Gaussian 09 GINC-KIMIK2022 CBGUSER 000296043 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 221.5981999999999 0 1 AuxInfo=1/0/N:14,12,13,11,10,8,6,4,5,7,16,9,15,1,3,2/CRV:13.3,16.1/rA:42ClO1NCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s9;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s3;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24392.inp" -scrdir="/scratch/" chk=000296043.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 000296043 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 35 16 14 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 1 1 1 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 15 9 15 37 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 12 27 11 28 29 13 30 31 32 33 34 14 35 36 38 39 40 16 41 42 1.773 1.2221 1.4932 1.3841 1.0148 1.5342 1.5344 1.1058 1.1135 1.5341 1.1083 1.1072 1.5349 1.1066 1.107 1.5427 1.1086 1.1068 1.5345 1.1081 1.1068 1.5323 1.1277 1.5345 1.107 1.1068 1.5352 1.1068 1.1071 1.0963 1.0981 1.0951 1.5272 1.1075 1.1076 1.096 1.0955 1.0959 1.5223 1.1131 1.1089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 3 3 3 7 7 12 8 8 8 11 11 28 10 10 10 13 13 30 9 9 9 32 32 33 11 11 11 14 14 35 13 13 13 38 38 39 2 2 3 1 1 1 15 15 41 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 37 37 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 12 27 12 27 27 11 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 38 39 40 39 40 40 3 16 16 15 41 42 41 42 42 120.7869 116.908 122.3043 111.4139 110.2439 109.5952 109.9181 109.648 105.8698 113.1259 109.7787 109.4638 108.6291 109.862 105.712 111.2361 110.0306 109.8681 109.916 109.7014 105.9523 113.8162 109.4784 109.1424 108.3291 110.2158 105.5249 111.4986 109.7025 109.933 109.9247 109.9276 105.6914 110.3779 108.9508 107.7484 110.9764 109.3413 109.3812 111.3987 109.8297 109.891 109.8418 109.8883 105.8411 111.5242 109.9593 109.9074 109.8138 109.8051 105.6651 110.9476 111.2224 112.723 107.0337 107.3388 107.2997 111.7171 109.8566 109.8363 109.713 109.7001 105.8487 111.5713 111.2107 111.5912 107.4451 107.3376 107.4585 122.357 120.3656 117.2466 112.2425 108.473 108.9931 109.1239 110.5693 107.2936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 37 37 37 9 9 37 37 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 7 7 7 27 27 27 8 8 8 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 35 35 35 36 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 9 9 9 9 9 9 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 7 12 27 7 12 27 2 16 2 16 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 3 12 27 3 12 27 3 12 27 11 28 29 11 28 29 11 28 29 32 33 34 32 33 34 32 33 34 13 30 31 13 30 31 13 30 31 14 35 36 14 35 36 14 35 36 38 39 40 38 39 40 38 39 40 1 41 42 1 41 42 112.6493 -125.2564 -6.6816 -67.6827 54.4115 172.9863 -0.7047 -178.691 179.6456 1.6594 -171.4479 -49.9342 65.68 -49.1268 72.3869 -171.9989 67.0192 -171.467 -55.8529 -177.2199 60.73 -55.5521 60.2715 -61.7787 -178.0607 -55.7177 -177.7679 65.9501 -58.3475 63.0338 178.0765 179.4938 -59.1249 55.9179 64.3035 -174.3152 -59.2724 -179.5098 58.4785 -57.3351 -57.3933 -179.405 64.7814 58.7254 -63.2863 -179.1 -60.6526 178.4542 57.7082 177.3288 56.4356 -64.3104 62.3385 -58.5546 -179.3007 -179.7701 -57.8426 58.2014 -57.8867 64.0408 -179.9153 58.0521 179.9796 -63.9764 175.5772 56.5555 -64.0064 -62.6913 178.287 57.7251 58.0312 -60.9905 178.4476 -179.9721 -57.9063 58.0091 58.1074 -179.8268 -63.9114 -57.942 64.1238 -179.9608 -179.9724 58.0309 -58.0063 57.8779 -64.1188 179.8441 -57.8946 -179.8914 64.0715 60.0032 179.952 -60.0686 -177.9175 -57.9687 62.0106 -62.0413 57.9075 177.8868 143.4285 23.1548 -94.6317 -38.543 -158.8167 83.3968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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= 11628 NPrTT= 56358 LenC2= 9721 LenP2D= 30075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.29D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00298 0.00304 0.00306 0.00310 0.00310 0.00318 0.00337 0.00349 0.00404 0.00453 0.00479 0.00966 0.01995 0.03401 0.03410 0.03412 0.03428 0.03430 0.03471 0.03479 0.03561 0.03641 0.03893 0.04678 0.04767 0.04769 0.04773 0.04777 0.04802 0.04813 0.04862 0.04986 0.05464 0.05478 0.05561 0.05592 0.06104 0.06171 0.06759 0.08343 0.08404 0.08408 0.08434 0.08439 0.08440 0.08597 0.08710 0.12229 0.12256 0.12267 0.12271 0.12291 0.12338 0.12398 0.12518 0.13077 0.14606 0.15968 0.16000 0.16001 0.16016 0.16024 0.16037 0.16125 0.17612 0.18089 0.18371 0.21820 0.21898 0.21911 0.21913 0.21923 0.22004 0.22229 0.22851 0.23910 0.24057 0.25488 0.27431 0.28850 0.28963 0.28986 0.29008 0.29018 0.29029 0.29227 0.29579 0.30127 0.30767 0.31872 0.32132 0.32395 0.32628 0.32751 0.32804 0.32809 0.32858 0.32868 0.32879 0.32911 0.32921 0.32931 0.32941 0.32942 0.32964 0.32977 0.33067 0.33123 0.33207 0.33881 0.34018 0.34124 0.34163 0.34213 0.34223 0.34729 0.45044 0.48919 0.87354 RFO step: Lambda=-1.17178152D-08. 1 2 0.00043724 0.00000013 0.00000010 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 3.59536 2.40758 2.79977 2.58212 1.93811 2.92257 2.92075 2.09912 2.09318 2.92319 2.09648 2.09570 2.91987 2.09920 2.09785 2.93565 2.09591 2.09874 2.92062 2.09726 2.09834 2.91714 2.08700 2.92008 2.09814 2.09878 2.92148 2.09828 2.09824 2.08761 2.08617 2.09270 2.91784 2.09662 2.09631 2.09110 2.08957 2.09105 2.89317 2.07801 2.07773 2.15324 2.07275 2.05719 1.96849 1.90675 1.91510 1.90751 1.89590 1.86734 1.99402 1.90252 1.90682 1.89163 1.91002 1.85358 1.97472 1.91220 1.90335 1.90840 1.90533 1.85607 2.00626 1.90839 1.91562 1.87694 1.89338 1.85718 1.97874 1.90451 1.90756 1.90671 1.90739 1.85484 1.93806 1.91597 1.83953 1.94881 1.90949 1.90867 1.97824 1.90529 1.90834 1.90693 1.90696 1.85397 1.97880 1.90848 1.90766 1.90604 1.90526 1.85341 1.92319 1.93780 1.94185 1.88961 1.87829 1.89122 1.97239 1.90517 1.90395 1.91187 1.91272 1.85396 1.93672 1.94770 1.93624 1.88138 1.87736 1.88164 2.18554 2.02975 2.06786 2.01418 1.84689 1.84704 1.91389 1.91538 1.92401 1.93380 -2.18593 -0.13218 -1.20769 0.95576 3.00951 -0.00670 3.12702 3.13479 -0.01467 -3.08167 -0.96287 1.05564 -0.95667 1.16212 -3.10255 1.08541 -3.07898 -1.06047 3.12948 0.99518 -1.02975 1.00492 -1.12938 3.12888 -1.02673 3.12216 1.09723 -1.13520 0.97731 3.00838 3.02319 -1.14748 0.88359 1.00893 3.12145 -1.13067 3.10972 0.98044 -1.04109 -1.03706 3.11685 1.09532 0.98687 -1.14241 3.11924 -1.04397 3.09459 0.97924 3.10960 0.96498 -1.15037 1.10753 -1.03709 3.13074 3.13001 -1.02339 0.99797 -1.02513 1.10466 3.12602 0.99754 3.12733 -1.13450 3.08701 0.99360 -1.11431 -1.03900 -3.13242 1.04286 1.07682 -1.01660 -3.12450 3.12680 -1.02504 0.99705 0.99793 3.12927 -1.13182 -1.02358 1.10776 3.12986 3.13694 1.00488 -1.01397 1.00424 -1.12782 3.13652 -1.01516 3.13596 1.11712 1.04233 3.14096 -1.04359 -3.11255 -1.01392 1.08471 -1.08503 1.01360 3.11224 -3.13232 1.06785 -1.04801 0.01645 -2.06657 2.10076 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 0.00004 0.00002 0.00000 0.00000 -0.00001 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0.00001 0.00001 -0.00007 0.00002 0.00005 -0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00003 0.00004 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00004 -0.00007 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00005 -0.00006 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00012 0.00013 0.00009 0.00008 0.00006 -0.00009 -0.00005 -0.00009 -0.00010 -0.00017 -0.00015 -0.00032 -0.00039 -0.00036 -0.00008 -0.00014 0.00013 0.00007 -0.00025 -0.00023 -0.00026 -0.00024 -0.00023 -0.00025 -0.00021 -0.00020 -0.00022 -0.00020 -0.00020 -0.00019 -0.00018 -0.00018 -0.00017 -0.00021 -0.00021 -0.00020 -0.00015 -0.00023 -0.00019 -0.00016 -0.00024 -0.00021 -0.00015 -0.00023 -0.00019 -0.00014 -0.00011 -0.00012 -0.00012 -0.00010 -0.00011 -0.00014 -0.00011 -0.00012 -0.00001 0.00003 0.00007 0.00005 0.00009 0.00013 0.00006 0.00010 0.00014 -0.00007 -0.00007 -0.00008 -0.00010 -0.00010 -0.00011 -0.00009 -0.00009 -0.00010 0.00001 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00005 -0.00003 -0.00003 -0.00024 -0.00021 -0.00021 -0.00022 -0.00020 -0.00019 -0.00021 -0.00019 -0.00018 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00005 -0.00006 -0.00007 -0.00005 -0.00005 -0.00015 0.00005 0.00001 -0.00009 0.00011 3.59524 2.40758 2.79974 2.58210 1.93809 2.92259 2.92075 2.09911 2.09318 2.92321 2.09649 2.09570 2.91988 2.09920 2.09785 2.93566 2.09590 2.09874 2.92063 2.09725 2.09834 2.91715 2.08700 2.92009 2.09813 2.09878 2.92149 2.09828 2.09823 2.08762 2.08618 2.09269 2.91785 2.09662 2.09631 2.09109 2.08957 2.09105 2.89316 2.07802 2.07773 2.15317 2.07277 2.05724 1.96848 1.90673 1.91511 1.90753 1.89587 1.86737 1.99406 1.90251 1.90680 1.89163 1.91002 1.85358 1.97476 1.91221 1.90333 1.90837 1.90533 1.85607 2.00627 1.90838 1.91566 1.87688 1.89339 1.85720 1.97873 1.90449 1.90758 1.90670 1.90740 1.85485 1.93808 1.91596 1.83958 1.94875 1.90949 1.90867 1.97828 1.90526 1.90835 1.90693 1.90694 1.85397 1.97880 1.90849 1.90765 1.90605 1.90525 1.85342 1.92319 1.93780 1.94188 1.88958 1.87828 1.89122 1.97239 1.90518 1.90394 1.91186 1.91272 1.85396 1.93670 1.94771 1.93624 1.88138 1.87736 1.88165 2.18554 2.02963 2.06799 2.01427 1.84698 1.84710 1.91380 1.91533 1.92392 1.93370 -2.18611 -0.13233 -1.20800 0.95538 3.00915 -0.00678 3.12688 3.13492 -0.01461 -3.08191 -0.96311 1.05539 -0.95691 1.16189 -3.10280 1.08520 -3.07918 -1.06069 3.12928 0.99499 -1.02993 1.00474 -1.12956 3.12871 -1.02693 3.12195 1.09703 -1.13535 0.97708 3.00819 3.02303 -1.14772 0.88338 1.00879 3.12122 -1.13086 3.10957 0.98032 -1.04122 -1.03718 3.11676 1.09522 0.98673 -1.14252 3.11912 -1.04398 3.09462 0.97931 3.10965 0.96506 -1.15025 1.10759 -1.03699 3.13088 3.12994 -1.02346 0.99789 -1.02522 1.10456 3.12591 0.99745 3.12723 -1.13460 3.08702 0.99363 -1.11428 -1.03902 -3.13241 1.04287 1.07677 -1.01662 -3.12453 3.12656 -1.02526 0.99684 0.99771 3.12907 -1.13202 -1.02379 1.10758 3.12968 3.13695 1.00488 -1.01397 1.00422 -1.12784 3.13649 -1.01518 3.13594 1.11709 1.04226 3.14088 -1.04366 -3.11261 -1.01399 1.08466 -1.08508 1.01354 3.11218 -3.13237 1.06770 -1.04796 0.01645 -2.06666 2.10087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.001668 0.000437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.771230e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 15 9 15 37 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 12 27 11 28 29 13 30 31 32 33 34 14 35 36 38 39 40 16 41 42 1.9026 1.274 1.4816 1.3664 1.0256 1.5466 1.5456 1.1108 1.1077 1.5469 1.1094 1.109 1.5451 1.1108 1.1101 1.5535 1.1091 1.1106 1.5455 1.1098 1.1104 1.5437 1.1044 1.5452 1.1103 1.1106 1.546 1.1104 1.1103 1.1047 1.104 1.1074 1.5441 1.1095 1.1093 1.1066 1.1058 1.1065 1.531 1.0996 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 15 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 3 3 3 7 7 12 8 8 8 11 11 28 10 10 10 13 13 30 9 9 9 32 32 33 11 11 11 14 14 35 13 13 13 38 38 39 2 2 3 1 1 1 15 15 41 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 15 37 37 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 7 12 27 12 27 27 11 28 29 28 29 29 13 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 38 39 40 39 40 40 3 16 16 15 41 42 41 42 42 123.3716 118.7599 117.8685 112.7864 109.2485 109.7272 109.2923 108.6272 106.9908 114.2489 109.0065 109.2526 108.3825 109.4363 106.2025 113.1429 109.561 109.0541 109.3433 109.1672 106.3448 114.9504 109.3425 109.7569 107.5409 108.4827 106.4087 113.3733 109.1203 109.2952 109.2466 109.2856 106.2745 111.0428 109.7769 105.3972 111.6586 109.4055 109.3589 113.3448 109.1652 109.3397 109.2589 109.2605 106.2248 113.3767 109.3477 109.3009 109.208 109.1635 106.1929 110.1904 111.0277 111.2598 108.2665 107.618 108.359 113.0096 109.1583 109.0884 109.5419 109.5909 106.2241 110.9657 111.5949 110.9382 107.7953 107.5648 107.8102 125.2224 116.2963 118.4799 115.4039 105.8191 105.8277 109.658 109.7429 110.2376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 37 37 37 9 9 37 37 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 3 3 3 7 7 7 27 27 27 8 8 8 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 35 35 35 36 36 36 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 15 9 9 9 9 9 9 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 7 12 27 7 12 27 2 16 2 16 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 3 12 27 3 12 27 3 12 27 11 28 29 11 28 29 11 28 29 32 33 34 32 33 34 32 33 34 13 30 31 13 30 31 13 30 31 14 35 36 14 35 36 14 35 36 38 39 40 38 39 40 38 39 40 1 41 42 1 41 110.7987 -125.2446 -7.5733 -69.1955 54.7612 172.4325 -0.3839 179.1651 179.6104 -0.8407 -176.5665 -55.1686 60.4838 -54.8133 66.5845 -177.763 62.1895 -176.4127 -60.7603 179.306 57.0199 -59.0002 57.5776 -64.7086 179.2714 -58.827 178.8869 62.8668 -65.0424 55.9959 172.3675 173.2162 -65.7455 50.626 57.8076 178.8459 -64.7825 178.1736 56.1749 -59.6503 -59.4189 178.5824 62.7572 56.5432 -65.4554 178.7194 -59.8153 177.3067 56.1061 178.167 55.2891 -65.9116 63.4568 -59.4211 179.3783 179.3364 -58.6359 57.1795 -58.7354 63.2923 179.1078 57.1549 179.1826 -65.002 176.8727 56.9289 -63.845 -59.5305 -179.4744 59.7518 61.6971 -58.2467 -179.0206 179.1523 -58.7307 57.1268 57.1769 179.2939 -64.8486 -58.6467 63.4702 179.3277 179.7334 57.5755 -58.0961 57.5388 -64.6192 179.7093 -58.1645 179.6775 64.006 59.7211 179.9638 -59.7934 -178.336 -58.0934 62.1494 -62.1674 58.0752 178.318 -179.4688 61.1834 -60.0463 0.9422 -118.4056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 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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 0.74381 1.22406 0.97363 1.01220 1.08200 0.92023 1.78286 1.80280 1.80310 0.22867 0.22754 0.22732 0.67391 0.92118 0.92766 0.51801 0.97836 0.96112 1.13243 0.85926 0.96851 0.84662 1.05495 1.29630 1.06343 0.28523 0.43020 0.30760 1.15918 0.83115 0.82479 0.70940 1.07370 0.96597 1.06744 0.30406 0.11873 0.31520 1.17426 0.81419 0.72081 0.62920 0.86896 0.92353 0.87840 0.06190 0.19901 0.13674 1.17428 0.81419 0.72239 0.62259 0.87036 0.90731 0.88509 0.06246 0.17434 0.15098 1.17429 0.81419 0.72360 0.61662 0.87408 0.90636 0.88087 0.06889 0.19045 0.14878 1.17431 0.81415 0.72465 0.62886 0.88781 0.87966 0.89137 0.12459 0.15513 0.14540 1.17429 0.81420 0.72375 0.61334 0.87191 0.90964 0.88032 0.06779 0.19295 0.14250 1.17437 0.81417 0.73201 0.55077 0.90539 0.80780 0.86715 0.06696 0.02386 0.08612 1.17429 0.81420 0.72449 0.60908 0.87396 0.90672 0.88077 0.06910 0.18530 0.14449 1.17430 0.81422 0.72533 0.60501 0.87117 0.90785 0.88058 0.05850 0.18343 0.14008 1.17422 0.81428 0.72515 0.69954 0.88930 0.92240 0.91434 0.16668 0.22064 0.20631 1.17429 0.81427 0.72495 0.59859 0.86847 0.90794 0.88345 0.07332 0.17616 0.13859 1.17423 0.81433 0.72654 0.67231 0.90217 0.91448 0.90183 0.19142 0.22127 0.19190 1.17449 0.81421 0.79424 0.18562 0.81996 0.87178 0.82214 0.09429 0.04126 0.07411 1.17432 0.81405 0.72679 0.84633 0.74553 0.95285 0.96170 0.04219 0.22776 0.25527 0.51632 0.29148 0.50950 0.23081 0.51485 0.28906 0.51497 0.28638 0.51609 0.29343 0.51556 0.28897 0.51262 0.28729 0.51561 0.28776 0.51395 0.27884 0.51562 0.29085 0.50288 0.23111 0.51542 0.29039 0.51551 0.29236 0.51516 0.29353 0.51483 0.29117 0.51296 0.26388 0.51190 0.24959 0.51488 0.28030 0.51523 0.28911 0.51517 0.28861 0.49475 0.20786 0.51513 0.27118 0.51596 0.26712 0.51523 0.27189 0.49967 0.20564 0.50373 0.21583 0.8632 -1.8951 -1.4556 2.5407 -111.1458 -105.8143 -108.3235 -5.9760 -1.1335 -3.5984 -2.7180 2.6136 0.1044 -5.9760 -1.1335 -3.5984 -19.5689 -12.7396 47.1583 -6.9252 -46.7827 17.4222 -4.8876 -8.7083 14.2202 2.6312 -10419.7428 -1623.7125 -589.5078 -64.3775 282.7867 63.2377 109.1654 211.9144 106.4865 -1996.9717 -1795.5408 -371.0415 60.3542 81.7140 9.2677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 221.5981999999999 AuxInfo=1/0/N:14,12,13,11,10,8,6,4,5,7,16,9,15,1,3,2/CRV:13.3,16.1/rA:42ClO1NCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s9;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s3;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.081859 0.000000 3.043198 2.344846 0.000000 6.271223 3.615067 3.815278 0.000000 5.362023 3.789458 3.070103 1.546556 0.000000 6.967655 4.410880 4.975008 1.545593 2.575314 0.000000 5.174219 3.912294 2.502243 2.598033 1.546887 3.970280 0.000000 8.120338 4.996019 6.053568 2.579433 3.959258 1.545128 5.176291 0.000000 4.492117 2.922795 1.481577 3.216650 2.614104 4.652500 1.553481 5.647449 0.000000 9.025549 6.140750 7.301585 3.963878 5.158035 2.582797 6.519389 1.545528 7.054612 0.000000 10.279596 7.070435 8.482500 5.161817 6.505054 3.965632 7.758664 2.582468 8.168181 1.545238 0.000000 5.085214 4.085473 2.475021 4.599094 3.968641 6.097928 2.562499 7.024208 1.543682 8.483094 9.529663 0.000000 11.299827 8.323170 9.757158 6.510092 7.741307 5.166111 9.087934 3.966506 9.551150 2.583316 1.545979 10.957941 0.000000 12.590096 9.388978 10.973100 7.738576 9.066773 6.507304 10.335543 5.159321 10.710523 3.961756 2.576879 12.059693 1.544056 0.000000 2.909121 1.274039 1.366401 3.956937 3.606693 4.851617 3.516941 5.742751 2.507841 6.872861 7.965874 3.594189 9.178823 10.347089 0.000000 1.902582 2.386499 2.491209 5.210691 4.739072 5.843455 4.779968 6.757213 3.892049 7.676602 8.789946 4.806776 9.850010 11.044248 1.531000 0.000000 7.153396 4.381060 4.464456 1.110808 2.181379 2.181103 2.806599 2.805396 3.527907 4.258607 5.280798 4.669469 6.698185 7.820918 4.769741 6.132390 0.000000 5.896268 2.682152 3.389797 1.107664 2.185228 2.170124 2.869849 2.803547 2.907760 4.233625 5.269795 4.305876 6.668816 7.803582 3.274787 4.595753 1.783229 0.000000 6.065243 4.874411 4.022759 2.177199 1.109411 2.775921 2.169344 4.221902 3.542633 5.250285 6.657541 4.730436 7.796449 9.171056 4.636426 5.649442 2.548942 3.094642 0.000000 4.503664 3.407236 2.726101 2.180088 1.108998 2.821514 2.182756 4.260957 2.849427 5.289511 6.698556 4.288303 7.831997 9.209878 3.048118 3.921040 3.095393 2.518562 1.774057 0.000000 7.520935 5.376137 5.604045 2.184610 2.799389 1.110847 4.233384 2.181384 5.214904 2.824892 4.259529 6.596484 5.299354 6.696628 5.658961 6.607486 2.544832 3.090833 2.539144 3.147226 0.000000 6.346634 4.104911 4.789249 2.177512 2.806766 1.110136 4.270388 2.178572 4.807069 2.799332 4.248249 6.331132 5.270780 6.679491 4.470533 5.218553 3.094512 2.512761 3.096851 2.597175 1.777769 0.000000 6.230658 4.639452 3.436385 2.816472 2.181626 4.239835 1.109110 5.272898 2.163792 6.679462 7.815140 2.736427 9.198317 10.372413 4.426872 5.783345 2.568451 3.189514 2.534669 3.096872 4.408392 4.786518 0.000000 4.970200 4.631156 2.767929 3.541645 2.188097 4.755176 1.110607 6.085339 2.177305 7.336296 8.654464 2.785207 9.918859 11.224868 3.963886 4.996624 3.786521 3.897191 2.442844 2.550484 4.857438 4.943619 1.777498 0.000000 7.842687 4.366886 5.786318 2.791247 4.240155 2.177730 5.298429 1.109821 5.456933 2.179719 2.817209 6.809710 4.253602 5.280696 5.295238 6.304569 3.102721 2.557653 4.752863 4.445650 3.094918 2.540227 5.453355 6.283049 0.000000 8.832832 5.599666 6.500406 2.821505 4.254040 2.180424 5.295859 1.110393 5.849890 2.180650 2.805686 7.091287 4.255074 5.273070 6.350400 7.508395 2.590759 3.155385 4.423098 4.799964 2.527764 3.094806 5.156852 6.239141 1.776337 0.000000 5.061447 2.426660 2.069694 2.861007 2.835975 4.294515 2.184732 5.032947 1.104395 6.491145 7.465369 2.175522 8.897070 9.964796 2.531759 4.053766 3.107842 2.259382 3.862933 3.152881 5.019693 4.528681 2.527417 3.090802 4.692533 5.201608 0.000000 8.544213 5.904638 7.163015 4.245210 5.275781 2.815801 6.700338 2.179008 7.144614 1.110286 2.179971 8.638134 2.806211 4.248596 6.592934 7.196903 4.786389 4.406110 5.431942 5.171574 3.162901 2.574925 7.033397 7.456319 2.527754 3.095179 6.632299 0.000000 9.449300 6.864269 7.744093 4.259739 5.275981 2.807298 6.690500 2.181525 7.444460 1.110626 2.180244 8.858639 2.817867 4.253542 7.460833 8.263438 4.470137 4.776280 5.131539 5.465574 2.593075 3.108479 6.800870 7.408820 3.096206 2.543051 7.000497 1.776318 0.000000 10.857459 7.522023 8.815210 5.292525 6.690860 4.255551 7.843371 2.818899 8.318035 2.181177 1.110361 9.588553 2.180015 2.800716 8.424601 9.388844 5.175914 5.475251 6.785265 7.055832 4.442834 4.784786 7.741894 8.765698 3.155534 2.585283 7.591350 3.096371 2.532097 0.000000 10.072231 6.644942 8.297407 5.268637 6.680867 4.253306 7.839471 2.805612 8.036643 2.180554 1.110339 9.369795 2.179421 2.804923 7.655240 8.456669 5.437199 5.141115 7.007409 6.822763 4.792945 4.451986 7.933251 8.795006 2.583630 3.115840 7.237400 2.540565 3.096241 1.775776 0.000000 6.171230 4.774780 3.433999 4.702147 4.246351 6.245339 2.807669 7.058040 2.186439 8.565790 9.531616 1.104717 11.003755 12.043624 4.488763 5.806087 4.507426 4.500907 4.898915 4.807911 6.680294 6.659347 2.521464 3.140389 6.892982 6.950960 2.526893 8.858478 8.902454 9.462105 9.404182 0.000000 5.036316 3.997337 2.719685 5.271182 4.798616 6.738564 3.526710 7.547397 2.196504 9.005043 9.968507 1.103952 11.406096 12.445408 3.567529 4.665893 5.396974 4.771528 5.663687 4.989584 7.358875 6.898499 3.754393 3.799487 7.181755 7.659834 2.516851 9.107938 9.487878 10.065401 9.691928 1.789866 0.000000 4.909325 4.803340 2.779546 5.218654 4.294069 6.665210 2.826955 7.743662 2.202048 9.152700 10.295779 1.107408 11.681541 12.852774 4.062765 5.052515 5.338681 5.074632 4.895612 4.524827 7.043457 6.835930 3.091741 2.593112 7.624261 7.842452 3.105371 9.266055 9.440749 10.377659 10.204832 1.785303 1.793093 0.000000 11.635947 8.868152 10.091203 6.695300 7.820249 5.280707 9.212791 4.255079 9.843591 2.807604 2.178718 11.253351 1.109483 2.181998 9.624209 10.309012 6.838192 7.026389 7.717039 7.949579 5.178638 5.436779 9.290108 9.973376 4.788246 4.455954 9.276757 3.120454 2.585599 2.536373 3.093607 11.271544 11.792927 11.910268 0.000000 10.911546 8.139440 9.645026 6.678623 7.815075 5.282291 9.212000 4.247751 9.608881 2.810510 2.177691 11.068884 1.109322 2.182511 8.961342 9.471677 7.039074 6.770773 7.916983 7.747780 5.486054 5.151193 9.451863 10.002337 4.432623 4.783147 8.990489 2.576287 3.144704 3.093253 2.530385 11.223622 11.476779 11.761957 1.774624 0.000000 2.453735 3.232966 1.025602 4.572132 3.554291 5.666743 2.898235 6.866394 2.170051 8.051694 9.306647 2.765525 10.529754 11.799458 2.056465 2.613074 5.227441 4.295368 4.334537 3.097362 6.175239 5.409951 3.876291 2.754892 6.679355 7.334301 2.997502 7.861992 8.416031 9.663648 9.174434 3.804972 3.035328 2.654732 10.808964 10.377359 0.000000 12.457533 9.112406 10.870897 7.850896 9.233200 6.724875 10.437194 5.314557 10.652201 4.285269 2.843110 11.975935 2.198019 1.106561 10.149013 10.817443 7.968460 7.758877 9.465992 9.338859 7.083783 6.847353 10.502945 11.373676 5.201695 5.484578 9.837284 4.476424 4.818429 3.160569 2.618211 11.985519 12.267114 12.821821 3.108383 2.548859 11.735058 0.000000 13.344349 10.294226 11.873156 8.670160 9.937590 7.363222 11.260109 6.100046 11.671341 4.782351 3.540852 13.051520 2.205344 1.105752 11.220384 11.832958 8.796272 8.769215 9.990373 10.026035 7.480491 7.454926 11.331447 12.111455 6.267922 6.266284 10.958396 4.935807 4.945048 3.818487 3.820966 13.064564 13.448535 13.816562 2.531060 2.531624 12.667332 1.787473 0.000000 13.099470 9.771818 11.270028 7.864178 9.236532 6.722589 10.436856 5.319538 10.864707 4.282426 2.843240 12.146728 2.197652 1.106537 10.741376 11.561109 7.789539 7.983341 9.297271 9.506867 6.845920 7.064960 10.355724 11.346973 5.508904 5.199076 10.100260 4.811282 4.470453 2.613845 3.168459 12.029774 12.564285 12.957837 2.547660 3.108428 12.119667 1.785481 1.787623 0.000000 2.443288 2.704556 3.195840 5.999745 5.673929 6.657856 5.606933 7.415837 4.509885 8.337452 9.328914 5.227960 10.392182 11.494994 2.164684 1.099634 6.867696 5.247892 6.639640 4.931411 7.501576 6.055795 6.541468 5.876308 6.830062 8.154484 4.540639 7.846310 9.016592 9.937443 8.879778 6.221563 4.855791 5.540414 10.939727 9.991970 3.358621 11.169667 12.290914 12.029108 0.000000 2.443313 2.698222 3.208242 5.170418 4.795487 5.511076 5.172032 6.396483 4.527209 7.128911 8.257594 5.641067 9.196703 10.420563 2.165659 1.099485 6.192034 4.624072 5.624710 3.850941 6.257734 4.724067 6.199356 5.421185 5.981677 7.261696 4.611085 6.526248 7.706385 8.952441 7.952936 6.587628 5.611826 5.902790 9.644802 8.729521 3.370780 10.215489 11.145230 11.011607 1.804025 0.000000 0.6736942 0.1249384 0.1136171 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= 205 205 205 205 205 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 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= 11628 NPrTT= 56358 LenC2= 9624 LenP2D= 29651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.29D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1099.60518778344 -1099.54964951441 0.055538269035 -1099.84802829905 -0.298378784643 -1099.09579573746 0.752232561588 -1100.01466570930 -0.918869971840 -1100.06850788421 -0.053842174910 -1100.07230317235 -0.003795288143 -1100.07268068883 -0.000377516472 -1100.07270389944 -0.000023210613 -1100.07300500791 -0.000301108475 -1100.07300475298 0.000000254932 -1100.07300525723 -0.000000504248 -1100.07300541374 -0.000000156512 -1100.07300547283 -0.000000059091 -1100.07300547354 -0.000000000708 -1100.07300547360 -0.000000000057 -1100.07300547359 0.000000000010 -1100.07300547 17 1.095948357003e+03 -4.994063948408e+03 1.591801164782e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39612815e-01 -7.45600296e-01 -5.72677047e-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 17 8 7 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 1 1 1 1 1 0.044277667 0.000821751 -0.011108589 -0.051518580 0.017392093 0.043137424 -0.012770536 -0.002265694 0.009875385 0.002248258 0.005334773 -0.001819403 0.000693903 -0.002845573 -0.001797034 0.001729314 0.000759689 0.006462326 -0.001192160 -0.004003152 -0.001415075 -0.000337976 0.000149519 -0.005855975 0.000244651 0.002964515 0.002652510 0.000994036 0.001167878 0.006383115 -0.001963454 -0.000363053 -0.005632618 0.001453224 0.002558027 0.007550078 -0.000907756 0.000504836 0.000696344 -0.005562260 0.001736860 -0.001429274 0.042249604 -0.019501928 -0.035562031 -0.037035159 0.014017758 0.002005531 -0.001101925 -0.003587385 0.000826408 -0.002933364 -0.002895535 -0.002827584 -0.000983646 -0.000855286 0.000151714 0.000481669 0.001351035 -0.000099218 -0.001023317 -0.002282725 -0.000163336 0.000706571 0.001926615 -0.000696229 -0.000599541 0.000587810 0.001378028 0.004076323 0.000378407 -0.000433514 0.000437940 0.000998045 -0.000888120 -0.000742892 -0.002216157 0.000554569 0.010880908 -0.001653286 -0.011855947 0.000629200 0.001917895 -0.000592845 -0.000868579 -0.002057219 0.000238534 -0.000735302 -0.002119719 0.000599738 0.000666435 0.001900372 -0.000491489 -0.002719199 -0.004858947 0.002659171 0.001331446 0.003958790 0.002179917 0.003707726 -0.002919580 -0.006828205 0.000343705 -0.001505078 0.000142112 0.001212189 0.000836599 -0.000414750 0.005966697 0.003075768 -0.003908554 0.002998743 0.005661571 0.002327272 -0.006627260 0.001754310 -0.002611395 -0.000776413 -0.004826425 0.004860650 0.001103589 -0.009330768 -0.000875946 0.001965520 -0.001667408 0.002626304 0.051518580 0.010282911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1100.08902228156 -1100.08903136237 -0.000009080802 -1100.08903129078 0.000000071590 -1100.08903138179 -0.000000091010 -1100.08903139053 -0.000000008749 -1100.08903139200 -0.000000001469 -1100.08903139206 -0.000000000056 -1100.08903139206 -0.000000000002 -1100.08903139 8 1.095329230485e+03 -4.954372249634e+03 1.572264630036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.704636 -18.743941 -14.034968 -10.015131 -9.971321 -9.945243 -9.899356 -9.896224 -9.888130 -9.881908 -9.879175 -9.878575 -9.878445 -9.878200 -9.877660 -9.874161 -9.183250 -7.008724 -6.995925 -6.994969 -0.955912 -0.857168 -0.780541 -0.730735 -0.717718 -0.698840 -0.673438 -0.651840 -0.639004 -0.599709 -0.571846 -0.546966 -0.542188 -0.514801 -0.504184 -0.501826 -0.455289 -0.438696 -0.430031 -0.421485 -0.409822 -0.393471 -0.389155 -0.382519 -0.372459 -0.369180 -0.363136 -0.352622 -0.348115 -0.343653 -0.339220 -0.333050 -0.320693 -0.318518 -0.313304 -0.295560 -0.293645 -0.289473 -0.279461 -0.277430 -0.274633 -0.269576 -0.267913 -0.265807 -0.264154 -0.249764 -0.224213 -0.215563 -0.044357 -0.031043 0.065405 0.076984 0.090435 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1.158287 1.167629 1.181588 1.187524 1.201825 1.218928 1.230309 1.246779 1.259174 1.305637 1.323823 1.391579 1.446502 1.465192 1.555802 1.690533 5.885631 5.903302 5.917413 8.675160 22.377182 22.482801 22.521201 22.563473 22.570022 22.602843 22.625345 22.642537 22.654163 22.669712 22.684421 22.696333 22.701481 31.484150 41.548740 217.552021 137.017117 29.117776 22.045126 15.958252 15.956432 15.959832 15.957615 15.956450 15.958030 15.958942 15.958170 15.958773 15.957792 15.957729 15.957987 15.957739 21.398417 20.480280 20.496647 20.498160 2.440981 2.097185 2.478275 1.475971 1.392484 1.418898 1.428852 2.007587 1.395473 1.430638 1.493718 1.510854 1.466944 1.345515 1.179789 1.243691 1.435703 1.032221 1.482976 0.854329 0.921092 1.147517 1.069749 1.519826 1.130233 1.064573 1.077112 2.143572 1.129812 1.318799 1.148295 1.430551 1.254116 1.185036 1.172061 1.146321 1.365115 1.254899 2.194220 1.155825 1.262194 1.299541 1.990543 1.193003 1.019369 1.520365 2.040184 2.391342 2.592380 2.117101 1.387114 1.122168 1.009797 1.173841 1.030852 1.077046 1.097546 1.099877 1.102190 1.395861 1.023438 0.981400 1.125859 1.246976 1.246079 1.304490 0.920011 1.236192 1.085330 1.121153 1.151558 1.412693 1.152815 0.997200 1.169903 1.316913 1.269663 1.321196 1.102427 1.162349 1.178732 1.535385 1.216508 1.374810 1.488958 1.472598 1.519976 1.505361 1.487322 1.447183 1.414206 1.367823 1.421521 1.277273 1.448706 1.451461 1.483472 1.180457 1.442859 1.367335 1.404530 1.678292 1.689968 1.726186 1.716622 1.944448 1.679427 1.697233 2.007101 2.204500 2.133123 2.262209 2.051792 2.429281 2.164339 2.199497 2.082089 2.120487 2.505423 3.081359 2.629667 1.874457 2.476936 1.476283 1.943763 1.695468 2.473426 2.633512 2.405177 2.069267 2.234825 2.251811 3.139503 2.905554 2.362176 2.647095 2.512945 2.600810 2.757310 3.092224 2.944852 3.004396 2.960196 2.987862 2.860116 3.112492 3.068943 2.607830 2.948009 3.058908 3.084088 2.884943 2.808805 2.527117 2.774980 2.813620 2.839732 2.880995 2.591848 2.770358 2.690509 2.580192 2.674767 2.643918 2.624130 2.633032 2.558964 2.567911 2.607353 2.735762 2.740278 2.702439 2.688736 2.838420 2.806549 2.790507 3.639447 2.823728 2.849106 5.124110 16.519663 16.561953 16.527379 34.775169 57.409150 57.417380 57.416438 57.384289 57.415833 57.412321 57.404322 57.390148 57.391123 57.384358 57.377345 57.376584 57.372252 80.073871 105.845307 561.749071 1.095329230485D+03 PT2883.700S 2018-04-17T23:48:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl O N 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 H H H H H -0.008458 -0.244517 -0.369619 -0.406998 -0.383986 -0.398133 -0.425928 -0.390678 -0.028599 -0.382410 -0.360478 -0.732840 -0.360017 -0.710489 0.307899 -0.746785 0.192200 0.259681 0.196089 0.198649 0.190481 0.195464 0.200091 0.196635 0.207213 0.193527 0.266005 0.194189 0.192123 0.191302 0.194003 0.223156 0.238515 0.204823 0.195656 0.196223 0.297390 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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0.74383 1.22403 0.97412 1.01201 1.08248 0.92726 1.79211 1.80024 1.79495 0.22866 0.22794 0.22846 0.78230 0.88595 0.81803 0.77864 0.94421 0.84168 1.13254 0.85917 0.97309 0.86865 1.03910 1.25501 1.07651 0.30398 0.42900 0.33838 1.15918 0.83112 0.82806 0.70024 1.06797 0.97536 1.06456 0.31227 0.10717 0.31329 1.17429 0.81422 0.72230 0.62584 0.86312 0.91786 0.87771 0.06578 0.19125 0.14355 1.17430 0.81421 0.72196 0.63457 0.86147 0.91033 0.88239 0.06052 0.16941 0.14996 1.17431 0.81421 0.72346 0.62176 0.86580 0.90782 0.87733 0.06563 0.18078 0.14635 1.17432 0.81417 0.72424 0.63679 0.88240 0.87436 0.89290 0.10708 0.15069 0.14148 1.17431 0.81421 0.72340 0.62011 0.86583 0.90853 0.87750 0.06623 0.18759 0.14414 1.17437 0.81415 0.73385 0.54720 0.90251 0.82136 0.86185 0.07378 0.03163 0.08878 1.17431 0.81422 0.72400 0.61707 0.86662 0.90697 0.87721 0.06742 0.18190 0.14361 1.17432 0.81424 0.72490 0.61161 0.86557 0.90677 0.87678 0.05930 0.18026 0.13974 1.17425 0.81430 0.72429 0.70563 0.88342 0.91760 0.90820 0.16609 0.21529 0.19770 1.17431 0.81428 0.72453 0.60670 0.86129 0.90812 0.87890 0.06980 0.17993 0.13891 1.17427 0.81436 0.72501 0.68392 0.89057 0.91216 0.89548 0.18238 0.22689 0.19198 1.17454 0.81425 0.79455 0.20112 0.80741 0.86612 0.81503 0.08318 0.07992 0.07709 1.17449 0.81399 0.73699 0.82791 0.81854 0.92519 0.84673 0.15938 0.19975 0.16117 0.51405 0.30069 0.51285 0.24742 0.51383 0.29042 0.51333 0.28621 0.51396 0.30255 0.51366 0.29158 0.51205 0.29283 0.51345 0.29238 0.51314 0.28655 0.51393 0.29825 0.51239 0.22702 0.51369 0.29617 0.51375 0.29927 0.51364 0.29965 0.51340 0.29694 0.50934 0.26916 0.50941 0.25659 0.50971 0.28817 0.51422 0.29209 0.51420 0.29071 0.48616 0.20458 0.51092 0.27876 0.51148 0.27440 0.51101 0.27981 0.50468 0.20115 0.50486 0.20105 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 Cl O N 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 H H H H H -0.086910 -0.275428 -0.359219 -0.395920 -0.379123 -0.377429 -0.398440 -0.381855 -0.049481 -0.373317 -0.353497 -0.706770 -0.356769 -0.697009 0.286797 -0.664147 0.185261 0.239732 0.195749 0.200459 0.183485 0.194768 0.195113 0.194180 0.200312 0.187817 0.260598 0.190146 0.186978 0.186713 0.189658 0.221499 0.234005 0.202113 0.193697 0.195089 0.309262 0.210319 0.214120 0.209179 0.294174 0.294088 0.00000 4.34430497e-01 -7.73504000e-01 -1.24897883e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1042 -1.9661 -0.3175 2.2772 -107.8782 -104.4566 -111.9329 -4.2715 3.7372 -2.4215 0.2110 3.6326 -3.8436 -4.2715 3.7372 -2.4215 -7.6640 4.9315 93.3880 4.4822 -26.5584 49.0328 -17.5028 -8.6833 25.1092 6.2303 -10764.9856 -1457.5820 -884.8403 71.7455 551.4815 176.6706 164.9306 426.6094 191.1165 -1961.0469 -1970.3274 -392.0434 109.0330 138.2162 11.2395 0 -1100.0890314 3.691E-9 5.817E-6 0.1568824,2.7007638,-2.8576462,-3.1757252,2.7785537,-1.8003588 C01 [X(C13H26Cl1N1O1)] 0.4344305 -0.773504 -0.1248979 @ -0.000011583 0.000011339 0.000003713 0.000006110 0.000014664 -0.000006197 0.000002300 0.000000918 -0.000005754 -0.000002034 -0.000000676 0.000005047 -0.000000543 -0.000001989 0.000006186 0.000005725 0.000001523 0.000002764 0.000007901 -0.000004954 -0.000003630 -0.000002354 -0.000003843 -0.000001635 -0.000010681 0.000024440 0.000005718 0.000000844 -0.000002269 0.000001119 -0.000002995 -0.000004239 -0.000001648 -0.000000473 -0.000002526 -0.000011518 -0.000000434 -0.000003569 -0.000003119 -0.000003675 -0.000005188 -0.000003816 0.000005667 -0.000023280 -0.000010661 0.000013720 -0.000015761 -0.000008083 0.000003958 0.000003530 -0.000002477 -0.000002188 0.000002887 -0.000001071 0.000002728 -0.000003067 0.000002248 -0.000000631 0.000000048 0.000001205 -0.000000330 -0.000002606 0.000001428 0.000000908 -0.000002140 0.000001245 0.000004203 0.000010194 0.000006307 0.000003688 0.000000150 0.000004653 0.000000000 0.000000267 -0.000001739 0.000000259 0.000001118 0.000000173 0.000001120 0.000000161 0.000003500 0.000000682 -0.000003684 -0.000001021 -0.000000015 -0.000003883 0.000000949 -0.000000914 -0.000001218 -0.000001146 -0.000000995 -0.000002105 -0.000002953 0.000002499 0.000004116 0.000008159 0.000002364 0.000007935 0.000005847 0.000001703 0.000006026 0.000007158 -0.000000622 -0.000004682 -0.000001196 -0.000000602 -0.000005318 -0.000003252 -0.000003403 0.000002032 0.000010903 -0.000001753 -0.000002902 -0.000004877 -0.000002060 -0.000004271 -0.000002494 -0.000001437 -0.000004148 -0.000002020 -0.000011975 0.000009213 0.000000937 -0.000004683 0.000007756 0.000001047 221.5981999999999 AuxInfo=1/0/N:14,12,13,11,10,8,6,4,5,7,16,9,15,1,3,2/CRV:13.3,16.1/rA:42ClO1NCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s9;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s3;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000296043 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C13H26ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 221.5981999999999 0 1 AuxInfo=1/0/N:14,12,13,11,10,8,6,4,5,7,16,9,15,1,3,2/CRV:13.3,16.1/rA:42ClO1NCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s9;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s3;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25133.inp" -scrdir="/scratch/" chk=000296043-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 000296043 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 35 16 14 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 1 1 1 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 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 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| 0.000243 0.000073 0.075867 0.026446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.292209e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.6893740451 220 500 220 68 68 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 0 221.5981999999999 AuxInfo=1/0/N:14,12,13,11,10,8,6,4,5,7,16,9,15,1,3,2/CRV:13.3,16.1/rA:42ClO1NCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s9;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s3;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.081860 0.000000 3.043198 2.344846 0.000000 6.271223 3.615067 3.815278 0.000000 5.362022 3.789458 3.070103 1.546557 0.000000 6.967655 4.410880 4.975008 1.545593 2.575314 0.000000 5.174219 3.912294 2.502243 2.598033 1.546886 3.970279 0.000000 8.120337 4.996018 6.053568 2.579433 3.959258 1.545128 5.176290 0.000000 4.492117 2.922795 1.481577 3.216650 2.614104 4.652500 1.553481 5.647449 0.000000 9.025549 6.140751 7.301585 3.963878 5.158036 2.582798 6.519389 1.545529 7.054612 0.000000 10.279595 7.070435 8.482500 5.161817 6.505054 3.965632 7.758664 2.582468 8.168180 1.545238 0.000000 5.085214 4.085473 2.475022 4.599095 3.968641 6.097928 2.562499 7.024208 1.543682 8.483095 9.529663 0.000000 11.299826 8.323169 9.757158 6.510092 7.741308 5.166111 9.087934 3.966506 9.551150 2.583316 1.545978 10.957941 0.000000 12.590095 9.388977 10.973100 7.738575 9.066773 6.507304 10.335543 5.159321 10.710523 3.961755 2.576879 12.059692 1.544056 0.000000 2.909121 1.274039 1.366401 3.956937 3.606692 4.851617 3.516941 5.742751 2.507841 6.872862 7.965874 3.594190 9.178823 10.347088 0.000000 1.902582 2.386500 2.491208 5.210691 4.739072 5.843455 4.779968 6.757214 3.892049 7.676603 8.789946 4.806776 9.850010 11.044248 1.531000 0.000000 7.153395 4.381059 4.464455 1.110808 2.181379 2.181103 2.806598 2.805395 3.527906 4.258608 5.280798 4.669469 6.698185 7.820918 4.769740 6.132390 0.000000 5.896268 2.682151 3.389797 1.107664 2.185228 2.170124 2.869849 2.803547 2.907760 4.233626 5.269795 4.305876 6.668816 7.803582 3.274787 4.595753 1.783229 0.000000 6.065243 4.874411 4.022759 2.177200 1.109412 2.775921 2.169343 4.221902 3.542633 5.250285 6.657541 4.730436 7.796450 9.171056 4.636426 5.649442 2.548942 3.094642 0.000000 4.503663 3.407236 2.726100 2.180088 1.108998 2.821514 2.182756 4.260957 2.849427 5.289511 6.698556 4.288303 7.831997 9.209878 3.048118 3.921040 3.095393 2.518562 1.774057 0.000000 7.520935 5.376137 5.604045 2.184610 2.799389 1.110846 4.233384 2.181384 5.214904 2.824893 4.259529 6.596484 5.299354 6.696628 5.658961 6.607487 2.544832 3.090833 2.539144 3.147227 0.000000 6.346634 4.104912 4.789249 2.177512 2.806767 1.110136 4.270388 2.178572 4.807069 2.799332 4.248249 6.331133 5.270780 6.679491 4.470533 5.218553 3.094512 2.512761 3.096852 2.597175 1.777770 0.000000 6.230658 4.639452 3.436385 2.816473 2.181626 4.239836 1.109111 5.272898 2.163791 6.679463 7.815140 2.736426 9.198318 10.372413 4.426872 5.783345 2.568451 3.189515 2.534669 3.096872 4.408392 4.786519 0.000000 4.970200 4.631156 2.767929 3.541645 2.188097 4.755177 1.110607 6.085339 2.177304 7.336297 8.654464 2.785206 9.918859 11.224868 3.963886 4.996624 3.786521 3.897191 2.442844 2.550484 4.857438 4.943619 1.777498 0.000000 7.842686 4.366886 5.786318 2.791246 4.240155 2.177730 5.298429 1.109820 5.456933 2.179720 2.817209 6.809710 4.253602 5.280695 5.295239 6.304569 3.102721 2.557652 4.752863 4.445650 3.094917 2.540227 5.453355 6.283049 0.000000 8.832832 5.599666 6.500406 2.821505 4.254040 2.180424 5.295859 1.110392 5.849890 2.180650 2.805686 7.091287 4.255074 5.273070 6.350400 7.508396 2.590759 3.155386 4.423098 4.799964 2.527764 3.094806 5.156852 6.239141 1.776337 0.000000 5.061447 2.426659 2.069694 2.861007 2.835975 4.294515 2.184732 5.032947 1.104395 6.491146 7.465369 2.175522 8.897070 9.964796 2.531759 4.053767 3.107841 2.259382 3.862933 3.152881 5.019693 4.528682 2.527417 3.090802 4.692533 5.201609 0.000000 8.544212 5.904638 7.163014 4.245209 5.275781 2.815801 6.700337 2.179009 7.144614 1.110286 2.179972 8.638134 2.806212 4.248596 6.592934 7.196902 4.786389 4.406109 5.431942 5.171574 3.162901 2.574924 7.033397 7.456319 2.527754 3.095179 6.632299 0.000000 9.449300 6.864268 7.744092 4.259739 5.275981 2.807297 6.690499 2.181525 7.444459 1.110625 2.180244 8.858638 2.817867 4.253542 7.460833 8.263438 4.470137 4.776279 5.131539 5.465574 2.593074 3.108478 6.800870 7.408820 3.096205 2.543051 7.000496 1.776318 0.000000 10.857458 7.522023 8.815209 5.292524 6.690860 4.255551 7.843371 2.818899 8.318034 2.181177 1.110361 9.588552 2.180015 2.800716 8.424601 9.388845 5.175914 5.475251 6.785265 7.055831 4.442834 4.784785 7.741894 8.765699 3.155534 2.585282 7.591350 3.096371 2.532098 0.000000 10.072231 6.644942 8.297407 5.268637 6.680867 4.253306 7.839471 2.805612 8.036643 2.180553 1.110338 9.369796 2.179420 2.804922 7.655240 8.456669 5.437199 5.141115 7.007409 6.822763 4.792945 4.451986 7.933251 8.795006 2.583630 3.115840 7.237400 2.540565 3.096240 1.775776 0.000000 6.171230 4.774780 3.433999 4.702147 4.246350 6.245339 2.807669 7.058039 2.186439 8.565790 9.531616 1.104717 11.003755 12.043624 4.488763 5.806087 4.507425 4.500907 4.898915 4.807911 6.680294 6.659348 2.521463 3.140388 6.892982 6.950960 2.526893 8.858477 8.902454 9.462104 9.404182 0.000000 5.036316 3.997337 2.719685 5.271181 4.798615 6.738564 3.526709 7.547397 2.196503 9.005043 9.968506 1.103952 11.406095 12.445407 3.567529 4.665892 5.396973 4.771528 5.663687 4.989583 7.358875 6.898499 3.754392 3.799486 7.181755 7.659834 2.516851 9.107937 9.487877 10.065401 9.691928 1.789866 0.000000 4.909324 4.803340 2.779546 5.218654 4.294068 6.665210 2.826956 7.743661 2.202048 9.152700 10.295779 1.107407 11.681540 12.852774 4.062764 5.052515 5.338680 5.074632 4.895612 4.524827 7.043457 6.835931 3.091740 2.593112 7.624261 7.842452 3.105371 9.266055 9.440749 10.377659 10.204832 1.785303 1.793092 0.000000 11.635947 8.868152 10.091202 6.695300 7.820250 5.280707 9.212791 4.255079 9.843591 2.807603 2.178718 11.253351 1.109484 2.181998 9.624209 10.309012 6.838192 7.026389 7.717039 7.949579 5.178639 5.436779 9.290109 9.973377 4.788246 4.455954 9.276757 3.120455 2.585600 2.536373 3.093606 11.271543 11.792927 11.910268 0.000000 10.911546 8.139440 9.645026 6.678622 7.815076 5.282292 9.212000 4.247752 9.608881 2.810509 2.177691 11.068884 1.109321 2.182510 8.961342 9.471677 7.039075 6.770773 7.916983 7.747780 5.486054 5.151193 9.451863 10.002337 4.432623 4.783147 8.990489 2.576287 3.144704 3.093253 2.530385 11.223622 11.476779 11.761957 1.774624 0.000000 2.453735 3.232967 1.025602 4.572132 3.554290 5.666743 2.898235 6.866394 2.170051 8.051694 9.306647 2.765525 10.529753 11.799458 2.056465 2.613074 5.227441 4.295368 4.334537 3.097362 6.175238 5.409951 3.876290 2.754891 6.679355 7.334301 2.997502 7.861991 8.416030 9.663648 9.174434 3.804972 3.035328 2.654732 10.808964 10.377360 0.000000 12.457533 9.112406 10.870897 7.850895 9.233200 6.724875 10.437193 5.314558 10.652201 4.285269 2.843110 11.975935 2.198018 1.106560 10.149014 10.817443 7.968460 7.758877 9.465992 9.338859 7.083783 6.847353 10.502945 11.373676 5.201695 5.484578 9.837284 4.476424 4.818429 3.160569 2.618211 11.985518 12.267114 12.821821 3.108383 2.548858 11.735058 0.000000 13.344348 10.294226 11.873156 8.670160 9.937590 7.363222 11.260109 6.100046 11.671341 4.782351 3.540852 13.051520 2.205344 1.105752 11.220385 11.832959 8.796272 8.769214 9.990373 10.026036 7.480491 7.454926 11.331448 12.111455 6.267922 6.266284 10.958396 4.935807 4.945049 3.818488 3.820965 13.064563 13.448535 13.816562 2.531060 2.531623 12.667332 1.787472 0.000000 13.099470 9.771818 11.270028 7.864178 9.236533 6.722590 10.436856 5.319539 10.864707 4.282426 2.843240 12.146728 2.197652 1.106537 10.741376 11.561109 7.789540 7.983341 9.297272 9.506868 6.845920 7.064959 10.355725 11.346974 5.508904 5.199076 10.100260 4.811283 4.470454 2.613846 3.168459 12.029774 12.564285 12.957837 2.547660 3.108427 12.119667 1.785480 1.787623 0.000000 2.443289 2.704556 3.195840 5.999744 5.673929 6.657856 5.606933 7.415837 4.509886 8.337451 9.328913 5.227961 10.392181 11.494993 2.164684 1.099634 6.867695 5.247892 6.639640 4.931411 7.501576 6.055794 6.541468 5.876308 6.830062 8.154483 4.540639 7.846309 9.016591 9.937442 8.879778 6.221564 4.855791 5.540413 10.939727 9.991969 3.358622 11.169667 12.290913 12.029107 0.000000 2.443312 2.698222 3.208241 5.170418 4.795487 5.511076 5.172031 6.396483 4.527209 7.128911 8.257594 5.641067 9.196703 10.420563 2.165658 1.099485 6.192033 4.624071 5.624710 3.850940 6.257734 4.724067 6.199355 5.421184 5.981677 7.261696 4.611085 6.526248 7.706384 8.952441 7.952936 6.587628 5.611825 5.902789 9.644803 8.729522 3.370780 10.215489 11.145230 11.011607 1.804024 0.000000 C13H26ClNO 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 0 221.5981999999999 AuxInfo=1/0/N:14,12,13,11,10,8,6,4,5,7,16,9,15,1,3,2/CRV:13.3,16.1/rA:42ClO1NCCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s3s7;s8;s10;s9;s11;s13;s2s3;s1s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s3;s14;s14;s14;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6736942 0.1249384 0.1136171 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= 11628 NPrTT= 56358 LenC2= 9624 LenP2D= 29651. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.29D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1099.63089906743 -1099.31331056787 0.317588499562 -1099.77873836813 -0.465427800264 -1099.68893381742 0.089804550709 -1100.05015830137 -0.361224483941 -1100.08128188143 -0.031123580065 -1100.08822224110 -0.006940359669 -1100.08882303411 -0.000600793011 -1100.08888369175 -0.000060657639 -1100.08889157835 -0.000007886605 -1100.08893107373 -0.000039495379 -1100.08893125374 -0.000000180007 -1100.08893125750 -0.000000003764 -1100.08893130067 -0.000000043170 -1100.08893130317 -0.000000002493 -1100.08893130338 -0.000000000210 -1100.08893130346 -0.000000000082 -1100.08893130343 0.000000000027 -1100.08893130 18 1.095329643531e+03 -4.954372965958e+03 1.572265017078e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 939524096 MDV= 643857046 LenX= 643857046 LenY= 643808205 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= 24310 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909269. 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= 24310 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= 1.03D-14 1.00D-09 XBig12= 1.75D+02 4.61D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 9.71D+01 3.32D+00. 126 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 3.51D-01 6.63D-02. 124 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 1.71D-04 1.97D-03. 51 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 2.02D-08 1.16D-05. 3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 9.50D-13 1.05D-07. 1 vectors produced by pass 6 Test12= 1.03D-14 1.00D-09 XBig12= 3.01D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 557 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.260 -6.020 156.095 13.001 -0.201 135.668 269.053 -5.243 248.042 45.717 -7.608 241.831 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2515.400S 2018-04-17T23:59:18.000+02:00 -100.70463 -18.74393 -14.03496 -10.01512 -9.97131 -9.94524 -9.89935 -9.89623 -9.88813 -9.88190 -9.87917 -9.87857 -9.87844 -9.87820 -9.87766 -9.87416 -9.18324 -7.00872 -6.99592 -6.99496 -0.95591 -0.85716 -0.78054 -0.73073 -0.71771 -0.69884 -0.67344 -0.65184 -0.63900 -0.59971 -0.57184 -0.54696 -0.54218 -0.51480 -0.50418 -0.50182 -0.45529 -0.43869 -0.43003 -0.42148 -0.40982 -0.39347 -0.38915 -0.38251 -0.37246 -0.36918 -0.36313 -0.35262 -0.34811 -0.34365 -0.33922 -0.33304 -0.32069 -0.31852 -0.31330 -0.29556 -0.29364 -0.28947 -0.27946 -0.27743 -0.27463 -0.26958 -0.26791 -0.26581 -0.26415 -0.24976 -0.22421 -0.21556 -0.04435 -0.03104 0.06541 0.07700 0.09044 0.09425 0.09566 0.09938 0.10303 0.11591 0.11633 0.12332 0.12932 0.13303 0.13751 0.14610 0.15198 0.15523 0.16006 0.16293 0.16694 0.17138 0.17511 0.17919 0.18279 0.18449 0.18810 0.19496 0.19714 0.19852 0.20013 0.20512 0.20947 0.21874 0.22670 0.23475 0.23625 0.23846 0.24635 0.25323 0.26099 0.26785 0.27158 0.27385 0.27690 0.28451 0.28987 0.29944 0.31400 0.31487 0.31950 0.32143 0.32553 0.33361 0.34015 0.35701 0.36758 0.37116 0.38034 0.38456 0.39642 0.39923 0.40796 0.42329 0.43491 0.44479 0.45009 0.46301 0.48270 0.49306 0.49958 0.50438 0.51433 0.51958 0.53127 0.55157 0.55751 0.56693 0.59469 0.59896 0.61606 0.64237 0.66237 0.68345 0.69751 0.72904 0.76245 0.79049 0.80147 0.82070 0.83580 0.85267 0.87691 0.88669 0.89968 0.91675 0.92752 0.94978 0.96522 0.98848 0.99500 0.99805 1.00925 1.02069 1.03490 1.05457 1.06413 1.07556 1.07940 1.08075 1.08955 1.10526 1.10682 1.12817 1.14347 1.14581 1.15829 1.16763 1.18159 1.18753 1.20183 1.21893 1.23032 1.24678 1.25917 1.30564 1.32382 1.39158 1.44649 1.46519 1.55581 1.69057 5.88561 5.90334 5.91741 8.67517 22.37719 22.48280 22.52120 22.56348 22.57002 22.60285 22.62535 22.64254 22.65417 22.66972 22.68442 22.69633 22.70148 31.48416 41.54875 217.55203 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 Cl O N 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 H H H H H -0.086936 -0.275557 -0.359467 -0.395944 -0.379052 -0.377367 -0.398479 -0.381818 -0.049267 -0.373273 -0.353443 -0.706798 -0.356730 -0.696988 0.287106 -0.664047 0.185237 0.239706 0.195738 0.200428 0.183467 0.194757 0.195105 0.194178 0.200286 0.187807 0.260503 0.190128 0.186950 0.186696 0.189626 0.221499 0.234023 0.202133 0.193668 0.195073 0.309268 0.210305 0.214118 0.209172 0.294140 0.294047 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 Cl O N C C C C C C C C C C C C C -0.086936 -0.275557 -0.050199 0.028999 0.017115 0.000858 -0.009196 0.006275 0.211235 0.003804 0.022880 -0.049142 0.032011 -0.063393 0.287106 -0.075861 0.00000 -4.59442693e-01 6.66424300e-01 -3.83833787e-01 1.91259867e+02 -6.02009770e+00 1.56094762e+02 1.30014096e+01 -2.01034468e-01 1.35667564e+02 -16.2204 -5.4741 -3.6017 -0.0014 -0.0007 0.0008 12.1081 17.0836 26.6478 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 10.2900 14.3753 25.9001 41.6129 44.8297 61.1130 82.9309 86.5544 99.6626 110.0726 120.2568 136.4023 143.6646 169.9417 202.1366 212.8596 220.4894 230.3573 273.4947 288.7131 320.8823 372.7875 402.0198 430.5927 440.8283 466.1532 525.7969 569.7643 575.7487 668.0770 671.1319 720.2555 725.7539 738.2305 771.8060 819.1400 845.2522 867.6563 887.7857 894.9710 905.5851 941.4093 954.7296 981.2730 998.8918 1010.2447 1023.0563 1047.8314 1058.8791 1075.1715 1080.0253 1080.7394 1101.1707 1128.2758 1132.2196 1147.5633 1165.0909 1186.9904 1205.5019 1224.2428 1232.6391 1252.2748 1256.8004 1260.6028 1272.9521 1282.6007 1284.7876 1294.4998 1298.2817 1301.0909 1313.5869 1331.3537 1345.4367 1349.5406 1352.7119 1355.1079 1362.7758 1388.5731 1391.7176 1418.4432 1453.2286 1460.3868 1461.1719 1465.1404 1465.4791 1471.9025 1472.3663 1475.2186 1476.7508 1479.1712 1485.0746 1488.4107 1510.7439 1603.3505 2947.9268 2949.7019 2951.8965 2954.4286 2957.3436 2961.3005 2966.8857 2970.6825 2970.8963 2977.5380 2983.3245 2990.2845 3000.7446 3006.7568 3016.8179 3022.4138 3034.9891 3043.8949 3045.4038 3067.3693 3069.4114 3071.5543 3075.5396 3091.7785 3154.0930 3488.8231 2.7734 5.3920 2.6204 3.5824 4.2941 3.0483 2.9549 1.7938 3.0510 2.6976 4.9941 1.8657 2.2005 3.0042 3.9921 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