187 -9.942395 -9.939909 -9.935614 -9.906784 -9.904425 -9.902970 -9.902818 -9.900758 -9.198685 -9.197192 -7.697930 -7.642192 -7.024828 -7.023332 -7.010626 -7.010033 -7.009153 -7.008524 -5.721033 -5.715719 -5.708253 -5.665746 -5.658507 -5.653188 -0.923304 -0.875048 -0.841951 -0.789668 -0.778436 -0.763506 -0.741472 -0.700736 -0.695881 -0.687531 -0.681591 -0.657220 -0.644647 -0.598290 -0.585038 -0.581266 -0.560373 -0.545308 -0.516123 -0.508920 -0.490450 -0.472650 -0.465247 -0.451997 -0.448080 -0.427835 -0.423856 -0.420384 -0.408523 -0.404804 -0.401505 -0.390486 -0.381743 -0.374342 -0.370145 -0.365424 -0.355770 -0.350834 -0.345786 -0.331964 -0.328118 -0.317793 -0.312922 -0.309390 -0.308553 -0.306307 -0.291622 -0.289632 -0.281726 -0.275850 -0.272957 -0.250345 -0.242019 -0.221215 -0.204713 -0.193519 -0.179878 -0.081817 -0.067520 -0.054167 -0.051166 -0.022926 -0.003407 0.007677 0.048402 0.055233 0.065677 0.072141 0.077120 0.079372 0.085402 0.091431 0.099308 0.109819 0.110575 0.114089 0.123246 0.129108 0.131661 0.140456 0.145469 0.156432 0.160857 0.163950 0.169008 0.174781 0.179654 0.184590 0.190401 0.198369 0.201582 0.206336 0.207975 0.216634 0.220073 0.224582 0.230305 0.234050 0.254482 0.261693 0.264738 0.272795 0.281880 0.284265 0.287802 0.295271 0.305945 0.318754 0.320675 0.328294 0.330839 0.334758 0.338562 0.344979 0.348475 0.358261 0.363756 0.365521 0.371044 0.373276 0.378740 0.382738 0.385933 0.405519 0.408312 0.418442 0.421941 0.429105 0.442125 0.446980 0.447843 0.457746 0.476841 0.483294 0.487444 0.493800 0.499057 0.502927 0.519389 0.522182 0.531561 0.539504 0.559025 0.581831 0.584452 0.600786 0.610967 0.623302 0.633870 0.641093 0.646122 0.652699 0.667982 0.686825 0.697701 0.702633 0.710904 0.723901 0.735944 0.744777 0.754720 0.776885 0.802470 0.835379 0.839178 0.854126 0.857906 0.866187 0.898107 0.900624 0.908311 0.926990 0.932153 0.944245 0.957942 0.963532 0.994450 1.005560 1.008512 1.021439 1.033341 1.060320 1.067293 1.087928 1.097605 1.106046 1.112730 1.120811 1.147253 1.162761 1.171878 1.183808 1.186784 1.214483 1.244607 1.304761 1.305714 1.340020 1.364543 1.419771 1.430015 1.458985 1.496748 1.539782 5.123278 5.142948 5.150744 5.193975 5.202263 5.222897 5.843212 5.846437 5.879734 5.885231 5.908442 5.944554 7.361381 7.484117 8.736636 8.895551 22.248759 22.427233 22.440361 22.503229 22.521969 22.545900 22.561916 22.591927 22.598219 22.613980 22.657362 22.661479 22.669862 22.683754 22.753116 31.501801 31.518740 191.587934 191.743733 217.632258 217.808811 137.016858 137.016871 121.095979 121.096060 22.045960 22.047323 15.958836 15.958022 15.955774 15.955880 15.956492 15.957600 15.959790 15.953572 15.954688 15.954402 15.957241 15.958322 15.957477 15.957689 15.958439 21.398264 21.398256 18.393190 18.391275 20.478745 20.478732 20.497811 20.498132 20.497798 20.498177 17.453505 17.461728 17.472160 17.450046 17.463311 17.469360 1.778119 1.865483 1.988878 2.756597 2.072644 1.376306 1.916097 1.903248 1.620430 1.927808 1.401768 1.986110 2.017161 1.792280 1.697872 1.640023 1.370811 1.623292 1.409849 1.271211 1.456388 1.222678 1.441380 1.607775 1.511541 1.022511 1.591274 1.536824 1.514295 1.166544 1.021884 1.164553 1.217550 1.553197 1.399096 1.654447 1.470618 1.402719 1.188010 1.460139 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-1.65541 -0.25343 0.78616 1.82126 2.36574 -0.26915 0.77344 -0.02224 0.01366 -0.03777 -0.03282 0.06170 0.02602 0.03232 -0.04112 -0.00746 0.00437 0.03560 -0.06830 -0.09390 -0.12165 0.09717 -0.22775 0.13612 -0.05951 -0.02036 0.00057 0.02748 0.00710 -0.14660 0.07279 0.03027 -0.03413 -0.05567 0.00491 0.02837 0.03614 0.00569 0.09639 -0.05346 0.04598 -0.02419 0.01936 -0.04854 0.02611 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22400 0.97485 1.00986 1.09298 0.92312 1.79527 1.80342 1.78860 0.22801 0.22718 0.22850 0.82691 0.93294 0.74255 0.81932 0.95761 0.69249 0.74384 1.22401 0.97480 1.00997 1.09302 0.92060 1.79404 1.78983 1.80345 0.22810 0.22840 0.22715 0.81132 0.75827 0.93366 0.79471 0.71151 0.95366 0.74113 1.22721 0.97945 1.00660 1.09077 0.84508 1.79316 1.80048 1.79959 0.21185 0.21079 0.21097 0.62959 0.72177 0.71076 0.43865 0.68089 0.63302 0.74105 1.22734 0.97771 1.00892 1.07107 0.88118 1.79701 1.80342 1.79524 0.21212 0.21089 0.21228 0.66825 0.75151 0.64727 0.57630 0.81430 0.52482 1.15922 0.83105 0.81889 0.70895 0.95465 0.92957 1.17978 0.08070 0.01672 0.36836 1.15921 0.83101 0.81705 0.72506 1.04638 1.03360 0.98812 0.23160 0.17696 0.07343 1.17441 0.81408 0.73178 0.57441 0.87757 0.80163 0.89248 0.02791 0.03922 0.06674 1.17430 0.81418 0.72341 0.63116 0.85948 0.88247 0.91517 0.08292 0.13346 0.20709 1.17429 0.81417 0.72272 0.63602 0.91863 0.88626 0.85752 0.20078 0.10235 0.08970 1.17430 0.81426 0.72260 0.62703 0.90955 0.87259 0.87177 0.18017 0.12869 0.09084 1.17430 0.81423 0.72169 0.63448 0.86438 0.87396 0.91609 0.08470 0.13376 0.18733 1.17430 0.81429 0.72303 0.62582 0.87380 0.91979 0.86064 0.11936 0.19247 0.08538 1.17439 0.81409 0.73917 0.68047 0.78582 0.99966 0.81660 0.05949 0.25420 0.10702 1.17441 0.81414 0.72548 0.79695 0.90680 0.85200 0.83700 0.24321 0.13873 0.19861 1.17463 0.81407 0.76963 0.69056 0.84846 0.78901 0.85808 0.22985 0.28607 0.20318 1.17438 0.81405 0.76285 0.32534 0.82672 0.82669 0.91529 -0.02858 -0.06737 -0.04118 1.17433 0.81402 0.75018 0.53573 0.83929 0.88714 0.90558 0.08249 0.13218 0.20417 1.17439 0.81403 0.75806 0.52010 0.85672 0.85363 0.90239 0.19892 0.05773 0.18691 1.17444 0.81393 0.74008 0.68612 0.83386 0.91370 0.80124 0.10914 0.00601 -0.02388 1.17438 0.81407 0.75411 0.52626 0.83606 0.89895 0.88181 0.06730 0.14889 0.08892 1.17444 0.81396 0.74142 0.68375 0.82732 0.80708 0.91518 0.11967 0.00931 0.03617 0.51683 0.28965 0.51380 0.29985 0.51339 0.26905 0.51615 0.25760 0.51309 0.27535 0.51455 0.27988 0.51319 0.29128 0.51310 0.29247 0.51409 0.27759 0.51470 0.27979 0.51305 0.29354 0.51504 0.22579 0.51311 0.22634 0.51262 0.21943 0.51306 0.19772 0.51006 0.22233 0.51072 0.21482 0.50992 0.22886 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 Cl S S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.011473 -0.000324 0.268244 0.079298 -0.047903 -0.082429 -0.000243 -0.423647 -0.402449 -0.391796 -0.404922 -0.388878 -0.430908 -0.687320 -0.663539 0.491813 -0.325127 -0.322872 -0.054648 -0.190761 -0.128299 0.193518 0.186348 0.217559 0.226244 0.211563 0.205565 0.195533 0.194427 0.208321 0.205511 0.193405 0.259167 0.260558 0.267951 0.289225 0.267613 0.274462 0.261213 0.00000 2.27360660e+00 5.65888928e-01 1.17536097e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7789 1.4383 2.9875 6.6626 -155.7620 -159.1482 -159.7618 0.7647 0.6907 -15.5842 2.4620 -0.9242 -1.5378 0.7647 0.6907 -15.5842 138.8120 -87.6573 2.4299 43.4720 -57.1674 -17.5128 20.6265 -13.2929 10.2143 18.5093 -8253.0952 -3594.0140 -1951.4301 956.9686 495.2732 878.7865 -513.4163 452.5543 -472.5422 -1966.2107 -1718.0924 -937.1669 -175.4108 183.1350 306.6325 0 -2406.8623845 4.001E-9 2.17E-5 1.8304362,-0.6871504,-1.1432858,0.5685727,0.5135183,-11.5864763 C01 [X(C15H18Cl2N2S2)] 2.2736066 0.5658889 1.175361 @ 0.000021739 -0.000012555 -0.000001525 0.000013002 -0.000036170 0.000009271 -0.000019688 0.000041726 0.000018291 -0.000027800 0.000007155 0.000030886 0.000069689 0.000022223 -0.000002398 -0.000004320 0.000050004 0.000075172 -0.000000004 -0.000028251 -0.000001842 -0.000011211 0.000018103 -0.000010480 0.000019908 0.000022527 -0.000032241 0.000007341 0.000011590 -0.000016380 -0.000016000 -0.000002808 0.000004564 -0.000014147 0.000009170 -0.000019510 -0.000021324 -0.000009919 -0.000000949 -0.000009967 0.000015051 0.000036299 0.000036294 -0.000070951 -0.000071414 -0.000005950 -0.000043351 0.000023366 0.000004971 -0.000003027 -0.000010334 -0.000014200 0.000005035 0.000004148 -0.000024480 -0.000014830 0.000055307 0.000013117 -0.000024902 -0.000010092 -0.000035700 0.000037295 0.000013975 -0.000000215 0.000012297 -0.000015241 0.000002302 -0.000001908 -0.000012717 0.000004049 0.000002565 -0.000011412 -0.000005396 -0.000007329 0.000011992 -0.000009912 0.000006100 -0.000002482 0.000004225 0.000017308 -0.000017024 0.000002777 0.000010061 -0.000010796 -0.000006013 0.000007706 -0.000011081 -0.000005634 0.000003010 -0.000010524 -0.000012320 0.000009688 -0.000019347 -0.000001827 0.000006804 -0.000012440 0.000011230 -0.000009822 0.000019397 0.000014053 0.000001327 -0.000002540 0.000021983 0.000009579 -0.000011882 0.000008556 -0.000017557 -0.000002396 0.000011790 -0.000013766 0.000009344 -0.000004503 -0.000018850 -0.000004121 -0.000016416 -0.000010332 0.000009157 343.2098999999998 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,2,1,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39ClClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s1s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000211677 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H18Cl2N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 343.2098999999998 0 1 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,2,1,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39ClClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s1s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24022.inp" -scrdir="/scratch/" chk=000211677-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 000211677 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 35 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000248 0.000070 0.089993 0.027057 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.645086e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2235.5002891385 278 624 278 94 94 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 0 343.2098999999998 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,2,1,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39ClClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s1s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.296145 0.000000 7.886262 8.730922 0.000000 6.662541 6.845273 2.993379 0.000000 6.875220 7.954635 2.869229 4.733015 0.000000 5.229276 6.079435 2.787689 2.751745 2.493483 0.000000 7.339157 7.899040 3.768536 5.319028 1.497350 3.217159 0.000000 8.566303 9.222961 4.797614 6.759727 2.504181 4.696301 1.549412 0.000000 7.931610 7.945160 3.606669 4.795524 2.573167 3.441860 1.554819 2.552893 0.000000 9.264796 9.489982 6.014710 7.669730 3.877722 5.731683 2.557768 1.548097 2.986543 0.000000 8.675844 8.249061 5.116682 6.011836 3.919075 4.755968 2.555840 2.980572 1.548325 2.547969 0.000000 9.733848 9.520552 5.924357 7.321844 4.410832 5.862663 2.997684 2.558539 2.559848 1.547054 1.546257 0.000000 5.516733 6.848404 3.115128 4.158594 1.444918 1.530692 2.528278 3.757542 3.423502 4.989321 4.738791 5.498619 0.000000 7.875492 9.024865 2.000610 4.626722 1.432301 3.087189 2.539365 3.183547 3.120001 4.621620 4.577011 4.973130 2.393429 0.000000 6.307860 6.952076 1.835038 1.702908 3.050471 1.389016 3.808053 5.217847 3.616758 6.278165 5.026799 6.169384 2.552910 3.026531 0.000000 4.099759 4.637461 4.150103 3.141666 3.649397 1.443969 4.045354 5.553073 4.191799 6.354058 5.203175 6.446936 2.528686 4.478599 2.473297 0.000000 2.773089 4.125041 5.168570 4.193554 4.380468 2.463894 4.926805 6.317564 5.378965 7.161816 6.344835 7.476592 3.025171 5.287738 3.580419 1.414828 0.000000 4.632368 4.100019 4.822156 3.300429 4.497880 2.492995 4.480761 5.993793 4.207036 6.501639 4.900802 6.314272 3.672743 5.332258 3.126475 1.417844 2.449277 0.000000 1.811544 2.813808 6.489615 5.129967 5.639244 3.757165 5.974825 7.336011 6.343555 7.988860 7.083571 8.262665 4.345898 6.637598 4.807834 2.446015 1.410250 2.821204 0.000000 4.123873 2.781417 6.213927 4.424253 5.731462 3.773526 5.617361 7.064346 5.392025 7.411044 5.835518 7.237358 4.817409 6.671816 4.476052 2.445409 2.820901 1.406455 2.439475 0.000000 2.814407 1.808744 6.937895 5.231117 6.220057 4.271247 6.277315 7.673855 6.355194 8.106752 6.867298 8.161187 5.094742 7.238897 5.174649 2.829030 2.445760 2.446536 1.408502 1.413348 0.000000 6.575896 7.062168 4.512142 5.561596 2.083906 3.212801 1.110592 2.161415 2.167213 2.780570 2.777651 3.344297 2.544169 3.405652 4.127244 3.663354 4.382620 4.039411 5.264373 4.988491 5.532408 0.000000 9.364607 10.077511 4.541380 6.859589 2.782733 5.083240 2.186394 1.110008 2.828521 2.177994 3.390593 2.834344 4.199982 2.927248 5.341281 6.131356 6.979862 6.604439 8.098808 7.781715 8.461297 3.084503 0.000000 8.396671 9.380113 5.291192 7.306466 2.689863 4.991800 2.178570 1.105969 3.507082 2.199615 3.983577 3.522254 3.783289 3.459261 5.676142 5.812936 6.351766 6.432669 7.363564 7.437732 7.859705 2.488628 1.781668 0.000000 7.275641 7.128183 3.325148 3.854909 2.816890 2.769673 2.198083 3.514797 1.104916 3.991575 2.190183 3.516695 3.220636 3.374219 2.873298 3.368867 4.673724 3.233548 5.595258 4.468965 5.517415 2.510892 3.836871 4.349889 0.000000 8.762094 8.872828 3.196690 4.843442 2.845656 3.900742 2.189066 2.828782 1.108248 3.394567 2.181624 2.836808 3.889842 2.854198 3.717548 4.877449 6.106027 4.966154 7.172998 6.236051 7.234783 3.087138 2.652326 3.831138 1.774966 0.000000 10.203029 10.521683 6.802978 8.668629 4.681844 6.725862 3.513751 2.184982 3.989429 1.106698 3.511915 2.194535 5.869271 5.279473 7.240580 7.404991 8.162709 7.600682 9.001821 8.503520 9.163018 3.790183 2.492637 2.536179 5.037287 4.218344 0.000000 8.712701 8.855623 6.549897 7.895988 4.176859 5.780497 2.836125 2.181456 3.404021 1.109758 2.830959 2.180364 5.038312 5.180891 6.528803 6.172203 6.846753 6.265710 7.520265 7.004832 7.597398 2.602254 3.091529 2.508617 4.233161 4.080523 1.777818 0.000000 8.052394 7.443812 5.695936 6.216159 4.214673 4.765097 2.831927 3.394362 2.183662 2.829393 1.110156 2.179707 4.776571 5.137484 5.275619 4.917680 5.943613 4.492213 6.502042 5.220650 6.189935 2.596173 4.074131 4.218619 2.506261 3.095271 3.841480 2.660118 0.000000 9.275917 8.546543 5.405823 6.031544 4.743166 5.268748 3.513290 3.985323 2.183771 3.511181 1.106636 2.192319 5.505211 5.216116 5.316063 5.665714 6.911928 5.153199 7.596355 6.050671 7.226057 3.787480 4.216882 5.031413 2.517267 2.498214 4.358870 3.841219 1.777953 0.000000 10.343169 9.876200 6.977808 8.185478 5.454374 6.781195 3.998485 3.517736 3.519616 2.190660 2.191312 1.106796 6.468146 6.075435 7.126409 7.220971 8.225792 6.940193 8.883697 7.719716 8.659283 4.159245 3.843405 4.364336 4.357510 3.846419 2.540422 2.497736 2.499080 2.538371 0.000000 10.488225 10.363606 5.767153 7.439947 4.638864 6.222154 3.416552 2.842412 2.840400 2.181588 2.180299 1.109613 5.871366 4.880622 6.313996 6.986560 8.088318 6.911384 8.982970 7.947966 8.925963 4.040883 2.667432 3.854010 3.843017 2.667337 2.504577 3.093446 3.092697 2.502697 1.779808 0.000000 4.862034 6.241253 4.183972 4.867992 2.102990 2.117642 2.719553 3.865057 3.775248 4.912096 4.836110 5.564325 1.100557 3.337490 3.403443 2.496902 2.664493 3.583420 3.802126 4.494036 4.586698 2.277940 4.551265 3.739702 3.600929 4.470045 5.800407 4.721411 4.636126 5.691975 6.429071 6.119419 0.000000 5.607243 7.384315 3.229672 4.439479 2.084052 2.147766 3.440475 4.459627 4.388276 5.823879 5.765812 6.431130 1.107197 2.540714 2.900266 3.145406 3.323964 4.452970 4.693610 5.546321 5.650009 3.551915 4.759446 4.314852 4.209527 4.687964 6.606450 5.924570 5.862548 6.521609 7.435306 6.713424 1.802809 0.000000 8.862845 9.827225 2.517307 5.290949 2.111994 3.991254 2.658580 2.873915 3.018011 4.213511 4.313103 4.461134 3.357068 1.098431 3.807016 5.345840 6.254906 6.030031 7.565420 7.380699 8.061712 3.708536 2.270495 3.323309 3.543550 2.456963 4.739469 4.970954 5.057835 4.893902 5.562739 4.162387 4.197197 3.610030 0.000000 7.994579 9.509138 2.496341 5.130499 2.110304 3.597294 3.425839 3.885054 4.197697 5.405647 5.633136 5.932651 2.720672 1.100756 3.567714 4.977967 5.560485 6.016604 6.949624 7.316610 7.724369 4.174156 3.593220 3.886417 4.420438 3.940555 5.954126 5.933299 6.148385 6.308136 7.031475 5.822641 3.645017 2.399426 1.812837 0.000000 2.876125 4.980280 5.147610 4.583600 4.296882 2.696565 5.109544 6.389584 5.788374 7.400284 6.883305 7.881277 2.858234 5.107761 3.787134 2.186185 1.093801 3.446048 2.166735 3.914022 3.430158 4.653560 6.994926 6.272855 5.205994 6.425842 8.330777 7.134925 6.569904 7.536496 8.700934 8.435434 2.552684 2.798771 6.147506 5.165100 0.000000 5.724802 4.951527 4.497818 3.025182 4.482057 2.728302 4.287776 5.778158 3.648334 6.191651 4.271871 5.767632 3.964468 5.168017 2.979455 2.180105 3.439849 1.092528 3.913686 2.170269 3.435928 4.032903 6.284671 6.388076 2.588155 4.315570 7.293540 6.080895 3.998384 4.340732 6.376963 6.277566 4.067694 4.825717 5.711117 5.986600 4.351953 0.000000 4.982969 2.889688 6.901507 4.969188 6.522107 4.663728 6.227487 7.629681 5.791798 7.795841 6.006269 7.447840 5.745589 7.439432 5.214842 3.440138 3.914563 2.175153 3.426048 1.093719 2.168734 5.609515 8.342684 8.096193 4.862242 6.629470 8.886875 7.371379 5.341301 6.059614 7.805609 8.171773 5.441703 6.538636 8.054106 8.167636 5.007548 2.506873 0.000000 C15H18Cl2N2S2 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 0 343.2098999999998 AuxInfo=1/0/N:12,10,11,8,9,18,20,17,13,14,7,16,21,19,15,2,1,5,6,4,3/E:(2,3)(4,5)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,20.1/rA:39ClClSS1NNCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s8;s9;s10s11;s5s6;s3s5;s3s4s6;s6;s16;s16;s1s17;s18;s2s19s20;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3037788 0.1225024 0.1077109 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= 15931 NPrTT= 76736 LenC2= 13382 LenP2D= 40622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.36D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 260 261 261 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2406.53236585172 -2406.54194167423 -0.009575822505 -2406.75745790899 -0.215516234762 -2406.74210145750 0.015356451489 -2406.82856400268 -0.086462545174 -2406.86028216295 -0.031718160270 -2406.86139087211 -0.001108709164 -2406.86176186292 -0.000370990810 -2406.86179779496 -0.000035932040 -2406.86180434506 -0.000006550099 -2406.86221071056 -0.000406365503 -2406.86221137943 -0.000000668866 -2406.86221089402 0.000000485408 -2406.86221156066 -0.000000666638 -2406.86221158658 -0.000000025919 -2406.86221158937 -0.000000002792 -2406.86221158968 -0.000000000313 -2406.86221158972 -0.000000000036 -2406.86221158974 -0.000000000023 -2406.86221159 19 2.398592928577e+03 -1.015308037117e+04 3.112124941867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115323. IVT= 254272 IEndB= 254272 NGot= 939524096 MDV= 187267454 LenX= 187267454 LenY= 187189729 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= 38781 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= 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872727. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 5.64D+02 8.90D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 1.67D+02 3.24D+00. 117 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 1.49D+00 1.27D-01. 117 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 1.96D-03 3.93D-03. 81 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 5.04D-07 5.17D-05. 10 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 5.16D-11 4.42D-07. 3 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 7.52D-15 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 562 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.621 -26.133 201.022 -12.393 -9.079 205.412 522.546 -68.025 361.330 -47.294 -53.171 441.804 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4415.600S 2017-11-19T10:00:42.000+01:00 -100.71978 -100.71828 -88.09728 -88.04024 -14.06653 -14.03686 -10.00663 -9.99414 -9.99149 -9.98855 -9.97901 -9.97283 -9.95317 -9.94241 -9.93992 -9.93561 -9.90677 -9.90440 -9.90295 -9.90280 -9.90074 -9.19869 -9.19719 -7.69793 -7.64219 -7.02483 -7.02333 -7.01064 -7.01004 -7.00915 -7.00852 -5.72103 -5.71572 -5.70825 -5.66574 -5.65850 -5.65318 -0.92331 -0.87505 -0.84196 -0.78967 -0.77844 -0.76347 -0.74147 -0.70074 -0.69588 -0.68753 -0.68160 -0.65722 -0.64465 -0.59829 -0.58504 -0.58127 -0.56037 -0.54531 -0.51613 -0.50892 -0.49045 -0.47264 -0.46524 -0.45200 -0.44808 -0.42779 -0.42386 -0.42038 -0.40852 -0.40480 -0.40151 -0.39049 -0.38174 -0.37435 -0.37015 -0.36543 -0.35577 -0.35084 -0.34580 -0.33197 -0.32812 -0.31780 -0.31293 -0.30939 -0.30855 -0.30630 -0.29163 -0.28963 -0.28173 -0.27585 -0.27296 -0.25035 -0.24202 -0.22121 -0.20472 -0.19352 -0.17988 -0.08182 -0.06752 -0.05418 -0.05117 -0.02293 -0.00341 0.00768 0.04839 0.05523 0.06570 0.07214 0.07712 0.07939 0.08541 0.09144 0.09930 0.10982 0.11058 0.11409 0.12326 0.12911 0.13167 0.14045 0.14547 0.15643 0.16085 0.16394 0.16901 0.17479 0.17966 0.18460 0.19040 0.19837 0.20156 0.20633 0.20798 0.21664 0.22005 0.22456 0.23026 0.23406 0.25448 0.26170 0.26474 0.27278 0.28187 0.28426 0.28781 0.29528 0.30596 0.31873 0.32069 0.32829 0.33082 0.33475 0.33856 0.34500 0.34848 0.35828 0.36374 0.36553 0.37105 0.37327 0.37874 0.38274 0.38593 0.40550 0.40836 0.41845 0.42197 0.42911 0.44213 0.44699 0.44784 0.45778 0.47685 0.48331 0.48746 0.49381 0.49908 0.50294 0.51941 0.52218 0.53158 0.53952 0.55904 0.58185 0.58444 0.60078 0.61098 0.62331 0.63386 0.64112 0.64613 0.65275 0.66801 0.68684 0.69770 0.70273 0.71094 0.72390 0.73593 0.74481 0.75471 0.77686 0.80252 0.83539 0.83919 0.85416 0.85790 0.86618 0.89811 0.90067 0.90831 0.92699 0.93217 0.94426 0.95796 0.96354 0.99443 1.00556 1.00851 1.02144 1.03332 1.06028 1.06729 1.08793 1.09759 1.10606 1.11274 1.12081 1.14727 1.16274 1.17188 1.18381 1.18677 1.21449 1.24461 1.30475 1.30571 1.34002 1.36454 1.41978 1.43001 1.45898 1.49674 1.53978 5.12331 5.14297 5.15078 5.19400 5.20225 5.22288 5.84323 5.84648 5.87978 5.88523 5.90844 5.94457 7.36138 7.48411 8.73665 8.89556 22.24875 22.42723 22.44038 22.50323 22.52197 22.54589 22.56192 22.59194 22.59823 22.61398 22.65738 22.66148 22.66986 22.68377 22.75311 31.50180 31.51874 191.58794 191.74374 217.63226 217.80881 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 Cl S S N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.011478 -0.000347 0.268266 0.079147 -0.047867 -0.082458 0.000503 -0.423926 -0.402474 -0.391696 -0.405014 -0.388758 -0.431118 -0.687398 -0.663327 0.492042 -0.324937 -0.323089 -0.054676 -0.190833 -0.128302 0.193365 0.186316 0.217565 0.226254 0.211496 0.205556 0.195467 0.194388 0.208316 0.205483 0.193346 0.259199 0.260572 0.267948 0.289228 0.267565 0.274435 0.261243 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl S S N N C C C C C C C C C C C C C C C -0.011478 -0.000347 0.268266 0.079147 -0.047867 -0.082458 0.193868 -0.020045 0.035275 0.009327 -0.002311 0.010072 0.088653 -0.130221 -0.663327 0.492042 -0.057371 -0.048655 -0.054676 0.070410 -0.128302 0.00000 -1.73560067e+00 -1.69399628e+00 9.94806007e-01 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