Gaussian 09 GINC-KIMIK2077 CBGUSER 000096622 EM64L-G09RevD.01 29-Jun-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 232.10609999999986 0 1 AuxInfo=1/0/N:11,14,13,9,16,12,10,17,15,8,7,3,2,5,6,4,1/CRV:2.3,5.3,8.3,9.3,15.1,16.1/rA:29OOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s5s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20783.inp" -scrdir="/scratch/" chk=000096622.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 000096622 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 10 12 9 25 13 28 15 16 29 17 10 14 15 15 17 27 11 12 18 11 19 20 21 13 22 23 24 16 26 17 1.4346 1.4407 1.4259 0.9725 1.4184 0.9724 1.2329 1.3763 0.9728 1.2277 1.4336 1.3891 1.4129 1.4007 1.3868 1.0162 1.5112 1.5223 1.094 1.5201 1.0966 1.0966 1.0945 1.5232 1.0958 1.0924 1.0952 1.3358 1.0787 1.482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 13 16 10 10 14 15 15 17 2 2 2 11 11 12 1 1 1 7 7 11 9 9 9 10 10 20 1 1 1 9 9 13 3 3 3 12 12 23 7 7 16 4 4 7 5 5 14 6 6 8 1 2 3 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 25 28 29 14 15 15 17 27 27 11 12 18 12 18 18 7 11 19 11 19 19 10 20 21 20 21 21 9 13 22 13 22 22 12 23 24 23 24 24 16 26 26 7 8 8 14 17 17 8 16 16 109.2926 107.3918 107.1164 107.6116 119.8325 119.8267 120.3408 126.9 116.4569 116.643 109.6926 109.8974 107.5352 103.0873 113.3658 113.2104 109.328 107.3384 107.0711 112.8161 110.0141 110.0738 102.4901 109.6592 114.1749 111.0653 111.5286 107.8969 106.2535 107.9073 106.9443 112.9004 112.3271 110.1574 108.8431 108.8436 108.0056 112.9422 110.0082 108.0762 124.0006 117.8094 118.1884 123.8103 121.0907 115.099 123.3299 117.5289 119.1412 124.0571 121.4245 114.5184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 25 25 25 28 28 28 29 29 14 14 14 15 15 15 10 10 15 15 10 10 14 14 17 17 27 27 15 15 27 27 2 2 2 12 12 12 18 18 18 2 2 2 11 11 11 18 18 18 1 1 1 7 7 7 19 19 19 1 1 1 9 9 9 22 22 22 7 7 26 26 5 5 14 14 1 1 1 1 1 1 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 16 16 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 7 11 19 9 13 22 11 12 18 12 23 24 14 17 1 11 19 1 11 19 16 26 16 26 4 8 4 8 4 7 4 7 6 16 6 16 10 20 21 10 20 21 10 20 21 1 13 22 1 13 22 1 13 22 9 20 21 9 20 21 9 20 21 3 23 24 3 23 24 3 23 24 5 17 5 17 6 8 6 8 -131.6644 -8.9808 109.1843 -12.7424 108.6013 -132.9073 63.6505 176.3136 -60.0501 179.128 -57.3904 59.717 179.9604 0.0245 32.8875 -86.4648 150.2 -147.1072 93.5405 -29.7947 179.9668 -0.4968 -0.0385 179.4979 0.0292 -179.9812 -179.9655 0.0241 -179.9812 0.0289 -0.0331 179.9769 179.8838 -0.063 -0.0642 179.989 83.6323 -158.3291 -37.1267 -33.3889 84.6497 -154.1479 -156.1543 -38.1157 83.0867 -87.6667 154.2448 28.9429 29.2096 -88.8789 145.8192 152.0787 33.9902 -91.3117 26.8747 -90.163 149.4422 147.3724 30.3347 -90.0601 -89.3255 153.6368 33.242 62.4117 -58.5887 -179.4331 179.5282 58.5278 -62.3166 -54.0039 -175.0043 64.1513 -179.9339 0.0011 0.5313 -179.5338 0.0365 179.9848 -179.9022 0.0461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7245 LenP2D= 24291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.55D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00363 0.00603 0.01011 0.01109 0.01380 0.01456 0.01523 0.01641 0.01768 0.01883 0.02012 0.02122 0.02474 0.03021 0.03204 0.03675 0.04081 0.04334 0.05153 0.05418 0.05513 0.05757 0.06086 0.06217 0.06672 0.07113 0.07332 0.07744 0.08202 0.08952 0.11232 0.11737 0.13494 0.15405 0.15743 0.15990 0.16015 0.16078 0.16749 0.17374 0.18867 0.21547 0.21761 0.22568 0.24252 0.24862 0.25033 0.25099 0.25430 0.27129 0.29052 0.30082 0.30486 0.31004 0.33346 0.34020 0.34074 0.34107 0.34209 0.34280 0.34431 0.34784 0.35093 0.36630 0.38464 0.40526 0.41755 0.43016 0.43081 0.43991 0.45004 0.46845 0.47865 0.49399 0.52467 0.52878 0.53005 0.56342 0.85726 0.90572 RFO step: Lambda=-2.36448014D-08. 1 2 0.00056755 0.00000015 0.00000182 0.00000182 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 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 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 2.73555 2.81326 2.77307 1.87157 2.76936 1.87073 2.39428 2.63240 1.88987 2.40827 2.86202 2.64956 2.65219 2.66717 2.66016 1.93678 2.92906 2.91096 2.09808 2.94017 2.08223 2.08657 2.08086 2.90349 2.08062 2.10154 2.09973 2.59693 2.06880 2.76920 1.91277 1.90926 1.91810 1.86190 2.11802 2.01089 2.15364 2.21526 2.01669 2.05124 1.97214 1.85231 1.92662 1.80288 1.94570 1.95948 1.90513 1.87386 1.90013 1.95978 1.85910 1.96490 1.82007 1.93018 1.97368 1.92249 1.93917 1.87858 1.82146 1.95664 1.84106 1.96158 1.94925 1.92809 1.86601 1.93550 1.94304 1.93496 1.88840 1.89564 2.09724 2.03295 2.15291 2.14905 2.14176 1.99236 2.13989 2.03008 2.11314 2.14985 2.13904 1.99428 -1.96863 0.15991 2.29171 -0.47180 1.65572 -2.52816 0.99099 2.95464 -1.20111 3.10793 -1.06394 1.04882 -3.10455 0.02466 0.14648 -1.92934 2.19541 -2.95831 1.24906 -0.90938 -3.13406 -0.00604 -0.03235 3.09566 -0.03153 3.11722 -3.13547 0.01328 -3.12605 0.00842 0.01430 -3.13442 3.13617 -0.01028 -0.00416 3.13258 1.50859 -2.70841 -0.60021 -0.48511 1.58108 -2.59391 -2.59281 -0.52662 1.58158 -1.49475 2.66417 0.48581 0.58381 -1.54046 2.56436 2.68212 0.55785 -1.62051 0.21329 -1.85815 2.34497 2.30737 0.23593 -1.84414 -1.87767 2.33408 0.25401 0.94568 -1.16598 3.04022 2.99098 0.87933 -1.19766 -1.10225 3.06928 0.99229 -3.12502 0.02953 0.03112 -3.09751 -0.00193 -3.13870 3.12748 -0.00929 0.00000 -0.00001 0.00000 0.00000 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-0.00066 -0.00069 0.00050 0.00053 0.00056 0.00011 0.00013 0.00011 0.00004 0.00014 0.00009 0.00000 0.00001 0.00025 0.00021 0.00030 -0.00003 -0.00006 0.00002 -0.00032 -0.00046 -0.00003 -0.00016 0.00009 0.00021 -0.00019 -0.00007 0.00031 0.00019 0.00023 0.00010 0.00021 -0.00019 0.00030 -0.00010 -0.00023 -0.00025 -0.00018 -0.00025 -0.00028 -0.00021 -0.00022 -0.00024 -0.00017 -0.00013 -0.00012 -0.00013 -0.00013 -0.00011 -0.00013 -0.00015 -0.00013 -0.00014 0.00055 0.00055 0.00054 0.00055 0.00055 0.00054 0.00049 0.00049 0.00047 -0.00013 -0.00018 -0.00017 -0.00010 -0.00015 -0.00014 -0.00015 -0.00020 -0.00019 0.00004 0.00003 0.00018 0.00017 -0.00034 0.00006 -0.00033 0.00007 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00007 0.00000 0.00007 -0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00007 0.00010 -0.00002 0.00003 -0.00002 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-0.00026 -0.00005 -0.00006 0.00015 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00006 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00008 0.00003 0.00000 -0.00002 -0.00006 0.00007 0.00000 -0.00001 0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00003 -0.00006 -0.00002 0.00000 -0.00006 0.00009 0.00004 0.00000 -0.00002 0.00001 -0.00004 -0.00001 0.00006 0.00006 -0.00001 -0.00004 -0.00005 -0.00003 0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00068 -0.00064 -0.00066 0.00045 0.00039 0.00046 0.00070 0.00069 0.00073 -0.00057 -0.00059 -0.00055 -0.00032 -0.00010 0.00050 0.00048 0.00052 -0.00002 -0.00004 0.00000 -0.00057 -0.00062 0.00000 -0.00005 0.00019 0.00033 -0.00034 -0.00020 0.00061 0.00046 0.00022 0.00007 0.00014 -0.00047 0.00053 -0.00008 -0.00032 -0.00043 -0.00039 -0.00030 -0.00041 -0.00038 -0.00033 -0.00044 -0.00040 -0.00002 0.00002 -0.00001 -0.00007 -0.00002 -0.00006 -0.00007 -0.00002 -0.00005 0.00058 0.00066 0.00059 0.00061 0.00069 0.00062 0.00057 0.00065 0.00058 0.00024 0.00024 0.00022 0.00020 0.00019 0.00018 0.00019 0.00019 0.00017 0.00022 -0.00001 0.00027 0.00004 -0.00060 0.00001 -0.00038 0.00022 2.73554 2.81324 2.77305 1.87158 2.76937 1.87073 2.39429 2.63240 1.88988 2.40828 2.86208 2.64956 2.65217 2.66718 2.66015 1.93677 2.92904 2.91101 2.09808 2.94018 2.08222 2.08657 2.08085 2.90351 2.08060 2.10153 2.09970 2.59694 2.06879 2.76920 1.91285 1.90929 1.91811 1.86188 2.11797 2.01097 2.15364 2.21525 2.01671 2.05123 1.97210 1.85231 1.92664 1.80289 1.94569 1.95950 1.90514 1.87386 1.90015 1.95981 1.85907 1.96487 1.82001 1.93016 1.97369 1.92243 1.93926 1.87861 1.82146 1.95663 1.84107 1.96153 1.94924 1.92815 1.86607 1.93549 1.94300 1.93492 1.88838 1.89569 2.09725 2.03294 2.15292 2.14907 2.14172 1.99236 2.13991 2.03007 2.11314 2.14985 2.13904 1.99429 -1.96931 0.15928 2.29106 -0.47135 1.65611 -2.52770 0.99169 2.95533 -1.20037 3.10737 -1.06452 1.04826 -3.10487 0.02456 0.14698 -1.92886 2.19592 -2.95832 1.24902 -0.90938 -3.13463 -0.00666 -0.03236 3.09561 -0.03134 3.11755 -3.13582 0.01308 -3.12544 0.00888 0.01451 -3.13435 3.13630 -0.01076 -0.00362 3.13250 1.50827 -2.70883 -0.60060 -0.48541 1.58067 -2.59428 -2.59314 -0.52706 1.58118 -1.49477 2.66419 0.48580 0.58374 -1.54048 2.56431 2.68205 0.55783 -1.62057 0.21386 -1.85749 2.34556 2.30798 0.23662 -1.84351 -1.87711 2.33472 0.25459 0.94592 -1.16574 3.04044 2.99118 0.87952 -1.19748 -1.10206 3.06947 0.99246 -3.12480 0.02952 0.03139 -3.09747 -0.00253 -3.13869 3.12710 -0.00906 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.003341 0.000568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.900382e-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 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 10 12 9 25 13 28 15 16 29 17 10 14 15 15 17 27 11 12 18 11 19 20 21 13 22 23 24 16 26 17 1.4476 1.4887 1.4674 0.9904 1.4655 0.9899 1.267 1.393 1.0001 1.2744 1.5145 1.4021 1.4035 1.4114 1.4077 1.0249 1.55 1.5404 1.1103 1.5559 1.1019 1.1042 1.1011 1.5365 1.101 1.1121 1.1111 1.3742 1.0948 1.4654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 13 16 10 10 14 15 15 17 2 2 2 11 11 12 1 1 1 7 7 11 9 9 9 10 10 20 1 1 1 9 9 13 3 3 3 12 12 23 7 7 16 4 4 7 5 5 14 6 6 8 1 2 3 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 25 28 29 14 15 15 17 27 27 11 12 18 12 18 18 7 11 19 11 19 19 10 20 21 20 21 21 9 13 22 13 22 22 12 23 24 23 24 24 16 26 26 7 8 8 14 17 17 8 16 16 109.5935 109.3927 109.8993 106.679 121.3537 115.2156 123.3948 126.9249 115.5478 117.5273 112.9955 106.1297 110.3869 103.2974 111.4805 112.2698 109.1558 107.3643 108.8692 112.2873 106.5186 112.5805 104.2823 110.5909 113.0837 110.1508 111.1062 107.6345 104.3617 112.1074 105.4847 112.3901 111.6841 110.4714 106.9142 110.8959 111.3279 110.8651 108.1975 108.6123 120.1633 116.4792 123.3527 123.1313 122.7138 114.1536 122.6069 116.3149 121.0742 123.1773 122.5581 114.2639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 10 25 25 25 28 28 28 29 29 14 14 14 15 15 15 10 10 15 15 10 10 14 14 17 17 27 27 15 15 27 27 2 2 2 12 12 12 18 18 18 2 2 2 11 11 11 18 18 18 1 1 1 7 7 7 19 19 19 1 1 1 9 9 9 22 22 22 7 7 26 26 5 5 14 1 1 1 1 1 1 2 2 2 3 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 10 10 10 12 12 12 9 9 9 13 13 13 16 16 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 7 11 19 9 13 22 11 12 18 12 23 24 14 17 1 11 19 1 11 19 16 26 16 26 4 8 4 8 4 7 4 7 6 16 6 16 10 20 21 10 20 21 10 20 21 1 13 22 1 13 22 1 13 22 9 20 21 9 20 21 9 20 21 3 23 24 3 23 24 3 23 24 5 17 5 17 6 8 6 -112.7941 9.1623 131.3055 -27.0321 94.8658 -144.8529 56.7795 169.2886 -68.8184 178.0715 -60.9592 60.0927 -177.8775 1.413 8.3926 -110.5429 125.7876 -169.4985 71.566 -52.1034 -179.5683 -0.3462 -1.8537 177.3684 -1.8064 178.6037 -179.6492 0.7608 -179.1094 0.4825 0.8192 -179.5889 179.6891 -0.5892 -0.2382 179.4835 86.4358 -155.1803 -34.3894 -27.7947 90.5893 -148.6199 -148.5571 -30.1731 90.6178 -85.6428 152.6457 27.8348 33.4497 -88.2618 146.9273 153.6739 31.9624 -92.8485 12.2204 -106.4641 134.3567 132.2025 13.5179 -105.6613 -107.5828 133.7327 14.5535 54.1834 -66.8055 174.1921 171.3707 50.3818 -68.6207 -63.1544 175.8567 56.8542 -179.0505 1.692 1.7832 -177.4743 -0.1107 -179.8343 179.1916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.10609999999986 AuxInfo=1/0/N:11,14,13,9,16,12,10,17,15,8,7,3,2,5,6,4,1/CRV:2.3,5.3,8.3,9.3,15.1,16.1/rA:29OOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s5s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.061369 0.000000 2.802477 4.772414 0.000000 4.101168 5.104532 6.650602 0.000000 4.857373 7.498906 4.941977 5.460402 0.000000 6.106088 8.428743 7.196477 4.604940 2.763612 0.000000 2.339784 4.394485 4.451955 2.335608 3.677912 4.065492 0.000000 4.652676 6.565251 6.525888 2.294716 3.662931 2.310254 2.374340 0.000000 2.370812 1.425936 3.762609 4.848984 6.316978 7.490257 3.602898 5.863399 0.000000 1.434566 2.991261 4.017651 2.820555 4.827671 5.498754 1.433609 3.702737 2.363912 0.000000 2.380832 2.401958 4.330043 3.541758 5.481319 6.244975 2.460885 4.513994 1.511228 1.520079 0.000000 1.440689 2.414192 2.393222 5.160539 5.655210 7.189597 3.437046 5.807913 1.522324 2.345049 2.375531 0.000000 2.396878 3.730546 1.418430 6.019941 5.087930 7.090692 3.934897 6.151127 2.538116 3.296151 3.176875 1.523151 0.000000 2.702219 5.220764 3.877175 3.575790 2.387258 3.548309 1.389064 2.709671 4.167669 2.442544 3.251639 3.661205 3.618333 0.000000 3.597209 5.231266 5.854127 1.232900 4.227939 3.614844 1.412929 1.400742 4.662620 2.463041 3.332850 4.728648 5.330949 2.430782 0.000000 4.003376 6.531377 4.843290 4.084696 1.376302 2.366577 2.406074 2.413575 5.462525 3.694007 4.450268 4.968859 4.748303 1.335828 2.851990 0.000000 4.920838 7.207102 6.222713 3.594947 2.444588 1.227666 2.837874 1.386801 6.294336 4.271244 5.057085 6.016577 6.028776 2.430814 2.493589 1.482004 0.000000 3.306852 2.042057 4.029649 5.708642 6.765100 8.089139 4.418607 6.601044 1.093952 3.332828 2.189033 2.197011 2.668930 4.811908 5.482550 6.039321 6.936789 0.000000 2.045485 2.951775 4.832340 2.486480 5.664493 5.979553 2.081765 3.947019 2.853946 1.096561 2.158083 2.978006 4.187320 3.304231 2.584679 4.446561 4.771441 3.903989 0.000000 2.900743 3.319428 4.276523 3.930876 4.917606 5.831647 2.561415 4.398530 2.145116 2.170620 1.096640 2.815961 3.075891 2.969179 3.472006 4.021966 4.717382 2.407864 3.040351 0.000000 3.291220 2.572011 5.414311 3.291139 6.223430 6.583723 2.987380 4.657919 2.199223 2.174794 1.094530 3.342128 4.240978 4.006544 3.429482 5.088626 5.427432 2.737185 2.371631 1.771535 0.000000 2.048518 2.514320 2.607929 5.879336 6.503725 8.077738 4.310280 6.667691 2.187589 3.139317 3.296163 1.095754 2.161236 4.567301 5.548418 5.860652 6.907193 2.774983 3.500166 3.866898 4.135168 0.000000 2.678658 4.191758 2.050882 5.666615 4.307220 6.310002 3.504455 5.528370 2.822043 3.198713 2.972706 2.193263 1.092370 2.997919 4.859608 4.009996 5.298594 2.888006 4.236491 2.521330 4.025961 3.089434 0.000000 3.352527 3.911042 2.042495 6.902699 5.984866 8.051435 4.913482 7.127133 2.808214 4.171934 3.739870 2.158931 1.095199 4.633594 6.280215 5.726019 7.009080 2.530427 5.010140 3.594297 4.711951 2.524255 1.770636 0.000000 3.836849 0.972533 5.600447 5.169144 7.986233 8.721437 4.777528 6.778347 1.951445 3.460239 2.582270 3.248978 4.445343 5.701398 5.439810 6.962879 7.516506 2.273729 3.352875 3.443964 2.365336 3.462592 4.760299 4.548355 0.000000 2.361451 4.985119 2.847192 4.446830 2.609234 4.433450 2.119258 3.788238 3.815979 2.621546 3.265691 3.047972 2.697312 1.078720 3.393479 2.075918 3.410376 4.359229 3.607217 2.943272 4.216702 3.925392 2.114094 3.718270 5.572418 0.000000 5.550192 7.267128 7.530200 2.494429 4.484148 2.532354 3.287763 1.016208 6.673073 4.515624 5.275079 6.717898 7.134123 3.725878 2.064732 3.336455 2.054221 7.416358 4.593498 5.203238 5.252039 7.555172 6.514330 8.097656 7.399330 4.804424 0.000000 3.674855 5.574734 0.972417 7.326250 4.894972 7.371769 5.048204 6.970626 4.465986 4.779242 4.976710 3.231969 1.941504 4.264537 6.440051 5.048434 6.498530 4.560822 5.671621 4.736310 6.066919 3.502172 2.264952 2.268659 6.350504 3.187732 7.986085 0.000000 5.725565 8.342072 5.905471 5.806742 0.972797 2.244336 4.316611 3.753669 7.185275 5.580792 6.248081 6.584701 6.053731 3.155520 4.600485 1.910686 2.387190 7.640142 6.347701 5.668571 6.901866 7.440044 5.248737 6.942412 8.787308 3.538623 4.408952 5.835114 0.000000 0.7647262 0.3193003 0.2387533 -18.75685 -14.07532 -14.06576 -10.05467 -10.02805 -10.00389 -9.97843 -9.97720 -9.96745 -9.96091 -9.95678 -9.92405 -1.01963 -1.00603 -0.99632 -0.97978 -0.96806 -0.96107 -0.91439 -0.87659 -0.75129 -0.74295 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1S|2S|29 H 1S|2S 1.13232 0.85935 0.94375 0.91050 1.07101 1.16288 1.20920 0.24694 0.31704 0.37746 1.13228 0.85949 0.94293 0.90786 1.26920 1.02933 1.16900 0.46253 0.23918 0.39629 1.13230 0.85950 0.94435 0.90651 1.35447 0.98538 1.12362 0.51160 0.19455 0.39926 1.13245 0.85924 0.96987 0.84428 1.28923 1.05041 1.06702 0.42231 0.22028 0.38535 1.13224 0.85950 0.94692 0.88599 1.09430 1.07085 1.31407 0.26668 0.32750 0.51413 1.13245 0.85924 0.96917 0.84894 1.08250 1.27661 1.04709 0.22470 0.43074 0.37882 1.15910 0.83108 0.82667 0.67255 0.98095 0.97753 1.16738 0.07503 0.03450 0.41829 1.15914 0.83108 0.83254 0.70742 0.98598 1.00189 1.15442 0.13290 0.11809 0.45343 1.17435 0.81408 0.74486 0.54592 0.86676 0.81910 0.90470 0.10770 0.00447 0.18896 1.17436 0.81406 0.75384 0.52777 0.77800 0.87994 0.91532 -0.01775 0.08475 0.12541 1.17421 0.81412 0.72986 0.60775 0.87929 0.94073 0.89147 0.06077 0.36149 0.12560 1.17438 0.81395 0.75143 0.52695 0.81269 0.89689 0.87498 0.07361 -0.00446 0.12591 1.17432 0.81419 0.74599 0.60301 0.95989 0.83408 0.83540 0.23854 0.08741 0.11267 1.17420 0.81414 0.75593 0.41898 0.98169 0.85415 0.82228 0.05690 0.05286 0.21754 1.17436 0.81441 0.78926 0.10371 0.84873 0.87616 0.81261 0.15428 0.07270 0.15000 1.17422 0.81409 0.75733 0.32537 0.94636 0.78612 0.87659 -0.00479 0.03000 0.21279 1.17440 0.81407 0.79102 0.19430 0.89954 0.87439 0.77248 0.08517 0.14957 0.16754 0.52404 0.24086 0.51484 0.19073 0.51489 0.24365 0.51268 0.20298 0.51318 0.19886 0.52607 0.27387 0.52219 0.26887 0.49767 0.15688 0.51078 0.18296 0.48430 0.15238 0.49854 0.15023 0.47965 0.13679 3.1620 -0.6963 5.1622 6.0936 -103.1522 -97.5867 -99.6643 -2.1400 13.8550 -0.5741 -3.0178 2.5477 0.4701 -2.1400 13.8550 -0.5741 33.0249 -43.8737 -3.7220 18.6105 12.4333 28.6036 -4.8767 11.1152 24.6001 1.0061 -4080.2686 -1385.6161 -263.0870 -53.6289 122.8776 18.7822 5.2479 -6.0166 -1.0615 -691.1745 -638.1903 -295.6684 14.4442 50.6972 23.4614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.10609999999986 AuxInfo=1/0/N:11,14,13,9,16,12,10,17,15,8,7,3,2,5,6,4,1/CRV:2.3,5.3,8.3,9.3,15.1,16.1/rA:29OOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s5s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.021311 0.000000 2.823277 4.796087 0.000000 4.172896 5.263843 6.251139 0.000000 4.968748 7.727825 4.389439 5.524627 0.000000 6.281685 8.685888 6.621716 4.711394 2.774247 0.000000 2.414146 4.629469 4.028840 2.349220 3.700889 4.110006 0.000000 4.767887 6.772830 5.978991 2.351647 3.673426 2.359901 2.362819 0.000000 2.393070 1.467446 3.800465 4.605022 6.542544 7.539550 3.655336 5.775399 0.000000 1.447590 3.182835 3.882394 2.758839 4.970837 5.623474 1.514518 3.736470 2.452157 0.000000 2.420869 2.516544 4.317311 3.084093 5.885356 6.382156 2.549868 4.415108 1.549990 1.555871 0.000000 1.488716 2.404629 2.412164 5.041337 5.660943 7.147322 3.397158 5.704868 1.540412 2.399409 2.423565 0.000000 2.509712 3.739067 1.465480 5.610213 4.995098 6.766252 3.692849 5.739779 2.556687 3.275711 3.213213 1.536462 0.000000 2.730803 5.414391 3.317713 3.633683 2.427373 3.640067 1.402087 2.755263 4.319984 2.543500 3.570455 3.607083 3.437172 0.000000 3.686656 5.435149 5.389942 1.266999 4.257749 3.679416 1.403480 1.411406 4.548156 2.464678 3.135645 4.630821 4.950936 2.470177 0.000000 4.101535 6.745989 4.265556 4.132343 1.393007 2.404476 2.406380 2.413381 5.594277 3.802083 4.727715 4.928118 4.532281 1.374235 2.865375 0.000000 5.039253 7.421774 5.621684 3.668279 2.428521 1.274399 2.835657 1.407696 6.304112 4.349358 5.149438 5.931100 5.670530 2.472804 2.522086 1.465400 0.000000 3.350019 2.126308 4.082356 5.255325 6.972340 7.979419 4.374303 6.323971 1.110257 3.387652 2.212569 2.214001 2.661092 4.930629 5.193623 6.103452 6.800016 0.000000 2.083590 3.420208 4.797610 2.596381 5.618464 6.002012 2.111126 3.964408 3.128998 1.101871 2.225180 3.207694 4.289248 3.250990 2.639044 4.400641 4.757627 4.149138 0.000000 3.066576 3.425757 4.352109 3.093376 5.499245 5.864065 2.552806 4.047712 2.196694 2.196260 1.104168 2.933207 3.194335 3.418561 2.983077 4.374431 4.705791 2.405789 3.022288 0.000000 3.261002 2.668421 5.398863 2.888871 6.737800 6.885567 3.190760 4.718388 2.225611 2.206154 1.101144 3.365022 4.284243 4.411242 3.377113 5.488221 5.681982 2.796418 2.389584 1.779993 0.000000 2.074541 2.455348 2.690022 5.959162 6.410236 8.079157 4.334285 6.681842 2.199640 3.239815 3.348992 1.101015 2.180879 4.464818 5.591708 5.789091 6.870377 2.795382 3.834735 3.978039 4.149867 0.000000 2.840314 4.149862 2.132354 5.019737 4.480021 5.979544 3.208515 4.983504 2.750963 3.130538 2.925096 2.194223 1.112088 2.980319 4.311449 3.923146 4.920606 2.741566 4.226570 2.549551 3.997686 3.106979 0.000000 3.447495 3.912468 2.136985 6.492490 5.928455 7.722753 4.728937 6.723693 2.854585 4.202556 3.833864 2.159078 1.111128 4.518192 5.922349 5.550505 6.664483 2.573167 5.188000 3.772628 4.822913 2.476639 1.805577 0.000000 3.778680 0.990394 5.673426 5.218557 8.332430 9.024363 5.021608 6.975102 2.024703 3.606808 2.686398 3.275114 4.521525 5.975211 5.604664 7.257473 7.772343 2.453365 3.705923 3.552237 2.444104 3.438073 4.769658 4.659300 0.000000 2.279438 5.116230 2.325345 4.477054 2.739240 4.571572 2.129115 3.847180 4.065175 2.696531 3.716786 3.014540 2.744420 1.094760 3.423044 2.177452 3.488738 4.675100 3.484314 3.706472 4.683665 3.722782 2.598194 3.832072 5.821920 0.000000 5.673926 7.465761 6.987831 2.542119 4.504028 2.583592 3.279779 1.024899 6.526293 4.530486 5.077824 6.603465 6.683310 3.779983 2.071272 3.347719 2.089406 7.044357 4.622430 4.685995 5.201478 7.589947 5.887031 7.635420 7.560321 4.871225 0.000000 3.750816 5.646091 0.989946 6.846383 4.267228 6.649504 4.609600 6.312061 4.556975 4.680103 5.025451 3.289750 2.028595 3.715304 5.901825 4.403189 5.779509 4.665548 5.644846 4.877911 6.124466 3.591000 2.417207 2.417822 6.491644 2.804524 7.310901 0.000000 5.864754 8.583890 5.371315 5.865103 1.000074 2.210290 4.339266 3.748964 7.382406 5.721405 6.604616 6.591217 5.923520 3.214590 4.622834 1.933983 2.356795 7.789417 6.304553 6.146113 7.385939 7.376369 5.323575 6.836486 9.135616 3.687939 4.407916 5.199205 0.000000 0.7770582 0.3219485 0.2414294 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7253 LenP2D= 24303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.96D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -909.503262721010 -909.190208274125 0.313054446885 -909.762646320922 -0.572438046798 -909.817257142363 -0.054610821441 -909.884010410154 -0.066753267791 -909.893310670511 -0.009300260357 -909.895001360231 -0.001690689720 -909.895127675320 -0.000126315090 -909.895141539498 -0.000013864178 -909.895143384420 -0.000001844922 -909.895224289311 -0.000080904891 -909.895224320615 -0.000000031304 -909.895224393956 -0.000000073340 -909.895224521973 -0.000000128018 -909.895224541261 -0.000000019288 -909.895224541966 -0.000000000705 -909.895224541981 -0.000000000015 -909.895224542022 -0.000000000041 -909.895224542 18 9.072762742294e+02 -4.737926153467e+03 1.618217072265e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24403039e+00 -2.73928755e-01 2.03098209e+00 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 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009893996 -0.002827153 -0.019277850 0.016618915 0.006331502 -0.027088158 -0.003834330 -0.007317265 -0.028652179 0.013384292 0.041184888 -0.004445782 0.017120930 -0.007668195 0.000107050 -0.061513354 -0.013420223 0.006484458 -0.038866519 -0.002093145 -0.001713811 0.002836103 -0.003256867 0.000569736 0.005137094 -0.003956951 0.013058514 0.010085423 0.021472379 -0.008136569 -0.006071175 -0.001735050 0.016206243 0.008656268 -0.014493725 0.002857815 0.014956121 0.003699684 0.012457727 0.027778986 -0.008840657 0.002546779 0.002549284 -0.023496205 -0.000376264 -0.029234135 0.015120057 0.001223069 0.048611980 -0.010090448 -0.003257653 0.000176944 -0.009773708 0.009574976 -0.006881625 0.006562332 -0.001014801 -0.005437134 -0.003103888 0.003241437 0.000972337 0.004366923 0.001523374 0.006018128 -0.000588750 -0.000612726 -0.008086980 0.009048017 0.011191690 0.010767577 0.004222355 0.010137908 0.003745098 0.014392399 0.006356618 0.008636347 -0.001940254 -0.004444299 -0.002855954 0.007238280 -0.000833986 -0.002836258 -0.017105878 0.000768036 -0.022540365 -0.001930456 0.001548650 0.061513354 0.014834318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -909.920241223715 -909.920437875455 -0.000196651740 -909.920433868336 0.000004007118 -909.920440221279 -0.000006352942 -909.920420021015 0.000020200264 -909.920417895873 0.000002125142 -909.920420560602 -0.000002664729 -909.920420518905 0.000000041697 -909.920420576369 -0.000000057464 -909.920420579466 -0.000000003097 -909.920420579632 -0.000000000166 -909.920420579635 -0.000000000003 -909.920420579648 -0.000000000014 -909.920420580 13 9.059905990448e+02 -4.722298452079e+03 1.611376127827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797605 -18.791511 -18.783665 -18.782076 -18.761990 -18.756703 -14.077620 -14.068268 -10.053637 -10.028176 -10.014338 -9.985579 -9.981281 -9.974815 -9.973212 -9.962216 -9.931047 -1.002084 -0.988260 -0.979659 -0.956593 -0.950822 -0.947195 -0.901054 -0.864225 -0.742154 -0.736912 -0.708402 -0.646278 -0.637582 -0.608073 -0.576642 -0.561191 -0.533477 -0.514828 -0.493929 -0.484675 -0.478146 -0.467786 -0.461523 -0.448038 -0.427548 -0.420727 -0.409878 -0.395366 -0.388515 -0.381613 -0.373333 -0.368718 -0.357825 -0.349570 -0.337361 -0.321955 -0.312821 -0.303361 -0.293443 -0.287330 -0.256907 -0.251825 -0.246526 -0.245049 -0.241065 -0.229743 -0.192966 -0.080283 -0.042005 0.008788 0.021282 0.033139 0.042071 0.049039 0.059198 0.064500 0.075319 0.084954 0.086833 0.102869 0.107159 0.115650 0.123042 0.133335 0.136073 0.144581 0.148864 0.153630 0.183363 0.184634 0.190877 0.200475 0.206265 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29.117932 29.117613 22.044687 22.043703 15.958657 15.956284 15.960398 15.959665 15.954767 15.957650 15.959099 15.954547 15.955477 2.197038 2.391998 2.412954 2.660028 2.550261 2.593015 2.306296 2.198299 1.747686 1.748639 1.804085 1.765054 1.694318 1.847228 1.711486 1.571492 1.634614 1.563397 1.617373 1.494386 1.419918 1.588374 1.685866 1.296471 1.314594 1.732458 1.570971 1.588865 1.494257 2.257581 1.990773 1.945061 1.512104 1.426003 1.681347 2.290396 2.117210 2.176076 2.151308 2.030366 2.170276 2.332020 2.244667 2.228873 2.304253 2.446426 2.078062 1.975350 2.252577 1.713188 1.449480 1.919760 1.965348 1.653913 1.986860 1.818165 1.761168 1.510589 1.740152 1.540128 1.911285 1.886898 1.563456 1.687758 1.618937 2.486648 2.461235 2.008192 1.931283 2.013217 1.454751 1.665764 1.440595 1.718843 1.370879 1.680339 2.012398 1.632010 1.892904 1.361741 2.168059 1.899722 1.879128 2.315143 2.087132 1.651822 2.410863 1.725308 2.112023 2.165723 1.971367 1.616966 1.616403 2.033296 1.912586 2.342493 2.590955 1.941676 2.368471 2.202171 1.966601 2.098631 1.966620 3.213545 2.015085 3.184488 2.011701 2.194574 2.189022 2.103400 2.375321 2.474373 2.355149 2.411064 2.566383 2.812719 2.570270 2.700054 2.716240 2.715061 2.609043 2.762601 2.824192 2.600803 2.735728 2.755516 2.818857 3.151713 2.933952 2.842474 2.871710 2.846257 3.019335 2.924048 2.727385 3.010166 2.949916 2.800579 2.624769 2.955803 2.702717 2.692963 2.942273 2.811832 2.772124 2.914999 2.932818 2.881703 3.080204 3.095864 3.051414 3.651159 3.445826 3.531932 4.860296 4.980171 5.162164 4.966871 5.091495 5.238700 57.403466 57.399979 57.411573 57.403412 57.393151 57.400317 57.392696 57.373260 57.400988 80.074594 80.074866 105.851468 105.847949 105.845816 105.843921 105.842388 105.843387 9.059905990448D+02 PT4398.400S 2017-06-29T05:18:06.000+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 O O O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.230448 -0.408086 -0.411552 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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0.46612 0.15072 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 O O O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.250888 -0.428072 -0.440604 -0.273617 -0.419904 -0.283051 -0.185788 -0.377379 -0.128484 0.002330 -0.547842 -0.046872 -0.376876 -0.186507 0.212587 0.117313 0.078976 0.214985 0.286157 0.238140 0.284714 0.289691 0.209732 0.217187 0.341107 0.349471 0.362094 0.358233 0.383166 0.00000 1.41040825e+00 -8.83205291e-02 1.66799891e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5849 -0.2245 4.2396 5.5567 -106.7137 -96.7916 -99.6043 -0.5729 13.4026 -4.0887 -5.6771 4.2449 1.4322 -0.5729 13.4026 -4.0887 26.4273 -19.1465 -11.1121 22.7225 30.2659 20.4860 -6.9265 11.3366 12.5085 -2.7845 -4076.8372 -1394.5433 -278.6617 -145.1759 164.7786 -38.9235 -108.2384 17.5386 -58.9123 -674.0709 -648.8427 -293.0334 26.0673 43.1793 -40.5947 0 -909.9204206 5.371E-9 1.436E-5 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0.000006062 -0.000002565 0.000005858 0.000004776 0.000007966 0.000002782 -0.000005803 -0.000002295 -0.000003598 -0.000007707 -0.000003495 0.000019567 -0.000006530 0.000002576 0.000003486 -0.000008182 0.000008015 232.10609999999986 AuxInfo=1/0/N:11,14,13,9,16,12,10,17,15,8,7,3,2,5,6,4,1/CRV:2.3,5.3,8.3,9.3,15.1,16.1/rA:29OOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s5s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000096622 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.10609999999986 0 1 AuxInfo=1/0/N:11,14,13,9,16,12,10,17,15,8,7,3,2,5,6,4,1/CRV:2.3,5.3,8.3,9.3,15.1,16.1/rA:29OOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s5s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21670.inp" -scrdir="/scratch/" chk=000096622-Freq.chk nprocshared=4 mem=3GB #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 000096622 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000244 0.000061 0.017658 0.005173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.735041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1295.0112954023 194 456 194 64 64 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 29 29 29 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 0 232.10609999999986 AuxInfo=1/0/N:11,14,13,9,16,12,10,17,15,8,7,3,2,5,6,4,1/CRV:2.3,5.3,8.3,9.3,15.1,16.1/rA:29OOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s5s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.021311 0.000000 2.823277 4.796087 0.000000 4.172896 5.263842 6.251139 0.000000 4.968749 7.727826 4.389439 5.524627 0.000000 6.281685 8.685888 6.621716 4.711394 2.774247 0.000000 2.414146 4.629469 4.028840 2.349220 3.700889 4.110006 0.000000 4.767888 6.772830 5.978992 2.351647 3.673427 2.359901 2.362819 0.000000 2.393069 1.467446 3.800466 4.605021 6.542544 7.539550 3.655336 5.775400 0.000000 1.447590 3.182835 3.882394 2.758838 4.970837 5.623473 1.514517 3.736470 2.452157 0.000000 2.420869 2.516544 4.317312 3.084092 5.885356 6.382156 2.549868 4.415109 1.549990 1.555871 0.000000 1.488715 2.404629 2.412165 5.041337 5.660943 7.147322 3.397158 5.704869 1.540411 2.399409 2.423565 0.000000 2.509711 3.739066 1.465480 5.610213 4.995098 6.766251 3.692848 5.739779 2.556687 3.275710 3.213213 1.536462 0.000000 2.730803 5.414391 3.317713 3.633683 2.427374 3.640067 1.402086 2.755264 4.319984 2.543500 3.570455 3.607083 3.437172 0.000000 3.686656 5.435149 5.389943 1.266999 4.257749 3.679416 1.403481 1.411406 4.548156 2.464678 3.135646 4.630821 4.950936 2.470177 0.000000 4.101535 6.745989 4.265556 4.132344 1.393007 2.404475 2.406381 2.413382 5.594277 3.802083 4.727716 4.928118 4.532281 1.374236 2.865376 0.000000 5.039253 7.421774 5.621684 3.668279 2.428521 1.274399 2.835657 1.407696 6.304112 4.349357 5.149438 5.931100 5.670530 2.472805 2.522086 1.465400 0.000000 3.350019 2.126308 4.082356 5.255324 6.972341 7.979419 4.374302 6.323972 1.110257 3.387653 2.212569 2.214001 2.661093 4.930629 5.193624 6.103453 6.800016 0.000000 2.083590 3.420208 4.797611 2.596381 5.618464 6.002011 2.111126 3.964408 3.128998 1.101871 2.225180 3.207694 4.289248 3.250989 2.639044 4.400641 4.757627 4.149138 0.000000 3.066576 3.425758 4.352109 3.093376 5.499245 5.864064 2.552806 4.047713 2.196694 2.196260 1.104168 2.933208 3.194334 3.418561 2.983078 4.374431 4.705790 2.405789 3.022289 0.000000 3.261002 2.668420 5.398863 2.888871 6.737800 6.885567 3.190760 4.718388 2.225611 2.206155 1.101144 3.365022 4.284242 4.411242 3.377114 5.488221 5.681982 2.796418 2.389584 1.779993 0.000000 2.074542 2.455348 2.690022 5.959162 6.410237 8.079157 4.334285 6.681843 2.199640 3.239815 3.348992 1.101015 2.180879 4.464818 5.591708 5.789091 6.870377 2.795382 3.834735 3.978040 4.149867 0.000000 2.840314 4.149863 2.132354 5.019737 4.480020 5.979543 3.208514 4.983504 2.750963 3.130537 2.925096 2.194223 1.112088 2.980319 4.311449 3.923146 4.920605 2.741567 4.226570 2.549550 3.997687 3.106980 0.000000 3.447494 3.912468 2.136985 6.492490 5.928455 7.722752 4.728936 6.723693 2.854585 4.202556 3.833864 2.159079 1.111129 4.518192 5.922349 5.550505 6.664482 2.573167 5.188000 3.772627 4.822913 2.476639 1.805577 0.000000 3.778680 0.990393 5.673426 5.218557 8.332430 9.024362 5.021607 6.975103 2.024702 3.606808 2.686398 3.275113 4.521524 5.975211 5.604664 7.257473 7.772343 2.453365 3.705923 3.552238 2.444104 3.438073 4.769658 4.659299 0.000000 2.279438 5.116230 2.325345 4.477054 2.739240 4.571571 2.129115 3.847180 4.065175 2.696531 3.716787 3.014540 2.744420 1.094760 3.423044 2.177451 3.488738 4.675101 3.484315 3.706472 4.683666 3.722783 2.598193 3.832072 5.821920 0.000000 5.673926 7.465761 6.987832 2.542119 4.504028 2.583592 3.279779 1.024898 6.526293 4.530486 5.077824 6.603465 6.683309 3.779983 2.071272 3.347719 2.089405 7.044357 4.622429 4.685995 5.201478 7.589947 5.887030 7.635420 7.560320 4.871224 0.000000 3.750815 5.646091 0.989946 6.846383 4.267228 6.649504 4.609600 6.312061 4.556974 4.680102 5.025450 3.289750 2.028595 3.715304 5.901825 4.403189 5.779508 4.665548 5.644846 4.877911 6.124466 3.591000 2.417206 2.417822 6.491643 2.804524 7.310900 0.000000 5.864754 8.583890 5.371315 5.865103 1.000074 2.210289 4.339266 3.748965 7.382406 5.721404 6.604616 6.591217 5.923520 3.214590 4.622834 1.933983 2.356795 7.789417 6.304553 6.146113 7.385940 7.376369 5.323575 6.836486 9.135616 3.687939 4.407916 5.199204 0.000000 C9H12N2O6 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 0 232.10609999999986 AuxInfo=1/0/N:11,14,13,9,16,12,10,17,15,8,7,3,2,5,6,4,1/CRV:2.3,5.3,8.3,9.3,15.1,16.1/rA:29OOOO1OO1NNCCCCCC3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;s2;s1s7;s9s10;s1s9;s3s12;s7;s4s7s8;s5s14;s6s8s16;s9;s10;s11;s11;s12;s13;s13;s2;s14;s8;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7770581 0.3219485 0.2414294 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= 8001 NPrTT= 41434 LenC2= 7253 LenP2D= 24303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.96D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -909.535381924416 -909.596952928415 -0.061571003999 -909.718892621503 -0.121939693088 -908.773491211640 0.945401409863 -909.848611297112 -1.075120085472 -909.900261763146 -0.051650466034 -909.919182480403 -0.018920717257 -909.920382524958 -0.001200044555 -909.920457175047 -0.000074650089 -909.920461623287 -0.000004448240 -909.920466495711 -0.000004872424 -909.920366307024 0.000100188686 -909.920366452719 -0.000000145694 -909.920366408909 0.000000043809 -909.920366755597 -0.000000346688 -909.920366784012 -0.000000028415 -909.920366784560 -0.000000000548 -909.920366784752 -0.000000000192 -909.920366784735 0.000000000017 -909.920366785 19 9.059909173618e+02 -4.722299030510e+03 1.611376450962e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.24D-15 1.11D-09 XBig12= 3.99D+02 1.57D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.24D-15 1.11D-09 XBig12= 2.26D+02 2.58D+00. 87 vectors produced by pass 2 Test12= 9.24D-15 1.11D-09 XBig12= 5.97D-01 9.02D-02. 87 vectors produced by pass 3 Test12= 9.24D-15 1.11D-09 XBig12= 8.20D-04 2.46D-03. 70 vectors produced by pass 4 Test12= 9.24D-15 1.11D-09 XBig12= 2.20D-07 4.29D-05. 10 vectors produced by pass 5 Test12= 9.24D-15 1.11D-09 XBig12= 1.99D-11 7.76D-07. 2 vectors produced by pass 6 Test12= 9.24D-15 1.11D-09 XBig12= 3.53D-15 5.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.001 14.294 142.273 6.655 -0.913 78.935 330.470 47.590 275.128 32.546 -5.455 137.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1796.500S 2017-06-29T05:26:48.000+02:00 -18.79760 -18.79150 -18.78366 -18.78209 -18.76198 -18.75669 -14.07761 -14.06827 -10.05363 -10.02817 -10.01433 -9.98558 -9.98127 -9.97480 -9.97321 -9.96220 -9.93105 -1.00208 -0.98826 -0.97965 -0.95659 -0.95082 -0.94720 -0.90105 -0.86422 -0.74215 -0.73690 -0.70840 -0.64627 -0.63758 -0.60807 -0.57664 -0.56119 -0.53348 -0.51482 -0.49392 -0.48467 -0.47815 -0.46778 -0.46152 -0.44803 -0.42754 -0.42072 -0.40988 -0.39536 -0.38852 -0.38161 -0.37333 -0.36872 -0.35782 -0.34957 -0.33736 -0.32195 -0.31282 -0.30336 -0.29344 -0.28733 -0.25691 -0.25182 -0.24652 -0.24506 -0.24106 -0.22974 -0.19296 -0.08028 -0.04200 0.00879 0.02127 0.03315 0.04208 0.04904 0.05920 0.06450 0.07533 0.08496 0.08683 0.10287 0.10717 0.11565 0.12304 0.13333 0.13607 0.14458 0.14887 0.15363 0.18338 0.18464 0.19088 0.20047 0.20628 0.22100 0.22624 0.23185 0.25433 0.26120 0.27107 0.27760 0.27976 0.29671 0.29948 0.30634 0.31132 0.33226 0.33827 0.33948 0.34891 0.36052 0.36275 0.37532 0.38519 0.39735 0.41062 0.41338 0.41979 0.43328 0.44216 0.45414 0.46669 0.47718 0.48508 0.50347 0.51383 0.53296 0.53844 0.56086 0.59674 0.60565 0.63281 0.63624 0.65473 0.68445 0.69204 0.70476 0.73516 0.76597 0.77331 0.78647 0.78861 0.79669 0.80399 0.80884 0.81680 0.82835 0.84012 0.86010 0.86986 0.89994 0.91200 0.92885 0.94403 0.95261 0.96964 0.98074 0.99724 1.01420 1.03997 1.04922 1.06822 1.10052 1.10210 1.10892 1.12980 1.14456 1.18602 1.19289 1.21169 1.27267 1.32436 1.36892 1.44355 1.51402 1.66244 1.66408 1.68172 1.73036 1.74225 1.79256 22.28156 22.37458 22.42042 22.49815 22.52553 22.54466 22.59791 22.62781 22.69179 31.43930 31.47295 41.46046 41.50663 41.51327 41.53601 41.54315 41.55328 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 O O O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.250976 -0.427992 -0.440642 -0.273617 -0.419879 -0.283053 -0.185786 -0.377302 -0.128779 0.002551 -0.548000 -0.046447 -0.376948 -0.186388 0.212477 0.117260 0.078950 0.215064 0.286084 0.238169 0.284751 0.289556 0.209726 0.217167 0.341105 0.349465 0.362080 0.358242 0.383159 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 O O O O O O N N C C C C C C C C C -0.250976 -0.086887 -0.082400 -0.273617 -0.036720 -0.283053 -0.185786 -0.015221 0.086284 0.288635 -0.025080 0.243109 0.049945 0.163077 0.212477 0.117260 0.078950 0.00000 -1.38250762e+00 8.88399044e-02 1.69122336e+00 1.73000567e+02 1.42944448e+01 1.42273221e+02 6.65516485e+00 -9.12995244e-01 7.89345988e+01 -13.4348 -11.6344 -0.0008 -0.0004 0.0005 2.5844 35.5878 45.4934 71.2835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.4109 45.4627 71.2307 102.6340 120.6343 126.6163 166.1937 193.4192 199.6792 250.9052 281.5984 289.8739 294.5503 307.0552 326.7333 346.6460 384.6606 393.7781 413.9937 457.4678 472.3717 503.8103 535.7953 551.6894 619.6405 676.5302 694.3892 714.7684 715.9216 742.6050 761.8237 767.2582 804.4382 841.6597 861.2753 927.0882 935.6104 944.9474 973.0966 988.1497 1036.1017 1045.1048 1053.1035 1070.6510 1085.2502 1156.7032 1175.1820 1186.0406 1200.3146 1204.5978 1219.6307 1222.4653 1248.8889 1254.4766 1268.5516 1289.1414 1308.9571 1335.2692 1338.1971 1365.5590 1380.5446 1381.2265 1410.3423 1443.9179 1456.9638 1467.4909 1602.9920 1628.7533 1672.0470 2933.2688 2972.7315 2988.7502 3034.6888 3065.9519 3096.2018 3106.8121 3147.3056 3423.7280 3528.3576 3567.7876 3575.2486 5.4341 5.8572 7.3917 4.7111 5.7880 6.6461 4.5033 6.8782 3.7005 5.6623 4.3813 1.2399 1.3077 3.6207 6.1418 4.6983 11.5647 5.7700 4.5561 2.9173 7.7282 2.9898 1.0886 5.2185 4.7356 4.5240 2.4722 5.8891 5.5985 7.2175 4.9709 2.1890 3.5033 3.3597 3.2363 1.5153 2.3249 2.4363 5.0160 2.0374 3.0149 3.0771 3.4480 2.4165 2.9283 1.2637 1.4136 2.8411 1.5941 2.5044 1.6930 1.4360 1.2739 1.4462 1.5156 1.3784 1.4076 1.2434 1.6137 1.4017 1.5396 2.4685 1.4868 3.4479 1.0906 1.0782 7.5593 6.2262 6.3926 1.0557 1.0858 1.1040 1.0645 1.0884 1.0885 1.1015 1.0961 1.0641 1.0772 1.0663 1.0667 0.0040 0.0071 0.0221 0.0292 0.0496 0.0628 0.0733 0.1516 0.0869 0.2100 0.2047 0.0614 0.0668 0.2011 0.3863 0.3326 1.0082 0.5271 0.4601 0.3597 1.0160 0.4471 0.1841 0.9358 1.0713 1.2200 0.7023 1.7727 1.6907 2.3451 1.6998 0.7592 1.3357 1.4023 1.4144 0.7673 1.1991 1.2817 2.7984 1.1721 1.9069 1.9802 2.2530 1.6321 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