Gaussian 09 GINC-KIMIK2098 CBGUSER 000146743 EM64L-G09RevD.01 20-Jul-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 316.13969999999983 0 1 AuxInfo=1/0/N:23,20,21,17,16,22,18,15,19,14,13,10,9,12,11,4,3,2,1,7,8,5,6/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.2,20.1,21.1,22.1,23.1/rA:37OOOOO1O1O1O1N2NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s6;s7s8;s1;s2s13;s9s13;s3s14;s4s15;s10;s11s18;s18;s19;s12s21;s20s22;s13;s14;s16;s16;s17;s17;s1;s10;s2;s20;s21;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12150.inp" -scrdir="/scratch/" chk=000146743.chk nprocshared=8 mem=21GB #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 000146743 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 23 13 30 14 32 16 36 17 37 11 11 12 12 10 15 18 31 19 22 14 15 24 16 25 17 26 27 28 29 19 20 21 23 33 22 34 23 35 1.4217 0.9726 1.4292 0.9725 1.4245 0.9724 1.412 0.9724 1.2532 1.2533 1.2548 1.2548 1.3436 1.2996 1.4047 1.0091 1.4231 1.4201 1.5333 1.5308 1.095 1.5242 1.0964 1.5185 1.0945 1.0934 1.0908 1.0944 1.3993 1.3991 1.3948 1.3947 1.0873 1.3948 1.0875 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 16 17 10 9 9 18 5 5 6 7 7 8 1 1 1 14 14 15 2 2 2 13 13 16 9 9 13 3 3 3 14 14 26 4 4 4 15 15 28 10 10 19 11 11 18 18 18 23 19 19 22 12 12 21 20 20 22 1 2 3 4 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 30 32 36 37 15 18 31 31 6 19 19 8 22 22 14 15 24 15 24 24 13 16 25 16 25 25 13 17 17 14 26 27 26 27 27 15 28 29 28 29 29 19 20 20 18 21 21 23 33 33 22 34 34 21 23 23 22 35 35 107.9554 107.7137 107.5156 107.4493 118.146 120.3343 121.5587 117.8876 122.2756 118.8638 118.8606 122.0299 118.9793 118.9909 108.9102 107.7029 106.4272 114.0867 109.6914 109.7206 110.5361 108.2325 105.2136 112.9141 110.1466 109.4945 117.7602 125.2639 116.9613 108.8511 107.284 108.115 111.1987 112.3105 108.9095 109.1449 110.4171 108.0435 113.5628 108.9643 106.5348 121.3994 119.197 119.4036 120.8477 118.8598 120.2925 120.2966 121.409 118.2917 120.0007 120.2611 119.7382 120.0567 119.9407 120.0026 120.004 117.9746 122.0213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 32 32 32 36 36 36 37 37 37 15 15 10 10 9 9 31 31 5 5 6 6 7 7 8 8 1 1 1 15 15 15 24 24 24 1 1 14 14 24 24 2 2 2 13 13 13 25 25 25 9 9 9 13 13 13 10 10 20 20 10 10 19 19 11 11 18 18 18 18 33 33 19 19 34 34 12 12 21 21 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 13 13 13 14 14 14 16 16 16 17 17 17 10 10 15 15 18 18 18 18 19 19 19 19 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 23 14 15 24 13 16 25 14 26 27 15 28 29 18 31 13 17 19 20 19 20 18 21 18 21 21 23 21 23 2 16 25 2 16 25 2 16 25 9 17 9 17 9 17 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 11 21 11 21 23 33 23 33 22 34 22 34 22 35 22 35 12 23 12 23 20 35 20 35 -56.7832 67.4245 -174.9694 -59.5404 64.5949 -178.4238 61.5706 -178.0047 -60.689 67.2741 -58.2291 -174.3739 179.9993 -5.4961 -178.0349 0.5276 152.3173 -27.6896 -22.3854 157.6077 -179.9012 0.0113 0.0708 179.9833 -179.9911 -0.0014 -0.0103 179.9794 -55.7353 -177.1397 60.1087 -176.082 62.5135 -60.2381 60.3749 -61.0295 176.2189 -64.8696 116.4472 56.1504 -122.5328 179.6776 0.9944 58.9323 -59.0472 178.6175 -178.3686 63.6519 -58.6834 -55.2541 -173.2336 64.4311 -90.7016 32.9586 151.5244 87.8713 -148.4685 -29.9027 -0.0987 179.9901 179.9083 -0.0029 -179.9902 -0.5903 0.003 179.4029 -179.9068 0.0693 0.0062 179.9823 -0.0063 179.8735 -179.4246 0.4552 179.9802 -0.0095 0.004 -179.9857 -179.9802 0.145 0.0095 -179.8653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 222 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11366 LenP2D= 35795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.19D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00220 0.00329 0.00384 0.00507 0.00573 0.00716 0.01247 0.01415 0.01564 0.01756 0.01869 0.01920 0.01939 0.01971 0.02098 0.02129 0.02143 0.02150 0.02158 0.02162 0.02750 0.03980 0.04435 0.04942 0.05233 0.05447 0.05926 0.06113 0.06564 0.07351 0.07782 0.07951 0.08830 0.08946 0.10565 0.11389 0.11631 0.13583 0.13714 0.15080 0.15614 0.15952 0.16010 0.16569 0.17096 0.17137 0.17606 0.19175 0.20088 0.20512 0.22196 0.22356 0.22759 0.23393 0.23544 0.24270 0.24396 0.24770 0.24989 0.25013 0.25364 0.26025 0.26577 0.28319 0.29238 0.30218 0.31057 0.33299 0.34085 0.34142 0.34161 0.34336 0.34745 0.34879 0.35117 0.35148 0.35544 0.36068 0.37840 0.39744 0.40824 0.41071 0.41827 0.42395 0.42731 0.43467 0.45131 0.45527 0.46411 0.46669 0.47299 0.48029 0.52322 0.52585 0.52833 0.53720 0.54911 0.61121 0.71874 0.76935 0.81459 0.81802 0.91512 1.07508 RFO step: Lambda=-1.49455036D-08. 1 2 0.00035273 0.00000007 0.00000006 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 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 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 2.78103 1.88456 2.78623 1.88207 2.80157 1.87112 2.78335 1.86619 2.43575 2.46998 2.44760 2.44214 2.63763 2.48646 2.60087 1.97535 2.77171 2.78241 2.91973 2.86831 2.11021 2.91017 2.09729 2.87389 2.08449 2.08569 2.10010 2.08735 2.73255 2.71431 2.66703 2.62896 2.06122 2.64432 2.06546 2.68777 2.06572 1.84011 1.86292 1.91686 1.93951 2.06537 2.07667 2.09035 2.11108 2.14019 2.07904 2.06395 2.16650 2.05178 2.06490 1.91263 1.84785 1.89879 2.02723 1.87864 1.89579 1.80838 1.89351 1.91093 2.00092 1.91833 1.92686 2.05158 2.22836 2.00264 1.89613 1.81879 1.95896 1.92907 1.94146 1.91583 1.89573 1.94702 1.94521 1.89052 1.90852 1.87588 2.14111 2.10128 2.04075 2.13701 2.02920 2.11695 2.12607 2.04471 2.11240 2.08301 2.08958 2.11059 2.08360 2.08524 2.11433 2.08520 2.12245 2.07553 0.69171 2.89053 -1.35798 -2.72294 -0.58957 1.51436 1.45383 -2.77248 -0.70047 2.94190 0.85939 -1.23759 -3.02781 0.22087 -3.11677 0.06448 -3.10855 0.04389 -0.07536 3.07708 -3.13528 -0.00243 0.00176 3.13462 -3.13812 -0.00051 0.00395 3.14156 -0.75909 -2.81929 1.28161 -2.85133 1.37166 -0.81063 1.30319 -0.75702 -2.93930 -2.37233 0.73470 -0.24543 2.86160 1.87416 -1.30200 0.82139 -1.16411 2.98614 2.83275 0.84725 -1.28569 -1.27264 3.02505 0.89211 -0.63844 1.47912 -2.76469 2.54188 -1.62375 0.41563 -0.00958 3.14119 3.12152 -0.01090 -3.14018 0.00556 0.01165 -3.12579 -3.12982 0.00992 0.00314 -3.14031 -0.00460 3.13909 3.13269 -0.00681 -3.14117 0.00447 0.00230 -3.13524 -3.14134 -0.00179 -0.00381 3.13575 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 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 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 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 0.00001 0.00000 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00001 -0.00004 0.00000 0.00004 0.00000 -0.00006 -0.00001 -0.00002 0.00006 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00005 0.00003 -0.00001 -0.00001 -0.00001 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-0.00004 -0.00002 -0.00001 -0.00003 -0.00007 -0.00006 -0.00008 -0.00013 -0.00014 -0.00017 -0.00005 -0.00006 -0.00009 -0.00013 -0.00007 -0.00011 -0.00005 0.00006 0.00004 0.00004 0.00002 0.00007 0.00006 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00003 0.00003 0.00004 -0.00003 0.00000 -0.00004 -0.00002 2.78104 1.88460 2.78622 1.88207 2.80159 1.87112 2.78329 1.86619 2.43572 2.47009 2.44759 2.44213 2.63759 2.48648 2.60084 1.97537 2.77163 2.78243 2.91981 2.86830 2.11018 2.91017 2.09727 2.87388 2.08447 2.08569 2.10010 2.08736 2.73254 2.71432 2.66706 2.62894 2.06122 2.64430 2.06546 2.68778 2.06572 1.84000 1.86289 1.91683 1.93950 2.06537 2.07665 2.09040 2.11107 2.14016 2.07909 2.06392 2.16653 2.05177 2.06489 1.91257 1.84785 1.89885 2.02717 1.87863 1.89587 1.80839 1.89351 1.91094 2.00091 1.91828 1.92689 2.05151 2.22833 2.00274 1.89615 1.81877 1.95896 1.92910 1.94144 1.91584 1.89574 1.94700 1.94524 1.89050 1.90853 1.87586 2.14111 2.10126 2.04077 2.13704 2.02920 2.11691 2.12607 2.04468 2.11243 2.08302 2.08957 2.11060 2.08360 2.08523 2.11435 2.08518 2.12247 2.07554 0.69162 2.89032 -1.35806 -2.72295 -0.58958 1.51440 1.45375 -2.77253 -0.70053 2.94182 0.85933 -1.23763 -3.02775 0.22088 -3.11679 0.06455 -3.10881 0.04361 -0.07556 3.07686 -3.13474 -0.00194 0.00231 3.13511 -3.13789 -0.00029 0.00416 -3.14144 -0.75899 -2.81920 1.28171 -2.85114 1.37183 -0.81045 1.30331 -0.75690 -2.93917 -2.37230 0.73466 -0.24551 2.86144 1.87407 -1.30216 0.82136 -1.16414 2.98610 2.83273 0.84723 -1.28572 -1.27270 3.02498 0.89203 -0.63856 1.47897 -2.76486 2.54183 -1.62381 0.41554 -0.00971 3.14111 3.12141 -0.01096 -3.14012 0.00560 0.01169 -3.12577 -3.12975 0.00997 0.00316 -3.14031 -0.00459 3.13907 3.13271 -0.00681 -3.14116 0.00450 0.00232 -3.13520 -3.14137 -0.00179 -0.00385 3.13573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000007 0.002565 0.000353 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.792621e-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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 10 10 11 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 23 13 30 14 32 16 36 17 37 11 11 12 12 10 15 18 31 19 22 14 15 24 16 25 17 26 27 28 29 19 20 21 23 33 22 34 23 35 1.4717 0.9973 1.4744 0.996 1.4825 0.9902 1.4729 0.9875 1.2889 1.3071 1.2952 1.2923 1.3958 1.3158 1.3763 1.0453 1.4667 1.4724 1.5451 1.5178 1.1167 1.54 1.1098 1.5208 1.1031 1.1037 1.1113 1.1046 1.446 1.4364 1.4113 1.3912 1.0907 1.3993 1.093 1.4223 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 16 17 10 9 9 18 5 5 6 7 7 8 1 1 1 14 14 15 2 2 2 13 13 16 9 9 13 3 3 3 14 14 26 4 4 4 15 15 28 10 10 19 11 11 18 18 18 23 19 19 22 12 12 21 20 20 22 1 2 3 4 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 30 32 36 37 15 18 31 31 6 19 19 8 22 22 14 15 24 15 24 24 13 16 25 16 25 25 13 17 17 14 26 27 26 27 27 15 28 29 28 29 29 19 20 20 18 21 21 23 33 33 22 34 34 21 23 23 22 35 35 105.4305 106.7375 109.8277 111.1256 118.3367 118.9847 119.7683 120.956 122.624 119.12 118.2555 124.1313 117.5586 118.3101 109.5855 105.8739 108.7929 116.152 107.6382 108.6206 103.6126 108.49 109.4882 114.6442 109.9122 110.4009 117.5468 127.6757 114.7427 108.6404 104.2091 112.2403 110.5278 111.2376 109.7691 108.6171 111.5558 111.4524 108.3187 109.3503 107.4801 122.6763 120.3946 116.9264 122.4417 116.2643 121.292 121.8146 117.1531 121.0318 119.3477 119.7243 120.928 119.3816 119.4756 121.1424 119.4732 121.6076 118.919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 32 32 32 36 36 36 37 37 37 15 15 10 10 9 9 31 31 5 5 6 6 7 7 8 8 1 1 1 15 15 15 24 24 24 1 1 14 14 24 24 2 2 2 13 13 13 25 25 25 9 9 9 13 13 13 10 10 20 20 10 10 19 19 11 11 18 18 18 18 33 33 19 19 34 34 12 12 21 1 1 1 2 2 2 3 3 3 4 4 4 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 13 13 13 14 14 14 16 16 16 17 17 17 10 10 15 15 18 18 18 18 19 19 19 19 22 22 22 22 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 23 23 23 14 15 24 13 16 25 14 26 27 15 28 29 18 31 13 17 19 20 19 20 18 21 18 21 21 23 21 23 2 16 25 2 16 25 2 16 25 9 17 9 17 9 17 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 11 21 11 21 23 33 23 33 22 34 22 34 22 35 22 35 12 23 12 23 20 35 20 39.6324 165.6154 -77.8064 -156.0129 -33.7798 86.7667 83.2983 -158.8512 -40.134 168.5583 49.2392 -70.9086 -173.4807 12.6551 -178.5781 3.6946 -178.1069 2.5149 -4.3179 176.3039 -179.6383 -0.139 0.1011 179.6004 -179.801 -0.0293 0.2262 -180.0021 -43.4925 -161.5333 73.4309 -163.369 78.5901 -46.4456 74.6671 -43.3738 -168.4096 -135.9242 42.0953 -14.062 163.9575 107.3812 -74.5993 47.0621 -66.6988 171.0932 162.3045 48.5436 -73.6644 -72.9167 173.3224 51.1143 -36.5798 84.7471 -158.405 145.6389 -93.0342 23.8137 -0.5488 179.9767 178.8497 -0.6248 -179.9192 0.3183 0.6678 -179.0947 -179.3257 0.5681 0.1798 -179.9264 -0.2634 179.8565 179.4899 -0.3901 -179.976 0.2562 0.1316 -179.6362 -179.9856 -0.1023 -0.218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.13969999999983 AuxInfo=1/0/N:23,20,21,17,16,22,18,15,19,14,13,10,9,12,11,4,3,2,1,7,8,5,6/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.2,20.1,21.1,22.1,23.1/rA:37OOOOO1O1O1O1N2NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s6;s7s8;s1;s2s13;s9s13;s3s14;s4s15;s10;s11s18;s18;s19;s12s21;s20s22;s13;s14;s16;s16;s17;s17;s1;s10;s2;s20;s21;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.792904 0.000000 4.803983 2.772014 0.000000 4.487580 5.133503 4.783932 0.000000 7.776540 9.694504 9.587788 6.522684 0.000000 5.967029 7.871599 7.896258 4.429946 2.195154 0.000000 9.077533 9.936157 9.387753 9.449127 6.196667 7.024748 0.000000 9.623041 10.922421 10.475300 9.499448 4.793867 6.212126 2.195261 0.000000 2.903577 4.326152 4.644013 3.225389 5.370468 3.657256 6.909249 7.241962 0.000000 4.152705 5.628911 5.581631 3.388616 4.113364 2.487538 6.321137 6.332219 1.343601 0.000000 6.607769 8.450797 8.359310 5.414114 1.253218 1.253286 5.977409 4.996707 4.126016 2.860936 0.000000 8.726721 9.848391 9.372342 8.810100 4.981735 5.979972 1.254843 1.254755 6.393784 5.622694 4.864529 0.000000 1.421705 2.435377 3.779143 3.265629 7.580049 5.623468 9.069010 9.601768 2.426016 3.667390 6.355026 8.690793 0.000000 2.405240 1.429197 2.399032 3.942969 8.372175 6.551978 8.906019 9.753423 3.019362 4.272285 7.121203 8.718326 1.533294 0.000000 2.384962 3.814252 4.391001 2.388675 6.122341 4.130462 8.203815 8.481403 1.299635 2.267541 4.895503 7.669868 1.530769 2.571002 0.000000 3.774518 2.393526 1.424453 3.495825 8.653605 6.805592 9.287159 10.116291 3.621236 4.605551 7.411096 9.092829 2.548354 1.524216 3.111850 0.000000 3.511359 4.889096 5.232820 1.411974 5.991863 3.817484 9.113129 9.098692 2.504710 2.810685 4.858961 8.431493 2.599381 3.731340 1.518480 3.853150 0.000000 5.111847 6.501207 6.292238 4.699629 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3.737734 2.476717 1.466724 3.772458 6.149615 6.408958 4.803771 6.391794 5.204925 1.446002 0.000000 6.036225 6.107723 5.243692 5.065627 4.833240 4.291310 4.163628 4.804829 2.779986 2.440855 3.828206 3.772399 4.983828 4.689967 4.089371 4.481079 5.147942 1.436350 2.456646 0.000000 8.230854 8.791403 8.032083 5.927752 2.722092 3.631223 3.634949 2.773003 4.877660 3.758951 2.444416 2.479456 7.299026 7.344728 6.049126 7.181541 6.574890 2.490532 1.411332 2.830508 0.000000 8.367792 8.519470 7.432444 6.691813 4.121365 4.804228 2.368567 2.375457 5.037753 4.224410 3.737344 1.472385 7.365267 7.115893 6.317712 6.809866 7.119218 2.848249 2.426061 2.430114 1.399316 0.000000 7.375332 7.250851 6.058232 6.335916 5.008768 5.080632 2.772931 3.660879 4.170829 3.718637 4.291630 2.500353 6.329323 5.887678 5.480207 5.534099 6.511402 2.470896 2.826625 1.391187 2.457565 1.422305 0.000000 2.114604 2.711873 3.982614 3.903818 8.370946 6.357404 9.662125 10.297955 3.063207 4.272734 7.099521 9.342986 1.116673 2.163267 2.152486 2.702723 2.925048 5.394564 6.689323 5.610278 7.857495 7.956342 6.943239 0.000000 2.832830 2.120717 2.821414 5.174092 8.099884 6.531839 7.827983 8.873803 2.708096 3.978755 6.849989 7.761390 2.187913 1.109837 2.775716 2.189726 4.129622 4.557867 5.978688 4.154546 6.827531 6.529818 5.287679 3.083974 0.000000 4.034192 2.759116 2.053643 5.610083 8.991239 7.371549 8.775416 9.830003 3.719602 4.959775 7.756009 8.734294 2.780062 2.186249 3.648744 1.103063 4.926827 5.596412 6.960414 5.258814 7.816914 7.538414 6.333209 2.421178 3.104328 0.000000 4.352673 3.413410 2.157466 5.194026 7.636386 6.279100 7.001265 8.081651 2.656872 3.745785 6.432596 6.960957 2.982469 2.195705 3.216246 1.103699 4.694946 4.068262 5.443058 3.514017 6.166432 5.782367 4.539504 3.175797 2.492026 1.805119 0.000000 2.825701 5.144698 6.681558 2.146442 6.406080 4.253232 9.399052 9.406220 3.024600 3.262723 5.258997 8.734720 3.073136 4.323359 2.147155 5.394461 1.111323 4.533839 5.382150 5.403162 6.722549 7.287056 6.721549 3.684565 4.282374 5.680818 5.328759 0.000000 2.530902 4.780823 6.366872 2.139977 7.306384 5.051297 10.230758 10.332774 3.380889 3.923785 6.132893 9.612814 2.592027 4.125966 2.155487 4.996996 1.104577 5.297902 6.248219 6.098394 7.620162 8.141967 7.478898 2.635823 4.537482 4.931119 5.097920 1.786778 0.000000 0.997267 2.002604 4.574859 5.156718 9.538140 7.520955 10.561749 11.334175 4.199913 5.430973 8.268721 10.331439 1.985273 2.443838 3.225898 3.826342 3.733127 6.508761 7.830406 6.599377 8.962390 8.980350 7.891403 2.451263 2.896529 3.992103 4.548040 3.804504 3.434667 0.000000 4.805982 6.216733 6.558537 1.851646 3.913752 1.897487 7.135107 6.876213 2.118875 1.045309 2.656670 6.311138 4.067821 4.876682 2.561634 5.216005 2.556230 2.113524 2.714852 3.395378 4.116328 4.855479 4.577788 4.513338 4.740510 5.566526 4.574365 2.920367 3.569163 5.718018 0.000000 3.597289 0.995950 2.119787 6.901222 10.425978 8.754944 9.725263 11.023162 4.822561 6.204246 9.157129 9.840581 3.208852 2.002894 4.537822 2.405810 5.745553 6.847688 8.293461 6.338332 9.113370 8.700125 7.363541 3.434978 2.536724 2.735363 3.438056 6.064706 5.697165 2.976615 6.878561 0.000000 5.330901 5.104580 4.186884 5.103490 5.802265 4.952719 4.834789 5.780486 2.387563 2.639400 4.706940 4.662907 4.241627 3.723271 3.629230 3.491277 4.907762 2.163983 3.436414 1.090748 3.921024 3.429463 2.165560 4.891004 3.183827 4.358835 2.592258 5.199278 5.757288 5.782725 3.681737 5.277976 0.000000 9.171001 9.849292 9.116255 6.563390 2.352341 3.930207 3.989624 2.457228 5.854724 4.644162 2.627964 2.705599 8.278735 8.400305 6.967361 8.248132 7.345953 3.476614 2.171680 3.923496 1.092994 2.173675 3.451880 8.815602 7.888451 8.849968 7.227571 7.458917 8.390691 9.939493 4.828747 10.192907 5.013978 0.000000 7.815190 7.337590 5.855387 7.235056 6.065380 6.160834 2.424085 3.978689 4.824543 4.611991 5.383458 2.695072 6.757534 6.075359 6.112544 5.600650 7.278163 3.469080 3.919289 2.173564 3.434410 2.172918 1.093130 7.370739 5.442147 6.452290 4.662260 7.489371 8.197487 8.215362 5.538923 7.308984 2.526402 4.338047 0.000000 5.268619 3.259641 0.990153 7.261519 9.472169 8.280491 7.481418 9.058472 4.537769 5.668231 8.306923 7.806702 4.301082 2.831708 4.989857 2.043064 6.490654 5.778157 7.140253 4.813346 7.611966 6.886928 5.477766 4.636300 2.810329 2.869392 2.335909 6.893482 6.820170 5.054267 6.592949 2.686602 3.754115 8.698540 5.153141 0.000000 4.754752 6.881975 7.938991 0.987545 5.339113 3.096558 9.619610 9.179035 3.838388 3.425081 4.370175 8.738082 4.530122 5.873447 3.299120 6.491297 2.047708 4.616614 5.008930 5.860708 6.411005 7.306238 7.079778 4.691665 6.012255 6.543366 6.175496 2.382917 2.504255 5.737807 2.503864 7.731357 5.978036 6.927083 8.023818 8.210700 0.000000 0.3466764 0.1327475 0.0984846 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= 246 247 248 248 248 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 13861 NPrTT= 72156 LenC2= 11308 LenP2D= 35513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 248 248 248 248 248 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1245.97611838695 -1245.90896368989 0.067154697053 -1239.34655322009 6.562410469799 -1239.34663100788 -0.000077787781 -1157.84821724242 81.498413765457 -1193.34797109392 -35.499753851498 -1229.93962983457 -36.591658740651 -1240.34710850023 -10.407478665659 -1244.62203852268 -4.274930022458 -1239.75576749994 4.866271022743 -1241.92663579260 -2.170868292660 -1246.32531391726 -4.398678124657 -1245.88888360425 0.436430313005 -1246.28646997601 -0.397586371760 -1246.50453512873 -0.218065152718 -1246.53869778145 -0.034162652722 -1246.57158254895 -0.032884767500 -1246.60567132101 -0.034088772052 -1246.60802992081 -0.002358599809 -1246.60832276728 -0.000292846470 -1246.60834492885 -0.000022161568 -1246.60836045600 -0.000015527148 -1246.60836678345 -0.000006327452 -1246.60837033684 -0.000003553393 -1246.60837092982 -0.000000592975 -1246.60837126385 -0.000000334035 -1246.60837132056 -0.000000056702 -1246.60837132395 -0.000000003391 -1246.60837132481 -0.000000000860 -1246.60837132495 -0.000000000146 -1246.60837132496 -0.000000000011 -1246.60837132 31 1.243264273336e+03 -6.873344416276e+03 2.406915817766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 2818572288 MDV= 2260186195 LenX= 2260186195 LenY= 2260119190 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.44251878e-01 3.74254943e-01 5.51202726e-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 8 8 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 -0.013472510 0.011626367 -0.031069757 0.001220615 -0.017675219 -0.016799000 -0.019160299 -0.014998371 0.018519783 -0.022005693 0.003999431 0.032222741 0.042404731 0.021854089 -0.003313917 -0.053767461 0.034500627 0.005298978 -0.007722743 -0.051599318 0.000325063 0.038311540 0.035283588 -0.000988514 -0.009112414 -0.032181586 -0.002080931 0.027928663 -0.012041502 0.003712659 0.022401131 -0.013275766 -0.000122865 0.004657858 0.000852663 -0.000028126 0.019519827 0.000154767 0.011175641 -0.002024608 0.010793864 0.013002287 -0.027435119 0.011301243 0.000716646 0.009087657 0.006063508 0.000201099 0.003965981 -0.002043908 -0.032291419 -0.043634465 0.008068692 -0.000109723 0.012150626 -0.013618156 0.004620445 0.007469357 -0.019965246 -0.003306113 0.014728669 0.002881934 0.000780409 -0.018697378 0.018223497 -0.000445480 -0.021074491 -0.012520500 0.000005885 -0.004752496 0.003811305 0.000463963 0.006689429 -0.002731957 -0.002427512 -0.005012642 0.002799806 0.001290209 0.007235369 0.012637001 0.001965510 0.010320832 0.008354803 -0.006088052 -0.004211503 0.001969459 0.000580564 0.012506495 -0.010531939 -0.005672158 0.005408630 0.017730498 -0.003529866 -0.017317252 0.005831025 -0.000300458 -0.005071797 0.003163003 -0.001038466 0.002912857 0.002926062 -0.000196022 0.005775074 -0.003764385 0.000589965 0.010874380 -0.012885377 -0.000913765 0.008903148 -0.004994003 0.015250296 0.053767461 0.015994535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1246.67565855650 -1246.67566742687 -0.000008870372 -1246.67566741033 0.000000016545 -1246.67566743281 -0.000000022485 -1246.67566749642 -0.000000063609 -1246.67566752042 -0.000000024000 -1246.67566752100 -0.000000000582 -1246.67566752113 -0.000000000125 -1246.67566752118 -0.000000000048 -1246.67566752 9 1.241390780194e+03 -6.828063759417e+03 2.386504137513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072954. IVT= 221928 IEndB= 221928 NGot= 2818572288 MDV= 2260186195 LenX= 2260186195 LenY= 2260119190 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= 33411 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.812505 -18.811888 -18.805190 -18.802112 -18.802040 -18.800919 -18.784610 -18.775690 -14.225098 -14.214309 -14.088251 -14.075288 -10.013448 -10.000067 -9.988716 -9.988202 -9.987196 -9.987106 -9.980750 -9.974873 -9.961930 -9.959109 -9.950250 -1.120844 -1.111082 -0.984735 -0.975877 -0.965643 -0.961064 -0.955751 -0.955670 -0.932807 -0.858097 -0.819999 -0.775698 -0.745099 -0.722484 -0.699247 -0.673416 -0.654878 -0.640262 -0.607277 -0.585213 -0.563333 -0.549649 -0.527027 -0.509531 -0.498935 -0.494310 -0.488552 -0.483595 -0.481437 -0.477005 -0.471772 -0.463337 -0.462964 -0.448360 -0.445358 -0.436622 -0.429888 -0.424586 -0.416260 -0.411083 -0.406744 -0.386000 -0.373580 -0.364779 -0.359619 -0.342062 -0.321095 -0.317900 -0.312184 -0.299585 -0.284401 -0.283772 -0.278827 -0.273074 -0.268941 -0.268563 -0.260529 -0.258452 -0.251060 -0.244548 -0.241128 -0.236203 -0.224115 -0.151367 -0.141299 -0.091829 -0.066084 -0.042578 -0.011403 0.008228 0.021599 0.037291 0.062473 0.065740 0.068889 0.076048 0.082177 0.084052 0.089862 0.096091 0.104028 0.110306 0.118180 0.118913 0.123668 0.131877 0.136604 0.140986 0.147677 0.151356 0.157694 0.163322 0.169713 0.174500 0.185681 0.191982 0.202675 0.206510 0.223660 0.226937 0.233557 0.241259 0.248831 0.262374 0.271244 0.274521 0.284058 0.294200 0.296260 0.299736 0.302135 0.310649 0.315039 0.324088 0.326591 0.339517 0.344169 0.358050 0.360782 0.363736 0.367166 0.371362 0.372470 0.380605 0.390995 0.407487 0.411121 0.427846 0.437164 0.440068 0.457993 0.465634 0.469322 0.482110 0.489439 0.501987 0.517762 0.531771 0.546252 0.547619 0.552365 0.567634 0.574678 0.591067 0.594151 0.606655 0.608249 0.616203 0.620062 0.626012 0.639654 0.654483 0.657790 0.664539 0.670495 0.680778 0.690485 0.723995 0.728839 0.739990 0.766001 0.774984 0.775800 0.781866 0.805135 0.810861 0.817113 0.829083 0.839381 0.848980 0.858468 0.876758 0.882478 0.896371 0.908907 0.918790 0.939280 0.956992 0.967193 0.973344 0.984475 0.990684 1.011633 1.033369 1.061659 1.063526 1.072598 1.094133 1.100147 1.110457 1.116719 1.141227 1.172211 1.224332 1.246038 1.255239 1.293514 1.324363 1.340767 1.371645 1.383258 1.411657 1.445839 1.512237 1.554423 1.587758 1.600713 1.632568 1.683557 1.737681 1.754618 1.793668 22.210205 22.383238 22.465474 22.523386 22.544364 22.559040 22.592741 22.609896 22.622687 22.671069 22.731753 31.324296 31.351733 31.467090 31.523225 41.434216 41.443959 41.448340 41.452932 41.499443 41.501731 41.545391 41.566008 29.116598 29.116671 29.118659 29.116775 29.116951 29.119200 29.118444 29.118317 22.046954 22.046816 22.043753 22.045878 15.955618 15.954106 15.958125 15.958346 15.953895 15.954205 15.958534 15.958751 15.952829 15.954093 15.953861 2.480007 2.489523 2.157603 2.377847 2.681137 2.533447 2.810272 2.523988 2.688636 1.757120 1.851815 1.945087 1.782638 1.826264 1.734663 2.052102 1.840106 1.879837 1.631559 1.640317 1.867606 1.819260 1.831306 1.566946 2.341863 1.653887 1.530931 1.641570 1.812748 2.049074 1.709808 1.713449 1.464473 2.131712 1.663543 1.869560 1.318841 2.086592 1.384442 1.389217 1.570340 1.762145 1.417586 1.492507 1.327581 2.157612 1.982235 2.199503 2.218428 1.531980 1.656740 2.115586 2.199954 2.307491 2.366900 2.255549 2.371949 2.254279 2.429258 2.310590 2.584168 2.246222 1.768608 2.459213 2.399307 1.822477 1.898437 2.030357 1.701615 1.623265 2.052984 2.581814 2.853762 2.079942 1.981961 2.384160 2.020305 1.961396 1.651964 1.440765 2.000863 1.663736 1.662606 1.745144 1.725215 1.812098 1.871078 2.529759 2.142011 2.175226 2.060366 2.003095 1.843988 2.002807 1.632783 1.752236 2.059991 2.111915 2.156161 2.247856 1.425925 1.574600 2.315938 1.635163 1.714474 1.677052 1.694032 1.691259 1.555286 1.593569 1.675977 1.607530 2.205068 2.032102 1.607630 1.646830 2.345865 2.252936 1.987911 2.127345 1.958119 2.062743 2.054404 1.985449 1.964418 2.246265 1.881874 2.122916 2.809674 2.408818 1.845038 2.211982 2.043060 2.147496 1.920701 2.335832 2.578616 2.706911 2.172072 2.483048 2.172753 2.875378 2.462284 2.692974 2.614542 2.283293 2.135991 2.376483 2.346162 2.339720 2.443233 2.490184 2.588496 2.461314 2.498733 2.397237 2.562659 2.603081 2.387494 2.359262 2.509628 2.671342 2.642263 2.830182 2.615989 2.723170 2.577895 3.022235 2.618559 2.729155 2.766827 2.826747 2.646590 2.837121 2.703129 2.823520 2.830902 2.753328 2.797759 2.967948 2.796966 2.772539 2.849416 2.756993 2.836054 2.894532 2.811582 2.779933 2.890182 2.868532 2.901736 2.818565 2.677215 2.975795 2.795134 2.787441 3.077828 3.046861 3.798709 3.811373 3.580244 3.631612 3.626270 4.200844 4.690047 4.799564 4.782606 4.804203 4.846831 4.735260 5.285155 5.310781 57.413968 57.420210 57.409413 57.412367 57.404687 57.393340 57.385020 57.392361 57.385722 57.400291 57.384006 80.066330 80.067007 80.091119 80.046467 105.851918 105.851927 105.851240 105.849245 105.848229 105.848349 105.838204 105.836993 1.241390780194D+03 PT24197.500S 2017-07-20T16:08:17.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O 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 -0.390021 -0.369871 -0.387774 -0.376438 -0.173476 -0.242728 -0.193436 -0.192535 0.005440 -0.440191 0.034496 0.022785 -0.235178 -0.169209 0.123327 -0.364483 -0.517243 0.335602 0.262901 -0.294846 -0.510652 0.461605 -0.399682 0.236444 0.226593 0.220540 0.198170 0.230238 0.258928 0.349849 0.348172 0.334871 0.280649 0.343832 0.301503 0.333425 0.348392 0.00000 -18.80092 -18.78461 -18.77569 -14.22510 -14.21431 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0.24126 0.24883 0.26237 0.27124 0.27452 0.28406 0.29420 0.29626 0.29974 0.30214 0.31065 0.31504 0.32409 0.32659 0.33952 0.34417 0.35805 0.36078 0.36374 0.36717 0.37136 0.37247 0.38060 0.39099 0.40749 0.41112 0.42785 0.43716 0.44007 0.45799 0.46563 0.46932 0.48211 0.48944 0.50199 0.51776 0.53177 0.54625 0.54762 0.55237 0.56763 0.57468 0.59107 0.59415 0.60665 0.60825 0.61620 0.62006 0.62601 0.63965 0.65448 0.65779 0.66454 0.67049 0.68078 0.69049 0.72399 0.72884 0.73999 0.76600 0.77498 0.77580 0.78187 0.80514 0.81086 0.81711 0.82908 0.83938 0.84898 0.85847 0.87676 0.88248 0.89637 0.90891 0.91879 0.93928 0.95699 0.96719 0.97334 0.98448 0.99068 1.01163 1.03337 1.06166 1.06353 1.07260 1.09413 1.10015 1.11046 1.11672 1.14123 1.17221 1.22433 1.24604 1.25524 1.29351 1.32436 1.34077 1.37164 1.38326 1.41166 1.44584 1.51224 1.55442 1.58776 1.60071 1.63257 1.68356 1.73768 1.75462 1.79367 22.21021 22.38324 22.46547 22.52339 22.54436 22.55904 22.59274 22.60990 22.62269 22.67107 22.73175 31.32430 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0.50138 1.13230 0.85957 0.93753 0.92126 1.19314 1.03380 1.22370 0.43783 0.28520 0.46751 1.13276 0.85881 0.99206 0.93259 0.94257 1.29552 1.04791 0.21692 0.40669 0.36721 1.13273 0.85887 0.98387 0.94148 1.01666 1.21223 1.06810 0.25438 0.38770 0.40021 1.13276 0.85883 0.99094 0.92886 1.36480 0.87315 1.04770 0.45219 0.18790 0.37697 1.13277 0.85882 0.99173 0.92974 0.99378 1.24787 1.04322 0.25047 0.38635 0.37048 1.15984 0.83012 0.89345 0.78810 0.85680 1.14034 0.88639 -0.05334 0.25349 0.28663 1.15917 0.83096 0.83044 0.78049 0.90741 1.04190 1.13688 0.09466 0.22860 0.42654 1.15965 0.83048 0.89174 0.65000 0.94164 0.99704 0.97290 0.04440 0.17898 0.31119 1.15965 0.83048 0.89328 0.64544 0.98485 0.96034 0.96703 0.13996 0.09040 0.31304 1.17441 0.81398 0.74085 0.59761 0.86124 0.87285 0.82805 0.13801 0.06737 0.06202 1.17445 0.81400 0.74860 0.52565 0.76001 0.87683 0.90830 -0.00522 0.10950 0.15969 1.17441 0.81405 0.77278 0.36567 0.88713 0.89984 0.76060 -0.07109 0.03715 0.20095 1.17441 0.81422 0.74517 0.61935 0.97508 0.69621 0.91696 0.28640 0.05253 0.12217 1.17436 0.81417 0.74391 0.64281 0.86786 0.84136 0.89493 0.16046 0.11141 0.15080 1.17439 0.81398 0.77141 0.31653 0.86721 0.92919 0.77686 -0.04503 -0.07367 0.17374 1.17429 0.81397 0.75559 0.37264 0.93225 0.77415 0.89162 -0.14799 -0.06142 0.23759 1.17431 0.81408 0.75029 0.54880 0.96030 0.88872 0.78756 0.08863 0.02507 0.24612 1.17436 0.81396 0.75590 0.61542 0.96680 0.92925 0.72529 0.16290 0.17075 0.18644 1.17433 0.81401 0.76333 0.36085 0.82875 0.90072 0.86504 -0.13904 -0.24272 0.22692 1.17440 0.81399 0.75738 0.57405 0.90655 0.97542 0.72549 0.08562 0.15391 0.20782 0.50986 0.27549 0.51383 0.26542 0.51368 0.25338 0.51189 0.24254 0.50503 0.24828 0.51083 0.22256 0.46647 0.14383 0.44686 0.10436 0.46690 0.15195 0.51008 0.21809 0.49601 0.16765 0.50559 0.20494 0.48605 0.16043 0.47976 0.13898 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 O O 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 -0.478181 -0.512391 -0.453499 -0.491845 -0.193048 -0.256239 -0.214100 -0.205235 -0.041822 -0.437047 0.021969 0.015535 -0.156392 -0.071819 0.158498 -0.402489 -0.402075 0.295393 0.257312 -0.283880 -0.501071 0.447812 -0.374636 0.214645 0.220745 0.232941 0.245569 0.246685 0.266605 0.389700 0.448787 0.381154 0.271831 0.336336 0.289474 0.353519 0.381260 0.00000 -2.89411228e+00 1.08693546e-01 -3.82865986e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.3561 0.2763 -0.9731 7.4253 -172.3399 -134.3583 -135.5891 0.7448 -5.0015 0.6636 -24.9108 13.0708 11.8400 0.7448 -5.0015 0.6636 -151.5744 21.9246 -42.9610 -102.1721 72.7747 -25.7093 26.9993 1.9091 -52.6176 -9.8040 -10142.6173 -3127.3898 -370.9636 349.7237 -519.0049 -48.9270 110.0679 -356.4951 86.6483 -2353.4332 -1543.8110 -635.8375 136.4339 -65.4650 7.4993 0 -1246.6756675 9.069E-9 1.391E-5 -18.5205607,9.7178426,8.8027181,0.5537189,-3.7184643,0.4933843 C01 [X(C11H14N4O8)] -2.8941123 0.1086935 -0.382866 @ 0.000009068 0.000024099 -0.000022322 -0.000006536 -0.000001967 0.000001585 -0.000002476 0.000001014 0.000002562 -0.000015880 -0.000006090 -0.000016026 -0.000019610 -0.000001131 -0.000005630 -0.000043659 0.000032863 0.000002410 -0.000003322 0.000004557 -0.000003696 -0.000003196 0.000001553 0.000000063 0.000011254 -0.000006420 -0.000005129 0.000001459 -0.000017506 0.000008984 0.000068815 -0.000056761 0.000003801 0.000010074 -0.000009547 0.000007309 0.000000822 0.000007175 0.000039851 0.000008727 -0.000015204 -0.000010981 -0.000015695 0.000012300 -0.000011924 -0.000006863 -0.000002547 0.000004900 0.000027347 0.000011035 0.000021032 -0.000003662 0.000009304 -0.000008605 -0.000017644 0.000034787 0.000000985 0.000007513 -0.000008856 0.000003384 0.000007382 -0.000019007 0.000002054 -0.000005079 0.000016791 -0.000000585 -0.000008314 -0.000001838 -0.000000074 0.000001452 -0.000009120 -0.000010278 -0.000003292 0.000005363 0.000001439 0.000002803 -0.000003068 -0.000001958 -0.000001669 0.000001305 -0.000004099 0.000001655 0.000001029 -0.000001117 -0.000001005 0.000000217 -0.000001684 -0.000004634 -0.000017647 0.000006669 0.000000251 0.000007485 -0.000000341 0.000006106 0.000004264 -0.000001926 -0.000002358 0.000001675 -0.000000765 -0.000000474 0.000001932 0.000000974 -0.000000038 -0.000000153 0.000000142 0.000001565 0.000000752 -0.000000731 -0.000000886 -0.000002636 -0.000000272 316.13969999999983 AuxInfo=1/0/N:23,20,21,17,16,22,18,15,19,14,13,10,9,12,11,4,3,2,1,7,8,5,6/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.2,20.1,21.1,22.1,23.1/rA:37OOOOO1O1O1O1N2NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s6;s7s8;s1;s2s13;s9s13;s3s14;s4s15;s10;s11s18;s18;s19;s12s21;s20s22;s13;s14;s16;s16;s17;s17;s1;s10;s2;s20;s21;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000146743 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H14N4O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.13969999999983 0 1 AuxInfo=1/0/N:23,20,21,17,16,22,18,15,19,14,13,10,9,12,11,4,3,2,1,7,8,5,6/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.2,20.1,21.1,22.1,23.1/rA:37OOOOO1O1O1O1N2NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s6;s7s8;s1;s2s13;s9s13;s3s14;s4s15;s10;s11s18;s18;s19;s12s21;s20s22;s13;s14;s16;s16;s17;s17;s1;s10;s2;s20;s21;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1249.inp" -scrdir="/scratch/" chk=000146743-Freq.chk nprocshared=8 mem=21GB #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 000146743 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 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000131 0.000033 0.047688 0.011384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.454408e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1953.4931934450 258 608 258 86 86 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 37 37 37 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 0 316.13969999999983 AuxInfo=1/0/N:23,20,21,17,16,22,18,15,19,14,13,10,9,12,11,4,3,2,1,7,8,5,6/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.2,20.1,21.1,22.1,23.1/rA:37OOOOO1O1O1O1N2NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s6;s7s8;s1;s2s13;s9s13;s3s14;s4s15;s10;s11s18;s18;s19;s12s21;s20s22;s13;s14;s16;s16;s17;s17;s1;s10;s2;s20;s21;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.604450 0.000000 4.843584 2.722135 0.000000 4.187291 6.097591 6.991567 0.000000 8.637083 9.887269 9.691196 5.262100 0.000000 6.576130 8.100953 8.327707 2.999231 2.277353 0.000000 10.098512 9.758053 8.208549 8.951589 6.261274 7.169880 0.000000 10.701434 10.877590 9.661652 8.693767 4.780981 6.305942 2.286047 0.000000 3.483215 4.249933 4.487143 2.917429 5.656037 3.951917 6.943257 7.366344 0.000000 4.613343 5.635508 5.722369 2.639047 4.262679 2.635186 6.390507 6.420483 1.395772 0.000000 7.376962 8.605673 8.485725 4.149011 1.288944 1.307058 6.064640 5.030457 4.371763 2.976957 0.000000 9.762394 9.747851 8.441732 8.147766 5.009051 6.098078 1.295211 1.292323 6.472089 5.696712 4.922094 0.000000 1.471660 2.373476 3.843155 3.731314 7.918552 5.949397 9.065669 9.725721 2.425361 3.716139 6.632004 8.754127 0.000000 2.465238 1.474410 2.455392 5.007592 8.467067 6.753098 8.481061 9.485340 2.833140 4.221690 7.189360 8.385809 1.545056 0.000000 2.385705 3.769649 4.727228 2.431545 6.436360 4.434680 8.252655 8.620726 1.315778 2.328707 5.155647 7.763838 1.517845 2.599678 0.000000 3.840377 2.446562 1.482527 5.538799 8.547398 7.026394 7.982632 9.127175 3.189130 4.466842 7.308116 7.988386 2.596750 1.539997 3.349462 0.000000 2.747293 4.865710 6.181113 1.472886 6.325705 4.104500 9.242056 9.289893 2.547575 2.908949 5.128273 8.589818 2.559094 3.943636 1.520800 4.791492 0.000000 5.773388 6.427188 6.028717 3.914767 3.706799 2.862016 5.048069 5.066929 2.388349 1.376321 2.552970 4.320615 4.811733 4.972447 3.575263 4.978250 4.277829 0.000000 7.036571 7.859882 7.426455 4.520565 2.377534 2.382184 4.794384 4.183912 3.737734 2.476717 1.466724 3.772457 6.149614 6.408959 4.803771 6.391794 5.204925 1.446002 0.000000 6.036225 6.107723 5.243692 5.065627 4.833240 4.291309 4.163629 4.804829 2.779986 2.440855 3.828206 3.772398 4.983827 4.689967 4.089370 4.481079 5.147942 1.436350 2.456646 0.000000 8.230854 8.791403 8.032084 5.927753 2.722092 3.631223 3.634950 2.773003 4.877661 3.758952 2.444417 2.479456 7.299026 7.344728 6.049126 7.181542 6.574890 2.490533 1.411332 2.830509 0.000000 8.367792 8.519471 7.432445 6.691814 4.121365 4.804228 2.368567 2.375456 5.037754 4.224410 3.737344 1.472385 7.365267 7.115894 6.317712 6.809867 7.119218 2.848250 2.426060 2.430114 1.399316 0.000000 7.375333 7.250852 6.058233 6.335916 5.008767 5.080631 2.772931 3.660879 4.170830 3.718636 4.291630 2.500352 6.329322 5.887679 5.480207 5.534099 6.511402 2.470896 2.826624 1.391187 2.457565 1.422305 0.000000 2.114605 2.711873 3.982614 3.903818 8.370946 6.357404 9.662124 10.297954 3.063206 4.272733 7.099520 9.342985 1.116673 2.163267 2.152486 2.702722 2.925048 5.394563 6.689323 5.610278 7.857495 7.956342 6.943239 0.000000 2.832830 2.120717 2.821414 5.174092 8.099884 6.531838 7.827983 8.873802 2.708096 3.978754 6.849989 7.761389 2.187913 1.109838 2.775716 2.189726 4.129622 4.557866 5.978688 4.154546 6.827531 6.529818 5.287679 3.083975 0.000000 4.034192 2.759116 2.053643 5.610083 8.991238 7.371549 8.775416 9.830002 3.719602 4.959774 7.756009 8.734293 2.780061 2.186249 3.648743 1.103062 4.926827 5.596411 6.960413 5.258814 7.816915 7.538414 6.333208 2.421178 3.104327 0.000000 4.352673 3.413410 2.157466 5.194027 7.636386 6.279100 7.001266 8.081651 2.656872 3.745785 6.432597 6.960957 2.982468 2.195705 3.216247 1.103698 4.694947 4.068262 5.443059 3.514018 6.166433 5.782367 4.539505 3.175796 2.492026 1.805118 0.000000 2.825702 5.144698 6.681558 2.146442 6.406081 4.253232 9.399052 9.406220 3.024600 3.262723 5.258998 8.734720 3.073136 4.323359 2.147155 5.394461 1.111323 4.533839 5.382150 5.403163 6.722549 7.287057 6.721550 3.684565 4.282374 5.680818 5.328760 0.000000 2.530901 4.780822 6.366872 2.139978 7.306385 5.051297 10.230759 10.332774 3.380889 3.923785 6.132893 9.612814 2.592027 4.125966 2.155487 4.996995 1.104577 5.297902 6.248220 6.098394 7.620163 8.141968 7.478898 2.635823 4.537483 4.931119 5.097920 1.786778 0.000000 0.997266 2.002604 4.574860 5.156718 9.538140 7.520955 10.561750 11.334174 4.199913 5.430973 8.268721 10.331439 1.985273 2.443838 3.225898 3.826342 3.733127 6.508761 7.830406 6.599377 8.962390 8.980351 7.891403 2.451263 2.896530 3.992102 4.548040 3.804503 3.434667 0.000000 4.805983 6.216733 6.558538 1.851646 3.913751 1.897487 7.135107 6.876212 2.118874 1.045309 2.656670 6.311137 4.067821 4.876682 2.561634 5.216005 2.556230 2.113524 2.714852 3.395378 4.116328 4.855479 4.577788 4.513338 4.740510 5.566526 4.574366 2.920367 3.569164 5.718018 0.000000 3.597289 0.995950 2.119787 6.901222 10.425978 8.754943 9.725264 11.023162 4.822561 6.204246 9.157130 9.840580 3.208852 2.002894 4.537823 2.405810 5.745554 6.847688 8.293461 6.338332 9.113371 8.700126 7.363541 3.434979 2.536725 2.735363 3.438056 6.064706 5.697165 2.976616 6.878562 0.000000 5.330901 5.104579 4.186884 5.103490 5.802265 4.952719 4.834789 5.780486 2.387563 2.639399 4.706941 4.662906 4.241626 3.723271 3.629229 3.491277 4.907762 2.163983 3.436414 1.090749 3.921025 3.429464 2.165560 4.891003 3.183826 4.358834 2.592259 5.199278 5.757288 5.782725 3.681737 5.277976 0.000000 9.171001 9.849291 9.116255 6.563390 2.352341 3.930207 3.989624 2.457228 5.854724 4.644162 2.627965 2.705599 8.278734 8.400304 6.967360 8.248131 7.345952 3.476614 2.171679 3.923495 1.092992 2.173674 3.451879 8.815601 7.888450 8.849967 7.227571 7.458917 8.390691 9.939493 4.828747 10.192906 5.013978 0.000000 7.815189 7.337590 5.855387 7.235056 6.065379 6.160833 2.424085 3.978689 4.824544 4.611991 5.383458 2.695072 6.757533 6.075359 6.112543 5.600650 7.278163 3.469080 3.919289 2.173564 3.434410 2.172919 1.093131 7.370739 5.442147 6.452290 4.662260 7.489371 8.197487 8.215362 5.538922 7.308984 2.526402 4.338047 0.000000 5.268619 3.259640 0.990152 7.261519 9.472168 8.280490 7.481418 9.058471 4.537769 5.668230 8.306923 7.806702 4.301081 2.831707 4.989856 2.043064 6.490654 5.778156 7.140253 4.813346 7.611966 6.886929 5.477767 4.636299 2.810329 2.869392 2.335908 6.893482 6.820169 5.054267 6.592949 2.686601 3.754114 8.698539 5.153141 0.000000 4.754752 6.881975 7.938991 0.987545 5.339113 3.096559 9.619611 9.179035 3.838388 3.425081 4.370175 8.738082 4.530122 5.873448 3.299120 6.491297 2.047708 4.616614 5.008930 5.860708 6.411006 7.306238 7.079778 4.691665 6.012255 6.543366 6.175497 2.382917 2.504256 5.737807 2.503864 7.731357 5.978036 6.927083 8.023818 8.210700 0.000000 C11H14N4O8 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 0 316.13969999999983 AuxInfo=1/0/N:23,20,21,17,16,22,18,15,19,14,13,10,9,12,11,4,3,2,1,7,8,5,6/E:(20,21)(22,23)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,13.2,20.1,21.1,22.1,23.1/rA:37OOOOO1O1O1O1N2NNNCCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5s6;s7s8;s1;s2s13;s9s13;s3s14;s4s15;s10;s11s18;s18;s19;s12s21;s20s22;s13;s14;s16;s16;s17;s17;s1;s10;s2;s20;s21;s23;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3466764 0.1327475 0.0984846 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= 13861 NPrTT= 72156 LenC2= 11308 LenP2D= 35513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.23D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 247 247 248 248 248 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1246.06327151752 -1246.16173485601 -0.098463338484 -1243.88635361766 2.275381238347 -1244.38240939281 -0.496055775144 -1243.70657628836 0.675833104444 -1246.59343636015 -2.886860071793 -1246.36537706917 0.228059290985 -1246.54809365599 -0.182716586818 -1246.63425588365 -0.086162227664 -1246.66426605289 -0.030010169239 -1246.67276803868 -0.008501985791 -1246.67523654674 -0.002468508064 -1246.67562693081 -0.000390384064 -1246.67567805463 -0.000051123822 -1246.67568086844 -0.000002813810 -1246.67567615230 0.000004716142 -1246.67567480767 0.000001344624 -1246.67567640133 -0.000001593653 -1246.67567643286 -0.000000031530 -1246.67567665415 -0.000000221289 -1246.67567666367 -0.000000009522 -1246.67567666553 -0.000000001861 -1246.67567666598 -0.000000000446 -1246.67567666601 -0.000000000032 -1246.67567666600 0.000000000006 -1246.67567667 25 1.241390632067e+03 -6.828063472513e+03 2.386503970335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567073378. IVT= 222352 IEndB= 222352 NGot= 2818572288 MDV= 2260185771 LenX= 2260185771 LenY= 2260118766 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= 33411 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 2818571656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566862108. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 1.49D+03 2.93D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.27D+03 8.49D+00. 111 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 2.91D+00 1.55D-01. 111 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 2.72D-03 4.41D-03. 97 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 5.07D-07 5.11D-05. 19 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 5.38D-11 8.74D-07. 2 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 1.82D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 562 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.035 -33.499 237.101 3.504 4.579 90.851 763.874 -72.602 547.317 7.779 20.687 147.189 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2709.200S 2017-07-20T16:14:10.000+02:00 -18.81250 -18.81189 -18.80518 -18.80211 -18.80204 -18.80092 -18.78461 -18.77569 -14.22510 -14.21431 -14.08825 -14.07531 -10.01345 -10.00007 -9.98872 -9.98820 -9.98720 -9.98712 -9.98075 -9.97487 -9.96193 -9.95911 -9.95025 -1.12085 -1.11108 -0.98474 -0.97588 -0.96564 -0.96106 -0.95575 -0.95567 -0.93281 -0.85810 -0.82000 -0.77570 -0.74510 -0.72248 -0.69925 -0.67342 -0.65488 -0.64026 -0.60728 -0.58521 -0.56333 -0.54965 -0.52703 -0.50953 -0.49894 -0.49431 -0.48855 -0.48360 -0.48144 -0.47701 -0.47177 -0.46334 -0.46296 -0.44836 -0.44536 -0.43662 -0.42989 -0.42459 -0.41626 -0.41109 -0.40675 -0.38600 -0.37358 -0.36478 -0.35962 -0.34206 -0.32109 -0.31790 -0.31218 -0.29959 -0.28440 -0.28377 -0.27883 -0.27307 -0.26894 -0.26856 -0.26053 -0.25845 -0.25106 -0.24455 -0.24113 -0.23620 -0.22412 -0.15137 -0.14130 -0.09183 -0.06609 -0.04258 -0.01141 0.00823 0.02159 0.03729 0.06247 0.06573 0.06889 0.07605 0.08218 0.08404 0.08986 0.09609 0.10403 0.11031 0.11818 0.11890 0.12366 0.13188 0.13660 0.14098 0.14767 0.15136 0.15770 0.16331 0.16971 0.17450 0.18566 0.19198 0.20266 0.20651 0.22366 0.22693 0.23355 0.24127 0.24882 0.26238 0.27125 0.27451 0.28408 0.29420 0.29627 0.29974 0.30213 0.31066 0.31502 0.32406 0.32659 0.33954 0.34416 0.35804 0.36076 0.36372 0.36717 0.37134 0.37248 0.38061 0.39099 0.40749 0.41111 0.42783 0.43716 0.44006 0.45798 0.46562 0.46932 0.48208 0.48942 0.50198 0.51776 0.53177 0.54626 0.54761 0.55235 0.56763 0.57465 0.59105 0.59415 0.60665 0.60821 0.61619 0.62006 0.62598 0.63965 0.65447 0.65779 0.66454 0.67049 0.68078 0.69049 0.72400 0.72884 0.74000 0.76600 0.77499 0.77579 0.78186 0.80514 0.81086 0.81711 0.82909 0.83938 0.84898 0.85847 0.87674 0.88247 0.89638 0.90890 0.91879 0.93928 0.95700 0.96719 0.97335 0.98449 0.99068 1.01163 1.03337 1.06166 1.06351 1.07259 1.09414 1.10015 1.11046 1.11671 1.14122 1.17221 1.22433 1.24606 1.25522 1.29351 1.32436 1.34076 1.37164 1.38325 1.41165 1.44579 1.51222 1.55441 1.58776 1.60071 1.63257 1.68356 1.73769 1.75462 1.79368 22.21020 22.38323 22.46547 22.52338 22.54436 22.55904 22.59274 22.60989 22.62268 22.67107 22.73175 31.32429 31.35173 31.46708 31.52322 41.43421 41.44396 41.44834 41.45293 41.49944 41.50173 41.54539 41.56601 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 O O 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 -0.478170 -0.512405 -0.453492 -0.491878 -0.193045 -0.256240 -0.214103 -0.205236 -0.041718 -0.437072 0.021986 0.015533 -0.156421 -0.071733 0.158292 -0.402573 -0.401984 0.295420 0.257289 -0.283797 -0.501089 0.447832 -0.374668 0.214654 0.220739 0.232949 0.245590 0.246666 0.266592 0.389699 0.448795 0.381163 0.271820 0.336356 0.289476 0.353523 0.381250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O O N N N N C C C C C C C C C C C -0.088471 -0.131242 -0.099969 -0.110628 -0.193045 -0.256240 -0.214103 -0.205236 -0.041718 0.011722 0.021986 0.015533 0.058233 0.149006 0.158292 0.075967 0.111275 0.295420 0.257289 -0.011977 -0.164733 0.447832 -0.085192 0.00000 -2.91737706e+00 8.15737196e-02 -1.26611218e-01 3.42035491e+02 -3.34985575e+01 2.37100570e+02 3.50427530e+00 4.57888185e+00 9.08507292e+01 -4.4166 -0.0004 0.0002 0.0007 3.4488 4.8920 18.4338 32.5516 41.3958 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1607 32.5220 41.3645 46.9854 60.5491 65.5416 76.0474 86.3595 96.0012 116.8834 129.9905 156.9448 161.0067 177.6705 194.8393 235.5823 260.2266 288.8085 301.9799 309.2590 320.0461 322.5698 339.1726 356.5661 376.8562 390.8049 409.0438 438.6531 454.6870 479.0844 506.6071 518.6540 523.3279 534.1085 555.1480 577.1380 611.8755 645.4400 653.9428 669.1717 707.1891 730.3250 733.1079 755.0547 811.7006 851.3217 854.0295 856.8166 885.6208 923.3980 950.6457 958.9455 966.4781 973.0872 991.3455 1003.5546 1015.6416 1042.2296 1055.4002 1067.8490 1087.2167 1111.1919 1135.0715 1138.6079 1160.2410 1176.0238 1184.4884 1213.0134 1217.0870 1231.3004 1236.2734 1248.3116 1286.2301 1290.6964 1303.0625 1320.1946 1339.9461 1355.5520 1358.8509 1380.1452 1383.1548 1389.0757 1415.8016 1446.6332 1450.9139 1459.9348 1461.0304 1514.2922 1571.8438 1605.1437 1625.0098 2901.8169 2963.7817 2983.1878 3026.7167 3047.8474 3101.2524 3154.6836 3178.6553 3187.9846 3202.2174 3476.0071 3484.8005 3574.3404 3611.9284 7.1573 6.7791 6.9055 6.8833 12.2704 4.8863 8.0304 3.6326 3.6250 5.8790 4.5757 9.9327 5.7082 6.3448 7.8645 6.1474 5.8820 2.3461 1.3698 5.0660 4.0633 3.3212 3.4378 6.9875 3.5136 4.2316 5.8120 4.1414 3.5795 6.4969 7.1512 3.6864 1.9067 1.7621 1.2397 2.3544 5.8904 6.3579 7.5737 10.1599 7.4941 5.4974 5.3516 12.4592 4.6454 1.5300 2.4873 3.0314 6.3555 6.0494 1.9122 1.8897 1.4142 2.8755 4.2750 1.3235 1.8352 2.8804 2.3034 3.5494 2.9988 4.8770 1.3459 1.3355 1.2979 2.6838 2.5547 1.2008 5.0729 1.2437 1.7851 1.1928 1.1713 1.7510 1.2160 1.2764 4.6529 2.7264 1.6186 2.7498 1.6584 1.6930 2.4012 3.4842 1.2696 1.1941 1.8446 3.9771 6.8955 8.8235 7.5152 1.0806 1.0635 1.0854 1.0579 1.0976 1.1083 1.0824 1.0896 1.0918 1.0951 1.0646 1.0650 1.0666 1.0671 0.0014 0.0042 0.0070 0.0090 0.0265 0.0124 0.0274 0.0160 0.0197 0.0473 0.0456 0.1441 0.0872 0.1180 0.1759 0.2010 0.2347 0.1153 0.0736 0.2855 0.2452 0.2036 0.2330 0.5234 0.2940 0.3808 0.5729 0.4695 0.4360 0.8786 1.0814 0.5843 0.3077 0.2962 0.2251 0.4621 1.2993 1.5606 1.9083 2.6805 2.2082 1.7276 1.6946 4.1850 1.8033 0.6533 1.0689 1.3112 2.9370 3.0391 1.0182 1.0238 0.7783 1.6042 2.4754 0.7853 1.1154 1.8435 1.5116 2.3846 2.0885 3.5480 1.0217 1.0201 1.0294 2.1870 2.1118 1.0410 4.4274 1.1109 1.6075 1.0952 1.1418 1.7186 1.2165 1.3107 4.9221 2.9517 1.7609 3.0860 1.8694 1.9247 2.8358 4.2961 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