Gaussian 09 GINC-KIMIK2029 CBGUSER 000250776 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 290.2330999999998 0 1 AuxInfo=1/0/N:20,21,16,17,12,14,8,10,18,19,13,9,15,11,7,5,6,4,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:42SO1O1O1NNNCC3CC3CC3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s7;s6;s2s5s6;s8;s1s9;s10;s3s6s13;s12;s14;s1;s4s7s18;s16;s17;s8;s8;s10;s10;s12;s12;s14;s14;s16;s16;s17;s17;s7;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5818.inp" -scrdir="/scratch/" chk=000250776.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 000250776 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 32 16 16 16 14 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 0 2 2 2 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 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 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 R42 R43 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 13 14 14 14 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 13 18 11 15 19 8 9 11 10 11 15 9 19 34 12 22 23 13 14 24 25 16 26 27 15 17 28 29 20 30 31 21 32 33 19 35 36 37 38 39 40 41 42 1.7291 1.8078 1.2148 1.2088 1.2083 1.4962 1.4045 1.4559 1.5013 1.4043 1.4568 1.4075 1.4457 1.031 1.5339 1.1113 1.1219 1.3769 1.534 1.1135 1.1165 1.5346 1.1066 1.1109 1.442 1.5345 1.1084 1.1084 1.5259 1.1091 1.1079 1.5266 1.1085 1.1082 1.4916 1.111 1.1141 1.0963 1.0968 1.0968 1.0962 1.096 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A77 A78 A79 13 8 8 9 10 10 11 9 9 19 5 5 5 12 12 22 5 5 7 6 6 6 14 14 24 2 2 5 8 8 8 16 16 26 1 1 9 10 10 10 17 17 28 3 3 6 12 12 12 20 20 30 14 14 14 21 21 32 1 1 1 19 19 35 4 4 7 16 16 16 37 37 38 17 17 17 40 40 41 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 9 11 11 11 15 15 19 34 34 12 22 23 22 23 23 7 13 13 14 24 25 24 25 25 5 6 6 16 26 27 26 27 27 9 15 15 17 28 29 28 29 29 6 13 13 20 30 31 30 31 31 21 32 33 32 33 33 19 35 36 35 36 36 7 18 18 37 38 39 38 39 39 40 41 42 41 42 42 99.4089 122.4012 116.5524 120.9626 116.8823 118.5402 124.5051 125.114 119.2121 115.6006 111.4099 109.3319 107.8231 112.1826 109.7657 106.1014 118.9395 119.7124 121.3097 110.8575 108.6861 107.5311 110.8988 110.7942 107.9528 118.5535 124.7065 116.7134 110.7154 111.5743 109.5744 110.0577 109.8053 104.9561 120.3927 115.1865 124.3182 110.6583 110.043 110.0751 109.9818 109.9298 106.0522 118.2241 128.0688 113.7067 111.3767 109.8873 110.2929 109.5634 109.6227 105.9512 111.4369 109.927 109.9819 109.6254 109.6487 106.0781 108.7735 111.8874 108.086 111.4253 110.8421 105.764 115.4746 127.169 117.3083 111.9292 111.121 111.7534 107.2493 107.3464 107.1814 111.675 111.1329 111.6369 107.3991 107.4089 107.3555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 13 13 13 9 9 9 11 11 11 8 8 11 11 8 8 9 9 11 11 11 15 15 15 10 10 15 15 10 10 11 11 19 19 34 34 9 9 34 34 5 5 5 22 22 22 23 23 23 5 5 7 7 6 6 6 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 9 9 10 10 10 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 14 14 14 32 32 32 33 33 33 1 1 35 35 36 36 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 13 13 18 18 18 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 11 11 11 11 15 15 15 15 9 9 9 9 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 19 9 15 19 35 36 12 22 23 12 22 23 7 13 7 13 2 6 2 6 14 24 25 14 24 25 2 5 2 5 3 13 3 13 5 13 5 13 4 18 4 18 16 26 27 16 26 27 16 26 27 1 15 1 15 17 28 29 17 28 29 17 28 29 20 30 31 20 30 31 20 30 31 3 6 3 6 21 32 33 21 32 33 21 32 33 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 4 7 4 7 4 7 -39.0171 144.51 56.1049 -67.4229 176.5243 -78.0926 46.4719 161.4023 98.6068 -136.8288 -21.8983 -3.59 178.6326 179.8533 2.0759 1.6799 179.8931 178.4301 -3.3568 -82.3959 39.7338 156.354 94.6511 -143.2192 -26.599 -2.7203 179.189 -179.5721 2.3371 2.9157 -176.8643 179.7192 -0.0607 -162.7377 15.0029 20.5212 -161.7382 -173.8555 8.4838 2.9906 -174.6702 173.1758 50.231 -65.5634 50.2281 -72.7166 171.489 -67.4675 169.5878 53.7933 -175.6999 0.435 6.5766 -177.2885 -177.9177 60.3266 -56.2059 61.2531 -60.5026 -177.0351 -58.6102 179.6341 63.1016 -179.8559 58.5438 -57.9019 -56.0361 -177.6364 65.9179 59.0197 -62.5805 -179.0262 -4.8634 174.8903 178.8205 -1.4257 -179.7673 58.4868 -57.9541 -57.9755 -179.7215 63.8376 58.4355 -63.3105 -179.7514 60.4902 -179.6292 -59.9534 -177.7215 -57.8408 61.8349 -61.8511 58.0295 177.7053 60.1559 -179.9366 -60.1101 -177.9236 -58.016 61.8105 -61.8501 58.0574 177.884 136.7942 -45.8562 -99.4025 77.9471 18.0923 -164.5581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 252 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 42 42 42 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= 14878 NPrTT= 74423 LenC2= 12740 LenP2D= 39305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.07D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00298 0.00311 0.00316 0.00344 0.00410 0.00416 0.00460 0.00788 0.00944 0.00989 0.01117 0.01270 0.01318 0.01360 0.01543 0.01696 0.01783 0.01884 0.02675 0.03545 0.03551 0.03595 0.03641 0.04155 0.04277 0.04460 0.04837 0.04841 0.04845 0.04872 0.05266 0.05344 0.05509 0.05526 0.05548 0.05561 0.06248 0.07567 0.08076 0.08207 0.08296 0.08313 0.09292 0.09618 0.11307 0.11432 0.12019 0.12128 0.12174 0.12180 0.12676 0.12883 0.15661 0.15989 0.16000 0.16000 0.16000 0.16009 0.16035 0.19773 0.21093 0.21891 0.21903 0.21924 0.21991 0.22141 0.22614 0.23142 0.24087 0.24527 0.24967 0.25001 0.25023 0.25071 0.25301 0.26017 0.28918 0.29014 0.29107 0.29154 0.29736 0.29766 0.30108 0.31164 0.31549 0.31945 0.32176 0.32247 0.32363 0.32478 0.32500 0.32515 0.32692 0.32703 0.32757 0.32765 0.32772 0.32797 0.32828 0.32893 0.32973 0.34039 0.34053 0.34090 0.34103 0.34118 0.34257 0.36047 0.37753 0.38291 0.40208 0.42079 0.42780 0.43275 0.46875 0.48848 0.89229 0.98772 1.00809 RFO step: Lambda=-3.40835118D-07. 1 2 0.00081657 0.00000050 0.00000045 0.00000019 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 R42 R43 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 A77 A78 A79 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 3.44166 3.57876 2.39025 2.39429 2.37993 2.81522 2.65047 2.69387 2.81559 2.65258 2.71368 2.65921 2.66473 1.93546 2.92282 2.08991 2.08328 2.61843 2.91694 2.08360 2.08461 2.92104 2.09897 2.09022 2.74809 2.92034 2.09281 2.09146 2.91668 2.09432 2.09662 2.91705 2.09543 2.09581 2.87239 2.08617 2.07593 2.09033 2.08775 2.08944 2.09050 2.08877 2.09012 1.65686 2.13521 2.02633 2.12164 2.04755 2.04711 2.18806 2.21079 2.07671 1.99322 1.98573 1.89416 1.84992 1.94966 1.89474 1.88458 2.03924 2.11088 2.13302 1.96008 1.87291 1.86156 1.92724 1.92062 1.91977 2.11032 2.14881 2.02392 1.94301 1.94526 1.89252 1.90698 1.91539 1.85863 2.12093 2.04488 2.11476 1.94564 1.90807 1.90434 1.91180 1.91251 1.88029 2.10610 2.17324 2.00354 1.96253 1.90211 1.91449 1.91220 1.91130 1.85826 1.96175 1.90741 1.90941 1.91073 1.91175 1.86000 1.93852 1.89506 1.86986 1.93815 1.89956 1.92155 2.09582 2.16784 2.01889 1.94072 1.94102 1.93734 1.88031 1.88044 1.88134 1.93755 1.94391 1.93629 1.88176 1.87988 1.88184 -0.57391 2.64452 0.96139 -1.17454 3.03381 -1.52575 0.65627 2.67675 1.61360 -2.48756 -0.46707 0.10631 -3.04610 -3.03292 0.09784 -0.05147 3.07331 3.08790 -0.07050 -1.57834 0.54271 2.59952 1.53256 -2.62958 -0.57276 -0.02440 3.13441 -3.13254 0.02627 0.00118 -3.11509 3.10933 -0.00694 -2.79046 0.36210 0.43113 -2.69949 -3.04573 0.13250 0.01915 -3.08581 -3.09984 1.04929 -0.99108 1.03128 -1.10278 3.14004 -1.04486 3.10427 1.06390 -3.13810 -0.07640 -0.00792 3.05377 -3.13212 1.03481 -1.01746 1.06138 -1.05488 -3.10715 -1.06123 3.10569 1.05342 3.13333 1.00959 -1.01855 -0.99385 -3.11758 1.13747 1.03804 -1.08569 -3.11384 -0.01927 3.09589 -3.08432 0.03084 3.13434 1.00929 -1.02109 -1.03475 3.12338 1.09300 1.02446 -1.10059 -3.13097 1.05161 -3.13609 -1.04157 -3.11359 -1.01811 1.07641 -1.08151 1.01398 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0.00048 0.00138 0.00041 0.00131 0.00013 0.00001 -0.00001 0.00005 -0.00003 -0.00002 -0.00012 -0.00013 -0.00005 0.00009 -0.00011 -0.00003 0.00000 0.00003 0.00003 0.00002 -0.00002 0.00007 -0.00002 -0.00003 -0.00001 0.00005 -0.00001 0.00001 0.00010 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00018 -0.00002 -0.00004 0.00002 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00019 0.00003 -0.00002 -0.00001 0.00013 -0.00021 0.00009 0.00009 0.00001 -0.00018 0.00013 0.00008 -0.00025 0.00008 -0.00020 0.00015 -0.00006 0.00012 -0.00006 -0.00004 0.00009 0.00000 0.00001 -0.00004 -0.00001 -0.00005 0.00011 -0.00006 -0.00002 0.00021 -0.00003 -0.00007 0.00002 -0.00012 -0.00005 0.00020 -0.00013 0.00003 0.00004 -0.00002 0.00002 -0.00007 0.00000 -0.00005 0.00003 -0.00002 -0.00005 0.00003 -0.00002 0.00005 0.00000 -0.00001 0.00003 -0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00031 -0.00024 0.00017 -0.00006 0.00019 0.00027 0.00009 0.00026 -0.00031 -0.00005 -0.00001 0.00001 0.00004 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0.00037 0.00017 0.00014 0.00015 0.00007 -0.00003 -0.00014 -0.00010 -0.00001 0.00000 -0.00013 -0.00003 -0.00016 0.00005 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00015 -0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00011 -0.00005 0.00013 -0.00008 0.00011 -0.00010 -0.00001 0.00007 0.00003 -0.00011 0.00000 0.00002 -0.00005 -0.00006 -0.00009 0.00018 -0.00007 0.00007 0.00000 -0.00004 0.00006 -0.00005 -0.00002 -0.00005 0.00011 -0.00004 -0.00002 0.00006 -0.00008 0.00008 -0.00006 0.00002 0.00007 -0.00002 -0.00010 0.00014 -0.00004 -0.00003 0.00000 -0.00002 0.00003 -0.00004 0.00007 -0.00007 0.00000 -0.00001 -0.00007 0.00005 -0.00001 0.00003 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00005 -0.00022 0.00002 -0.00010 0.00007 0.00029 0.00006 0.00000 0.00000 -0.00007 -0.00001 -0.00001 0.00006 0.00000 0.00004 0.00003 -0.00004 -0.00003 0.00002 0.00000 0.00002 -0.00022 -0.00032 0.00015 0.00045 0.00022 -0.00066 -0.00071 -0.00052 -0.00115 -0.00121 -0.00101 -0.00006 -0.00027 0.00046 0.00025 0.00031 0.00012 -0.00018 -0.00037 -0.00022 -0.00023 -0.00010 -0.00019 -0.00020 -0.00007 -0.00030 -0.00011 -0.00033 -0.00014 -0.00226 0.00068 -0.00222 0.00072 0.00011 0.00033 0.00028 0.00049 0.00147 -0.00037 0.00132 -0.00052 -0.00014 -0.00016 -0.00014 -0.00013 -0.00015 -0.00013 -0.00025 -0.00028 -0.00026 0.00027 0.00038 0.00005 0.00016 0.00004 0.00003 -0.00005 0.00001 -0.00001 -0.00008 -0.00008 -0.00010 -0.00017 0.00007 0.00005 0.00001 0.00013 0.00011 0.00007 0.00016 0.00013 0.00009 0.00234 -0.00073 0.00224 -0.00083 -0.00022 -0.00019 -0.00020 -0.00022 -0.00018 -0.00020 -0.00015 -0.00011 -0.00012 0.00018 0.00020 0.00024 0.00022 0.00024 0.00027 0.00025 0.00027 0.00031 0.00005 0.00007 0.00005 0.00001 0.00004 0.00002 0.00003 0.00005 0.00003 -0.00186 0.00007 -0.00224 -0.00031 -0.00190 0.00003 3.44203 3.57893 2.39039 2.39444 2.38001 2.81519 2.65034 2.69377 2.81558 2.65259 2.71355 2.65917 2.66456 1.93551 2.92282 2.08991 2.08329 2.61845 2.91696 2.08358 2.08460 2.92108 2.09895 2.09023 2.74807 2.92036 2.09280 2.09146 2.91671 2.09430 2.09662 2.91707 2.09543 2.09580 2.87255 2.08614 2.07589 2.09033 2.08773 2.08944 2.09051 2.08876 2.09012 1.65675 2.13516 2.02646 2.12156 2.04766 2.04702 2.18805 2.21086 2.07674 1.99311 1.98573 1.89419 1.84987 1.94960 1.89465 1.88476 2.03916 2.11095 2.13302 1.96004 1.87297 1.86151 1.92722 1.92057 1.91988 2.11028 2.14879 2.02398 1.94293 1.94534 1.89246 1.90701 1.91546 1.85861 2.12083 2.04502 2.11473 1.94561 1.90807 1.90432 1.91183 1.91247 1.88036 2.10604 2.17324 2.00353 1.96246 1.90216 1.91448 1.91223 1.91129 1.85827 1.96177 1.90738 1.90941 1.91070 1.91176 1.86002 1.93847 1.89484 1.86988 1.93804 1.89963 1.92184 2.09588 2.16784 2.01889 1.94065 1.94101 1.93734 1.88037 1.88044 1.88138 1.93758 1.94387 1.93626 1.88179 1.87988 1.88187 -0.57413 2.64420 0.96153 -1.17409 3.03403 -1.52641 0.65556 2.67624 1.61245 -2.48876 -0.46809 0.10625 -3.04638 -3.03246 0.09809 -0.05116 3.07344 3.08773 -0.07086 -1.57856 0.54248 2.59942 1.53237 -2.62978 -0.57283 -0.02470 3.13431 -3.13287 0.02613 -0.00108 -3.11441 3.10711 -0.00622 -2.79035 0.36243 0.43141 -2.69900 -3.04425 0.13213 0.02047 -3.08633 -3.09998 1.04913 -0.99122 1.03115 -1.10293 3.13991 -1.04512 3.10399 1.06364 -3.13783 -0.07602 -0.00787 3.05393 -3.13207 1.03484 -1.01751 1.06139 -1.05488 -3.10723 -1.06131 3.10560 1.05325 3.13340 1.00964 -1.01854 -0.99371 -3.11747 1.13753 1.03819 -1.08556 -3.11374 -0.01693 3.09516 -3.08208 0.03001 3.13412 1.00910 -1.02129 -1.03498 3.12319 1.09280 1.02431 -1.10070 -3.13109 1.05180 -3.13589 -1.04133 -3.11338 -1.01787 1.07668 -1.08126 1.01425 3.10880 1.04280 3.13994 -1.04688 -3.11726 -1.02012 1.07624 -1.08365 1.01350 3.10986 2.33203 -0.84596 -1.84079 1.26441 0.27753 -2.90047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000179 0.000027 0.003443 0.000817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.786573e-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 R42 R43 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 10 12 12 12 13 14 14 14 16 16 16 17 17 17 18 18 18 20 20 20 21 21 21 13 18 11 15 19 8 9 11 10 11 15 9 19 34 12 22 23 13 14 24 25 16 26 27 15 17 28 29 20 30 31 21 32 33 19 35 36 37 38 39 40 41 42 1.8212 1.8938 1.2649 1.267 1.2594 1.4898 1.4026 1.4255 1.4899 1.4037 1.436 1.4072 1.4101 1.0242 1.5467 1.1059 1.1024 1.3856 1.5436 1.1026 1.1031 1.5457 1.1107 1.1061 1.4542 1.5454 1.1075 1.1068 1.5434 1.1083 1.1095 1.5436 1.1089 1.1091 1.52 1.104 1.0985 1.1062 1.1048 1.1057 1.1062 1.1053 1.106 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 = 0.0001|-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 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 A77 A78 A79 13 8 8 9 10 10 11 9 9 19 5 5 5 12 12 22 5 5 7 6 6 6 14 14 24 2 2 5 8 8 8 16 16 26 1 1 9 10 10 10 17 17 28 3 3 6 12 12 12 20 20 30 14 14 14 21 21 32 1 1 1 19 19 35 4 4 7 16 16 16 37 37 38 17 17 17 40 40 41 1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 18 9 11 11 11 15 15 19 34 34 12 22 23 22 23 23 7 13 13 14 24 25 24 25 25 5 6 6 16 26 27 26 27 27 9 15 15 17 28 29 28 29 29 6 13 13 20 30 31 30 31 31 21 32 33 32 33 33 19 35 36 35 36 36 7 18 18 37 38 39 38 39 39 40 41 42 41 42 42 94.9313 122.3386 116.1003 121.561 117.3161 117.291 125.3667 126.6688 118.9869 114.2033 113.7738 108.5274 105.9925 111.707 108.5605 107.9783 116.8397 120.9443 122.213 112.3042 107.3099 106.6595 110.4228 110.0434 109.9948 120.9123 123.118 115.9623 111.3263 111.4553 108.4334 109.2622 109.744 106.4919 121.5203 117.1629 121.1669 111.4771 109.3244 109.1106 109.5379 109.579 107.7325 120.6709 124.5175 114.7942 112.4448 108.9831 109.6925 109.5612 109.5093 106.4703 112.4002 109.2865 109.4009 109.4768 109.5351 106.5704 111.0693 108.5789 107.1351 111.0477 108.8368 110.0965 120.0819 124.2079 115.674 111.1948 111.2124 111.0017 107.734 107.7412 107.7928 111.0135 111.3778 110.9413 107.8171 107.7094 107.8217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 13 13 13 9 9 9 11 11 11 8 8 11 11 8 8 9 9 11 11 11 15 15 15 10 10 15 15 10 10 11 11 19 19 34 34 9 9 34 34 5 5 5 22 22 22 23 23 23 5 5 7 7 6 6 6 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 1 1 9 9 10 10 10 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 14 14 14 32 32 32 33 33 33 1 1 35 35 36 1 1 1 1 1 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 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 13 13 18 18 18 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 11 11 11 11 15 15 15 15 9 9 9 9 19 19 19 19 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 19 9 15 19 35 36 12 22 23 12 22 23 7 13 7 13 2 6 2 6 14 24 25 14 24 25 2 5 2 5 3 13 3 13 5 13 5 13 4 18 4 18 16 26 27 16 26 27 16 26 27 1 15 1 15 17 28 29 17 28 29 17 28 29 20 30 31 20 30 31 20 30 31 3 6 3 6 21 32 33 21 32 33 21 32 33 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 4 7 4 7 4 -32.8825 151.5198 55.0835 -67.2962 173.8247 -87.4193 37.6015 153.3666 92.4527 -142.5265 -26.7614 6.0913 -174.5288 -173.7738 5.606 -2.9492 176.0878 176.9239 -4.0391 -90.4322 31.0949 148.9417 87.8093 -150.6636 -32.8168 -1.3977 179.5887 -179.4813 1.5052 0.0675 -178.4813 178.1515 -0.3974 -159.8817 20.747 24.7019 -154.6695 -174.5073 7.5916 1.0973 -176.8038 -177.6078 60.1198 -56.7846 59.0879 -63.1845 179.9111 -59.8662 177.8614 60.957 -179.7999 -4.3777 -0.4539 174.9683 -179.457 59.2903 -58.2963 60.8128 -60.4399 -178.0264 -60.8041 177.9432 60.3566 179.5265 57.8455 -58.3584 -56.9432 -178.6241 65.172 59.4753 -62.2057 -178.4096 -1.104 177.3812 -176.7183 1.7669 179.5846 57.828 -58.5042 -59.2871 178.9563 62.6241 58.6973 -63.0593 -179.3915 60.2529 -179.6847 -59.6774 -178.3958 -58.3333 61.6739 -61.9659 58.0965 178.1038 59.7449 179.9015 -59.9849 -178.6069 -58.4503 61.6633 -62.09 58.0666 178.1802 133.7219 -48.4742 -105.341 72.4629 16.01 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 = -0.0001|-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 0 0 0 290.2330999999998 AuxInfo=1/0/N:20,21,16,17,12,14,8,10,18,19,13,9,15,11,7,5,6,4,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:42SO1O1O1NNNCC3CC3CC3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s7;s6;s2s5s6;s8;s1s9;s10;s3s6s13;s12;s14;s1;s4s7s18;s16;s17;s8;s8;s10;s10;s12;s12;s14;s14;s16;s16;s17;s17;s7;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.774867 0.000000 2.988620 4.611937 0.000000 3.757365 6.960338 6.399145 0.000000 4.003792 2.299193 4.092537 4.662207 0.000000 4.002815 2.321770 2.291127 6.319269 2.435128 0.000000 3.001007 4.721122 4.810899 2.247791 2.422129 4.218081 0.000000 5.239567 2.719215 5.586760 4.889826 1.496242 3.783974 2.888531 0.000000 2.700834 3.573698 3.625825 3.565573 1.404480 2.811117 1.407497 2.542321 0.000000 5.220241 2.796149 2.758131 7.810050 3.802794 1.501274 5.718678 4.986985 4.311577 0.000000 4.561841 1.214844 3.593585 6.002161 1.455900 1.404301 3.766449 2.511161 2.489218 2.476370 0.000000 5.745594 3.527677 6.308781 5.110771 2.503457 4.605806 3.354244 1.533928 3.261279 5.748097 3.408809 0.000000 1.729055 4.050053 2.385474 4.147749 2.405303 2.427162 2.427175 3.793590 1.376918 3.813663 2.836807 4.479067 0.000000 5.874885 3.336013 3.510737 8.490894 4.495774 2.499340 6.397964 5.554816 5.033230 1.533953 3.216162 5.942609 4.574709 0.000000 2.681665 3.656544 1.208826 5.586905 2.886213 1.456823 3.776259 4.381636 2.492851 2.542839 2.532237 5.136002 1.442048 3.393626 0.000000 7.080178 4.653741 7.805672 5.751598 3.853705 6.041507 4.390562 2.524510 4.596362 7.129778 4.756272 1.534576 5.896666 7.324350 6.617984 0.000000 7.212783 4.491111 4.561984 9.992155 5.947724 3.855748 7.905226 6.944282 6.524777 2.523580 4.587215 7.350018 5.996953 1.534476 4.705051 8.663136 0.000000 1.807765 6.394571 4.474208 2.421240 4.302986 5.046420 2.508640 5.198306 2.950380 6.409774 5.245305 5.820738 2.698077 7.256798 3.953973 6.896900 8.642736 0.000000 2.688552 6.044583 5.209615 1.208286 3.768802 5.191893 1.445676 4.302227 2.532166 6.669337 5.005694 4.729601 2.970605 7.406051 4.401995 5.640049 8.886009 1.491560 0.000000 7.884124 5.755328 8.719393 6.454234 5.028081 7.061090 5.345395 3.884512 5.631536 8.092956 5.862093 2.527905 6.847861 8.040129 7.579977 1.525896 9.349741 7.799674 6.485170 0.000000 8.114118 5.467229 5.654238 10.843550 6.900246 5.028249 8.791608 7.791709 7.472476 3.885144 5.629499 7.927969 6.989569 2.529320 5.800442 9.188982 1.526614 9.635421 9.794286 9.653731 0.000000 5.343491 3.628914 6.081819 4.358845 2.138867 4.490143 2.669431 1.111342 2.764102 5.769557 3.333603 2.208004 4.088573 6.498178 4.887423 2.731504 7.888230 4.920607 3.920720 4.174804 8.813192 0.000000 6.094357 2.251592 5.987673 5.946903 2.127221 3.927500 3.940913 1.121926 3.415763 4.878326 2.541251 2.185318 4.519825 5.466533 4.825430 2.836588 6.715987 6.121624 5.330975 4.232377 7.592734 1.784766 0.000000 6.037266 2.518370 3.707311 8.315457 4.032812 2.136532 6.167195 4.998086 4.793238 1.113472 2.619997 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0.72562 0.67884 0.92567 0.91252 0.88335 0.22902 0.20510 0.15500 1.17422 0.81434 0.72619 0.67624 0.91445 0.91549 0.88969 0.21166 0.21876 0.16926 0.51150 0.26165 0.49779 0.22586 0.50670 0.25918 0.50276 0.25511 0.51654 0.27751 0.50972 0.24916 0.51230 0.26407 0.51222 0.26886 0.51296 0.27591 0.51454 0.29029 0.51387 0.28305 0.51423 0.28545 0.48280 0.16277 0.50013 0.20368 0.49653 0.20619 0.51431 0.26957 0.51424 0.25976 0.51378 0.26528 0.51474 0.26947 0.51523 0.26413 0.51459 0.26754 -1.6104 -3.0738 -1.0784 3.6338 -138.6459 -135.9548 -134.1458 1.6257 5.4089 -6.2748 -2.3971 0.2940 2.1030 1.6257 5.4089 -6.2748 117.0217 -45.4978 -34.0562 -64.9631 -29.9183 -32.6388 -0.9638 -3.5721 -14.1294 -1.5760 -7064.6403 -3952.2672 -635.0742 124.0451 70.2341 -151.8161 -33.5890 22.2686 -11.4257 -1731.8640 -1218.3009 -779.0533 -31.7664 24.6699 1.9334 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 0 0 0 290.2330999999998 AuxInfo=1/0/N:20,21,16,17,12,14,8,10,18,19,13,9,15,11,7,5,6,4,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:42SO1O1O1NNNCC3CC3CC3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s7;s6;s2s5s6;s8;s1s9;s10;s3s6s13;s12;s14;s1;s4s7s18;s16;s17;s8;s8;s10;s10;s12;s12;s14;s14;s16;s16;s17;s17;s7;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.948239 0.000000 3.058538 4.697436 0.000000 3.900444 7.029954 6.545684 0.000000 4.117023 2.341930 4.127327 4.693153 0.000000 4.109180 2.347409 2.350246 6.377271 2.398850 0.000000 3.109048 4.731562 4.849241 2.314049 2.393660 4.180023 0.000000 5.335539 2.743098 5.614617 4.856501 1.489752 3.743910 2.837958 0.000000 2.806328 3.617873 3.648955 3.635212 1.402570 2.776309 1.407191 2.534163 0.000000 5.298638 2.791203 2.775391 7.858246 3.760398 1.489947 5.667907 4.944814 4.265602 0.000000 4.683707 1.264864 3.656656 6.028044 1.425535 1.403687 3.719564 2.473888 2.468271 2.471797 0.000000 6.047971 3.438768 6.438388 5.180574 2.543494 4.603742 3.415637 1.546689 3.384750 5.711928 3.362631 0.000000 1.821246 4.128366 2.410025 4.247742 2.426057 2.434835 2.445174 3.801857 1.385611 3.799804 2.863724 4.640549 0.000000 5.925276 3.473806 3.400318 8.522963 4.548983 2.519579 6.361041 5.665523 5.028274 1.543580 3.319594 6.062406 4.561551 0.000000 2.801770 3.679095 1.267003 5.699485 2.861255 1.436017 3.776235 4.349139 2.473933 2.498827 2.523075 5.209502 1.454227 3.317317 0.000000 7.433754 4.480886 7.927158 5.956302 3.898154 6.000748 4.562827 2.553536 4.758956 7.028305 4.669930 1.545748 6.080203 7.401258 6.681927 0.000000 7.285917 4.575093 4.494343 10.046479 5.988349 3.884279 7.880907 7.029989 6.526979 2.552954 4.667253 7.428866 6.003411 1.545378 4.663271 8.676007 0.000000 1.893797 6.436050 4.637804 2.459463 4.258165 5.094277 2.481142 5.071864 2.923636 6.461065 5.240605 5.873983 2.737952 7.292402 4.066580 7.010206 8.712361 0.000000 2.822510 6.049787 5.321747 1.259407 3.716556 5.193968 1.410112 4.179594 2.517658 6.665518 4.965775 4.742060 3.016841 7.392027 4.467952 5.756471 8.896692 1.520005 0.000000 8.382293 5.565518 8.923604 6.746134 5.109520 7.065039 5.582542 3.936737 5.866413 8.018702 5.801222 2.567741 7.130832 8.136881 7.724844 1.543442 9.370983 8.046790 6.703411 0.000000 8.176296 5.648793 5.537234 10.897240 7.013158 5.085968 8.791746 7.993529 7.514630 3.934870 5.779269 8.136244 7.009546 2.566925 5.758621 9.359196 1.543635 9.702534 9.809625 9.834619 0.000000 5.322920 3.703947 6.066247 4.238767 2.118844 4.441835 2.559056 1.105931 2.692659 5.732064 3.310860 2.209219 4.019840 6.584078 4.815401 2.819347 7.964519 4.670352 3.698479 4.263498 8.987915 0.000000 6.120699 2.287409 5.964785 5.873201 2.083187 3.855942 3.853553 1.102424 3.353093 4.819267 2.489718 2.166351 4.466318 5.619875 4.736550 2.775789 6.837079 5.923215 5.161167 4.208609 7.867915 1.786352 0.000000 6.122748 2.395381 3.768182 8.347513 3.938772 2.100776 6.094835 4.878441 4.723503 1.102595 2.545065 5.706257 4.503248 2.187721 3.348382 6.861722 2.811967 7.076062 7.182770 7.905964 4.249001 5.685705 4.509130 0.000000 5.225070 3.766254 2.382688 8.174028 4.451506 2.092659 6.111652 5.731421 4.714756 1.103129 3.306757 6.623185 3.977215 2.183282 2.559876 7.962165 2.806344 6.487601 6.936159 9.009623 4.238440 6.397656 5.640718 1.806766 0.000000 5.604115 4.205234 6.408890 4.456670 2.836121 4.895587 2.944712 2.209691 3.222613 6.115641 3.853841 1.110729 4.448940 6.372565 5.225351 2.180789 7.818601 5.398145 4.150612 2.785648 8.441040 2.597142 3.102889 6.293270 6.965854 0.000000 6.327299 2.994781 6.269119 6.008712 2.761786 4.325553 4.088144 2.167395 3.749205 5.229531 3.130052 1.106096 4.811740 5.359463 5.107212 2.183564 6.655070 6.464221 5.459707 2.811349 7.247058 3.102988 2.485783 5.208516 6.228711 1.776147 0.000000 6.248978 3.030432 4.122777 8.398460 4.283163 2.765721 6.194813 5.196558 4.949379 2.177271 3.103668 5.366156 4.764352 1.107469 3.751968 6.636552 2.181607 7.476806 7.349032 7.251157 2.806161 6.205855 5.134809 2.522008 3.092954 5.718489 4.541895 0.000000 5.377258 4.184961 2.921497 8.222830 4.749272 2.754348 6.206162 5.992127 4.935816 2.173970 3.742907 6.320822 4.270471 1.106751 3.071163 7.755524 2.181603 6.922321 7.105330 8.428466 2.801827 6.852074 6.137924 3.093268 2.512406 6.442116 5.671424 1.788299 0.000000 8.005052 4.216432 8.172655 6.795488 4.151707 6.066607 5.242049 2.767976 5.230062 6.939056 4.673541 2.175338 6.506482 7.373697 6.933296 1.108266 8.528841 7.631034 6.488611 2.180800 9.266795 3.125337 2.530699 6.601484 7.892261 3.091909 2.522425 6.600679 7.876496 0.000000 7.442507 5.138563 8.276096 5.465272 4.191295 6.479063 4.401514 2.783667 4.858679 7.623886 5.178018 2.185425 6.236930 8.143494 7.015326 1.109481 9.467887 6.740513 5.425011 2.181037 10.237303 2.593180 3.115039 7.478119 8.478405 2.548870 3.099717 7.466705 8.455037 1.776635 0.000000 7.258560 5.224749 4.280407 10.320978 6.456903 4.160074 8.227171 7.613736 6.847463 2.773463 5.163834 8.163064 6.137746 2.179387 4.712544 9.458639 1.108854 8.756143 9.125399 10.243922 2.180319 8.467418 7.442702 3.136092 2.570132 8.517894 7.476799 3.094608 2.530544 9.326163 10.180161 0.000000 7.924751 4.364417 5.173495 10.463046 6.127368 4.171338 8.221271 7.011544 6.860089 2.780756 4.727349 7.454460 6.491983 2.181016 5.182603 8.572358 1.109054 9.201306 9.317976 9.305867 2.181220 7.960003 6.648206 2.584225 3.142132 7.989126 6.666946 2.529203 3.095608 8.285515 9.382563 1.777921 0.000000 4.074091 4.815691 5.679522 2.466261 2.601325 4.718490 1.024201 2.522406 2.103820 6.174819 3.997684 2.745702 3.325144 6.768843 4.544716 3.731048 8.292194 3.390846 2.054655 4.668606 9.129181 2.196384 3.606941 6.505313 6.751981 2.154089 3.567122 6.440586 6.682770 4.524720 3.515877 8.751271 8.571121 0.000000 2.477376 6.317780 4.693545 3.098743 4.268629 5.040633 2.876701 5.046316 3.110925 6.357444 5.173985 6.088821 2.948176 7.386265 4.113775 7.153806 8.742279 1.103952 2.175873 8.340689 9.866061 4.555654 5.751465 6.860754 6.308728 5.793959 6.711674 7.633625 7.139642 7.644997 6.834846 8.727114 9.137123 3.787032 0.000000 2.453389 7.522203 5.404623 2.598940 5.328784 6.114869 3.382416 6.088533 3.976104 7.444908 6.318747 6.795817 3.717244 8.219273 4.994486 7.878692 9.622270 1.098533 2.143699 8.835249 10.561098 5.629022 6.972209 8.108573 7.407050 6.220120 7.413352 8.432686 7.761914 8.562320 7.543187 9.619272 10.168000 4.181139 1.805237 0.000000 8.105958 6.107484 8.946579 6.227735 5.299646 7.301729 5.339639 4.272577 5.812404 8.354912 6.139933 2.839238 7.048016 8.418469 7.778744 2.200068 9.729789 7.735211 6.325821 1.106155 10.137081 4.498845 4.785759 8.380136 9.307506 2.602493 3.184466 7.564268 8.569712 3.108691 2.549027 10.575359 9.783618 4.377625 8.154092 8.427259 0.000000 9.366235 6.397865 9.948911 7.472631 6.035902 8.035148 6.467888 4.747739 6.820227 8.962529 6.725191 3.530216 8.122328 9.120990 8.732637 2.199256 10.307722 8.905185 7.528222 1.104789 10.777254 4.944221 4.891142 8.768920 9.957042 3.804673 3.822721 8.222401 9.465922 2.525425 2.523728 11.193873 10.171138 5.523421 9.147803 9.670597 1.785670 0.000000 8.629332 5.350275 8.851793 7.428827 5.268228 6.937072 6.055244 4.261235 6.128404 7.732425 5.718773 2.831562 7.289843 7.673941 7.705504 2.197270 8.815256 8.526869 7.263709 1.105684 9.152910 4.825213 4.423766 7.603974 8.774684 3.140335 2.624001 6.708058 7.998651 2.544168 3.107114 9.752975 8.732297 5.227095 8.847537 9.355814 1.786474 1.785958 0.000000 8.453089 5.433071 6.043511 10.844331 6.890688 5.256398 8.717613 7.715263 7.507647 4.263911 5.704593 7.675469 7.186119 2.831599 6.060707 8.809747 2.198012 9.885092 9.821720 9.153808 1.106244 8.762399 7.575902 4.470607 4.806380 8.001510 6.707046 2.618361 3.164121 8.706924 9.752023 3.107096 2.547533 8.933833 10.097214 10.769919 9.477546 10.066034 8.394952 0.000000 9.156431 6.507969 6.400455 11.962696 8.008833 6.019384 9.843648 8.965812 8.542418 4.749437 6.723699 9.139746 8.009380 3.531361 6.705649 10.314624 2.201921 10.699808 10.856863 10.787149 1.105331 9.961003 8.765019 4.937412 4.928166 9.492354 8.235742 3.820004 3.817843 10.155108 11.207099 2.528112 2.526685 10.192376 10.818128 11.555838 11.135332 11.696988 10.072214 1.787124 0.000000 7.831989 6.150227 5.297022 10.710473 7.189323 5.249096 8.726681 8.271552 7.499103 4.259490 6.074896 8.372151 6.869048 2.832295 5.664180 9.681638 2.196946 9.473012 9.641810 10.114376 1.106042 9.230478 8.287041 4.811747 4.451162 8.536220 7.520010 3.173430 2.614795 9.709742 10.528459 2.542582 3.106924 9.111394 9.728134 10.253994 10.301184 11.107002 9.461073 1.786474 1.787013 0.000000 0.2925445 0.1936433 0.1258913 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= 250 250 250 250 250 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 74423 LenC2= 12687 LenP2D= 39056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.13D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 247 247 247 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1332.24907964535 -1331.72120901323 0.527870632117 -1332.61570108848 -0.894492075246 -1332.77003261629 -0.154331527808 -1332.81801156541 -0.047978949126 -1332.83253877375 -0.014527208339 -1332.83415680763 -0.001618033876 -1332.83427784769 -0.000121040061 -1332.83429124400 -0.000013396306 -1332.83429409293 -0.000002848939 -1332.83440303301 -0.000108940080 -1332.83440293301 0.000000100009 -1332.83440333304 -0.000000400036 -1332.83440349363 -0.000000160594 -1332.83440355154 -0.000000057908 -1332.83440355388 -0.000000002341 -1332.83440355400 -0.000000000118 -1332.83440355404 -0.000000000041 -1332.83440355407 -0.000000000029 -1332.83440355 19 1.328162589943e+03 -6.895706603229e+03 2.349691810788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.33570177e-01 -1.20933267e+00 -4.24260232e-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 40 41 42 16 8 8 8 7 7 7 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 1 1 1 0.007331622 0.046131046 0.035558766 0.034280146 -0.057091827 -0.023138832 0.041955768 0.068318568 0.017212367 -0.075311784 -0.000913131 0.017290017 0.002218292 0.005147554 -0.002543913 -0.005324307 -0.005310625 -0.003238520 0.014485338 0.006358293 -0.000293128 0.008086388 0.003909275 -0.008049845 0.002261815 -0.015827980 -0.009699474 -0.006508043 0.005657036 -0.005507238 -0.035988499 0.049413391 0.019268915 0.003060529 -0.003755610 0.000693300 0.007965536 -0.015178398 -0.009406468 -0.000773889 -0.000600991 0.001105613 -0.023935012 -0.072990845 -0.021855811 0.000211342 -0.001320815 -0.002140428 0.000899404 0.001080093 -0.001958705 -0.016713726 0.017574885 -0.016752109 0.048326240 -0.024861034 -0.015411276 -0.003281812 -0.006112381 0.001871152 0.005545123 -0.000943384 0.001509633 0.001024911 0.001183706 0.002800444 -0.003785417 0.008755815 0.008737059 -0.003327765 0.001262374 0.005619852 -0.004895052 -0.006867112 0.003297069 -0.002570343 0.001209471 0.000281553 -0.001421508 0.000768791 -0.002852743 0.000683523 0.000097048 -0.002335252 0.000622929 0.002026936 -0.001610470 0.000660002 0.000898884 0.000192067 -0.000800113 0.001319689 -0.000268699 -0.000805310 0.000607399 0.000261558 -0.000741650 -0.000716356 -0.000545469 0.000290056 0.008386675 0.000491621 0.001616920 -0.003759734 0.001868030 0.003234637 -0.009779628 0.000058812 -0.002768149 0.004503642 0.003756186 -0.003489476 -0.004538160 -0.000664003 0.005526294 -0.001498965 0.001626242 -0.002505950 -0.006077192 0.000284427 0.006549516 -0.000292349 -0.000307129 -0.001888526 0.003825945 0.004794828 0.075311784 0.017342644 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.86076355528 -1332.86079413140 -0.000030576126 -1332.86079403201 0.000000099395 -1332.86079426214 -0.000000230130 -1332.86079433517 -0.000000073036 -1332.86079434318 -0.000000008001 -1332.86079434389 -0.000000000719 -1332.86079434403 -0.000000000138 -1332.86079434407 -0.000000000036 -1332.86079434 9 1.327316875597e+03 -6.855647452033e+03 2.330008085692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 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 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 -88.118117 -18.776446 -18.758250 -18.748584 -14.087075 -14.080164 -14.066319 -10.053846 -10.045490 -10.032447 -10.022402 -9.964923 -9.959001 -9.956324 -9.934113 -9.921842 -9.913938 -9.896682 -9.892885 -9.892453 -9.880418 -7.718364 -5.741711 -5.737258 -5.726880 -1.000119 -0.991238 -0.960278 -0.934324 -0.882398 -0.865649 -0.780621 -0.751018 -0.727794 -0.720587 -0.685233 -0.672351 -0.643488 -0.631559 -0.618999 -0.592208 -0.577607 -0.556255 -0.545465 -0.541706 -0.521143 -0.506027 -0.469592 -0.462548 -0.450620 -0.440758 -0.439800 -0.422197 -0.418547 -0.408454 -0.397620 -0.396073 -0.388402 -0.382004 -0.377612 -0.373217 -0.368793 -0.364713 -0.361739 -0.353069 -0.350764 -0.338782 -0.330598 -0.321926 -0.315923 -0.312574 -0.309615 -0.303953 -0.301838 -0.291564 -0.280459 -0.267017 -0.258985 -0.249530 -0.238363 -0.235687 -0.219637 -0.195689 -0.097821 -0.054714 -0.043138 -0.012112 0.002205 0.025390 0.052206 0.060092 0.067107 0.080304 0.085544 0.091557 0.094544 0.101333 0.107560 0.110036 0.122216 0.124642 0.127742 0.131539 0.133871 0.142675 0.145432 0.147369 0.153694 0.157332 0.161205 0.163571 0.167902 0.174374 0.174843 0.179704 0.182116 0.189838 0.194272 0.200018 0.203340 0.209836 0.214941 0.226141 0.227960 0.237733 0.239211 0.244100 0.253657 0.255237 0.259694 0.266078 0.273835 0.275626 0.278892 0.282119 0.286741 0.298573 0.301143 0.309725 0.316744 0.319351 0.322034 0.327175 0.328694 0.331703 0.342793 0.359727 0.360874 0.368428 0.378468 0.388934 0.399127 0.401582 0.407124 0.420524 0.426162 0.430850 0.438061 0.443490 0.458201 0.468720 0.474839 0.480875 0.485897 0.492806 0.496813 0.499041 0.511122 0.521459 0.535173 0.560829 0.566772 0.591066 0.599548 0.617641 0.620572 0.640788 0.648238 0.667309 0.690636 0.707667 0.730938 0.747681 0.766680 0.771725 0.788769 0.789001 0.812795 0.819149 0.831686 0.847292 0.861047 0.870956 0.887817 0.894954 0.901387 0.921824 0.935519 0.943726 0.955884 0.969381 0.986201 0.999275 1.004777 1.012214 1.026890 1.032176 1.041781 1.051025 1.058289 1.080038 1.085331 1.092833 1.104401 1.115876 1.127249 1.131649 1.155891 1.168643 1.171886 1.180238 1.197915 1.202898 1.229049 1.251923 1.257432 1.324329 1.363160 1.388284 1.454089 1.536637 1.571389 1.613115 1.703744 1.730937 5.110814 5.128980 5.219180 7.450359 22.296685 22.375227 22.407579 22.478632 22.505579 22.558439 22.562395 22.573545 22.586531 22.625359 22.643866 22.645217 22.670087 22.710975 31.447231 31.483657 31.521444 41.503744 41.547473 41.563126 191.704821 121.096129 29.117372 29.117319 29.117252 22.044889 22.043871 22.044533 15.958409 15.958172 15.956508 15.956099 15.957820 15.955204 15.952345 15.957784 15.957677 15.958867 15.957581 15.957868 15.958794 15.957675 18.393862 17.454262 17.460715 17.474912 2.185314 2.445905 2.519039 2.171409 2.284196 2.129832 1.773015 1.515827 1.618867 1.500816 1.545820 1.562994 1.860722 1.826449 1.656936 1.551620 1.610917 1.591396 1.337543 1.715416 1.251246 1.548076 1.532526 1.293906 1.129839 1.274502 1.346062 1.436428 0.999818 1.214923 1.833912 1.595736 1.477600 1.795863 1.492649 1.397124 1.584196 1.549806 1.615536 1.565547 1.476506 1.188802 1.284424 1.500930 1.868367 1.213900 1.149380 1.234591 1.293306 1.195903 1.049668 2.016485 2.011237 2.301954 2.144056 2.208442 2.449854 1.965385 2.110335 2.213028 2.216531 2.153235 2.161795 1.634428 2.017593 1.637779 1.559248 1.399963 1.614682 1.391934 1.309030 1.531883 1.446954 1.671769 1.147186 1.194365 1.347887 1.608683 1.254476 1.397977 1.492602 1.237278 1.554888 1.559098 1.123182 1.075721 1.553929 1.371789 1.043538 1.180676 1.185783 1.431168 1.561625 1.244966 1.387673 1.611768 1.462607 1.429458 1.502855 1.518534 1.672699 1.845629 1.551468 1.569563 1.321395 1.802839 1.396182 1.248688 1.324798 1.720374 1.976217 1.687861 1.934518 2.149657 1.731812 1.452345 1.843112 1.601174 1.742376 1.678872 1.846267 1.786821 1.640825 1.733042 1.849191 2.479274 1.918920 2.243395 2.243903 2.362261 2.003790 2.269633 2.248353 1.944614 2.728544 2.693590 2.307557 2.258403 2.667149 2.209224 2.034691 2.431660 3.234929 2.441313 2.234010 2.141090 1.996559 2.267548 2.119668 2.361081 2.121155 2.208175 2.414262 2.377987 2.368334 2.471448 2.333384 2.552332 2.532068 2.826787 2.617999 2.687628 2.613421 2.761308 2.826567 2.897656 2.886353 2.809477 2.955767 3.050290 2.842914 2.959263 2.873488 3.046402 3.019466 2.832733 2.996011 2.708759 2.929023 2.699715 2.812496 2.590816 2.970040 2.818312 2.632962 2.653228 2.596196 2.646100 2.634762 2.690904 2.660243 2.647213 2.664154 2.772092 2.848151 2.724634 2.689241 3.157906 2.750725 3.072067 2.976540 2.838595 2.987967 3.613582 3.901502 3.700108 3.677191 5.082475 5.152576 5.070098 13.839926 13.879268 13.864405 29.776327 57.402834 57.404642 57.399581 57.414846 57.414908 57.399493 57.394808 57.398017 57.405495 57.389893 57.384119 57.376904 57.374405 57.397725 80.072654 80.074312 80.072357 105.846118 105.843585 105.842787 495.287219 1.327316875597D+03 PT3827.400S 2018-02-10T05:31:11.000+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 40 41 42 S O O O N N N 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 H H H 0.366982 -0.226874 -0.199618 -0.171342 -0.249554 -0.237608 -0.457717 -0.432775 0.555525 -0.342421 0.221001 -0.373886 -0.621309 -0.355336 0.270118 -0.342694 -0.348701 -0.790120 0.206313 -0.703686 -0.710301 0.226849 0.276343 0.234118 0.242127 0.205953 0.241112 0.223626 0.218923 0.211133 0.195166 0.203076 0.200321 0.354434 0.296192 0.297282 0.216118 0.226000 0.220936 0.215789 0.220635 0.217871 0.00000 -14.08016 -14.06632 -10.05385 -10.04549 -10.03245 -10.02240 -9.96492 -9.95900 -9.95632 -9.93411 -9.92184 -9.91394 -9.89668 -9.89289 -9.89245 -9.88042 -7.71836 -5.74171 -5.73726 -5.72688 -1.00012 -0.99124 -0.96028 -0.93432 -0.88240 -0.86565 -0.78062 -0.75102 -0.72779 -0.72059 -0.68523 -0.67235 -0.64349 -0.63156 -0.61900 -0.59221 -0.57761 -0.55626 -0.54546 -0.54171 -0.52114 -0.50603 -0.46959 -0.46255 -0.45062 -0.44076 -0.43980 -0.42220 -0.41855 -0.40845 -0.39762 -0.39607 -0.38840 -0.38200 -0.37761 -0.37322 -0.36879 -0.36471 -0.36174 -0.35307 -0.35076 -0.33878 -0.33060 -0.32193 -0.31592 -0.31257 -0.30961 -0.30395 -0.30184 -0.29156 -0.28046 -0.26702 -0.25898 -0.24953 -0.23836 -0.23569 -0.21964 -0.19569 -0.09782 -0.05471 -0.04314 -0.01211 0.00221 0.02539 0.05221 0.06009 0.06711 0.08030 0.08554 0.09156 0.09454 0.10133 0.10756 0.11004 0.12222 0.12464 0.12774 0.13154 0.13387 0.14267 0.14543 0.14737 0.15369 0.15733 0.16120 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5.11081 5.12898 5.21918 7.45036 22.29669 22.37523 22.40758 22.47863 22.50558 22.55844 22.56240 22.57355 22.58653 22.62536 22.64387 22.64522 22.67009 22.71097 31.44723 31.48366 31.52144 41.50374 41.54747 41.56313 191.70482 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 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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 40 H 1S 2S 41 H 1S 2S 42 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74110 1.22726 0.97901 1.00648 1.09495 0.86610 1.79065 1.79630 1.80675 0.21205 0.21130 0.20957 0.60062 0.67131 0.80705 0.35421 0.53266 0.76511 1.13251 0.85919 0.97105 0.86291 1.25485 1.06420 1.06483 0.39911 0.26932 0.38665 1.13253 0.85915 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0.77474 0.02835 0.06250 0.15327 1.17429 0.81431 0.72348 0.61264 0.90155 0.86454 0.88805 0.15460 0.08301 0.12179 1.17430 0.81431 0.72378 0.61260 0.85300 0.91810 0.88150 0.07526 0.18086 0.11284 1.17428 0.81417 0.71706 0.81214 0.83458 0.90098 0.93584 0.14150 0.16381 0.26949 1.17460 0.81412 0.79587 0.22848 0.84356 0.87140 0.74821 0.05902 0.13474 0.13988 1.17425 0.81437 0.72440 0.68957 0.92135 0.90010 0.88149 0.22905 0.19348 0.16533 1.17426 0.81436 0.72479 0.68711 0.90610 0.91508 0.87908 0.20631 0.22911 0.16293 0.51308 0.25320 0.50579 0.22245 0.50942 0.25150 0.50840 0.24840 0.51553 0.29931 0.51051 0.24707 0.51271 0.27498 0.51215 0.26280 0.51294 0.27700 0.51370 0.29066 0.51359 0.28403 0.51387 0.28670 0.48592 0.16177 0.50328 0.19620 0.50351 0.20297 0.51051 0.27692 0.51072 0.26535 0.51028 0.27103 0.51087 0.27702 0.51127 0.27106 0.51070 0.27352 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 40 41 42 S O O O N N N 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 H H H 0.327543 -0.264612 -0.241850 -0.212925 -0.223470 -0.214488 -0.410984 -0.430596 0.524376 -0.341100 0.218538 -0.351174 -0.540671 -0.350211 0.255386 -0.338261 -0.346545 -0.763852 0.190108 -0.693382 -0.699139 0.233719 0.271759 0.239077 0.243207 0.185162 0.242417 0.212308 0.225044 0.210066 0.195646 0.202378 0.199426 0.352309 0.300512 0.293525 0.212578 0.223933 0.218685 0.212112 0.217670 0.215777 0.00000 -6.38463633e-01 -1.29475110e+00 -4.55067539e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6228 -3.2909 -1.1567 3.8473 -141.0620 -138.5137 -134.3430 2.3296 6.4783 -6.3917 -3.0892 -0.5408 3.6299 2.3296 6.4783 -6.3917 119.9007 -59.9229 -36.5308 -65.4948 -46.7703 -40.4962 -0.4478 -8.8739 -11.6392 4.2200 -7133.0953 -4226.3938 -602.2220 131.1365 95.8367 -143.9290 -31.7227 6.5409 -21.9258 -1808.3609 -1232.0729 -821.9374 -53.9195 31.7782 3.2311 0 -1332.8607943 8.751E-9 5.747E-5 -2.2967097,-0.4020534,2.698763,1.7320006,4.8164562,-4.7520989 C01 [X(C14H21N3O3S1)] -0.6384636 -1.2947511 -0.4550675 @ -0.000039005 0.000143085 0.000077726 0.000075925 -0.000153900 -0.000051388 0.000127723 0.000088204 0.000129769 -0.000054044 0.000004793 0.000101222 -0.000044600 0.000013363 0.000010395 0.000004969 -0.000025358 0.000047878 0.000044824 0.000072838 0.000029002 -0.000001132 0.000008219 -0.000011030 0.000015038 -0.000069917 -0.000032038 0.000001823 0.000011385 -0.000039067 -0.000084665 0.000226704 0.000084896 -0.000017587 0.000019973 0.000039315 0.000131115 -0.000134747 0.000016597 -0.000011924 -0.000020405 0.000021416 -0.000165830 -0.000086276 -0.000255369 0.000003917 -0.000004351 -0.000045277 0.000005620 0.000006150 -0.000011737 -0.000052461 0.000103727 0.000004437 0.000031649 -0.000138164 -0.000177034 -0.000004701 -0.000024730 0.000014031 0.000011560 -0.000004695 0.000007215 -0.000006362 -0.000003849 0.000022856 0.000008602 -0.000016925 -0.000002269 0.000002313 -0.000006317 0.000011834 -0.000010533 0.000005268 0.000015878 0.000006246 0.000010907 -0.000013227 0.000012428 0.000005082 -0.000010002 0.000002125 0.000007204 -0.000010829 0.000005848 0.000010238 -0.000001596 -0.000007032 -0.000000542 0.000001140 -0.000003137 0.000002722 0.000002276 -0.000000506 0.000003312 0.000002837 -0.000001548 0.000001133 0.000002939 -0.000030873 -0.000022522 0.000012942 0.000029483 -0.000038215 0.000012044 0.000008201 -0.000014875 0.000012570 0.000003671 0.000006957 -0.000005438 0.000008291 0.000004224 -0.000006473 0.000003649 0.000004223 -0.000001451 -0.000000014 0.000000464 0.000001052 -0.000005310 0.000004262 -0.000006398 -0.000003758 0.000001352 -0.000001646 290.2330999999998 AuxInfo=1/0/N:20,21,16,17,12,14,8,10,18,19,13,9,15,11,7,5,6,4,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:42SO1O1O1NNNCC3CC3CC3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s7;s6;s2s5s6;s8;s1s9;s10;s3s6s13;s12;s14;s1;s4s7s18;s16;s17;s8;s8;s10;s10;s12;s12;s14;s14;s16;s16;s17;s17;s7;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000250776 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H21N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.2330999999998 0 1 AuxInfo=1/0/N:20,21,16,17,12,14,8,10,18,19,13,9,15,11,7,5,6,4,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:42SO1O1O1NNNCC3CC3CC3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s7;s6;s2s5s6;s8;s1s9;s10;s3s6s13;s12;s14;s1;s4s7s18;s16;s17;s8;s8;s10;s10;s12;s12;s14;s14;s16;s16;s17;s17;s7;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6514.inp" -scrdir="/scratch/" chk=000250776-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 000250776 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 32 16 16 16 14 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 0 0 0 0 2 2 2 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 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 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| 0.000256 0.000063 0.056295 0.013564 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.764077e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1865.4616703872 260 600 260 83 83 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 42 42 42 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 0 0 0 290.2330999999998 AuxInfo=1/0/N:20,21,16,17,12,14,8,10,18,19,13,9,15,11,7,5,6,4,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:42SO1O1O1NNNCC3CC3CC3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s7;s6;s2s5s6;s8;s1s9;s10;s3s6s13;s12;s14;s1;s4s7s18;s16;s17;s8;s8;s10;s10;s12;s12;s14;s14;s16;s16;s17;s17;s7;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.948239 0.000000 3.058538 4.697435 0.000000 3.900444 7.029954 6.545684 0.000000 4.117023 2.341930 4.127327 4.693153 0.000000 4.109181 2.347409 2.350246 6.377271 2.398850 0.000000 3.109048 4.731562 4.849241 2.314048 2.393660 4.180023 0.000000 5.335540 2.743098 5.614617 4.856501 1.489753 3.743911 2.837959 0.000000 2.806328 3.617873 3.648955 3.635212 1.402570 2.776310 1.407191 2.534164 0.000000 5.298639 2.791203 2.775391 7.858246 3.760398 1.489947 5.667907 4.944814 4.265602 0.000000 4.683708 1.264864 3.656656 6.028043 1.425534 1.403687 3.719564 2.473888 2.468271 2.471797 0.000000 6.047971 3.438768 6.438388 5.180574 2.543494 4.603742 3.415637 1.546689 3.384750 5.711928 3.362631 0.000000 1.821247 4.128366 2.410025 4.247742 2.426057 2.434835 2.445174 3.801857 1.385611 3.799805 2.863724 4.640549 0.000000 5.925276 3.473805 3.400317 8.522962 4.548983 2.519579 6.361041 5.665524 5.028275 1.543580 3.319594 6.062406 4.561551 0.000000 2.801771 3.679094 1.267003 5.699485 2.861255 1.436017 3.776236 4.349140 2.473933 2.498827 2.523075 5.209502 1.454228 3.317317 0.000000 7.433755 4.480887 7.927158 5.956302 3.898154 6.000749 4.562827 2.553536 4.758956 7.028306 4.669931 1.545748 6.080203 7.401259 6.681928 0.000000 7.285918 4.575093 4.494342 10.046479 5.988349 3.884278 7.880908 7.029989 6.526979 2.552954 4.667253 7.428866 6.003411 1.545378 4.663271 8.676007 0.000000 1.893798 6.436050 4.637805 2.459462 4.258165 5.094278 2.481142 5.071864 2.923636 6.461065 5.240605 5.873983 2.737952 7.292402 4.066580 7.010206 8.712361 0.000000 2.822510 6.049786 5.321747 1.259407 3.716556 5.193968 1.410111 4.179594 2.517657 6.665518 4.965774 4.742060 3.016840 7.392027 4.467952 5.756471 8.896691 1.520005 0.000000 8.382294 5.565518 8.923603 6.746135 5.109520 7.065039 5.582543 3.936737 5.866414 8.018702 5.801222 2.567741 7.130832 8.136881 7.724843 1.543442 9.370983 8.046791 6.703411 0.000000 8.176296 5.648793 5.537234 10.897240 7.013158 5.085967 8.791747 7.993529 7.514630 3.934870 5.779269 8.136244 7.009546 2.566925 5.758621 9.359197 1.543634 9.702534 9.809625 9.834619 0.000000 5.322921 3.703947 6.066247 4.238767 2.118844 4.441836 2.559056 1.105930 2.692658 5.732064 3.310860 2.209218 4.019840 6.584078 4.815401 2.819348 7.964519 4.670352 3.698479 4.263498 8.987915 0.000000 6.120700 2.287409 5.964785 5.873201 2.083187 3.855942 3.853554 1.102424 3.353094 4.819267 2.489718 2.166351 4.466318 5.619875 4.736550 2.775789 6.837079 5.923216 5.161167 4.208609 7.867915 1.786352 0.000000 6.122748 2.395380 3.768182 8.347513 3.938771 2.100775 6.094835 4.878441 4.723503 1.102595 2.545065 5.706257 4.503248 2.187722 3.348382 6.861722 2.811967 7.076062 7.182769 7.905963 4.249001 5.685704 4.509130 0.000000 5.225070 3.766254 2.382688 8.174027 4.451505 2.092658 6.111652 5.731421 4.714756 1.103129 3.306757 6.623185 3.977214 2.183282 2.559875 7.962165 2.806344 6.487601 6.936159 9.009623 4.238440 6.397656 5.640717 1.806766 0.000000 5.604115 4.205235 6.408890 4.456670 2.836121 4.895587 2.944713 2.209691 3.222613 6.115641 3.853841 1.110729 4.448941 6.372566 5.225351 2.180789 7.818602 5.398145 4.150612 2.785648 8.441041 2.597142 3.102889 6.293269 6.965854 0.000000 6.327300 2.994782 6.269120 6.008713 2.761787 4.325553 4.088144 2.167396 3.749206 5.229531 3.130052 1.106096 4.811740 5.359464 5.107212 2.183564 6.655070 6.464221 5.459707 2.811349 7.247058 3.102988 2.485783 5.208516 6.228711 1.776148 0.000000 6.248979 3.030432 4.122777 8.398460 4.283164 2.765721 6.194813 5.196559 4.949379 2.177271 3.103669 5.366157 4.764353 1.107469 3.751968 6.636553 2.181607 7.476807 7.349032 7.251157 2.806160 6.205856 5.134809 2.522008 3.092954 5.718490 4.541895 0.000000 5.377259 4.184961 2.921497 8.222830 4.749272 2.754348 6.206162 5.992128 4.935817 2.173970 3.742908 6.320822 4.270471 1.106751 3.071163 7.755525 2.181603 6.922322 7.105330 8.428466 2.801827 6.852075 6.137924 3.093268 2.512406 6.442117 5.671425 1.788300 0.000000 8.005052 4.216432 8.172655 6.795487 4.151707 6.066607 5.242049 2.767975 5.230062 6.939055 4.673540 2.175337 6.506482 7.373697 6.933296 1.108266 8.528841 7.631034 6.488610 2.180800 9.266795 3.125337 2.530698 6.601484 7.892261 3.091908 2.522424 6.600678 7.876496 0.000000 7.442507 5.138563 8.276096 5.465271 4.191295 6.479063 4.401513 2.783666 4.858679 7.623886 5.178018 2.185425 6.236930 8.143495 7.015326 1.109482 9.467887 6.740512 5.425010 2.181037 10.237303 2.593180 3.115039 7.478119 8.478405 2.548869 3.099717 7.466706 8.455038 1.776635 0.000000 7.258561 5.224749 4.280407 10.320978 6.456904 4.160074 8.227172 7.613737 6.847463 2.773463 5.163835 8.163064 6.137747 2.179387 4.712544 9.458640 1.108854 8.756143 9.125399 10.243922 2.180319 8.467418 7.442702 3.136092 2.570132 8.517894 7.476799 3.094608 2.530544 9.326163 10.180161 0.000000 7.924752 4.364416 5.173495 10.463046 6.127368 4.171338 8.221272 7.011544 6.860089 2.780756 4.727350 7.454460 6.491984 2.181016 5.182603 8.572358 1.109054 9.201307 9.317976 9.305867 2.181219 7.960003 6.648206 2.584225 3.142132 7.989126 6.666946 2.529203 3.095608 8.285514 9.382564 1.777922 0.000000 4.074091 4.815691 5.679522 2.466260 2.601325 4.718491 1.024202 2.522407 2.103820 6.174819 3.997684 2.745702 3.325144 6.768843 4.544716 3.731049 8.292194 3.390846 2.054655 4.668606 9.129182 2.196385 3.606942 6.505313 6.751981 2.154088 3.567122 6.440587 6.682770 4.524719 3.515877 8.751272 8.571122 0.000000 2.477376 6.317781 4.693545 3.098742 4.268629 5.040633 2.876700 5.046316 3.110925 6.357444 5.173985 6.088821 2.948176 7.386265 4.113775 7.153807 8.742279 1.103953 2.175874 8.340689 9.866062 4.555655 5.751466 6.860754 6.308728 5.793959 6.711675 7.633626 7.139643 7.644997 6.834845 8.727115 9.137124 3.787032 0.000000 2.453389 7.522203 5.404624 2.598939 5.328784 6.114869 3.382415 6.088533 3.976104 7.444909 6.318747 6.795817 3.717244 8.219273 4.994487 7.878692 9.622270 1.098533 2.143698 8.835249 10.561098 5.629022 6.972209 8.108573 7.407050 6.220120 7.413353 8.432687 7.761914 8.562319 7.543186 9.619272 10.168000 4.181139 1.805237 0.000000 8.105958 6.107484 8.946578 6.227736 5.299646 7.301729 5.339640 4.272577 5.812404 8.354912 6.139933 2.839238 7.048016 8.418469 7.778744 2.200067 9.729789 7.735211 6.325821 1.106155 10.137081 4.498844 4.785759 8.380135 9.307505 2.602493 3.184466 7.564267 8.569712 3.108691 2.549027 10.575359 9.783618 4.377625 8.154092 8.427258 0.000000 9.366236 6.397865 9.948911 7.472632 6.035903 8.035149 6.467889 4.747739 6.820228 8.962529 6.725191 3.530216 8.122328 9.120990 8.732637 2.199256 10.307722 8.905185 7.528222 1.104789 10.777254 4.944222 4.891142 8.768920 9.957042 3.804673 3.822721 8.222401 9.465923 2.525426 2.523728 11.193874 10.171138 5.523422 9.147803 9.670597 1.785670 0.000000 8.629332 5.350276 8.851793 7.428827 5.268229 6.937072 6.055244 4.261235 6.128404 7.732425 5.718773 2.831562 7.289843 7.673941 7.705503 2.197269 8.815256 8.526869 7.263709 1.105683 9.152910 4.825212 4.423765 7.603973 8.774683 3.140335 2.624001 6.708058 7.998652 2.544168 3.107114 9.752975 8.732297 5.227095 8.847537 9.355814 1.786474 1.785958 0.000000 8.453090 5.433070 6.043511 10.844331 6.890688 5.256398 8.717614 7.715264 7.507647 4.263911 5.704594 7.675469 7.186120 2.831599 6.060707 8.809748 2.198012 9.885093 9.821720 9.153808 1.106244 8.762399 7.575902 4.470607 4.806380 8.001510 6.707046 2.618361 3.164121 8.706924 9.752024 3.107096 2.547532 8.933833 10.097214 10.769919 9.477546 10.066034 8.394952 0.000000 9.156431 6.507968 6.400455 11.962696 8.008833 6.019384 9.843648 8.965813 8.542418 4.749436 6.723699 9.139746 8.009381 3.531361 6.705649 10.314624 2.201921 10.699809 10.856862 10.787149 1.105330 9.961003 8.765019 4.937412 4.928166 9.492354 8.235742 3.820004 3.817843 10.155107 11.207099 2.528112 2.526684 10.192376 10.818128 11.555838 11.135331 11.696988 10.072214 1.787124 0.000000 7.831990 6.150226 5.297022 10.710472 7.189323 5.249096 8.726682 8.271552 7.499103 4.259490 6.074896 8.372151 6.869048 2.832294 5.664179 9.681638 2.196946 9.473012 9.641810 10.114376 1.106042 9.230478 8.287041 4.811747 4.451162 8.536220 7.520010 3.173430 2.614794 9.709742 10.528459 2.542582 3.106923 9.111394 9.728134 10.253994 10.301184 11.107002 9.461073 1.786474 1.787013 0.000000 C14H21N3O3S 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 0 0 0 290.2330999999998 AuxInfo=1/0/N:20,21,16,17,12,14,8,10,18,19,13,9,15,11,7,5,6,4,3,2,1/CRV:10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:42SO1O1O1NNNCC3CC3CC3CC3CCCC3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5s7;s6;s2s5s6;s8;s1s9;s10;s3s6s13;s12;s14;s1;s4s7s18;s16;s17;s8;s8;s10;s10;s12;s12;s14;s14;s16;s16;s17;s17;s7;s18;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2925445 0.1936433 0.1258913 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= 14878 NPrTT= 74423 LenC2= 12687 LenP2D= 39056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 1.13D-03 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 247 247 247 247 247 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1332.25753106310 -1331.16835933919 1.089171723912 -1332.21830304733 -1.049943708145 -1332.76942144666 -0.551118399324 -1332.76419007776 0.005231368895 -1332.83813290070 -0.073942822941 -1332.86004592834 -0.021913027639 -1332.86039317791 -0.000347249568 -1332.86077041928 -0.000377241372 -1332.86079793217 -0.000027512885 -1332.86077975592 0.000018176246 -1332.86077716763 0.000002588287 -1332.86078054971 -0.000003382081 -1332.86078054265 0.000000007067 -1332.86078066862 -0.000000125974 -1332.86078068003 -0.000000011408 -1332.86078068042 -0.000000000390 -1332.86078068048 -0.000000000064 -1332.86078068048 -0.000000000003 -1332.86078068 19 1.327316933319e+03 -6.855647519664e+03 2.330008135277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541504. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 5.01D+02 1.18D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 2.62D+02 2.75D+00. 126 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 8.32D-01 9.53D-02. 126 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 5.62D-04 1.70D-03. 81 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 9.56D-08 2.14D-05. 14 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 7.62D-12 2.06D-07. 2 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 1.43D-15 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 601 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.147 -3.860 226.164 6.750 -11.837 131.830 468.204 30.492 434.852 16.792 -53.414 223.288 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3888.400S 2018-02-10T05:47:32.000+01:00 -88.11811 -18.77644 -18.75825 -18.74858 -14.08707 -14.08017 -14.06632 -10.05384 -10.04549 -10.03245 -10.02240 -9.96492 -9.95900 -9.95633 -9.93411 -9.92184 -9.91394 -9.89668 -9.89289 -9.89245 -9.88042 -7.71836 -5.74171 -5.73725 -5.72687 -1.00012 -0.99124 -0.96028 -0.93432 -0.88240 -0.86565 -0.78062 -0.75102 -0.72779 -0.72059 -0.68523 -0.67235 -0.64349 -0.63156 -0.61900 -0.59221 -0.57761 -0.55626 -0.54546 -0.54171 -0.52114 -0.50603 -0.46959 -0.46255 -0.45062 -0.44076 -0.43980 -0.42220 -0.41855 -0.40845 -0.39762 -0.39607 -0.38840 -0.38200 -0.37761 -0.37322 -0.36879 -0.36471 -0.36174 -0.35307 -0.35076 -0.33878 -0.33060 -0.32193 -0.31592 -0.31258 -0.30962 -0.30395 -0.30184 -0.29157 -0.28046 -0.26702 -0.25898 -0.24953 -0.23836 -0.23569 -0.21964 -0.19569 -0.09782 -0.05471 -0.04314 -0.01211 0.00220 0.02539 0.05221 0.06009 0.06710 0.08030 0.08554 0.09156 0.09454 0.10133 0.10756 0.11003 0.12222 0.12464 0.12774 0.13154 0.13387 0.14267 0.14543 0.14737 0.15369 0.15733 0.16120 0.16357 0.16790 0.17437 0.17484 0.17970 0.18212 0.18984 0.19427 0.20001 0.20334 0.20983 0.21494 0.22613 0.22796 0.23773 0.23921 0.24410 0.25366 0.25524 0.25969 0.26609 0.27383 0.27562 0.27890 0.28211 0.28674 0.29857 0.30114 0.30971 0.31674 0.31935 0.32203 0.32716 0.32869 0.33169 0.34279 0.35973 0.36088 0.36843 0.37848 0.38894 0.39913 0.40158 0.40713 0.42052 0.42616 0.43085 0.43806 0.44348 0.45820 0.46872 0.47484 0.48088 0.48590 0.49280 0.49681 0.49904 0.51112 0.52146 0.53518 0.56083 0.56677 0.59107 0.59955 0.61764 0.62057 0.64079 0.64824 0.66731 0.69065 0.70767 0.73094 0.74769 0.76667 0.77173 0.78877 0.78900 0.81280 0.81914 0.83169 0.84729 0.86105 0.87096 0.88781 0.89495 0.90139 0.92182 0.93552 0.94373 0.95588 0.96939 0.98620 0.99927 1.00478 1.01221 1.02689 1.03218 1.04178 1.05103 1.05829 1.08004 1.08533 1.09283 1.10440 1.11588 1.12725 1.13165 1.15589 1.16865 1.17189 1.18024 1.19791 1.20291 1.22905 1.25192 1.25744 1.32433 1.36316 1.38827 1.45407 1.53664 1.57139 1.61311 1.70374 1.73094 5.11082 5.12898 5.21919 7.45036 22.29668 22.37523 22.40758 22.47863 22.50558 22.55844 22.56240 22.57354 22.58653 22.62536 22.64387 22.64522 22.67009 22.71097 31.44723 31.48366 31.52144 41.50375 41.54748 41.56313 191.70483 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 40 41 42 S O O O N N N 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 H H H 0.327527 -0.264621 -0.241858 -0.212925 -0.223434 -0.214453 -0.411006 -0.430594 0.524364 -0.341109 0.218529 -0.351186 -0.540658 -0.350216 0.255376 -0.338240 -0.346548 -0.763848 0.190145 -0.693395 -0.699140 0.233724 0.271761 0.239078 0.243199 0.185161 0.242413 0.212309 0.225042 0.210060 0.195638 0.202379 0.199425 0.352310 0.300511 0.293517 0.212580 0.223935 0.218688 0.212114 0.217671 0.215777 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 S O O O N N N C C C C C C C C C C C C C C 0.327527 -0.264621 -0.241858 -0.212925 -0.223434 -0.214453 -0.058695 0.074890 0.524364 0.141168 0.218529 0.076388 -0.540658 0.087135 0.255376 0.067457 0.055256 -0.169820 0.190145 -0.038192 -0.053579 0.00000 6.74098444e-01 1.28160505e+00 -4.40655515e-01 2.59147304e+02 -3.86023887e+00 2.26163727e+02 6.75039623e+00 -1.18370989e+01 1.31829666e+02 -6.6589 0.0005 0.0016 0.0022 4.6637 10.7587 25.0432 28.1896 39.6238 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9997 28.0197 39.5785 42.8929 61.6398 68.8114 77.8437 92.8220 108.3007 116.7403 121.9001 136.2253 151.5623 195.8757 213.3498 228.5086 233.7922 247.5725 254.3708 297.8265 314.9772 325.5772 339.7293 366.5723 376.5126 408.9968 418.0716 424.1752 452.7728 472.8792 536.5682 553.4774 601.6407 618.2718 666.8650 683.0159 704.3327 710.9823 734.2822 736.6250 737.4328 755.7074 777.4713 802.5171 820.8926 865.1778 899.8444 902.5836 905.7314 924.4926 933.9885 951.1718 1017.2300 1027.9596 1051.0488 1074.2789 1075.4778 1079.8329 1113.4924 1115.2054 1136.8465 1168.6048 1183.4753 1198.4085 1203.4962 1234.1308 1248.6262 1250.0183 1268.7033 1271.8461 1281.8872 1289.1631 1290.7106 1302.9054 1314.0592 1342.2542 1344.7854 1347.5843 1358.3887 1377.2842 1383.7544 1393.1734 1394.0347 1422.2498 1439.9414 1465.3010 1468.2934 1470.9990 1472.7237 1475.9635 1477.5558 1478.5432 1480.4514 1487.4638 1490.2653 1567.5625 1613.1158 1629.6038 1639.9887 2961.4325 2969.3504 2971.4731 2975.7157 2979.0532 2988.7920 3011.8856 3013.6168 3018.0589 3029.7554 3036.4555 3046.4473 3049.8250 3073.4083 3074.8731 3075.1223 3081.0505 3090.4383 3106.1780 3143.7467 3518.9985 3.8997 4.6013 5.0171 5.5916 1.5494 1.7424 5.6257 5.2813 2.4540 2.6436 5.4992 3.8409 4.9163 4.1075 3.8383 1.1276 1.1293 5.2299 6.6164 5.0665 6.3097 4.4657 2.9676 5.1460 5.6385 4.5653 3.2272 3.8170 5.6361 6.6028 2.7467 6.4097 5.8437 6.5769 2.5458 2.4073 10.4072 4.1534 1.9434 1.1772 2.0787 2.7071 1.3758 1.5482 3.3625 3.7451 1.9174 1.7368 1.8230 1.3174 1.7032 2.9103 3.8598 3.7262 2.3860 2.5741 2.5557 2.7677 2.3490 2.4050 1.3393 2.0896 3.3456 2.5443 3.9878 1.7536 1.2748 1.4892 1.2887 1.2916 2.5011 1.2725 1.0849 1.4076 2.4337 1.3996 1.4408 1.5826 1.6521 1.4251 1.6337 1.2116 1.2283 1.0860 1.1178 1.1191 1.0721 1.2338 1.9782 1.0659 1.0632 1.0420 1.0986 1.0808 1.1044 9.6923 10.2033 9.4129 5.8947 1.0651 1.0580 1.0615 1.0370 1.0362 1.0592 1.0714 1.1001 1.0891 1.0633 1.0582 1.0961 1.1035 1.1009 1.0996 1.1006 1.0996 1.1014 1.1064 1.1010 1.0758 0.0014 0.0021 0.0046 0.0061 0.0035 0.0049 0.0201 0.0268 0.0170 0.0212 0.0481 0.0420 0.0665 0.0929 0.1029 0.0347 0.0364 0.1889 0.2522 0.2648 0.3688 0.2789 0.2018 0.4074 0.4709 0.4499 0.3323 0.4046 0.6808 0.8699 0.4659 1.1569 1.2463 1.4813 0.6670 0.6617 3.0419 1.2370 0.6173 0.3764 0.6660 0.9109 0.4900 0.5875 1.3350 1.6517 0.9147 0.8336 0.8811 0.6634 0.8754 1.5513 2.3532 2.3199 1.5530 1.7503 1.7417 1.9014 1.7159 1.7623 1.0198 1.6813 2.7609 2.1529 3.4031 1.5736 1.1710 1.3710 1.2222 1.2310 2.4215 1.2460 1.0649 1.4079 2.4759 1.4857 1.5352 1.6933 1.7962 1.5928 1.8431 1.3855 1.4064 1.2943 1.3655 1.4156 1.3618 1.5729 2.5280 1.3681 1.3676 1.3421 1.4186 1.4089 1.4451 14.0323 15.6430 14.7277 9.3410 5.5037 5.4963 5.5224 5.4103 5.4180 5.5745 5.7264 5.8863 5.8450 5.7509 5.7484 5.9938 6.0475 6.1268 6.1253 6.1319 6.1499 6.1977 6.2895 6.4113 7.8491 0.1667 0.0712 0.2002 0.2947 0.0235 0.1639 1.3660 2.7229 0.1768 0.6015 6.5915 2.4683 1.4139 0.7895 0.5879 0.0241 0.1769 1.7083 5.9134 1.2278 1.7516 5.1379 11.4419 2.1648 2.4102 3.0519 3.3931 12.6959 15.7585 5.0576 18.6476 1.9017 9.3500 16.4117 35.0555 38.0720 1.9712 3.6319 10.5016 12.3604 37.0150 2.4466 3.0142 0.4894 3.1279 3.1587 4.8080 3.8410 9.7032 17.1374 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