Gaussian 09 GINC-KIMIK2029 CBGUSER 000237417 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 315.11466099999984 0 1 AuxInfo=1/0/N:21,22,13,16,12,19,18,14,15,17,20,11,9,10,8,3,4,5,6,7,2,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,20.1,22.4/rA:39P4OO1O1OOO1NNNN2CCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8;s12;s8;s9s11s14;s13;s3s10s14;s8s11;s2s16;s4s9s10;s9;s10;s12;s12;s13;s13;s16;s16;s18;s19;s19;s21;s21;s21;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12462.inp" -scrdir="/scratch/" chk=000237417.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237417 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 16 18 19 19 21 21 21 22 22 22 2 5 6 7 19 17 20 38 39 12 14 18 15 20 21 17 20 22 15 18 13 23 24 16 25 26 15 17 19 27 28 29 30 31 32 33 34 35 36 37 1.621 1.6509 1.6533 1.464 1.4685 1.2165 1.216 0.988 0.9884 1.474 1.4053 1.3889 1.3928 1.429 1.483 1.436 1.43 1.4896 1.3896 1.3733 1.5371 1.1138 1.1248 1.5297 1.1082 1.1111 1.4236 1.4448 1.5279 1.1105 1.1113 1.0832 1.1076 1.1075 1.107 1.1048 1.1048 1.1064 1.1038 1.1039 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 5 5 6 1 1 1 12 12 14 15 15 20 17 17 20 15 8 8 8 13 13 23 12 12 12 16 16 25 8 8 15 9 9 11 13 13 13 19 19 27 3 3 10 8 8 11 2 2 2 16 16 30 4 4 9 9 9 9 32 32 33 10 10 10 35 35 36 1 1 1 1 1 1 2 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 6 7 6 7 7 19 38 39 14 18 18 20 21 21 20 22 22 18 13 23 24 23 24 24 16 25 26 25 26 26 15 17 17 11 14 14 19 27 28 27 28 28 10 14 14 11 29 29 16 30 31 30 31 31 9 10 10 32 33 34 33 34 34 35 36 37 36 37 37 100.6962 102.3218 118.6736 99.7605 117.0091 115.4415 115.6007 117.8334 117.634 124.8865 128.249 106.7976 119.8463 120.2626 119.8897 126.2808 118.3566 115.3615 105.0206 110.8355 109.1982 108.5729 111.1491 110.001 106.9727 110.2723 110.4799 109.5689 110.3825 110.1859 105.8622 105.7007 130.3789 123.9111 128.9259 120.6127 110.4613 110.9999 110.9965 111.2399 109.48 108.8958 105.0398 120.5183 127.5128 111.9688 112.0166 124.2773 123.7026 102.0927 108.4406 109.7448 112.7815 112.5116 110.8349 120.729 121.8954 117.3755 110.1506 110.1819 110.2304 108.9686 108.952 108.315 109.958 110.3457 110.3764 108.9596 108.9169 108.2404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 7 2 6 7 2 5 7 1 1 1 14 14 14 18 18 18 12 12 18 18 12 12 14 14 20 20 21 21 15 15 21 21 15 15 15 20 20 20 20 20 22 22 17 17 22 22 17 17 17 20 20 20 18 18 15 15 8 8 8 23 23 23 24 24 24 12 12 12 25 25 25 26 26 26 8 8 17 17 8 8 15 15 13 13 13 27 27 27 28 28 28 1 1 1 1 1 1 1 1 1 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 2 2 5 5 5 6 6 6 19 19 19 12 12 12 12 12 12 14 14 14 14 18 18 18 18 15 15 15 15 20 20 20 20 21 21 21 21 21 21 17 17 17 17 20 20 20 20 22 22 22 22 22 22 15 15 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 38 38 38 39 39 39 16 30 31 13 23 24 13 23 24 15 17 15 17 11 29 11 29 11 14 11 14 4 10 4 10 32 33 34 32 33 34 3 14 3 14 4 9 4 9 35 36 37 35 36 37 9 14 8 29 16 25 26 16 25 26 16 25 26 19 27 28 19 27 28 19 27 28 9 11 9 11 3 10 3 10 2 30 31 2 30 31 2 30 31 50.7389 -51.8441 179.7932 150.5145 -104.8388 20.397 -128.9376 127.7452 1.4375 173.9945 -66.7385 54.4619 102.8526 -134.3759 -18.0748 -73.7725 48.999 165.3 -177.7166 3.3793 -0.4846 -179.3887 177.7181 -2.9389 0.6094 179.9524 -179.6972 0.172 -0.1322 179.737 -179.8697 0.0741 0.5636 -179.4925 179.3375 59.0876 -60.4022 -1.0977 -121.3476 119.1626 179.2844 -0.5822 -0.3261 179.8074 -179.8942 0.1626 -0.2736 179.7832 0.2423 -119.9776 120.4287 -179.4101 60.37 -59.2238 -179.9817 0.1385 -0.4632 -179.8107 178.7488 56.4532 -59.8048 57.1155 -65.1801 178.5619 -61.1721 176.5324 60.2743 178.4736 56.4728 -60.1025 -59.1735 178.8257 62.2504 57.3946 -64.6062 178.8186 -179.6719 0.2194 -0.6778 179.2135 -0.2969 179.5582 -179.0257 0.8294 169.3285 53.1702 -73.1042 -67.7911 176.0506 49.7763 46.5396 -69.6187 164.107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 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= 14535 NPrTT= 73665 LenC2= 11241 LenP2D= 34895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.43D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00199 0.00266 0.00286 0.00321 0.00334 0.00394 0.00534 0.00595 0.01018 0.01165 0.01256 0.01289 0.01469 0.01486 0.01693 0.01742 0.01890 0.03077 0.03703 0.03807 0.04303 0.04532 0.04779 0.04890 0.04898 0.05312 0.05321 0.05432 0.05554 0.07370 0.07424 0.07566 0.07621 0.07953 0.08099 0.09537 0.10770 0.11795 0.11978 0.12224 0.12830 0.13008 0.13335 0.14344 0.15468 0.15947 0.15978 0.16001 0.16004 0.16010 0.16056 0.16080 0.16266 0.18427 0.21506 0.21941 0.22124 0.22297 0.22886 0.23564 0.24849 0.24932 0.24942 0.25003 0.25033 0.25037 0.25265 0.25745 0.26473 0.28179 0.29048 0.29652 0.29784 0.31408 0.32217 0.32467 0.32559 0.32622 0.32832 0.32861 0.32926 0.32961 0.33029 0.33159 0.33162 0.33256 0.33275 0.33644 0.34152 0.34729 0.35590 0.35719 0.36258 0.37139 0.38366 0.39598 0.40477 0.41319 0.42325 0.43164 0.45707 0.46124 0.47687 0.48169 0.49365 0.49718 0.50010 0.67605 0.96055 0.97384 RFO step: Lambda=-4.59463643D-08. 1 2 3 0.00110471 0.00000104 0.00000000 0.00000089 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 3.21612 3.24375 3.28410 2.98558 2.82939 2.40508 2.38714 1.86984 1.87351 2.79433 2.65608 2.61702 2.61905 2.67364 2.79000 2.71697 2.69834 2.79960 2.62393 2.57074 2.91812 2.08901 2.08578 2.92205 2.09335 2.08917 2.65721 2.72219 2.88743 2.09045 2.09152 2.05517 2.08755 2.09101 2.07769 2.08377 2.08387 2.07793 2.08258 2.08295 1.74269 1.87049 1.99399 1.71587 2.09603 2.00567 2.10708 2.01966 1.98867 2.20773 2.22140 1.85346 2.09008 2.10269 2.09040 2.21860 2.05557 2.00901 1.80921 1.96679 1.87288 1.88840 1.93176 1.90831 1.89377 1.93002 1.91207 1.89005 1.92689 1.91778 1.88613 1.83648 2.29278 2.15370 2.20564 2.12673 1.95080 1.94031 1.92040 1.93126 1.89951 1.89680 1.87399 2.13032 2.21004 1.94281 1.97480 2.13799 2.17038 1.83976 1.89269 1.90481 1.96187 1.95114 1.91089 2.13504 2.11372 2.03442 1.87784 1.92008 1.92003 1.92529 1.92499 1.89576 1.87372 1.91970 1.92110 1.93198 1.92898 1.88865 0.79825 -0.98127 3.05881 -2.96798 -1.06280 1.12278 -1.72501 2.75934 0.51134 3.07497 -1.10371 0.97681 1.26776 -2.88456 -0.84434 -1.83163 0.29923 2.33945 -3.11396 0.05018 -0.00733 -3.12638 3.11247 -0.03464 0.00620 -3.14091 -3.12904 0.00546 0.00640 3.14090 3.13896 -0.00236 0.00348 -3.13785 3.14139 1.04348 -1.04429 -0.00636 -2.10426 2.09115 -3.14078 -0.00305 0.00465 -3.14080 -3.13993 0.00140 -0.00209 3.13924 -0.02071 -2.12399 2.07975 3.12426 1.02098 -1.05846 3.13234 -0.00277 -0.00219 -3.13816 3.13364 1.00596 -1.04737 1.03636 -1.09132 3.13853 -1.04884 3.10666 1.05333 3.10500 0.99939 -1.06869 -1.05924 3.11833 1.05025 1.01948 -1.08614 3.12897 -3.12899 0.00645 -0.00767 3.12778 -0.02414 3.12153 -3.13967 0.00600 3.12227 1.06375 -1.09351 -1.04303 -3.10155 1.02437 0.99263 -1.06588 3.06003 0.00006 0.00004 -0.00001 -0.00002 0.00005 0.00003 0.00005 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00004 -0.00005 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00009 0.00004 -0.00014 -0.00003 -0.00008 0.00003 -0.00002 -0.00001 0.00000 -0.00008 -0.00007 -0.00005 -0.00012 -0.00009 -0.00005 -0.00003 0.00014 0.00004 0.00008 -0.00002 -0.00050 -0.00056 -0.00054 -0.00045 -0.00050 -0.00049 -0.00003 0.00002 0.00005 -0.00014 0.00029 0.00030 0.00029 0.00027 0.00028 0.00027 0.00026 0.00027 0.00026 0.00030 0.00027 0.00024 0.00029 0.00026 0.00024 0.00026 0.00023 0.00021 -0.00003 -0.00008 -0.00016 -0.00021 0.00001 -0.00002 0.00018 0.00015 0.00004 0.00021 0.00000 0.00002 0.00019 -0.00002 0.00011 0.00028 0.00007 3.21627 3.24394 3.28424 2.98546 2.82967 2.40513 2.38719 1.86986 1.87350 2.79434 2.65605 2.61705 2.61902 2.67360 2.79001 2.71698 2.69834 2.79959 2.62398 2.57071 2.91810 2.08901 2.08579 2.92213 2.09336 2.08916 2.65721 2.72218 2.88735 2.09043 2.09151 2.05517 2.08755 2.09098 2.07769 2.08377 2.08387 2.07793 2.08257 2.08296 1.74274 1.87029 1.99405 1.71574 2.09592 2.00595 2.10664 2.01946 1.98879 2.20781 2.22136 1.85343 2.09006 2.10270 2.09041 2.21860 2.05554 2.00904 1.80914 1.96681 1.87289 1.88836 1.93175 1.90833 1.89377 1.93000 1.91207 1.89009 1.92689 1.91777 1.88611 1.83649 2.29279 2.15368 2.20557 2.12677 1.95082 1.94030 1.92036 1.93122 1.89956 1.89679 1.87404 2.13029 2.21008 1.94281 1.97486 2.13794 2.17037 1.83971 1.89257 1.90474 1.96188 1.95128 1.91095 2.13504 2.11372 2.03443 1.87782 1.92007 1.92003 1.92530 1.92502 1.89575 1.87371 1.91967 1.92112 1.93205 1.92895 1.88865 0.80021 -0.97915 3.06069 -2.96600 -1.06105 1.12471 -1.72565 2.75873 0.51081 3.07363 -1.10513 0.97535 1.26805 -2.88427 -0.84405 -1.83186 0.29900 2.33922 -3.11429 0.05000 -0.00722 -3.12612 3.11280 -0.03411 0.00609 -3.14082 -3.12889 0.00556 0.00649 3.14094 3.13883 -0.00239 0.00340 -3.13782 3.14137 1.04347 -1.04429 -0.00644 -2.10434 2.09110 -3.14090 -0.00314 0.00460 -3.14083 -3.13978 0.00144 -0.00201 3.13921 -0.02122 -2.12455 2.07921 3.12381 1.02048 -1.05894 3.13231 -0.00275 -0.00214 -3.13830 3.13393 1.00626 -1.04708 1.03663 -1.09105 3.13880 -1.04858 3.10693 1.05359 3.10530 0.99965 -1.06844 -1.05895 3.11859 1.05049 1.01974 -1.08590 3.12918 -3.12903 0.00637 -0.00783 3.12757 -0.02413 3.12151 -3.13949 0.00615 3.12231 1.06396 -1.09351 -1.04301 -3.10135 1.02435 0.99274 -1.06561 3.06010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000011 0.007460 0.001105 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.305331e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 16 16 18 19 19 21 21 21 22 22 22 2 5 6 7 19 17 20 38 39 12 14 18 15 20 21 17 20 22 15 18 13 23 24 16 25 26 15 17 19 27 28 29 30 31 32 33 34 35 36 37 1.7019 1.7165 1.7379 1.5799 1.4972 1.2727 1.2632 0.9895 0.9914 1.4787 1.4055 1.3849 1.3859 1.4148 1.4764 1.4378 1.4279 1.4815 1.3885 1.3604 1.5442 1.1055 1.1037 1.5463 1.1078 1.1055 1.4061 1.4405 1.528 1.1062 1.1068 1.0875 1.1047 1.1065 1.0995 1.1027 1.1027 1.0996 1.1021 1.1022 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 5 5 6 1 1 1 12 12 14 15 15 20 17 17 20 15 8 8 8 13 13 23 12 12 12 16 16 25 8 8 15 9 9 11 13 13 13 19 19 27 3 3 10 8 8 11 2 2 2 16 16 30 4 4 9 9 9 9 32 32 33 10 10 10 35 35 36 1 1 1 1 1 1 2 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 5 6 7 6 7 7 19 38 39 14 18 18 20 21 21 20 22 22 18 13 23 24 23 24 24 16 25 26 25 26 26 15 17 17 11 14 14 19 27 28 27 28 28 10 14 14 11 29 29 16 30 31 30 31 31 9 10 10 32 33 34 33 34 34 35 36 37 36 37 37 99.8486 107.1712 114.2474 98.3121 120.0937 114.9166 120.7267 115.718 113.9425 126.4934 127.277 106.1956 119.7529 120.475 119.7711 127.1165 117.7755 115.1077 103.6598 112.689 107.3079 108.1974 110.6817 109.3384 108.5048 110.5818 109.5533 108.2919 110.4028 109.8809 108.0671 105.2226 131.3669 123.3979 126.3737 121.8528 111.7725 111.1718 110.0307 110.653 108.834 108.6786 107.3715 122.0585 126.626 111.315 113.1477 122.4979 124.3535 105.4105 108.4433 109.1377 112.4066 111.7919 109.4858 122.329 121.1074 116.5636 107.5925 110.0127 110.0098 110.311 110.2939 108.6188 107.3562 109.9908 110.0712 110.6942 110.5227 108.2119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 7 2 6 7 2 5 7 1 1 1 14 14 14 18 18 18 12 12 18 18 12 12 14 14 20 20 21 21 15 15 21 21 15 15 15 20 20 20 20 20 22 22 17 17 22 22 17 17 17 20 20 20 18 18 15 15 8 8 8 23 23 23 24 24 24 12 12 12 25 25 25 26 26 26 8 8 17 17 8 8 15 15 13 13 13 27 27 27 28 28 1 1 1 1 1 1 1 1 1 2 2 2 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 2 2 5 5 5 6 6 6 19 19 19 12 12 12 12 12 12 14 14 14 14 18 18 18 18 15 15 15 15 20 20 20 20 21 21 21 21 21 21 17 17 17 17 20 20 20 20 22 22 22 22 22 22 15 15 18 18 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 38 38 38 39 39 39 16 30 31 13 23 24 13 23 24 15 17 15 17 11 29 11 29 11 14 11 14 4 10 4 10 32 33 34 32 33 34 3 14 3 14 4 9 4 9 35 36 37 35 36 37 9 14 8 29 16 25 26 16 25 26 16 25 26 19 27 28 19 27 28 19 27 28 9 11 9 11 3 10 3 10 2 30 31 2 30 31 2 30 45.7366 -56.2227 175.2567 -170.0526 -60.8937 64.3303 -98.8355 158.0986 29.2978 176.183 -63.2379 55.967 72.6375 -165.2734 -48.3771 -104.9446 17.1445 134.0409 -178.4168 2.8749 -0.4201 -179.1284 178.3311 -1.9847 0.3551 -179.9607 -179.281 0.313 0.3666 179.9605 179.8494 -0.1353 0.1994 -179.7853 179.9881 59.7872 -59.8333 -0.3644 -120.5654 119.8141 -179.9536 -0.1748 0.2667 -179.9545 -179.9045 0.0804 -0.1198 179.8651 -1.1869 -121.6959 119.1609 179.0071 58.4981 -60.6451 179.4699 -0.1587 -0.1257 -179.8031 179.5446 57.6373 -60.0102 59.379 -62.5283 179.8242 -60.0941 177.9986 60.3511 177.9036 57.2606 -61.2313 -60.69 178.667 60.1751 58.4119 -62.2311 179.277 -179.2781 0.3698 -0.4393 179.2086 -1.3829 178.8507 -179.8898 0.3437 178.893 60.9486 -62.6538 -59.7612 -177.7055 58.6921 56.8738 -61.0706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.11466099999984 AuxInfo=1/0/N:21,22,13,16,12,19,18,14,15,17,20,11,9,10,8,3,4,5,6,7,2,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,20.1,22.4/rA:39P4OO1O1OOO1NNNN2CCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8;s12;s8;s9s11s14;s13;s3s10s14;s8s11;s2s16;s4s9s10;s9;s10;s12;s12;s13;s13;s16;s16;s18;s19;s19;s21;s21;s21;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.621049 0.000000 8.100917 6.745527 0.000000 12.039058 10.781340 4.621077 0.000000 1.650868 2.519238 8.624103 12.143361 0.000000 1.653310 2.550512 7.764321 11.574852 2.526702 0.000000 1.463989 2.654896 9.207108 13.324191 2.657775 2.637476 0.000000 7.582885 6.127669 3.097742 5.417007 7.615440 7.714865 8.781986 0.000000 10.717180 9.399712 4.153759 2.301371 10.649272 10.497614 12.019672 3.581323 0.000000 9.991356 8.685810 2.305746 2.315362 10.269814 9.573817 11.210987 3.759849 2.442560 0.000000 9.423345 8.074801 4.699274 4.801239 9.156399 9.537401 10.692118 2.290248 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74217 1.22744 0.95197 1.02955 1.03344 0.09317 1.83502 1.83027 1.83093 0.16382 0.16554 0.16550 0.61809 0.56837 0.57299 0.20044 0.28419 0.25892 1.13232 0.85941 0.93163 0.96003 0.98427 1.31867 1.15113 0.23253 0.51141 0.43400 1.13241 0.85927 0.96648 0.84436 1.15540 1.21154 1.05473 0.32851 0.34657 0.34928 1.13242 0.85926 0.96893 0.83674 1.08255 1.25085 1.08706 0.25546 0.38124 0.37623 1.13221 0.85964 0.92552 0.93925 1.13232 1.17661 1.18304 0.43337 0.45656 0.46750 1.13222 0.85963 0.92598 0.93812 1.20068 1.04866 1.24157 0.49897 0.32136 0.53419 1.13253 0.85914 0.96006 0.97199 1.05535 1.19593 1.15497 0.34713 0.48744 0.43234 1.15923 0.83094 0.83249 0.71682 1.00464 0.98403 1.08688 0.12703 0.06496 0.34300 1.15915 0.83109 0.82033 0.71459 0.99383 0.96245 1.13757 0.11653 0.07204 0.36350 1.15926 0.83098 0.82658 0.72535 0.98682 0.96349 1.11418 0.11009 0.14298 0.37417 1.15981 0.83028 0.88596 0.77247 0.95230 1.02437 0.92778 0.07079 0.18229 0.29464 1.17430 0.81421 0.73012 0.68478 0.76967 0.97110 0.89704 0.03795 0.21193 0.12332 1.17427 0.81424 0.72504 0.61359 0.86247 0.92536 0.88105 0.06034 0.21014 0.12566 1.17414 0.81408 0.74418 0.36032 0.83934 0.89788 0.91332 -0.01704 -0.02405 0.19462 1.17427 0.81408 0.76345 0.32193 0.86272 0.87768 0.85024 0.02576 0.04076 0.18734 1.17425 0.81422 0.72297 0.62436 0.86003 0.93325 0.88141 0.04162 0.19783 0.11639 1.17441 0.81395 0.78979 0.16213 0.83351 0.91272 0.79526 0.07430 0.10740 0.13878 1.17439 0.81423 0.77753 0.43620 0.87384 0.87427 0.82175 0.12772 0.11636 0.19965 1.17442 0.81412 0.74636 0.64691 0.71500 0.98861 0.87921 0.00892 0.21122 0.10025 1.17439 0.81440 0.78720 0.14438 0.86264 0.84796 0.81603 0.08141 0.11149 0.14852 1.17424 0.81438 0.73408 0.71055 0.85863 0.90427 0.92562 0.15284 0.14523 0.19369 1.17424 0.81437 0.73363 0.70478 0.97609 0.74625 0.96424 0.19416 0.08283 0.21613 0.50982 0.26119 0.49646 0.22489 0.51389 0.26849 0.51032 0.26120 0.51008 0.26135 0.50847 0.27013 0.51205 0.21483 0.51161 0.24382 0.51080 0.23630 0.50080 0.23041 0.50862 0.24445 0.50866 0.24416 0.50163 0.23035 0.50828 0.24200 0.50809 0.24115 0.46253 0.12606 0.46253 0.12828 -1.9920 1.3358 1.8848 3.0504 -154.8866 -130.1686 -136.7757 3.8031 -22.7085 -2.0033 -14.2763 10.4417 3.8346 3.8031 -22.7085 -2.0033 142.0098 -40.9171 -13.2557 -10.4123 24.6604 162.9330 48.3093 6.3298 -2.7622 11.8495 -16642.1315 -1610.4178 -619.5915 540.8270 -1468.2058 95.2548 -95.7141 94.3435 -55.6138 -2490.5977 -2565.6163 -381.0344 111.4728 -60.9401 35.1262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.11466099999984 AuxInfo=1/0/N:21,22,13,16,12,19,18,14,15,17,20,11,9,10,8,3,4,5,6,7,2,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,20.1,22.4/rA:39P4OO1O1OOO1NNNN2CCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8;s12;s8;s9s11s14;s13;s3s10s14;s8s11;s2s16;s4s9s10;s9;s10;s12;s12;s13;s13;s16;s16;s18;s19;s19;s21;s21;s21;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.701895 0.000000 7.424148 6.132377 0.000000 11.682821 10.478870 4.717043 0.000000 1.716521 2.615770 7.849038 11.685890 0.000000 1.737873 2.768218 7.075490 11.218929 2.613265 0.000000 1.579901 2.756993 8.666762 13.081614 2.856947 2.798175 0.000000 7.808385 6.257073 3.128979 5.461025 7.869815 8.097679 9.008936 0.000000 10.666031 9.307027 4.202315 2.347130 10.572134 10.537754 12.030394 3.563871 0.000000 9.508036 8.260711 2.372648 2.344869 9.675066 9.091348 10.851639 3.754429 2.418159 0.000000 9.843882 8.358044 4.738277 4.815846 9.660815 10.117947 11.102679 2.291212 2.476162 4.121285 0.000000 6.567763 4.945851 3.183201 6.633502 6.806802 6.989997 7.669277 1.478696 4.951067 4.627119 3.717119 0.000000 5.304431 3.807368 3.343685 7.066621 5.395326 5.656211 6.562373 2.516476 5.586654 4.994401 4.582471 1.544202 0.000000 8.447567 6.996080 2.425375 4.093091 8.524013 8.459932 9.733910 1.405540 2.440284 2.376539 2.313795 2.575697 3.288668 0.000000 9.651318 8.216030 3.696370 3.588035 9.573040 9.697035 10.966241 2.233974 1.385940 2.742157 1.388526 3.677402 4.426789 1.406137 0.000000 4.037230 2.406713 4.249057 8.444643 4.439131 4.631988 5.144891 3.869394 7.070574 6.254799 6.022493 2.540545 1.546283 4.701207 5.908128 0.000000 8.295007 6.955067 1.272713 3.695359 8.526346 8.037477 9.594311 2.593612 2.930611 1.437757 3.684664 3.239263 3.642118 1.440523 2.506448 4.867378 0.000000 8.759770 7.217413 4.417204 5.743883 8.645573 9.183046 9.943636 1.384868 3.514597 4.521243 1.360377 2.566121 3.541193 2.231416 2.161202 4.869798 3.652555 0.000000 2.782468 1.497247 5.021855 9.132201 3.016400 3.304160 4.139417 5.051369 7.938646 6.985245 7.068136 3.900206 2.536193 5.709436 6.882105 1.527960 5.713895 6.015019 0.000000 10.634389 9.362998 3.710323 1.263219 10.652627 10.289305 12.012511 4.199513 1.414828 1.427899 3.739245 5.378765 5.861887 2.830347 2.422555 7.257928 2.565877 4.546916 8.019496 0.000000 11.949028 10.594304 5.678715 2.831574 11.739539 11.869637 13.326472 4.701111 1.476406 3.783034 2.962221 6.159598 6.829171 3.789609 2.485181 8.342757 4.406894 4.267529 9.203534 2.501181 0.000000 9.826143 8.723982 2.813278 2.721600 10.109808 9.167888 11.148046 5.059962 3.745429 1.481484 5.602737 5.699778 5.894301 3.750874 4.222317 6.967674 2.499430 5.953352 7.537107 2.455385 4.956512 0.000000 6.743175 5.076708 4.257298 7.504560 6.961073 7.417423 7.707295 2.093133 5.641803 5.613588 3.987477 1.105457 2.193712 3.418400 4.291331 2.789535 4.264949 2.666212 4.219826 6.242679 6.709285 6.743333 0.000000 6.683794 5.054352 2.743558 6.626066 7.177932 6.990448 7.696356 2.103376 5.198572 4.485200 4.326634 1.103749 2.175234 2.806096 4.054033 2.774074 3.078819 3.317732 4.178297 5.412108 6.499590 5.381137 1.792989 0.000000 5.508641 4.141002 4.147315 7.291291 5.255640 5.969297 6.818968 2.757377 5.653586 5.432156 4.417633 2.180985 1.107753 3.604004 4.477277 2.193719 4.201220 3.409543 2.798490 6.100606 6.748741 6.441369 2.545182 3.089951 0.000000 5.462301 4.132425 2.577287 6.393615 5.577102 5.465404 6.823268 2.755127 5.215541 4.265747 4.720884 2.162962 1.105541 3.028952 4.250268 2.185379 2.996461 3.929818 2.771326 5.255958 6.543709 5.010549 3.090039 2.489487 1.791355 0.000000 4.230281 2.620942 3.959713 8.466283 5.000511 4.656485 5.181261 4.151095 7.264279 6.178607 6.420588 2.763358 2.187807 4.846014 6.162338 1.106218 4.786942 5.301791 2.156317 7.307634 8.612889 6.743101 3.103319 2.537311 3.107750 2.539578 0.000000 4.248722 2.593912 5.130567 9.178096 4.599067 5.198913 5.137408 4.179344 7.605762 7.047625 6.228919 2.805229 2.196181 5.245711 6.344449 1.106785 5.634052 4.958858 2.154723 7.953185 8.792353 7.872663 2.598784 3.153936 2.544907 3.107233 1.783195 0.000000 8.774359 7.218433 5.301169 6.804757 8.607877 9.394453 9.869510 2.172325 4.534340 5.598448 2.168667 2.876718 3.823648 3.273320 3.216924 4.957694 4.660906 1.087549 6.125039 5.622832 5.126595 7.017313 2.544556 3.725363 3.548084 4.457696 5.482671 4.805967 0.000000 3.039097 2.123348 5.636701 9.372465 2.629515 3.709640 4.434637 5.253821 8.062468 7.364736 7.047671 4.262436 2.824808 5.970421 6.994348 2.200404 6.146358 6.023071 1.104684 8.263518 9.224253 8.020427 4.483193 4.779538 2.634635 3.154794 3.097482 2.532290 6.041657 0.000000 2.995300 2.133635 4.596728 8.691813 3.286098 2.881391 4.462327 5.243497 7.759262 6.548280 7.236928 4.239695 2.830139 5.635371 6.847018 2.194161 5.388475 6.324973 1.106513 7.659186 9.074242 6.921002 4.796862 4.392313 3.205218 2.611315 2.510937 3.092099 6.609064 1.805598 0.000000 12.632195 11.330149 6.102393 2.316840 12.439926 12.424124 14.036720 5.599143 2.090418 3.938174 4.031001 7.020813 7.625674 4.530699 3.367057 9.129974 4.863414 5.302670 9.927803 2.517686 1.099466 4.847496 7.651145 7.273249 7.594701 7.219625 9.345247 9.658699 6.199588 9.981115 9.698592 0.000000 11.869904 10.567836 6.145807 3.591101 11.505511 11.844554 13.278400 4.858372 2.123673 4.412056 2.942692 6.311400 6.834583 4.123529 2.791289 8.375094 4.892350 4.252586 9.140440 3.226522 1.102683 5.624230 6.801262 6.819126 6.576781 6.604331 8.780330 8.780891 5.000519 9.029163 9.053649 1.807318 0.000000 12.431004 10.992024 6.141637 3.585308 12.280094 12.460420 13.745627 4.852218 2.123678 4.407049 2.938913 6.313948 7.189644 4.123360 2.791577 8.662162 4.888329 4.246355 9.657068 3.222059 1.102739 5.616620 6.726774 6.619335 7.140870 7.034846 8.897544 9.008362 4.991631 9.705338 9.621221 1.807176 1.791197 0.000000 9.022218 7.966037 2.266385 3.800235 9.435130 8.305347 10.294029 5.053494 4.508193 2.091844 6.026214 5.407212 5.481310 3.911423 4.701817 6.366689 2.489596 6.138033 6.878041 3.364676 5.835239 1.099592 6.478099 4.963888 6.157169 4.550691 6.030193 7.323361 7.150025 7.467439 6.205370 5.842638 6.456267 6.454075 0.000000 10.123673 9.144972 3.583488 2.669357 10.279024 9.354439 11.510240 5.707621 4.055652 2.127354 6.070642 6.395136 6.399873 4.381006 4.699139 7.508658 3.235314 6.521555 7.904301 2.723397 5.110464 1.102053 7.457192 6.199675 6.824300 5.444496 7.380601 8.454550 7.590326 8.295499 7.207992 4.858627 5.657119 5.921951 1.811100 0.000000 10.747397 9.603451 3.560349 2.701069 11.112017 10.096022 12.016181 5.687510 4.066712 2.128514 6.064530 6.376762 6.754957 4.371801 4.698335 7.801302 3.220759 6.506056 8.469856 2.740554 5.126245 1.102249 7.367824 5.957530 7.348136 5.937875 7.492704 8.663836 7.570909 9.001218 7.883607 4.882643 5.945781 5.658890 1.809385 1.785711 0.000000 2.323697 3.534125 8.600608 12.318484 0.989475 2.829604 3.199974 8.736862 11.294173 10.363803 10.467238 7.726213 6.278328 9.327100 10.350100 5.388469 9.279541 9.501763 3.925349 11.332483 12.442578 10.731121 7.914919 8.100719 6.097506 6.377270 5.926987 5.584742 9.483462 3.508216 4.036955 13.106791 12.174011 13.031869 10.054982 10.823244 11.753134 0.000000 2.324121 3.301710 7.357583 11.612500 3.502293 0.991419 2.912426 8.628294 11.044368 9.446963 10.718995 7.480566 6.248871 8.943453 10.233049 5.161912 8.413121 9.781591 3.995662 10.711258 12.418934 9.407965 7.924854 7.344618 6.687755 6.018727 4.985275 5.736951 10.024400 4.556296 3.536861 12.940521 12.465787 12.994401 8.476318 9.630269 10.278227 3.666267 0.000000 0.5721705 0.0797206 0.0736880 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= 245 245 245 245 245 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 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= 14535 NPrTT= 73665 LenC2= 11313 LenP2D= 35053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.38D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 245 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1438.85619735891 -1438.48804386091 0.368153497995 -1439.29722772248 -0.809183861568 -1439.40828090870 -0.111053186223 -1439.53253070510 -0.124249796397 -1439.54898697958 -0.016456274474 -1439.55364190563 -0.004654926052 -1439.55386171469 -0.000219809066 -1439.55391786422 -0.000056149525 -1439.55391628500 0.000001579222 -1439.55391323069 0.000003054311 -1439.55391715670 -0.000003926019 -1439.55391711384 0.000000042866 -1439.55391719336 -0.000000079521 -1439.55391720139 -0.000000008032 -1439.55391720192 -0.000000000531 -1439.55391720195 -0.000000000032 -1439.55391720194 0.000000000009 -1439.55391720 18 1.434657005380e+03 -7.257703046041e+03 2.445271032347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.83699423e-01 5.25524538e-01 7.41543621e-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 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.058060236 0.003778869 0.049206511 0.019424062 0.004121745 -0.019437760 -0.056567013 -0.044768723 -0.033747482 0.056364122 -0.031544125 0.017209533 -0.003535208 0.032746468 0.024743509 0.005171690 -0.037890832 0.020432255 -0.116129392 -0.009307540 -0.071455742 0.006641696 -0.000047743 -0.001350374 -0.003434138 0.005212121 -0.000578421 0.005035124 0.002083173 0.002473142 -0.001660459 0.002622122 0.000349599 -0.001945995 -0.005343669 -0.008542050 0.002341557 -0.001986415 0.002065308 0.010751141 0.008858050 0.006255063 -0.015367216 -0.009549373 -0.008212887 0.000049656 -0.001135974 -0.000678480 0.045708476 0.037961515 0.027636357 0.014717608 -0.011564695 0.002939085 0.018130225 0.003633265 -0.010234223 -0.047097340 0.029464423 -0.013527564 0.002291008 -0.000022148 0.001161349 -0.000674483 -0.001525792 -0.000700539 0.000704157 -0.001034388 0.004887920 0.001192042 0.011413185 0.007368044 -0.000083334 0.001067463 -0.001681170 0.000767920 0.000471587 -0.002814391 0.000269350 0.000774588 0.003340466 0.000463261 0.000828328 0.004418902 -0.002368147 0.001312610 -0.000967536 0.001694302 -0.002189316 0.000009428 0.000221125 0.002500229 0.000159728 -0.006340824 -0.001077316 -0.002950929 -0.001006554 -0.000469866 -0.001207905 -0.001398960 -0.000609249 -0.000098088 0.000954266 0.007017993 0.001942373 0.000804852 0.001741563 -0.000025615 0.000168607 0.001539912 0.001242421 0.003075387 -0.000495972 0.000350100 0.002607195 0.001413926 0.000020065 0.116129392 0.020530926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1439.59249218577 -1439.59250175285 -0.000009567085 -1439.59250155009 0.000000202762 -1439.59250185099 -0.000000300899 -1439.59250188020 -0.000000029209 -1439.59250188940 -0.000000009200 -1439.59250188958 -0.000000000179 -1439.59250188955 0.000000000027 -1439.59250188961 -0.000000000056 -1439.59250189 9 1.433658385783e+03 -7.231506414444e+03 2.432752110482e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.540152 -18.813954 -18.813377 -18.810518 -18.765185 -18.754990 -18.749779 -14.090687 -14.072927 -14.066143 -14.018795 -10.046614 -10.029278 -9.991739 -9.986036 -9.969913 -9.966362 -9.962302 -9.936016 -9.928245 -9.920217 -9.917076 -6.508681 -4.725170 -4.725022 -4.724369 -1.006962 -0.992667 -0.971887 -0.959559 -0.953241 -0.950744 -0.901540 -0.899066 -0.865341 -0.841445 -0.751898 -0.733634 -0.692387 -0.676380 -0.657361 -0.629716 -0.610201 -0.596534 -0.588312 -0.555788 -0.551709 -0.534976 -0.515748 -0.493080 -0.486585 -0.469122 -0.457560 -0.454293 -0.442769 -0.426230 -0.420148 -0.415188 -0.412334 -0.410437 -0.408395 -0.387467 -0.383603 -0.376682 -0.371463 -0.360872 -0.358169 -0.355085 -0.351538 -0.350285 -0.349055 -0.339914 -0.334422 -0.320867 -0.310673 -0.308601 -0.296181 -0.289645 -0.273062 -0.262462 -0.257276 -0.255476 -0.254505 -0.243655 -0.238919 -0.221403 -0.205538 -0.081848 -0.076252 -0.034638 -0.021523 -0.004461 0.004610 0.041629 0.054499 0.060966 0.061544 0.066294 0.068184 0.074540 0.076530 0.083316 0.088340 0.096366 0.097969 0.106547 0.112195 0.118777 0.129363 0.138468 0.140643 0.147277 0.153143 0.164669 0.166073 0.170003 0.171779 0.174482 0.175888 0.185361 0.192036 0.202264 0.209575 0.213977 0.221657 0.228912 0.234966 0.236976 0.244684 0.249276 0.259535 0.264692 0.273119 0.276149 0.279700 0.286074 0.289701 0.306223 0.308868 0.318808 0.322620 0.334024 0.335797 0.346609 0.353598 0.362271 0.370857 0.376589 0.386403 0.395682 0.397268 0.407485 0.411857 0.416683 0.426606 0.434038 0.442226 0.451909 0.456355 0.466460 0.478043 0.495444 0.498534 0.508435 0.518992 0.528214 0.549057 0.564925 0.581912 0.589667 0.599751 0.609723 0.611458 0.626649 0.630173 0.649807 0.663346 0.665310 0.683730 0.719043 0.721057 0.729373 0.744679 0.751223 0.766369 0.771268 0.780260 0.799006 0.809086 0.813363 0.822658 0.827047 0.842749 0.845374 0.854931 0.865135 0.882833 0.888229 0.899925 0.929720 0.934465 0.945147 0.949759 0.961978 0.981478 0.995659 1.012194 1.025618 1.032857 1.043520 1.062179 1.067354 1.082902 1.110324 1.114491 1.124941 1.147701 1.155032 1.157560 1.166488 1.208125 1.236713 1.255748 1.269058 1.291538 1.333643 1.384570 1.413024 1.441422 1.460602 1.475633 1.529397 1.553166 1.673504 1.724714 1.742433 4.564361 4.588351 4.680353 6.121748 22.307863 22.387780 22.459913 22.474214 22.535556 22.550689 22.558302 22.587330 22.612319 22.644834 22.699730 31.460030 31.483099 31.494185 31.550199 41.357205 41.407568 41.460399 41.529151 41.545189 41.560993 166.463978 106.133745 29.117860 29.118029 29.117406 29.118775 29.117515 29.117503 22.044784 22.044922 22.045657 22.046826 15.959112 15.956680 15.952691 15.955035 15.959242 15.958108 15.951354 15.957076 15.956969 15.957436 15.957032 15.610284 14.677224 14.677986 14.675069 2.500869 2.101210 2.017697 2.471068 2.758639 2.705409 2.193291 2.862825 2.195139 2.018280 1.537728 1.711531 1.708607 1.629060 1.700801 1.891295 1.835404 1.965761 1.840593 1.594281 1.340957 1.489032 1.979704 1.705033 1.763727 1.518227 1.168294 1.042935 1.542281 1.278818 1.803526 1.723963 1.940939 1.176009 1.338065 1.570853 1.889796 2.027535 2.034845 1.592277 1.396951 1.313927 1.411603 1.486658 1.704927 2.047620 1.685002 1.906210 1.239475 2.236339 2.123072 1.745259 2.191361 2.249148 1.759959 2.260397 2.077153 2.287299 2.029962 2.444421 1.881829 2.055565 3.213709 2.216753 2.052678 2.538482 2.547178 2.018975 1.753075 1.935517 1.313249 1.926365 2.091634 1.613212 2.065147 1.587274 1.599493 1.562718 1.924468 1.391003 1.416308 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2.779781 2.740123 2.891235 2.990219 3.067565 2.905715 3.179150 4.470683 3.592746 3.906942 4.060165 4.366168 4.005868 4.741477 4.104492 5.186177 5.227746 5.241504 11.457085 11.468395 11.516936 25.393847 57.403273 57.401982 57.406255 57.402487 57.402213 57.393133 57.395259 57.400734 57.394036 57.374900 57.397624 80.073474 80.071485 80.072196 80.069442 105.858642 105.853887 105.850459 105.845124 105.844597 105.842436 431.329575 1.433658385783D+03 PT8763.400S 2018-01-10T03:37:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 P O O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.428178 -0.515412 -0.248551 -0.230745 -0.706028 -0.701380 -0.596884 -0.150017 -0.171072 -0.233898 -0.100680 -0.414410 -0.392162 0.103215 0.081767 -0.366334 0.197755 -0.215942 -0.285017 0.211596 -0.613543 -0.606723 0.228985 0.278651 0.217620 0.228487 0.228565 0.221400 0.273124 0.244568 0.252890 0.268788 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AuxInfo=1/0/N:21,22,13,16,12,19,18,14,15,17,20,11,9,10,8,3,4,5,6,7,2,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,20.1,22.4/rA:39P4OO1O1OOO1NNNN2CCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8;s12;s8;s9s11s14;s13;s3s10s14;s8s11;s2s16;s4s9s10;s9;s10;s12;s12;s13;s13;s16;s16;s18;s19;s19;s21;s21;s21;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000237417 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H17N4O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.11466099999984 0 1 AuxInfo=1/0/N:21,22,13,16,12,19,18,14,15,17,20,11,9,10,8,3,4,5,6,7,2,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,20.1,22.4/rA:39P4OO1O1OOO1NNNN2CCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8;s12;s8;s9s11s14;s13;s3s10s14;s8s11;s2s16;s4s9s10;s9;s10;s12;s12;s13;s13;s16;s16;s18;s19;s19;s21;s21;s21;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13637.inp" -scrdir="/scratch/" chk=000237417-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 000237417 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 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000117 0.000040 0.113213 0.027614 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.285328e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1925.5034596480 262 608 262 87 87 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 0 315.11466099999984 AuxInfo=1/0/N:21,22,13,16,12,19,18,14,15,17,20,11,9,10,8,3,4,5,6,7,2,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,20.1,22.4/rA:39P4OO1O1OOO1NNNN2CCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8;s12;s8;s9s11s14;s13;s3s10s14;s8s11;s2s16;s4s9s10;s9;s10;s12;s12;s13;s13;s16;s16;s18;s19;s19;s21;s21;s21;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.701895 0.000000 7.424148 6.132377 0.000000 11.682821 10.478870 4.717044 0.000000 1.716520 2.615770 7.849037 11.685890 0.000000 1.737873 2.768218 7.075490 11.218930 2.613264 0.000000 1.579901 2.756993 8.666762 13.081615 2.856947 2.798175 0.000000 7.808385 6.257074 3.128979 5.461024 7.869815 8.097679 9.008937 0.000000 10.666030 9.307027 4.202316 2.347130 10.572134 10.537754 12.030394 3.563870 0.000000 9.508035 8.260711 2.372648 2.344870 9.675065 9.091348 10.851639 3.754429 2.418159 0.000000 9.843882 8.358044 4.738277 4.815846 9.660815 10.117947 11.102679 2.291211 2.476162 4.121286 0.000000 6.567763 4.945852 3.183201 6.633501 6.806802 6.989997 7.669277 1.478696 4.951066 4.627119 3.717119 0.000000 5.304430 3.807368 3.343685 7.066621 5.395325 5.656210 6.562373 2.516477 5.586654 4.994401 4.582471 1.544202 0.000000 8.447567 6.996080 2.425375 4.093092 8.524013 8.459932 9.733911 1.405539 2.440284 2.376539 2.313794 2.575696 3.288669 0.000000 9.651318 8.216030 3.696370 3.588035 9.573039 9.697035 10.966240 2.233973 1.385940 2.742157 1.388527 3.677401 4.426789 1.406136 0.000000 4.037230 2.406714 4.249057 8.444643 4.439131 4.631988 5.144892 3.869394 7.070573 6.254798 6.022492 2.540545 1.546282 4.701207 5.908127 0.000000 8.295007 6.955068 1.272713 3.695360 8.526346 8.037477 9.594311 2.593611 2.930611 1.437757 3.684664 3.239262 3.642119 1.440523 2.506447 4.867377 0.000000 8.759769 7.217413 4.417204 5.743884 8.645573 9.183046 9.943636 1.384867 3.514597 4.521243 1.360377 2.566120 3.541193 2.231416 2.161202 4.869797 3.652554 0.000000 2.782468 1.497248 5.021855 9.132201 3.016399 3.304160 4.139418 5.051370 7.938646 6.985245 7.068136 3.900207 2.536193 5.709436 6.882105 1.527961 5.713895 6.015019 0.000000 10.634389 9.362998 3.710323 1.263219 10.652627 10.289306 12.012511 4.199512 1.414829 1.427899 3.739246 5.378764 5.861888 2.830348 2.422555 7.257927 2.565877 4.546916 8.019496 0.000000 11.949028 10.594304 5.678714 2.831573 11.739539 11.869637 13.326472 4.701110 1.476405 3.783034 2.962221 6.159597 6.829171 3.789609 2.485181 8.342756 4.406894 4.267529 9.203534 2.501181 0.000000 9.826143 8.723982 2.813278 2.721601 10.109807 9.167888 11.148046 5.059961 3.745429 1.481484 5.602737 5.699777 5.894301 3.750874 4.222317 6.967674 2.499430 5.953352 7.537107 2.455384 4.956511 0.000000 6.743175 5.076709 4.257298 7.504561 6.961074 7.417424 7.707296 2.093133 5.641803 5.613588 3.987477 1.105458 2.193713 3.418400 4.291330 2.789535 4.264949 2.666212 4.219826 6.242679 6.709284 6.743333 0.000000 6.683794 5.054353 2.743558 6.626066 7.177932 6.990449 7.696357 2.103377 5.198572 4.485200 4.326634 1.103750 2.175235 2.806096 4.054033 2.774074 3.078819 3.317732 4.178297 5.412108 6.499589 5.381137 1.792990 0.000000 5.508641 4.141003 4.147315 7.291290 5.255641 5.969297 6.818969 2.757377 5.653585 5.432156 4.417633 2.180985 1.107754 3.604003 4.477276 2.193719 4.201219 3.409543 2.798490 6.100606 6.748740 6.441368 2.545183 3.089952 0.000000 5.462302 4.132425 2.577287 6.393615 5.577102 5.465404 6.823269 2.755127 5.215541 4.265747 4.720884 2.162963 1.105542 3.028952 4.250268 2.185379 2.996460 3.929818 2.771327 5.255958 6.543708 5.010549 3.090040 2.489488 1.791355 0.000000 4.230281 2.620943 3.959713 8.466284 5.000511 4.656485 5.181261 4.151096 7.264279 6.178607 6.420589 2.763359 2.187807 4.846014 6.162338 1.106219 4.786942 5.301791 2.156317 7.307634 8.612889 6.743101 3.103320 2.537312 3.107751 2.539579 0.000000 4.248722 2.593913 5.130567 9.178096 4.599067 5.198913 5.137408 4.179345 7.605763 7.047626 6.228919 2.805230 2.196181 5.245712 6.344449 1.106785 5.634053 4.958858 2.154723 7.953186 8.792353 7.872664 2.598784 3.153936 2.544908 3.107234 1.783196 0.000000 8.774359 7.218434 5.301169 6.804757 8.607877 9.394454 9.869511 2.172325 4.534340 5.598448 2.168667 2.876718 3.823649 3.273320 3.216924 4.957694 4.660906 1.087549 6.125039 5.622832 5.126595 7.017313 2.544556 3.725363 3.548084 4.457697 5.482672 4.805968 0.000000 3.039097 2.123349 5.636701 9.372465 2.629514 3.709640 4.434637 5.253822 8.062467 7.364736 7.047671 4.262436 2.824808 5.970420 6.994348 2.200404 6.146357 6.023071 1.104684 8.263518 9.224253 8.020427 4.483194 4.779539 2.634635 3.154794 3.097483 2.532291 6.041658 0.000000 2.995300 2.133635 4.596728 8.691814 3.286098 2.881391 4.462327 5.243497 7.759261 6.548279 7.236928 4.239695 2.830138 5.635371 6.847017 2.194160 5.388474 6.324973 1.106513 7.659186 9.074242 6.921002 4.796862 4.392313 3.205218 2.611314 2.510937 3.092099 6.609065 1.805598 0.000000 12.632195 11.330149 6.102393 2.316839 12.439926 12.424125 14.036720 5.599142 2.090418 3.938175 4.031001 7.020812 7.625675 4.530699 3.367058 9.129973 4.863414 5.302671 9.927804 2.517686 1.099467 4.847496 7.651145 7.273249 7.594700 7.219625 9.345248 9.658700 6.199588 9.981115 9.698592 0.000000 11.869904 10.567836 6.145808 3.591101 11.505511 11.844554 13.278401 4.858372 2.123673 4.412057 2.942693 6.311399 6.834583 4.123529 2.791290 8.375093 4.892350 4.252587 9.140440 3.226523 1.102683 5.624231 6.801263 6.819126 6.576781 6.604331 8.780330 8.780891 5.000518 9.029163 9.053649 1.807318 0.000000 12.431004 10.992024 6.141637 3.585308 12.280094 12.460420 13.745628 4.852218 2.123678 4.407050 2.938914 6.313947 7.189644 4.123360 2.791578 8.662161 4.888328 4.246356 9.657068 3.222059 1.102738 5.616620 6.726774 6.619335 7.140869 7.034846 8.897544 9.008363 4.991630 9.705338 9.621221 1.807175 1.791197 0.000000 9.022218 7.966037 2.266385 3.800235 9.435130 8.305348 10.294030 5.053493 4.508193 2.091843 6.026213 5.407211 5.481310 3.911424 4.701816 6.366689 2.489596 6.138033 6.878041 3.364675 5.835238 1.099591 6.478099 4.963888 6.157169 4.550690 6.030193 7.323362 7.150025 7.467439 6.205370 5.842638 6.456266 6.454074 0.000000 10.123672 9.144972 3.583488 2.669358 10.279023 9.354440 11.510240 5.707621 4.055652 2.127354 6.070642 6.395135 6.399873 4.381006 4.699138 7.508657 3.235314 6.521554 7.904301 2.723396 5.110463 1.102053 7.457193 6.199675 6.824300 5.444496 7.380601 8.454550 7.590326 8.295498 7.207992 4.858627 5.657119 5.921951 1.811099 0.000000 10.747398 9.603452 3.560349 2.701069 11.112017 10.096022 12.016182 5.687510 4.066712 2.128514 6.064530 6.376762 6.754957 4.371802 4.698334 7.801302 3.220759 6.506056 8.469856 2.740554 5.126244 1.102249 7.367825 5.957530 7.348136 5.937875 7.492705 8.663836 7.570909 9.001218 7.883608 4.882643 5.945781 5.658889 1.809384 1.785711 0.000000 2.323696 3.534125 8.600608 12.318485 0.989476 2.829603 3.199973 8.736863 11.294173 10.363803 10.467238 7.726213 6.278328 9.327100 10.350100 5.388469 9.279541 9.501762 3.925349 11.332483 12.442578 10.731121 7.914920 8.100719 6.097507 6.377270 5.926987 5.584742 9.483463 3.508216 4.036955 13.106791 12.174011 13.031869 10.054983 10.823243 11.753134 0.000000 2.324121 3.301710 7.357583 11.612501 3.502292 0.991419 2.912426 8.628295 11.044368 9.446962 10.718995 7.480566 6.248871 8.943453 10.233049 5.161913 8.413121 9.781591 3.995662 10.711258 12.418933 9.407965 7.924855 7.344618 6.687756 6.018727 4.985275 5.736951 10.024401 4.556296 3.536861 12.940521 12.465787 12.994401 8.476318 9.630268 10.278227 3.666267 0.000000 C11H17N4O6P 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 0 315.11466099999984 AuxInfo=1/0/N:21,22,13,16,12,19,18,14,15,17,20,11,9,10,8,3,4,5,6,7,2,1/E:(18,19)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,16.1,17.1,20.1,22.4/rA:39P4OO1O1OOO1NNNN2CCC3C3CC3C3CC3CCHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;;;;;s8;s12;s8;s9s11s14;s13;s3s10s14;s8s11;s2s16;s4s9s10;s9;s10;s12;s12;s13;s13;s16;s16;s18;s19;s19;s21;s21;s21;s22;s22;s22;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5721706 0.0797206 0.0736880 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= 14535 NPrTT= 73665 LenC2= 11313 LenP2D= 35053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.38D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 245 245 245 245 245 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1438.86395070994 -1438.17171554761 0.692235162336 -1439.19484462815 -1.023129080544 -1439.25427503583 -0.059430407677 -1439.56019243060 -0.305917394773 -1439.57914528017 -0.018952849571 -1439.59169134905 -0.012546068880 -1439.59227031466 -0.000578965606 -1439.59253054540 -0.000260230747 -1439.59254269201 -0.000012146607 -1439.59252617602 0.000016515995 -1439.59252387397 0.000002302050 -1439.59252692665 -0.000003052678 -1439.59252691126 0.000000015382 -1439.59252697483 -0.000000063565 -1439.59252698918 -0.000000014356 -1439.59252698965 -0.000000000461 -1439.59252698965 -0.000000000001 -1439.59252698966 -0.000000000013 -1439.59252699 19 1.433658254695e+03 -7.231506095727e+03 2.432751854394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629151. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 3.95D+02 9.51D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 2.72D+02 2.67D+00. 117 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 5.48D-01 6.46D-02. 117 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 3.37D-04 1.62D-03. 85 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 6.61D-08 2.51D-05. 16 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 8.30D-12 3.25D-07. 2 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.66D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 571 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.245 -3.668 199.544 -27.683 -4.923 130.786 418.634 0.422 389.325 -90.812 -18.935 242.461 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3295.300S 2018-01-10T03:51:04.000+01:00 -76.54015 -18.81396 -18.81336 -18.81052 -18.76518 -18.75500 -18.74978 -14.09069 -14.07294 -14.06615 -14.01879 -10.04662 -10.02929 -9.99174 -9.98603 -9.96991 -9.96637 -9.96230 -9.93602 -9.92825 -9.92023 -9.91708 -6.50868 -4.72517 -4.72502 -4.72437 -1.00696 -0.99267 -0.97189 -0.95956 -0.95324 -0.95075 -0.90154 -0.89906 -0.86535 -0.84144 -0.75190 -0.73364 -0.69239 -0.67638 -0.65736 -0.62972 -0.61020 -0.59654 -0.58831 -0.55579 -0.55171 -0.53498 -0.51575 -0.49308 -0.48659 -0.46912 -0.45757 -0.45430 -0.44277 -0.42623 -0.42015 -0.41519 -0.41234 -0.41044 -0.40840 -0.38747 -0.38360 -0.37669 -0.37146 -0.36087 -0.35817 -0.35509 -0.35154 -0.35029 -0.34906 -0.33991 -0.33442 -0.32086 -0.31068 -0.30860 -0.29618 -0.28965 -0.27306 -0.26246 -0.25728 -0.25547 -0.25450 -0.24366 -0.23892 -0.22141 -0.20554 -0.08185 -0.07625 -0.03464 -0.02152 -0.00446 0.00461 0.04162 0.05450 0.06095 0.06154 0.06629 0.06818 0.07454 0.07653 0.08332 0.08834 0.09636 0.09797 0.10655 0.11219 0.11876 0.12935 0.13848 0.14064 0.14727 0.15315 0.16467 0.16609 0.16998 0.17175 0.17445 0.17586 0.18539 0.19203 0.20223 0.20957 0.21399 0.22168 0.22890 0.23494 0.23696 0.24469 0.24927 0.25956 0.26471 0.27311 0.27615 0.27969 0.28599 0.28969 0.30622 0.30887 0.31878 0.32260 0.33404 0.33581 0.34661 0.35361 0.36227 0.37088 0.37653 0.38641 0.39569 0.39726 0.40750 0.41190 0.41667 0.42661 0.43404 0.44221 0.45191 0.45636 0.46647 0.47804 0.49544 0.49853 0.50839 0.51899 0.52821 0.54905 0.56493 0.58192 0.58966 0.59974 0.60972 0.61145 0.62664 0.63016 0.64982 0.66334 0.66532 0.68374 0.71904 0.72105 0.72937 0.74466 0.75122 0.76641 0.77129 0.78026 0.79899 0.80909 0.81339 0.82266 0.82705 0.84275 0.84537 0.85492 0.86514 0.88283 0.88822 0.89991 0.92972 0.93446 0.94514 0.94975 0.96200 0.98148 0.99567 1.01219 1.02561 1.03283 1.04350 1.06217 1.06736 1.08290 1.11033 1.11448 1.12494 1.14770 1.15503 1.15754 1.16648 1.20811 1.23671 1.25573 1.26904 1.29153 1.33364 1.38458 1.41299 1.44140 1.46062 1.47565 1.52941 1.55320 1.67351 1.72468 1.74243 4.56439 4.58831 4.68035 6.12173 22.30786 22.38778 22.45990 22.47421 22.53555 22.55068 22.55830 22.58732 22.61231 22.64482 22.69973 31.46002 31.48310 31.49418 31.55020 41.35721 41.40757 41.46040 41.52915 41.54519 41.56098 166.46398 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 O O O O O O N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.385408 -0.520338 -0.285524 -0.266427 -0.686573 -0.675082 -0.584717 -0.149969 -0.147724 -0.225876 -0.089707 -0.380026 -0.386937 0.144963 0.062841 -0.362188 0.191918 -0.215921 -0.271863 0.209821 -0.610012 -0.602145 0.213322 0.257452 0.208543 0.256440 0.227770 0.217207 0.268825 0.242343 0.235271 0.270840 0.248046 0.248761 0.266923 0.251576 0.252028 0.404526 0.396207 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 P O O O O O O N N N N C C C C C C C C C C C 1.385408 -0.520338 -0.285524 -0.266427 -0.282048 -0.278875 -0.584717 -0.149969 -0.147724 -0.225876 -0.089707 0.090748 0.078046 0.144963 0.062841 0.082788 0.191918 0.052903 0.205751 0.209821 0.157635 0.168382 0.00000 -1.54582312e-02 -3.03838266e-01 5.40335174e-01 2.49244703e+02 -3.66822899e+00 1.99544052e+02 -2.76828982e+01 -4.92256640e+00 1.30786471e+02 0.0004 0.0007 0.0012 0.8167 2.4276 5.6533 14.3161 16.8176 25.0175 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 13.1465 16.7868 24.9881 39.7773 65.2998 77.3243 80.5882 92.0440 102.3231 110.8297 118.0740 132.5360 139.6712 140.8575 158.5862 169.3843 200.2793 229.0507 242.9923 286.0783 288.7578 293.7472 317.6015 323.2757 348.8311 350.9736 375.2636 377.0328 381.5222 397.7148 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