Gaussian 09 GINC-KIMIK2033 CBGUSER 000226389 EM64L-G09RevD.01 9-Jan-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 378.5271999999998 0 1 AuxInfo=1/0/N:16,17,18,10,9,11,23,21,12,13,24,22,20,19,14,15,3,2,1,7,8,4,6,5/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:43ClClClOOOO1O1CCCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s5;s6;s4s7s12;s5s8s13;s10;s12;s13;s6;s1s19;s19;s2s21;s20;s3s22s23;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18313.inp" -scrdir="/scratch/" chk=000226389.chk nprocshared=4 mem=7500MB #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 000226389 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 35 35 35 16 16 16 16 16 12 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 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 3 3 0 0 0 0 0 0 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 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 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 2 3 4 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 23 23 20 22 24 11 14 12 15 13 19 14 15 10 11 25 26 16 27 28 29 30 14 17 31 15 18 32 33 34 35 36 37 38 39 40 41 20 21 23 22 42 24 24 43 1.7251 1.7288 1.7287 1.421 1.37 1.4192 1.3707 1.4191 1.3716 1.2242 1.2242 1.5261 1.5221 1.0974 1.0972 1.5203 1.0962 1.0962 1.0963 1.0964 1.5153 1.5186 1.0971 1.5153 1.5187 1.098 1.0947 1.0945 1.0948 1.0961 1.0945 1.0951 1.096 1.0944 1.0951 1.3948 1.3948 1.3949 1.3947 1.0876 1.395 1.3949 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 10 10 10 11 11 25 9 9 9 16 16 27 4 4 4 9 9 29 5 5 5 14 14 17 6 6 6 15 15 18 4 4 7 5 5 8 10 10 10 33 33 34 12 12 12 36 36 37 13 13 13 39 39 40 6 6 20 1 1 19 19 19 22 2 2 21 20 20 24 3 3 22 4 5 6 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 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 21 21 21 22 22 22 23 23 23 24 24 24 14 15 19 11 25 26 25 26 26 16 27 28 27 28 28 9 29 30 29 30 30 14 17 31 17 31 31 15 18 32 18 32 32 7 12 12 8 13 13 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 21 21 19 23 23 22 42 42 21 24 24 24 43 43 22 23 23 115.9239 115.9883 116.8906 111.664 110.2316 110.2883 109.2306 109.4269 105.8255 111.493 109.8536 109.8932 109.2399 109.0377 107.221 108.8434 109.4673 109.3903 109.9916 110.0213 109.1123 108.6627 108.1124 110.9047 111.4025 106.5581 111.1919 108.6672 108.112 111.7522 111.4025 107.838 109.0975 125.404 110.0624 124.5208 125.3429 110.1276 124.5168 111.0099 110.2588 110.9888 108.0781 108.3159 108.0835 110.825 111.6494 111.068 107.9361 106.8542 108.3221 110.8793 111.7514 110.6548 108.0023 106.9161 108.4628 121.2277 118.7658 120.0066 120.9418 119.0573 120.0009 119.9932 120.0087 119.9945 117.8211 122.1688 120.01 119.9984 119.8961 120.1055 122.1667 117.8424 119.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 15 15 15 12 12 19 19 19 13 13 11 11 11 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 5 5 17 17 31 31 5 5 5 14 14 14 31 31 31 6 6 18 18 32 32 6 6 6 15 15 15 32 32 32 6 6 21 21 6 6 20 20 1 1 19 19 19 19 42 42 2 2 21 21 20 20 43 43 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 11 14 14 12 12 12 15 15 13 13 13 19 19 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 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 9 29 30 7 12 14 17 31 8 13 15 18 32 20 21 16 27 28 16 27 28 16 27 28 4 29 30 4 29 30 4 29 30 33 34 35 33 34 35 33 34 35 4 7 4 7 4 7 36 37 38 36 37 38 36 37 38 5 8 5 8 5 8 39 40 41 39 40 41 39 40 41 1 23 1 23 22 42 22 42 24 43 24 43 2 24 2 24 3 23 3 23 3 22 3 22 -179.9976 -59.7473 59.7621 -0.0034 -178.7468 -148.5884 90.3656 -31.78 0.0039 -178.7462 -118.5841 120.3674 0.2926 -120.0038 60.0058 178.234 -60.52 57.2162 56.6258 177.8718 -64.3919 -59.8686 61.3773 179.1136 -179.3468 60.7274 -59.4972 -57.1618 -177.0875 62.6878 58.2608 -61.665 178.1103 -60.3439 179.9146 60.1801 178.0535 58.3121 -61.4225 61.1718 -58.5696 -178.3041 176.5482 -2.2087 -64.451 116.7921 56.9884 -121.7685 59.9723 -179.6656 -58.6446 -59.3562 61.0059 -177.9731 -178.0586 -57.6964 63.3246 176.5476 -2.2149 -64.4491 116.7883 55.2394 -123.5232 59.8539 -179.5937 -58.6101 -59.48 61.0723 -177.944 -178.4193 -57.867 63.1167 -0.0057 -179.9918 179.9845 -0.0015 179.9991 0.6851 0.0086 -179.3054 -179.993 0.01 -0.0067 179.9964 -179.9907 -0.0075 -0.6766 179.3066 -0.0084 179.9817 -179.9908 -0.0007 179.9983 0.0078 -0.0047 -179.9953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 258 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 43 43 43 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= 18915 NPrTT= 93223 LenC2= 13396 LenP2D= 40019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 3.46D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00121 0.00292 0.00423 0.00472 0.00493 0.00503 0.00576 0.00692 0.01081 0.01982 0.02098 0.02148 0.02156 0.02156 0.02158 0.02165 0.02172 0.02183 0.02308 0.02700 0.03516 0.03635 0.03725 0.03978 0.04210 0.04670 0.04906 0.04927 0.05230 0.05413 0.05508 0.05575 0.05603 0.05671 0.05745 0.05800 0.05873 0.05888 0.06112 0.08130 0.08178 0.08304 0.08358 0.11247 0.12075 0.12190 0.13615 0.15359 0.15789 0.15998 0.16003 0.16007 0.16018 0.16023 0.16042 0.16067 0.16146 0.16231 0.17635 0.17888 0.18969 0.20026 0.20447 0.21894 0.21975 0.22134 0.23509 0.23683 0.24312 0.24836 0.25024 0.25030 0.25091 0.25178 0.25355 0.25920 0.25949 0.27014 0.29224 0.29843 0.30211 0.30290 0.30617 0.30706 0.31217 0.32178 0.32664 0.32895 0.33959 0.33976 0.33994 0.34019 0.34083 0.34092 0.34113 0.34120 0.34130 0.34203 0.34245 0.34260 0.34276 0.34296 0.34320 0.34360 0.34749 0.34896 0.35126 0.37827 0.40236 0.41951 0.42606 0.43002 0.43435 0.46520 0.46595 0.47885 0.48580 0.50045 0.52505 0.58023 0.93163 0.95300 RFO step: Lambda=-9.56603365D-09. 1 2 3 0.00482677 0.00000987 0.00000000 0.00000219 0.00000003 0.00000003 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.41564 3.42359 3.41725 2.83575 2.61780 2.80556 2.65321 2.79381 2.63413 2.36045 2.35078 2.92567 2.88614 2.09141 2.09186 2.91699 2.09547 2.09518 2.08941 2.08909 2.91206 2.89560 2.08969 2.90640 2.89437 2.09024 2.08997 2.08796 2.09011 2.08451 2.08289 2.08417 2.08289 2.08557 2.08301 2.68545 2.67748 2.65141 2.66334 2.06464 2.65945 2.66834 2.06505 2.03020 2.02709 2.06722 1.94528 1.91616 1.91533 1.90799 1.90956 1.86788 1.95952 1.91110 1.91096 1.91107 1.91104 1.85736 1.87134 1.88735 1.88449 1.96340 1.96274 1.89155 1.88329 1.86755 1.90227 1.97644 1.88407 1.94820 1.93694 1.85119 1.91635 1.91229 1.90384 1.94314 2.17609 1.90571 2.20139 2.16715 1.90460 2.21091 1.93793 1.94190 1.93808 1.88171 1.87972 1.88191 1.93420 1.91247 1.91730 1.90195 1.89649 1.90101 1.91650 1.91911 1.91549 1.89855 1.90530 1.90873 2.03807 2.17641 2.06864 2.08829 2.07949 2.11540 2.09641 2.11707 2.06967 2.05763 2.11662 2.10894 2.09139 2.09697 2.09483 2.12728 2.07033 2.08557 3.14030 -1.02171 1.02151 0.01352 -3.12816 -1.29374 2.85717 0.74796 -0.15385 2.95483 -1.22015 2.98740 0.88602 -3.11588 0.01354 3.13996 -1.01665 1.01352 1.02326 -3.13335 -1.10318 -1.02511 1.10146 3.13163 3.14038 1.06770 -1.07401 -1.02136 -3.09404 1.04744 1.01891 -1.05377 3.08771 -1.05087 3.13635 1.04004 3.10573 1.00976 -1.08655 1.07553 -1.02044 -3.11675 3.09855 -0.04313 -1.12093 2.02057 1.04508 -2.09660 1.03044 3.12996 -1.06542 -1.04238 1.05714 -3.13823 3.11021 -1.07345 1.01435 2.31231 -0.86324 -1.93240 1.17523 0.19876 -2.97679 1.02608 3.11448 -1.06838 -1.06571 1.02268 3.12301 3.10998 -1.08480 1.01552 -0.00551 3.13574 -3.13571 0.00554 -3.13507 0.01556 -0.00586 -3.13840 3.13857 -0.00266 -0.00268 3.13927 -3.13619 0.00342 -0.00340 3.13621 -0.00007 3.13908 -3.13961 -0.00047 3.13931 0.00009 -0.00264 3.14132 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00082 0.00086 0.00080 0.00088 0.00081 0.00002 0.00002 0.00004 0.00005 0.00004 0.00006 -0.00002 -0.00002 0.00000 0.00002 0.00005 -0.00001 0.00002 -0.00005 -0.00007 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00005 -0.00003 0.00000 -0.00001 -0.00007 0.00010 -0.00023 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00004 0.00006 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00004 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00007 -0.00005 0.00004 0.00003 -0.00001 0.00000 -0.00004 -0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00004 -0.00008 0.00007 -0.00009 0.00010 0.00004 0.00009 -0.00002 0.00009 -0.00017 0.00002 0.00000 0.00015 0.00001 0.00005 -0.00015 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00012 0.00011 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00006 0.00001 -0.00002 -0.00004 0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00269 -0.00287 -0.00283 0.00010 -0.00004 0.00101 0.00117 0.00114 -0.00034 -0.00061 0.00053 0.00063 0.00064 -0.00036 -0.00041 0.00010 0.00007 0.00009 0.00005 0.00002 0.00004 0.00007 0.00004 0.00006 -0.00077 -0.00059 -0.00065 -0.00070 -0.00053 -0.00058 -0.00075 -0.00057 -0.00063 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00078 -0.00091 -0.00085 -0.00098 -0.00094 -0.00108 -0.00002 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00008 0.00010 0.00012 0.00286 0.00257 0.00286 0.00258 0.00271 0.00243 -0.00059 -0.00060 -0.00052 -0.00069 -0.00071 -0.00062 -0.00054 -0.00056 -0.00047 -0.00003 0.00002 0.00002 0.00007 0.00002 -0.00008 -0.00003 -0.00014 -0.00001 -0.00002 -0.00006 -0.00007 -0.00008 -0.00003 0.00002 0.00008 0.00011 0.00010 0.00005 0.00004 -0.00001 0.00000 0.00000 0.00001 3.41563 3.42353 3.41722 2.83576 2.61779 2.80549 2.65332 2.79358 2.63412 2.36044 2.35075 2.92565 2.88614 2.09140 2.09186 2.91699 2.09547 2.09517 2.08941 2.08906 2.91204 2.89562 2.08967 2.90636 2.89443 2.09025 2.08996 2.08796 2.09010 2.08451 2.08289 2.08415 2.08290 2.08555 2.08301 2.68541 2.67750 2.65140 2.66335 2.06464 2.65944 2.66833 2.06503 2.03020 2.02702 2.06717 1.94532 1.91619 1.91531 1.90799 1.90953 1.86785 1.95951 1.91110 1.91099 1.91105 1.91103 1.85736 1.87130 1.88727 1.88456 1.96331 1.96284 1.89159 1.88338 1.86752 1.90235 1.97627 1.88409 1.94820 1.93709 1.85119 1.91640 1.91214 1.90382 1.94310 2.17610 1.90569 2.20139 2.16715 1.90448 2.21102 1.93794 1.94189 1.93808 1.88170 1.87972 1.88190 1.93415 1.91252 1.91731 1.90196 1.89647 1.90100 1.91645 1.91916 1.91550 1.89853 1.90526 1.90876 2.03807 2.17639 2.06866 2.08830 2.07947 2.11541 2.09639 2.11707 2.06969 2.05765 2.11661 2.10893 2.09137 2.09698 2.09483 2.12730 2.07029 2.08559 3.13761 -1.02458 1.01869 0.01361 -3.12820 -1.29273 2.85834 0.74910 -0.15419 2.95422 -1.21962 2.98803 0.88666 -3.11624 0.01312 3.14006 -1.01658 1.01361 1.02331 -3.13333 -1.10313 -1.02505 1.10150 3.13170 3.13961 1.06710 -1.07466 -1.02206 -3.09457 1.04685 1.01816 -1.05434 3.08708 -1.05093 3.13629 1.03999 3.10568 1.00972 -1.08658 1.07549 -1.02047 -3.11678 3.09777 -0.04404 -1.12178 2.01959 1.04414 -2.09768 1.03042 3.12996 -1.06539 -1.04239 1.05714 -3.13820 3.11029 -1.07336 1.01448 2.31516 -0.86067 -1.92954 1.17782 0.20147 -2.97436 1.02550 3.11388 -1.06890 -1.06640 1.02198 3.12238 3.10944 -1.08536 1.01505 -0.00554 3.13576 -3.13569 0.00561 -3.13505 0.01548 -0.00589 -3.13854 3.13856 -0.00268 -0.00274 3.13920 -3.13627 0.00339 -0.00338 3.13629 0.00004 3.13918 -3.13956 -0.00043 3.13930 0.00009 -0.00264 3.14133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.021785 0.004827 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.206998e-08 Optimization completed on the basis of negligible forces. -- 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 2 3 4 4 5 5 6 6 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 16 16 16 17 17 17 18 18 18 19 19 20 21 21 22 23 23 20 22 24 11 14 12 15 13 19 14 15 10 11 25 26 16 27 28 29 30 14 17 31 15 18 32 33 34 35 36 37 38 39 40 41 20 21 23 22 42 24 24 43 1.8075 1.8117 1.8083 1.5006 1.3853 1.4846 1.404 1.4784 1.3939 1.2491 1.244 1.5482 1.5273 1.1067 1.107 1.5436 1.1089 1.1087 1.1057 1.1055 1.541 1.5323 1.1058 1.538 1.5316 1.1061 1.106 1.1049 1.106 1.1031 1.1022 1.1029 1.1022 1.1036 1.1023 1.4211 1.4169 1.4031 1.4094 1.0926 1.4073 1.412 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 13 10 10 10 11 11 25 9 9 9 16 16 27 4 4 4 9 9 29 5 5 5 14 14 17 6 6 6 15 15 18 4 4 7 5 5 8 10 10 10 33 33 34 12 12 12 36 36 37 13 13 13 39 39 40 6 6 20 1 1 19 19 19 22 2 2 21 20 20 24 3 3 22 4 5 6 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 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 21 21 21 22 22 22 23 23 23 24 24 24 14 15 19 11 25 26 25 26 26 16 27 28 27 28 28 9 29 30 29 30 30 14 17 31 17 31 31 15 18 32 18 32 32 7 12 12 8 13 13 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 21 21 19 23 23 22 42 42 21 24 24 24 43 43 22 23 23 116.3221 116.144 118.443 111.4562 109.7879 109.7402 109.3198 109.4098 107.0215 112.2721 109.4978 109.4898 109.4961 109.4944 106.4187 107.22 108.1371 107.9734 112.4943 112.4567 108.3777 107.9044 107.0027 108.9919 113.2418 107.949 111.6235 110.9784 106.0651 109.7985 109.5661 109.0821 111.334 124.6808 109.1889 126.1303 124.1684 109.1255 126.6758 111.0351 111.2625 111.0438 107.8141 107.6998 107.8253 110.8214 109.5766 109.8532 108.9736 108.6609 108.9196 109.8073 109.9566 109.7494 108.7788 109.1655 109.3619 116.7728 124.6992 118.5244 119.6501 119.1462 121.2037 120.1156 121.299 118.5834 117.8935 121.2731 120.8332 119.8276 120.1473 120.0251 121.8842 118.6211 119.4946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 15 15 15 12 12 19 19 19 13 13 11 11 11 25 25 25 26 26 26 10 10 10 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 5 5 17 17 31 31 5 5 5 14 14 14 31 31 31 6 6 18 18 32 32 6 6 6 15 15 15 32 32 32 6 6 21 21 6 6 20 20 1 1 19 19 19 19 42 42 2 2 21 21 20 20 43 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 11 14 14 12 12 12 15 15 13 13 13 19 19 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 16 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 9 29 30 7 12 14 17 31 8 13 15 18 32 20 21 16 27 28 16 27 28 16 27 28 4 29 30 4 29 30 4 29 30 33 34 35 33 34 35 33 34 35 4 7 4 7 4 7 36 37 38 36 37 38 36 37 38 5 8 5 8 5 8 39 40 41 39 40 41 39 40 41 1 23 1 23 22 42 22 42 24 43 24 43 2 24 2 24 3 23 3 23 3 22 3 179.9259 -58.5396 58.5284 0.7744 -179.2304 -74.1258 163.7037 42.8549 -8.8147 169.2993 -69.9095 171.1656 50.765 -178.5269 0.7755 179.9065 -58.2498 58.0705 58.6287 -179.5276 -63.2073 -58.7346 63.1091 179.4294 179.9304 61.1745 -61.5364 -58.5195 -177.2754 60.0137 58.3794 -60.3765 176.9126 -60.2101 179.6998 59.5898 177.9451 57.8551 -62.255 61.6232 -58.4668 -178.5768 177.5337 -2.4711 -64.2248 115.7703 59.8786 -120.1262 59.0398 179.3334 -61.044 -59.7237 60.5699 -179.8075 178.202 -61.5044 58.1182 132.4855 -49.4602 -110.7184 67.3359 11.3883 -170.5574 58.7902 178.4467 -61.2137 -61.061 58.5955 178.9351 178.1888 -62.1547 58.1849 -0.3157 179.6647 -179.6629 0.3175 -179.6266 0.8917 -0.3355 -179.8172 179.8267 -0.1526 -0.1538 179.8669 -179.6904 0.1959 -0.1947 179.6916 -0.0039 179.8558 -179.8864 -0.0267 179.8692 0.0049 -0.1514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 378.5271999999998 AuxInfo=1/0/N:16,17,18,10,9,11,23,21,12,13,24,22,20,19,14,15,3,2,1,7,8,4,6,5/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:43ClClClOOOO1O1CCCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s5;s6;s4s7s12;s5s8s13;s10;s12;s13;s6;s1s19;s19;s2s21;s20;s3s22s23;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.242724 0.000000 5.359279 3.235764 0.000000 9.830792 9.398676 11.828231 0.000000 6.373100 6.471557 8.456713 3.587294 0.000000 3.008543 5.056183 5.889251 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3.821344 3.818738 2.522670 2.526433 4.958360 4.961668 8.353272 11.629529 1.786517 0.000000 14.389574 12.458715 15.094424 5.155358 8.788777 11.874200 6.985176 9.092691 2.830092 2.198215 4.245736 7.434118 10.732229 6.466625 9.412024 1.106037 7.425652 10.819324 12.365224 13.570187 11.921091 12.734924 14.287385 13.897816 3.162967 2.615085 2.548248 3.107197 4.488894 4.830680 7.480140 10.974122 1.786133 1.786705 0.000000 8.887801 5.670156 8.734364 3.382443 2.671180 6.094291 3.516759 4.780584 5.448756 6.797010 4.584892 2.183179 4.894589 2.830069 4.057732 7.853240 1.103075 5.689365 6.213725 7.582407 5.345583 6.113553 8.140752 7.495866 5.793188 5.093616 6.771422 7.311077 4.481311 5.266253 3.110664 4.483558 8.144739 8.804455 7.655038 0.000000 9.434823 6.044482 8.996740 2.677145 3.390937 6.829828 3.941401 4.872187 4.467714 5.955152 4.014878 2.166697 5.788738 2.817249 4.571324 6.787376 1.102220 6.640838 6.850526 8.119105 5.971397 6.583491 8.578331 7.890698 4.576187 4.024156 6.167515 6.540568 4.269615 4.793757 2.539399 5.641872 6.909089 7.827183 6.547288 1.795069 0.000000 8.217743 4.287127 7.331009 3.962245 2.673175 5.739168 4.456180 4.456908 6.094624 7.591156 5.411996 2.170740 4.882922 3.513329 3.895502 8.505220 1.102893 6.035598 5.504027 6.735691 4.433859 4.914462 7.061574 6.262186 6.121496 5.771730 7.798919 8.060856 5.636874 5.993825 2.522412 4.567934 8.575773 9.542455 8.321196 1.792113 1.794318 0.000000 4.772115 7.498272 8.626021 6.014318 3.900174 2.631100 4.092430 2.911443 7.976869 8.850369 6.557570 4.902118 2.169079 4.792306 2.752911 10.284677 6.224103 1.102220 3.996463 4.885740 4.857197 6.224312 6.246194 6.822814 8.049117 8.548927 8.978185 8.504026 6.679039 6.022621 5.115684 3.097976 10.381630 10.963696 10.773460 6.323301 7.038883 6.559873 0.000000 6.041531 7.390772 9.101885 5.350060 3.263200 3.378082 3.135593 3.408330 7.365249 8.233138 5.861920 4.290905 2.172047 4.027762 2.735387 9.719720 5.376956 1.103636 4.593389 5.769954 5.039133 6.444448 7.029095 7.321928 7.660099 7.793781 8.173164 8.045351 5.721983 5.539179 4.877234 2.545316 9.986503 10.395100 10.088274 5.195282 6.227006 5.849667 1.793346 0.000000 4.806441 7.309679 8.466944 6.970735 4.268186 2.650692 4.870328 4.146236 9.071363 9.975476 7.590673 5.561121 2.168385 5.622481 3.469178 11.448235 6.596792 1.102280 3.926717 4.829921 4.724789 6.067652 6.149460 6.682336 9.278847 9.500614 9.955601 9.743988 7.508416 7.225214 6.009321 2.516110 11.655748 12.134009 11.831966 6.454268 7.555469 6.827457 1.796565 1.799908 0.000000 4.990048 2.852792 4.974802 6.013026 2.504872 2.786125 5.224894 3.527582 8.436520 9.828297 7.343155 3.644193 2.607505 4.915093 2.638562 10.991867 4.006455 4.123434 2.193075 3.442909 1.092560 2.157186 3.917077 3.426364 8.392191 8.475276 10.039859 9.969914 7.555917 7.459894 3.805388 2.239196 11.008960 11.957341 11.066789 4.272234 5.019060 3.486101 4.715284 4.548299 4.575764 0.000000 2.902221 4.987475 2.896906 10.294880 7.118588 4.565402 9.480803 6.558913 12.561591 13.902105 11.539669 8.139059 5.888022 9.287458 6.394848 15.001466 8.763156 6.949659 3.448703 2.168596 3.917718 3.427111 1.092775 2.175353 12.233879 12.799260 14.310451 13.808173 11.966638 11.353195 7.809628 6.066448 14.777410 15.948753 15.244566 9.227006 9.620203 8.114223 7.016857 7.934445 6.932822 5.009834 0.000000 0.3099632 0.0667041 0.0586252 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= 263 263 263 263 263 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 18915 NPrTT= 93223 LenC2= 13942 LenP2D= 41288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.16D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2375.32152920418 -2375.26452520973 0.057003994457 -2375.64742411188 -0.382898902151 -2375.53027369536 0.117150416513 -2375.82559001906 -0.295316323700 -2375.85189523824 -0.026305219173 -2375.85316268470 -0.001267446465 -2375.85356195649 -0.000399271785 -2375.85358713502 -0.000025178533 -2375.85359441067 -0.000007275652 -2375.85365693843 -0.000062527755 -2375.85365965302 -0.000002714598 -2375.85365833727 0.000001315751 -2375.85366014170 -0.000001804427 -2375.85366018035 -0.000000038652 -2375.85366018204 -0.000000001688 -2375.85366018223 -0.000000000193 -2375.85366018227 -0.000000000031 -2375.85366018 18 2.369099846899e+03 -1.043073773451e+04 3.273397042939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 983040000 MDV= 982852275 LenX= 982852275 LenY= 982760630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.67231246e+00 2.90758068e-01 5.38847710e-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 43 17 17 17 8 8 8 8 8 6 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 1 -0.000910867 -0.039211064 -0.002908307 0.000717056 0.038752200 0.003027718 -0.031356595 0.020767849 0.008964925 -0.020166575 0.015321170 -0.018949203 -0.010848500 -0.016173322 0.019783810 -0.012720803 -0.018189516 -0.018980423 0.005598640 -0.022874850 0.028872515 0.005217170 0.010014981 -0.034284930 -0.006354805 0.000422927 -0.001406238 -0.001563715 0.000597309 -0.000926630 0.032615301 -0.004860111 0.008268191 0.025309795 0.015354140 -0.010790749 0.018401381 -0.003068221 0.015043861 -0.017009874 0.007922995 -0.013378780 -0.014285259 -0.006095214 0.014909957 0.005438828 0.000129419 0.000365538 0.000915821 0.013722748 -0.000901999 0.005341024 -0.011604412 0.004937978 0.006989669 0.008877783 -0.000647256 -0.006876783 0.017961475 0.000788017 -0.001034151 0.006250865 0.001441365 0.005768111 -0.017364030 -0.002193598 -0.003716539 -0.004774903 -0.001113762 0.011050079 -0.012445340 -0.003726792 0.000077826 -0.002777278 -0.006317991 -0.000142643 0.006875510 0.001538560 -0.000076209 0.000667356 0.008035591 -0.000284239 -0.008039241 0.001140719 -0.000109875 -0.001531967 0.007751033 0.000091998 -0.007241919 0.002820432 -0.003151522 0.000911329 -0.007561866 -0.002694670 0.004875472 0.005209757 0.000370445 -0.001123224 -0.007052553 0.007391265 -0.000727419 0.001007392 0.000462942 0.007149221 -0.000643347 0.000602225 -0.000410205 0.006090885 0.004210093 0.001292906 -0.002780591 -0.003845063 0.000164525 -0.005220921 0.001022030 -0.001868552 -0.005016924 0.004755180 0.002058901 0.003410206 -0.005244757 -0.000032136 0.002641955 0.003168090 0.001580584 -0.001947619 -0.003121521 -0.001258740 0.000700074 0.039211064 0.011179485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2375.88964172553 -2375.88964991739 -0.000008191857 -2375.88989272650 -0.000242809112 -2375.88988703971 0.000005686783 -2375.88989532472 -0.000008285007 -2375.88989535201 -0.000000027288 -2375.88989575039 -0.000000398382 -2375.88989576347 -0.000000013080 -2375.88989576379 -0.000000000318 -2375.88989576383 -0.000000000036 -2375.88989576392 -0.000000000091 -2375.88989576 11 2.367358496566e+03 -1.048317132582e+04 3.300927555660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295872 IEndB= 295872 NGot= 983040000 MDV= 982852275 LenX= 982852275 LenY= 982760630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V -100.719533 -100.716993 -100.712608 -18.829907 -18.824148 -18.818793 -18.784398 -18.780838 -10.048488 -10.046754 -9.999643 -9.996039 -9.993976 -9.991205 -9.986658 -9.983225 -9.967458 -9.944353 -9.940546 -9.914535 -9.910440 -9.909078 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6PY 6PZ 8 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|43 H 1S|2S 0.74384 1.22401 0.97482 1.00989 1.09342 0.92370 1.80250 1.78242 1.80234 0.22722 0.22884 0.22757 0.92165 0.66533 0.91584 0.93502 0.56976 0.95413 0.74384 1.22401 0.97483 1.00987 1.09225 0.92399 1.80224 1.78277 1.80231 0.22735 0.22883 0.22759 0.91719 0.66954 0.91528 0.93721 0.57776 0.95574 0.74384 1.22401 0.97480 1.00996 1.09294 0.92187 1.79368 1.79390 1.79973 0.22806 0.22780 0.22781 0.80786 0.81297 0.88222 0.78048 0.77410 0.90766 1.13240 0.85926 0.95105 0.90012 0.98614 1.20529 1.22427 0.16727 0.41296 0.42866 1.13243 0.85922 0.95032 0.91525 1.09827 1.09658 1.21601 0.32909 0.27254 0.40851 1.13236 0.85928 0.94832 0.91540 1.05878 1.14656 1.21803 0.25719 0.33264 0.37448 1.13254 0.85914 0.97760 0.85881 1.29955 1.04309 1.03111 0.43989 0.25858 0.32582 1.13255 0.85910 0.98074 0.85159 1.13737 1.18595 1.04855 0.36902 0.39026 0.23681 1.17427 0.81424 0.72596 0.61293 0.85830 0.89786 0.91276 0.05388 0.14833 0.16988 1.17430 0.81432 0.72383 0.60916 0.84870 0.89505 0.90840 0.06038 0.15210 0.15983 1.17445 0.81413 0.75002 0.62507 0.71701 0.89199 0.96277 0.02124 0.13347 0.17007 1.17443 0.81396 0.74440 0.60050 0.73600 0.87394 0.94444 0.04764 0.03599 0.12397 1.17443 0.81398 0.74569 0.59973 0.74931 0.94398 0.86127 0.04253 0.11869 0.07761 1.17463 0.81396 0.80821 0.22869 0.84942 0.83066 0.75979 0.05091 0.08226 0.13606 1.17465 0.81384 0.80901 0.25267 0.82073 0.77334 0.83833 0.08925 0.08642 0.07713 1.17426 0.81438 0.72502 0.68603 0.89167 0.90487 0.90519 0.17825 0.20242 0.20285 1.17421 0.81431 0.72579 0.70611 0.94671 0.84781 0.92962 0.22073 0.12831 0.20424 1.17420 0.81428 0.72546 0.71689 0.93427 0.85655 0.93561 0.19746 0.13667 0.22134 1.17440 0.81400 0.77544 0.23470 0.84886 0.86230 0.83900 -0.12718 -0.05131 0.06194 1.17440 0.81395 0.73538 0.74553 0.90658 0.78046 0.87408 0.13289 -0.00997 0.21401 1.17427 0.81409 0.74706 0.50619 0.91437 0.88698 0.85036 0.17259 -0.03757 0.24269 1.17444 0.81391 0.73688 0.71046 0.90398 0.77917 0.86569 -0.00221 -0.02768 0.15949 1.17436 0.81406 0.75312 0.50716 0.90762 0.88794 0.82857 0.16810 -0.05597 0.20010 1.17440 0.81399 0.73700 0.68567 0.84097 0.86220 0.85727 -0.01052 0.00924 0.15367 0.51142 0.27594 0.51168 0.28147 0.51350 0.28912 0.51337 0.28678 0.51258 0.26236 0.51209 0.25648 0.50563 0.22386 0.51210 0.23579 0.51048 0.27569 0.51087 0.26786 0.51057 0.27746 0.50764 0.25909 0.50551 0.25262 0.50748 0.25083 0.50551 0.24206 0.50470 0.25013 0.50760 0.25339 0.50763 0.19073 0.50596 0.21046 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 43 Cl Cl Cl O O O O O C 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 H -0.002306 -0.012602 -0.003699 -0.267420 -0.278218 -0.243045 -0.226128 -0.191936 -0.368421 -0.346069 -0.260231 -0.095254 -0.127223 0.265412 0.264616 -0.684944 -0.697813 -0.712738 0.567853 -0.367310 -0.271039 -0.114114 -0.185064 -0.123889 0.212644 0.206850 0.197383 0.199850 0.225054 0.231429 0.270509 0.252113 0.213828 0.221273 0.211970 0.233274 0.241872 0.241691 0.252436 0.245174 0.239009 0.301643 0.283583 0.00000 2.06999818e+00 5.69444011e-01 6.82586032e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2614 1.4474 1.7350 5.7260 -143.7978 -168.3783 -162.8888 7.6553 -3.0391 -0.8799 14.5571 -10.0233 -4.5338 7.6553 -3.0391 -0.8799 374.0552 -53.5812 94.1052 88.6312 -37.9162 13.5001 45.8386 -20.2416 45.2294 5.2526 -17420.7148 -3207.3765 -1076.7287 189.8000 -558.2866 114.9525 180.6522 -652.2264 183.6403 -3825.9207 -3287.4926 -720.5104 146.9481 -234.6381 60.9136 0 -2375.8898958 5.139E-9 8.647E-6 10.8228672,-7.4520843,-3.3707828,5.6915138,-2.2595191,-0.6542046 C01[X(C16H19Cl3O5)] 2.0699982 0.569444 0.682586 @ -0.000000179 0.000007433 0.000001022 -0.000003598 -0.000010025 -0.000003903 0.000010822 -0.000008863 0.000003024 0.000016482 0.000030838 0.000005544 0.000002588 -0.000005361 -0.000004382 -0.000020522 -0.000016404 -0.000000452 0.000003983 0.000018668 -0.000012516 -0.000002382 -0.000002152 0.000004612 0.000004232 -0.000002842 -0.000001518 -0.000002702 -0.000002923 -0.000000066 -0.000000078 -0.000020047 -0.000008362 -0.000004610 0.000001058 0.000000715 0.000025323 0.000019250 0.000008981 -0.000027829 -0.000040975 0.000016688 -0.000005666 0.000007959 -0.000001551 -0.000000648 0.000001382 0.000002662 0.000004415 -0.000008445 -0.000003878 0.000006576 0.000002642 -0.000004293 -0.000012961 -0.000003742 -0.000013012 0.000014369 -0.000006407 0.000009335 0.000001808 0.000012962 -0.000004116 0.000014060 0.000008184 0.000006794 -0.000002809 0.000008714 -0.000001163 -0.000018045 0.000002587 -0.000010720 -0.000001335 -0.000002773 0.000000975 -0.000000120 -0.000000879 -0.000002669 -0.000000333 -0.000000386 0.000000698 0.000001549 0.000001727 0.000000922 0.000003244 0.000009010 -0.000000147 -0.000002147 0.000000713 0.000007548 0.000004457 0.000003298 0.000000118 -0.000001004 -0.000001342 -0.000002156 0.000000666 -0.000001568 0.000000773 -0.000000784 -0.000002721 -0.000000757 0.000000772 -0.000003670 0.000000530 0.000001909 0.000005167 -0.000001071 -0.000001376 0.000000845 -0.000001111 -0.000000056 -0.000000642 0.000000716 0.000000035 -0.000000230 0.000003284 -0.000004197 0.000001181 0.000002878 -0.000003929 0.000000231 -0.000001415 -0.000001154 -0.000001240 0.000001270 0.000001176 -0.000000211 0.000000164 378.5271999999998 AuxInfo=1/0/N:16,17,18,10,9,11,23,21,12,13,24,22,20,19,14,15,3,2,1,7,8,4,6,5/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:43ClClClOOOO1O1CCCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s5;s6;s4s7s12;s5s8s13;s10;s12;s13;s6;s1s19;s19;s2s21;s20;s3s22s23;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000226389 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H19Cl3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 378.5271999999998 0 1 AuxInfo=1/0/N:16,17,18,10,9,11,23,21,12,13,24,22,20,19,14,15,3,2,1,7,8,4,6,5/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:43ClClClOOOO1O1CCCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s5;s6;s4s7s12;s5s8s13;s10;s12;s13;s6;s1s19;s19;s2s21;s20;s3s22s23;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19743.inp" -scrdir="/scratch/" chk=000226389-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 000226389 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 35 35 35 16 16 16 16 16 12 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 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 3 3 0 0 0 0 0 0 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 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 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| 0.000113 0.000038 0.092341 0.025933 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.264598e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2438.9954168062 302 688 302 103 103 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 43 43 43 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 0 378.5271999999998 AuxInfo=1/0/N:16,17,18,10,9,11,23,21,12,13,24,22,20,19,14,15,3,2,1,7,8,4,6,5/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:43ClClClOOOO1O1CCCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s5;s6;s4s7s12;s5s8s13;s10;s12;s13;s6;s1s19;s19;s2s21;s20;s3s22s23;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.421506 0.000000 5.534169 3.302993 0.000000 9.397579 7.837100 10.373950 0.000000 6.355769 4.929305 7.328769 3.662872 0.000000 2.961185 5.255391 6.039817 6.765218 3.539218 0.000000 8.117454 7.667140 10.015680 2.334179 2.764064 5.319948 0.000000 5.298707 5.925113 7.448810 4.155719 2.341069 3.001409 3.307468 0.000000 11.586211 10.109678 12.629367 2.437498 6.096299 9.060663 4.270177 6.288372 0.000000 12.736822 11.617994 14.105665 3.834312 7.418147 10.232268 5.249384 7.481793 1.548197 0.000000 10.387999 9.307580 11.794379 1.500615 4.897324 7.770267 2.779696 5.139062 1.527280 2.541522 0.000000 7.517871 5.545378 8.110366 2.386832 1.484639 4.839965 2.490941 2.779337 4.803452 6.220297 3.792239 0.000000 4.429799 5.435415 6.939714 5.619708 2.398271 1.478421 3.990599 2.489665 7.936267 9.082910 6.578599 3.775973 0.000000 8.264251 7.050768 9.531166 1.385281 2.446530 5.517775 1.249096 3.176488 3.725865 4.982309 2.452422 1.540996 4.291853 0.000000 5.236454 5.306475 7.122556 4.284151 1.404019 2.485817 3.086329 1.243981 6.614078 7.844933 5.357706 2.452013 1.537999 3.060857 0.000000 13.985508 12.555118 15.051809 5.004506 8.663074 11.548219 6.690257 8.713040 2.567321 1.543607 3.920219 7.359821 10.444948 6.276825 9.133741 0.000000 8.527526 5.285558 8.246620 2.976081 2.425381 5.864781 3.541466 4.225571 5.131298 6.591825 4.377133 1.532283 4.807092 2.566341 3.713536 7.578072 0.000000 4.947921 6.954729 8.327383 5.928625 3.391439 2.405178 3.894858 3.126452 8.035376 8.976546 6.575136 4.584999 1.531633 4.599268 2.507814 10.428726 5.734476 0.000000 2.797821 4.098642 4.649645 7.250065 3.865211 1.393921 6.139112 3.598821 9.604144 10.892882 8.426242 5.092125 2.468158 6.088084 3.099560 12.119915 5.887290 3.717371 0.000000 1.807481 4.614030 4.089353 8.510183 5.248122 2.397304 7.455173 4.660917 10.812178 12.093024 9.674945 6.398527 3.754315 7.399194 4.393506 13.288694 7.196618 4.784465 1.421078 0.000000 4.108424 2.767237 4.129768 6.858216 3.408523 2.489803 6.042412 3.836120 9.257339 10.642312 8.173008 4.529923 2.907832 5.772932 3.158575 11.796990 5.005264 4.395870 1.416863 2.439255 0.000000 4.610221 1.811683 2.817637 7.817152 4.557972 3.755772 7.272681 5.003007 10.171446 11.617735 9.209974 5.476686 4.316610 6.857189 4.456425 12.675769 5.704684 5.795280 2.449023 2.802790 1.409377 0.000000 2.775944 4.119976 2.776708 9.298343 6.057834 3.698841 8.480681 5.660913 11.601829 12.956605 10.562857 7.099660 4.927527 8.271181 5.402852 14.071606 7.698753 6.094717 2.460495 1.403066 2.824945 2.435384 0.000000 4.095672 2.812448 1.808331 8.989986 5.773179 4.232991 8.404135 5.809394 11.309459 12.738992 10.354809 6.703455 5.157790 8.035964 5.432278 13.787005 7.044165 6.525125 2.841649 2.435822 2.449509 1.407323 1.412022 0.000000 11.351433 9.939246 12.296165 2.654524 6.187416 8.995787 4.662402 6.092015 1.106724 2.186751 2.162371 4.842157 8.004886 3.968240 6.587510 2.804588 5.272213 8.203728 9.460890 10.586048 9.130403 9.971911 11.317709 11.036253 0.000000 12.020879 9.933687 12.627457 2.654826 6.211609 9.418796 4.659542 6.749845 1.106967 2.186318 2.163710 4.849868 8.255143 3.969645 6.935583 2.804781 4.836077 8.484580 9.857006 11.103352 9.358066 10.189126 11.809659 11.390168 1.779738 0.000000 13.076644 11.910500 14.515483 4.141737 7.576202 10.454475 5.250173 7.867223 2.184612 1.108876 2.772142 6.468305 9.211305 5.146540 8.085035 2.180560 6.746738 9.015436 11.171948 12.429354 10.910376 11.934569 13.333935 13.107719 3.100296 2.539129 0.000000 12.465099 11.915347 14.229046 4.141406 7.556229 10.075536 5.252090 7.311618 2.184392 1.108719 2.770529 6.462487 8.987795 5.145151 7.788862 2.180422 7.065353 8.751584 10.824643 11.970354 10.716115 11.750143 12.901166 12.802123 2.540172 3.099861 1.775915 0.000000 10.744824 9.603735 12.217049 2.123044 5.065908 7.999459 2.720915 5.631796 2.201639 2.834380 1.105665 4.122488 6.691730 2.707559 5.641451 4.269756 4.543923 6.571799 8.720303 10.030289 8.452531 9.540166 10.959412 10.740284 3.103490 2.540299 2.609993 3.158937 0.000000 9.983725 9.606266 11.868603 2.120796 5.034634 7.492488 2.727774 4.816365 2.201045 2.836620 1.105498 4.111070 6.378027 2.704826 5.203433 4.270028 5.006000 6.203567 8.265127 9.448586 8.195820 9.303430 10.421298 10.358744 2.535846 3.103965 3.165300 2.610949 1.793143 0.000000 7.304772 5.469452 7.789012 2.626598 2.120268 4.897086 3.169423 2.494132 4.863889 6.321299 4.045766 1.105817 4.098726 2.155872 2.610903 7.350512 2.195344 4.992613 5.025583 6.199096 4.508951 5.335151 6.823672 6.448525 4.648556 4.994024 6.747898 6.497003 4.628174 4.247139 0.000000 4.959032 4.994929 6.790407 5.870877 2.387779 2.125319 4.270718 3.336041 8.246436 9.431888 6.895145 3.869419 1.106104 4.522880 2.168230 10.786235 4.579510 2.191356 2.703131 4.046698 2.748164 4.090786 5.056147 5.077535 8.403424 8.433772 9.475545 9.448238 6.887878 6.850159 4.385730 0.000000 13.837392 12.470849 14.824972 5.160380 8.776623 11.544323 6.989430 8.618350 2.834818 2.198049 4.247797 7.434925 10.543869 6.469982 9.162018 1.105963 7.724546 10.601781 12.055789 13.153981 11.748542 12.567984 13.888099 13.615027 2.620259 3.171379 3.107092 2.543852 4.832342 4.486818 7.259938 10.954582 0.000000 14.816004 13.604716 16.086805 5.950908 9.582736 12.387602 7.445634 9.575739 3.531230 2.200121 4.735567 8.330343 11.268771 7.160759 10.007246 1.104903 8.587308 11.140410 13.027986 14.195354 12.761244 13.682099 15.025275 14.786725 3.821344 3.818738 2.522670 2.526434 4.958360 4.961669 8.353272 11.629529 1.786517 0.000000 14.389574 12.458715 15.094424 5.155358 8.788777 11.874200 6.985175 9.092690 2.830092 2.198216 4.245736 7.434118 10.732230 6.466625 9.412024 1.106038 7.425652 10.819325 12.365224 13.570187 11.921092 12.734924 14.287385 13.897816 3.162967 2.615085 2.548249 3.107198 4.488894 4.830681 7.480141 10.974122 1.786133 1.786705 0.000000 8.887800 5.670156 8.734364 3.382443 2.671179 6.094290 3.516758 4.780583 5.448756 6.797010 4.584892 2.183178 4.894589 2.830068 4.057731 7.853240 1.103075 5.689365 6.213725 7.582406 5.345583 6.113552 8.140751 7.495866 5.793187 5.093616 6.771422 7.311077 4.481310 5.266252 3.110663 4.483558 8.144738 8.804455 7.655038 0.000000 9.434823 6.044482 8.996740 2.677146 3.390936 6.829828 3.941401 4.872187 4.467714 5.955153 4.014879 2.166697 5.788738 2.817250 4.571324 6.787377 1.102219 6.640838 6.850527 8.119104 5.971396 6.583490 8.578330 7.890698 4.576188 4.024156 6.167516 6.540568 4.269615 4.793757 2.539399 5.641872 6.909089 7.827184 6.547289 1.795069 0.000000 8.217743 4.287128 7.331010 3.962245 2.673175 5.739169 4.456180 4.456908 6.094624 7.591156 5.411996 2.170740 4.882923 3.513329 3.895502 8.505220 1.102893 6.035598 5.504028 6.735691 4.433860 4.914462 7.061575 6.262187 6.121496 5.771729 7.798919 8.060855 5.636874 5.993824 2.522412 4.567934 8.575773 9.542455 8.321196 1.792113 1.794317 0.000000 4.772115 7.498272 8.626021 6.014318 3.900174 2.631100 4.092431 2.911443 7.976869 8.850368 6.557570 4.902118 2.169079 4.792306 2.752911 10.284677 6.224103 1.102220 3.996463 4.885740 4.857197 6.224312 6.246194 6.822814 8.049117 8.548928 8.978185 8.504026 6.679039 6.022621 5.115683 3.097976 10.381630 10.963696 10.773461 6.323301 7.038884 6.559873 0.000000 6.041531 7.390772 9.101885 5.350059 3.263200 3.378082 3.135594 3.408330 7.365249 8.233138 5.861920 4.290904 2.172046 4.027762 2.735387 9.719721 5.376955 1.103636 4.593389 5.769954 5.039133 6.444448 7.029095 7.321928 7.660098 7.793781 8.173163 8.045350 5.721984 5.539179 4.877233 2.545316 9.986503 10.395100 10.088274 5.195282 6.227006 5.849667 1.793346 0.000000 4.806440 7.309680 8.466944 6.970735 4.268187 2.650692 4.870329 4.146236 9.071364 9.975476 7.590673 5.561122 2.168385 5.622482 3.469179 11.448236 6.596792 1.102281 3.926717 4.829921 4.724789 6.067653 6.149461 6.682336 9.278847 9.500614 9.955601 9.743988 7.508417 7.225214 6.009321 2.516110 11.655748 12.134009 11.831966 6.454269 7.555470 6.827457 1.796565 1.799908 0.000000 4.990047 2.852791 4.974802 6.013027 2.504873 2.786126 5.224895 3.527582 8.436520 9.828297 7.343156 3.644194 2.607506 4.915094 2.638562 10.991868 4.006455 4.123434 2.193076 3.442908 1.092560 2.157185 3.917077 3.426363 8.392191 8.475276 10.039859 9.969914 7.555918 7.459894 3.805388 2.239196 11.008960 11.957342 11.066789 4.272235 5.019060 3.486101 4.715285 4.548299 4.575765 0.000000 2.902221 4.987475 2.896905 10.294880 7.118589 4.565402 9.480803 6.558914 12.561591 13.902105 11.539669 8.139059 5.888022 9.287458 6.394848 15.001466 8.763156 6.949659 3.448703 2.168596 3.917717 3.427111 1.092775 2.175353 12.233879 12.799260 14.310451 13.808172 11.966638 11.353195 7.809628 6.066448 14.777410 15.948753 15.244566 9.227006 9.620203 8.114224 7.016857 7.934445 6.932823 5.009833 0.000000 C16H19Cl3O5 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 0 378.5271999999998 AuxInfo=1/0/N:16,17,18,10,9,11,23,21,12,13,24,22,20,19,14,15,3,2,1,7,8,4,6,5/CRV:7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:43ClClClOOOO1O1CCCCCC3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s9;s5;s6;s4s7s12;s5s8s13;s10;s12;s13;s6;s1s19;s19;s2s21;s20;s3s22s23;s9;s9;s10;s10;s11;s11;s12;s13;s16;s16;s16;s17;s17;s17;s18;s18;s18;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3099633 0.0667041 0.0586252 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= 18915 NPrTT= 93223 LenC2= 13942 LenP2D= 41288. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.16D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 266 266 266 266 266 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2375.39096535770 -2375.26564447564 0.125320882060 -2375.64756756085 -0.381923085210 -2375.63597692237 0.011590638482 -2375.84896761934 -0.212990696973 -2375.88812579790 -0.039158178562 -2375.88888109968 -0.000755301784 -2375.88955656023 -0.000675460550 -2375.88960318262 -0.000046622383 -2375.88960655427 -0.000003371653 -2375.88989763813 -0.000291083863 -2375.88989957795 -0.000001939811 -2375.88989801437 0.000001563575 -2375.88990022851 -0.000002214138 -2375.88990027374 -0.000000045229 -2375.88990027555 -0.000000001814 -2375.88990027574 -0.000000000186 -2375.88990027577 -0.000000000031 -2375.88990027582 -0.000000000050 -2375.88990028 19 2.367358352871e+03 -1.048317098537e+04 3.300927315420e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296368 IEndB= 296368 NGot= 939524096 MDV= 939335875 LenX= 939335875 LenY= 939244230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523360 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.05D-14 1.00D-09 XBig12= 4.34D+02 9.54D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.05D-14 1.00D-09 XBig12= 1.63D+02 3.22D+00. 129 vectors produced by pass 2 Test12= 2.05D-14 1.00D-09 XBig12= 1.11D+00 1.77D-01. 129 vectors produced by pass 3 Test12= 2.05D-14 1.00D-09 XBig12= 1.53D-03 3.66D-03. 94 vectors produced by pass 4 Test12= 2.05D-14 1.00D-09 XBig12= 3.44D-07 4.91D-05. 17 vectors produced by pass 5 Test12= 2.05D-14 1.00D-09 XBig12= 2.80D-11 3.61D-07. 3 vectors produced by pass 6 Test12= 2.05D-14 1.00D-09 XBig12= 6.27D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.67D-14 Solved reduced A of dimension 630 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.794 -7.243 250.996 -19.788 -6.099 148.838 371.071 -14.743 478.487 -49.373 -22.241 274.806 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4972.900S Tue Jan 9 08:51:11 2018 -100.71954 -100.71700 -100.71262 -18.82990 -18.82415 -18.81880 -18.78439 -18.78083 -10.04848 -10.04676 -9.99965 -9.99604 -9.99398 -9.99121 -9.98666 -9.98323 -9.96745 -9.94435 -9.94055 -9.91455 -9.91043 -9.90907 -9.90350 -9.89334 -9.19844 -9.19589 -9.19143 -7.02459 -7.02212 -7.01768 -7.01037 -7.00982 -7.00771 -7.00725 -7.00338 -7.00266 -1.03732 -1.02341 -0.99776 -0.95805 -0.94858 -0.84709 -0.80898 -0.78879 -0.76129 -0.75549 -0.74006 -0.72508 -0.69470 -0.67824 -0.66521 -0.62889 -0.61493 -0.59889 -0.57464 -0.55921 -0.53965 -0.53710 -0.51023 -0.50090 -0.48801 -0.47951 -0.47332 -0.45553 -0.45217 -0.43355 -0.42665 -0.41966 -0.41609 -0.40945 -0.40484 -0.39875 -0.39630 -0.38767 -0.37790 -0.37361 -0.37122 -0.36878 -0.36693 -0.35873 -0.35387 -0.35295 -0.34803 -0.33938 -0.33098 -0.32484 -0.32272 -0.31449 -0.31007 -0.30915 -0.30695 -0.29850 -0.29658 -0.29078 -0.28422 -0.27491 -0.27329 -0.27109 -0.26992 -0.25040 -0.24551 -0.23794 -0.21162 -0.07840 -0.06614 -0.06386 -0.05745 -0.05533 -0.02136 0.00748 0.01906 0.04159 0.05827 0.07221 0.07450 0.08006 0.08912 0.09280 0.10206 0.10375 0.11585 0.11850 0.12755 0.13017 0.13738 0.13832 0.14398 0.14730 0.15133 0.15595 0.15967 0.16476 0.16719 0.16861 0.17328 0.17526 0.17662 0.17964 0.18758 0.19088 0.19641 0.21026 0.21399 0.22564 0.22644 0.22969 0.23622 0.24427 0.25152 0.25265 0.26046 0.26253 0.26691 0.27315 0.27916 0.28720 0.28871 0.29766 0.30429 0.31023 0.32325 0.32591 0.32956 0.33101 0.33996 0.34578 0.34746 0.35235 0.35608 0.36213 0.36387 0.37029 0.37104 0.37704 0.38977 0.39762 0.39979 0.40288 0.40915 0.41443 0.42312 0.44686 0.45455 0.45887 0.46562 0.47243 0.47838 0.48315 0.49007 0.50194 0.50980 0.51878 0.52697 0.53404 0.54612 0.56786 0.58641 0.59978 0.60873 0.62956 0.64102 0.64910 0.65165 0.67470 0.68473 0.68816 0.69365 0.70273 0.70841 0.72484 0.74589 0.76362 0.76872 0.79021 0.80260 0.81208 0.82527 0.83929 0.84906 0.85617 0.86799 0.87592 0.88499 0.90441 0.91289 0.92209 0.92385 0.93558 0.94024 0.95519 0.96204 0.97378 0.97954 0.98583 0.99851 1.00931 1.01871 1.05402 1.06311 1.06670 1.07329 1.09004 1.09087 1.10129 1.10832 1.11510 1.12085 1.13199 1.14127 1.15881 1.16595 1.18443 1.20414 1.22093 1.22363 1.26346 1.30425 1.32439 1.37391 1.40148 1.41164 1.65789 1.70791 1.74260 1.76410 1.81864 5.84466 5.84608 5.87027 5.88135 5.88616 5.90211 5.90412 5.91103 5.94853 8.72375 8.84369 8.90011 22.21925 22.37030 22.40703 22.46838 22.48115 22.54119 22.55196 22.55942 22.56439 22.60817 22.62285 22.62621 22.62846 22.64707 22.66290 22.76084 41.48908 41.50976 41.53241 41.54194 41.55533 217.61530 217.75050 217.81481 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 43 Cl Cl Cl O O O O O C 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 H -0.002275 -0.012606 -0.003685 -0.267379 -0.278296 -0.242961 -0.226107 -0.192036 -0.368458 -0.346059 -0.260062 -0.095188 -0.127160 0.265259 0.264765 -0.684912 -0.697869 -0.712756 0.567545 -0.367463 -0.270688 -0.114144 -0.184916 -0.123933 0.212628 0.206843 0.197379 0.199839 0.225040 0.231400 0.270425 0.252102 0.213817 0.221269 0.211956 0.233320 0.241920 0.241708 0.252451 0.245174 0.238994 0.301592 0.283528 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 22 23 24 Cl Cl Cl O O O O O C C C C C C C C C C C C C C C C -0.002275 -0.012606 -0.003685 -0.267379 -0.278296 -0.242961 -0.226107 -0.192036 0.051013 0.051160 0.196378 0.175237 0.124942 0.265259 0.264765 -0.037870 0.019079 0.023862 0.567545 -0.367463 0.030903 -0.114144 0.098612 -0.123933 0.00000 -2.10594500e+00 -5.14430905e-01 6.11226902e-01 2.69794495e+02 -7.24306103e+00 2.50996025e+02 -1.97879677e+01 -6.09870997e+00 1.48838110e+02 -4.9047 -0.0955 -0.0019 -0.0011 -0.0008 4.0631 6.1389 12.4244 19.5310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.3164 12.3993 19.4928 25.9357 39.0988 43.0081 62.0833 66.2984 77.7175 84.0830 100.1117 106.1475 123.8592 133.4502 153.8941 166.2595 180.4764 191.9447 192.7727 217.9271 225.3800 228.2689 232.3425 234.3415 239.7071 271.6958 289.5826 316.6311 317.3435 346.1252 355.5108 373.8555 397.5476 411.8941 447.1720 448.2631 503.9017 520.3534 571.2327 605.6464 621.3787 655.1633 668.6118 692.9039 708.4375 710.5242 717.7452 740.7360 796.0980 815.2173 821.5226 839.9289 845.9041 864.6836 873.6621 908.1645 916.2359 931.4268 936.4478 1024.9366 1031.5129 1037.6403 1040.4086 1067.0736 1080.2854 1084.9709 1095.5564 1123.2469 1125.6255 1126.4682 1141.3383 1146.1420 1164.0448 1211.8443 1231.5734 1252.3759 1270.1766 1271.9175 1280.8748 1287.6835 1308.7295 1318.3796 1327.6853 1333.3142 1344.1523 1370.6702 1373.5100 1391.8720 1393.2137 1394.4639 1456.6678 1462.0357 1468.0122 1469.0724 1472.3211 1472.6091 1477.6728 1477.7502 1480.4265 1490.6460 1556.7277 1589.0275 1642.1236 1669.4884 2970.9200 2977.5913 2992.9904 3005.8675 3006.3536 3006.4994 3014.8702 3022.4155 3032.5540 3047.8752 3073.0166 3078.9427 3082.8110 3108.6483 3110.9135 3117.5872 3120.5815 3174.9615 3181.7092 5.0024 7.3934 4.0117 7.9804 6.7815 5.0242 2.7402 3.6884 6.3152 5.9941 5.5284 2.3815 4.8060 5.5932 2.9259 6.7322 22.3030 4.7451 4.8845 1.3644 1.2767 2.6089 2.5637 1.2783 3.3157 4.9632 8.1525 4.9974 15.8068 8.3725 10.3311 4.5851 4.3296 3.7043 3.1859 7.7603 6.0771 7.1211 4.9708 10.2074 6.1907 7.8283 4.0845 3.4700 5.4554 6.1518 5.5275 1.0704 1.1378 3.3109 4.8378 5.1353 1.5668 1.3855 5.2123 1.8869 4.4781 1.1658 3.9355 2.3694 2.0955 5.2553 3.2452 3.1277 2.2034 1.8998 2.4179 2.6504 2.1328 2.5388 2.2532 1.4731 2.9045 1.3527 4.5879 1.2663 1.1714 1.2841 1.3623 1.0796 1.4392 1.4906 2.2252 2.3707 1.4359 1.5433 9.4424 1.2082 1.2234 1.2080 2.7481 1.0643 1.0481 1.0821 1.0679 1.0563 1.0439 1.0517 1.0622 1.0907 8.4758 8.5551 11.1827 10.4676 1.0589 1.0366 1.0599 1.0352 1.0556 1.0358 1.1005 1.0858 1.0840 1.1037 1.1026 1.0994 1.1070 1.1013 1.1005 1.1002 1.1016 1.0918 1.0930 0.0001 0.0007 0.0009 0.0032 0.0061 0.0055 0.0062 0.0096 0.0225 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