Gaussian 09 GINC-KIMIK2068 CBGUSER 000055310 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 404.97648299999986 0 1 AuxInfo=1/0/N:24,23,22,21,20,19,9,8,7,14,15,18,12,13,17,10,11,16,6,5,4,3,2,1/E:(10,11)(13,14)(16,17)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s19;s6;s7s19s21;s8s20;s9s21s23;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9132.inp" -scrdir="/scratch/" chk=000055310.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000055310 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 15 19 19 19 20 20 21 21 21 22 23 23 24 4 10 11 16 5 12 13 17 6 14 15 18 19 20 21 22 31 23 32 24 33 34 35 36 37 38 39 20 22 25 23 26 22 24 27 28 24 29 30 1.6127 1.6171 1.6171 1.5007 1.6125 1.6171 1.6172 1.5007 1.6142 1.617 1.617 1.5008 1.4253 1.4257 1.4254 1.4256 0.9714 1.4257 0.9725 1.4254 0.9724 0.9809 0.981 0.9809 0.9809 0.9809 0.981 1.5411 1.5402 1.0974 1.5354 1.0783 1.5358 1.5357 1.0968 1.0814 1.5349 1.0803 1.0963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 10 10 11 5 5 5 12 12 13 6 6 6 14 14 15 1 2 3 22 23 24 1 1 2 2 3 3 4 4 4 20 20 22 5 5 5 19 19 23 6 6 6 22 22 24 7 7 7 19 19 21 8 8 8 20 20 24 9 9 9 21 21 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 11 16 11 16 16 12 13 17 13 17 17 14 15 18 15 18 18 19 20 21 31 32 33 34 35 36 37 38 39 20 22 25 22 25 25 19 23 26 23 26 26 22 24 27 24 27 27 19 21 28 21 28 28 20 24 29 24 29 29 21 23 30 23 30 30 103.8653 102.495 115.2143 103.2918 115.3093 114.9833 103.8634 102.4817 115.2218 103.2917 115.3167 114.9811 103.8341 102.5894 115.1534 103.2978 115.318 114.9779 118.079 118.0622 118.1678 108.7282 107.6755 107.626 118.9278 118.9303 118.9259 118.9283 118.9275 118.9274 109.8604 108.7275 108.4512 113.2054 108.4994 107.9796 109.8461 108.3788 103.1361 112.7966 112.0501 110.1397 109.9812 109.8849 107.4717 111.117 110.3443 107.9517 109.8696 108.3332 102.4837 112.8969 109.7566 112.9639 109.8888 109.9513 101.4297 111.1199 114.1722 109.8504 110.2892 109.249 106.2879 113.0117 108.7508 109.0216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 16 4 11 16 4 10 16 12 13 17 5 13 17 5 12 17 14 15 18 6 15 18 6 14 18 1 1 1 2 2 2 3 3 3 31 31 31 32 32 32 33 33 33 4 4 4 22 22 22 25 25 25 4 4 4 20 20 20 25 25 25 5 5 5 19 19 19 26 26 26 6 6 6 24 24 24 27 27 27 6 6 6 22 22 22 27 27 27 8 8 8 20 20 20 29 29 29 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 19 19 19 34 34 34 35 35 35 20 20 20 36 36 36 37 37 37 21 21 21 38 38 38 39 39 39 20 22 25 19 23 26 22 24 27 19 21 28 20 24 29 21 23 30 5 23 26 5 23 26 5 23 26 7 21 28 7 21 28 7 21 28 8 24 29 8 24 29 8 24 29 7 19 28 7 19 28 7 19 28 9 23 30 9 23 30 9 23 30 9 21 30 9 21 30 9 21 30 -67.0839 -174.3767 59.9963 176.1093 -77.1947 49.0884 -173.7296 78.5387 -47.9521 172.9118 65.6241 -59.9947 176.2743 -77.0448 49.2402 -173.5773 78.6972 -47.8015 -67.018 -174.3385 60.0089 175.9041 -77.3061 48.9802 -173.7264 78.5433 -47.9596 -55.6098 -179.9999 62.8251 -176.3599 59.9993 -56.7509 -57.3782 179.9949 62.7718 -51.8203 71.9301 -168.4445 -175.0585 -52.4451 63.7831 -177.5262 57.6848 -59.8116 166.9901 -71.992 52.9814 -71.2557 49.7622 174.7355 48.585 169.6029 -65.4238 -166.2304 72.7257 -54.2665 71.3825 -49.6615 -176.6536 -48.755 -169.799 63.2088 -167.9906 70.0894 -54.8265 70.1596 -51.7604 -176.6763 -55.8474 -177.7674 57.3167 167.7046 -70.3824 54.8913 -70.3983 51.5147 176.7884 49.3102 171.2232 -63.5031 -55.3948 67.213 -171.5802 -177.348 -54.7401 66.4667 61.5283 -175.8638 -54.657 56.1963 -66.9895 171.9572 178.08 54.8942 -66.1592 -54.6087 -177.7945 61.1522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 86451 LenC2= 14639 LenP2D= 43930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.45D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 84 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00154 0.00289 0.00380 0.00431 0.00491 0.00632 0.00743 0.00785 0.00938 0.01088 0.01198 0.01560 0.02063 0.02362 0.02610 0.02872 0.03210 0.04069 0.04477 0.04566 0.04877 0.05023 0.05195 0.05264 0.05720 0.06110 0.06311 0.06618 0.07199 0.07387 0.07604 0.07675 0.08085 0.08901 0.09288 0.10139 0.11093 0.11478 0.12055 0.12582 0.12598 0.13379 0.13581 0.14189 0.14477 0.15082 0.15331 0.15557 0.16129 0.16319 0.16591 0.16842 0.17111 0.17254 0.17358 0.17945 0.18142 0.18751 0.19295 0.20363 0.20948 0.21746 0.22232 0.23022 0.24937 0.25965 0.27690 0.28201 0.28901 0.29389 0.29902 0.32093 0.33971 0.34048 0.34211 0.34475 0.35890 0.35968 0.36216 0.37234 0.38584 0.40111 0.41880 0.42037 0.42197 0.43721 0.44229 0.45473 0.46504 0.47140 0.47639 0.48315 0.48684 0.50742 0.51078 0.51196 0.51230 0.51585 0.51651 0.52574 0.52950 0.53329 0.53825 0.55789 0.66882 0.69267 0.75904 0.76486 1.02707 1.62863 RFO step: Lambda=-3.93835571D-07. 1 2 3 0.00130797 0.00000135 0.00000000 0.00000091 0.00000024 0.00000024 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 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 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 3.22023 3.23375 3.22424 3.01178 3.31757 3.21913 3.21756 2.99239 3.29421 3.22020 3.21090 2.98636 2.84097 2.82678 2.83471 2.77238 1.88522 2.77777 1.89569 2.74798 1.87796 1.87587 1.86898 1.87169 1.92275 1.87541 1.90256 2.94129 2.91761 2.09006 2.92899 2.09242 2.93771 2.91947 2.08401 2.08247 2.92868 2.08215 2.08510 1.94665 1.60758 2.03526 1.71565 1.99080 2.11544 1.67841 1.80589 2.03684 1.76963 2.05408 2.06013 1.83176 1.74508 1.99757 1.69729 1.99863 2.14447 2.09493 2.01089 2.15984 1.92123 1.85837 1.87929 2.02530 2.05702 1.99476 2.08601 1.98232 2.09992 1.94236 1.86064 1.90049 1.98041 1.88838 1.88975 1.81645 1.87582 1.93899 2.04412 1.93087 1.85747 1.92966 1.83057 1.91200 1.93531 1.92319 1.93124 1.89960 1.91774 1.85900 1.95469 1.91859 1.91175 1.91750 1.93186 1.83830 1.97784 1.87911 1.91327 1.96927 1.93646 1.83032 1.93229 1.87364 1.91773 -1.79260 2.74916 0.53695 1.77913 -2.83559 -0.57215 2.87601 0.91912 -1.25837 2.63545 0.83241 -1.46123 2.49483 -1.95374 0.32102 -1.34132 -3.07375 0.93845 -1.94627 2.58553 0.25954 -1.60710 0.18027 2.47093 -1.21730 -3.07864 1.01484 -1.35349 2.76180 0.72659 -1.73004 2.37385 0.34834 -1.08009 3.11601 1.04269 -0.59210 1.55410 -2.65985 -1.37996 0.81742 2.88398 1.42385 -0.75600 -2.82560 2.78600 -1.42999 0.70210 -1.39865 0.66854 2.80063 0.69871 2.76590 -1.38519 -2.83023 1.32910 -0.80034 1.30871 -0.81515 -2.94459 -0.78787 -2.91173 1.24202 -2.77964 1.33256 -0.78637 1.46856 -0.70242 -2.82135 -0.70109 -2.87207 1.29218 -3.11118 -0.99776 1.13558 -1.08840 1.02502 -3.12482 1.05584 -3.11393 -0.98058 -1.14915 1.03297 3.12620 3.05072 -1.05033 1.04289 0.91115 3.09328 -1.09668 0.91681 -1.28376 2.93280 3.07998 0.87941 -1.18721 -1.10357 2.97904 0.91242 0.00006 -0.00007 -0.00011 0.00001 0.00005 0.00003 0.00017 0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00011 0.00006 -0.00003 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00004 -0.00001 0.00002 0.00000 0.00001 0.00004 0.00000 0.00000 0.00004 0.00000 0.00000 0.00013 0.00001 -0.00006 -0.00007 -0.00006 0.00008 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00009 0.00003 0.00001 0.00002 0.00006 -0.00004 -0.00003 0.00005 -0.00004 -0.00002 0.00001 0.00000 0.00004 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00005 0.00001 0.00003 -0.00002 0.00001 0.00005 0.00000 -0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00004 0.00000 0.00001 0.00002 0.00005 -0.00008 0.00001 0.00001 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 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-0.00013 0.00004 0.00000 0.00005 -0.00009 0.00003 -0.00001 0.00001 -0.00068 -0.00068 -0.00093 -0.00090 -0.00082 -0.00076 -0.00002 -0.00061 -0.00015 -0.00069 -0.00046 -0.00072 -0.00525 -0.00529 -0.00526 0.00072 0.00058 0.00079 0.00011 0.00000 0.00011 -0.00002 -0.00021 -0.00009 -0.00073 -0.00051 -0.00073 0.00010 0.00010 0.00012 0.00066 0.00067 0.00070 0.00134 0.00126 0.00124 -0.00021 -0.00013 -0.00020 -0.00013 -0.00017 -0.00004 0.00038 0.00030 0.00031 0.00013 0.00002 0.00005 0.00017 0.00005 0.00008 0.00003 -0.00009 -0.00006 0.00010 0.00017 0.00008 0.00009 0.00015 0.00006 0.00020 0.00027 0.00018 -0.00014 -0.00023 -0.00012 -0.00017 -0.00025 -0.00014 -0.00016 -0.00024 -0.00013 -0.00037 -0.00036 -0.00027 -0.00023 -0.00022 -0.00012 -0.00031 -0.00030 -0.00021 0.00010 0.00019 0.00021 -0.00008 0.00001 0.00003 0.00008 0.00017 0.00019 0.00022 0.00015 0.00014 0.00028 0.00022 0.00021 0.00007 0.00001 0.00000 0.00001 -0.00053 0.00006 0.00003 0.00020 0.00006 0.00034 0.00008 -0.00005 0.00001 -0.00006 0.00011 -0.00021 0.00007 -0.00004 0.00011 0.00001 -0.00014 -0.00001 -0.00010 -0.00005 -0.00006 -0.00003 0.00002 0.00000 0.00000 0.00016 -0.00004 0.00011 0.00000 0.00005 0.00000 -0.00013 0.00013 0.00001 0.00001 0.00000 0.00002 0.00000 0.00102 -0.00015 -0.00060 -0.00057 -0.00038 0.00086 0.00005 0.00006 0.00000 -0.00005 0.00013 -0.00016 -0.00093 0.00018 0.00039 0.00036 0.00048 -0.00061 0.00015 0.00001 0.00023 -0.00014 0.00022 0.00001 0.00057 -0.00006 -0.00002 -0.00058 0.00023 -0.00021 0.00004 0.00002 0.00006 -0.00002 -0.00002 -0.00007 0.00010 -0.00016 0.00003 -0.00004 0.00003 0.00003 0.00033 -0.00010 -0.00017 0.00004 0.00001 -0.00012 -0.00003 -0.00025 -0.00005 0.00020 -0.00006 0.00018 0.00012 0.00023 0.00005 -0.00022 -0.00014 -0.00001 -0.00009 0.00017 -0.00008 0.00005 0.00003 -0.00009 -0.00118 -0.00061 -0.00129 -0.00026 -0.00047 -0.00002 -0.00081 -0.00176 -0.00129 0.00009 0.00012 0.00029 -0.00216 -0.00210 -0.00226 0.00025 0.00020 0.00018 -0.00049 -0.00072 -0.00033 -0.00348 -0.00337 -0.00360 -0.00142 -0.00058 -0.00116 -0.00014 -0.00015 -0.00011 0.00074 0.00081 0.00085 0.00215 0.00199 0.00227 -0.00016 -0.00009 -0.00004 -0.00041 -0.00045 -0.00032 -0.00036 -0.00049 -0.00042 0.00038 0.00023 0.00027 0.00042 0.00027 0.00031 0.00030 0.00016 0.00019 0.00014 0.00035 0.00002 0.00009 0.00030 -0.00003 0.00018 0.00038 0.00006 -0.00045 -0.00068 -0.00042 -0.00045 -0.00067 -0.00041 -0.00048 -0.00071 -0.00045 -0.00056 -0.00064 -0.00045 -0.00046 -0.00054 -0.00035 -0.00057 -0.00065 -0.00046 0.00026 0.00045 0.00038 -0.00009 0.00010 0.00003 -0.00006 0.00014 0.00007 0.00035 0.00030 0.00029 0.00051 0.00047 0.00046 0.00017 0.00012 0.00012 3.22024 3.23322 3.22430 3.01181 3.31777 3.21919 3.21790 2.99247 3.29415 3.22021 3.21085 2.98647 2.84075 2.82685 2.83467 2.77249 1.88523 2.77763 1.89568 2.74788 1.87791 1.87581 1.86895 1.87171 1.92275 1.87541 1.90272 2.94125 2.91772 2.09006 2.92904 2.09242 2.93758 2.91960 2.08402 2.08248 2.92868 2.08217 2.08509 1.94767 1.60743 2.03466 1.71507 1.99042 2.11630 1.67847 1.80595 2.03684 1.76958 2.05421 2.05997 1.83083 1.74526 1.99795 1.69765 1.99911 2.14386 2.09508 2.01090 2.16007 1.92109 1.85858 1.87930 2.02587 2.05696 1.99474 2.08543 1.98256 2.09971 1.94240 1.86066 1.90054 1.98039 1.88835 1.88968 1.81655 1.87566 1.93902 2.04409 1.93090 1.85750 1.92999 1.83046 1.91183 1.93535 1.92320 1.93113 1.89957 1.91750 1.85894 1.95488 1.91853 1.91192 1.91761 1.93208 1.83835 1.97762 1.87896 1.91326 1.96919 1.93663 1.83024 1.93234 1.87367 1.91764 -1.79378 2.74855 0.53566 1.77887 -2.83606 -0.57217 2.87520 0.91736 -1.25966 2.63555 0.83253 -1.46094 2.49267 -1.95584 0.31876 -1.34107 -3.07356 0.93863 -1.94676 2.58482 0.25921 -1.61059 0.17690 2.46734 -1.21872 -3.07922 1.01369 -1.35363 2.76165 0.72648 -1.72930 2.37466 0.34919 -1.07794 3.11800 1.04496 -0.59226 1.55401 -2.65989 -1.38037 0.81698 2.88366 1.42349 -0.75649 -2.82601 2.78638 -1.42976 0.70237 -1.39823 0.66881 2.80094 0.69901 2.76606 -1.38500 -2.83009 1.32944 -0.80032 1.30880 -0.81486 -2.94462 -0.78770 -2.91135 1.24208 -2.78009 1.33189 -0.78678 1.46812 -0.70309 -2.82176 -0.70157 -2.87278 1.29174 -3.11173 -0.99840 1.13513 -1.08886 1.02448 -3.12518 1.05527 -3.11458 -0.98105 -1.14889 1.03343 3.12659 3.05063 -1.05023 1.04293 0.91109 3.09341 -1.09661 0.91716 -1.28346 2.93310 3.08049 0.87987 -1.18675 -1.10340 2.97916 0.91254 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000030 0.006340 0.001308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.245656e-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 1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 15 19 19 19 20 20 21 21 21 22 23 23 24 4 10 11 16 5 12 13 17 6 14 15 18 19 20 21 22 31 23 32 24 33 34 35 36 37 38 39 20 22 25 23 26 22 24 27 28 24 29 30 1.7041 1.7112 1.7062 1.5938 1.7556 1.7035 1.7027 1.5835 1.7432 1.7041 1.6991 1.5803 1.5034 1.4959 1.5001 1.4671 0.9976 1.4699 1.0032 1.4542 0.9938 0.9927 0.989 0.9905 1.0175 0.9924 1.0068 1.5565 1.5439 1.106 1.55 1.1073 1.5546 1.5449 1.1028 1.102 1.5498 1.1018 1.1034 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 10 10 11 5 5 5 12 12 13 6 6 6 14 14 15 1 2 3 22 23 24 1 1 2 2 3 3 4 4 4 20 20 22 5 5 5 19 19 23 6 6 6 22 22 24 7 7 7 19 19 21 8 8 8 20 20 24 9 9 9 21 21 23 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 10 11 16 11 16 16 12 13 17 13 17 17 14 15 18 15 18 18 19 20 21 31 32 33 34 35 36 37 38 39 20 22 25 22 25 25 19 23 26 23 26 26 22 24 27 24 27 27 19 21 28 21 28 28 20 24 29 24 29 29 21 23 30 23 30 30 111.5349 92.1078 116.6117 98.2992 114.0644 121.2056 96.1661 103.47 116.7023 101.3921 117.6901 118.037 104.9519 99.9857 114.4521 97.2478 114.5133 122.8692 120.0308 115.2158 123.7496 110.0784 106.4767 107.6753 116.0411 117.8583 114.2916 119.5193 113.5787 120.3165 111.2891 106.6068 108.8898 113.4691 108.1961 108.2749 104.0746 107.4765 111.0957 117.1197 110.631 106.4251 110.5614 104.8837 109.5496 110.8849 110.1908 110.6521 108.8393 109.8787 106.5128 111.9952 109.927 109.535 109.8644 110.6873 105.327 113.322 107.665 109.6224 112.8309 110.9512 104.8698 110.7121 107.3517 109.878 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 16 4 11 16 4 10 16 12 13 17 5 13 17 5 12 17 14 15 18 6 15 18 6 14 18 1 1 1 2 2 2 3 3 3 31 31 31 32 32 32 33 33 33 4 4 4 22 22 22 25 25 25 4 4 4 20 20 20 25 25 25 5 5 5 19 19 19 26 26 26 6 6 6 24 24 24 27 27 27 6 6 6 22 22 22 27 27 27 8 8 8 20 20 20 29 29 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 19 19 19 34 34 34 35 35 35 20 20 20 36 36 36 37 37 37 21 21 21 38 38 38 39 39 39 20 22 25 19 23 26 22 24 27 19 21 28 20 24 29 21 23 30 5 23 26 5 23 26 5 23 26 7 21 28 7 21 28 7 21 28 8 24 29 8 24 29 8 24 29 7 19 28 7 19 28 7 19 28 9 23 30 9 23 30 9 23 30 9 21 30 9 21 30 9 21 -102.7082 157.5154 30.7648 101.9364 -162.4672 -32.7817 164.783 52.6615 -72.0991 151.0004 47.6934 -83.7224 142.9432 -111.9411 18.3933 -76.852 -176.113 53.7694 -111.513 148.14 14.8706 -92.0802 10.3288 141.5741 -69.746 -176.3933 58.1463 -77.5495 158.2396 41.6303 -99.1238 136.0116 19.9585 -61.8844 178.5343 59.742 -33.9246 89.0433 -152.3982 -79.0661 46.8348 165.2396 81.5808 -43.3158 -161.8947 159.6262 -81.9325 40.2274 -80.1368 38.3045 160.4644 40.0332 158.4745 -79.3655 -162.1602 76.1516 -45.8561 74.9834 -46.7048 -168.7125 -45.1418 -166.8301 71.1622 -159.2614 76.3503 -45.0554 84.1424 -40.2459 -161.6517 -40.1693 -164.5577 74.0366 -178.2573 -57.1676 65.064 -62.3605 58.7291 -179.0392 60.4954 -178.415 -56.1833 -65.8416 59.1851 179.1181 174.7936 -60.1797 59.7533 52.205 177.2317 -62.8353 52.5293 -73.5542 168.0373 176.4697 50.3862 -68.0223 -63.2301 170.6863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74215 1.22747 0.95174 1.02913 1.04488 0.07119 1.83201 1.83152 1.83215 0.16515 0.16497 0.16506 0.58440 0.58261 0.58724 0.23210 0.33471 0.23395 0.74215 1.22748 0.95169 1.02920 1.04349 0.07316 1.83156 1.83192 1.83212 0.16505 0.16515 0.16521 0.58059 0.58468 0.58357 0.34604 0.24113 0.23020 0.74215 1.22747 0.95172 1.02915 1.04475 0.06848 1.83166 1.83198 1.83198 0.16491 0.16513 0.16522 0.58407 0.58518 0.58262 0.34071 0.22803 0.23619 1.13222 0.85946 0.92518 0.96787 1.16776 1.04957 1.26761 0.38894 0.29185 0.42836 1.13215 0.85958 0.91317 0.96843 1.01695 1.28515 1.19968 0.27930 0.48488 0.42638 1.13220 0.85950 0.92273 0.96391 1.01365 1.29061 1.18518 0.26179 0.45796 0.40598 1.13228 0.85946 0.94284 0.90586 1.04344 1.26116 1.16446 0.21874 0.46891 0.41525 1.13225 0.85948 0.93992 0.91406 1.23981 1.15631 1.07684 0.40242 0.37533 0.28904 1.13228 0.85946 0.94278 0.91586 1.13701 1.24380 1.08441 0.34920 0.44529 0.30305 1.13216 0.85967 0.92302 0.93537 1.27891 1.07063 1.16345 0.50958 0.33130 0.46570 1.13217 0.85967 0.92540 0.93392 1.15302 1.10201 1.25573 0.45281 0.36707 0.47834 1.13216 0.85969 0.92485 0.93162 1.04156 1.29456 1.17620 0.30495 0.51963 0.47298 1.13216 0.85966 0.92440 0.93629 1.13962 1.12672 1.24601 0.40365 0.42219 0.47281 1.13217 0.85967 0.92307 0.93556 1.11388 1.14550 1.25335 0.37943 0.44555 0.48472 1.13216 0.85968 0.92503 0.93278 1.05981 1.28273 1.16900 0.32370 0.50686 0.47057 1.13255 0.85914 0.95452 0.99606 1.09768 1.19275 1.10191 0.39781 0.46335 0.39867 1.13254 0.85915 0.95369 0.99051 1.19288 1.12544 1.07641 0.47054 0.42089 0.38227 1.13255 0.85914 0.95438 0.99563 1.19042 1.10780 1.09373 0.46482 0.40292 0.39598 1.17437 0.81392 0.73905 0.61995 0.81840 0.85455 0.90443 0.02986 0.07206 0.05699 1.17433 0.81384 0.74008 0.64090 0.79273 0.94738 0.85374 0.05088 0.11915 0.04297 1.17438 0.81392 0.74355 0.58796 0.79507 0.93031 0.85213 0.00697 0.09499 0.03296 1.17433 0.81391 0.74055 0.61543 0.90552 0.83727 0.85278 0.20341 0.01062 0.14926 1.17431 0.81398 0.73709 0.62062 0.89237 0.85587 0.85620 0.08362 0.08739 0.17354 1.17431 0.81398 0.73654 0.56426 0.91397 0.87297 0.80499 0.13894 0.11559 0.04576 0.51424 0.18126 0.51637 0.09444 0.51633 0.18407 0.51560 0.11126 0.52341 0.13785 0.52062 0.25177 0.49274 0.14550 0.49050 0.15198 0.49523 0.15156 0.46742 0.12977 0.46761 0.12577 0.46432 0.11902 0.46534 0.12378 0.46777 0.13022 0.46745 0.12541 -3.3868 2.4074 0.7687 4.2257 -100.6463 -139.6085 -176.0185 -0.4146 -2.8486 3.0027 38.1115 -0.8507 -37.2608 -0.4146 -2.8486 3.0027 -45.2243 155.3722 44.7468 6.9002 -50.1800 -4.2885 1.7705 -13.0296 2.7278 31.7724 -3239.1858 -2236.0018 -1221.6351 -165.1540 -72.4135 125.4605 43.8635 -14.6125 -84.9313 -1546.0191 -1343.8278 -724.2354 229.3501 55.9976 -3.5891 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.97648299999986 AuxInfo=1/0/N:24,23,22,21,20,19,9,8,7,14,15,18,12,13,17,10,11,16,6,5,4,3,2,1/E:(10,11)(13,14)(16,17)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s19;s6;s7s19s21;s8s20;s9s21s23;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803610 0.000000 4.419067 7.291388 0.000000 1.704072 4.613692 3.104351 0.000000 4.527601 1.755582 5.928664 3.736262 0.000000 4.342475 6.087735 1.743218 2.781422 4.572924 0.000000 5.119699 4.366569 4.732032 3.714997 2.963914 3.795725 0.000000 4.328645 4.946226 4.112782 3.366915 3.725559 2.656206 4.776388 0.000000 6.475202 6.110537 4.552092 4.994587 4.441524 2.920601 4.285245 2.857659 0.000000 1.711226 5.867195 5.036312 2.823638 5.733391 5.415009 5.774461 5.933880 7.818199 0.000000 1.706194 6.220915 3.954980 2.455367 5.738357 4.233177 6.168719 4.321449 6.622850 2.585007 0.000000 5.950345 1.703491 8.113427 5.604860 2.574180 6.959980 4.282256 6.255195 6.837390 6.707029 7.491512 0.000000 3.653557 1.702661 6.923060 3.920944 2.715454 6.074322 4.598263 5.289784 6.861353 4.432049 5.249509 2.635669 0.000000 6.007941 8.756362 1.704055 4.753036 7.284144 2.734128 5.998254 4.949672 4.860898 6.630033 5.271861 9.585230 8.531775 0.000000 3.820924 7.457821 1.699138 3.077638 6.342297 2.636875 5.846368 3.997615 5.350027 4.542288 2.770155 8.550006 6.913723 2.553713 0.000000 1.593767 3.871999 5.763508 2.806613 4.124484 5.313749 5.573713 4.534715 6.880889 2.773547 2.875579 5.200485 2.666334 7.320766 5.160919 0.000000 5.670046 1.583504 8.282570 5.662115 2.843931 6.964437 5.742625 5.256383 6.624188 6.900195 6.894895 2.813601 2.818007 9.646677 8.254850 4.473430 0.000000 4.596268 7.431084 1.580312 3.320852 6.144656 2.795858 4.354720 5.248935 5.449770 4.740359 4.505092 7.980842 6.898863 2.763297 2.880809 6.029079 8.644021 0.000000 2.779972 3.526885 3.857233 1.503374 2.406780 2.985885 2.449263 3.324342 4.409740 3.828060 3.879259 4.316083 3.214398 5.427251 4.284961 3.253995 4.752732 3.914531 0.000000 3.448373 2.749052 4.703256 2.526233 1.495867 3.385031 3.145727 2.472122 3.863818 4.866461 4.404652 3.917164 3.055776 6.070062 4.923794 3.335145 3.612674 5.149305 1.556461 0.000000 4.797564 5.407070 2.862610 3.113103 3.740984 1.500063 2.473865 3.113639 2.498955 5.805747 5.174285 5.988192 5.625419 3.856169 4.018128 5.559497 6.428326 3.254917 2.568711 2.972248 0.000000 4.030611 4.588905 3.364278 2.443485 3.135882 2.510956 1.467078 3.815835 3.856991 4.798551 4.847211 4.992558 4.530191 4.764457 4.383788 4.761101 5.871972 3.177893 1.543932 2.592367 1.554572 0.000000 4.508192 3.927772 4.504973 3.348517 2.456125 2.862198 3.625287 1.469931 2.475511 6.016683 5.000638 5.022969 4.551335 5.520504 4.818442 4.569341 4.437967 5.292694 2.650352 1.549954 2.546020 3.020721 0.000000 5.347390 4.872338 4.106983 3.842948 3.151072 2.414018 2.986796 2.484370 1.454170 6.634534 5.784205 5.563378 5.514517 4.909997 4.932298 5.719859 5.611192 4.753518 3.031360 2.589630 1.544917 2.552611 1.549791 0.000000 2.886350 3.124087 4.733949 2.135424 2.451055 4.044238 2.562141 4.319743 5.370544 3.600497 4.325008 3.671671 2.510858 6.362008 5.137461 3.126648 4.541955 4.506410 1.106015 2.172778 3.499194 2.162853 3.536610 3.940094 0.000000 3.030382 2.736289 5.129803 2.651747 2.157766 3.957546 4.186857 2.525229 4.600403 4.602080 3.944096 4.229376 2.800609 6.507152 4.979387 2.565545 3.277445 5.694214 2.205240 1.107263 3.883184 3.522329 2.144515 3.492972 2.651246 0.000000 5.751467 6.293846 3.116823 4.047740 4.596732 2.138575 2.737303 4.067033 2.721491 6.596381 6.066244 6.673816 6.557885 3.762906 4.562303 6.600974 7.358031 3.288415 3.521422 4.016176 1.102811 2.194613 3.509269 2.191977 4.330567 4.969124 0.000000 4.075000 5.414747 3.033819 2.566808 4.119594 2.797013 2.070205 4.605845 4.670092 4.478040 4.799170 5.723782 5.079497 4.482290 4.185210 5.077124 6.772450 2.372065 2.181256 3.530039 2.185583 1.101997 4.022086 3.504215 2.570984 4.328229 2.502082 0.000000 5.317200 3.814760 5.574027 4.337215 2.543034 3.898545 4.281384 2.056924 2.757579 6.876385 5.856398 4.924126 4.783164 6.487777 5.827059 5.095888 3.985168 6.383390 3.536985 2.157044 3.493915 3.956866 1.101827 2.182377 4.260325 2.538792 4.344044 5.011164 0.000000 5.953820 4.639496 4.968136 4.478201 2.910973 3.371733 2.596497 3.425483 2.038524 7.152771 6.616433 5.029596 5.492858 5.798021 5.918611 6.191689 5.439359 5.364584 3.361241 2.905427 2.149652 2.752042 2.186821 1.103386 4.040345 3.920496 2.510500 3.749429 2.470418 0.000000 5.175939 3.526378 5.357142 3.920799 2.132680 4.203621 0.997617 4.599078 4.264565 5.994145 6.337744 3.417890 4.031970 6.644351 6.296725 5.341899 4.857191 5.163026 2.463410 2.705960 2.904564 2.037761 3.281115 2.918071 2.475234 3.738136 3.352736 2.873160 3.733664 2.355200 0.000000 4.026921 5.460079 3.132976 2.893213 4.154152 1.802834 4.612516 1.003157 2.926620 5.506223 3.824727 6.680096 5.577413 3.987689 3.054983 4.585049 5.976861 4.351783 3.139905 2.778831 2.650468 3.439430 2.000868 2.533408 4.214424 2.949498 3.565007 4.047873 2.866428 3.592723 4.646076 0.000000 6.262255 6.399142 4.304352 4.889294 4.818968 2.735317 4.917621 2.348174 0.993775 7.675997 6.183286 7.327984 7.034960 4.499308 4.842142 6.698654 6.802387 5.442489 4.576415 3.982955 2.841980 4.231265 2.516647 1.994928 5.616310 4.523181 3.215289 4.982301 2.850152 2.848003 4.912627 2.379831 0.000000 2.324903 5.664652 5.821747 3.402911 5.755448 6.088782 5.855456 6.525408 8.331254 0.992668 3.499357 6.338098 4.098596 7.458750 5.472746 2.924626 6.752320 5.377612 4.091130 5.123184 6.278686 5.093894 6.428640 7.056924 3.591911 4.877125 7.056215 4.792269 7.221019 7.446219 6.011798 6.186863 8.276255 0.000000 2.338015 6.932695 4.731379 3.393468 6.607048 5.166867 7.101814 5.189694 7.569109 2.769426 0.989021 8.222016 5.840281 5.933526 3.392482 3.294643 7.529314 5.226568 4.805672 5.313103 6.152168 5.798179 5.936294 6.763969 5.148852 4.756101 7.022293 5.685681 6.746394 7.600076 7.268375 4.723837 7.084876 3.656252 0.000000 6.779234 2.295884 9.087066 6.540665 3.415293 7.899219 5.215267 7.032946 7.606471 7.518339 8.326983 0.990458 3.273541 10.547428 9.486098 5.887116 2.912542 8.971167 5.282862 4.779160 6.923597 5.973055 5.814169 6.399094 4.635551 4.993521 7.595835 6.710371 5.579598 5.817670 4.331427 7.530281 8.103199 7.092721 9.018779 0.000000 2.904508 2.375183 6.571873 3.493755 3.136633 5.823065 5.014565 4.920224 6.858847 3.832100 4.425527 3.602342 1.017476 8.172767 6.333748 1.695490 3.157070 6.677540 3.163730 3.000369 5.629493 4.643785 4.458629 5.572161 2.665770 2.438241 6.634705 5.141059 4.770038 5.747298 4.550249 5.171343 6.889582 3.623102 4.951478 4.224561 0.000000 6.183805 9.145815 2.289466 5.104571 7.734533 3.206495 6.756410 4.998633 5.217833 6.880012 5.205716 10.110266 8.904152 0.992425 2.452125 7.459776 9.916520 3.541667 5.921564 6.425544 4.511387 5.458282 5.807192 5.385194 6.891913 6.723256 4.552759 5.254443 6.724611 6.358830 7.325607 4.058613 4.681552 7.771978 5.773147 11.056676 8.451124 0.000000 2.907230 6.873518 2.372281 2.500377 5.946815 2.994648 5.772672 3.874842 5.662654 3.696809 1.764757 8.035598 6.187867 3.523231 1.006792 4.245918 7.645637 3.270141 3.881923 4.515892 4.232079 4.316471 4.668998 5.051770 4.632887 4.405546 4.948675 4.171301 5.655030 5.999260 6.127958 3.055989 5.177544 4.643848 2.444950 8.948359 5.530597 3.451734 0.000000 0.2712360 0.1526858 0.1198576 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= 274 275 275 277 277 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 86451 LenC2= 14602 LenP2D= 43783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.65D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 280 280 280 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2386.61085309341 -2386.34458492186 0.266268171545 -2387.27521701150 -0.930632089635 -2384.38330971762 2.891907293882 -2387.55830733040 -3.174997612779 -2387.79595203439 -0.237644703991 -2387.79883168205 -0.002879647664 -2387.79914392469 -0.000312242634 -2387.79939743341 -0.000253508721 -2387.79940494155 -0.000007508141 -2387.79986574555 -0.000460803998 -2387.79986826265 -0.000002517100 -2387.79986705687 0.000001205780 -2387.79986912591 -0.000002069046 -2387.79986917014 -0.000000044223 -2387.79986917401 -0.000000003878 -2387.79986917421 -0.000000000196 -2387.79986917430 -0.000000000089 -2387.79986917432 -0.000000000021 -2387.79986917 19 2.382430214167e+03 -1.221857277612e+04 4.163552408960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 402653184 MDV= 402475091 LenX= 402475091 LenY= 402388214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33245153e+00 9.47140318e-01 3.02422919e-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 15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021688104 0.003557508 0.007995838 -0.012885414 0.007737152 -0.014607163 0.000802718 0.005513744 0.019751312 0.034529192 -0.020886661 -0.008823779 0.012003003 -0.019117875 -0.059980780 -0.010540270 -0.005278336 0.045566821 -0.005866234 -0.011334056 -0.022741153 0.015751680 0.033481976 0.001360912 0.024402397 -0.008548946 0.014355941 -0.014088788 0.025790232 -0.055238374 0.050430834 0.015674859 0.013565136 -0.021678577 -0.015698599 -0.046158040 -0.013627671 0.053977588 0.010205537 0.017979569 -0.058487027 -0.014457520 0.023745741 0.012393381 0.048320261 -0.069137854 0.010893308 0.060560336 -0.005904113 -0.060775614 0.070891979 0.008888863 0.057163910 -0.071790502 -0.013310300 -0.013283119 -0.014279641 0.013364132 0.003688325 0.024974445 -0.013104376 -0.011232144 -0.003330158 -0.009784106 0.001363754 0.001609782 0.016925637 -0.002871645 0.005372565 -0.005698522 0.007676112 -0.011756349 -0.004935137 -0.000600056 -0.007708262 0.005597331 0.017166184 0.011858467 -0.001063415 -0.005957100 -0.007628508 0.012322839 0.006343657 0.001310762 -0.023225285 -0.009053023 -0.007042575 -0.004899091 -0.000344168 -0.013048154 -0.021349569 -0.002821461 0.001004433 0.010530653 -0.010917872 0.008952476 -0.014167581 -0.007718378 0.009609378 -0.003816525 0.001638042 -0.003162642 0.000721829 -0.000797608 0.004263432 -0.001156250 -0.004088237 -0.000994354 0.000138934 0.004685791 0.004665100 0.000776334 -0.003446453 -0.004050492 -0.000360711 0.004512856 0.000603535 0.071790502 0.023288235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2387.97078906665 -2387.97081718861 -0.000028121952 -2387.97081464596 0.000002542644 -2387.97081799357 -0.000003347609 -2387.97081805216 -0.000000058589 -2387.97081811608 -0.000000063919 -2387.97081811959 -0.000000003506 -2387.97081811979 -0.000000000206 -2387.97081811979 0.000000000000 -2387.97081811977 0.000000000024 -2387.97081812 10 2.378979138803e+03 -1.205640609031e+04 4.082315398381e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 402653184 MDV= 402475091 LenX= 402475091 LenY= 402388214 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.605934 -76.554538 -76.548848 -18.878989 -18.867317 -18.866512 -18.833835 -18.829517 -18.827045 -18.826113 -18.814306 -18.812533 -18.810187 -18.785576 -18.778655 -18.774822 -18.770849 -18.770453 -10.020267 -10.009269 -9.990613 -9.989210 -9.981519 -9.977415 -6.573315 -6.522598 -6.516434 -4.789992 -4.789561 -4.789158 -4.739013 -4.738793 -4.738548 -4.732876 -4.732777 -4.732351 -1.068734 -1.021412 -1.014710 -1.011711 -1.007757 -0.977017 -0.970229 -0.966457 -0.955959 -0.954263 -0.950386 -0.945967 -0.932730 -0.910406 -0.905267 -0.776636 -0.720841 -0.706504 -0.665257 -0.633530 -0.619557 -0.606301 -0.591579 -0.579018 -0.548360 -0.535542 -0.533336 -0.526747 -0.525284 -0.504441 -0.494730 -0.488889 -0.472223 -0.457794 -0.447071 -0.438682 -0.433220 -0.428838 -0.423790 -0.417240 -0.411595 -0.405940 -0.391162 -0.388057 -0.379671 -0.374467 -0.372902 -0.365448 -0.356087 -0.355014 -0.351674 -0.346895 -0.337965 -0.336049 -0.329307 -0.327415 -0.320617 -0.317812 -0.316552 -0.308782 -0.303894 -0.294870 -0.292534 -0.289577 -0.281493 -0.273516 -0.268647 -0.266693 -0.261253 -0.250150 -0.243808 -0.229685 -0.136152 -0.095605 -0.079919 -0.074633 -0.041599 -0.024450 -0.016306 -0.011309 -0.004870 0.000816 0.017305 0.021559 0.028173 0.032792 0.037942 0.044915 0.056847 0.066436 0.070336 0.081408 0.086259 0.094863 0.101023 0.107331 0.119648 0.126842 0.131544 0.134915 0.142289 0.150457 0.155344 0.164081 0.174293 0.191444 0.195360 0.209718 0.214118 0.226823 0.235559 0.279897 0.292413 0.306340 0.322375 0.331811 0.345043 0.346257 0.348492 0.355777 0.358605 0.372511 0.377258 0.382438 0.390568 0.392676 0.406330 0.416423 0.416861 0.423905 0.439828 0.442795 0.452444 0.454706 0.468479 0.489255 0.498998 0.503340 0.512297 0.529428 0.542053 0.551904 0.564784 0.575755 0.578585 0.586042 0.598166 0.602477 0.609441 0.614019 0.617819 0.637457 0.643457 0.652592 0.659258 0.674637 0.682116 0.689858 0.695412 0.705223 0.723673 0.739127 0.744308 0.748489 0.754843 0.762087 0.777093 0.780893 0.786170 0.789140 0.798459 0.811793 0.825613 0.827948 0.841430 0.846860 0.860047 0.871763 0.881183 0.889902 0.907499 0.915802 0.928547 0.959946 0.965654 0.977188 0.985249 1.002482 1.008787 1.012872 1.023281 1.045243 1.075696 1.082593 1.086676 1.091921 1.101686 1.120261 1.137149 1.164044 1.184787 1.188161 1.219749 1.260305 1.295771 1.318819 1.335372 1.377876 1.402524 1.448598 1.465117 1.487312 1.525507 1.555735 1.606278 1.643870 1.674029 1.718085 1.744623 1.773982 1.791328 1.823631 4.520028 4.564659 4.592252 4.598548 4.609942 4.624962 4.642513 4.663150 4.690279 6.070245 6.135219 6.154309 22.364902 22.529455 22.547720 22.596384 22.608387 22.636359 41.312964 41.369788 41.375703 41.387887 41.405076 41.422809 41.438927 41.457037 41.462238 41.471270 41.505956 41.520977 41.531582 41.543114 41.551155 166.403339 166.475265 166.487669 106.134078 106.133843 106.133968 29.117788 29.117154 29.116684 29.117556 29.118618 29.117401 29.118111 29.116883 29.117362 29.117043 29.117763 29.118501 29.117620 29.118395 29.117615 15.958118 15.957993 15.958586 15.957925 15.958121 15.958013 15.611960 15.610957 15.611609 14.676574 14.678454 14.679151 14.677088 14.680315 14.674408 14.677129 14.679423 14.676486 2.509163 2.469284 2.584217 2.681648 2.649146 2.490748 2.638612 2.702698 2.548194 2.806309 2.772645 2.708503 2.650243 2.874532 2.866788 1.887437 1.849402 1.860282 2.247964 2.170433 2.196020 1.683537 1.869139 1.953050 1.991162 1.700024 1.739616 1.948198 1.733199 1.753566 1.939477 2.330179 1.778183 1.773776 1.483698 2.152901 1.901189 2.293953 1.681062 2.083969 2.205553 2.046623 1.821018 1.871822 2.016445 2.030184 2.273361 2.218580 2.084669 2.145984 2.304895 2.244155 2.240679 2.432252 2.378824 2.249676 2.329424 2.372336 2.293950 2.280426 2.330592 2.355832 2.208364 2.282912 2.271718 2.333891 2.342511 2.369615 2.359525 2.380382 2.305898 2.304636 3.356983 3.220838 3.308742 2.817855 2.725323 2.583398 2.521931 2.437852 2.518238 2.742944 2.208653 2.100389 2.148467 2.481700 1.988780 2.407518 2.102662 1.861908 2.152542 2.272488 2.067974 1.945828 2.012037 2.125772 2.138923 2.380487 1.839232 2.108074 1.956102 2.062879 1.739595 2.145906 2.096173 2.175085 1.942679 2.111585 2.307189 2.286646 2.171997 1.652077 2.224072 2.048109 2.023034 2.461117 2.301623 2.163226 2.096388 2.103908 2.415571 2.366689 2.160270 2.462688 2.387796 2.325514 2.381968 2.295946 2.423007 2.314605 2.280568 2.491834 2.341588 2.446738 2.296182 2.357763 2.360847 2.333771 2.220111 2.607737 2.407979 2.535283 2.489822 2.332811 2.452761 2.518906 2.522062 2.386833 2.463662 2.471726 2.417076 2.400087 2.367845 2.465778 2.549877 2.536907 2.466920 2.700207 2.548487 2.652209 2.583839 2.734499 2.871868 2.953871 2.751843 2.716348 2.968104 2.794021 2.749196 2.994272 2.784964 2.843213 2.834174 2.877605 2.835514 2.906398 2.955438 2.871337 2.834841 2.805073 2.937800 2.878149 2.846857 2.898628 2.850541 2.918433 2.925975 2.712951 3.086736 3.027274 3.266110 3.016096 3.110352 3.228712 3.137870 3.071925 3.040013 3.182187 3.065795 3.037834 3.027812 3.230752 3.485870 3.312954 3.504631 4.200975 4.045558 4.085801 4.341314 4.614103 4.629688 4.636530 4.879015 4.778995 4.786434 4.893565 5.072445 5.185252 5.178211 5.159020 5.124220 5.137882 11.458104 11.458927 11.484057 11.488049 11.492316 11.494493 11.500528 11.506287 11.550420 25.352228 25.381328 25.347057 57.423005 57.414257 57.411643 57.386961 57.372191 57.386440 105.856287 105.854327 105.855348 105.854020 105.851732 105.851157 105.848947 105.849151 105.848007 105.846383 105.847207 105.844115 105.845269 105.841503 105.843779 431.330327 431.358895 431.366994 2.378979138803D+03 PT54437.400S 2017-05-25T13:40:55.000+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 P P P O O O O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H H 1.387579 1.375594 1.388605 -0.478828 -0.565670 -0.493513 -0.412389 -0.385456 -0.413157 -0.669799 -0.660141 -0.658181 -0.663523 -0.672889 -0.662314 -0.594435 -0.604316 -0.597357 -0.083581 -0.175993 -0.032238 -0.303085 -0.294981 -0.181314 0.304497 0.389190 0.299600 0.373144 0.338738 0.227606 0.361756 0.357523 0.353217 0.402811 0.406617 0.416658 0.410873 0.402014 0.407137 0.00000 -18.86651 -18.83383 -18.82952 -18.82704 -18.82611 -18.81431 -18.81253 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0.04492 0.05685 0.06644 0.07034 0.08141 0.08626 0.09486 0.10102 0.10733 0.11965 0.12684 0.13154 0.13491 0.14229 0.15046 0.15534 0.16408 0.17429 0.19144 0.19536 0.20972 0.21412 0.22682 0.23556 0.27990 0.29241 0.30634 0.32238 0.33181 0.34504 0.34626 0.34849 0.35578 0.35860 0.37251 0.37726 0.38244 0.39057 0.39268 0.40633 0.41642 0.41686 0.42390 0.43983 0.44279 0.45244 0.45471 0.46848 0.48925 0.49900 0.50334 0.51230 0.52943 0.54205 0.55190 0.56478 0.57576 0.57858 0.58604 0.59817 0.60248 0.60944 0.61402 0.61782 0.63746 0.64346 0.65259 0.65926 0.67464 0.68212 0.68986 0.69541 0.70522 0.72367 0.73913 0.74431 0.74849 0.75484 0.76209 0.77709 0.78089 0.78617 0.78914 0.79846 0.81179 0.82561 0.82795 0.84143 0.84686 0.86005 0.87176 0.88118 0.88990 0.90750 0.91580 0.92855 0.95995 0.96565 0.97719 0.98525 1.00248 1.00879 1.01287 1.02328 1.04524 1.07570 1.08259 1.08668 1.09192 1.10169 1.12026 1.13715 1.16404 1.18479 1.18816 1.21975 1.26031 1.29577 1.31882 1.33537 1.37788 1.40252 1.44860 1.46512 1.48731 1.52551 1.55573 1.60628 1.64387 1.67403 1.71808 1.74462 1.77398 1.79133 1.82363 4.52003 4.56466 4.59225 4.59855 4.60994 4.62496 4.64251 4.66315 4.69028 6.07025 6.13522 6.15431 22.36490 22.52946 22.54772 22.59638 22.60839 22.63636 41.31296 41.36979 41.37570 41.38789 41.40508 41.42281 41.43893 41.45704 41.46224 41.47127 41.50596 41.52098 41.53158 41.54311 41.55115 166.40334 166.47526 166.48767 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74224 1.22734 0.95345 1.02814 1.05493 0.17762 1.83032 1.82892 1.82884 0.16498 0.16556 0.16598 0.56730 0.54731 0.54127 0.16419 0.27382 0.27174 0.74226 1.22732 0.95375 1.02767 1.05599 0.19874 1.82995 1.82781 1.83042 0.16546 0.16629 0.16490 0.55505 0.52827 0.56965 0.30403 0.30809 0.18855 0.74225 1.22733 0.95374 1.02779 1.05329 0.18989 1.82790 1.82823 1.83180 0.16608 0.16610 0.16435 0.53198 0.53482 0.58692 0.27695 0.28854 0.14738 1.13246 0.85929 0.93948 0.97128 1.13432 0.97405 1.28722 0.42020 0.31897 0.50293 1.13247 0.85930 0.93794 0.97413 0.97116 1.15248 1.26292 0.30749 0.44319 0.48647 1.13239 0.85946 0.92593 0.97048 1.06176 1.20813 1.13974 0.38760 0.47283 0.47113 1.13235 0.85943 0.94562 0.92360 1.00385 1.26366 1.16774 0.22602 0.48438 0.43053 1.13235 0.85944 0.94442 0.92060 1.03199 1.27993 1.12625 0.24021 0.49518 0.40512 1.13235 0.85942 0.94617 0.91773 1.22879 1.11145 1.09896 0.42066 0.39242 0.31460 1.13238 0.85946 0.94282 0.95017 1.14909 1.17573 1.10983 0.43835 0.46370 0.40449 1.13228 0.85964 0.92878 0.95032 1.10135 1.11554 1.24690 0.45669 0.43130 0.51676 1.13237 0.85948 0.94186 0.94685 1.03877 1.28757 1.11342 0.30188 0.55901 0.47160 1.13233 0.85952 0.93343 0.95650 1.20535 1.06488 1.17702 0.49505 0.36992 0.50245 1.13237 0.85948 0.94065 0.95238 1.10502 1.21001 1.12539 0.41081 0.52820 0.39323 1.13229 0.85956 0.93018 0.94713 1.20216 1.09660 1.15889 0.52689 0.39306 0.50544 1.13265 0.85915 0.95734 1.00583 0.97403 1.20942 1.15124 0.34895 0.51150 0.48821 1.13277 0.85897 0.97367 0.99805 1.10134 1.20308 0.99621 0.43684 0.48899 0.36992 1.13274 0.85900 0.96976 1.00928 1.20827 1.17225 0.92897 0.49287 0.49233 0.32722 1.17453 0.81384 0.74618 0.64824 0.80723 0.80679 0.90788 0.06926 0.09009 0.06404 1.17451 0.81387 0.74235 0.63644 0.71016 0.92981 0.88929 0.02761 0.20138 0.04711 1.17454 0.81391 0.75028 0.58505 0.78614 0.87464 0.85843 0.04698 0.08610 0.04295 1.17442 0.81397 0.73935 0.61936 0.83920 0.83877 0.87829 0.09418 0.04588 0.14730 1.17444 0.81396 0.73953 0.59490 0.85773 0.85894 0.83367 0.13238 0.09008 0.13334 1.17438 0.81404 0.73677 0.56837 0.88521 0.83051 0.85229 0.11681 0.09943 0.07782 0.50808 0.17375 0.50972 0.18104 0.51170 0.19344 0.50769 0.15100 0.51253 0.20049 0.51213 0.22010 0.47187 0.15072 0.46549 0.14937 0.47858 0.16700 0.46172 0.12277 0.45521 0.10561 0.46565 0.12467 0.43322 0.12762 0.46495 0.12424 0.43900 0.08444 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 P P P O O O O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H H 1.466058 1.355789 1.454675 -0.540210 -0.527548 -0.629438 -0.437178 -0.435499 -0.422546 -0.626022 -0.739539 -0.652809 -0.696436 -0.657532 -0.752195 -0.638329 -0.559841 -0.592691 -0.128096 -0.172524 -0.019002 -0.190717 -0.228971 -0.155605 0.318165 0.309240 0.294859 0.341312 0.286978 0.267773 0.377403 0.385138 0.354420 0.415512 0.439187 0.409681 0.439161 0.410816 0.476561 0.00000 -7.25313961e-02 2.67387691e+00 1.92041242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1844 6.7963 0.4881 6.8163 -167.5205 -150.8435 -180.0412 9.7106 27.1071 -2.6575 -1.3854 15.2916 -13.9062 9.7106 27.1071 -2.6575 -22.7755 106.6786 17.9255 34.5154 -32.9197 5.7475 33.6018 5.0026 -6.4901 16.0791 -5856.5597 -3171.4200 -1387.8598 350.1206 751.0191 369.3038 92.3302 96.4592 -28.6064 -1670.9658 -1416.8541 -696.7712 -6.1622 109.1850 47.9326 0 -2387.9708181 4.662E-9 4.531E-5 -1.0300097,11.3688958,-10.3388861,7.2195779,20.1534698,-1.9757821 C01 [X(C6H15O15P3)] -0.0725314 2.6738769 0.1920412 @ 0.000172285 0.000056833 0.000019874 -0.000087411 -0.000125879 0.000055811 -0.000017767 0.000009358 -0.000034358 -0.000110945 -0.000124828 -0.000007346 -0.000010930 -0.000063074 -0.000023183 0.000063339 -0.000098266 0.000015301 0.000005786 -0.000004455 -0.000014927 -0.000020523 -0.000028326 -0.000011773 -0.000009418 0.000001075 -0.000004884 -0.000061010 -0.000007947 0.000065105 -0.000076841 0.000001121 -0.000082002 0.000004452 0.000031978 -0.000061541 0.000068980 0.000156441 -0.000109308 -0.000026194 -0.000046491 0.000073130 0.000019231 0.000002681 0.000019648 -0.000037604 -0.000002921 -0.000063530 -0.000002987 0.000029490 -0.000001952 -0.000012109 0.000023038 0.000014904 0.000086143 0.000122840 0.000048600 0.000039290 0.000030045 -0.000015744 0.000019146 0.000064250 0.000009763 0.000002667 -0.000033138 0.000012144 0.000014513 0.000012732 0.000045250 -0.000023119 -0.000015255 0.000020113 0.000001617 -0.000012806 0.000000793 -0.000002033 0.000006407 -0.000008171 0.000007990 -0.000005523 0.000011731 0.000013481 -0.000012108 -0.000000177 -0.000022918 0.000023683 -0.000003813 -0.000002675 -0.000003479 0.000005717 0.000024616 -0.000005387 0.000001062 -0.000024371 0.000018081 0.000012508 -0.000031117 0.000000233 0.000011991 0.000045091 0.000015808 0.000006834 0.000004902 0.000006071 -0.000009305 0.000003401 -0.000022563 -0.000028698 -0.000005292 -0.000002644 -0.000008749 0.000009654 -0.000008160 0.000033511 -0.000021319 0.000011085 0.000005671 404.97648299999986 AuxInfo=1/0/N:24,23,22,21,20,19,9,8,7,14,15,18,12,13,17,10,11,16,6,5,4,3,2,1/E:(10,11)(13,14)(16,17)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s19;s6;s7s19s21;s8s20;s9s21s23;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000055310 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C6H15O15P3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 404.97648299999986 0 1 AuxInfo=1/0/N:24,23,22,21,20,19,9,8,7,14,15,18,12,13,17,10,11,16,6,5,4,3,2,1/E:(10,11)(13,14)(16,17)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s19;s6;s7s19s21;s8s20;s9s21s23;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19541.inp" -scrdir="/scratch/" chk=000055310-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 000055310 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 31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000700 0.000160 0.118360 0.027700 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.923312e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3207.1407442228 294 672 294 108 108 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 404.97648299999986 AuxInfo=1/0/N:24,23,22,21,20,19,9,8,7,14,15,18,12,13,17,10,11,16,6,5,4,3,2,1/E:(10,11)(13,14)(16,17)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s19;s6;s7s19s21;s8s20;s9s21s23;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.803610 0.000000 4.419067 7.291389 0.000000 1.704072 4.613692 3.104351 0.000000 4.527601 1.755582 5.928664 3.736262 0.000000 4.342476 6.087736 1.743219 2.781423 4.572925 0.000000 5.119699 4.366569 4.732033 3.714997 2.963914 3.795725 0.000000 4.328645 4.946227 4.112782 3.366916 3.725560 2.656207 4.776389 0.000000 6.475202 6.110537 4.552092 4.994588 4.441525 2.920601 4.285245 2.857659 0.000000 1.711226 5.867195 5.036312 2.823638 5.733392 5.415009 5.774461 5.933881 7.818200 0.000000 1.706194 6.220916 3.954979 2.455367 5.738358 4.233177 6.168719 4.321449 6.622850 2.585006 0.000000 5.950345 1.703491 8.113427 5.604860 2.574180 6.959981 4.282256 6.255195 6.837391 6.707029 7.491512 0.000000 3.653557 1.702660 6.923061 3.920944 2.715454 6.074323 4.598263 5.289785 6.861353 4.432049 5.249510 2.635669 0.000000 6.007941 8.756362 1.704055 4.753036 7.284144 2.734128 5.998254 4.949672 4.860898 6.630033 5.271861 9.585229 8.531775 0.000000 3.820924 7.457821 1.699137 3.077638 6.342297 2.636874 5.846368 3.997615 5.350027 4.542288 2.770155 8.550005 6.913723 2.553713 0.000000 1.593766 3.871999 5.763507 2.806613 4.124484 5.313749 5.573712 4.534716 6.880889 2.773547 2.875579 5.200485 2.666334 7.320766 5.160919 0.000000 5.670046 1.583505 8.282570 5.662116 2.843932 6.964438 5.742625 5.256383 6.624189 6.900196 6.894895 2.813602 2.818007 9.646678 8.254850 4.473430 0.000000 4.596268 7.431085 1.580312 3.320852 6.144656 2.795858 4.354720 5.248935 5.449770 4.740359 4.505091 7.980842 6.898864 2.763297 2.880808 6.029079 8.644021 0.000000 2.779972 3.526885 3.857233 1.503374 2.406780 2.985886 2.449263 3.324343 4.409739 3.828060 3.879259 4.316083 3.214399 5.427251 4.284960 3.253995 4.752733 3.914530 0.000000 3.448374 2.749052 4.703256 2.526233 1.495867 3.385031 3.145727 2.472123 3.863818 4.866462 4.404652 3.917164 3.055776 6.070062 4.923793 3.335145 3.612674 5.149305 1.556462 0.000000 4.797564 5.407070 2.862611 3.113103 3.740984 1.500063 2.473865 3.113638 2.498955 5.805747 5.174284 5.988192 5.625419 3.856169 4.018127 5.559496 6.428326 3.254917 2.568710 2.972248 0.000000 4.030612 4.588905 3.364279 2.443485 3.135882 2.510956 1.467078 3.815836 3.856992 4.798552 4.847211 4.992558 4.530191 4.764457 4.383788 4.761101 5.871972 3.177893 1.543932 2.592367 1.554572 0.000000 4.508192 3.927772 4.504973 3.348517 2.456125 2.862198 3.625286 1.469932 2.475511 6.016683 5.000638 5.022968 4.551335 5.520503 4.818441 4.569341 4.437967 5.292693 2.650351 1.549954 2.546019 3.020720 0.000000 5.347390 4.872338 4.106983 3.842948 3.151072 2.414017 2.986796 2.484371 1.454170 6.634534 5.784205 5.563378 5.514517 4.909997 4.932298 5.719858 5.611193 4.753517 3.031360 2.589630 1.544916 2.552611 1.549790 0.000000 2.886350 3.124087 4.733949 2.135423 2.451055 4.044238 2.562142 4.319744 5.370544 3.600497 4.325008 3.671671 2.510858 6.362007 5.137461 3.126648 4.541955 4.506410 1.106015 2.172778 3.499194 2.162853 3.536610 3.940094 0.000000 3.030383 2.736289 5.129803 2.651748 2.157766 3.957546 4.186856 2.525230 4.600403 4.602080 3.944097 4.229375 2.800609 6.507152 4.979387 2.565545 3.277445 5.694214 2.205241 1.107263 3.883184 3.522329 2.144515 3.492972 2.651246 0.000000 5.751467 6.293846 3.116823 4.047740 4.596732 2.138575 2.737302 4.067033 2.721492 6.596381 6.066243 6.673815 6.557886 3.762906 4.562303 6.600973 7.358031 3.288415 3.521421 4.016175 1.102811 2.194613 3.509268 2.191976 4.330566 4.969123 0.000000 4.075000 5.414747 3.033820 2.566808 4.119593 2.797013 2.070205 4.605846 4.670092 4.478040 4.799169 5.723782 5.079498 4.482290 4.185209 5.077124 6.772450 2.372065 2.181255 3.530039 2.185583 1.101997 4.022086 3.504215 2.570984 4.328228 2.502082 0.000000 5.317200 3.814760 5.574028 4.337215 2.543034 3.898545 4.281384 2.056924 2.757579 6.876385 5.856399 4.924125 4.783164 6.487777 5.827059 5.095888 3.985168 6.383390 3.536986 2.157043 3.493914 3.956866 1.101828 2.182377 4.260324 2.538791 4.344044 5.011164 0.000000 5.953820 4.639497 4.968136 4.478202 2.910973 3.371733 2.596497 3.425484 2.038524 7.152772 6.616433 5.029596 5.492858 5.798021 5.918610 6.191689 5.439360 5.364584 3.361240 2.905427 2.149652 2.752042 2.186821 1.103387 4.040345 3.920496 2.510500 3.749429 2.470418 0.000000 5.175939 3.526378 5.357143 3.920800 2.132680 4.203622 0.997617 4.599079 4.264566 5.994145 6.337744 3.417890 4.031970 6.644351 6.296725 5.341899 4.857191 5.163026 2.463410 2.705960 2.904564 2.037761 3.281115 2.918071 2.475234 3.738136 3.352736 2.873160 3.733663 2.355200 0.000000 4.026921 5.460079 3.132977 2.893213 4.154152 1.802835 4.612516 1.003157 2.926620 5.506223 3.824728 6.680096 5.577413 3.987689 3.054983 4.585049 5.976861 4.351783 3.139905 2.778831 2.650468 3.439431 2.000868 2.533408 4.214424 2.949497 3.565007 4.047873 2.866428 3.592723 4.646076 0.000000 6.262255 6.399143 4.304352 4.889295 4.818968 2.735317 4.917621 2.348174 0.993775 7.675997 6.183286 7.327984 7.034960 4.499308 4.842142 6.698654 6.802387 5.442489 4.576414 3.982955 2.841980 4.231265 2.516647 1.994928 5.616310 4.523181 3.215290 4.982301 2.850152 2.848003 4.912627 2.379830 0.000000 2.324903 5.664652 5.821748 3.402911 5.755448 6.088783 5.855456 6.525409 8.331255 0.992668 3.499357 6.338098 4.098597 7.458750 5.472746 2.924626 6.752320 5.377613 4.091130 5.123184 6.278687 5.093894 6.428640 7.056924 3.591911 4.877126 7.056216 4.792270 7.221019 7.446219 6.011798 6.186864 8.276256 0.000000 2.338015 6.932694 4.731379 3.393467 6.607047 5.166867 7.101814 5.189694 7.569108 2.769426 0.989020 8.222015 5.840281 5.933526 3.392482 3.294643 7.529314 5.226568 4.805672 5.313103 6.152168 5.798179 5.936294 6.763968 5.148851 4.756101 7.022293 5.685680 6.746394 7.600076 7.268375 4.723837 7.084875 3.656253 0.000000 6.779233 2.295884 9.087066 6.540665 3.415293 7.899219 5.215267 7.032946 7.606471 7.518339 8.326983 0.990458 3.273541 10.547428 9.486097 5.887115 2.912542 8.971167 5.282863 4.779160 6.923596 5.973055 5.814169 6.399094 4.635551 4.993520 7.595834 6.710371 5.579597 5.817670 4.331427 7.530280 8.103199 7.092721 9.018778 0.000000 2.904507 2.375184 6.571873 3.493754 3.136634 5.823065 5.014565 4.920224 6.858848 3.832100 4.425527 3.602342 1.017477 8.172766 6.333748 1.695490 3.157071 6.677540 3.163731 3.000370 5.629493 4.643785 4.458629 5.572161 2.665769 2.438241 6.634705 5.141059 4.770038 5.747298 4.550250 5.171343 6.889582 3.623102 4.951477 4.224562 0.000000 6.183805 9.145815 2.289466 5.104572 7.734533 3.206495 6.756410 4.998632 5.217833 6.880012 5.205716 10.110266 8.904152 0.992425 2.452125 7.459776 9.916521 3.541667 5.921564 6.425545 4.511387 5.458282 5.807192 5.385194 6.891914 6.723256 4.552759 5.254443 6.724611 6.358831 7.325607 4.058614 4.681551 7.771978 5.773147 11.056676 8.451124 0.000000 2.907230 6.873518 2.372281 2.500377 5.946815 2.994648 5.772672 3.874842 5.662654 3.696809 1.764757 8.035597 6.187868 3.523231 1.006792 4.245917 7.645637 3.270141 3.881922 4.515891 4.232079 4.316471 4.668998 5.051769 4.632887 4.405546 4.948675 4.171301 5.655030 5.999260 6.127958 3.055989 5.177544 4.643848 2.444950 8.948358 5.530597 3.451734 0.000000 C6H15O15P3 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 0 404.97648299999986 AuxInfo=1/0/N:24,23,22,21,20,19,9,8,7,14,15,18,12,13,17,10,11,16,6,5,4,3,2,1/E:(10,11)(13,14)(16,17)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5s19;s6;s7s19s21;s8s20;s9s21s23;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2712360 0.1526858 0.1198576 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= 17391 NPrTT= 86451 LenC2= 14602 LenP2D= 43783. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 1.65D-03 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 280 280 280 280 280 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2386.79120675350 -2386.97588437204 -0.184677618539 -2386.65422447373 0.321659898302 -2385.75865571664 0.895568757096 -2385.75841871852 0.000236998117 -2373.79792058522 11.960498133300 -2385.80068805747 -12.002767472248 -2385.01271505984 0.787972997631 -2387.87849698755 -2.865781927711 -2387.90228268647 -0.023785698918 -2387.96176742706 -0.059484740589 -2387.96881477285 -0.007047345794 -2387.97081062088 -0.001995848030 -2387.97106415033 -0.000253529453 -2387.97109269496 -0.000028544630 -2387.97109560818 -0.000002913217 -2387.97109640230 -0.000000794121 -2387.97109652647 -0.000000124173 -2387.97109654303 -0.000000016551 -2387.97109654503 -0.000000002004 -2387.97109654557 -0.000000000545 -2387.97109654562 -0.000000000045 -2387.97109654565 -0.000000000032 -2387.97109655 23 2.378977842941e+03 -1.205640485201e+04 4.082315168302e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 939524096 MDV= 939345523 LenX= 939345523 LenY= 939258646 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 2.61D+02 3.97D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 1.19D+02 1.73D+00. 117 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 4.65D-01 7.54D-02. 117 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 4.21D-04 1.75D-03. 107 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.13D-07 1.92D-05. 18 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 8.52D-12 2.03D-07. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 2.57D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 596 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.338 -7.838 179.731 4.702 -3.109 156.805 351.119 -14.905 306.491 -4.352 -7.997 342.087 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6440S 2017-05-25T14:08:01.000+02:00 -76.60594 -76.55453 -76.54885 -18.87900 -18.86731 -18.86652 -18.83383 -18.82953 -18.82704 -18.82611 -18.81431 -18.81254 -18.81017 -18.78558 -18.77865 -18.77483 -18.77085 -18.77045 -10.02029 -10.00928 -9.99065 -9.98924 -9.98154 -9.97744 -6.57332 -6.52260 -6.51644 -4.79000 -4.78956 -4.78916 -4.73901 -4.73879 -4.73855 -4.73288 -4.73278 -4.73235 -1.06874 -1.02141 -1.01471 -1.01171 -1.00776 -0.97702 -0.97023 -0.96646 -0.95596 -0.95426 -0.95038 -0.94596 -0.93273 -0.91040 -0.90527 -0.77666 -0.72085 -0.70650 -0.66526 -0.63353 -0.61956 -0.60631 -0.59158 -0.57902 -0.54836 -0.53555 -0.53334 -0.52675 -0.52530 -0.50445 -0.49474 -0.48889 -0.47223 -0.45779 -0.44708 -0.43868 -0.43322 -0.42884 -0.42379 -0.41724 -0.41159 -0.40594 -0.39116 -0.38806 -0.37967 -0.37447 -0.37290 -0.36545 -0.35609 -0.35501 -0.35167 -0.34689 -0.33797 -0.33605 -0.32931 -0.32742 -0.32062 -0.31781 -0.31655 -0.30878 -0.30389 -0.29487 -0.29253 -0.28958 -0.28150 -0.27351 -0.26864 -0.26669 -0.26125 -0.25015 -0.24381 -0.22968 -0.13616 -0.09560 -0.07992 -0.07464 -0.04160 -0.02444 -0.01631 -0.01131 -0.00488 0.00081 0.01730 0.02156 0.02816 0.03278 0.03795 0.04492 0.05684 0.06642 0.07033 0.08139 0.08625 0.09485 0.10100 0.10732 0.11964 0.12684 0.13153 0.13491 0.14227 0.15046 0.15534 0.16407 0.17429 0.19143 0.19534 0.20971 0.21411 0.22679 0.23554 0.27989 0.29241 0.30630 0.32241 0.33184 0.34502 0.34625 0.34843 0.35567 0.35862 0.37249 0.37722 0.38243 0.39055 0.39269 0.40628 0.41641 0.41684 0.42382 0.43978 0.44277 0.45242 0.45470 0.46847 0.48925 0.49900 0.50330 0.51225 0.52940 0.54203 0.55189 0.56476 0.57575 0.57858 0.58602 0.59816 0.60245 0.60940 0.61401 0.61780 0.63739 0.64345 0.65255 0.65924 0.67460 0.68210 0.68985 0.69541 0.70521 0.72362 0.73913 0.74430 0.74848 0.75484 0.76209 0.77709 0.78084 0.78618 0.78913 0.79846 0.81178 0.82561 0.82795 0.84143 0.84686 0.86004 0.87175 0.88115 0.88990 0.90748 0.91581 0.92854 0.95989 0.96564 0.97720 0.98524 1.00245 1.00875 1.01287 1.02329 1.04521 1.07570 1.08260 1.08669 1.09191 1.10168 1.12025 1.13715 1.16403 1.18478 1.18815 1.21968 1.26029 1.29576 1.31881 1.33535 1.37789 1.40252 1.44858 1.46509 1.48729 1.52550 1.55573 1.60626 1.64384 1.67401 1.71807 1.74461 1.77398 1.79130 1.82360 4.52001 4.56465 4.59227 4.59855 4.60995 4.62495 4.64250 4.66314 4.69029 6.07024 6.13522 6.15431 22.36488 22.52943 22.54770 22.59637 22.60836 22.63634 41.31297 41.36979 41.37570 41.38789 41.40508 41.42281 41.43893 41.45704 41.46224 41.47127 41.50595 41.52098 41.53157 41.54312 41.55116 166.40333 166.47527 166.48767 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 P P P O O O O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H H 1.465987 1.355875 1.454417 -0.540053 -0.527656 -0.629156 -0.437137 -0.435414 -0.422467 -0.626014 -0.739537 -0.652816 -0.696430 -0.657449 -0.752187 -0.638315 -0.559894 -0.592631 -0.128588 -0.172109 -0.019733 -0.190414 -0.229328 -0.155596 0.318242 0.309184 0.295001 0.341348 0.287069 0.267893 0.377437 0.385140 0.354431 0.415505 0.439191 0.409677 0.439164 0.410821 0.476542 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 P P P O O O O O O O O O O O O O O O C C C C C C 1.465987 1.355875 1.454417 -0.540053 -0.527656 -0.629156 -0.059699 -0.050274 -0.068036 -0.210510 -0.300346 -0.243140 -0.257266 -0.246628 -0.275646 -0.638315 -0.559894 -0.592631 0.189655 0.137075 0.275268 0.150934 0.057741 0.112297 0.00000 3.83376376e-01 2.63491761e+00 -3.19311638e-01 2.18338302e+02 -7.83828206e+00 1.79731337e+02 4.70228367e+00 -3.10942446e+00 1.56805170e+02 -4.3710 -0.0017 0.0011 0.0012 7.8243 13.6821 28.5878 32.7305 49.2198 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2144 32.5777 49.0992 66.6490 68.9157 88.3110 91.4963 102.0818 112.8216 122.7761 128.4832 133.8139 146.8667 157.6022 159.5037 177.7574 191.0328 202.5257 212.2594 212.7933 237.7910 243.9777 248.6903 270.2514 281.4512 294.4539 305.7602 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