Gaussian 09 GINC-KIMIK2023 CBGUSER 000271956 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 304.21489999999983 0 1 AuxInfo=1/0/N:16,14,13,12,10,9,11,19,20,21,22,23,17,7,18,6,8,15,24,5,4,1,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,24.1/rA:38O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s9;s1s4s8;s12s14;;;s17;s17;s18s19;s18s20;s5s17;s2s3s18;s9;s10;s11;s12;s13;s14;s16;s4;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5766.inp" -scrdir="/scratch/" chk=000271956.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 000271956 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 16 16 16 14 14 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 17 17 17 18 18 18 19 19 20 20 21 22 23 15 24 38 24 5 15 32 23 7 8 9 10 12 11 15 14 25 13 26 13 27 16 28 29 16 30 31 19 20 23 21 22 24 21 33 22 34 35 36 37 1.2024 1.3827 0.9946 1.2105 1.3622 1.438 1.029 1.3071 1.4206 1.4331 1.4319 1.4308 1.432 1.3762 1.5008 1.372 1.091 1.373 1.0908 1.4229 1.0919 1.3716 1.0897 1.0898 1.4262 1.0903 1.0895 1.4085 1.4061 1.4775 1.4039 1.4051 1.4752 1.3935 1.0888 1.3937 1.095 1.0938 1.0945 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 5 5 15 4 7 7 8 6 6 10 6 6 11 6 6 14 7 7 13 8 8 13 7 7 16 10 10 11 9 9 16 1 1 4 12 12 14 19 19 20 21 21 22 17 17 21 17 17 22 18 18 19 18 18 20 5 5 17 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 15 32 32 23 8 9 9 10 12 12 11 15 15 14 25 25 13 26 26 13 27 27 16 28 28 11 29 29 16 30 30 4 8 8 14 31 31 20 23 23 22 24 24 21 33 33 22 34 34 19 35 35 20 36 36 17 37 37 3 18 18 111.969 118.6235 121.9845 119.3899 119.6814 118.3125 119.0508 122.636 119.5302 119.2253 121.2441 121.1211 119.9013 118.9474 120.4102 119.1802 120.4028 120.6394 118.6193 120.7408 120.1295 120.9749 118.8948 120.4797 118.6181 120.9018 120.2599 121.0223 118.7174 120.5605 120.749 118.6898 123.6752 126.0553 110.2653 120.2697 120.9864 118.7431 119.7368 118.3123 121.9509 120.1828 121.4298 118.3874 120.1403 120.3244 119.5353 120.1463 119.7799 120.0738 119.891 119.5294 120.5797 119.9027 119.6218 120.4754 118.6886 126.0138 115.2976 118.754 111.6293 129.6167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 38 38 15 32 5 5 32 32 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 15 15 6 6 11 11 6 6 25 25 7 7 26 26 8 8 27 27 7 7 28 28 9 9 30 30 20 20 23 23 19 19 23 23 19 19 20 20 22 22 24 24 21 21 24 24 21 21 22 22 17 17 33 33 17 17 34 34 2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 24 24 5 5 15 15 15 15 23 23 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 22 3 18 23 23 1 8 1 8 17 37 10 12 10 12 11 15 11 15 14 25 14 25 13 26 13 26 16 28 16 28 13 27 13 27 1 4 1 4 16 30 16 30 11 29 11 29 10 29 10 29 14 31 14 31 12 31 12 31 21 33 21 33 22 34 22 34 5 37 5 37 19 35 19 35 20 36 20 36 2 3 2 3 18 35 18 35 18 36 18 36 -0.0129 179.9909 -179.9277 0.6065 0.3134 179.6021 179.7934 -0.9179 179.9722 -0.0184 -0.6311 179.6123 179.0627 -0.6938 1.0511 179.0297 -178.6311 -0.6525 0.5347 -178.5188 -179.7853 1.1612 -0.0367 -179.7629 179.7147 -0.0114 0.3315 -179.8781 -179.4207 0.3697 -0.7873 178.8862 -178.7848 0.8887 -99.2644 81.4679 78.7581 -100.5097 -0.0022 -179.6934 179.0397 -0.6516 0.3213 -179.4537 -179.9584 0.2666 0.0898 179.87 -179.5904 0.1897 0.2039 179.8912 -179.5816 0.1056 -0.374 179.9318 179.3235 -0.3707 0.0091 -179.9917 179.9975 -0.0033 -0.01 179.9882 -179.9979 0.0003 179.3263 -0.6822 -0.6856 179.3059 -0.0064 179.9915 179.9971 -0.0051 0.0055 -179.992 -179.9978 0.0047 0.0291 -179.9665 -179.9674 0.0369 -0.0009 -179.9988 179.9999 0.002 0.0027 -179.9998 -179.9955 0.002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 11314 LenP2D= 35733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.23D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00479 0.01065 0.01093 0.01203 0.01427 0.01659 0.01693 0.01713 0.01725 0.01764 0.01790 0.01799 0.01825 0.01920 0.01945 0.01980 0.02001 0.02004 0.02051 0.02055 0.02062 0.02088 0.02094 0.02099 0.02108 0.02118 0.02120 0.02147 0.02160 0.02251 0.02281 0.02701 0.02938 0.04860 0.05948 0.14012 0.15600 0.15944 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16003 0.16006 0.16026 0.16041 0.16050 0.20140 0.21962 0.22005 0.22045 0.22098 0.22610 0.22949 0.23143 0.23597 0.24030 0.24415 0.24713 0.24968 0.24999 0.25061 0.25131 0.25761 0.26957 0.27869 0.32926 0.33288 0.33870 0.34247 0.34300 0.34380 0.34597 0.34729 0.34778 0.34792 0.34839 0.34861 0.34897 0.34982 0.35948 0.36611 0.38038 0.38884 0.39804 0.40659 0.41087 0.41155 0.41613 0.42443 0.42904 0.44314 0.44606 0.45354 0.45527 0.46983 0.48288 0.48639 0.48685 0.49011 0.49711 0.52275 0.53168 0.66494 0.89241 1.00587 RFO step: Lambda=-1.02226825D-07. 1 2 0.00124700 0.00000077 0.00000038 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.37613 2.65889 1.87932 2.37274 2.60083 2.67663 1.95175 2.49215 2.74620 2.73656 2.71918 2.70842 2.71101 2.65240 2.85319 2.64079 2.06889 2.63778 2.07194 2.69281 2.06884 2.63653 2.07211 2.06868 2.70196 2.07019 2.06945 2.69020 2.69636 2.77095 2.68110 2.68975 2.80540 2.65809 2.07295 2.64966 2.06763 2.06586 2.06892 2.09674 1.89334 2.10817 2.11058 2.06296 2.05196 2.06324 2.05882 2.16012 2.08955 2.08500 2.10837 2.09500 2.17022 2.01797 2.11344 2.08827 2.08027 2.10731 2.07242 2.10331 2.11557 2.06693 2.10063 2.11216 2.06966 2.10126 2.09328 2.10332 2.08650 2.10566 2.09062 2.08678 2.14582 2.15164 1.98312 2.08983 2.10199 2.09111 2.07996 2.08137 2.12185 2.09076 2.12808 2.06434 2.10641 2.08704 2.08974 2.09719 2.06973 2.11626 2.09120 2.08132 2.11066 2.10084 2.06855 2.11380 2.10553 2.13718 2.04047 2.11799 1.96629 2.19890 -0.00102 3.14044 -3.07594 0.00624 0.07839 -3.13851 -3.00537 0.06091 -3.13374 0.00908 -0.03321 3.13270 3.06232 -0.05496 0.07290 -3.07057 -3.01975 0.11997 0.04490 -3.04358 3.13767 0.04918 -0.02145 3.13819 3.09549 -0.02806 0.02372 -3.13285 -3.09328 0.03333 -0.05931 3.09449 3.08400 -0.04539 -2.42057 0.79662 0.71922 -2.34678 -0.00267 -3.12664 3.08605 -0.03791 0.03716 -3.11807 -3.12280 0.00516 0.00350 -3.12459 3.13265 0.00456 0.01936 3.13710 -3.10699 0.01076 -0.03037 3.13492 3.09364 -0.02425 0.00105 -3.14001 3.14133 0.00027 -0.00111 3.13922 -3.14136 -0.00103 3.13510 -0.00766 -0.00784 3.13260 -0.00041 3.14086 -3.14140 -0.00013 0.00034 -3.14058 3.14135 0.00043 0.00094 -3.14080 -3.14006 0.00139 -0.00029 -3.14155 3.14077 -0.00049 0.00042 3.14133 -3.13988 0.00103 -0.00002 0.00005 0.00001 0.00004 -0.00014 -0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00005 -0.00001 0.00001 -0.00005 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00007 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 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0.00009 0.00000 -0.00007 0.00007 -0.00002 0.00003 -0.00002 0.00003 -0.00007 0.00004 0.00001 -0.00006 0.00004 0.00001 -0.00008 0.00008 -0.00001 -0.00002 0.00003 -0.00003 -0.00005 0.00008 0.00007 -0.00020 0.00013 -0.00013 0.00004 0.00009 0.00001 -0.00009 0.00016 0.00016 0.00056 0.00013 0.00055 0.00012 -0.00090 0.00011 -0.00015 -0.00013 -0.00059 -0.00057 0.00052 0.00049 0.00099 0.00096 0.00053 0.00049 0.00006 0.00002 -0.00024 -0.00001 -0.00026 -0.00004 0.00022 0.00019 0.00024 0.00022 -0.00052 -0.00035 -0.00049 -0.00032 -0.00188 -0.00146 -0.00192 -0.00149 -0.00012 -0.00012 -0.00008 -0.00009 0.00026 0.00033 0.00003 0.00010 0.00013 0.00006 -0.00005 -0.00012 0.00020 0.00003 0.00022 0.00005 -0.00025 -0.00008 -0.00025 -0.00008 0.00001 0.00000 0.00009 0.00008 0.00002 0.00004 -0.00006 -0.00003 0.00048 -0.00048 0.00056 -0.00040 0.00002 0.00001 0.00005 0.00004 0.00001 -0.00003 -0.00002 -0.00006 -0.00006 -0.00017 -0.00004 -0.00014 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00002 -0.00006 -0.00001 2.37621 2.65900 1.87935 2.37283 2.60061 2.67650 1.95180 2.49220 2.74630 2.73658 2.71917 2.70839 2.71098 2.65239 2.85306 2.64079 2.06890 2.63781 2.07193 2.69273 2.06884 2.63654 2.07211 2.06868 2.70191 2.07018 2.06944 2.69019 2.69646 2.77078 2.68107 2.68978 2.80523 2.65807 2.07294 2.64960 2.06763 2.06585 2.06892 2.09676 1.89310 2.10826 2.11061 2.06284 2.05169 2.06319 2.05879 2.16019 2.08954 2.08497 2.10842 2.09500 2.17052 2.01766 2.11345 2.08826 2.08027 2.10732 2.07250 2.10321 2.11559 2.06679 2.10074 2.11219 2.06971 2.10119 2.09327 2.10324 2.08659 2.10565 2.09057 2.08683 2.14583 2.15150 1.98321 2.08983 2.10192 2.09118 2.07995 2.08140 2.12183 2.09080 2.12801 2.06438 2.10643 2.08698 2.08978 2.09720 2.06965 2.11634 2.09119 2.08131 2.11069 2.10082 2.06849 2.11388 2.10560 2.13698 2.04060 2.11786 1.96632 2.19900 -0.00101 3.14034 -3.07578 0.00640 0.07895 -3.13839 -3.00482 0.06103 -3.13464 0.00919 -0.03336 3.13257 3.06172 -0.05553 0.07342 -3.07008 -3.01875 0.12093 0.04543 -3.04309 3.13773 0.04920 -0.02168 3.13818 3.09523 -0.02809 0.02394 -3.13266 -3.09304 0.03355 -0.05983 3.09414 3.08351 -0.04570 -2.42246 0.79516 0.71730 -2.34827 -0.00279 -3.12676 3.08597 -0.03800 0.03741 -3.11774 -3.12277 0.00526 0.00362 -3.12453 3.13260 0.00444 0.01956 3.13713 -3.10676 0.01081 -0.03062 3.13485 3.09339 -0.02433 0.00106 -3.14001 3.14142 0.00035 -0.00109 3.13927 -3.14142 -0.00106 3.13558 -0.00813 -0.00728 3.13220 -0.00039 3.14087 -3.14135 -0.00009 0.00036 -3.14061 3.14134 0.00037 0.00088 -3.14097 -3.14009 0.00125 -0.00032 -3.14158 3.14075 -0.00051 0.00039 3.14135 -3.13994 0.00102 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000017 0.004057 0.001247 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.579905e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 16 17 17 17 18 18 18 19 19 20 20 21 22 23 15 24 38 24 5 15 32 23 7 8 9 10 12 11 15 14 25 13 26 13 27 16 28 29 16 30 31 19 20 23 21 22 24 21 33 22 34 35 36 37 1.2574 1.407 0.9945 1.2556 1.3763 1.4164 1.0328 1.3188 1.4532 1.4481 1.4389 1.4332 1.4346 1.4036 1.5098 1.3974 1.0948 1.3959 1.0964 1.425 1.0948 1.3952 1.0965 1.0947 1.4298 1.0955 1.0951 1.4236 1.4269 1.4663 1.4188 1.4234 1.4846 1.4066 1.097 1.4021 1.0941 1.0932 1.0948 1.1095 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 5 5 15 4 7 7 8 6 6 10 6 6 11 6 6 14 7 7 13 8 8 13 7 7 16 10 10 11 9 9 16 1 1 4 12 12 14 19 19 20 21 21 22 17 17 21 17 17 22 18 18 19 18 18 20 5 5 17 2 2 3 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 15 32 32 23 8 9 9 10 12 12 11 15 15 14 25 25 13 26 26 13 27 27 16 28 28 11 29 29 16 30 30 4 8 8 14 31 31 20 23 23 22 24 24 21 33 33 22 34 34 19 35 35 20 36 36 17 37 37 3 18 18 108.4804 120.789 120.9275 118.1989 117.5684 118.2152 117.962 123.7659 119.7223 119.462 120.8008 120.0345 124.3445 115.6209 121.0909 119.6493 119.1909 120.7399 118.741 120.511 121.2132 118.4261 120.357 121.0181 118.5828 120.3935 119.9363 120.5113 119.5478 120.6452 119.7837 119.5634 122.9462 123.2798 113.6246 119.7387 120.4353 119.8119 119.1732 119.2537 121.573 119.7919 121.9302 118.278 120.6885 119.5784 119.7331 120.1601 118.5869 121.253 119.817 119.2511 120.932 120.3693 118.5189 121.1118 120.6381 122.4515 116.9104 121.3521 112.66 125.9879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 38 38 15 32 5 5 32 32 4 4 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 15 15 6 6 11 11 6 6 25 25 7 7 26 26 8 8 27 27 7 7 28 28 9 9 30 30 20 20 23 23 19 19 23 23 19 19 20 20 22 22 24 24 21 21 24 24 21 21 22 22 17 17 33 33 17 17 34 2 2 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 24 24 5 5 15 15 15 15 23 23 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 15 15 15 15 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 24 24 24 24 21 21 21 21 22 22 22 3 18 23 23 1 8 1 8 17 37 10 12 10 12 11 15 11 15 14 25 14 25 13 26 13 26 16 28 16 28 13 27 13 27 1 4 1 4 16 30 16 30 11 29 11 29 10 29 10 29 14 31 14 31 12 31 12 31 21 33 21 33 22 34 22 34 5 37 5 37 19 35 19 35 20 36 20 36 2 3 2 3 18 35 18 35 18 36 18 -0.0583 179.9337 -176.2385 0.3573 4.4916 -179.8236 -172.195 3.4898 -179.55 0.5202 -1.9031 179.4904 175.4578 -3.1487 4.177 -175.9306 -173.0188 6.8736 2.5728 -174.3844 179.7752 2.818 -1.2288 179.805 177.3587 -1.6075 1.3592 -179.4992 -177.2319 1.9097 -3.3984 177.3011 176.7001 -2.6004 -138.6887 45.6429 41.208 -134.4604 -0.1529 -179.1431 176.8179 -2.1723 2.129 -178.6524 -178.9231 0.2955 0.2004 -179.0258 179.4874 0.2612 1.109 179.7425 -178.0171 0.6164 -1.7399 179.618 177.2525 -1.3896 0.0602 -179.9093 179.9851 0.0156 -0.0637 179.8642 -179.9869 -0.0589 179.6279 -0.4386 -0.4491 179.4845 -0.0234 179.9578 -179.9888 -0.0076 0.0197 -179.942 179.9863 0.0247 0.054 -179.9545 -179.9119 0.0796 -0.0168 -179.9977 179.9527 -0.0283 0.0243 179.9849 -179.9017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13247 0.85918 0.98003 0.82683 1.30691 1.00787 1.08932 0.39087 0.33803 0.20212 1.13229 0.85947 0.94719 0.88067 1.02499 1.25725 1.18700 0.24853 0.50887 0.40572 1.13244 0.85923 0.97209 0.83614 1.24549 1.03904 1.12752 0.37726 0.36826 0.26541 1.15926 0.83101 0.83818 0.73241 0.91274 1.16348 0.99944 0.10178 0.46194 0.20572 1.15983 0.83015 0.89968 0.75209 0.85564 0.86634 1.16666 -0.06348 0.24721 0.20284 1.17431 0.81373 0.75305 0.46494 0.90611 0.92130 0.79753 -0.14072 -0.02837 0.16429 1.17432 0.81377 0.75579 0.43029 0.90542 0.92880 0.78819 -0.25484 -0.07133 0.15163 1.17426 0.81376 0.75284 0.39970 0.89424 0.93636 0.80863 -0.06832 -0.08857 0.19805 1.17434 0.81396 0.75256 0.54793 0.93093 0.91894 0.78462 0.19561 0.01770 0.22579 1.17436 0.81396 0.75449 0.55001 0.92736 0.92261 0.77680 0.19651 0.09073 0.23251 1.17436 0.81401 0.75278 0.55456 0.90779 0.94335 0.77696 0.11950 0.14115 0.22134 1.17435 0.81397 0.75391 0.53976 0.92214 0.92520 0.78123 0.18551 0.09036 0.23718 1.17437 0.81411 0.75444 0.51303 0.90025 0.94953 0.77663 0.01671 0.11955 0.21713 1.17438 0.81409 0.75480 0.52581 0.89997 0.94883 0.77316 0.01590 0.12803 0.21871 1.17446 0.81384 0.78868 0.27172 0.91134 0.75095 0.85440 0.12891 0.16937 0.05685 1.17438 0.81411 0.75479 0.52595 0.90275 0.94647 0.77347 0.05005 0.09183 0.20897 1.17438 0.81395 0.76413 0.39611 0.90492 0.77261 0.92775 -0.11580 0.17413 -0.28134 1.17430 0.81396 0.75696 0.41715 0.88913 0.81421 0.93099 -0.04924 0.20695 -0.21391 1.17434 0.81401 0.75090 0.54658 0.92881 0.77477 0.92933 0.07611 0.24175 0.15236 1.17435 0.81399 0.75230 0.56605 0.94044 0.76155 0.92635 0.09635 0.21444 0.11990 1.17437 0.81398 0.75391 0.56186 0.94250 0.75006 0.92787 0.07069 0.21359 0.12428 1.17438 0.81396 0.75367 0.56572 0.92906 0.74573 0.94368 0.06020 0.21162 0.16783 1.17434 0.81411 0.76459 0.51690 0.90578 0.79891 0.90837 0.07058 0.23120 0.21390 1.17455 0.81383 0.80879 0.18825 0.91988 0.74413 0.81861 0.14251 0.16386 0.11299 0.51760 0.22321 0.51782 0.23638 0.51615 0.22619 0.51848 0.23770 0.51787 0.24442 0.51784 0.24644 0.51845 0.24554 0.49122 0.20580 0.51870 0.24965 0.50970 0.20167 0.51120 0.20876 0.51105 0.21722 0.51622 0.26253 0.47060 0.14616 -3.5035 1.2539 5.9456 7.0141 -123.2242 -129.1059 -143.3626 2.8727 5.1650 -3.3992 8.6733 2.7917 -11.4650 2.8727 5.1650 -3.3992 -96.8508 3.6362 15.6135 -50.2981 36.5787 143.2433 12.3715 8.0086 -3.4539 14.4520 -15144.4674 -1223.8021 -746.0991 241.4828 629.0855 -96.3748 -68.7106 54.8927 -49.9190 -2890.3942 -3295.8543 -387.3029 -8.5926 -22.2383 -25.4593 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:16,14,13,12,10,9,11,19,20,21,22,23,17,7,18,6,8,15,24,5,4,1,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,24.1/rA:38O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s9;s1s4s8;s12s14;;;s17;s17;s18s19;s18s20;s5s17;s2s3s18;s9;s10;s11;s12;s13;s14;s16;s4;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.891359 0.000000 9.181077 2.322630 0.000000 2.350416 8.728780 8.561192 0.000000 2.808992 7.441235 7.188191 1.376302 0.000000 3.677469 11.602984 11.521031 3.053175 4.390149 0.000000 4.884147 12.950271 12.935988 4.418790 5.782036 1.453227 0.000000 2.438063 11.168175 10.881110 2.449463 3.743438 1.448125 2.489747 0.000000 4.181353 10.966658 11.007211 3.059571 4.192249 1.438926 2.478575 2.546344 0.000000 5.126953 13.779289 13.655741 5.111274 6.473717 2.496262 1.433232 2.848950 3.791509 0.000000 2.929638 12.150141 11.759715 3.576640 4.772243 2.470188 2.839926 1.403591 3.807604 2.442170 0.000000 6.135900 13.572709 13.720968 5.395575 6.708757 2.494144 1.434602 3.802839 2.834451 2.493578 4.274264 0.000000 4.335200 13.426035 13.129604 4.785902 6.064038 2.868015 2.459213 2.464468 4.302698 1.395855 1.424975 3.770061 0.000000 5.569969 11.711808 11.928849 4.347338 5.397877 2.469843 2.843832 3.815285 1.397445 4.275875 4.936904 2.443361 5.129953 0.000000 1.257396 9.852952 9.434561 1.416413 2.428200 2.616051 3.911604 1.509842 3.103550 4.353208 2.466260 5.107099 3.803021 4.499497 0.000000 6.424698 13.010713 13.269460 5.372615 6.555050 2.869312 2.463222 4.316411 2.456452 3.771353 5.132414 1.395189 4.920944 1.429816 5.347067 0.000000 5.098645 5.060049 5.141916 3.669443 2.420795 6.584725 7.944143 6.113124 6.108608 8.734074 7.139142 8.689420 8.395197 7.060511 4.848307 8.309847 0.000000 7.491030 2.406884 2.443577 6.449538 5.118713 9.385927 10.766640 8.861850 8.839864 11.546174 9.825134 11.489147 11.134684 9.718654 7.501336 11.024183 2.838630 0.000000 6.459373 4.185195 4.885823 4.797316 3.698747 7.547696 8.839969 7.234379 6.954781 9.699688 8.291017 9.445871 9.469642 7.726945 6.088495 8.955713 1.423594 2.444596 0.000000 5.050149 4.858351 4.307570 4.262616 2.886624 7.242098 8.653298 6.578130 6.854424 9.350060 7.502600 9.512065 8.855326 7.915116 5.151397 9.195824 1.426854 2.451513 2.458214 0.000000 7.529938 2.778597 3.710231 6.081965 4.878218 8.897822 10.215077 8.530816 8.284379 11.062650 9.558590 10.828017 10.781031 9.046060 7.304034 10.306890 2.459495 1.418775 1.406602 2.837237 0.000000 6.355791 3.715814 2.906401 5.662788 4.287449 8.634035 10.048133 7.975600 8.194315 10.751621 8.877330 10.880193 10.239795 9.201695 6.536722 10.510706 2.451986 1.423354 2.825414 1.402140 2.458772 0.000000 4.119695 6.485737 6.587384 2.305091 1.318787 5.160234 6.495525 4.748307 4.749952 7.296056 5.823567 7.254379 7.022190 5.752514 3.610991 6.943086 1.466322 4.304704 2.493371 2.525259 3.789877 3.803154 0.000000 8.828141 1.407022 1.255599 7.912976 6.567886 10.853607 12.242229 10.308935 10.289341 13.015383 11.247498 12.960391 12.574862 11.146398 8.921404 12.468749 4.322605 1.484556 3.818560 3.791605 2.538652 2.496388 5.788863 0.000000 3.754799 10.028797 10.004167 2.507975 3.402552 2.197212 3.474116 2.797294 1.094811 4.681684 4.183075 3.927585 4.961469 2.154954 2.780649 3.442565 5.226492 7.886083 6.120069 5.905065 7.400570 7.217600 3.956582 9.315605 0.000000 6.202824 14.800575 14.727048 6.176086 7.543919 3.482949 2.183470 3.945231 4.659131 1.096423 3.441591 2.708797 2.169006 4.898680 5.448806 4.099291 9.770702 12.592841 10.691333 10.424141 12.067135 11.825397 8.322235 14.066503 5.624967 0.000000 2.637942 12.005028 11.458772 3.805008 4.789059 3.454005 3.934664 2.152105 4.689374 3.434489 1.094780 5.368911 2.192245 5.909509 2.608768 6.200511 7.109864 9.659192 8.329866 7.305256 9.519558 8.631230 5.915968 11.032975 4.883426 4.348535 0.000000 7.048205 14.609454 14.785564 6.408737 7.742496 3.480632 2.183032 4.670524 3.930826 2.706665 4.895863 1.096516 4.097561 3.443020 6.059155 2.167235 9.729755 12.539834 10.462882 10.566525 11.853577 11.939651 8.284503 14.014938 5.023595 2.458145 5.974291 0.000000 4.999156 14.205228 13.840072 5.687635 6.904423 3.962544 3.454700 3.447016 5.396782 2.167575 2.183455 4.657855 1.094700 6.197951 4.648776 5.894632 9.221273 11.908106 10.314258 9.615894 11.600185 10.978174 7.887359 13.326752 6.038807 2.508307 2.518129 4.800248 0.000000 6.175869 11.411973 11.720740 4.808674 5.655588 3.460162 3.938872 4.704432 2.161908 5.370264 5.916057 3.430738 6.200294 1.095498 5.151564 2.188637 7.026056 9.533731 7.570043 7.907158 8.826326 9.111720 5.845017 10.914313 2.475839 5.974226 6.838705 4.342864 7.275120 0.000000 7.495212 13.655848 14.022603 6.370658 7.499006 3.964323 3.457825 5.411502 3.442474 4.657424 6.200672 2.166507 5.893932 2.191008 6.418343 1.095106 9.110585 11.762368 9.652750 10.047928 10.982747 11.326373 7.786338 13.185705 4.336746 4.799476 7.276628 2.504720 6.816555 2.514864 0.000000 3.247208 8.998661 9.081374 1.032824 2.102874 2.747008 3.995281 2.554627 2.651965 4.812534 3.726084 4.820634 4.717340 3.783982 2.110805 4.740108 3.998045 6.836481 4.892535 4.861130 6.261449 6.230371 2.533343 8.319910 2.319995 5.814197 4.168632 5.818844 5.672107 4.263824 5.694256 0.000000 6.818299 4.825824 5.846687 4.874663 4.015930 7.374723 8.574354 7.225084 6.732909 9.484488 8.310549 9.063147 9.381038 7.366609 6.254978 8.526276 2.184401 3.438392 1.096956 3.452262 2.170796 3.922364 2.701286 4.705997 6.002694 10.421495 8.463677 10.042674 10.252351 7.182071 9.153644 4.735283 0.000000 4.198487 5.843719 4.988668 3.875896 2.557665 6.791715 8.211674 5.993907 6.529725 8.822706 6.839220 9.166501 8.232871 7.694528 4.505726 8.949450 2.174184 3.451560 3.442243 1.094141 3.931168 2.180602 2.733404 4.675746 5.590257 9.912513 6.561304 10.214661 8.953349 7.782056 9.860408 4.657373 4.346010 0.000000 8.551308 2.410033 4.010066 6.977052 5.843528 9.695436 10.967500 9.414750 9.027544 11.850984 10.458884 11.497058 11.634256 9.684297 8.253577 10.917617 3.455079 2.173427 2.180470 3.930328 1.093205 3.445043 4.672278 2.755175 8.180586 12.825211 10.461948 12.501462 12.463875 9.401382 11.525587 7.048155 2.512621 5.024325 0.000000 6.674416 4.054970 2.570542 6.336634 4.971304 9.278304 10.705228 8.526522 8.893724 11.348391 9.353611 11.596418 10.750936 9.951349 7.041078 11.267271 3.452705 2.170859 3.919944 2.179690 3.440655 1.094828 4.700981 2.671807 7.899034 12.435279 9.014252 12.658031 11.440741 9.880904 12.109709 7.011225 5.016893 2.535509 4.334035 0.000000 4.747217 6.857160 7.287136 2.566866 2.130872 4.996998 6.217039 4.829999 4.506635 7.095167 5.942425 6.829075 6.991101 5.334008 3.980342 6.453816 2.203157 4.894606 2.676142 3.498068 4.080513 4.654345 1.109547 6.361079 3.860501 8.057343 6.189986 7.825139 7.892448 5.397618 7.225096 2.324168 2.411287 3.829124 4.772361 5.631692 0.000000 10.735676 0.994492 2.379042 9.664830 8.357825 12.555776 13.913836 12.095531 11.918989 14.733450 13.060818 14.545960 14.353878 12.667491 10.754759 13.977948 6.003208 3.257927 5.175013 5.687937 3.768906 4.447942 7.443468 1.963621 10.965652 15.761535 12.881866 15.587251 15.119055 12.351566 14.619748 9.965110 5.816934 6.619456 3.374287 4.593212 7.843655 0.000000 0.6824910 0.0727397 0.0677558 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= 250 250 250 250 250 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 11296 LenP2D= 35638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.40D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1065.80613372599 -1065.65519271945 0.150941006540 -1066.09233819394 -0.437145474494 -1066.15820349600 -0.065865302051 -1066.21244910991 -0.054245613911 -1066.21878557607 -0.006336466160 -1066.21940823212 -0.000622656055 -1066.21950059699 -0.000092364868 -1066.21951289887 -0.000012301876 -1066.21950812348 0.000004775389 -1066.21950769114 0.000000432340 -1066.21950859865 -0.000000907516 -1066.21950867649 -0.000000077833 -1066.21950871535 -0.000000038864 -1066.21950871783 -0.000000002477 -1066.21950871791 -0.000000000081 -1066.21950871792 -0.000000000007 -1066.21950871794 -0.000000000029 -1066.21950872 18 1.062183197953e+03 -5.952444867642e+03 2.090941194283e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.37840010e+00 4.93305430e-01 2.33919594e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 7 6 6 6 6 6 6 6 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 0.021825523 -0.013816997 -0.069814513 0.008670631 0.007742323 0.028959619 0.020149241 -0.013017259 -0.068100232 -0.006154391 -0.002093949 -0.009280852 0.000772436 -0.000213116 -0.002619818 0.011063027 0.001128257 -0.002791200 -0.015628398 -0.000719895 0.005594315 0.006454524 0.009696784 -0.005048329 0.010974143 -0.012497955 -0.002930489 -0.009764623 0.012721462 0.002591673 -0.005661071 -0.014683136 0.002437615 -0.006314381 -0.014894115 0.003406797 0.005298942 -0.015853703 -0.000883198 -0.006688019 0.015979253 0.001011809 -0.012617845 0.015142083 0.074472518 0.003573261 0.016556447 -0.002544901 -0.018573027 -0.000311968 0.009185975 0.007778149 0.000044727 -0.004032462 0.000781028 0.001016308 0.004250013 -0.003342436 -0.003789779 -0.014747551 0.006837727 0.003527225 0.011383039 -0.001333232 -0.002504044 -0.010229714 0.017146280 0.001109185 -0.004707777 -0.014586653 0.008437173 0.044943781 0.002948310 0.000579692 -0.001170129 -0.003548688 -0.000285187 0.001246891 0.002450514 -0.000870518 -0.000860985 -0.004319979 -0.000299087 0.001462154 -0.002166538 -0.002808376 0.001101465 0.002053254 0.002714695 -0.001069750 -0.002944888 0.002830569 0.000792543 -0.002539476 -0.000373244 0.001867191 -0.002700529 0.000702375 0.004656137 -0.001422165 0.000311184 0.002135498 0.000212880 -0.000260920 -0.001241165 0.001380309 0.000219120 0.000190521 -0.006338133 0.000168648 0.004138377 -0.003725707 -0.001334261 -0.003754864 0.074472518 0.014582971 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1066.23589419115 -1066.23595447429 -0.000060283141 -1066.23595166871 0.000002805574 -1066.23595493141 -0.000003262694 -1066.23595497665 -0.000000045242 -1066.23595499692 -0.000000020274 -1066.23595499821 -0.000000001288 -1066.23595499836 -0.000000000148 -1066.23595499838 -0.000000000026 -1066.23595499840 -0.000000000017 -1066.23595500 10 1.061104895497e+03 -5.924727937608e+03 2.077627784467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.811022 -18.765550 -18.750121 -14.078577 -14.059205 -10.038610 -10.018630 -9.959416 -9.942585 -9.940375 -9.936782 -9.936406 -9.935868 -9.926298 -9.926212 -9.925815 -9.925421 -9.925019 -9.924641 -9.924601 -9.924161 -9.923942 -9.922076 -9.917718 -1.015503 -0.979055 -0.934691 -0.934329 -0.817616 -0.807348 -0.785988 -0.764462 -0.728779 -0.713605 -0.693225 -0.690224 -0.675623 -0.639030 -0.598200 -0.582337 -0.574487 -0.572733 -0.559572 -0.551189 -0.531845 -0.500344 -0.487705 -0.483078 -0.474700 -0.459226 -0.442041 -0.432168 -0.419555 -0.417661 -0.405700 -0.402525 -0.400020 -0.398605 -0.395926 -0.389375 -0.387811 -0.372393 -0.370271 -0.364661 -0.351509 -0.349905 -0.346192 -0.333835 -0.324884 -0.314730 -0.313548 -0.313159 -0.306560 -0.278195 -0.275269 -0.263965 -0.250129 -0.243978 -0.241251 -0.235057 -0.223081 -0.212116 -0.207470 -0.115067 -0.093801 -0.062472 -0.059627 -0.052592 -0.042997 -0.005394 0.017820 0.030551 0.038330 0.044211 0.077999 0.089312 0.094659 0.097244 0.101885 0.107187 0.110207 0.119280 0.122565 0.130188 0.134186 0.138935 0.141165 0.151550 0.157041 0.161694 0.177469 0.184503 0.193138 0.195068 0.195929 0.202207 0.207114 0.214409 0.221895 0.231389 0.239678 0.242284 0.247778 0.251090 0.257187 0.263617 0.270634 0.271751 0.276629 0.286420 0.294990 0.297843 0.310860 0.314369 0.319058 0.323941 0.326675 0.330807 0.333029 0.338592 0.341222 0.351219 0.353544 0.354949 0.359213 0.368849 0.372736 0.374882 0.375307 0.377555 0.384748 0.386993 0.390221 0.394828 0.403410 0.403982 0.409661 0.413686 0.416048 0.419963 0.426053 0.427579 0.433013 0.439596 0.442177 0.447532 0.452802 0.462843 0.467595 0.485427 0.495643 0.505765 0.517336 0.531824 0.538406 0.547478 0.559965 0.570622 0.577809 0.586025 0.598931 0.605010 0.612341 0.619025 0.621485 0.631279 0.645012 0.654771 0.661952 0.669251 0.671729 0.678605 0.702845 0.709619 0.714979 0.741568 0.759032 0.764201 0.790105 0.797216 0.807497 0.816541 0.827731 0.830994 0.839526 0.854864 0.880841 0.914745 0.919198 0.933820 0.939831 0.947948 0.952021 0.963507 0.966412 0.978884 0.987820 1.001339 1.019866 1.035078 1.043180 1.071749 1.083518 1.100094 1.110025 1.113405 1.153483 1.171160 1.190317 1.211782 1.218389 1.223737 1.252474 1.265573 1.290239 1.317509 1.382881 1.427803 1.458478 1.459964 1.528135 1.576008 1.691522 1.722396 22.247492 22.255329 22.458405 22.460135 22.515667 22.525355 22.552942 22.560687 22.569351 22.597799 22.610956 22.646844 22.654692 22.680086 22.707784 22.726221 22.748645 22.766245 22.774055 31.407249 31.518671 41.458486 41.542405 41.548457 29.116275 29.117190 29.117074 22.044956 22.046435 15.956843 15.956068 15.953672 15.953796 15.954850 15.952892 15.953620 15.954178 15.954150 15.954499 15.955497 15.954417 15.954253 15.953076 15.955284 15.955813 15.955405 15.954291 15.954202 2.505101 2.226692 2.847378 2.435318 1.580942 1.624010 1.787622 1.527160 1.619724 1.720071 1.622053 1.651965 1.664754 1.705780 1.747872 1.608110 1.461103 1.511781 1.606651 1.578514 1.622839 1.359773 1.313064 1.335825 1.520602 1.220795 1.515560 1.553272 1.279738 1.957192 1.402537 1.473346 1.486974 1.676806 1.371250 1.447569 1.284979 1.460841 1.360284 1.680378 1.283784 1.887382 1.389146 1.901390 1.415846 1.483365 1.481440 1.451135 1.155077 1.992774 1.488384 1.615342 1.837351 1.167302 1.200716 2.461928 1.785245 1.966639 1.653240 1.748966 1.549392 1.705901 1.575279 1.423480 1.768896 1.929920 1.877352 1.611453 1.578106 1.366567 1.865834 1.201247 1.235741 1.292042 1.739259 1.402190 1.422282 1.322442 1.598490 1.563762 1.323966 1.634978 2.036131 1.430401 1.588781 1.890091 1.736327 1.352931 1.325665 1.371836 1.171940 1.364362 1.309155 1.151859 1.742726 1.552383 1.294806 1.293184 1.265323 1.395580 1.722106 1.445119 1.488098 1.520663 1.791631 1.367329 1.455512 1.924822 1.684294 1.744684 1.355209 1.574478 1.673796 1.690494 1.710853 2.038126 1.577984 1.894347 1.788827 1.749866 1.690120 1.860415 1.477517 1.975672 1.911582 1.704162 2.025367 1.721992 1.979142 1.603223 1.785673 1.983361 1.884579 1.902676 2.453890 2.318928 1.790008 1.485430 2.103113 2.034121 1.952286 1.920140 2.240049 1.893026 1.999484 2.011542 1.538636 2.342497 2.813376 2.732393 1.962912 2.037852 2.142714 2.185789 2.458658 2.504272 2.346862 1.955666 2.947081 2.790240 3.064565 2.834662 2.179849 2.544698 2.596625 2.491639 2.381468 2.545792 2.334050 2.622464 2.342703 2.364187 2.011290 2.336595 2.618288 2.508770 2.628587 2.581662 2.707381 2.651109 2.746858 2.598708 2.840992 2.836158 2.804026 2.950059 2.779753 2.925094 2.905462 2.939041 2.949287 2.926313 2.914373 2.820470 2.933103 2.761311 3.034414 2.771801 2.926156 2.844063 2.781612 2.644822 2.549749 2.836995 2.856731 2.713582 3.080467 2.880014 2.780660 2.717781 3.079238 3.195148 2.979270 2.878423 2.946965 2.929601 3.852251 4.837970 5.151479 5.169145 57.412789 57.413011 57.406618 57.409277 57.405132 57.405764 57.400755 57.407011 57.403625 57.405225 57.400442 57.390247 57.397604 57.404110 57.398939 57.399682 57.389938 57.380918 57.377053 80.094921 80.046446 105.853810 105.841374 105.844222 1.061104895497D+03 PT4780.600S 2018-03-15T06:32:12.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N C C C C C C C 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 -0.133635 -0.451974 -0.222880 -0.405955 0.083036 0.173833 0.377969 0.179045 -0.362367 -0.439340 -0.405792 -0.423608 -0.235745 -0.253681 0.079491 -0.242790 0.469173 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43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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AuxInfo=1/0/N:16,14,13,12,10,9,11,19,20,21,22,23,17,7,18,6,8,15,24,5,4,1,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,24.1/rA:38O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s9;s1s4s8;s12s14;;;s17;s17;s18s19;s18s20;s5s17;s2s3s18;s9;s10;s11;s12;s13;s14;s16;s4;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000271956 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C19H14N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.21489999999983 0 1 AuxInfo=1/0/N:16,14,13,12,10,9,11,19,20,21,22,23,17,7,18,6,8,15,24,5,4,1,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,24.1/rA:38O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s9;s1s4s8;s12s14;;;s17;s17;s18s19;s18s20;s5s17;s2s3s18;s9;s10;s11;s12;s13;s14;s16;s4;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6540.inp" -scrdir="/scratch/" chk=000271956-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 000271956 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 16 16 16 14 14 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000033 0.009052 0.003653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.061287e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1719.7593012163 268 632 268 83 83 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:16,14,13,12,10,9,11,19,20,21,22,23,17,7,18,6,8,15,24,5,4,1,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,24.1/rA:38O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s9;s1s4s8;s12s14;;;s17;s17;s18s19;s18s20;s5s17;s2s3s18;s9;s10;s11;s12;s13;s14;s16;s4;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.891359 0.000000 9.181077 2.322630 0.000000 2.350416 8.728781 8.561192 0.000000 2.808992 7.441235 7.188190 1.376303 0.000000 3.677469 11.602984 11.521030 3.053175 4.390150 0.000000 4.884147 12.950272 12.935988 4.418790 5.782037 1.453227 0.000000 2.438063 11.168175 10.881110 2.449462 3.743439 1.448125 2.489747 0.000000 4.181353 10.966658 11.007211 3.059571 4.192250 1.438927 2.478576 2.546345 0.000000 5.126953 13.779289 13.655740 5.111274 6.473717 2.496262 1.433232 2.848950 3.791509 0.000000 2.929638 12.150140 11.759714 3.576639 4.772243 2.470188 2.839927 1.403591 3.807604 2.442170 0.000000 6.135900 13.572709 13.720967 5.395575 6.708757 2.494144 1.434602 3.802839 2.834451 2.493577 4.274264 0.000000 4.335201 13.426036 13.129604 4.785902 6.064039 2.868015 2.459213 2.464468 4.302698 1.395855 1.424976 3.770060 0.000000 5.569969 11.711808 11.928849 4.347339 5.397877 2.469844 2.843832 3.815286 1.397445 4.275875 4.936904 2.443361 5.129953 0.000000 1.257395 9.852952 9.434561 1.416412 2.428200 2.616051 3.911605 1.509843 3.103551 4.353208 2.466260 5.107099 3.803021 4.499497 0.000000 6.424698 13.010713 13.269460 5.372615 6.555050 2.869312 2.463221 4.316411 2.456452 3.771353 5.132414 1.395190 4.920944 1.429815 5.347067 0.000000 5.098644 5.060049 5.141916 3.669444 2.420795 6.584725 7.944143 6.113124 6.108608 8.734074 7.139141 8.689419 8.395198 7.060511 4.848307 8.309846 0.000000 7.491029 2.406884 2.443577 6.449538 5.118713 9.385927 10.766641 8.861851 8.839864 11.546174 9.825134 11.489147 11.134684 9.718655 7.501336 11.024183 2.838630 0.000000 6.459373 4.185195 4.885823 4.797316 3.698746 7.547696 8.839969 7.234379 6.954781 9.699687 8.291016 9.445871 9.469642 7.726945 6.088494 8.955713 1.423594 2.444597 0.000000 5.050149 4.858351 4.307570 4.262617 2.886624 7.242098 8.653298 6.578130 6.854424 9.350060 7.502600 9.512064 8.855326 7.915116 5.151397 9.195824 1.426854 2.451513 2.458213 0.000000 7.529938 2.778597 3.710230 6.081966 4.878218 8.897823 10.215077 8.530816 8.284379 11.062650 9.558590 10.828017 10.781031 9.046061 7.304034 10.306890 2.459495 1.418775 1.406603 2.837237 0.000000 6.355790 3.715815 2.906400 5.662788 4.287449 8.634035 10.048133 7.975599 8.194315 10.751621 8.877329 10.880192 10.239795 9.201695 6.536721 10.510705 2.451986 1.423354 2.825415 1.402140 2.458772 0.000000 4.119695 6.485737 6.587383 2.305092 1.318787 5.160234 6.495525 4.748307 4.749953 7.296056 5.823567 7.254379 7.022190 5.752515 3.610991 6.943086 1.466322 4.304704 2.493371 2.525259 3.789877 3.803154 0.000000 8.828140 1.407023 1.255599 7.912977 6.567886 10.853607 12.242230 10.308935 10.289342 13.015383 11.247498 12.960391 12.574863 11.146399 8.921403 12.468749 4.322606 1.484556 3.818561 3.791605 2.538652 2.496388 5.788863 0.000000 3.754799 10.028797 10.004167 2.507975 3.402553 2.197213 3.474116 2.797294 1.094811 4.681684 4.183075 3.927585 4.961469 2.154954 2.780650 3.442565 5.226492 7.886084 6.120069 5.905065 7.400571 7.217600 3.956582 9.315605 0.000000 6.202825 14.800574 14.727047 6.176086 7.543919 3.482949 2.183470 3.945231 4.659131 1.096423 3.441592 2.708796 2.169005 4.898680 5.448806 4.099290 9.770702 12.592841 10.691332 10.424141 12.067135 11.825396 8.322235 14.066503 5.624966 0.000000 2.637942 12.005027 11.458772 3.805007 4.789060 3.454004 3.934664 2.152104 4.689374 3.434488 1.094780 5.368910 2.192245 5.909509 2.608768 6.200511 7.109864 9.659192 8.329865 7.305256 9.519558 8.631229 5.915968 11.032975 4.883426 4.348534 0.000000 7.048205 14.609454 14.785563 6.408736 7.742497 3.480632 2.183031 4.670523 3.930826 2.706665 4.895863 1.096516 4.097560 3.443020 6.059155 2.167235 9.729754 12.539834 10.462881 10.566525 11.853577 11.939651 8.284503 14.014937 5.023594 2.458145 5.974290 0.000000 4.999156 14.205228 13.840072 5.687634 6.904423 3.962544 3.454700 3.447016 5.396782 2.167575 2.183455 4.657855 1.094701 6.197951 4.648776 5.894632 9.221272 11.908106 10.314258 9.615894 11.600185 10.978173 7.887360 13.326752 6.038807 2.508307 2.518129 4.800248 0.000000 6.175868 11.411973 11.720739 4.808674 5.655588 3.460162 3.938872 4.704432 2.161907 5.370263 5.916056 3.430737 6.200293 1.095498 5.151564 2.188637 7.026056 9.533731 7.570042 7.907157 8.826327 9.111720 5.845016 10.914313 2.475838 5.974226 6.838704 4.342864 7.275119 0.000000 7.495212 13.655848 14.022603 6.370658 7.499006 3.964323 3.457825 5.411503 3.442474 4.657424 6.200672 2.166507 5.893932 2.191008 6.418344 1.095106 9.110584 11.762368 9.652749 10.047927 10.982747 11.326373 7.786338 13.185705 4.336746 4.799476 7.276627 2.504720 6.816555 2.514864 0.000000 3.247208 8.998661 9.081374 1.032824 2.102874 2.747008 3.995282 2.554628 2.651966 4.812535 3.726084 4.820634 4.717341 3.783983 2.110805 4.740108 3.998044 6.836481 4.892534 4.861129 6.261449 6.230370 2.533342 8.319909 2.319995 5.814197 4.168632 5.818843 5.672107 4.263824 5.694256 0.000000 6.818298 4.825824 5.846687 4.874663 4.015930 7.374723 8.574354 7.225084 6.732909 9.484487 8.310549 9.063146 9.381038 7.366609 6.254978 8.526275 2.184401 3.438392 1.096956 3.452262 2.170796 3.922365 2.701285 4.705998 6.002694 10.421495 8.463677 10.042673 10.252351 7.182070 9.153644 4.735282 0.000000 4.198487 5.843719 4.988668 3.875896 2.557664 6.791715 8.211674 5.993907 6.529725 8.822705 6.839219 9.166500 8.232871 7.694528 4.505725 8.949449 2.174185 3.451560 3.442243 1.094142 3.931169 2.180602 2.733404 4.675746 5.590257 9.912513 6.561304 10.214660 8.953348 7.782055 9.860407 4.657372 4.346009 0.000000 8.551308 2.410034 4.010066 6.977053 5.843528 9.695436 10.967500 9.414750 9.027544 11.850983 10.458884 11.497058 11.634256 9.684298 8.253577 10.917616 3.455079 2.173428 2.180470 3.930328 1.093205 3.445043 4.672277 2.755175 8.180586 12.825211 10.461948 12.501461 12.463875 9.401381 11.525587 7.048154 2.512621 5.024325 0.000000 6.674415 4.054971 2.570542 6.336634 4.971303 9.278304 10.705228 8.526522 8.893724 11.348391 9.353611 11.596417 10.750936 9.951348 7.041077 11.267271 3.452705 2.170859 3.919944 2.179690 3.440655 1.094827 4.700980 2.671807 7.899034 12.435278 9.014252 12.658030 11.440741 9.880903 12.109708 7.011225 5.016893 2.535509 4.334035 0.000000 4.747217 6.857160 7.287136 2.566867 2.130872 4.996998 6.217040 4.829999 4.506635 7.095167 5.942425 6.829075 6.991101 5.334009 3.980342 6.453815 2.203157 4.894607 2.676142 3.498067 4.080513 4.654345 1.109547 6.361079 3.860501 8.057342 6.189985 7.825139 7.892447 5.397618 7.225096 2.324168 2.411287 3.829123 4.772361 5.631692 0.000000 10.735675 0.994492 2.379042 9.664830 8.357824 12.555776 13.913837 12.095531 11.918989 14.733450 13.060817 14.545960 14.353878 12.667491 10.754758 13.977947 6.003208 3.257926 5.175013 5.687937 3.768906 4.447942 7.443467 1.963620 10.965651 15.761534 12.881866 15.587250 15.119055 12.351566 14.619748 9.965110 5.816934 6.619456 3.374288 4.593212 7.843655 0.000000 C19H14N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:16,14,13,12,10,9,11,19,20,21,22,23,17,7,18,6,8,15,24,5,4,1,2,3/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,22.1,24.1/rA:38O1OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s9;s1s4s8;s12s14;;;s17;s17;s18s19;s18s20;s5s17;s2s3s18;s9;s10;s11;s12;s13;s14;s16;s4;s19;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6824910 0.0727397 0.0677558 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= 14878 NPrTT= 77574 LenC2= 11296 LenP2D= 35638. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.40D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 252 252 252 252 252 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1065.82522856542 -1065.52954973867 0.295678826753 -1066.08654628908 -0.556996550417 -1066.14433217428 -0.057785885202 -1066.22195675356 -0.077624579273 -1066.23358486485 -0.011628111293 -1066.23567838159 -0.002093516737 -1066.23586708595 -0.000188704360 -1066.23589989842 -0.000032812468 -1066.23590528170 -0.000005383284 -1066.23599277571 -0.000087494006 -1066.23599168911 0.000001086599 -1066.23599312800 -0.000001438891 -1066.23599309734 0.000000030662 -1066.23599314459 -0.000000047251 -1066.23599314656 -0.000000001969 -1066.23599314669 -0.000000000138 -1066.23599314670 -0.000000000006 -1066.23599314674 -0.000000000039 -1066.23599315 19 1.061104676377e+03 -5.924727542942e+03 2.077627572202e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419013. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.49D+03 2.50D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 3.67D+02 3.01D+00. 114 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.49D+00 1.77D-01. 114 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.32D-03 3.09D-03. 100 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 3.03D-07 5.80D-05. 21 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.38D-11 4.94D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 3.53D-15 4.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 580 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 283.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 482.735 -12.099 244.096 -20.219 -7.654 124.860 825.158 -44.891 574.903 -56.182 -44.960 242.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3387.100S 2018-03-15T06:46:29.000+01:00 -18.81102 -18.76555 -18.75012 -14.07859 -14.05921 -10.03861 -10.01864 -9.95942 -9.94258 -9.94038 -9.93678 -9.93641 -9.93587 -9.92630 -9.92621 -9.92581 -9.92543 -9.92502 -9.92464 -9.92460 -9.92416 -9.92394 -9.92208 -9.91772 -1.01550 -0.97906 -0.93469 -0.93433 -0.81762 -0.80735 -0.78599 -0.76447 -0.72878 -0.71361 -0.69323 -0.69022 -0.67562 -0.63903 -0.59820 -0.58234 -0.57449 -0.57273 -0.55957 -0.55119 -0.53185 -0.50035 -0.48771 -0.48308 -0.47470 -0.45923 -0.44204 -0.43217 -0.41956 -0.41766 -0.40570 -0.40253 -0.40002 -0.39861 -0.39592 -0.38937 -0.38781 -0.37239 -0.37027 -0.36466 -0.35151 -0.34991 -0.34619 -0.33384 -0.32489 -0.31473 -0.31355 -0.31316 -0.30656 -0.27819 -0.27527 -0.26397 -0.25013 -0.24398 -0.24125 -0.23506 -0.22308 -0.21212 -0.20747 -0.11507 -0.09380 -0.06247 -0.05962 -0.05259 -0.04300 -0.00539 0.01782 0.03055 0.03833 0.04421 0.07800 0.08930 0.09465 0.09724 0.10188 0.10718 0.11020 0.11928 0.12256 0.13019 0.13418 0.13893 0.14116 0.15155 0.15704 0.16169 0.17747 0.18451 0.19314 0.19505 0.19593 0.20220 0.20711 0.21440 0.22189 0.23138 0.23965 0.24229 0.24777 0.25108 0.25719 0.26360 0.27062 0.27174 0.27664 0.28643 0.29498 0.29785 0.31086 0.31437 0.31906 0.32393 0.32668 0.33080 0.33304 0.33859 0.34123 0.35120 0.35354 0.35496 0.35922 0.36884 0.37274 0.37487 0.37530 0.37752 0.38474 0.38699 0.39019 0.39481 0.40339 0.40397 0.40965 0.41366 0.41605 0.41996 0.42604 0.42757 0.43301 0.43959 0.44217 0.44753 0.45279 0.46284 0.46759 0.48543 0.49560 0.50577 0.51732 0.53181 0.53841 0.54743 0.55997 0.57061 0.57780 0.58602 0.59893 0.60502 0.61233 0.61902 0.62148 0.63126 0.64500 0.65477 0.66196 0.66925 0.67171 0.67860 0.70283 0.70962 0.71498 0.74157 0.75900 0.76418 0.79011 0.79721 0.80749 0.81654 0.82773 0.83099 0.83952 0.85486 0.88084 0.91474 0.91919 0.93382 0.93982 0.94795 0.95203 0.96351 0.96641 0.97887 0.98783 1.00135 1.01985 1.03507 1.04317 1.07174 1.08354 1.10009 1.11001 1.11341 1.15349 1.17117 1.19032 1.21181 1.21846 1.22371 1.25248 1.26558 1.29024 1.31750 1.38289 1.42780 1.45847 1.45995 1.52812 1.57600 1.69152 1.72239 22.24749 22.25533 22.45840 22.46013 22.51567 22.52535 22.55294 22.56069 22.56935 22.59780 22.61095 22.64684 22.65469 22.68009 22.70779 22.72622 22.74864 22.76624 22.77406 31.40724 31.51866 41.45849 41.54240 41.54845 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N C C C C C C C 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 -0.200159 -0.442944 -0.248852 -0.410175 0.071095 0.191272 0.396099 0.153146 -0.396695 -0.430463 -0.383177 -0.424077 -0.238337 -0.250094 0.112459 -0.243509 0.468838 0.260233 -0.379537 -0.361974 -0.329697 -0.347587 -0.387622 0.111613 0.271714 0.243923 0.271533 0.241826 0.237330 0.233583 0.234522 0.312370 0.227914 0.288167 0.275985 0.273959 0.212757 0.384561 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.200159 -0.058383 -0.248852 -0.097805 0.071095 0.191272 0.396099 0.153146 -0.124981 -0.186540 -0.111643 -0.182251 -0.001007 -0.016511 0.112459 -0.008987 0.468838 0.260233 -0.151623 -0.073807 -0.053712 -0.073627 -0.174865 0.111613 0.00000 1.54894460e+00 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