Gaussian 09 GINC-KIMIK2123 CBGUSER 000078885 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 308.2068999999998 0 1 AuxInfo=1/0/N:21,22,18,19,16,17,14,15,23,24,10,11,8,9,12,13,20,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,23.1,24.1/rA:38O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s5;;;s6s10;s7s11;s8s12;s9s13;s8;s9;s10s16;s11s17;s1s4s5;s10;s11;s2s6;s3s7;s14;s15;s16;s17;s18;s19;s4;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24052.inp" -scrdir="/scratch/" chk=000078885.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078885 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 14 14 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 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 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 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 15 16 16 17 17 18 19 21 21 21 22 22 22 20 23 24 8 20 31 9 20 32 12 23 13 24 14 16 15 17 12 18 21 13 19 22 14 15 25 26 18 27 19 28 29 30 33 34 35 36 37 38 1.2268 1.1766 1.1766 1.3953 1.4162 1.0169 1.4149 1.4041 1.0169 1.4003 1.1786 1.4002 1.1785 1.3948 1.3949 1.3851 1.3852 1.3949 1.3948 1.4937 1.395 1.3948 1.4937 1.3949 1.3949 1.0881 1.0874 1.3948 1.0806 1.3948 1.0795 1.087 1.087 1.0952 1.0957 1.0947 1.0956 1.0947 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 20 9 9 20 12 13 4 4 14 5 5 15 12 12 18 13 13 19 6 6 10 7 7 11 8 8 12 9 9 13 8 8 18 9 9 19 10 10 16 11 11 17 1 1 4 10 10 10 33 33 34 11 11 11 36 36 37 4 4 4 5 5 5 6 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 21 21 21 22 22 22 22 22 22 20 31 31 20 32 32 23 24 14 16 16 15 17 17 18 21 21 19 22 22 10 14 14 11 15 15 12 25 25 13 26 26 18 27 27 19 28 28 16 29 29 17 30 30 4 5 5 33 34 35 34 35 35 36 37 38 37 38 38 128.62 115.4361 115.9439 127.99 115.4201 116.5899 112.6173 112.6152 120.0294 119.9745 119.996 119.319 119.2728 121.4082 120.0014 120.9728 119.0258 119.9985 120.9761 119.0255 120.7668 119.2332 119.9999 120.7641 119.2387 119.9972 119.9991 120.0803 119.9204 119.2952 120.5934 120.1112 120.0098 124.496 115.4942 119.2976 125.2925 115.4099 119.9937 120.8476 119.1586 120.0034 120.8454 119.1512 124.7029 125.3321 109.965 110.8898 111.6292 110.4334 106.7681 109.347 107.642 111.63 110.4326 110.8887 107.6458 106.7729 109.3396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A60 A61 A62 A63 2 3 2 3 23 24 23 24 6 7 6 7 7 6 7 6 -1 -1 -2 -2 180.0477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0408 180.0333 180.042 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 20 20 31 31 8 8 31 31 20 20 32 32 9 9 32 32 23 23 24 24 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 18 18 21 21 12 12 21 21 12 12 12 18 18 18 19 19 22 22 13 13 22 22 13 13 13 19 19 19 6 6 10 10 7 7 11 11 8 8 27 27 9 9 28 28 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 8 8 8 8 20 20 20 20 9 9 9 9 20 20 20 20 12 12 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 12 12 12 12 18 18 18 18 21 21 21 21 21 21 13 13 13 13 19 19 19 19 22 22 22 22 22 22 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 14 16 14 16 1 5 1 5 15 17 15 17 1 4 1 4 10 14 11 15 12 25 12 25 18 27 18 27 13 26 13 26 19 28 19 28 6 14 6 14 16 29 16 29 33 34 35 33 34 35 7 15 7 15 17 30 17 30 36 37 38 36 37 38 8 25 8 25 9 26 9 26 10 29 10 29 11 30 11 30 -179.9759 -0.0019 0.027 -179.999 0.0068 179.9991 -179.9961 -0.0039 -179.9252 0.0487 0.032 -179.9942 -0.0096 179.9981 -179.9663 0.0415 90.0677 -89.996 90.0695 -89.9992 179.9834 0.142 0.0095 -179.8319 -179.9736 0.0543 0.0004 -179.9717 179.9853 0.1473 0.012 -179.826 -179.9756 0.0643 -0.0023 -179.9624 179.9363 0.0004 -0.0612 -179.9971 0.0095 179.9043 -179.993 -0.0982 49.8982 168.8137 -71.4742 -130.0993 -11.1838 108.5283 179.9359 0.0051 -0.0717 179.9975 0.0047 179.8977 -179.9878 -0.0949 168.8117 -71.4715 49.8903 -11.1958 108.521 -130.1172 -179.9467 -0.1051 -0.0099 179.8318 -179.9452 -0.1063 -0.0134 179.8255 -0.0099 -179.9064 179.9647 0.0681 -0.0062 -179.901 179.9578 0.063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 228 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= 11200 LenP2D= 35311. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.72D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00367 0.00849 0.01255 0.01480 0.01494 0.01568 0.01609 0.01611 0.01612 0.01639 0.01688 0.01754 0.02031 0.02033 0.02047 0.02076 0.02104 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02165 0.02183 0.02216 0.02228 0.02272 0.02396 0.04622 0.05921 0.07191 0.07192 0.07225 0.07227 0.08591 0.13027 0.15648 0.15975 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16011 0.16045 0.16262 0.22369 0.22435 0.22906 0.23077 0.23426 0.23579 0.24030 0.24608 0.24820 0.24998 0.25000 0.25000 0.25058 0.25067 0.25965 0.30217 0.33049 0.33538 0.34172 0.34185 0.34203 0.34217 0.34274 0.34376 0.34753 0.35073 0.35149 0.35162 0.35260 0.36004 0.36870 0.41103 0.42330 0.42514 0.43126 0.43398 0.44029 0.44628 0.44831 0.44898 0.45575 0.46069 0.46404 0.46472 0.46484 0.46491 0.46640 0.47416 0.48104 0.50589 0.57546 0.91362 1.07566 1.14433 1.16385 1.17509 RFO step: Lambda=-5.21905614D-05. 1 0.00270970 0.00678397 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.38686 2.31090 2.31084 2.68849 2.66225 1.93196 2.69064 2.66094 1.93180 2.62421 2.27984 2.62406 2.27982 2.67809 2.68361 2.67764 2.68321 2.69909 2.67136 2.86584 2.69909 2.67120 2.86589 2.67591 2.67621 2.07428 2.07405 2.66757 2.06114 2.66816 2.06095 2.07132 2.07131 2.09140 2.08500 2.09226 2.08497 2.09226 2.09139 2.22240 2.00322 2.05756 2.22350 2.00132 2.05835 3.13273 3.13291 2.04131 2.15948 2.08239 2.04035 2.15973 2.08309 2.03986 2.10944 2.13389 2.04020 2.10924 2.13374 2.08916 2.08132 2.11270 2.08946 2.08118 2.11255 2.10481 2.10741 2.07097 2.10450 2.10781 2.07088 2.07678 2.08958 2.11682 2.07644 2.08993 2.11681 2.14982 2.06514 2.06823 2.14959 2.06497 2.06862 2.16361 2.16587 1.95359 1.94870 1.93507 1.94805 1.88311 1.86376 1.88173 1.93513 1.94802 1.94872 1.88170 1.88311 1.86374 3.13353 3.15042 3.14680 3.14759 -3.13600 0.00723 0.00252 -3.13745 0.00594 -3.11994 -3.13249 0.02482 -3.13472 0.00889 0.00085 -3.13872 0.01951 -3.13783 -3.11589 0.00996 1.33603 -1.80314 1.33449 -1.80457 -3.13930 0.00140 0.00073 3.14143 3.14034 -0.00408 0.00042 3.13918 -3.13875 0.00158 0.00092 3.14125 3.13991 -0.00433 0.00038 3.13933 -3.13890 0.00023 0.00058 3.13971 0.00097 -3.14048 -3.13847 0.00326 0.98976 3.09013 -1.09488 -2.15407 -0.05370 2.04449 -3.13872 0.00029 0.00072 3.13973 0.00106 -3.14059 -3.13835 0.00318 3.08989 -1.09513 0.98946 -0.05398 2.04419 -2.15440 3.13807 -0.00265 -0.00107 3.14140 3.13775 -0.00260 -0.00128 3.14156 -0.00131 3.14015 -3.14002 0.00144 -0.00141 3.14024 -3.14031 0.00134 0.00105 0.00050 0.00051 0.00049 -0.00099 -0.00024 -0.00031 -0.00091 -0.00017 -0.00172 0.00023 -0.00170 0.00029 -0.00006 -0.00005 0.00007 -0.00008 -0.00023 -0.00034 -0.00133 -0.00022 -0.00026 -0.00134 -0.00084 -0.00090 -0.00053 -0.00046 -0.00105 -0.00037 -0.00129 -0.00024 -0.00004 -0.00005 -0.00029 -0.00046 -0.00028 -0.00045 -0.00029 -0.00029 0.00098 -0.00062 -0.00036 0.00034 -0.00015 -0.00019 -0.00008 0.00001 -0.00050 0.00056 -0.00007 -0.00006 0.00013 -0.00007 -0.00009 0.00028 -0.00019 -0.00012 0.00029 -0.00017 0.00025 -0.00064 0.00039 0.00002 -0.00041 0.00039 -0.00037 0.00029 0.00007 -0.00040 0.00029 0.00010 0.00026 -0.00017 -0.00009 0.00029 -0.00022 -0.00006 -0.00012 0.00021 -0.00009 -0.00009 0.00022 -0.00014 0.00059 -0.00024 -0.00034 -0.00022 0.00007 -0.00027 0.00013 0.00017 0.00014 0.00007 -0.00026 -0.00023 0.00014 0.00014 0.00017 0.00096 -0.00146 -0.00009 -0.00014 0.00003 0.00002 -0.00006 -0.00007 0.00034 -0.00051 0.00044 -0.00041 -0.00005 -0.00008 0.00002 0.00000 -0.00039 0.00047 -0.00047 0.00039 0.00003 -0.00004 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00007 0.00001 -0.00007 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00011 -0.00001 0.00006 0.00011 -0.00007 0.00001 -0.00007 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00006 0.00011 -0.00001 0.00006 0.00011 -0.00001 0.00008 0.00005 0.00000 -0.00002 0.00008 0.00006 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00010 0.00000 0.00001 -0.00018 -0.00012 0.00007 0.00002 0.00010 0.00005 0.00029 0.00001 0.00031 0.00001 -0.00008 -0.00005 -0.00009 0.00007 0.00017 0.00007 0.00021 0.00011 0.00005 0.00022 0.00015 0.00016 0.00015 0.00014 0.00011 0.00016 0.00014 0.00008 0.00002 0.00003 0.00005 0.00013 0.00012 0.00013 0.00012 0.00005 -0.00092 0.00044 0.00048 0.00000 -0.00005 0.00006 -0.00581 -0.00576 0.00037 -0.00060 0.00023 -0.00008 0.00004 0.00004 0.00019 -0.00015 -0.00005 0.00013 -0.00013 0.00000 0.00024 0.00003 -0.00027 0.00010 0.00016 -0.00026 0.00005 0.00002 -0.00007 0.00019 -0.00006 -0.00013 -0.00017 -0.00004 0.00021 -0.00012 0.00003 0.00009 -0.00002 -0.00005 0.00008 0.00003 -0.00011 0.00008 -0.00053 0.00026 0.00027 0.00016 -0.00004 0.00012 -0.00004 -0.00003 -0.00018 -0.00003 0.00013 0.00016 -0.00018 -0.00004 -0.00004 0.00305 -0.00332 0.00275 0.00280 0.00030 0.00046 -0.00016 0.00000 0.00194 -0.00292 0.00242 -0.00245 -0.00021 -0.00001 0.00034 0.00054 -0.00212 0.00275 -0.00269 0.00219 0.00183 0.00186 0.00186 0.00198 0.00018 -0.00003 0.00002 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-0.00067 -0.00011 -0.00015 0.00001 -0.00003 -0.00062 0.00080 -0.00075 0.00067 -0.00048 -0.00048 -0.00037 -0.00037 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00005 -0.00001 -0.00002 0.00003 0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00006 -0.00004 0.00057 0.00058 0.00062 0.00061 0.00062 0.00066 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00006 -0.00004 0.00058 0.00062 0.00057 0.00062 0.00066 0.00061 0.00003 -0.00001 0.00003 -0.00001 0.00004 0.00000 0.00004 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00004 0.00002 0.00002 0.00000 2.38687 2.31092 2.31086 2.68852 2.66221 1.93194 2.69062 2.66090 1.93179 2.62409 2.27983 2.62394 2.27981 2.67810 2.68361 2.67766 2.68320 2.69907 2.67134 2.86574 2.69907 2.67119 2.86580 2.67587 2.67617 2.07424 2.07401 2.66752 2.06111 2.66809 2.06093 2.07132 2.07131 2.09138 2.08496 2.09223 2.08494 2.09223 2.09137 2.22254 2.00313 2.05750 2.22350 2.00133 2.05834 3.13388 3.13408 2.04125 2.15956 2.08237 2.04037 2.15973 2.08309 2.03983 2.10947 2.13388 2.04018 2.10928 2.13373 2.08917 2.08126 2.11276 2.08944 2.08114 2.11260 2.10477 2.10743 2.07098 2.10445 2.10784 2.07090 2.07682 2.08957 2.11680 2.07647 2.08991 2.11680 2.14981 2.06517 2.06821 2.14958 2.06501 2.06860 2.16370 2.16584 1.95356 1.94866 1.93509 1.94801 1.88313 1.86377 1.88177 1.93514 1.94798 1.94867 1.88175 1.88313 1.86375 3.13402 3.14966 3.14634 3.14710 -3.13596 0.00724 0.00240 -3.13758 0.00653 -3.12076 -3.13175 0.02415 -3.13483 0.00874 0.00086 -3.13876 0.01888 -3.13703 -3.11664 0.01063 1.33555 -1.80362 1.33412 -1.80494 -3.13933 0.00141 0.00073 3.14146 3.14034 -0.00406 0.00039 3.13918 -3.13880 0.00157 0.00091 3.14127 3.13993 -0.00430 0.00036 3.13932 -3.13892 0.00021 0.00060 3.13973 0.00095 -3.14049 -3.13853 0.00322 0.99033 3.09071 -1.09425 -2.15346 -0.05307 2.04515 -3.13874 0.00028 0.00074 3.13975 0.00104 -3.14059 -3.13841 0.00315 3.09047 -1.09451 0.99004 -0.05336 2.04485 -2.15379 3.13810 -0.00266 -0.00104 3.14139 3.13779 -0.00261 -0.00124 3.14155 -0.00127 3.14017 -3.14001 0.00143 -0.00137 3.14026 -3.14029 0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001718 0.000401 0.005763 0.001100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.161342e-06 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 14 15 16 16 17 17 18 19 21 21 21 22 22 22 20 23 24 8 20 31 9 20 32 12 23 13 24 14 16 15 17 12 18 21 13 19 22 14 15 25 26 18 27 19 28 29 30 33 34 35 36 37 38 1.2631 1.2229 1.2228 1.4227 1.4088 1.0223 1.4238 1.4081 1.0223 1.3887 1.2064 1.3886 1.2064 1.4172 1.4201 1.4169 1.4199 1.4283 1.4136 1.5165 1.4283 1.4135 1.5166 1.416 1.4162 1.0977 1.0975 1.4116 1.0907 1.4119 1.0906 1.0961 1.0961 1.1067 1.1033 1.1072 1.1033 1.1072 1.1067 -DE/DX = 0.0011|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0017|-DE/DX = 0.0002|-DE/DX = -0.0017|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0013|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0013|-DE/DX = -0.0008|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0011|-DE/DX = -0.0004|-DE/DX = -0.0013|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003 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 8 8 20 9 9 20 12 13 4 4 14 5 5 15 12 12 18 13 13 19 6 6 10 7 7 11 8 8 12 9 9 13 8 8 18 9 9 19 10 10 16 11 11 17 1 1 4 10 10 10 33 33 34 11 11 11 36 36 37 4 4 4 5 5 5 6 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 21 21 21 22 22 22 22 22 22 20 31 31 20 32 32 23 24 14 16 16 15 17 17 18 21 21 19 22 22 10 14 14 11 15 15 12 25 25 13 26 26 18 27 27 19 28 28 16 29 29 17 30 30 4 5 5 33 34 35 34 35 35 36 37 38 37 38 38 127.3344 114.7759 117.8894 127.3969 114.6675 117.9348 179.492 179.5028 116.9585 123.7291 119.3123 116.9037 123.7437 119.3525 116.8754 120.8618 122.2627 116.8948 120.8508 122.2543 119.7002 119.2506 121.049 119.717 119.2426 121.0402 120.5968 120.7456 118.6576 120.5788 120.7685 118.6527 118.9909 119.724 121.2849 118.9713 119.7442 121.2843 123.1755 118.3237 118.5008 123.1623 118.3143 118.5235 123.9655 124.0954 111.9326 111.6524 110.8714 111.615 107.8941 106.7858 107.815 110.8747 111.6135 111.6533 107.8134 107.894 106.7846 -DE/DX = 0.001|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002 A60 A61 A62 2 3 2 23 24 23 6 7 6 7 6 7 -1 -1 -2 179.538 -DE/DX = 0.001|-DE/DX = -0.0015|-DE/DX = -0.0001 180.5056 180.2983 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 20 20 31 31 8 8 31 31 20 20 32 32 9 9 32 32 23 23 24 24 4 4 16 16 4 4 14 14 5 5 17 17 5 5 15 15 18 18 21 21 12 12 21 21 12 12 12 18 18 18 19 19 22 22 13 13 22 22 13 13 13 19 19 19 6 6 10 10 7 7 11 11 8 8 27 27 9 9 28 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 8 8 8 8 20 20 20 20 9 9 9 9 20 20 20 20 12 12 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 12 12 12 12 18 18 18 18 21 21 21 21 21 21 13 13 13 13 19 19 19 19 22 22 22 22 22 22 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 14 16 14 16 1 5 1 5 15 17 15 17 1 4 1 4 10 14 11 15 12 25 12 25 18 27 18 27 13 26 13 26 19 28 19 28 6 14 6 14 16 29 16 29 33 34 35 33 34 35 7 15 7 15 17 30 17 30 36 37 38 36 37 38 8 25 8 25 9 26 9 26 10 29 10 29 11 30 11 -179.6795 0.414 0.1441 -179.7624 0.3401 -178.7592 -179.4787 1.422 -179.6062 0.5095 0.0488 -179.8356 1.1176 -179.7845 -178.5275 0.5704 76.5489 -103.3124 76.4608 -103.394 -179.8688 0.08 0.042 179.9908 179.9285 -0.234 0.024 179.8616 -179.8368 0.0905 0.0528 179.9802 179.9036 -0.2482 0.0219 179.8701 -179.8456 0.0131 0.0332 179.8919 0.0557 -179.9364 -179.8213 0.1867 56.7088 177.0513 -62.7317 -123.4191 -3.0765 117.1404 -179.8353 0.0169 0.0414 179.8935 0.0608 -179.9427 -179.814 0.1825 177.0374 -62.7465 56.6922 -3.0927 117.1235 -123.4379 179.7979 -0.1519 -0.0614 179.9887 179.7797 -0.1492 -0.0732 179.998 -0.0749 179.9171 -179.9098 0.0823 -0.0808 179.9227 -179.9266 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 0 308.2068999999998 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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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13243 0.85926 0.96896 0.84364 1.31063 1.04241 1.06617 0.42630 0.20338 0.39539 1.13255 0.85909 0.99145 0.81469 1.15326 1.15781 1.07469 0.35203 0.36284 0.20994 1.13255 0.85909 0.99155 0.81483 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0.17730 0.22623 0.26699 1.17427 0.81403 0.74922 0.55290 0.95490 0.92754 0.77790 0.06685 0.11592 0.23064 1.17426 0.81402 0.74944 0.55299 0.95693 0.93158 0.77731 0.06401 0.11470 0.22735 1.17436 0.81396 0.75249 0.55064 0.92828 0.94233 0.75883 0.09247 0.17079 0.24786 1.17436 0.81395 0.75251 0.55249 0.92858 0.94281 0.75782 0.09389 0.17211 0.24717 1.17441 0.81435 0.78992 0.10665 0.85205 0.86920 0.79900 0.13824 0.03325 0.14201 1.17414 0.81429 0.72334 0.72217 0.89037 0.93558 0.93207 0.16475 0.25016 0.22609 1.17414 0.81429 0.72332 0.72243 0.89005 0.93593 0.93240 0.16420 0.24994 0.22581 1.17443 0.81401 0.79229 0.23606 0.83679 0.82864 0.91372 0.11741 0.12883 0.12817 1.17443 0.81401 0.79223 0.23612 0.83687 0.82866 0.91377 0.11734 0.12877 0.12812 0.51703 0.24054 0.51688 0.23755 0.51110 0.17809 0.51056 0.17480 0.51992 0.23418 0.51990 0.23331 0.50462 0.21051 0.50417 0.20963 0.51099 0.24591 0.51475 0.25249 0.51358 0.24713 0.51473 0.25192 0.51351 0.24669 0.51088 0.24561 0.2738 -0.7091 -0.0144 0.7603 -148.9627 -130.4252 -149.7904 0.0482 -10.0449 -0.0246 -5.9033 12.6342 -6.7310 0.0482 -10.0449 -0.0246 6.6860 -9.6651 -0.0706 0.9492 145.4655 -0.1690 0.4868 6.6757 -0.0200 20.2960 -18354.7122 -1533.6520 -457.8637 0.6140 -570.2269 0.0794 -0.1646 -5.4409 -0.0987 -3241.6394 -3424.7728 -394.9066 -0.9317 -68.5209 0.0163 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 0 308.2068999999998 AuxInfo=1/0/N:21,22,18,19,16,17,14,15,23,24,10,11,8,9,12,13,20,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,23.1,24.1/rA:38O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s5;;;s6s10;s7s11;s8s12;s9s13;s8;s9;s10s16;s11s17;s1s4s5;s10;s11;s2s6;s3s7;s14;s15;s16;s17;s18;s19;s4;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.037817 0.000000 9.045371 15.120989 0.000000 2.359739 7.019840 9.203110 0.000000 2.360536 9.195412 7.026950 2.334399 0.000000 6.687862 2.429292 13.541883 4.839694 7.127602 0.000000 6.691571 13.530217 2.429244 7.126940 4.839692 11.726972 0.000000 2.978465 6.059863 10.625615 1.422689 3.710331 3.720409 8.534316 0.000000 2.982180 10.619233 6.063710 3.711938 1.423823 8.536304 3.720019 5.032152 0.000000 5.357182 4.693889 13.495500 4.294896 6.568370 2.435956 11.402687 2.874047 7.843041 0.000000 5.362751 13.488536 4.688588 6.569864 4.295457 11.404491 2.436091 7.843290 2.873512 10.583319 0.000000 5.375245 3.817941 12.757171 3.732236 6.065063 1.388672 10.804520 2.460982 7.438629 1.428298 10.279641 0.000000 5.379569 12.747855 3.817798 6.065424 3.732637 10.805457 1.388591 7.437639 2.460693 10.278663 1.428295 9.791076 0.000000 4.374645 4.674700 11.342966 2.420856 4.725560 2.419762 9.411779 1.417185 6.125279 2.476185 8.989249 1.416032 8.431102 0.000000 4.377536 11.333195 4.679981 4.725206 2.420909 9.412235 2.419731 6.123509 1.416947 8.987615 2.476213 8.430519 1.416191 7.054742 0.000000 2.892881 6.650879 11.470952 2.506876 4.444266 4.221781 9.246889 1.420104 5.573383 2.484930 8.202157 2.833242 8.033843 2.448607 6.834257 0.000000 2.898846 11.466923 6.651089 4.447113 2.507863 9.249551 4.221918 5.574812 1.419896 8.202866 2.484974 8.035724 2.833463 6.837003 2.448725 5.773912 0.000000 4.255854 6.052814 12.861571 3.771357 5.838407 3.698512 10.653730 2.439783 6.984966 1.413622 9.597256 2.421531 9.445363 2.798085 8.238637 1.411617 7.152346 0.000000 4.262479 12.857434 6.048922 5.841341 3.772503 10.656695 3.698657 6.986698 2.439626 9.598432 1.413537 9.447582 2.421709 8.241614 2.798357 7.152933 1.411928 8.515404 0.000000 1.263072 8.412369 8.418576 1.408801 1.408111 6.181699 6.181603 2.537682 2.538766 5.306948 5.308261 4.988911 4.989456 3.768826 3.768620 3.066233 3.068380 4.472765 4.475127 0.000000 6.771334 4.569080 15.010141 5.811073 8.081457 2.895845 12.917527 4.390570 9.342702 1.516536 12.055880 2.561672 11.784972 3.866331 10.501461 3.878720 9.648273 2.566504 11.031402 6.804300 0.000000 6.777354 15.003202 4.557722 8.083089 5.811654 12.919510 2.895936 9.343222 4.390064 12.056213 1.516565 11.786183 2.561556 10.503268 3.866346 9.648001 3.878812 11.030653 2.566353 6.805789 13.516403 0.000000 7.850084 1.222876 14.300047 5.900238 8.132112 1.206439 12.599502 4.872526 9.552800 3.527211 12.426309 2.595086 11.750393 3.512384 10.342505 5.428130 10.340835 4.857284 11.740430 7.275525 3.617780 13.942846 0.000000 7.853465 14.286731 1.222845 8.130833 5.900020 12.598906 1.206427 9.550219 4.872106 12.424024 3.527403 11.748879 2.594994 10.341397 3.512279 10.337734 5.428254 11.737048 4.857442 7.275065 13.940420 3.618005 13.412199 0.000000 4.902615 4.481787 10.911899 2.643331 4.716858 2.632737 9.141426 2.191758 6.140372 3.458329 9.007525 2.168143 8.288155 1.097664 6.878430 3.450751 7.046875 3.895509 8.416963 4.050578 4.729075 10.521771 3.465615 9.982444 0.000000 4.904049 10.899871 4.491411 4.715137 2.642950 9.140945 2.632554 6.137314 2.191682 9.004925 3.458223 8.286536 2.168128 6.877244 1.097538 7.043059 3.450770 8.413031 3.895652 4.049433 10.519111 4.728941 9.982718 3.465333 6.534723 0.000000 2.179148 7.741539 11.129897 2.760983 4.180576 5.312478 8.818607 2.177686 5.099286 3.470679 7.535177 3.923949 7.534569 3.436959 6.450696 1.090709 5.059299 2.186637 6.386197 2.778763 4.752672 8.928938 6.518815 9.957798 4.354717 6.822883 0.000000 2.186260 11.128323 7.741671 4.184674 2.762074 8.822122 5.312513 5.102133 2.177634 7.536897 3.470639 7.537456 3.924069 6.454528 3.436979 5.060619 1.090607 6.386715 2.186828 2.781821 8.930100 4.752704 9.961648 6.518836 6.827651 4.354664 4.228413 0.000000 4.680348 6.839369 13.561184 4.660873 6.548012 4.588626 11.285934 3.426897 7.573872 2.161030 10.032010 3.415500 10.021871 3.894155 8.894580 2.161185 7.551820 1.096098 8.856059 5.145784 2.761514 11.410692 5.686214 12.406721 4.991605 9.172422 2.501236 6.678669 0.000000 4.687988 13.559133 6.832927 6.551976 4.662323 11.289906 4.588613 7.576911 3.426920 10.034433 2.160845 10.025220 3.415547 8.898645 3.894423 7.553873 2.161706 8.857456 1.096091 5.148950 11.412642 2.761106 12.411020 5.686206 9.177281 4.991743 6.679767 2.501861 9.070761 0.000000 3.244845 6.768068 8.827781 1.022349 2.446477 4.808953 6.922396 2.070823 3.865323 4.778780 6.725090 3.929803 6.012673 2.515996 4.609779 3.378901 4.862332 4.510503 6.194448 2.092213 6.266409 8.237800 5.739977 7.829182 2.287317 4.364169 3.761554 4.807351 5.482885 7.019362 0.000000 3.245409 8.819855 6.775435 2.446772 1.022264 6.924549 4.806587 3.864480 2.070561 6.724995 4.777338 6.013655 3.928001 4.611209 2.513991 4.860510 3.378755 6.192794 4.510070 2.092003 8.237735 6.264864 7.832053 5.737338 4.366955 2.284869 4.804262 3.762111 7.016784 5.482867 2.116778 0.000000 7.400031 4.159312 15.438378 6.295655 8.587795 2.853304 13.397633 4.907449 9.878713 2.182492 12.621860 2.870443 12.299789 4.216750 10.994378 4.545668 10.243528 3.319794 11.632679 7.356406 1.106720 14.092015 3.345397 14.393020 4.953170 10.958167 5.451644 9.559074 3.563266 12.043997 6.660319 8.679844 0.000000 6.901790 5.636356 15.483430 6.306931 8.477403 3.981200 13.307692 4.896320 9.652192 2.170134 12.257500 3.474537 12.112157 4.645618 10.889291 4.080428 9.800440 2.669950 11.146058 7.131064 1.103334 13.678270 4.716628 14.375693 5.603182 11.010232 4.763321 8.990844 2.403801 11.425011 6.894227 8.753356 1.786771 0.000000 7.373271 4.252144 15.419252 6.293776 8.573039 2.931105 13.374685 4.905198 9.857702 2.182372 12.593488 2.909686 12.275473 4.242537 10.973796 4.517864 10.217693 3.284493 11.603484 7.341795 1.107174 14.061384 3.434889 14.372404 4.993194 10.941500 5.412111 9.532454 3.505743 12.011977 6.671089 8.669693 1.777190 1.786240 0.000000 6.908389 15.477850 5.624045 8.479734 6.307760 13.309988 3.981288 9.653424 4.895916 12.258267 2.170192 12.113793 3.474483 10.891615 4.645697 9.800866 4.080609 11.145865 2.669826 7.133142 13.678596 1.103321 14.378343 4.716828 11.013373 5.603101 8.990485 4.763482 11.423569 2.403389 8.754114 6.893063 14.287168 13.752520 14.247598 0.000000 7.380964 15.420490 4.239777 8.576692 6.294112 13.384365 2.931288 9.862475 4.904626 12.601172 2.182378 12.283640 2.909608 10.981121 4.242575 10.222205 4.517820 11.609101 3.284241 7.343043 14.069861 1.107174 14.383072 3.435308 10.949252 4.993090 9.534950 5.411933 12.016605 3.505151 8.671648 6.669445 14.578589 14.255825 14.659552 1.786212 0.000000 7.403954 15.421994 4.145980 8.586792 6.296239 13.391757 2.853212 9.874488 4.906974 12.614696 2.182525 12.293814 2.870188 10.990281 4.216666 10.238140 4.545861 11.625383 3.319768 7.357645 14.083511 1.106715 14.387099 3.345390 10.955286 4.952930 9.553926 5.451847 12.035390 3.563062 8.677317 6.658482 14.695392 14.278352 14.560906 1.786756 1.777172 0.000000 0.6000556 0.0654241 0.0590383 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 247 247 247 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 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= 10850 LenP2D= 34191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.13D-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= 240 240 242 242 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1098.92538951849 -1098.81294970236 0.112439816135 -1099.26168594994 -0.448736247584 -1099.22823294882 0.033453001120 -1099.38671717218 -0.158484223359 -1099.44217527353 -0.055458101356 -1099.44657534305 -0.004400069516 -1099.44707025482 -0.000494911769 -1099.44710872778 -0.000038472955 -1099.44711015162 -0.000001423845 -1099.44710717594 0.000002975678 -1099.44711081448 -0.000003638535 -1099.44711076660 0.000000047874 -1099.44711087642 -0.000000109816 -1099.44711088558 -0.000000009163 -1099.44711088614 -0.000000000561 -1099.44711088617 -0.000000000025 -1099.44711088618 -0.000000000009 -1099.44711089 18 1.096395054370e+03 -6.115278154950e+03 2.144071789004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 4160749568 MDV= 3510836638 LenX= 3510836638 LenY= 3510764373 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. 1.07708675e-01 -2.78981448e-01 -5.68239133e-03 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 7 7 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 -0.000094602 0.046910051 -0.000012326 -0.026678565 -0.021683417 -0.054785364 0.026602960 -0.021565262 0.054560426 0.017130061 -0.011729935 -0.001394052 -0.001369259 -0.009757752 0.000070586 0.023351560 0.015808977 0.094077606 -0.023494006 0.016038652 -0.094283136 0.011632706 0.011660715 -0.001389321 -0.035357538 0.003782415 0.003387453 -0.018964452 0.016811952 0.004061034 0.018680867 0.016916121 -0.004035510 0.038103731 0.023006804 0.021407236 -0.036783302 0.021737723 -0.021520533 0.002973461 -0.012349389 0.000027907 0.004056443 -0.014864808 -0.000665355 -0.007412898 0.027545319 0.000325241 0.012675307 0.033566545 -0.000752089 0.008248299 -0.006855526 -0.000839381 -0.007286297 -0.005506988 0.000757530 -0.005617529 -0.044596675 0.000501530 -0.006470605 0.001743544 0.003550398 0.006499706 0.001670587 -0.003625979 -0.040092698 -0.032853852 -0.062240432 0.040411469 -0.032989532 0.062694792 0.000074658 -0.006236299 0.000922238 -0.000259005 -0.006231675 -0.000897790 0.011747469 -0.002946760 -0.000839801 -0.012444543 -0.003193367 0.000886376 -0.003055837 0.004187048 0.000362563 0.003208413 0.004125093 -0.000378664 -0.001107923 -0.004674862 0.000145541 0.001161864 -0.004342888 -0.000138596 -0.006232774 -0.004763687 0.002175782 0.000820230 0.004749295 -0.000815006 -0.008415829 -0.001580676 -0.004397064 -0.000825198 0.004782111 0.000805169 0.008397033 -0.001583042 0.004423212 0.006186623 -0.004736560 -0.002132220 0.094283136 0.022341163 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1099.53022329845 -1099.53465689978 -0.004433601329 -1099.53463427259 0.000022627190 -1099.53466862262 -0.000034350030 -1099.53467311777 -0.000004495150 -1099.53466465887 0.000008458906 -1099.53466443940 0.000000219467 -1099.53466492286 -0.000000483461 -1099.53466504560 -0.000000122739 -1099.53466511198 -0.000000066379 -1099.53466512005 -0.000000008074 -1099.53466512035 -0.000000000296 -1099.53466512038 -0.000000000036 -1099.53466512045 -0.000000000060 -1099.53466512 14 1.094235076568e+03 -5.990007362319e+03 2.082734026078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659645351. IVT= 237850 IEndB= 237850 NGot= 4160749568 MDV= 3510836638 LenX= 3510836638 LenY= 3510764373 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. (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 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 -18.811381 -18.811239 -18.755181 -14.063133 -14.063004 -14.050658 -14.050514 -10.056546 -10.043677 -10.043532 -9.982691 -9.982499 -9.974353 -9.974157 -9.931093 -9.930876 -9.928835 -9.928670 -9.918846 -9.918602 -9.912388 -9.912079 -9.904112 -9.904025 -1.008547 -1.008394 -0.987131 -0.901000 -0.900740 -0.894259 -0.875042 -0.799771 -0.792362 -0.731776 -0.715972 -0.713778 -0.708958 -0.660150 -0.643817 -0.616306 -0.611250 -0.594310 -0.564984 -0.562692 -0.545200 -0.525517 -0.511513 -0.466984 -0.451417 -0.447702 -0.441782 -0.435560 -0.430137 -0.427874 -0.425417 -0.424869 -0.423580 -0.418822 -0.402880 -0.399991 -0.395704 -0.393167 -0.384343 -0.382646 -0.377049 -0.359713 -0.358044 -0.356539 -0.341228 -0.338123 -0.336649 -0.329589 -0.326166 -0.315977 -0.301337 -0.272708 -0.269837 -0.260997 -0.260736 -0.234270 -0.226319 -0.225006 -0.211641 -0.197033 -0.068287 -0.066726 -0.061644 -0.039613 -0.005699 0.000041 0.000693 0.001863 0.028742 0.035232 0.039262 0.039972 0.060668 0.077037 0.085487 0.093561 0.095686 0.097685 0.098795 0.113726 0.122530 0.126082 0.136669 0.144605 0.146355 0.148403 0.149009 0.163763 0.170977 0.171169 0.173034 0.180992 0.184433 0.189996 0.200567 0.215376 0.215992 0.218729 0.221038 0.226412 0.239168 0.239194 0.245100 0.260640 0.264507 0.267382 0.267515 0.272393 0.276614 0.285467 0.287349 0.301695 0.303062 0.310677 0.316558 0.320766 0.320923 0.325530 0.325840 0.329397 0.331517 0.333195 0.333574 0.360866 0.361941 0.367130 0.367615 0.371179 0.381909 0.383109 0.391193 0.397314 0.398090 0.401269 0.408710 0.412751 0.418721 0.422492 0.425357 0.430071 0.440162 0.472525 0.478625 0.499945 0.506793 0.509618 0.510682 0.527171 0.545522 0.550769 0.557904 0.565598 0.574987 0.578069 0.605549 0.607033 0.613057 0.616481 0.627426 0.629515 0.634554 0.645330 0.654365 0.675791 0.688434 0.704160 0.718634 0.734482 0.756386 0.758017 0.764402 0.770734 0.784942 0.792116 0.792375 0.793238 0.819471 0.834832 0.850434 0.851122 0.902239 0.904827 0.922800 0.926970 0.930679 0.936794 0.950525 0.953275 0.986264 0.989090 0.989606 1.014055 1.039502 1.051314 1.057603 1.058530 1.067669 1.087059 1.095646 1.097415 1.122316 1.149204 1.159163 1.201922 1.204561 1.225146 1.273208 1.276942 1.281686 1.302847 1.337440 1.348496 1.362103 1.367639 1.416794 1.479447 1.513412 1.617000 1.617579 1.726652 22.261794 22.301303 22.358953 22.360636 22.395412 22.529170 22.532446 22.571446 22.574722 22.608705 22.609966 22.661635 22.662122 22.682469 22.684415 22.769904 22.775537 31.451519 31.477056 31.477492 31.507879 41.461645 41.461739 41.539332 29.117864 29.117866 29.117196 22.045001 22.045046 22.043071 22.043073 15.959696 15.954089 15.954092 15.956726 15.956725 15.957107 15.957096 15.955254 15.955254 15.953383 15.953406 15.954702 15.954693 15.954258 15.954247 15.956158 15.956160 2.758525 2.758484 2.337436 2.182152 2.180782 2.230103 1.932303 1.618959 1.662134 1.681571 1.741812 1.671365 1.595711 1.543676 1.639580 1.683376 1.581931 1.727086 1.470858 1.446066 1.654408 1.500895 1.546266 1.687651 1.355148 1.309990 1.568272 1.429591 2.080846 2.554980 1.391087 1.933782 1.399672 1.385173 1.559082 1.554292 1.405861 1.312722 1.075453 1.055741 2.223490 1.125265 1.204617 1.174337 1.246779 1.457298 1.511754 1.390312 1.404324 1.622784 1.743751 1.429916 1.596900 2.161543 2.160616 2.424523 1.569852 1.552710 1.581447 1.558337 1.707478 1.621089 1.613106 1.600409 2.144008 2.271721 2.336606 1.378282 2.152204 2.227189 2.126341 2.283177 1.524537 1.595984 1.248791 1.213862 1.153153 1.846784 1.844791 1.671484 1.165534 1.739899 1.538130 1.504018 1.107159 1.163347 1.159137 1.401223 1.044314 1.061170 1.705785 1.464980 1.463910 1.718736 1.588048 1.153155 1.122657 1.971060 1.699234 1.374217 1.224730 1.504944 1.302817 1.602414 1.078202 1.421609 1.422013 1.731131 1.299436 1.959942 1.334689 1.310971 1.544997 1.751260 1.915270 1.761848 1.728218 1.427713 1.207941 2.314641 2.025982 1.459583 1.430880 1.837220 2.447880 1.550507 2.036962 2.153819 1.503352 1.797753 1.841627 2.430670 1.649568 1.889032 1.834063 2.453978 2.411465 2.213541 1.537946 1.498292 1.510072 1.644550 2.643169 1.579987 2.681327 1.516069 2.605589 2.548786 2.022988 2.322362 2.566831 2.227599 2.532379 2.142427 3.030175 3.013477 2.337958 2.531980 2.577668 2.346443 2.257036 2.308148 2.255596 2.690025 2.307491 2.293071 2.322693 2.626136 2.545413 2.454650 2.756897 2.638141 3.081703 2.507767 2.513463 2.650543 2.640485 2.678522 2.928316 2.513017 4.873496 4.950390 2.944856 2.702742 3.177008 2.714389 2.954134 2.935072 2.972135 2.944599 2.870899 2.851937 2.868669 2.876993 2.523194 2.531633 2.706298 2.795741 2.819772 2.862253 2.743999 2.953504 2.929883 2.825764 2.856947 2.879505 2.636571 2.652201 2.820864 2.853686 3.132357 3.610631 3.470435 3.713878 3.185616 4.095516 3.047702 4.884102 4.872591 4.958786 57.413132 57.412088 57.404062 57.404087 57.394088 57.409582 57.410518 57.407692 57.407880 57.401746 57.401091 57.388400 57.388301 57.396297 57.396377 57.383101 57.383637 80.071079 80.067369 80.067693 80.072038 105.845562 105.845573 105.845783 1.094235076568D+03 PT4020.300S 2017-06-12T12:40:20.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N N N 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 -0.248572 -0.108338 -0.107550 -0.519443 -0.524555 -0.032339 -0.031366 0.516215 0.535423 0.354802 0.354803 0.190307 0.185314 -0.626482 -0.627538 -0.364174 -0.362594 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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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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0.51073 0.25816 0.50635 0.25508 0.50664 0.25640 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 N N 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 -0.280012 -0.177951 -0.177856 -0.511707 -0.511644 0.074406 0.074408 0.538824 0.539898 0.336122 0.336068 0.263061 0.262797 -0.631017 -0.630957 -0.362871 -0.363330 -0.377407 -0.377125 0.275911 -0.801282 -0.801037 -0.132755 -0.132472 0.237032 0.237076 0.309741 0.309490 0.237743 0.237844 0.292866 0.292969 0.236878 0.231141 0.238506 0.231109 0.238563 0.236968 0.00000 5.24106629e-03 5.18609755e-01 8.93026077e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0133 1.3182 0.0227 1.3184 -174.2181 -144.3068 -142.2548 -0.0812 1.5953 -0.1642 -20.6248 9.2865 11.3384 -0.0812 1.5953 -0.1642 -1.6040 62.6893 -0.4456 0.9852 365.6534 0.6158 0.0785 -10.0484 0.1561 -11.4354 -22910.2637 -2301.0705 -176.5204 -1.1512 434.3281 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AuxInfo=1/0/N:21,22,18,19,16,17,14,15,23,24,10,11,8,9,12,13,20,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,23.1,24.1/rA:38O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s5;;;s6s10;s7s11;s8s12;s9s13;s8;s9;s10s16;s11s17;s1s4s5;s10;s11;s2s6;s3s7;s14;s15;s16;s17;s18;s19;s4;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000078885 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2068999999998 0 1 AuxInfo=1/0/N:21,22,18,19,16,17,14,15,23,24,10,11,8,9,12,13,20,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,23.1,24.1/rA:38O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s5;;;s6s10;s7s11;s8s12;s9s13;s8;s9;s10s16;s11s17;s1s4s5;s10;s11;s2s6;s3s7;s14;s15;s16;s17;s18;s19;s4;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1828.inp" -scrdir="/scratch/" chk=000078885-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 000078885 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 14 14 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 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 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 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| 0.002383 0.000611 0.094618 0.027978 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.898178e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1713.5035789611 268 632 268 84 84 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 0 308.2068999999998 AuxInfo=1/0/N:21,22,18,19,16,17,14,15,23,24,10,11,8,9,12,13,20,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,23.1,24.1/rA:38O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s5;;;s6s10;s7s11;s8s12;s9s13;s8;s9;s10s16;s11s17;s1s4s5;s10;s11;s2s6;s3s7;s14;s15;s16;s17;s18;s19;s4;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.037817 0.000000 9.045371 15.120990 0.000000 2.359739 7.019840 9.203111 0.000000 2.360536 9.195412 7.026951 2.334399 0.000000 6.687862 2.429292 13.541884 4.839694 7.127602 0.000000 6.691571 13.530217 2.429244 7.126939 4.839692 11.726972 0.000000 2.978466 6.059863 10.625615 1.422690 3.710331 3.720409 8.534316 0.000000 2.982180 10.619233 6.063711 3.711937 1.423823 8.536304 3.720019 5.032152 0.000000 5.357182 4.693890 13.495500 4.294896 6.568369 2.435956 11.402686 2.874047 7.843041 0.000000 5.362752 13.488536 4.688588 6.569864 4.295457 11.404491 2.436091 7.843291 2.873513 10.583319 0.000000 5.375245 3.817941 12.757171 3.732236 6.065062 1.388672 10.804520 2.460982 7.438628 1.428297 10.279642 0.000000 5.379569 12.747855 3.817798 6.065424 3.732638 10.805458 1.388591 7.437639 2.460694 10.278663 1.428295 9.791077 0.000000 4.374645 4.674701 11.342967 2.420856 4.725559 2.419762 9.411779 1.417185 6.125279 2.476184 8.989250 1.416032 8.431103 0.000000 4.377536 11.333195 4.679982 4.725206 2.420909 9.412234 2.419732 6.123509 1.416947 8.987614 2.476214 8.430519 1.416192 7.054742 0.000000 2.892881 6.650879 11.470953 2.506876 4.444266 4.221781 9.246889 1.420104 5.573382 2.484930 8.202158 2.833242 8.033843 2.448607 6.834257 0.000000 2.898846 11.466923 6.651090 4.447113 2.507863 9.249551 4.221917 5.574812 1.419896 8.202866 2.484974 8.035723 2.833463 6.837003 2.448725 5.773912 0.000000 4.255854 6.052814 12.861572 3.771357 5.838407 3.698511 10.653730 2.439783 6.984965 1.413621 9.597256 2.421530 9.445363 2.798084 8.238636 1.411617 7.152347 0.000000 4.262479 12.857435 6.048923 5.841341 3.772503 10.656696 3.698657 6.986698 2.439627 9.598432 1.413537 9.447582 2.421709 8.241614 2.798357 7.152934 1.411928 8.515404 0.000000 1.263072 8.412369 8.418577 1.408801 1.408111 6.181699 6.181603 2.537682 2.538766 5.306947 5.308262 4.988911 4.989457 3.768826 3.768620 3.066232 3.068381 4.472765 4.475128 0.000000 6.771334 4.569080 15.010141 5.811073 8.081456 2.895845 12.917526 4.390570 9.342701 1.516536 12.055880 2.561671 11.784972 3.866331 10.501460 3.878720 9.648273 2.566503 11.031402 6.804300 0.000000 6.777354 15.003202 4.557722 8.083089 5.811654 12.919511 2.895935 9.343223 4.390064 12.056213 1.516565 11.786183 2.561556 10.503268 3.866347 9.648002 3.878812 11.030654 2.566353 6.805790 13.516403 0.000000 7.850085 1.222876 14.300048 5.900239 8.132113 1.206440 12.599503 4.872526 9.552801 3.527212 12.426310 2.595087 11.750394 3.512384 10.342505 5.428131 10.340836 4.857285 11.740431 7.275525 3.617781 13.942847 0.000000 7.853464 14.286731 1.222846 8.130832 5.900020 12.598906 1.206427 9.550218 4.872106 12.424023 3.527403 11.748879 2.594993 10.341397 3.512279 10.337734 5.428253 11.737048 4.857442 7.275064 13.940419 3.618005 13.412199 0.000000 4.902615 4.481788 10.911899 2.643331 4.716858 2.632737 9.141426 2.191758 6.140372 3.458329 9.007525 2.168143 8.288155 1.097664 6.878429 3.450751 7.046875 3.895509 8.416963 4.050577 4.729075 10.521771 3.465616 9.982443 0.000000 4.904049 10.899871 4.491411 4.715137 2.642951 9.140946 2.632554 6.137314 2.191682 9.004924 3.458224 8.286536 2.168128 6.877244 1.097538 7.043059 3.450770 8.413031 3.895653 4.049434 10.519110 4.728941 9.982719 3.465333 6.534722 0.000000 2.179149 7.741538 11.129898 2.760983 4.180576 5.312478 8.818608 2.177686 5.099286 3.470678 7.535177 3.923948 7.534570 3.436958 6.450696 1.090708 5.059299 2.186637 6.386197 2.778763 4.752671 8.928939 6.518815 9.957798 4.354717 6.822883 0.000000 2.186260 11.128324 7.741672 4.184675 2.762074 8.822123 5.312513 5.102134 2.177634 7.536897 3.470640 7.537456 3.924070 6.454529 3.436979 5.060620 1.090608 6.386715 2.186828 2.781821 8.930100 4.752704 9.961649 6.518835 6.827651 4.354664 4.228413 0.000000 4.680349 6.839369 13.561186 4.660874 6.548012 4.588626 11.285935 3.426898 7.573872 2.161031 10.032011 3.415501 10.021872 3.894156 8.894580 2.161185 7.551821 1.096098 8.856060 5.145784 2.761514 11.410693 5.686215 12.406721 4.991606 9.172423 2.501236 6.678670 0.000000 4.687988 13.559133 6.832927 6.551976 4.662322 11.289906 4.588612 7.576911 3.426921 10.034432 2.160845 10.025219 3.415547 8.898644 3.894423 7.553873 2.161706 8.857456 1.096091 5.148950 11.412641 2.761105 12.411021 5.686206 9.177280 4.991742 6.679768 2.501860 9.070761 0.000000 3.244845 6.768068 8.827782 1.022349 2.446477 4.808953 6.922397 2.070823 3.865323 4.778779 6.725090 3.929803 6.012673 2.515996 4.609779 3.378901 4.862333 4.510503 6.194449 2.092213 6.266409 8.237801 5.739977 7.829182 2.287316 4.364169 3.761554 4.807352 5.482885 7.019363 0.000000 3.245409 8.819855 6.775435 2.446772 1.022264 6.924550 4.806586 3.864480 2.070560 6.724995 4.777338 6.013655 3.928001 4.611210 2.513990 4.860511 3.378755 6.192794 4.510070 2.092004 8.237735 6.264864 7.832054 5.737338 4.366955 2.284868 4.804262 3.762111 7.016785 5.482866 2.116779 0.000000 7.400031 4.159312 15.438378 6.295655 8.587794 2.853303 13.397632 4.907449 9.878713 2.182492 12.621860 2.870442 12.299789 4.216749 10.994377 4.545668 10.243528 3.319793 11.632679 7.356405 1.106720 14.092015 3.345397 14.393019 4.953169 10.958167 5.451643 9.559074 3.563266 12.043996 6.660318 8.679843 0.000000 6.901790 5.636357 15.483430 6.306931 8.477402 3.981200 13.307692 4.896320 9.652191 2.170135 12.257500 3.474536 12.112157 4.645618 10.889290 4.080427 9.800440 2.669949 11.146058 7.131063 1.103334 13.678270 4.716628 14.375692 5.603182 11.010231 4.763320 8.990844 2.403800 11.425011 6.894227 8.753356 1.786772 0.000000 7.373271 4.252144 15.419252 6.293776 8.573039 2.931104 13.374685 4.905198 9.857701 2.182372 12.593488 2.909686 12.275473 4.242536 10.973795 4.517863 10.217693 3.284492 11.603484 7.341794 1.107174 14.061384 3.434889 14.372403 4.993194 10.941499 5.412110 9.532454 3.505742 12.011976 6.671089 8.669693 1.777190 1.786241 0.000000 6.908389 15.477850 5.624045 8.479735 6.307760 13.309988 3.981287 9.653424 4.895916 12.258267 2.170192 12.113793 3.474483 10.891615 4.645698 9.800867 4.080609 11.145866 2.669826 7.133142 13.678596 1.103321 14.378344 4.716828 11.013373 5.603101 8.990486 4.763482 11.423570 2.403390 8.754115 6.893063 14.287168 13.752520 14.247598 0.000000 7.380964 15.420491 4.239778 8.576693 6.294112 13.384366 2.931288 9.862476 4.904627 12.601172 2.182378 12.283640 2.909608 10.981122 4.242576 10.222206 4.517821 11.609102 3.284241 7.343044 14.069862 1.107174 14.383073 3.435308 10.949253 4.993091 9.534951 5.411933 12.016606 3.505151 8.671649 6.669445 14.578589 14.255825 14.659552 1.786211 0.000000 7.403954 15.421994 4.145980 8.586792 6.296239 13.391758 2.853212 9.874488 4.906974 12.614695 2.182525 12.293814 2.870187 10.990281 4.216667 10.238140 4.545860 11.625383 3.319768 7.357646 14.083511 1.106715 14.387099 3.345390 10.955285 4.952931 9.553926 5.451847 12.035390 3.563061 8.677317 6.658482 14.695392 14.278352 14.560906 1.786755 1.777172 0.000000 C17H14N4O3 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 0 308.2068999999998 AuxInfo=1/0/N:21,22,18,19,16,17,14,15,23,24,10,11,8,9,12,13,20,6,7,4,5,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(18,19)(20,21)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,22.1,23.1,24.1/rA:38O1O1O1NNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHHHHHHH/rB:;;;;;;s4;s5;;;s6s10;s7s11;s8s12;s9s13;s8;s9;s10s16;s11s17;s1s4s5;s10;s11;s2s6;s3s7;s14;s15;s16;s17;s18;s19;s4;s5;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6000556 0.0654241 0.0590383 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= 10850 LenP2D= 34191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.13D-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= 239 240 240 242 243 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1099.03286626566 -1098.73624734954 0.296618916123 -1099.26547717165 -0.529229822109 -1099.23963443658 0.025842735071 -1099.46070853792 -0.221074101345 -1099.52453216036 -0.063823622431 -1099.53420640860 -0.009674248240 -1099.53460572234 -0.000399313746 -1099.53467764099 -0.000071918652 -1099.53468449256 -0.000006851564 -1099.53466557269 0.000018919864 -1099.53466417639 0.000001396304 -1099.53466601868 -0.000001842294 -1099.53466601549 0.000000003195 -1099.53466607066 -0.000000055167 -1099.53466607525 -0.000000004595 -1099.53466607568 -0.000000000434 -1099.53466607569 -0.000000000006 -1099.53466607570 -0.000000000005 -1099.53466608 19 1.094235061010e+03 -5.990007280518e+03 2.082733974472e+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=659419048. 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= 1.55D-14 1.00D-09 XBig12= 9.03D+02 1.81D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 3.95D+02 5.18D+00. 114 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 2.06D+00 1.85D-01. 114 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.01D-03 5.86D-03. 92 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 2.57D-07 4.69D-05. 25 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 3.07D-11 8.65D-07. 2 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 8.50D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 575 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 443.502 0.032 253.810 -0.233 -0.196 92.606 693.520 0.130 573.015 -0.096 -0.577 139.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3137.100S 2017-06-12T12:53:45.000+02:00 -18.81138 -18.81124 -18.75518 -14.06313 -14.06300 -14.05066 -14.05051 -10.05655 -10.04368 -10.04353 -9.98269 -9.98250 -9.97435 -9.97416 -9.93109 -9.93088 -9.92884 -9.92867 -9.91885 -9.91860 -9.91239 -9.91208 -9.90411 -9.90402 -1.00855 -1.00839 -0.98713 -0.90100 -0.90074 -0.89426 -0.87504 -0.79977 -0.79236 -0.73178 -0.71597 -0.71378 -0.70896 -0.66015 -0.64382 -0.61631 -0.61125 -0.59431 -0.56498 -0.56269 -0.54520 -0.52552 -0.51151 -0.46698 -0.45142 -0.44770 -0.44178 -0.43556 -0.43014 -0.42787 -0.42542 -0.42487 -0.42358 -0.41882 -0.40288 -0.39999 -0.39570 -0.39317 -0.38434 -0.38265 -0.37705 -0.35971 -0.35804 -0.35654 -0.34123 -0.33812 -0.33665 -0.32959 -0.32617 -0.31598 -0.30134 -0.27271 -0.26984 -0.26100 -0.26074 -0.23427 -0.22632 -0.22501 -0.21164 -0.19703 -0.06829 -0.06673 -0.06164 -0.03961 -0.00570 0.00004 0.00069 0.00186 0.02874 0.03523 0.03926 0.03997 0.06067 0.07704 0.08549 0.09356 0.09568 0.09768 0.09879 0.11373 0.12253 0.12608 0.13667 0.14460 0.14635 0.14840 0.14901 0.16376 0.17097 0.17116 0.17303 0.18099 0.18443 0.19000 0.20057 0.21537 0.21599 0.21873 0.22104 0.22641 0.23917 0.23919 0.24510 0.26064 0.26450 0.26738 0.26751 0.27240 0.27661 0.28547 0.28734 0.30170 0.30306 0.31068 0.31656 0.32077 0.32093 0.32553 0.32584 0.32940 0.33151 0.33320 0.33357 0.36087 0.36194 0.36713 0.36761 0.37117 0.38191 0.38310 0.39119 0.39731 0.39809 0.40127 0.40871 0.41275 0.41872 0.42249 0.42536 0.43007 0.44016 0.47253 0.47862 0.49994 0.50679 0.50962 0.51068 0.52717 0.54553 0.55077 0.55790 0.56560 0.57499 0.57807 0.60555 0.60703 0.61306 0.61648 0.62743 0.62951 0.63455 0.64533 0.65436 0.67579 0.68843 0.70416 0.71863 0.73448 0.75639 0.75801 0.76440 0.77074 0.78494 0.79212 0.79238 0.79324 0.81947 0.83483 0.85044 0.85112 0.90224 0.90483 0.92280 0.92697 0.93068 0.93679 0.95053 0.95327 0.98626 0.98909 0.98960 1.01405 1.03950 1.05131 1.05760 1.05853 1.06766 1.08705 1.09564 1.09742 1.12231 1.14920 1.15916 1.20192 1.20456 1.22514 1.27320 1.27694 1.28169 1.30284 1.33744 1.34850 1.36210 1.36763 1.41679 1.47944 1.51341 1.61700 1.61758 1.72665 22.26179 22.30130 22.35895 22.36064 22.39541 22.52917 22.53245 22.57145 22.57472 22.60870 22.60997 22.66163 22.66212 22.68247 22.68441 22.76990 22.77554 31.45152 31.47705 31.47749 31.50788 41.46165 41.46174 41.53933 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 N N 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 -0.280018 -0.177951 -0.177856 -0.511704 -0.511634 0.074406 0.074411 0.538829 0.539889 0.336114 0.336060 0.263072 0.262802 -0.631011 -0.630943 -0.362873 -0.363330 -0.377410 -0.377123 0.275911 -0.801285 -0.801044 -0.132754 -0.132476 0.237030 0.237073 0.309736 0.309486 0.237740 0.237841 0.292867 0.292969 0.236879 0.231143 0.238507 0.231112 0.238566 0.236971 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 N N C C C C C C C C C C C C C C C C C -0.280018 -0.177951 -0.177856 -0.218838 -0.218665 0.074406 0.074411 0.538829 0.539889 0.336114 0.336060 0.263072 0.262802 -0.393981 -0.393870 -0.053137 -0.053844 -0.139670 -0.139281 0.275911 -0.094756 -0.094395 -0.132754 -0.132476 0.00000 5.01736377e-03 -5.18620572e-01 -7.95831245e-03 4.43502242e+02 3.15508655e-02 2.53809694e+02 -2.32523836e-01 -1.96138069e-01 9.26057222e+01 -42.9293 -39.3189 -0.0012 -0.0010 -0.0006 5.7572 9.0765 12.3488 19.4276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.8845 -39.3187 19.2646 29.9178 54.3381 56.7068 58.9585 79.5645 82.2516 130.2214 132.2544 147.0356 153.5329 161.4220 175.4603 246.8294 249.9101 269.2256 279.6016 293.1048 308.9927 323.3844 335.7451 403.9136 413.6277 440.8643 451.2675 462.9153 468.4944 472.0328 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