Gaussian 09 GINC-KIMIK2020 CBGUSER 000244502 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1586999999999 0 1 AuxInfo=1/0/N:11,18,16,17,9,12,13,14,7,15,8,6,10,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3/rA:40OOOCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s5;s4;s2s4;s7;s6;s6;s9;s10;s10;s3s12;s13;s14;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5713.inp" -scrdir="/scratch/" chk=000244502.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 000244502 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 16 16 16 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 1 1 1 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 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 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 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 4 5 5 8 15 40 7 8 19 6 20 10 11 21 9 22 23 24 25 12 26 27 13 14 28 29 30 15 31 32 16 33 17 34 35 36 18 37 18 38 39 1.4531 1.4315 1.4432 1.4491 1.4366 0.9754 1.5301 1.5445 1.1106 1.5476 1.1055 1.5116 1.5324 1.1225 1.5343 1.1059 1.1093 1.1019 1.1006 1.5309 1.1061 1.1144 1.4047 1.4031 1.0969 1.0975 1.0963 1.5309 1.1073 1.1086 1.3973 1.0879 1.3974 1.0892 1.1053 1.1058 1.3982 1.0883 1.3984 1.089 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 15 1 1 1 7 7 8 1 1 1 2 2 6 5 5 5 10 10 11 4 4 4 9 9 22 2 2 2 4 4 24 7 7 7 12 12 26 6 6 13 6 6 6 28 28 29 9 9 9 15 15 31 10 10 16 10 10 17 3 3 3 12 12 35 13 13 18 14 14 18 16 16 17 1 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 5 8 40 7 8 19 8 19 19 2 6 20 6 20 20 10 11 21 11 21 21 9 22 23 22 23 23 4 24 25 24 25 25 12 26 27 26 27 27 13 14 14 28 29 30 29 30 30 15 31 32 31 32 32 16 33 33 17 34 34 12 35 36 35 36 36 18 37 37 18 38 38 17 39 39 109.6721 109.1776 110.5137 110.0684 103.6585 102.9155 113.7607 112.1001 113.3697 105.1133 113.5907 106.3363 109.0428 106.9369 115.1615 113.7332 109.0602 106.7594 109.8528 109.068 108.1902 110.6633 110.0176 109.9121 110.5617 109.2565 106.3339 105.6473 104.7412 107.0028 113.8003 114.4984 110.3183 111.5376 110.2464 108.5494 110.3431 109.8837 106.1196 118.9193 121.7569 119.3109 111.0159 111.1381 111.9595 107.5111 107.0063 107.9969 110.8926 110.8006 109.975 109.5399 109.6599 105.8466 120.2668 120.1003 119.6314 120.2072 120.048 119.7336 110.5446 108.9113 102.5201 112.0686 112.5652 109.777 120.2282 119.8059 119.9648 120.3178 119.7412 119.9409 119.6679 120.203 120.1282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 5 5 5 4 4 4 8 8 8 5 5 5 40 40 40 1 1 1 8 8 8 19 19 19 1 1 1 7 7 7 19 19 19 1 1 1 2 2 2 20 20 20 5 5 11 11 21 21 5 5 5 10 10 10 21 21 21 4 4 4 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 6 6 14 14 6 6 13 13 9 9 9 31 31 31 32 32 32 10 10 33 33 10 10 34 34 13 13 37 37 14 14 38 38 1 1 1 1 1 1 2 2 2 2 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 5 5 5 5 5 5 8 8 8 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 7 8 19 2 6 20 1 6 20 4 24 25 12 35 36 9 22 23 9 22 23 9 22 23 2 24 25 2 24 25 2 24 25 10 11 21 10 11 21 10 11 21 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 12 26 27 12 26 27 12 26 27 15 31 32 15 31 32 15 31 32 16 33 16 33 17 34 17 34 3 35 36 3 35 36 3 35 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 39 -101.9942 20.0262 138.3548 -27.0194 92.1059 -140.1988 23.0287 -99.0955 135.7846 -10.7576 -131.2245 111.6513 -60.4289 63.1114 179.3722 -55.9199 -178.3924 64.8437 -171.7375 65.79 -50.974 57.9822 -64.4903 178.7457 -5.4006 108.9517 -122.8751 114.125 -131.5227 -3.3495 -116.2296 -1.8773 126.2959 31.9839 154.9677 -88.3542 148.8372 -88.179 28.4991 -90.9887 31.9951 148.6732 -144.8213 36.4955 92.6299 -86.0533 -25.7925 155.5243 174.9791 55.3672 -65.5005 -59.7475 -179.3593 59.7729 59.2156 -60.3962 178.736 171.1461 -65.9029 49.9405 -66.6994 56.2516 172.095 49.9938 172.9448 -71.2118 -175.2887 62.8431 -53.8284 61.8155 -60.0526 -176.7241 -54.8628 -176.7309 66.5976 -178.8401 0.7043 -0.1242 179.4203 179.0356 -2.1871 0.3574 179.1347 -176.7771 61.5264 -62.7961 -54.1746 -175.871 59.8065 61.5776 -60.1189 175.5587 -0.1481 179.4689 -179.6946 -0.0776 -0.3204 179.8078 -179.1016 1.0266 0.1876 179.8419 -179.4288 0.2255 0.0463 -179.6083 179.9178 0.2632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 234 240 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 40 40 40 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= 58414 LenC2= 10799 LenP2D= 35315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.01D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00164 0.00260 0.00320 0.00355 0.00372 0.00376 0.00448 0.00920 0.01207 0.01708 0.02061 0.02091 0.02108 0.02113 0.02118 0.02126 0.02145 0.02243 0.03520 0.03550 0.03631 0.03850 0.04027 0.04309 0.04756 0.04780 0.04814 0.04824 0.04872 0.05128 0.05338 0.05495 0.05617 0.05711 0.05739 0.06050 0.07824 0.08285 0.08356 0.08462 0.08848 0.09910 0.10788 0.11167 0.11935 0.12070 0.12150 0.12283 0.13272 0.13999 0.14825 0.15760 0.15814 0.15984 0.16000 0.16005 0.16022 0.16042 0.16068 0.16307 0.17168 0.17758 0.20429 0.21750 0.21841 0.21908 0.21996 0.22056 0.22157 0.22922 0.23582 0.25495 0.26582 0.28353 0.28939 0.29240 0.29473 0.30196 0.30273 0.30453 0.31365 0.31809 0.32236 0.32667 0.32798 0.32875 0.32948 0.33025 0.33059 0.33102 0.33213 0.33287 0.33510 0.33732 0.34029 0.34139 0.34362 0.34946 0.34966 0.35020 0.35060 0.35090 0.35535 0.35749 0.39186 0.41320 0.41731 0.42046 0.44970 0.45902 0.46135 0.48756 0.52510 RFO step: Lambda=-1.12678236D-07. 1 2 3 0.00123568 0.00000393 0.00000000 0.00000419 0.00000391 0.00000391 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.81356 2.75445 2.81817 2.80388 2.78386 1.87219 2.88914 2.92622 2.10246 2.90890 2.10483 2.89133 2.92766 2.09125 2.91934 2.09652 2.09366 2.08666 2.09155 2.91981 2.09776 2.09221 2.67808 2.68306 2.08618 2.08407 2.08946 2.90902 2.09387 2.10012 2.67054 2.07228 2.66916 2.07296 2.10151 2.08522 2.67137 2.07139 2.67283 2.07149 2.07095 1.83404 1.87164 1.89662 1.89438 1.78193 1.89625 2.02155 1.93364 1.92673 1.84813 1.92685 1.92731 1.92940 1.87570 1.95298 1.93095 1.91843 1.84528 1.97076 1.90005 1.89363 1.96829 1.89764 1.88928 1.91670 1.91888 1.87023 1.83442 1.89481 1.90061 1.96843 1.94359 1.91862 1.96764 1.90770 1.89461 1.90827 1.92336 1.85903 2.09920 2.11827 2.06568 1.92182 1.92338 1.95013 1.90351 1.87969 1.88401 1.96051 1.92604 1.90725 1.89477 1.90879 1.86390 2.11226 2.07982 2.09110 2.10920 2.09391 2.08005 1.96864 1.93431 1.81707 1.92229 1.92981 1.88781 2.09640 2.09210 2.09468 2.09863 2.09129 2.09327 2.08418 2.09996 2.09904 -2.81203 -0.66866 1.36717 0.59955 2.68841 -1.42583 -0.27698 -2.36416 1.78312 -0.13836 -2.24871 1.94583 -1.05778 1.10673 3.13260 -1.13546 3.01763 0.99153 -3.12638 1.02670 -0.99939 0.94520 -1.18490 3.07219 0.48895 2.55020 -1.56632 2.54338 -1.67855 0.48811 -1.52473 0.53652 2.70318 1.08796 -3.00692 -0.96645 3.12703 -0.96785 1.07262 -1.06616 1.12215 -3.12057 -1.90133 1.23169 2.22339 -0.92678 0.11922 -3.03095 3.10249 1.00190 -1.09264 -1.01533 -3.11593 1.07272 1.09250 -1.00809 -3.10263 3.10415 -1.05297 0.96815 -1.05971 1.06636 3.08748 0.99396 3.12003 -1.14204 3.13830 1.02132 -1.02323 1.01255 -1.10443 3.13421 -1.02512 3.14108 1.09654 3.13923 0.00346 0.00595 -3.12981 -3.13404 0.01638 -0.00086 -3.13363 -3.10944 1.00262 -1.08286 -0.97465 3.13742 1.05193 1.05297 -1.11815 3.07955 -0.00649 3.13685 3.12923 -0.01061 -0.00371 3.14075 3.12913 -0.00960 0.00181 -3.14120 -3.14153 -0.00135 0.00322 -3.13696 -3.14124 0.00177 -0.00003 0.00004 0.00004 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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-0.00206 -0.00200 -0.00204 -0.00183 -0.00177 -0.00252 -0.00230 -0.00225 0.00084 0.00078 0.00081 0.00059 0.00053 0.00056 0.00072 0.00066 0.00069 0.00022 0.00051 0.00033 0.00062 0.00033 0.00061 0.00066 0.00062 0.00064 0.00072 0.00069 0.00071 0.00065 0.00062 0.00064 0.00024 0.00015 0.00014 0.00009 -0.00001 -0.00002 0.00019 0.00009 0.00008 -0.00119 -0.00113 -0.00110 -0.00108 -0.00101 -0.00098 -0.00104 -0.00097 -0.00094 0.00044 0.00042 0.00017 0.00015 -0.00033 -0.00020 -0.00006 0.00007 -0.00022 -0.00020 -0.00019 -0.00031 -0.00029 -0.00028 -0.00026 -0.00024 -0.00023 -0.00013 -0.00007 -0.00010 -0.00005 -0.00010 0.00005 -0.00023 -0.00008 -0.00003 0.00010 -0.00009 0.00005 0.00014 0.00001 -0.00001 -0.00014 -0.00024 0.00013 -0.00016 0.00016 -0.00010 -0.00003 0.00003 0.00021 0.00001 -0.00027 0.00009 0.00001 0.00008 -0.00011 0.00003 -0.00001 -0.00005 0.00003 -0.00006 -0.00002 0.00000 0.00002 0.00013 -0.00017 -0.00003 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00012 -0.00003 0.00004 0.00002 -0.00001 0.00001 0.00005 -0.00001 -0.00011 -0.00001 -0.00002 -0.00008 0.00008 0.00013 0.00007 0.00054 -0.00010 -0.00009 -0.00033 -0.00001 -0.00031 0.00017 0.00006 -0.00024 0.00030 0.00000 0.00016 -0.00039 0.00035 -0.00014 -0.00003 0.00009 -0.00023 -0.00007 0.00016 0.00000 0.00007 0.00007 0.00014 0.00020 -0.00050 0.00009 0.00016 -0.00009 0.00012 -0.00011 0.00004 -0.00004 0.00002 -0.00003 -0.00025 0.00024 0.00001 0.00011 0.00002 -0.00031 0.00001 0.00003 0.00014 -0.00013 0.00004 0.00009 0.00004 0.00000 -0.00003 -0.00001 -0.00005 0.00006 -0.00001 0.00018 -0.00017 0.00002 0.00001 0.00002 0.00000 -0.00005 0.00000 0.00000 0.00005 -0.00005 0.00003 -0.00008 0.00004 -0.00002 -0.00002 0.00004 0.00067 0.00088 0.00109 0.00166 0.00129 0.00145 -0.00372 -0.00361 -0.00366 0.00426 0.00398 0.00427 -0.00009 -0.00007 -0.00005 0.00073 0.00093 0.00079 0.00007 0.00026 0.00013 0.00045 0.00064 0.00050 -0.00314 -0.00277 -0.00270 -0.00275 -0.00238 -0.00232 -0.00329 -0.00292 -0.00286 -0.00066 -0.00100 -0.00090 -0.00108 -0.00142 -0.00132 -0.00086 -0.00121 -0.00111 -0.00024 0.00014 0.00025 0.00063 0.00026 0.00063 0.00060 0.00050 0.00051 0.00042 0.00032 0.00032 0.00035 0.00025 0.00026 0.00000 -0.00006 -0.00014 -0.00025 -0.00030 -0.00038 -0.00011 -0.00016 -0.00024 -0.00152 -0.00151 -0.00154 -0.00142 -0.00142 -0.00145 -0.00137 -0.00136 -0.00140 0.00061 0.00031 0.00024 -0.00006 -0.00047 -0.00029 -0.00010 0.00008 -0.00041 -0.00043 -0.00041 -0.00042 -0.00045 -0.00042 -0.00044 -0.00046 -0.00043 -0.00017 -0.00028 0.00013 0.00002 -0.00012 0.00013 -0.00029 -0.00004 -0.00005 0.00008 0.00006 0.00019 0.00019 0.00006 -0.00006 -0.00019 2.81332 2.75458 2.81801 2.80404 2.78375 1.87216 2.88916 2.92643 2.10247 2.90864 2.10492 2.89134 2.92774 2.09114 2.91938 2.09652 2.09361 2.08669 2.09149 2.91980 2.09776 2.09223 2.67821 2.68289 2.08614 2.08408 2.08946 2.90905 2.09386 2.10010 2.67042 2.07225 2.66920 2.07299 2.10150 2.08523 2.67142 2.07138 2.67272 2.07148 2.07094 1.83396 1.87172 1.89674 1.89445 1.78246 1.89615 2.02146 1.93331 1.92672 1.84781 1.92702 1.92737 1.92917 1.87600 1.95298 1.93111 1.91804 1.84562 1.97062 1.90002 1.89371 1.96807 1.89757 1.88944 1.91670 1.91896 1.87030 1.83455 1.89501 1.90011 1.96852 1.94375 1.91853 1.96776 1.90759 1.89465 1.90822 1.92338 1.85899 2.09895 2.11852 2.06569 1.92192 1.92340 1.94982 1.90352 1.87972 1.88415 1.96038 1.92607 1.90734 1.89482 1.90879 1.86387 2.11224 2.07977 2.09116 2.10919 2.09409 2.07988 1.96865 1.93432 1.81710 1.92229 1.92976 1.88781 2.09640 2.09216 2.09463 2.09866 2.09121 2.09331 2.08417 2.09993 2.09908 -2.81136 -0.66777 1.36826 0.60122 2.68970 -1.42437 -0.28069 -2.36777 1.77946 -0.13410 -2.24473 1.95010 -1.05787 1.10666 3.13256 -1.13473 3.01855 0.99232 -3.12632 1.02696 -0.99927 0.94565 -1.18426 3.07270 0.48581 2.54744 -1.56903 2.54063 -1.68093 0.48579 -1.52802 0.53361 2.70032 1.08730 -3.00792 -0.96735 3.12595 -0.96927 1.07130 -1.06702 1.12094 -3.12168 -1.90157 1.23183 2.22364 -0.92615 0.11947 -3.03032 3.10309 1.00240 -1.09213 -1.01492 -3.11561 1.07304 1.09285 -1.00785 -3.10238 3.10414 -1.05303 0.96801 -1.05995 1.06606 3.08710 0.99385 3.11986 -1.14228 3.13678 1.01981 -1.02477 1.01112 -1.10585 3.13276 -1.02649 3.13972 1.09514 3.13983 0.00377 0.00619 -3.12987 -3.13451 0.01608 -0.00096 -3.13355 -3.10985 1.00219 -1.08327 -0.97507 3.13697 1.05152 1.05253 -1.11861 3.07912 -0.00666 3.13657 3.12936 -0.01059 -0.00383 3.14087 3.12884 -0.00964 0.00177 -3.14111 -3.14147 -0.00116 0.00341 -3.13690 -3.14129 0.00158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000013 0.007145 0.001235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.140327e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 4 5 5 8 15 40 7 8 19 6 20 10 11 21 9 22 23 24 25 12 26 27 13 14 28 29 30 15 31 32 16 33 17 34 35 36 18 37 18 38 39 1.4889 1.4576 1.4913 1.4837 1.4732 0.9907 1.5289 1.5485 1.1126 1.5393 1.1138 1.53 1.5493 1.1066 1.5449 1.1094 1.1079 1.1042 1.1068 1.5451 1.1101 1.1071 1.4172 1.4198 1.104 1.1028 1.1057 1.5394 1.108 1.1113 1.4132 1.0966 1.4125 1.097 1.1121 1.1035 1.4136 1.0961 1.4144 1.0962 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 5 15 1 1 1 7 7 8 1 1 1 2 2 6 5 5 5 10 10 11 4 4 4 9 9 22 2 2 2 4 4 24 7 7 7 12 12 26 6 6 13 6 6 6 28 28 29 9 9 9 15 15 31 10 10 16 10 10 17 3 3 3 12 12 35 13 13 18 14 14 18 16 16 17 1 2 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 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 5 8 40 7 8 19 8 19 19 2 6 20 6 20 20 10 11 21 11 21 21 9 22 23 22 23 23 4 24 25 24 25 25 12 26 27 26 27 27 13 14 14 28 29 30 29 30 30 15 31 32 31 32 32 16 33 33 17 34 34 12 35 36 35 36 36 18 37 37 18 38 38 17 39 39 105.0826 107.2374 108.6681 108.54 102.0968 108.6473 115.8263 110.7895 110.3935 105.8898 110.4003 110.4265 110.5466 107.4698 111.8978 110.6353 109.9179 105.7266 112.9165 108.8648 108.497 112.7749 108.7267 108.2476 109.8187 109.9439 107.1562 105.1043 108.5644 108.8967 112.7829 111.3596 109.9288 112.7376 109.3033 108.5534 109.3356 110.2005 106.5144 120.2753 121.3681 118.3548 110.1119 110.2014 111.7344 109.0631 107.6982 107.946 112.329 110.3539 109.2774 108.5624 109.3659 106.7938 121.0234 119.1648 119.811 120.8483 119.972 119.1778 112.7945 110.8278 104.1106 110.1389 110.5702 108.1634 120.1149 119.8686 120.0164 120.2424 119.8221 119.9353 119.415 120.3188 120.2662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 5 5 5 4 4 4 8 8 8 5 5 5 40 40 40 1 1 1 8 8 8 19 19 19 1 1 1 7 7 7 19 19 19 1 1 1 2 2 2 20 20 20 5 5 11 11 21 21 5 5 5 10 10 10 21 21 21 4 4 4 22 22 22 23 23 23 7 7 7 26 26 26 27 27 27 6 6 14 14 6 6 13 13 9 9 9 31 31 31 32 32 32 10 10 33 33 10 10 34 34 13 13 37 37 14 14 38 1 1 1 1 1 1 2 2 2 2 2 2 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 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 5 5 5 5 5 5 8 8 8 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 7 8 19 2 6 20 1 6 20 4 24 25 12 35 36 9 22 23 9 22 23 9 22 23 2 24 25 2 24 25 2 24 25 10 11 21 10 11 21 10 11 21 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 12 26 27 12 26 27 12 26 27 15 31 32 15 31 32 15 31 32 16 33 16 33 17 34 17 34 3 35 36 3 35 36 3 35 36 18 37 18 37 18 38 18 38 17 39 17 39 16 39 16 -161.1177 -38.3112 78.333 34.3519 154.0348 -81.6938 -15.8695 -135.4564 102.1652 -7.9272 -128.8417 111.488 -60.6064 63.4112 179.485 -65.057 172.8972 56.8106 -179.1286 58.8256 -57.261 54.156 -67.8898 176.0235 28.0148 146.1159 -89.7437 145.7251 -96.1738 27.9666 -87.3607 30.7405 154.8808 62.3355 -172.2836 -55.3733 179.1656 -55.4535 61.4568 -61.0866 64.2943 -178.7954 -108.9382 70.5706 127.3909 -53.1004 6.8307 -173.6605 177.7598 57.4047 -62.6036 -58.1743 -178.5294 61.4622 62.5956 -57.7595 -177.7679 177.8547 -60.3308 55.4711 -60.7169 61.0977 176.8995 56.9497 178.7643 -65.4339 179.8111 58.5171 -58.6267 58.0148 -63.2792 179.5769 -58.7353 179.9707 62.8269 179.8644 0.1985 0.341 -179.3249 -179.5672 0.9384 -0.0493 -179.5437 -178.1579 57.4461 -62.0433 -55.8432 179.7608 60.2714 60.3305 -64.0655 176.4451 -0.3719 179.7282 179.2919 -0.6079 -0.2125 179.9515 179.2859 -0.5502 0.1039 -179.9772 -179.9964 -0.0775 0.1846 -179.7343 -179.9795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:11,18,16,17,9,12,13,14,7,15,8,6,10,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3/rA:40OOOCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s5;s4;s2s4;s7;s6;s6;s9;s10;s10;s3s12;s13;s14;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.282386 0.000000 6.433829 8.115285 0.000000 1.453129 2.385943 6.268759 0.000000 1.431473 1.443217 7.337727 2.358217 0.000000 2.493443 2.436254 6.891806 3.236956 1.547578 0.000000 2.445154 3.466664 4.973214 1.530121 3.277131 3.504239 0.000000 2.357340 1.449096 7.520527 1.544512 2.357280 3.243913 2.575113 0.000000 2.886830 4.614446 3.789333 2.520385 4.015037 4.170415 1.534330 3.915713 0.000000 2.828930 3.729202 5.744562 3.681998 2.561822 1.511587 3.520337 4.230296 3.632064 0.000000 3.759139 3.190346 8.175554 4.629655 2.508438 1.532431 5.025093 4.359377 5.676559 2.491297 0.000000 4.243584 5.776703 2.439538 3.880247 5.166423 4.917894 2.534244 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7.806762 7.553027 7.522266 3.452739 5.137733 8.764855 3.913521 2.176382 8.883887 3.436708 1.096185 2.179351 6.747408 4.769595 5.591446 8.785347 8.051299 8.221303 8.239591 7.528629 6.595353 5.231702 6.192405 4.674169 9.674059 8.957957 5.010078 2.492420 8.114698 8.960724 4.345612 0.000000 6.112462 7.648204 9.476959 7.494089 6.190507 5.478736 8.031924 8.366052 7.514170 3.948773 6.255558 8.423349 3.444214 3.444892 8.332295 2.182533 2.182667 1.095902 7.628215 6.115239 5.923185 9.112109 8.047173 9.235498 8.813023 7.760515 6.433185 6.134607 7.320542 6.204710 9.470801 8.407569 4.348385 4.342427 7.370761 8.620138 2.515193 2.513780 0.000000 6.778409 8.739499 0.990720 6.566030 8.234529 8.855249 5.192401 7.767447 4.134536 8.696437 10.374448 2.698823 8.078487 9.451465 2.021392 8.287751 9.628742 9.080256 6.904796 8.726063 8.501824 5.405235 5.114464 8.353616 7.600560 4.637005 4.352778 10.921553 10.622237 10.877457 3.008559 2.542275 7.662116 10.095350 2.421816 2.876746 8.057807 10.377064 9.457496 0.000000 0.4674847 0.2069808 0.1529237 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 58414 LenC2= 10155 LenP2D= 32140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.94D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -809.017682720854 -809.124124146455 -0.106441425601 -809.351384747212 -0.227260600757 -809.357020517058 -0.005635769846 -809.362027579103 -0.005007062045 -809.362255689256 -0.000228110152 -809.362291445266 -0.000035756010 -809.362294419236 -0.000002973969 -809.362623702826 -0.000329283591 -809.362624279103 -0.000000576277 -809.362624143851 0.000000135252 -809.362624356202 -0.000000212351 -809.362624359876 -0.000000003674 -809.362624360254 -0.000000000377 -809.362624360272 -0.000000000018 -809.362624360293 -0.000000000021 -809.362624360 16 8.061281994633e+02 -4.736679191413e+03 1.696609207187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.25168563e-01 -2.35774914e-01 -2.24227162e-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 8 8 8 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 1 1 1 -0.012153249 0.002355987 0.021185548 0.023911928 -0.015279732 0.008180920 -0.017619437 0.019937845 -0.011028256 -0.007940434 -0.003521543 -0.009691933 0.002846077 0.001589596 0.000489478 0.001889297 0.000993496 -0.002998020 -0.002974430 -0.000827470 -0.000512038 0.000290684 -0.011255404 -0.006030463 0.004617122 0.001572018 0.003888507 0.004625654 -0.005924099 -0.006626756 0.009650302 -0.000943145 -0.002007445 -0.003989942 -0.002811627 0.002798377 0.002210266 -0.000204806 -0.000727764 0.000854016 -0.003530758 0.006161836 -0.001882697 -0.002710485 -0.001508662 0.001176085 0.009336111 -0.005453279 -0.004229784 -0.000856811 0.009725650 -0.004447615 0.009070687 0.002268591 0.001414436 0.001503926 -0.008101826 0.004488276 0.005388996 0.001005523 -0.001175046 -0.000182374 0.008711140 -0.001367779 -0.001753245 -0.001711331 -0.000159326 -0.001916610 0.000922729 -0.004465018 -0.000008543 -0.005124319 -0.005954544 0.002080158 -0.006504804 -0.002304281 -0.001085599 -0.001316457 -0.001282224 -0.000432961 -0.006188523 0.002479035 0.004344596 -0.001469561 0.002353130 -0.004954751 -0.001461104 -0.002612367 -0.000062802 0.005966463 -0.002992751 0.000258623 0.000229530 0.000237201 0.000171016 0.002476575 0.003523548 -0.001265635 -0.005379105 -0.000624896 -0.002357717 0.002204461 0.001731843 -0.006816178 0.004075995 0.003597824 -0.005047352 0.002488100 0.000555304 0.004781788 -0.003163345 -0.002816951 0.000197804 0.003887710 -0.002836822 0.004835517 0.001393985 0.011377567 0.005331482 -0.001056125 0.023911928 0.005961502 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -809.379936034507 -809.380148173170 -0.000212138664 -809.380147890324 0.000000282846 -809.380149494285 -0.000001603961 -809.380084347332 0.000065146953 -809.380084826954 -0.000000479622 -809.380084764559 0.000000062395 -809.380084876877 -0.000000112317 -809.380084879821 -0.000000002945 -809.380084879910 -0.000000000088 -809.380084879944 -0.000000000034 -809.380084879940 0.000000000004 -809.380084880 12 8.052780860707e+02 -4.488073275207e+03 1.572924286926e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|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 1.13244 0.85925 0.94781 0.93687 1.09442 1.10634 1.19849 0.28221 0.36184 0.36198 1.13244 0.85929 0.94908 0.91587 1.14664 1.15351 1.09550 0.39592 0.35438 0.27466 1.13238 0.85948 0.94871 0.90538 1.12701 1.22298 1.08027 0.41136 0.42870 0.32187 1.17448 0.81399 0.74691 0.55333 0.87487 0.78565 0.87967 0.05877 0.03799 0.09612 1.17465 0.81388 0.76906 0.52403 0.83042 0.76399 0.86041 0.04360 0.09042 0.10165 1.17429 0.81397 0.72401 0.63099 0.85546 0.86870 0.91563 0.06157 0.07818 0.15036 1.17428 0.81416 0.72538 0.63569 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6863 -0.7006 -0.3840 1.0533 -133.0131 -103.1592 -101.4745 9.6711 -8.0136 0.1667 -20.4642 9.3897 11.0745 9.6711 -8.0136 0.1667 204.4313 11.8005 -54.6225 2.3352 -60.1902 37.2188 35.9262 -0.0605 -32.6049 -19.8625 -5314.0092 -2140.2531 -2691.4469 611.5215 -1891.6618 322.1534 -303.2671 -1324.1495 -361.3650 -1192.6021 -1440.6678 -755.1158 -32.6885 -420.0394 59.8565 0 -809.3800849 3.652E-9 2.862E-5 -15.2146355,6.9810437,8.2335918,7.1902602,-5.9579329,0.1239137 C01 [X(C15H22O3)] 0.2700111 -0.2756438 -0.1510949 @ -0.000065824 -0.000030541 -0.000013141 0.000025681 0.000023236 -0.000044073 0.000026790 -0.000009883 0.000019705 0.000062311 0.000071770 -0.000030052 0.000058635 0.000029081 0.000127154 -0.000022994 0.000028123 -0.000076344 0.000017469 0.000001341 -0.000027472 -0.000083612 -0.000070542 -0.000009013 0.000001460 0.000010419 0.000020207 -0.000009190 -0.000065360 0.000084671 0.000006724 -0.000012132 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-0.000007674 -0.000003912 -0.000001922 -0.000003681 -0.000006366 -0.000017840 -0.000002121 0.000004628 228.1586999999999 AuxInfo=1/0/N:11,18,16,17,9,12,13,14,7,15,8,6,10,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3/rA:40OOOCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s5;s4;s2s4;s7;s6;s6;s9;s10;s10;s3s12;s13;s14;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000244502 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C15H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:11,18,16,17,9,12,13,14,7,15,8,6,10,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3/rA:40OOOCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s5;s4;s2s4;s7;s6;s6;s9;s10;s10;s3s12;s13;s14;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7248.inp" -scrdir="/scratch/" chk=000244502-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 000244502 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 16 16 16 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 1 1 1 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 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 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 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 (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| 0.000340 0.000081 0.132401 0.027430 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.337531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1300.4907985059 224 520 224 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 40 40 40 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 0 228.1586999999999 AuxInfo=1/0/N:11,18,16,17,9,12,13,14,7,15,8,6,10,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3/rA:40OOOCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s5;s4;s2s4;s7;s6;s6;s9;s10;s10;s3s12;s13;s14;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353479 0.000000 6.715964 8.690341 0.000000 1.488872 2.407635 6.403616 0.000000 1.457592 1.491312 8.167553 2.338956 0.000000 2.461363 2.490967 8.917691 3.680994 1.539326 0.000000 2.449844 3.737630 5.081592 1.528865 3.672187 4.777034 0.000000 2.362384 1.483747 7.687609 1.548489 2.395186 3.620017 2.607290 0.000000 3.014509 4.891368 3.878386 2.559806 4.413386 5.422247 1.544851 3.973697 0.000000 2.964926 3.843046 8.747457 4.409860 2.523994 1.530027 5.338122 4.793472 5.567730 0.000000 3.816217 2.911283 10.425101 4.793506 2.528750 1.549251 6.043569 4.339005 6.828662 2.566548 0.000000 4.400873 6.219668 2.509397 3.937864 5.832249 6.711804 2.572752 5.179171 1.545098 6.808802 8.159740 0.000000 3.473701 4.792212 8.248813 4.953455 3.533397 2.556505 5.520936 5.503412 5.555237 1.417178 3.710123 6.556343 0.000000 3.781317 4.575904 9.387637 5.111552 3.207489 2.572630 6.166303 5.588901 6.225785 1.419815 3.111104 7.552150 2.436291 0.000000 5.381962 7.423584 1.473153 5.121676 6.818182 7.623230 3.943624 6.504393 2.562098 7.440362 9.118025 1.539387 7.063663 8.015167 0.000000 4.558863 6.091542 8.443437 6.014572 4.734237 3.862802 6.470234 6.753363 6.202505 2.463709 4.888139 7.090757 1.413187 2.820103 7.309306 0.000000 4.793540 5.919784 9.556053 6.141112 4.492366 3.871953 7.025377 6.819818 6.805402 2.463239 4.449657 8.017122 2.817349 1.412458 8.228775 2.441896 0.000000 5.128020 6.574834 9.108402 6.544606 5.130649 4.382838 7.167383 7.335281 6.800595 2.852873 5.194088 7.808648 2.449510 2.451118 7.897295 1.413628 1.414402 0.000000 2.124582 2.897828 6.586436 1.112573 2.727201 4.211218 2.186944 2.199161 2.781197 4.797299 5.205308 4.242582 5.485860 5.208420 5.238741 6.418244 6.177099 6.729488 0.000000 2.120948 2.112331 8.546211 2.777089 1.113830 2.211114 4.217757 2.983863 4.768629 2.811959 2.836671 6.278997 4.013191 2.970809 7.129820 5.016271 4.223046 5.106953 2.708905 0.000000 2.618657 2.691742 8.676131 3.762835 2.125470 1.106640 4.599808 3.589767 5.357104 2.158836 2.170869 6.480583 2.611799 3.462717 7.486307 4.022511 4.620631 4.849083 4.535116 3.080190 0.000000 3.406248 4.214985 5.229317 2.158100 4.451924 5.661392 1.109432 2.842942 2.186226 6.350303 6.803433 2.829552 6.603855 7.142147 4.254430 7.575755 8.045526 8.248108 2.561506 4.924861 5.480126 0.000000 2.644303 3.841727 5.216501 2.150742 3.834922 4.651722 1.107919 2.822761 2.186706 5.265608 5.943994 2.801204 5.262117 6.297635 4.238395 6.278880 7.166711 7.164954 3.086838 4.612884 4.224105 1.784230 0.000000 3.294241 2.112821 8.187404 2.222918 3.190654 4.502970 3.195691 1.104214 4.533184 5.692996 5.003710 5.707008 6.512159 6.335139 7.027124 7.735519 7.583098 8.214589 2.426192 3.493634 4.586480 3.084333 3.603881 0.000000 2.879661 2.119014 7.644486 2.207096 3.071665 3.976544 2.702346 1.106800 4.203245 5.205144 4.713214 5.163199 5.714055 6.198715 6.597991 7.016823 7.414587 7.777919 3.093362 3.878663 3.628451 2.858556 2.511169 1.810369 0.000000 3.434511 5.176111 4.153432 2.809087 4.687799 5.861640 2.180057 4.268069 1.110085 5.967406 7.184328 2.180692 6.124763 6.403616 2.789661 6.695637 6.946223 7.088343 2.572194 4.794319 5.980777 2.522841 3.099496 4.618583 4.715726 0.000000 2.622290 4.829735 4.189355 2.757986 4.047617 4.841485 2.168131 4.218850 1.107149 4.741917 6.323526 2.189637 4.605555 5.382610 2.807658 5.144772 5.846590 5.744169 3.040612 4.405817 4.816809 3.089760 2.540323 4.945317 4.492833 1.776736 0.000000 4.633772 3.914352 11.043771 5.727643 3.490828 2.189771 6.871006 5.296936 7.604599 2.809559 1.103957 8.861899 3.699507 3.368763 9.777912 4.775185 4.524691 5.124631 6.210902 3.850511 2.524413 7.681244 6.651119 6.017508 5.536908 8.039478 7.012913 0.000000 4.063054 2.524019 10.681823 4.754526 2.752535 2.190084 6.011383 3.956098 7.009149 3.514751 1.102845 8.313102 4.579946 4.147346 9.409789 5.849367 5.516340 6.246952 5.218872 3.167573 2.493481 6.632894 5.880666 4.503317 4.234557 7.377336 6.660434 1.797297 0.000000 4.197524 3.307899 10.839413 5.112897 2.819090 2.211653 6.486500 4.753471 7.172345 2.860641 1.105696 8.594138 4.188375 2.875071 9.468638 5.184911 4.193545 5.192735 5.296496 2.675510 3.105733 7.219553 6.557596 5.265862 5.327657 7.370495 6.663492 1.784220 1.786136 0.000000 5.023637 6.553616 2.722410 4.255515 6.385634 7.394346 2.819923 5.336203 2.192257 7.651190 8.769278 1.108028 7.503011 8.396235 2.164117 8.120405 8.948673 8.825767 4.488824 6.813669 7.152382 2.623910 3.133498 5.685583 5.272097 2.545352 3.109127 9.531943 8.806216 9.196773 0.000000 4.500236 6.279671 2.770871 4.216954 5.925548 6.608240 2.805317 5.294048 2.180869 6.730922 8.073398 1.111338 6.314863 7.637754 2.177009 6.887764 8.115602 7.777660 4.767994 6.540050 6.205557 3.170893 2.576054 5.952472 5.071663 3.097027 2.539360 8.677635 8.210330 8.634650 1.781675 0.000000 3.474041 4.748139 7.943772 4.861916 3.710117 2.747143 5.228907 5.312857 5.388106 2.173846 3.968300 6.234021 1.096602 3.430189 6.863102 2.177264 3.913911 3.441458 5.583521 4.438983 2.338962 6.291707 4.764005 6.385881 5.312041 6.124280 4.512309 3.923695 4.650856 4.675032 7.154611 5.825731 0.000000 4.026847 4.371233 9.961394 5.167999 3.160222 2.787170 6.407299 5.490995 6.586111 2.185263 2.917089 8.012616 3.435533 1.096964 8.542199 3.916947 2.170050 3.438668 5.112345 2.620284 3.842369 7.286286 6.654413 6.082374 6.224809 6.634612 5.866138 3.350893 3.869658 2.315428 8.766229 8.192424 4.343384 0.000000 5.186496 7.400953 2.138194 5.237826 6.602134 7.237522 4.241476 6.674971 2.797042 6.855945 8.762774 2.187516 6.354935 7.386912 1.112070 6.441921 7.458450 7.010184 5.390942 6.904036 7.128062 4.795994 4.449685 7.316724 6.806711 3.114495 2.584667 9.342165 9.171630 9.103708 3.092309 2.545504 6.213407 8.008077 0.000000 5.684161 7.664235 2.044601 5.298229 7.057079 8.000473 4.267645 6.729891 2.836610 7.807509 9.446543 2.186543 7.579340 8.222704 1.103454 7.793039 8.415414 8.212463 5.182599 7.209644 7.997285 4.458608 4.802212 7.120842 6.969767 2.611421 3.189161 10.178801 9.742223 9.682439 2.508372 3.098151 7.507971 8.649068 1.794259 0.000000 5.250018 6.901383 8.307907 6.658126 5.602008 4.733302 6.899452 7.444908 6.528618 3.452596 5.802550 7.205016 2.177495 3.916217 7.314339 1.096132 3.437329 2.179483 7.136000 5.981787 4.696046 8.006888 6.600629 8.469152 7.593245 7.112835 5.456000 5.612807 6.713043 6.195281 8.271724 6.888880 2.504261 5.013070 6.380091 7.895834 0.000000 5.610459 6.631263 10.230280 6.861436 5.236604 4.747669 7.806762 7.553026 7.522266 3.452739 5.137733 8.764855 3.913522 2.176382 8.883887 3.436708 1.096185 2.179351 6.747407 4.769595 5.591446 8.785347 8.051298 8.221303 8.239591 7.528630 6.595353 5.231703 6.192405 4.674169 9.674059 8.957957 5.010079 2.492420 8.114698 8.960723 4.345613 0.000000 6.112462 7.648204 9.476959 7.494089 6.190507 5.478736 8.031924 8.366052 7.514171 3.948773 6.255558 8.423350 3.444215 3.444893 8.332295 2.182534 2.182667 1.095902 7.628215 6.115239 5.923185 9.112110 8.047172 9.235498 8.813023 7.760516 6.433185 6.134607 7.320542 6.204710 9.470801 8.407569 4.348385 4.342427 7.370762 8.620137 2.515194 2.513780 0.000000 6.778409 8.739500 0.990719 6.566029 8.234530 8.855249 5.192401 7.767448 4.134536 8.696437 10.374448 2.698823 8.078487 9.451466 2.021392 8.287751 9.628742 9.080256 6.904796 8.726063 8.501824 5.405236 5.114465 8.353617 7.600560 4.637005 4.352778 10.921553 10.622237 10.877457 3.008560 2.542275 7.662116 10.095350 2.421816 2.876746 8.057806 10.377064 9.457496 0.000000 C15H22O3 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 0 228.1586999999999 AuxInfo=1/0/N:11,18,16,17,9,12,13,14,7,15,8,6,10,4,5,3,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,7.3,8.3,13.3/rA:40OOOCCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s1s2;s5;s4;s2s4;s7;s6;s6;s9;s10;s10;s3s12;s13;s14;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s13;s14;s15;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4674847 0.2069808 0.1529236 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= 58414 LenC2= 10155 LenP2D= 32140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.94D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 215 215 215 215 215 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -809.052509580415 -809.150239754655 -0.097730174240 -809.364573749428 -0.214333994773 -809.374656749261 -0.010082999833 -809.379901082471 -0.005244333211 -809.380048421182 -0.000147338711 -809.380058850803 -0.000010429620 -809.380062799249 -0.000003948446 -809.380000673991 0.000062125258 -809.380000908618 -0.000000234627 -809.380000908637 -0.000000000019 -809.380001007603 -0.000000098966 -809.380001010683 -0.000000003080 -809.380001010825 -0.000000000142 -809.380001010884 -0.000000000058 -809.380001011 15 8.052785241488e+02 -4.488074066355e+03 1.572924742690e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239484. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 2.56D+02 7.12D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 5.52D+01 1.46D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 2.70D-01 6.81D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.71D-05 6.02D-04. 61 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 8.71D-09 9.95D-06. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 9.46D-13 1.04D-07. 1 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 4.86D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 545 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.854 3.379 190.537 16.152 1.578 141.796 233.385 4.674 318.308 44.653 -1.141 272.647 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2876.700S 2018-01-24T11:48:27.000+01:00 -18.77397 -18.76640 -18.75344 -9.99336 -9.96149 -9.95031 -9.93889 -9.91088 -9.91044 -9.90687 -9.90294 -9.90241 -9.90184 -9.90074 -9.89949 -9.89799 -9.89661 -9.88148 -0.98473 -0.91853 -0.89593 -0.77667 -0.74574 -0.72355 -0.69442 -0.66979 -0.65703 -0.63948 -0.59100 -0.58224 -0.55185 -0.54045 -0.53818 -0.52768 -0.50728 -0.46578 -0.45357 -0.44665 -0.44264 -0.42504 -0.41558 -0.40460 -0.39719 -0.39303 -0.38031 -0.37714 -0.37133 -0.36540 -0.36188 -0.34975 -0.34248 -0.33589 -0.32338 -0.31967 -0.31317 -0.30800 -0.30045 -0.29755 -0.29235 -0.28839 -0.28411 -0.27447 -0.26434 -0.22614 -0.22172 -0.21704 -0.21262 -0.20486 -0.03459 -0.03249 0.03943 0.04318 0.05836 0.07626 0.08586 0.09498 0.09805 0.10142 0.10591 0.10986 0.11168 0.12174 0.13158 0.13323 0.13635 0.13953 0.14115 0.14346 0.15137 0.15788 0.16278 0.16736 0.17046 0.17496 0.18211 0.18785 0.19032 0.19827 0.20520 0.20802 0.21501 0.21777 0.22236 0.23031 0.23380 0.23661 0.24249 0.25423 0.26233 0.27293 0.27647 0.28085 0.28815 0.29367 0.29696 0.30741 0.31739 0.32292 0.32825 0.32970 0.33465 0.33984 0.34472 0.34992 0.35926 0.36169 0.37333 0.37571 0.38800 0.40368 0.40667 0.41230 0.41450 0.41836 0.42730 0.43039 0.44110 0.45128 0.45685 0.46182 0.48108 0.48235 0.49033 0.49149 0.50063 0.51309 0.51553 0.55521 0.57026 0.59185 0.61520 0.61986 0.62870 0.63832 0.65843 0.68096 0.68418 0.73364 0.76017 0.78023 0.80661 0.82313 0.83625 0.84296 0.86001 0.87562 0.90016 0.90653 0.91892 0.93325 0.94161 0.94715 0.96324 0.97163 0.97662 0.98567 0.99735 1.02137 1.02378 1.03527 1.04381 1.06222 1.07530 1.08837 1.11502 1.12396 1.12804 1.14033 1.14297 1.15619 1.17136 1.18611 1.19761 1.22840 1.23247 1.24563 1.26467 1.29693 1.33411 1.36189 1.40564 1.48518 1.51296 1.64542 1.76618 1.82669 22.32026 22.45052 22.49603 22.52998 22.55978 22.56179 22.57608 22.60509 22.61596 22.64925 22.65500 22.67392 22.68732 22.70354 22.78379 41.48823 41.54638 41.56560 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 O O O 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 H H H -0.281673 -0.277379 -0.438130 -0.021812 0.028112 -0.273422 -0.439167 -0.325207 -0.354319 0.547959 -0.722209 -0.395961 -0.435614 -0.403493 -0.332455 -0.225724 -0.241853 -0.245799 0.212362 0.201510 0.226404 0.200806 0.211060 0.213814 0.207472 0.187088 0.232730 0.226958 0.251642 0.203588 0.212553 0.188730 0.231719 0.224919 0.188263 0.215645 0.222814 0.221926 0.226686 0.329457 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 O O O C C C C C C C C C C C C C C C -0.281673 -0.277379 -0.108673 0.190550 0.229622 -0.047018 -0.027301 0.096079 0.065498 0.547959 -0.040021 0.005322 -0.203895 -0.178574 0.071454 -0.002910 -0.019927 -0.019113 0.00000 1.29021722e-01 -3.66613835e-01 -1.43760326e-01 1.65853698e+02 3.37885057e+00 1.90536889e+02 1.61516194e+01 1.57777172e+00 1.41795645e+02 -12.7949 -9.6940 -2.3624 -0.0009 -0.0007 -0.0001 12.3713 17.2978 27.5690 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7514 17.2427 27.4150 41.7675 58.2001 72.1056 81.9063 94.4537 130.7608 136.4440 177.0030 204.6255 205.3107 221.6394 247.3323 286.5819 292.9326 318.5716 365.8701 403.5140 416.5896 437.1815 468.0289 486.1146 536.5494 585.7917 616.9124 629.6239 680.3561 702.5213 736.2029 765.1397 774.9494 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