Gaussian 09 GINC-KIMIK2031 CBGUSER 000225223 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 248.15339999999986 0 1 AuxInfo=1/0/N:16,17,15,18,19,12,10,8,9,13,11,14,7,4,5,6,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:37OO1O1NNNN2C3C3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;;s1s4s7;s1s10;s2s6s8;s3s5s6;s4;s10;s10;s5;s6;s10;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16401.inp" -scrdir="/scratch/" chk=000225223.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225223 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 10 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 13 14 8 11 15 9 14 18 13 14 19 9 11 9 13 12 16 17 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.3467 1.4871 1.2165 1.2166 1.4175 1.3886 1.4631 1.3904 1.4336 1.4828 1.4432 1.4243 1.4893 1.3923 1.3859 1.4223 1.4377 1.5358 1.5302 1.5307 1.1231 1.1025 1.1017 1.1053 1.1054 1.114 1.0959 1.0957 1.0973 1.0972 1.096 1.0962 1.1072 1.1045 1.1045 1.1067 1.1036 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 11 8 8 11 9 9 14 13 13 14 9 4 4 9 5 5 7 12 12 12 16 16 17 1 1 4 1 1 1 10 10 21 2 2 6 3 3 5 4 4 4 23 23 24 10 10 10 26 26 27 10 10 10 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 11 15 15 14 18 18 14 19 19 11 9 13 13 7 8 8 16 17 20 17 20 20 4 7 7 10 21 22 21 22 22 6 8 8 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 115.0749 105.496 125.7139 128.7877 119.8837 120.3605 119.7558 126.2146 118.3324 115.4529 103.7067 106.1748 129.5817 124.2434 128.3816 120.4832 111.1352 110.9464 109.3829 107.6413 111.4145 108.4176 108.9373 118.7142 127.7986 113.4872 102.0059 107.3112 108.2231 114.0153 114.4476 110.1358 119.8724 128.2588 111.8688 120.268 122.4257 117.3063 110.7591 110.8195 110.0184 108.602 108.3301 108.2328 111.2966 112.1283 111.0317 107.2123 107.4306 107.5076 110.8806 111.9152 112.0115 107.107 106.9376 107.7197 110.0848 110.2149 110.2097 108.9423 108.9504 108.3982 109.8335 110.4072 110.4052 108.9178 108.9207 108.3139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 12 12 11 11 11 11 11 15 15 8 8 15 15 8 8 8 11 11 11 14 14 18 18 9 9 18 18 9 9 9 14 14 14 14 14 19 19 13 13 19 19 13 13 13 14 14 14 11 11 9 9 4 4 13 13 4 4 9 9 16 16 16 17 17 17 20 20 20 12 12 12 17 17 17 20 20 20 12 12 12 16 16 16 20 20 20 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 8 8 8 8 11 11 11 11 15 15 15 15 15 15 9 9 9 9 14 14 14 14 18 18 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 19 19 9 9 11 11 9 9 9 9 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 4 7 10 21 22 9 13 9 13 1 7 1 7 23 24 25 23 24 25 7 8 7 8 3 6 3 6 32 33 34 32 33 34 2 8 2 8 3 5 3 5 35 36 37 35 36 37 5 8 1 4 5 7 5 7 2 6 2 6 1 21 22 1 21 22 1 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 179.1961 -0.795 -177.6054 62.2551 -56.5763 0.1315 -179.964 179.6014 -0.4941 179.858 -0.1497 0.4102 -179.5974 121.1451 -118.2506 1.4059 -59.5103 61.094 -179.2495 -179.9881 0.0104 0.0253 -179.9762 179.9809 -0.0137 -0.0325 179.9729 -179.6124 60.1913 -59.4094 0.4011 -119.7952 120.604 -179.9547 0.0256 0.0316 -179.9881 179.9999 -0.0056 0.0133 -179.9922 0.0543 -120.073 120.184 -179.958 59.9147 -59.8282 179.988 -0.0106 -179.9076 0.1009 179.9239 -0.0774 0.013 -179.9883 0.0602 -179.9181 179.9492 -0.0291 84.1352 -160.5369 -32.4727 -152.5587 -37.2308 90.8334 -34.3365 80.9915 -150.9444 -174.9852 64.9244 -55.3592 62.8848 -57.2057 -177.4893 -56.9841 -177.0745 62.6419 -179.2212 61.2523 -59.8453 -56.1927 -175.7191 63.1833 63.3684 -56.1581 -177.2556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 222 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= 11325 NPrTT= 57744 LenC2= 9756 LenP2D= 31081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.30D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00210 0.00363 0.00368 0.00506 0.00534 0.00594 0.00774 0.00994 0.01157 0.01267 0.01282 0.01385 0.01451 0.01638 0.01704 0.01745 0.01962 0.01989 0.02155 0.03575 0.04459 0.04634 0.04985 0.05415 0.05441 0.05519 0.05584 0.05587 0.05980 0.07331 0.07372 0.07470 0.07564 0.07627 0.07706 0.11124 0.13573 0.15324 0.15641 0.15923 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16019 0.16044 0.16057 0.16090 0.16140 0.16435 0.16618 0.22379 0.24028 0.24782 0.24919 0.24999 0.25000 0.25000 0.25000 0.25000 0.25050 0.25228 0.25669 0.26856 0.29237 0.29476 0.30610 0.31360 0.32244 0.32913 0.32949 0.33085 0.33105 0.33188 0.33190 0.33284 0.33290 0.33429 0.33470 0.33564 0.33967 0.34070 0.34090 0.34128 0.34138 0.34179 0.34390 0.35346 0.36484 0.36657 0.37762 0.38866 0.39250 0.40828 0.41141 0.44701 0.46230 0.46728 0.47618 0.55589 0.79848 0.96430 RFO step: Lambda=-1.04968240D-07. 1 2 0.00101077 0.00000082 0.00000064 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.57519 2.83036 2.40659 2.39070 2.67271 2.61237 2.78083 2.61859 2.67858 2.78719 2.72971 2.68681 2.79840 2.62524 2.57359 2.65284 2.71134 2.89639 2.91986 2.92578 2.09499 2.08939 2.09084 2.08465 2.08492 2.08002 2.08825 2.09233 2.08557 2.08725 2.09002 2.09193 2.07802 2.08444 2.08436 2.07834 2.08305 2.08305 2.01830 1.84272 2.22332 2.21713 2.08999 2.10508 2.08812 2.21774 2.05276 2.01268 1.79987 1.83694 2.28918 2.15706 2.20029 2.12584 1.95706 1.94848 1.89974 1.87644 1.94607 1.89651 1.89459 2.08107 2.21392 1.98819 1.87352 1.88253 1.88902 1.96062 1.95806 1.89726 2.12445 2.21685 1.94188 2.12964 2.11969 2.03385 1.92444 1.92516 1.88112 1.89947 1.91752 1.91619 1.93179 1.93200 1.93905 1.88172 1.88944 1.88802 1.92541 1.95217 1.93848 1.88225 1.87751 1.88536 1.87623 1.92181 1.92172 1.92372 1.92382 1.89669 1.87158 1.92161 1.92129 1.93033 1.93048 1.88886 -3.12685 0.01319 -3.11066 1.05613 -0.99367 0.00034 3.14051 3.13593 -0.00708 3.14060 0.00036 0.00498 -3.13526 2.10963 -2.07516 0.01664 -1.03921 1.05918 -3.13220 -3.14053 0.00125 0.00101 -3.14038 3.14048 -0.00100 -0.00107 3.14063 -3.13739 1.04977 -1.04131 0.00415 -2.09186 2.10024 -3.13997 0.00191 0.00155 -3.13976 3.14103 -0.00067 -0.00049 3.14099 0.00230 -2.09879 2.10339 -3.13936 1.04273 -1.03827 -3.14030 0.00111 -3.14101 -0.00090 3.14049 -0.00093 0.00018 -3.14124 0.00032 -3.14157 3.14027 -0.00162 1.11312 -3.10351 -0.95991 -3.01442 -0.94787 1.19574 -0.96536 1.10119 -3.03839 -3.09829 1.09949 -0.99857 1.05572 -1.02969 -3.12775 -1.03176 -3.11717 1.06795 3.12699 1.03196 -1.07600 -0.99911 -3.09414 1.08108 1.08950 -1.00553 -3.11349 0.00001 0.00000 0.00009 0.00003 0.00003 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 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0.00013 -0.00013 0.00012 -0.00008 -0.00004 0.00004 -0.00010 0.00004 -0.00004 -0.00008 0.00015 0.00015 0.00004 -0.00005 -0.00001 -0.00007 -0.00007 -0.00008 -0.00018 -0.00001 0.00016 0.00009 0.00003 -0.00005 0.00002 0.00005 0.00004 0.00001 -0.00006 0.00001 0.00003 0.00000 -0.00006 0.00004 -0.00003 0.00108 0.00155 -0.00089 -0.00095 -0.00086 -0.00049 0.00019 -0.00016 0.00051 0.00020 -0.00022 -0.00013 -0.00054 -0.00218 -0.00227 -0.00212 -0.00179 -0.00188 -0.00173 -0.00053 0.00001 -0.00035 0.00019 -0.00009 0.00004 -0.00026 -0.00014 -0.00050 -0.00053 -0.00049 -0.00033 -0.00035 -0.00032 -0.00034 0.00005 -0.00035 0.00004 0.00005 -0.00007 0.00006 -0.00006 0.00037 0.00042 0.00043 0.00036 0.00041 0.00042 -0.00064 -0.00114 0.00037 0.00082 0.00057 0.00104 -0.00004 0.00043 -0.00036 -0.00077 0.00042 0.00001 -0.00007 -0.00010 -0.00002 0.00016 0.00013 0.00021 0.00036 0.00033 0.00041 0.00004 -0.00007 0.00002 -0.00038 -0.00049 -0.00040 -0.00045 -0.00056 -0.00047 -0.00032 -0.00035 -0.00027 -0.00032 -0.00035 -0.00026 -0.00035 -0.00038 -0.00029 2.57522 2.83035 2.40671 2.39071 2.67280 2.61232 2.78084 2.61855 2.67847 2.78714 2.72984 2.68694 2.79842 2.62521 2.57353 2.65278 2.71123 2.89644 2.92001 2.92562 2.09502 2.08936 2.09085 2.08466 2.08490 2.08000 2.08827 2.09239 2.08564 2.08722 2.09004 2.09194 2.07803 2.08443 2.08436 2.07834 2.08306 2.08304 2.01826 1.84267 2.22347 2.21703 2.08989 2.10517 2.08813 2.21784 2.05267 2.01267 1.79986 1.83692 2.28920 2.15706 2.20008 2.12602 1.95708 1.94819 1.90017 1.87623 1.94616 1.89640 1.89466 2.08111 2.21384 1.98824 1.87323 1.88258 1.88905 1.96077 1.95821 1.89714 2.12445 2.21699 1.94174 2.12976 2.11961 2.03381 1.92447 1.92506 1.88116 1.89943 1.91743 1.91634 1.93194 1.93204 1.93900 1.88171 1.88937 1.88794 1.92533 1.95200 1.93847 1.88241 1.87760 1.88540 1.87618 1.92183 1.92177 1.92376 1.92383 1.89663 1.87159 1.92164 1.92130 1.93028 1.93052 1.88884 -3.12577 0.01474 -3.11156 1.05518 -0.99453 -0.00014 3.14070 3.13577 -0.00657 3.14079 0.00014 0.00485 -3.13580 2.10745 -2.07743 0.01451 -1.04099 1.05731 -3.13393 -3.14106 0.00127 0.00067 -3.14020 3.14039 -0.00097 -0.00133 3.14050 -3.13790 1.04924 -1.04180 0.00383 -2.09222 2.09992 -3.14031 0.00195 0.00120 -3.13973 3.14108 -0.00074 -0.00043 3.14093 0.00267 -2.09838 2.10382 -3.13900 1.04314 -1.03785 -3.14095 -0.00003 -3.14064 -0.00007 3.14106 0.00011 0.00015 -3.14081 -0.00004 3.14085 3.14069 -0.00161 1.11305 -3.10361 -0.95992 -3.01426 -0.94773 1.19595 -0.96501 1.10152 -3.03798 -3.09825 1.09942 -0.99855 1.05534 -1.03019 -3.12816 -1.03221 -3.11773 1.06748 3.12667 1.03161 -1.07626 -0.99942 -3.09449 1.08082 1.08915 -1.00591 -3.11378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000015 0.004504 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.450732e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 10 10 10 10 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 13 14 8 11 15 9 14 18 13 14 19 9 11 9 13 12 16 17 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.3627 1.4978 1.2735 1.2651 1.4143 1.3824 1.4715 1.3857 1.4174 1.4749 1.4445 1.4218 1.4808 1.3892 1.3619 1.4038 1.4348 1.5327 1.5451 1.5483 1.1086 1.1057 1.1064 1.1032 1.1033 1.1007 1.1051 1.1072 1.1036 1.1045 1.106 1.107 1.0996 1.103 1.103 1.0998 1.1023 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 11 8 8 11 9 9 14 13 13 14 9 4 4 9 5 5 7 12 12 12 16 16 17 1 1 4 1 1 1 10 10 21 2 2 6 3 3 5 4 4 4 23 23 24 10 10 10 26 26 27 10 10 10 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 12 11 15 15 14 18 18 14 19 19 11 9 13 13 7 8 8 16 17 20 17 20 20 4 7 7 10 21 22 21 22 22 6 8 8 5 6 6 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 115.6401 105.5799 127.3869 127.0322 119.7476 120.612 119.6404 127.0673 117.6146 115.3181 103.1251 105.2489 131.1605 123.5905 126.0671 121.8019 112.131 111.6394 108.847 107.5119 111.5016 108.6621 108.5523 119.2365 126.8484 113.915 107.3447 107.8609 108.2328 112.335 112.1885 108.7048 121.7222 127.0164 111.2613 122.0193 121.4495 116.5313 110.2622 110.3033 107.7804 108.8317 109.8655 109.7896 110.6833 110.6956 111.0993 107.8146 108.257 108.1753 110.318 111.8513 111.0668 107.8449 107.5735 108.0234 107.4998 110.1118 110.1067 110.2209 110.2268 108.6724 107.2339 110.1003 110.082 110.6 110.6082 108.2237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 12 12 11 11 11 11 11 15 15 8 8 15 15 8 8 8 11 11 11 14 14 18 18 9 9 18 18 9 9 9 14 14 14 14 14 19 19 13 13 19 19 13 13 13 14 14 14 11 11 9 9 4 4 13 13 4 4 9 9 16 16 16 17 17 17 20 20 20 12 12 12 17 17 17 20 20 20 12 12 12 16 16 16 20 20 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 8 8 8 8 11 11 11 11 15 15 15 15 15 15 9 9 9 9 14 14 14 14 18 18 18 18 18 18 13 13 13 13 14 14 14 14 19 19 19 19 19 19 9 9 11 11 9 9 9 9 13 13 13 13 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 4 7 10 21 22 9 13 9 13 1 7 1 7 23 24 25 23 24 25 7 8 7 8 3 6 3 6 32 33 34 32 33 34 2 8 2 8 3 5 3 5 35 36 37 35 36 37 5 8 1 4 5 7 5 7 2 6 2 6 1 21 22 1 21 22 1 21 22 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 -179.1556 0.7557 -178.2279 60.5118 -56.9329 0.0196 179.9382 179.6756 -0.4059 179.9429 0.0206 0.2854 -179.637 120.873 -118.898 0.9533 -59.5422 60.6868 -179.4619 -179.9392 0.0718 0.0581 -179.9308 179.9362 -0.0575 -0.0612 179.9451 -179.7595 60.1477 -59.6624 0.2379 -119.855 120.3349 -179.9069 0.1092 0.0888 -179.8952 179.9677 -0.0386 -0.028 179.9657 0.132 -120.252 120.5153 -179.8719 59.7441 -59.4886 -179.9261 0.0638 -179.9666 -0.0513 179.9369 -0.0534 0.0106 -179.9798 0.0184 180.0013 179.9241 -0.0931 63.7771 -177.8183 -54.9986 -172.7134 -54.3087 68.5109 -55.3111 63.0936 -174.0867 -177.5189 62.996 -57.2141 60.4881 -58.9971 -179.2071 -59.1156 -178.6008 61.1892 179.1636 59.1272 -61.6502 -57.2447 -177.2811 61.9415 62.424 -57.6124 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 248.15339999999986 AuxInfo=1/0/N:16,17,15,18,19,12,10,8,9,13,11,14,7,4,5,6,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:37OO1O1NNNN2C3C3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;;s1s4s7;s1s10;s2s6s8;s3s5s6;s4;s10;s10;s5;s6;s10;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.448146 0.000000 7.055228 4.621397 0.000000 2.353451 3.097189 5.429339 0.000000 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8.574160 6.219655 6.151891 7.585877 7.575299 7.186279 9.888988 8.597237 8.683949 9.704771 8.390667 8.348229 0.000000 5.245986 6.141965 3.579855 4.865261 2.123889 4.403996 2.943087 4.124464 2.796083 6.663766 4.251570 5.181089 4.887719 3.223370 6.317158 7.254792 7.127157 1.103039 5.616462 7.286100 4.990011 4.577788 6.674472 6.906937 6.698654 8.339361 6.936971 7.212527 8.217969 7.052397 6.764862 1.806762 0.000000 5.239373 6.143603 3.584136 4.862025 2.123793 4.406362 2.935946 4.122739 2.792745 6.663271 4.246106 5.166053 4.888734 3.226151 6.312534 7.573216 7.073957 1.102998 5.619779 7.074858 4.630035 4.892023 6.904088 6.662765 6.698608 8.616718 7.479834 7.568141 8.174217 6.746859 6.921260 1.806793 1.792299 0.000000 7.373924 2.256692 3.805456 5.050516 4.503266 2.089865 6.021337 3.902856 4.694752 9.804789 6.125492 8.531441 2.486864 3.359487 5.421007 10.066845 11.033362 5.828598 1.099809 9.850236 8.567010 8.550082 6.122127 6.100520 4.632947 11.043521 10.231185 9.329880 11.955097 11.082384 11.178183 5.833811 6.448660 6.450933 0.000000 7.837572 3.566817 2.695571 5.704095 4.064799 2.128363 6.070725 4.375612 4.700930 10.176884 6.509844 8.790273 3.231387 2.733529 6.404895 10.437188 11.269519 5.119569 1.102302 10.402329 8.810181 8.595603 6.995181 7.200866 5.807100 11.481500 10.420695 9.805189 12.259286 11.319170 11.244100 4.869411 5.657392 5.937532 1.810453 0.000000 7.836837 3.570290 2.692232 5.704309 4.062872 2.128133 6.069011 4.375411 4.699515 10.180664 6.509203 8.784900 3.232817 2.731374 6.404150 10.664574 11.239955 5.117381 1.102301 10.260400 8.615212 8.769406 7.217906 6.972000 5.810505 11.688500 10.792442 10.073219 12.234347 11.135677 11.342097 4.865417 5.932168 5.660077 1.810542 1.786088 0.000000 0.7815398 0.1851334 0.1528822 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= 217 217 217 217 217 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 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= 11325 NPrTT= 57744 LenC2= 9770 LenP2D= 31082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.27D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -911.183155912884 -910.873902710101 0.309253202783 -911.493104800555 -0.619202090454 -911.584118510921 -0.091013710366 -911.621094579852 -0.036976068931 -911.630580527615 -0.009485947762 -911.631647843211 -0.001067315596 -911.631725487661 -0.000077644450 -911.631741130528 -0.000015642868 -911.631774821330 -0.000033690802 -911.631773231009 0.000001590321 -911.631775449508 -0.000002218499 -911.631775424229 0.000000025279 -911.631775483290 -0.000000059060 -911.631775486468 -0.000000003178 -911.631775486643 -0.000000000176 -911.631775486676 -0.000000000032 -911.631775486703 -0.000000000028 -911.631775487 18 9.077847228240e+02 -5.077434628115e+03 1.783083055348e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00055194e+00 5.10836492e-02 -4.18564853e-02 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002470020 -0.000535416 0.002087131 0.012620018 -0.079939228 -0.006723005 0.055178577 0.039079344 0.004983079 0.007934591 0.011862932 0.000960821 -0.005216276 -0.000037532 -0.000129192 0.001153745 0.007431834 0.000612811 -0.006454843 -0.010381527 -0.001126746 -0.001722574 0.012372980 0.001087965 0.000882445 -0.021410040 -0.001902963 -0.001782789 0.003353119 -0.005306254 0.027529906 0.004966569 0.001851804 -0.004882911 -0.012105351 -0.005321007 -0.011136174 0.066453188 0.005611282 -0.049102671 -0.031320801 -0.004110812 -0.001059120 -0.011812991 -0.000982402 0.000616473 -0.005941894 0.002985730 -0.006190573 -0.000168320 -0.002697873 0.001529264 0.001522234 0.000148469 0.000375180 -0.001830848 -0.000158576 0.001035542 0.008983449 0.004529897 -0.001496775 0.002366016 -0.000411456 -0.001679010 0.002734960 0.000921040 -0.000565391 0.001353482 -0.000782448 -0.000609059 0.001168136 0.000935384 -0.005041494 0.008383209 0.000496430 -0.005356093 -0.003087761 -0.000909355 -0.000423608 0.006944422 0.002925740 0.003737963 -0.003516488 0.001898691 -0.005000526 -0.002403204 0.000306945 0.002368402 0.001652561 -0.005873562 0.000676304 0.005513292 0.004437716 -0.002176714 -0.006838199 -0.000653989 -0.000238405 -0.001182589 -0.000408587 -0.000239154 -0.001295320 0.000224163 -0.005734855 0.004717461 0.000280274 -0.000977168 0.001516452 -0.000422564 -0.001022246 0.001431870 0.000635419 0.079939228 0.014110246 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -911.646221928487 -911.646236869118 -0.000014940631 -911.646236745357 0.000000123761 -911.646236926899 -0.000000181542 -911.646236950545 -0.000000023646 -911.646236959235 -0.000000008690 -911.646236959566 -0.000000000331 -911.646236959588 -0.000000000022 -911.646236959596 -0.000000000008 -911.646236960 9 9.074694870051e+02 -5.072354604258e+03 1.780635163380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.823060 -18.741232 -18.739914 -14.077612 -14.064913 -14.054457 -14.011038 -10.036664 -10.032006 -10.015796 -9.985517 -9.965636 -9.950795 -9.941176 -9.931258 -9.921292 -9.918689 -9.898662 -9.890880 -1.019287 -0.980273 -0.952650 -0.944401 -0.891728 -0.854518 -0.834676 -0.750667 -0.722575 -0.673312 -0.668612 -0.647484 -0.643112 -0.626402 -0.589770 -0.583537 -0.538489 -0.529672 -0.520269 -0.487662 -0.473995 -0.461677 -0.459889 -0.441506 -0.426296 -0.419197 -0.407142 -0.402719 -0.401451 -0.393215 -0.378541 -0.372839 -0.371557 -0.363301 -0.358152 -0.351512 -0.347832 -0.343151 -0.340766 -0.339037 -0.334480 -0.311904 -0.308801 -0.300591 -0.296390 -0.270147 -0.254503 -0.237338 -0.234374 -0.227455 -0.210422 -0.186295 -0.062493 -0.024056 -0.000585 0.023520 0.066880 0.068496 0.078512 0.079603 0.089533 0.094884 0.104215 0.105665 0.108258 0.111365 0.114993 0.127259 0.134431 0.141125 0.146486 0.148224 0.159564 0.163258 0.164736 0.167521 0.172092 0.178266 0.181281 0.182854 0.184414 0.189945 0.194596 0.203896 0.204580 0.212713 0.216467 0.219467 0.224308 0.239885 0.241674 0.246052 0.254409 0.264676 0.270606 0.271725 0.274276 0.277626 0.285855 0.297955 0.302184 0.309728 0.311209 0.324820 0.327121 0.328794 0.337375 0.341998 0.352706 0.360672 0.365361 0.376552 0.384265 0.394997 0.398560 0.406781 0.421186 0.427278 0.430635 0.446476 0.452766 0.469607 0.476838 0.479735 0.489947 0.500600 0.502828 0.528269 0.537555 0.575767 0.590459 0.598708 0.623746 0.641987 0.677173 0.690905 0.695523 0.725882 0.761011 0.777187 0.777615 0.799069 0.805463 0.811024 0.824588 0.832625 0.848941 0.869703 0.880963 0.887998 0.901735 0.910905 0.933055 0.936515 0.941709 0.966615 0.980698 1.012665 1.032970 1.037911 1.040102 1.051392 1.062470 1.068576 1.084416 1.088273 1.096133 1.107653 1.114252 1.125816 1.137255 1.156937 1.165752 1.169390 1.217615 1.226017 1.238671 1.257504 1.277705 1.341157 1.345999 1.435230 1.454617 1.456420 1.541548 1.681077 1.715632 1.757449 22.320248 22.395867 22.458218 22.480457 22.536489 22.555171 22.566040 22.581883 22.602071 22.621965 22.653737 22.705890 31.474080 31.493137 31.501923 31.569521 41.520616 41.555263 41.568468 29.115880 29.117697 29.117587 22.045093 22.044934 22.045742 22.046363 15.959060 15.955470 15.956671 15.952934 15.958513 15.951702 15.957134 15.957100 15.959029 15.957015 15.957141 15.957138 2.355361 2.192179 2.255333 2.364012 2.199889 2.204588 2.051669 1.461574 1.739040 1.671047 1.614905 1.700010 1.726370 1.344169 1.716410 1.819868 1.743282 1.514808 1.389584 1.732025 1.822342 1.298777 1.409046 1.117163 1.118599 1.609400 1.309977 1.157145 1.599321 1.121095 1.683865 1.195729 1.469692 1.887925 1.180657 1.448234 1.125379 1.210562 1.442771 1.719325 1.985280 1.507370 1.343128 1.455974 1.240374 1.789455 1.944750 1.936402 2.355479 2.019350 2.452374 1.969477 2.107640 2.228530 2.201358 2.195674 1.860545 1.363161 1.700129 2.232802 1.511166 1.675539 1.066443 1.129865 1.607434 1.320735 1.151572 1.878162 1.306755 1.766249 0.937830 1.664106 1.680067 0.941388 1.645809 1.401581 0.918287 1.401420 1.483358 1.012668 1.213237 1.486576 1.431127 1.528974 1.332461 1.693103 1.579711 1.467406 1.937716 1.625227 1.318846 1.607939 1.724449 1.640773 1.750357 1.507796 1.778177 1.430317 2.057189 1.490815 1.420172 1.684894 1.347588 2.439773 2.130752 1.815848 1.728336 1.782366 2.124006 2.103729 1.815157 1.441351 1.927817 1.485016 2.445845 1.826681 2.296288 2.101812 1.817630 2.231728 2.813978 2.542498 2.323410 2.777253 2.018826 1.956751 2.000631 2.764344 3.494168 2.374724 2.219689 2.370145 2.264915 2.318788 2.227655 2.301577 2.319085 2.488383 2.418733 2.656759 2.667831 2.726664 2.853564 2.608314 2.830537 2.625350 2.893083 2.933496 2.890808 3.012163 2.873307 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1.13017 1.18333 1.06958 0.30658 0.35560 0.40503 1.15915 0.83104 0.82330 0.72296 0.96130 0.98077 1.15087 0.09411 0.07805 0.40798 1.15913 0.83109 0.82167 0.70483 0.96104 0.97450 1.16785 0.03324 0.09052 0.41457 1.15926 0.83099 0.82684 0.71966 0.97076 0.95016 1.14489 0.12292 0.05505 0.44002 1.15972 0.83033 0.87728 0.76982 0.92527 1.06464 0.94574 -0.01277 0.21299 0.33837 1.17411 0.81409 0.74381 0.32725 0.84622 0.87964 0.93409 -0.05678 -0.03952 0.24772 1.17424 0.81406 0.76502 0.30070 0.85570 0.90119 0.84891 -0.04591 0.08391 0.21011 1.17432 0.81416 0.72556 0.54878 0.84172 0.87739 0.89734 0.03012 0.06992 0.10790 1.17430 0.81423 0.78096 0.19156 0.80936 0.86581 0.86698 -0.04667 0.15746 0.17997 1.17448 0.81406 0.75224 0.62671 0.82262 0.76190 0.98060 0.03570 0.06906 0.21481 1.17448 0.81396 0.78476 0.20986 0.88348 0.84937 0.77513 0.11898 0.05750 0.17116 1.17443 0.81440 0.78584 0.15651 0.85219 0.85006 0.80377 0.07429 0.11142 0.16630 1.17422 0.81438 0.73489 0.72291 0.98963 0.74632 0.96386 0.19937 0.08588 0.20214 1.17426 0.81435 0.72533 0.68950 0.92178 0.91085 0.87215 0.22555 0.20344 0.15039 1.17426 0.81433 0.72412 0.69775 0.89887 0.88457 0.91980 0.19968 0.16410 0.21901 1.17423 0.81436 0.73559 0.70855 0.98756 0.74421 0.96368 0.18813 0.08588 0.21332 1.17424 0.81434 0.73553 0.70160 0.75688 0.97215 0.96358 0.07384 0.18822 0.22095 0.51424 0.26825 0.51359 0.25602 0.51179 0.26496 0.50953 0.24876 0.50946 0.24767 0.50142 0.20272 0.51090 0.27292 0.50957 0.28782 0.50982 0.25343 0.51005 0.26477 0.51073 0.27223 0.50934 0.28091 0.50301 0.22396 0.50948 0.24664 0.50946 0.24654 0.50389 0.22759 0.50871 0.24267 0.50869 0.24267 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 N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.247600 -0.290525 -0.273435 -0.209545 -0.158431 -0.220560 -0.111384 0.129370 0.092064 -0.087219 0.206055 -0.252178 0.161313 0.210784 -0.633595 -0.687596 -0.696490 -0.615501 -0.601318 0.217501 0.230397 0.223254 0.241709 0.242867 0.295863 0.216172 0.202608 0.236752 0.225179 0.217043 0.209747 0.273029 0.243885 0.244007 0.268517 0.248624 0.248640 0.00000 -2.22741666e+00 1.45323377e-01 -1.02284967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6615 0.3694 -0.2600 5.6795 -112.5816 -116.1006 -111.6523 -2.6943 0.4834 -0.1396 0.8633 -2.6558 1.7925 -2.6943 0.4834 -0.1396 -61.4834 14.4102 -6.2116 -31.3980 -27.9956 -8.1750 13.4026 0.4379 -2.4942 -2.8575 -6991.5978 -1669.1102 -225.3270 -244.4581 12.2500 99.4192 6.8922 3.9361 5.6652 -1662.0008 -1233.9803 -313.0323 -9.4269 -3.5598 0.1378 0 -911.646237 4.542E-9 2.504E-5 0.6418076,-1.9744924,1.3326848,-2.0031365,0.3594296,-0.103762 C01 [X(C12H18N4O3)] -2.2274167 0.1453234 -0.102285 @ -0.000036646 -0.000027417 0.000030022 0.000034572 -0.000088076 -0.000001461 0.000030863 0.000008903 0.000003611 -0.000016763 -0.000005040 -0.000039314 -0.000009618 0.000023905 -0.000007981 0.000019521 0.000019493 -0.000000613 -0.000013382 0.000000205 0.000061184 0.000039188 0.000031441 0.000069747 0.000042478 -0.000044289 -0.000043675 -0.000035947 0.000082861 -0.000046948 0.000047190 0.000005899 -0.000049688 0.000009827 -0.000011145 -0.000019746 -0.000087080 0.000048377 0.000001930 -0.000066252 0.000032399 -0.000009833 -0.000004046 -0.000013963 -0.000006997 0.000000185 -0.000008607 0.000012270 -0.000023986 -0.000028542 0.000002633 0.000005436 -0.000009356 0.000002596 0.000000440 -0.000009722 -0.000005976 0.000019883 -0.000009596 -0.000002993 0.000006104 0.000011326 0.000008162 0.000007463 0.000003629 -0.000006563 0.000010090 -0.000007318 0.000010044 -0.000015794 0.000011294 0.000013623 -0.000003828 0.000004477 0.000000526 -0.000000497 -0.000008125 0.000006687 0.000001036 0.000004790 0.000010148 0.000007842 -0.000011927 0.000002425 0.000014506 -0.000010002 0.000004701 0.000014628 -0.000002255 -0.000005377 0.000002517 0.000001585 -0.000001009 0.000004016 -0.000003078 -0.000000723 -0.000004799 0.000000418 -0.000008370 -0.000001712 0.000002347 0.000001664 -0.000001281 0.000000932 0.000005658 0.000004119 -0.000000641 0.000004024 -0.000000272 0.000004819 0.000005610 248.15339999999986 AuxInfo=1/0/N:16,17,15,18,19,12,10,8,9,13,11,14,7,4,5,6,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:37OO1O1NNNN2C3C3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;;s1s4s7;s1s10;s2s6s8;s3s5s6;s4;s10;s10;s5;s6;s10;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000225223 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15339999999986 0 1 AuxInfo=1/0/N:16,17,15,18,19,12,10,8,9,13,11,14,7,4,5,6,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:37OO1O1NNNN2C3C3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;;s1s4s7;s1s10;s2s6s8;s3s5s6;s4;s10;s10;s5;s6;s10;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5438.inp" -scrdir="/scratch/" chk=000225223-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225223 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000089 0.000025 0.085673 0.016681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.112954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1472.6036968954 226 528 226 71 71 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 0 248.15339999999986 AuxInfo=1/0/N:16,17,15,18,19,12,10,8,9,13,11,14,7,4,5,6,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:37OO1O1NNNN2C3C3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;;s1s4s7;s1s10;s2s6s8;s3s5s6;s4;s10;s10;s5;s6;s10;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.498127 0.000000 7.081196 4.720011 0.000000 2.368183 3.132730 5.470676 0.000000 4.808275 4.200137 2.347594 3.569748 0.000000 5.858356 2.375486 2.344986 3.763226 2.414767 0.000000 2.436742 4.741507 4.814058 2.300476 2.473202 4.121726 0.000000 3.522019 2.424984 4.093848 1.414334 2.437442 2.376611 2.317331 0.000000 3.491874 3.694474 3.589407 2.239524 1.385696 2.740966 1.389215 1.403822 0.000000 2.441563 7.932745 9.157687 4.807959 6.813704 8.208067 4.343891 5.925097 5.647372 0.000000 1.362731 4.413536 5.739334 1.382408 3.508057 4.516686 1.361886 2.227476 2.154969 3.703588 0.000000 1.497762 6.818622 7.645320 3.708166 5.298327 6.819007 2.839576 4.628880 4.180481 1.532707 2.422130 0.000000 4.889636 1.273511 3.701181 2.594249 2.927911 1.444502 3.682972 1.434780 2.501601 7.318105 3.642732 6.056634 0.000000 5.898630 3.707546 1.265107 4.207639 1.417446 1.421798 3.740236 2.829045 2.424551 8.063225 4.542754 6.576718 2.565920 0.000000 2.934289 3.207406 6.648840 1.471550 4.955788 4.646864 3.716386 2.587134 3.679042 5.157495 2.554771 4.429668 3.253409 5.390946 0.000000 2.964713 8.110849 9.710682 5.108550 7.413976 8.604825 5.007047 6.303922 6.200814 1.545122 4.211085 2.546217 7.622013 8.583333 5.221617 0.000000 3.807087 9.279854 9.964825 6.150197 7.629909 9.304422 5.246845 7.131400 6.624143 1.548258 4.917693 2.505885 8.556836 8.970901 6.643132 2.556981 0.000000 5.386459 5.675052 2.825400 4.706762 1.474918 3.776536 2.958260 3.786574 2.485362 7.002325 4.262940 5.477008 4.402721 2.500477 6.160867 7.717845 7.538102 0.000000 7.267664 2.809860 2.727495 5.064591 3.744580 1.480847 5.602572 3.747998 4.220780 9.648835 5.946705 8.282944 2.502503 2.452589 5.717885 9.997290 10.774225 4.953027 0.000000 2.605823 7.890747 9.481984 4.839884 7.167849 8.371923 4.723965 6.049222 5.939118 1.108622 3.908220 2.144951 7.386817 8.347068 4.978224 2.170873 2.172182 7.480702 9.775140 0.000000 2.116978 6.988516 7.419888 3.991128 5.105067 6.778953 2.788719 4.730482 4.117380 2.204467 2.689262 1.105659 6.143069 6.417729 4.853882 3.522511 2.731615 5.143902 8.244090 2.532395 0.000000 2.122369 6.983089 7.369560 3.987233 5.051244 6.748838 2.734567 4.710049 4.074036 2.203234 2.669700 1.106425 6.125884 6.372649 4.874282 2.788630 2.846521 5.073465 8.217343 3.088590 1.797577 0.000000 2.948093 3.928288 7.316407 2.122919 5.560582 5.367542 4.121032 3.299133 4.262827 4.918077 2.889030 4.392253 4.004737 6.065494 1.103151 4.664689 6.446714 6.689004 6.431875 4.831318 5.042463 4.744191 0.000000 2.966513 3.911555 7.300511 2.123541 5.550638 5.350312 4.121802 3.289168 4.255980 4.950842 2.896578 4.401159 3.988998 6.050738 1.103294 5.180489 6.418220 6.681837 6.411671 4.543691 4.709377 5.069764 1.794418 0.000000 3.991232 2.376284 6.451450 2.089555 5.099920 4.249452 4.373693 2.667581 3.992646 6.255781 3.405963 5.475441 2.805049 5.239640 1.100700 6.285357 7.734741 6.445188 5.096918 6.066629 5.845138 5.859001 1.803805 1.803083 0.000000 3.936366 9.023442 10.800504 6.064401 8.500685 9.643862 6.077595 7.316999 7.271258 2.194241 5.234975 3.506384 8.609893 9.662682 6.011675 1.105054 2.818016 8.800389 11.020770 2.510406 4.371940 3.821903 5.403005 5.858359 7.063663 0.000000 3.428391 8.396385 9.623695 5.449644 7.362303 8.690894 5.061550 6.502168 6.256492 2.196021 4.480280 2.832068 7.821260 8.560024 5.736095 1.107213 2.807192 7.541464 10.088282 3.098478 3.837369 2.624676 5.131624 5.874664 6.759840 1.787656 0.000000 2.610938 7.299328 9.337455 4.436508 7.107862 8.019651 4.788351 5.704196 5.823129 2.198443 3.787190 2.790948 6.934124 8.160031 4.344626 1.103639 3.521501 7.612311 9.353823 2.529417 3.826788 3.090169 3.674660 4.367264 5.371333 1.789778 1.790604 0.000000 4.620266 10.115340 11.035462 6.987507 8.694194 10.289729 6.281043 8.059760 7.644693 2.191955 5.833073 3.474395 9.469609 10.017592 7.312624 2.787257 1.104526 8.637817 11.749244 2.527565 3.757988 3.850301 7.031310 7.012898 8.413203 2.595082 3.124056 3.809401 0.000000 4.100354 9.417497 9.837867 6.337164 7.541156 9.305023 5.258365 7.220340 6.620428 2.212463 5.075790 2.767104 8.638818 8.895067 6.930196 3.528517 1.105990 7.355459 10.772699 2.520091 2.529886 3.230218 6.902997 6.618721 7.998507 3.823751 3.838761 4.382618 1.786586 0.000000 4.179705 9.533682 9.850693 6.437997 7.550655 9.370150 5.274182 7.299804 6.655435 2.203342 5.142536 2.776339 8.729804 8.924221 7.070270 2.837150 1.107002 7.315457 10.846659 3.102783 3.078960 2.667559 6.820315 7.002827 8.140643 3.208623 2.635951 3.843433 1.784315 1.790615 0.000000 6.462562 6.095500 2.305301 5.603617 2.088061 3.927730 4.026916 4.525501 3.365961 8.099514 5.297063 6.575529 4.857518 2.513280 7.022751 8.803343 8.602490 1.099640 4.840661 8.574161 6.219655 6.151892 7.585877 7.575299 7.186279 9.888989 8.597238 8.683949 9.704771 8.390667 8.348229 0.000000 5.245986 6.141964 3.579855 4.865261 2.123888 4.403995 2.943087 4.124465 2.796082 6.663767 4.251570 5.181089 4.887719 3.223369 6.317158 7.254793 7.127158 1.103038 5.616461 7.286101 4.990011 4.577788 6.674472 6.906937 6.698654 8.339362 6.936972 7.212527 8.217969 7.052398 6.764863 1.806763 0.000000 5.239372 6.143603 3.584137 4.862024 2.123793 4.406362 2.935946 4.122739 2.792745 6.663271 4.246106 5.166052 4.888733 3.226151 6.312533 7.573216 7.073957 1.102998 5.619778 7.074858 4.630035 4.892023 6.904088 6.662765 6.698607 8.616718 7.479834 7.568140 8.174217 6.746859 6.921260 1.806794 1.792299 0.000000 7.373923 2.256691 3.805455 5.050515 4.503266 2.089865 6.021337 3.902856 4.694752 9.804789 6.125491 8.531441 2.486864 3.359486 5.421006 10.066845 11.033362 5.828597 1.099810 9.850236 8.567010 8.550082 6.122126 6.100520 4.632946 11.043520 10.231185 9.329880 11.955096 11.082384 11.178183 5.833811 6.448659 6.450933 0.000000 7.837571 3.566817 2.695570 5.704094 4.064799 2.128363 6.070725 4.375613 4.700930 10.176884 6.509844 8.790272 3.231388 2.733528 6.404895 10.437188 11.269520 5.119568 1.102301 10.402329 8.810181 8.595602 6.995181 7.200866 5.807099 11.481500 10.420696 9.805188 12.259286 11.319170 11.244100 4.869411 5.657391 5.937532 1.810454 0.000000 7.836836 3.570289 2.692231 5.704308 4.062872 2.128133 6.069011 4.375411 4.699514 10.180664 6.509202 8.784899 3.232817 2.731374 6.404149 10.664574 11.239955 5.117381 1.102301 10.260400 8.615211 8.769406 7.217905 6.972000 5.810505 11.688500 10.792442 10.073218 12.234347 11.135677 11.342097 4.865417 5.932168 5.660077 1.810542 1.786088 0.000000 C12H18N4O3 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 0 248.15339999999986 AuxInfo=1/0/N:16,17,15,18,19,12,10,8,9,13,11,14,7,4,5,6,2,3,1/E:(1,2)/CRV:8.3,9.3,10.3,11.3,12.3,13.2,17.1,18.1/rA:37OO1O1NNNN2C3C3CC3CC3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s5s7s8;;s1s4s7;s1s10;s2s6s8;s3s5s6;s4;s10;s10;s5;s6;s10;s12;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7815398 0.1851334 0.1528822 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= 11325 NPrTT= 57744 LenC2= 9770 LenP2D= 31082. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.27D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 216 216 216 216 216 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -911.192298715166 -910.761547397555 0.430751317610 -911.486519235053 -0.724971837497 -911.615373878924 -0.128854643871 -911.634963279120 -0.019589400196 -911.645090254233 -0.010126975113 -911.646178303116 -0.001088048883 -911.646262288931 -0.000083985815 -911.646280728830 -0.000018439899 -911.646235636729 0.000045092101 -911.646231936365 0.000003700364 -911.646236369952 -0.000004433587 -911.646236328410 0.000000041542 -911.646236430018 -0.000000101608 -911.646236434905 -0.000000004887 -911.646236435147 -0.000000000242 -911.646236435173 -0.000000000025 -911.646236435177 -0.000000000004 -911.646236435 18 9.074694883963e+02 -5.072354557338e+03 1.780635135611e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859116. 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= 25651 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= 1.10D-14 1.00D-09 XBig12= 3.83D+02 1.10D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 2.28D+02 2.18D+00. 111 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 7.02D-01 8.08D-02. 111 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.43D-04 1.97D-03. 73 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 4.06D-08 2.33D-05. 14 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 4.44D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 5.18D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 533 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.858 -1.128 180.497 3.078 0.453 100.550 383.824 -9.199 376.834 7.713 6.702 161.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2654.100S 2017-12-10T09:14:38.000+01:00 -18.82306 -18.74123 -18.73991 -14.07761 -14.06491 -14.05446 -14.01104 -10.03666 -10.03201 -10.01580 -9.98552 -9.96564 -9.95079 -9.94118 -9.93126 -9.92129 -9.91869 -9.89866 -9.89088 -1.01929 -0.98027 -0.95265 -0.94440 -0.89173 -0.85452 -0.83468 -0.75067 -0.72257 -0.67331 -0.66861 -0.64748 -0.64311 -0.62640 -0.58977 -0.58354 -0.53849 -0.52967 -0.52027 -0.48766 -0.47399 -0.46168 -0.45989 -0.44151 -0.42630 -0.41920 -0.40714 -0.40272 -0.40145 -0.39321 -0.37854 -0.37284 -0.37156 -0.36330 -0.35815 -0.35151 -0.34783 -0.34315 -0.34077 -0.33904 -0.33448 -0.31190 -0.30880 -0.30059 -0.29639 -0.27015 -0.25450 -0.23734 -0.23437 -0.22746 -0.21042 -0.18629 -0.06249 -0.02406 -0.00058 0.02352 0.06688 0.06850 0.07851 0.07960 0.08953 0.09488 0.10421 0.10567 0.10826 0.11137 0.11499 0.12726 0.13443 0.14112 0.14649 0.14822 0.15956 0.16326 0.16474 0.16752 0.17209 0.17827 0.18128 0.18285 0.18441 0.18994 0.19460 0.20390 0.20458 0.21271 0.21647 0.21947 0.22431 0.23989 0.24167 0.24605 0.25441 0.26468 0.27060 0.27173 0.27428 0.27763 0.28585 0.29796 0.30218 0.30973 0.31121 0.32482 0.32712 0.32879 0.33737 0.34200 0.35271 0.36067 0.36536 0.37655 0.38426 0.39500 0.39856 0.40678 0.42119 0.42728 0.43064 0.44648 0.45277 0.46961 0.47684 0.47973 0.48995 0.50060 0.50283 0.52827 0.53756 0.57577 0.59046 0.59871 0.62375 0.64199 0.67717 0.69091 0.69552 0.72588 0.76101 0.77719 0.77761 0.79907 0.80546 0.81102 0.82459 0.83263 0.84894 0.86970 0.88096 0.88800 0.90173 0.91091 0.93306 0.93651 0.94171 0.96661 0.98070 1.01267 1.03297 1.03791 1.04010 1.05139 1.06247 1.06858 1.08442 1.08827 1.09613 1.10765 1.11425 1.12582 1.13725 1.15694 1.16575 1.16939 1.21761 1.22602 1.23867 1.25750 1.27771 1.34116 1.34600 1.43523 1.45462 1.45642 1.54155 1.68108 1.71563 1.75745 22.32025 22.39587 22.45822 22.48046 22.53649 22.55517 22.56604 22.58188 22.60207 22.62197 22.65374 22.70589 31.47408 31.49314 31.50192 31.56952 41.52062 41.55526 41.56847 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 N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.247602 -0.290524 -0.273435 -0.209542 -0.158424 -0.220557 -0.111387 0.129368 0.092061 -0.087218 0.206055 -0.252179 0.161312 0.210779 -0.633596 -0.687599 -0.696484 -0.615501 -0.601321 0.217501 0.230398 0.223254 0.241709 0.242867 0.295863 0.216173 0.202608 0.236753 0.225177 0.217042 0.209745 0.273029 0.243885 0.244006 0.268518 0.248625 0.248641 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 O O O N N N N C C C C C C C C C C C C -0.247602 -0.290524 -0.273435 -0.209542 -0.158424 -0.220557 -0.111387 0.129368 0.092061 0.130284 0.206055 0.201472 0.161312 0.210779 0.146843 -0.032065 -0.044520 0.145419 0.164463 0.00000 -2.22781954e+00 1.42973368e-01 -9.68715139e-02 2.42858449e+02 -1.12822907e+00 1.80496675e+02 3.07848504e+00 4.52581810e-01 1.00549796e+02 -7.1191 -3.2431 0.0004 0.0005 0.0006 2.3331 26.4730 37.3422 55.4628 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 26.4216 37.1847 55.4440 62.3843 78.6358 86.8113 101.7374 118.8674 128.5964 132.3900 150.6400 180.1995 200.4872 213.9520 223.4609 231.8617 242.7849 250.4615 292.6584 320.7325 343.3689 361.4274 368.1931 385.1709 389.4367 415.6758 443.3981 454.5678 506.4131 564.2399 641.9952 646.8855 685.2977 702.6745 720.7354 732.6824 759.1006 802.6291 837.6324 893.8397 915.4407 927.6855 954.6544 957.0050 968.7827 979.7635 1032.4330 1049.4996 1129.9286 1130.5071 1131.9100 1137.1204 1152.0941 1165.8667 1191.0031 1196.1966 1216.6119 1228.6740 1231.8304 1264.6614 1294.1036 1298.0310 1336.5549 1358.8640 1365.0409 1382.0569 1396.9946 1401.8026 1412.7478 1427.4297 1446.4676 1462.1968 1467.6514 1470.2797 1475.1882 1475.9193 1477.8492 1478.9535 1483.4615 1483.9224 1484.8197 1490.0133 1502.8252 1507.4852 1578.0673 1616.2582 1650.9666 2974.8195 2978.2359 2990.1575 2999.5899 2999.6932 3005.7324 3010.9598 3064.4194 3067.4861 3077.1127 3081.5023 3091.7702 3091.8261 3094.4604 3102.4694 3122.3553 3136.8168 3137.5972 3.5102 2.7490 1.4473 3.8447 3.2593 1.0688 2.4333 3.6712 1.1567 2.7744 3.3033 2.9021 1.1147 3.9419 1.9347 5.1307 1.4162 6.1820 2.8136 6.7420 3.3174 2.9759 8.4206 3.3691 7.7263 2.6324 4.5916 5.4785 5.2782 8.3601 10.6621 5.5547 11.4206 11.3484 7.5310 11.2404 5.1800 5.1233 3.0398 1.7112 1.9288 1.3433 1.9763 4.0187 1.7149 2.8544 2.6927 3.0969 1.2982 1.2996 1.3005 2.1145 1.7064 2.7173 1.7465 3.1717 5.3482 2.7116 1.2577 6.3342 1.3998 5.1704 1.4287 1.5799 5.8619 1.2137 1.9491 1.2867 1.3078 1.2607 2.2389 1.3054 1.2515 1.0455 1.0957 1.0455 1.0696 1.0430 1.0445 1.0536 1.1901 1.0671 2.3881 2.5298 7.5784 10.8998 9.9515 1.0362 1.0377 1.0803 1.0345 1.0579 1.0336 1.0328 1.1027 1.1019 1.1024 1.0990 1.0995 1.1024 1.1025 1.1021 1.1032 1.1023 1.1010 0.0014 0.0022 0.0026 0.0088 0.0119 0.0047 0.0148 0.0306 0.0113 0.0286 0.0442 0.0555 0.0264 0.1063 0.0569 0.1625 0.0492 0.2285 0.1420 0.4086 0.2304 0.2290 0.6726 0.2945 0.6904 0.2680 0.5319 0.6670 0.7975 1.5682 2.5891 1.3695 3.1601 3.3014 2.3049 3.5552 1.7587 1.9446 1.2566 0.8055 0.9524 0.6811 1.0612 2.1685 0.9483 1.6144 1.6911 2.0098 0.9765 0.9786 0.9817 1.6109 1.3345 2.1761 1.4596 2.6739 4.6640 2.4118 1.1244 5.9688 1.3812 5.1327 1.5037 1.7188 6.4355 1.3659 2.2412 1.4897 1.5378 1.5134 2.7599 1.6444 1.5882 1.3316 1.4048 1.3418 1.3764 1.3441 1.3543 1.3669 1.5459 1.3959 3.1778 3.3872 11.1194 16.7761 15.9814 5.4025 5.4230 5.6910 5.4842 5.6088 5.5019 5.5166 6.1008 6.1087 6.1499 6.1486 6.1921 6.2091 6.2200 6.2503 6.3368 6.3903 6.3861 0.0706 0.0483 1.0929 0.1672 0.0024 0.0012 0.0418 1.2033 0.0886 15.7258 5.7057 0.8312 0.4200 10.2460 3.6903 1.1499 0.5333 0.1279 3.0898 0.0592 6.9210 6.0187 0.0252 2.1094 22.3571 0.6326 7.9051 18.8506 19.1777 1.7621 6.1612 6.0046 1.6281 6.8614 14.3073 16.3321 1.7500 0.4284 5.0478 11.3187 36.1799 35.1053 16.4658 21.0604 2.1998 197.8648 55.8107 6.8976 0.5652 0.0339 0.0790 7.7077 3.4572 101.0684 10.2509 16.8655 22.6446 2.5464 4.3037 47.2105 5.2785 32.7838 61.7301 50.9567 36.2695 22.4779 11.8683 79.7180 1.6246 65.8014 572.2634 7.0156 22.2637 3.5727 19.5336 14.6362 7.2515 16.9069 30.9869 3.7460 22.8139 72.9641 55.8667 340.1405 66.7960 504.2846 465.7648 28.9651 24.5319 7.7091 36.1057 35.9602 38.8839 30.6617 4.7890 18.6260 74.2386 46.5153 38.3319 20.2714 20.1003 18.8775 0.4112 0.7818 0.4362 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.13 0.00 0.00 -0.04 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