Gaussian 09 GINC-KIMIK2035 CBGUSER 000065875 EM64L-G09RevD.01 31-May-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 290.21149999999983 0 1 AuxInfo=1/0/N:16,22,23,17,18,19,20,8,10,11,12,15,6,21,7,13,14,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:42OON2N2NC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s6;s7;s4s8;s1s10;s2s11s13;s9;s12;s15;s15;s17;s18;s5s19s20;s1;s2;s8;s8;s10;s11;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15279.inp" -scrdir="/scratch/" chk=000065875.chk nprocshared=4 mem=7GB #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 000065875 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 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 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 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 13 22 14 23 4 9 12 21 41 42 7 8 10 9 11 12 24 25 15 13 26 14 27 16 14 17 18 28 29 30 19 31 20 32 21 33 21 34 35 36 37 38 39 40 1.3629 1.426 1.3627 1.426 1.3935 1.3021 1.2973 1.4104 1.0113 1.0114 1.4033 1.5018 1.3986 1.4881 1.3986 1.5093 1.0953 1.0952 1.4936 1.3957 1.0874 1.3944 1.087 1.5074 1.395 1.3888 1.389 1.0934 1.0934 1.0933 1.3949 1.0859 1.3949 1.0864 1.395 1.0871 1.3947 1.0871 1.0934 1.0946 1.0946 1.0946 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 4 3 21 21 41 7 7 8 6 6 9 6 6 6 12 12 24 3 3 7 6 6 13 7 7 14 4 4 8 1 1 10 2 2 11 9 9 17 12 12 12 28 28 29 15 15 19 15 15 20 17 17 21 18 18 21 5 5 19 1 1 1 35 35 36 2 2 2 38 38 39 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 9 12 41 42 42 8 10 10 9 11 11 12 24 25 24 25 25 7 15 15 13 26 26 14 27 27 8 16 16 10 14 14 11 13 13 17 18 18 28 29 30 29 30 30 19 31 31 20 32 32 21 33 33 21 34 34 19 20 20 35 36 37 36 37 37 38 39 40 39 40 40 117.0127 117.0122 121.6464 118.9805 120.0415 120.0308 119.9265 119.2522 119.2433 121.4183 118.6409 120.5837 120.6984 106.6553 111.1961 111.4219 110.5494 109.7398 107.3067 125.9699 116.272 117.6895 120.1901 120.1371 119.6708 119.5887 120.9996 119.4093 124.0548 118.1895 117.5373 119.3309 120.4475 120.22 119.3716 120.4576 120.1706 119.5706 119.5734 120.8559 110.7103 109.2356 109.4404 109.1573 109.0154 109.2605 119.5758 122.5284 117.8604 119.5656 121.711 118.7209 119.9973 119.3286 120.6724 120.0087 119.307 120.6842 120.0144 119.989 119.9966 108.2638 110.5044 110.6285 108.6577 108.6345 110.0881 110.6214 108.2678 110.5038 108.6412 110.0786 108.6648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 22 22 13 13 13 23 23 14 14 14 9 4 4 3 3 41 41 42 42 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 24 24 25 25 3 3 7 7 6 6 26 26 7 7 27 27 4 4 4 8 8 8 1 1 10 10 9 9 18 18 9 9 17 17 15 15 31 31 15 15 32 32 17 17 33 33 18 18 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 13 13 22 22 22 14 14 23 23 23 4 9 9 12 12 21 21 21 21 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 14 35 36 37 11 13 38 39 40 12 7 15 8 16 19 20 19 20 9 11 9 11 12 24 25 12 24 25 13 26 13 26 3 15 3 15 14 27 14 27 4 16 4 16 4 16 17 18 17 18 1 14 1 14 2 13 2 13 28 29 30 28 29 30 2 11 2 11 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 5 20 5 20 5 19 5 19 -90.4651 89.9981 -179.7435 61.3691 -60.812 -90.1972 89.9997 -60.9889 -179.9269 61.175 -57.0292 8.2614 -174.8377 9.8449 -175.6668 -179.8467 0.2319 -0.2439 179.8347 -7.073 176.0956 176.2545 -0.5769 -60.035 60.5612 -179.7757 116.5626 -122.8411 -3.1781 0.1807 179.6616 -176.4173 3.0636 45.0937 -131.7679 -138.0787 45.0597 0.4276 -179.0142 -176.3383 4.22 64.8283 -109.6932 -56.1815 129.297 -174.3492 11.1293 -147.1709 32.7785 29.9968 -150.0537 -179.1755 0.3624 1.3412 -179.1209 -179.6829 0.1207 -0.2322 179.5714 9.6587 -110.5733 129.8462 -175.4902 64.2779 -55.3026 -1.1812 179.0173 179.2861 -0.5154 179.9488 2.1586 0.0001 -177.7901 -179.9453 0.6365 0.0035 -179.4147 -0.0023 -179.5295 177.8903 -1.6369 -0.0048 -179.8909 179.4309 -0.4552 -179.9204 0.001 -0.3997 179.5217 179.924 0.0026 -0.1915 179.887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 252 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13489 LenP2D= 42599. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 2.66D-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 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00565 0.00692 0.00977 0.01069 0.01157 0.01348 0.01414 0.01553 0.01555 0.01585 0.01696 0.01818 0.01971 0.02029 0.02111 0.02126 0.02150 0.02154 0.02157 0.02159 0.02163 0.02167 0.02172 0.02193 0.02195 0.02223 0.02320 0.02419 0.02849 0.03477 0.03664 0.06476 0.07219 0.07273 0.08165 0.08784 0.09869 0.10192 0.10261 0.10722 0.10795 0.14109 0.15177 0.15909 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16019 0.16027 0.16039 0.16145 0.16386 0.19783 0.20624 0.21126 0.22012 0.22863 0.23016 0.23558 0.23991 0.24447 0.24874 0.24904 0.24983 0.24994 0.24999 0.25147 0.25486 0.28750 0.29779 0.30626 0.31496 0.31869 0.33075 0.33711 0.34227 0.34238 0.34285 0.34291 0.34332 0.34415 0.34420 0.34426 0.34436 0.34482 0.35065 0.35133 0.35147 0.35153 0.35226 0.35284 0.36275 0.36838 0.41074 0.41561 0.42059 0.42294 0.42717 0.43209 0.44734 0.45030 0.45607 0.45746 0.45808 0.46203 0.46400 0.46493 0.47554 0.47794 0.50612 0.52057 0.52582 0.63214 0.65667 RFO step: Lambda=-3.91228419D-07. 1 2 3 0.00146796 0.00000110 0.00000000 0.00000077 0.00000013 0.00000013 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 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D91 D92 D93 2.66800 2.80335 2.67795 2.79939 2.62904 2.54100 2.49230 2.63446 1.91952 1.91944 2.71017 2.87229 2.67126 2.81763 2.68568 2.89695 2.09472 2.08208 2.80627 2.66236 2.06965 2.65575 2.06783 2.84735 2.69909 2.69071 2.69248 2.08123 2.09274 2.09342 2.65639 2.07010 2.64972 2.06793 2.69420 2.07341 2.69816 2.07348 2.07959 2.09073 2.08680 2.08902 2.07997 2.09145 2.00795 1.99223 2.13801 2.12578 2.10808 2.11061 2.06445 2.06929 2.08720 2.12430 2.09328 2.07240 2.11744 1.82931 1.93333 1.95074 1.90487 1.94528 1.89952 2.16666 2.01328 2.10323 2.11504 2.10781 2.06032 2.11813 2.10145 2.06357 2.10114 2.08047 2.09953 2.06194 2.13585 2.08434 2.06990 2.12446 2.08806 2.13306 2.09635 2.05289 1.92326 1.93120 1.93802 1.90329 1.89971 1.86708 2.11977 2.08707 2.07601 2.12019 2.05827 2.10472 2.10331 2.09234 2.08749 2.10450 2.09274 2.08592 2.11022 2.10726 2.06570 1.83744 1.91721 1.93800 1.91923 1.93415 1.91653 1.93768 1.84081 1.92179 1.92871 1.91612 1.91761 -2.10864 1.08267 -3.08878 1.12877 -0.99460 -2.00388 1.17980 -1.02086 -3.11036 1.10487 -0.98222 0.16846 -2.96786 0.10985 -3.10026 3.12745 -0.01643 -0.00345 3.13586 -0.04582 3.10772 -3.11433 0.03921 -1.15142 0.90079 3.02226 1.91546 -2.31551 -0.19404 -0.01784 3.11782 -3.08398 0.05168 0.71546 -2.43166 -2.43839 0.69767 -0.01821 3.13281 3.13550 0.00334 1.21133 -1.86099 -0.86021 2.35065 -2.95875 0.25211 -2.68681 0.40818 0.45984 -2.72835 -3.11835 -0.02497 0.02902 3.12241 -3.12481 -0.02440 0.00755 3.10796 -0.02166 -2.12796 2.08461 3.05148 0.94518 -1.12543 -0.04687 3.13723 -3.13813 0.04597 3.09759 -0.01568 0.00150 -3.11177 -3.10144 0.03717 -0.00434 3.13427 0.00308 -3.12865 3.11653 -0.01521 0.00262 -3.13078 -3.13592 0.01387 3.13455 -0.00481 -0.01687 3.12695 -3.13736 0.00201 -0.00393 3.13543 0.00012 0.00001 0.00006 0.00002 0.00013 0.00014 0.00000 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00000 -0.00012 -0.00001 -0.00005 -0.00003 -0.00003 -0.00005 -0.00005 -0.00003 -0.00008 -0.00001 -0.00002 -0.00008 -0.00004 0.00003 -0.00003 0.00000 -0.00003 -0.00007 0.00000 -0.00008 -0.00001 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00003 -0.00005 -0.00002 -0.00003 -0.00005 -0.00001 -0.00006 0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00003 0.00002 -0.00005 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00012 -0.00013 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00004 0.00004 0.00001 -0.00007 0.00008 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 -0.00002 -0.00002 0.00003 -0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 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0.00019 0.00043 0.00013 0.00037 0.00028 0.00021 -0.00029 -0.00036 -0.00018 -0.00020 0.00037 0.00035 0.00001 0.00004 0.00008 0.00010 -0.00017 -0.00003 -0.00015 -0.00001 -0.00007 0.00019 -0.00009 0.00017 0.00014 -0.00012 0.00000 -0.00025 0.00028 -0.00008 0.00018 0.00001 0.00045 0.00025 0.00003 -0.00016 0.00001 0.00001 0.00002 0.00004 -0.00006 -0.00026 -0.00002 -0.00019 -0.00004 -0.00006 -0.00019 -0.00009 -0.00005 -0.00015 -0.00002 -0.00013 -0.00010 0.00006 0.00016 -0.00006 0.00004 -0.00005 -0.00020 0.00001 -0.00021 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00004 -0.00004 -0.00009 -0.00004 -0.00003 -0.00016 0.00000 -0.00022 0.00002 0.00013 0.00013 -0.00026 0.00006 -0.00006 0.00001 0.00010 -0.00003 -0.00007 0.00011 -0.00002 0.00002 -0.00036 0.00012 0.00010 0.00004 0.00020 -0.00024 0.00004 0.00007 -0.00011 0.00005 0.00000 -0.00005 -0.00017 -0.00010 0.00020 -0.00023 0.00021 0.00002 -0.00033 0.00034 -0.00002 0.00004 0.00015 -0.00017 0.00000 0.00019 -0.00001 -0.00014 0.00010 -0.00016 0.00008 -0.00015 0.00007 0.00006 -0.00026 0.00020 0.00006 0.00010 -0.00016 0.00006 0.00008 -0.00014 0.00004 0.00005 -0.00009 0.00022 -0.00006 -0.00007 -0.00012 -0.00012 0.00015 -0.00003 0.00012 -0.00013 0.00006 0.00004 -0.00007 -0.00134 -0.00135 0.00237 0.00241 0.00231 -0.00106 -0.00074 0.00192 0.00180 0.00187 -0.00050 0.00078 -0.00004 0.00002 -0.00114 0.00031 0.00004 0.00003 -0.00025 -0.00010 0.00036 -0.00024 0.00023 0.00002 -0.00034 -0.00021 0.00016 -0.00021 -0.00008 -0.00016 -0.00009 -0.00030 -0.00023 -0.00055 0.00032 -0.00103 -0.00016 -0.00010 -0.00002 0.00038 0.00046 0.00004 0.00123 0.00017 0.00137 0.00020 0.00139 -0.00085 -0.00026 -0.00164 -0.00106 -0.00005 -0.00005 -0.00012 -0.00011 0.00020 -0.00011 0.00012 -0.00019 0.00180 0.00185 0.00193 0.00062 0.00067 0.00075 -0.00015 0.00018 -0.00015 0.00018 0.00027 0.00019 -0.00031 -0.00038 -0.00017 -0.00019 0.00039 0.00038 0.00002 0.00005 0.00009 0.00012 -0.00018 -0.00003 -0.00016 -0.00001 -0.00006 0.00020 -0.00009 0.00017 0.00015 -0.00012 -0.00001 -0.00027 2.66828 2.80327 2.67814 2.79940 2.62948 2.54125 2.49232 2.63431 1.91953 1.91946 2.71020 2.87233 2.67120 2.81737 2.68566 2.89676 2.09468 2.08202 2.80608 2.66228 2.06960 2.65560 2.06780 2.84722 2.69899 2.69076 2.69265 2.08117 2.09278 2.09336 2.65619 2.07012 2.64951 2.06793 2.69421 2.07340 2.69817 2.07348 2.07957 2.09069 2.08676 2.08893 2.07993 2.09142 2.00779 1.99224 2.13779 2.12580 2.10821 2.11074 2.06419 2.06934 2.08714 2.12431 2.09338 2.07237 2.11737 1.82942 1.93332 1.95076 1.90451 1.94541 1.89962 2.16671 2.01348 2.10299 2.11508 2.10788 2.06021 2.11818 2.10146 2.06351 2.10096 2.08037 2.09973 2.06171 2.13606 2.08436 2.06957 2.12481 2.08804 2.13309 2.09650 2.05272 1.92327 1.93138 1.93801 1.90316 1.89981 1.86692 2.11985 2.08693 2.07607 2.12025 2.05801 2.10492 2.10337 2.09244 2.08733 2.10456 2.09282 2.08577 2.11025 2.10732 2.06561 1.83766 1.91715 1.93794 1.91912 1.93403 1.91668 1.93765 1.84092 1.92167 1.92877 1.91616 1.91755 -2.10998 1.08133 -3.08641 1.13119 -0.99228 -2.00494 1.17906 -1.01894 -3.10857 1.10674 -0.98271 0.16925 -2.96790 0.10988 -3.10140 3.12776 -0.01639 -0.00342 3.13561 -0.04592 3.10808 -3.11457 0.03944 -1.15140 0.90045 3.02205 1.91562 -2.31572 -0.19411 -0.01800 3.11772 -3.08428 0.05145 0.71491 -2.43135 -2.43942 0.69751 -0.01831 3.13280 3.13587 0.00379 1.21137 -1.85976 -0.86004 2.35201 -2.95855 0.25350 -2.68766 0.40791 0.45820 -2.72941 -3.11841 -0.02501 0.02890 3.12229 -3.12461 -0.02451 0.00767 3.10777 -0.01985 -2.12611 2.08654 3.05210 0.94584 -1.12468 -0.04703 3.13741 -3.13828 0.04616 3.09786 -0.01548 0.00119 -3.11216 -3.10161 0.03699 -0.00395 3.13465 0.00310 -3.12861 3.11661 -0.01509 0.00243 -3.13080 -3.13608 0.01386 3.13448 -0.00461 -0.01697 3.12712 -3.13721 0.00189 -0.00394 3.13516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000138 0.000031 0.005917 0.001468 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.790098e-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 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 13 22 14 23 4 9 12 21 41 42 7 8 10 9 11 12 24 25 15 13 26 14 27 16 14 17 18 28 29 30 19 31 20 32 21 33 21 34 35 36 37 38 39 40 1.4118 1.4835 1.4171 1.4814 1.3912 1.3446 1.3189 1.3941 1.0158 1.0157 1.4342 1.5199 1.4136 1.491 1.4212 1.533 1.1085 1.1018 1.485 1.4089 1.0952 1.4054 1.0942 1.5068 1.4283 1.4239 1.4248 1.1013 1.1074 1.1078 1.4057 1.0955 1.4022 1.0943 1.4257 1.0972 1.4278 1.0972 1.1005 1.1064 1.1043 1.1055 1.1007 1.1067 -DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 13 14 4 3 21 21 41 7 7 8 6 6 9 6 6 6 12 12 24 3 3 7 6 6 13 7 7 14 4 4 8 1 1 10 2 2 11 9 9 17 12 12 12 28 28 29 15 15 19 15 15 20 17 17 21 18 18 21 5 5 19 1 1 1 35 35 36 2 2 2 38 38 39 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 22 23 9 12 41 42 42 8 10 10 9 11 11 12 24 25 24 25 25 7 15 15 13 26 26 14 27 27 8 16 16 10 14 14 11 13 13 17 18 18 28 29 30 29 30 30 19 31 31 20 32 32 21 33 33 21 34 34 19 20 20 35 36 37 36 37 37 38 39 40 39 40 40 115.0469 114.1466 122.4991 121.7982 120.784 120.929 118.2843 118.5613 119.5879 121.7134 119.9361 118.7396 121.3206 104.8117 110.7719 111.769 109.1407 111.4566 108.8344 124.1406 115.3526 120.5061 121.1829 120.7685 118.0478 121.3597 120.4044 118.2338 120.3862 119.202 120.2945 118.1403 122.3753 119.4238 118.5965 121.7228 119.6371 122.2151 120.1119 117.6217 110.1949 110.6494 111.0402 109.0507 108.8451 106.9755 121.4536 119.5805 118.9464 121.4781 117.9299 120.5917 120.511 119.8823 119.6043 120.5788 119.9052 119.5144 120.9066 120.7373 118.3559 105.2776 109.8481 111.0393 109.964 110.8187 109.8094 111.0208 105.4705 110.1107 110.5069 109.7853 109.8712 -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 = -0.0001|-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 = 0.0001|-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|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 22 22 13 13 13 23 23 14 14 14 9 4 4 3 3 41 41 42 42 8 8 10 10 7 7 7 10 10 10 7 7 8 8 6 6 11 11 6 6 9 9 6 6 24 24 25 25 3 3 7 7 6 6 26 26 7 7 27 27 4 4 4 8 8 8 1 1 10 10 9 9 18 18 9 9 17 17 15 15 31 31 15 15 32 32 17 17 33 33 18 18 34 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 6 6 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 13 13 22 22 22 14 14 23 23 23 4 9 9 12 12 21 21 21 21 7 7 7 7 8 8 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 14 35 36 37 11 13 38 39 40 12 7 15 8 16 19 20 19 20 9 11 9 11 12 24 25 12 24 25 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 290.21149999999983 AuxInfo=1/0/N:16,22,23,17,18,19,20,8,10,11,12,15,6,21,7,13,14,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:42OON2N2NC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s6;s7;s4s8;s1s10;s2s11s13;s9;s12;s15;s15;s17;s18;s5s19s20;s1;s2;s8;s8;s10;s11;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.776495 0.000000 6.503707 5.994754 0.000000 6.376395 6.277407 1.393535 0.000000 9.617354 7.851119 6.365625 7.751404 0.000000 3.660577 4.163819 3.058395 3.003136 7.624621 0.000000 4.148827 3.655002 2.487202 2.912452 6.508708 1.403310 0.000000 4.910654 5.663466 2.825819 2.480736 8.100853 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2.728023 3.356292 4.155779 2.166373 4.559012 4.875070 3.788293 3.429631 4.371898 4.743049 5.622209 5.915448 6.314048 6.843439 6.940439 0.000000 4.971642 6.296453 3.901510 3.378848 9.273728 2.183195 3.468042 1.101790 3.993933 2.686257 4.637507 2.190825 4.091701 4.895434 5.271774 2.725663 5.789783 6.318661 7.122521 7.558986 7.934380 6.029055 6.953409 1.797560 0.000000 2.604823 4.634056 5.160565 4.729398 9.843634 2.186698 3.461291 2.795669 4.715743 1.095210 3.910880 3.722352 2.153007 3.432174 5.921424 4.042848 6.112746 7.204009 7.467054 8.385894 8.524940 3.705051 5.142898 3.661382 2.466480 0.000000 4.634988 2.616359 3.969362 4.638146 5.926855 3.456219 2.188904 4.725854 2.769803 3.909956 1.094248 5.019581 3.431643 2.151140 2.862164 6.183151 2.846137 3.922461 3.877752 4.725253 4.726078 5.119184 3.642572 4.905021 5.608908 5.004692 0.000000 6.847202 7.570606 3.924169 2.533254 10.322410 4.269227 4.803721 3.552848 4.795561 4.922259 5.845053 2.151507 5.927150 6.351676 6.192064 1.101341 7.330650 6.654937 8.619990 8.046789 8.959022 7.196235 8.758530 4.251715 3.794631 4.982078 6.512129 0.000000 5.372884 6.648600 4.405837 3.180619 10.596281 3.385150 4.334165 2.889900 4.851042 3.597389 5.255050 2.161845 4.656222 5.409034 6.335326 1.107430 7.209820 7.141045 8.591720 8.530577 9.203340 5.792230 7.690980 3.888931 2.778220 3.408649 6.135700 1.798765 0.000000 6.779222 7.991514 4.380920 3.171187 10.671287 4.118388 5.052294 2.968585 5.156523 4.688600 6.253474 2.167031 5.953421 6.650465 6.555140 1.107788 7.517484 7.189126 8.828362 8.546432 9.310761 7.403887 8.964955 3.596878 2.745379 4.450673 7.083838 1.796754 1.780436 0.000000 5.656668 4.380159 4.029800 5.097468 4.610590 3.699326 2.741008 4.532274 2.773022 4.445257 2.723497 5.348537 4.453455 3.664934 2.183424 6.778445 1.095452 3.434715 2.160228 3.913071 3.443245 6.668719 4.677517 4.146902 5.351120 5.378744 2.647253 7.341343 6.952187 7.378478 0.000000 8.334124 7.018848 2.487543 3.672201 4.623154 5.198647 4.125775 5.226878 2.701455 6.504320 4.776299 4.833300 6.928521 6.174105 2.165214 6.110160 3.422402 1.094301 3.912833 2.173785 3.453372 8.964187 8.010584 4.801665 6.305897 7.376334 4.441064 6.059044 6.794442 6.746852 4.331953 0.000000 7.884568 6.119402 5.786545 7.070784 2.694765 6.159864 5.099635 6.849799 4.716683 6.915040 4.902241 7.555575 6.786611 5.811463 3.457750 9.036915 2.171793 3.915794 1.097200 3.447677 2.186788 8.810337 6.161910 6.272914 7.688587 7.840314 4.384518 9.498053 9.322850 9.609286 2.482590 5.009914 0.000000 10.006296 8.237393 4.852004 6.136380 2.691907 7.183331 5.978816 7.348802 4.689685 8.412298 6.298120 7.217314 8.639376 7.667295 3.456296 8.564437 3.915108 2.168900 3.446804 1.097240 2.187727 10.677734 8.980173 6.743531 8.403609 9.349760 5.666995 8.560156 9.225271 9.151015 5.010311 2.506178 4.358178 0.000000 2.066892 3.890984 8.350218 8.022882 11.798475 5.643771 6.101935 6.843053 7.572372 4.338879 5.413251 7.383382 3.331259 4.060161 8.464854 7.505618 8.348603 9.734738 9.485276 10.728435 10.636634 1.100474 3.981978 7.695147 6.760860 4.334127 6.117287 8.086826 6.584946 8.179658 7.524130 10.031035 9.612186 11.703977 0.000000 2.130549 3.721322 7.086109 6.587913 11.239163 4.651124 5.114608 5.761760 6.498530 3.516235 4.617186 6.001055 2.759748 3.505462 7.563711 5.996851 7.737809 8.731574 8.982435 9.852182 9.987426 1.106368 4.435325 6.722260 5.774912 3.603551 5.375090 6.454876 5.069633 6.767501 7.070407 8.862018 9.311603 10.758590 1.807344 0.000000 2.143912 2.372058 7.319556 7.148261 10.416425 5.014349 5.067577 6.396381 6.457286 3.994721 4.119527 6.784021 2.720376 2.828735 7.220034 7.123862 7.140512 8.400650 8.221772 9.339129 9.278872 1.104285 2.924749 7.182961 6.609430 4.430543 4.629988 7.574567 6.351260 7.970061 6.440412 8.705799 8.412089 10.272754 1.815023 1.808749 0.000000 2.483435 2.142745 7.482637 7.715986 9.255291 5.039303 4.979109 6.473669 6.329390 4.133994 3.950804 7.352124 2.863194 2.716994 6.712086 8.089699 6.122006 8.028569 6.990164 8.714467 8.269805 2.985837 1.105461 6.930540 6.699046 4.664461 4.377611 8.757750 7.505572 8.797087 5.194352 8.636743 6.862346 9.755114 3.256179 4.017110 2.700544 0.000000 3.949732 2.067801 8.002540 8.376392 8.902840 6.080125 5.620622 7.587518 6.785353 5.421181 4.306554 8.270956 4.077232 3.329270 6.909380 9.086152 6.265296 8.058147 6.903566 8.569132 8.060580 3.958005 1.100672 7.989389 8.005437 6.136531 4.292501 9.600632 8.569287 9.917049 5.520824 8.705089 6.729356 9.537545 4.290552 4.899767 3.176378 1.812740 0.000000 3.824286 2.132324 6.938710 7.486603 7.612209 5.061462 4.568379 6.492513 5.646948 4.623612 3.422989 7.374507 3.537586 2.739750 5.645982 8.386085 4.814561 6.883135 5.457121 7.353661 6.739884 4.452751 1.106748 6.703101 6.948194 5.410963 3.485559 9.004195 8.018719 9.124947 3.947478 7.638917 5.219565 8.388370 4.948810 5.340564 3.960611 1.809755 1.806792 0.000000 10.955788 8.942490 6.834780 8.201946 1.015766 8.584068 7.357844 8.933628 6.325953 9.659847 7.398852 9.126195 9.694693 8.616070 4.864339 10.567171 4.557457 4.061108 3.375708 2.667450 2.103519 11.702319 9.341259 8.244421 9.928032 10.623112 6.655895 10.708899 11.132023 11.133585 5.504837 4.783025 3.707279 2.473147 12.637382 11.995220 11.211255 10.176522 9.778735 8.548753 0.000000 10.238430 8.227342 7.125807 8.503226 1.015725 8.264615 7.090485 8.782024 6.338141 9.175701 6.961157 9.242002 9.085728 8.011282 4.868410 10.729967 4.068527 4.557886 2.671746 3.377068 2.104947 11.059187 8.371137 8.105278 9.702874 10.127520 6.251099 11.026066 11.169706 11.295665 4.770715 5.517384 2.480760 3.704815 11.907136 11.497640 10.566827 9.178724 8.785436 7.466156 1.743918 0.000000 0.3358998 0.1746877 0.1221534 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= 260 261 261 261 261 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 15576 NPrTT= 79941 LenC2= 13344 LenP2D= 42003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.12D-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= 259 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1010.28135246356 -1010.40230963414 -0.120957170579 -1010.58097483040 -0.178665196260 -1010.57808547531 0.002889355094 -1010.60188766647 -0.023802191163 -1010.60933595583 -0.007448289360 -1010.60949185336 -0.000155897524 -1010.60952496873 -0.000033115379 -1010.60953113887 -0.000006170134 -1010.60947012110 0.000061017765 -1010.60947015652 -0.000000035420 -1010.60947051740 -0.000000360881 -1010.60947072335 -0.000000205946 -1010.60947075937 -0.000000036022 -1010.60947076200 -0.000000002631 -1010.60947076219 -0.000000000188 -1010.60947076226 -0.000000000069 -1010.60947076225 0.000000000014 -1010.60947076 18 1.007125719042e+03 -6.093658808461e+03 2.207043279944e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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. -7.59570609e-02 -1.34509907e+00 8.38421354e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 7 7 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 1 1 1 1 1 0.010651588 -0.026737391 0.026380521 0.016668845 -0.013969708 -0.033947266 -0.006872682 0.027674198 -0.007541634 -0.016504694 0.002163433 -0.009356583 0.011705778 0.006223543 -0.001711951 0.010613811 0.003630215 0.007329554 -0.018813424 0.009003475 -0.006172473 -0.000789456 0.001473829 0.007704774 -0.006480982 -0.031115336 0.007062461 0.001535377 0.007011125 0.001030496 -0.001553790 -0.001595745 -0.000479328 0.022655218 0.013106984 -0.000004451 -0.000536180 0.016833676 0.004012847 -0.016485370 0.007633237 0.000538130 0.037975460 0.020272754 -0.009092788 -0.008211951 -0.002295582 -0.001286043 -0.007272758 -0.016760790 0.012265529 -0.020698434 0.002533131 -0.008704617 0.012634102 -0.007344390 0.010615119 -0.001219944 0.015133589 -0.011891056 -0.035072014 -0.020979543 0.005586978 0.012474768 -0.000339025 -0.011417410 -0.002909320 -0.013431652 0.008530931 -0.008843657 0.000678280 0.003926642 0.003473632 0.000182651 0.003097887 0.004640171 0.000290786 0.003218758 -0.003510794 -0.001997333 -0.002108052 -0.000987685 0.002080381 -0.004327613 0.009543603 -0.002110883 -0.000553943 0.004957242 0.005018426 0.005948731 0.006831680 0.000695433 0.000330851 0.005045029 0.004665589 -0.001295711 -0.001980589 -0.005065975 0.004035859 -0.006070799 0.000424985 -0.002754218 0.002430587 -0.003729698 0.003722517 0.003469024 0.009243412 -0.002174691 -0.001307338 -0.000821492 -0.008779681 0.002832826 -0.001326208 0.008633977 0.001792293 -0.002594444 -0.004808800 -0.009546404 -0.000388531 0.003602994 -0.003915793 -0.000579462 -0.000712970 -0.002346976 -0.002789944 0.001545727 0.037975460 0.010798352 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1010.63353968004 -1010.63355871597 -0.000019035933 -1010.63355821790 0.000000498068 -1010.63355889994 -0.000000682036 -1010.63355891540 -0.000000015461 -1010.63355893245 -0.000000017043 -1010.63355893417 -0.000000001725 -1010.63355893425 -0.000000000078 -1010.63355893427 -0.000000000026 -1010.63355893 9 1.005670827845e+03 -6.029836588908e+03 2.176136286986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644823. IVT= 237322 IEndB= 237322 NGot= 939524096 MDV= 289611694 LenX= 289611694 LenY= 289539429 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.785779 -18.782427 -14.013056 -14.011552 -14.008611 -9.966289 -9.961942 -9.951163 -9.944050 -9.942932 -9.942563 -9.939991 -9.926031 -9.918747 -9.909901 -9.909703 -9.909612 -9.900400 -9.899568 -9.897412 -9.895717 -9.893551 -9.892287 -0.966777 -0.946545 -0.907890 -0.842595 -0.789648 -0.778632 -0.750700 -0.715976 -0.694218 -0.672193 -0.668987 -0.650566 -0.642275 -0.630521 -0.606874 -0.579491 -0.558281 -0.553363 -0.531944 -0.517622 -0.484803 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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 N 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 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13233 0.85941 0.94076 0.91496 1.04585 1.28346 1.09641 0.25367 0.43103 0.34057 1.13234 0.85941 0.94056 0.91934 1.35844 0.94757 1.11818 0.47883 0.16454 0.38193 1.15990 0.83012 0.89391 0.80389 1.03741 0.94989 0.87704 0.20503 0.09896 0.26413 1.15989 0.83015 0.90020 0.75494 0.86841 0.95819 1.04729 0.03010 0.23355 0.28145 1.15903 0.83141 0.81106 0.75583 0.96785 1.04023 1.14693 0.21452 0.30636 0.45731 1.17441 0.81380 0.75238 0.44310 0.89947 0.85961 0.81436 -0.15415 -0.06936 0.06268 1.17431 0.81378 0.74541 0.47460 0.89380 0.89090 0.82902 -0.08610 -0.06810 0.04948 1.17420 0.81413 0.71907 0.74081 0.95250 0.86153 0.88876 0.33441 0.09782 0.14771 1.17439 0.81376 0.76118 0.44066 0.91797 0.86666 0.77970 0.05169 0.02632 0.24940 1.17434 0.81395 0.74629 0.57883 0.91910 0.88097 0.83397 0.18899 0.21180 0.25243 1.17436 0.81386 0.74913 0.59025 0.90914 0.89494 0.81931 0.19317 0.16537 0.22575 1.17452 0.81402 0.77339 0.35250 0.84205 0.81722 0.85379 -0.03554 0.12972 0.09463 1.17443 0.81389 0.76558 0.35726 0.78678 0.88747 0.86172 0.00920 -0.00035 0.13259 1.17440 0.81391 0.76090 0.36724 0.92789 0.78369 0.83346 -0.02402 0.01933 0.15023 1.17430 0.81388 0.74555 0.46383 0.89312 0.88329 0.84219 -0.10831 -0.09880 0.04040 1.17420 0.81431 0.72545 0.71634 0.89470 0.90152 0.93690 0.18720 0.18511 0.24611 1.17439 0.81395 0.75196 0.56359 0.92815 0.87017 0.81005 0.12106 0.13061 0.20365 1.17440 0.81397 0.75405 0.56712 0.90330 0.89322 0.80725 0.05488 0.19076 0.22052 1.17431 0.81414 0.74212 0.54122 0.89949 0.89164 0.84607 0.09111 0.21199 0.22160 1.17431 0.81412 0.74249 0.55168 0.92690 0.86957 0.83872 0.19637 0.10328 0.20323 1.17445 0.81409 0.76959 0.32158 0.84506 0.87692 0.82869 -0.08202 -0.08116 0.04052 1.17438 0.81431 0.74683 0.69799 0.88891 0.95946 0.77758 0.15794 0.20395 0.10863 1.17438 0.81430 0.74647 0.69566 0.96999 0.79356 0.86186 0.20136 0.11860 0.15347 0.50531 0.22856 0.51385 0.25072 0.51166 0.22765 0.50972 0.19741 0.50616 0.23748 0.50623 0.26598 0.50652 0.26264 0.51633 0.23740 0.51109 0.21625 0.51552 0.26940 0.51518 0.26833 0.51400 0.25621 0.51264 0.26365 0.50895 0.23224 0.51015 0.23992 0.51399 0.25463 0.51277 0.26592 0.49526 0.19732 0.49557 0.19882 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 39 40 41 42 O O N N N 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 H H H H H -0.298451 -0.301126 -0.120278 -0.064173 -0.690519 0.403699 0.282896 -0.730942 -0.081739 -0.600670 -0.535283 0.183686 0.211436 0.192979 0.350551 -0.781853 -0.367589 -0.379494 -0.433702 -0.420671 0.492285 -0.529972 -0.529657 0.266132 0.235434 0.260694 0.292871 0.256361 0.227794 0.230845 0.246275 0.272651 0.215080 0.216493 0.229790 0.223711 0.258807 0.249921 0.231375 0.221312 0.307426 0.305617 0.00000 -7.77813332e-02 -1.53389316e+00 6.96950688e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1977 -3.8988 1.7715 4.2869 -94.5933 -125.9871 -138.5767 14.4534 -2.1657 1.4073 25.1257 -6.2681 -18.8577 14.4534 -2.1657 1.4073 -187.7600 -72.0425 -6.6184 26.9606 -73.1079 -40.0132 -2.8017 7.1069 30.3323 30.3068 -5238.2779 -3535.6787 -519.6867 379.5921 -69.7977 134.7354 -13.5353 -15.4492 -29.5722 -1552.5603 -1326.5890 -719.9473 -50.4554 -53.8180 46.7930 0 -1010.6335589 8.877E-9 4.807E-5 18.6803492,-4.6601474,-14.0202019,10.7457331,-1.6101332,1.0462989 C01 [X(C18H19N3O2)] -0.0777813 -1.5338932 0.6969507 @ 0.000120963 0.000010055 0.000044735 -0.000056370 -0.000030565 -0.000037436 -0.000111547 0.000071258 0.000011409 0.000115653 0.000061156 -0.000012688 0.000050864 0.000024364 -0.000002430 -0.000035950 -0.000008758 -0.000020460 -0.000031968 0.000062662 0.000022453 0.000020866 0.000031607 -0.000002091 0.000041611 -0.000203278 -0.000028826 0.000043045 -0.000044851 -0.000006654 0.000012652 -0.000073676 0.000001292 0.000023818 0.000025351 0.000078965 -0.000221119 0.000035362 -0.000061877 0.000055528 0.000143276 0.000084798 0.000069856 0.000012677 0.000074771 -0.000032347 0.000000832 -0.000024318 -0.000045045 -0.000027591 -0.000036039 -0.000131217 -0.000039406 -0.000034768 0.000055997 0.000041299 -0.000020426 0.000082086 0.000018784 0.000012397 -0.000006226 0.000003059 0.000020880 -0.000022198 0.000001099 -0.000044278 0.000034926 -0.000037120 0.000052690 0.000009258 0.000010793 -0.000043746 -0.000032292 -0.000002374 -0.000013340 -0.000020532 -0.000007344 -0.000015034 0.000003943 0.000010093 0.000010914 0.000008632 -0.000018052 0.000018096 0.000005089 0.000014430 -0.000017092 0.000005590 -0.000031572 -0.000019201 0.000009847 0.000000778 -0.000007594 0.000014758 -0.000016071 0.000005882 -0.000010923 0.000011147 -0.000007091 0.000002345 -0.000016901 0.000010159 -0.000004165 -0.000004150 -0.000036032 0.000016707 -0.000022027 0.000042874 0.000010663 0.000004043 0.000034102 -0.000031936 0.000010885 -0.000034209 0.000001905 0.000001963 0.000030371 0.000010922 -0.000000449 -0.000036919 -0.000012103 -0.000020494 0.000009692 -0.000021589 -0.000002297 -0.000003931 290.21149999999983 AuxInfo=1/0/N:16,22,23,17,18,19,20,8,10,11,12,15,6,21,7,13,14,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:42OON2N2NC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s6;s7;s4s8;s1s10;s2s11s13;s9;s12;s15;s15;s17;s18;s5s19s20;s1;s2;s8;s8;s10;s11;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000065875 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H19N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.21149999999983 0 1 AuxInfo=1/0/N:16,22,23,17,18,19,20,8,10,11,12,15,6,21,7,13,14,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:42OON2N2NC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s6;s7;s4s8;s1s10;s2s11s13;s9;s12;s15;s15;s17;s18;s5s19s20;s1;s2;s8;s8;s10;s11;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29647.inp" -scrdir="/scratch/" chk=000065875-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 000065875 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 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 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 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 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| 0.000281 0.000060 0.017545 0.005488 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.579820e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1837.3958814083 268 628 268 82 82 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 42 42 42 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 0 0 0 0 290.21149999999983 AuxInfo=1/0/N:16,22,23,17,18,19,20,8,10,11,12,15,6,21,7,13,14,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:42OON2N2NC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s6;s7;s4s8;s1s10;s2s11s13;s9;s12;s15;s15;s17;s18;s5s19s20;s1;s2;s8;s8;s10;s11;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.929988 0.000000 6.585117 6.091053 0.000000 6.393054 6.362789 1.391226 0.000000 10.103766 8.122656 6.416355 7.797000 0.000000 3.728266 4.259538 3.076506 2.996453 7.869502 0.000000 4.262630 3.743158 2.506312 2.936544 6.659302 1.434162 0.000000 4.980992 5.778023 2.834167 2.476868 8.304924 1.519950 2.539969 0.000000 5.753327 4.964686 1.344637 2.398699 5.750805 2.532633 1.491028 2.905862 0.000000 2.419595 3.758803 4.447147 4.209380 8.881404 1.413570 2.461094 2.562673 3.824719 0.000000 3.757244 2.426873 3.698756 4.155369 6.642273 2.456973 1.421199 3.840535 2.538907 2.815948 0.000000 5.735833 6.296183 2.368243 1.318866 8.626580 2.419024 3.001664 1.532999 3.003244 3.448983 4.278048 0.000000 1.411845 2.485313 5.206722 5.123875 8.874967 2.458735 2.851557 3.859007 4.342423 1.408862 2.449546 4.595365 0.000000 2.488553 1.417113 4.902820 5.108771 7.806121 2.842818 2.464481 4.361809 3.832846 2.449908 1.405360 4.942298 1.428297 0.000000 6.651325 5.345793 2.392350 3.704258 4.266641 3.789256 2.583878 4.219987 1.485016 4.974227 3.103599 4.434019 5.266174 4.472797 0.000000 6.131794 7.108320 3.742119 2.439012 10.096936 3.483831 4.274063 2.636430 4.446975 4.086873 5.389814 1.506752 5.231156 5.809327 5.895545 0.000000 6.517446 5.038320 3.675499 4.917776 3.734724 4.199485 3.055109 4.853214 2.546974 5.152738 3.175216 5.422236 5.236384 4.352077 1.423861 6.897216 0.000000 7.986636 6.519416 2.819617 4.158354 3.732205 5.028700 3.848592 5.243769 2.521574 6.278316 4.346124 5.157968 6.593059 5.745422 1.424801 6.551896 2.436923 0.000000 7.716900 5.978874 4.823636 6.146339 2.453154 5.599055 4.449514 6.201026 3.837132 6.512708 4.415557 6.746037 6.500876 5.519562 2.468237 8.233009 1.405701 2.818660 0.000000 8.995576 7.273877 4.201763 5.551018 2.452922 6.245740 5.027429 6.510664 3.817285 7.437050 5.321266 6.531587 7.638718 6.675884 2.466283 7.941404 2.817896 1.402172 2.450494 0.000000 8.898324 7.054683 5.057938 6.435020 1.394097 6.509430 5.294626 6.945026 4.356776 7.561607 5.371613 7.246747 7.621405 6.600384 2.872557 8.716942 2.458385 2.457980 1.425712 1.427804 0.000000 1.483468 3.079400 7.313468 7.006197 10.892500 4.728680 5.094588 5.987488 6.545231 3.517640 4.403578 6.448714 2.442821 3.099520 7.459567 6.652971 7.429614 8.699049 8.601430 9.721182 9.698908 0.000000 3.156208 1.481376 7.132332 7.498765 8.441909 5.063127 4.688983 6.554938 5.915411 4.410530 3.466546 7.324647 3.122053 2.433145 6.129445 8.178573 5.505361 7.367470 6.279169 7.967758 7.500669 3.509628 0.000000 5.737999 6.264321 2.637614 2.721887 7.630970 2.175780 2.791575 1.108479 2.728023 3.356292 4.155779 2.166373 4.559012 4.875071 3.788293 3.429632 4.371898 4.743049 5.622208 5.915448 6.314049 6.843439 6.940439 0.000000 4.971641 6.296453 3.901509 3.378848 9.273727 2.183195 3.468041 1.101789 3.993933 2.686256 4.637507 2.190825 4.091701 4.895434 5.271774 2.725664 5.789782 6.318660 7.122521 7.558985 7.934380 6.029055 6.953409 1.797560 0.000000 2.604824 4.634056 5.160564 4.729398 9.843633 2.186698 3.461291 2.795668 4.715743 1.095210 3.910880 3.722352 2.153007 3.432175 5.921424 4.042848 6.112746 7.204008 7.467053 8.385894 8.524940 3.705052 5.142899 3.661382 2.466479 0.000000 4.634988 2.616359 3.969362 4.638147 5.926856 3.456219 2.188904 4.725855 2.769803 3.909956 1.094247 5.019580 3.431643 2.151139 2.862165 6.183151 2.846137 3.922461 3.877752 4.725254 4.726079 5.119184 3.642571 4.905021 5.608908 5.004691 0.000000 6.847201 7.570606 3.924169 2.533254 10.322410 4.269227 4.803721 3.552848 4.795560 4.922258 5.845053 2.151507 5.927150 6.351676 6.192064 1.101340 7.330650 6.654936 8.619989 8.046789 8.959022 7.196235 8.758530 4.251715 3.794631 4.982077 6.512129 0.000000 5.372884 6.648601 4.405837 3.180618 10.596281 3.385151 4.334165 2.889900 4.851042 3.597389 5.255050 2.161845 4.656222 5.409034 6.335327 1.107429 7.209820 7.141045 8.591720 8.530577 9.203341 5.792231 7.690981 3.888931 2.778220 3.408649 6.135700 1.798765 0.000000 6.779221 7.991514 4.380919 3.171186 10.671286 4.118388 5.052294 2.968584 5.156522 4.688600 6.253474 2.167031 5.953420 6.650465 6.555140 1.107787 7.517483 7.189125 8.828361 8.546432 9.310761 7.403886 8.964955 3.596877 2.745379 4.450672 7.083837 1.796754 1.780436 0.000000 5.656669 4.380160 4.029800 5.097468 4.610589 3.699326 2.741007 4.532274 2.773022 4.445258 2.723496 5.348537 4.453455 3.664934 2.183424 6.778445 1.095451 3.434714 2.160228 3.913071 3.443245 6.668719 4.677518 4.146902 5.351120 5.378744 2.647253 7.341343 6.952187 7.378478 0.000000 8.334125 7.018849 2.487544 3.672201 4.623153 5.198647 4.125775 5.226879 2.701455 6.504320 4.776299 4.833300 6.928521 6.174105 2.165214 6.110161 3.422403 1.094301 3.912833 2.173785 3.453372 8.964188 8.010583 4.801666 6.305898 7.376334 4.441064 6.059045 6.794443 6.746852 4.331953 0.000000 7.884568 6.119403 5.786545 7.070784 2.694765 6.159864 5.099635 6.849799 4.716683 6.915041 4.902241 7.555574 6.786610 5.811462 3.457750 9.036915 2.171793 3.915794 1.097199 3.447677 2.186788 8.810337 6.161910 6.272914 7.688586 7.840314 4.384518 9.498053 9.322850 9.609286 2.482590 5.009914 0.000000 10.006297 8.237394 4.852004 6.136380 2.691906 7.183331 5.978816 7.348803 4.689686 8.412298 6.298120 7.217314 8.639376 7.667295 3.456296 8.564438 3.915109 2.168901 3.446804 1.097241 2.187727 10.677735 8.980173 6.743531 8.403609 9.349760 5.666996 8.560156 9.225271 9.151015 5.010311 2.506178 4.358178 0.000000 2.066892 3.890984 8.350218 8.022882 11.798475 5.643770 6.101935 6.843053 7.572371 4.338879 5.413251 7.383381 3.331259 4.060161 8.464855 7.505618 8.348603 9.734738 9.485275 10.728435 10.636634 1.100474 3.981979 7.695147 6.760860 4.334128 6.117286 8.086826 6.584946 8.179658 7.524130 10.031035 9.612186 11.703978 0.000000 2.130548 3.721322 7.086109 6.587913 11.239163 4.651124 5.114608 5.761760 6.498530 3.516236 4.617186 6.001055 2.759749 3.505463 7.563712 5.996851 7.737809 8.731574 8.982435 9.852182 9.987426 1.106368 4.435325 6.722261 5.774912 3.603552 5.375089 6.454876 5.069633 6.767501 7.070407 8.862018 9.311603 10.758591 1.807344 0.000000 2.143912 2.372058 7.319556 7.148261 10.416425 5.014349 5.067577 6.396380 6.457285 3.994721 4.119527 6.784021 2.720376 2.828735 7.220034 7.123862 7.140511 8.400649 8.221772 9.339129 9.278873 1.104284 2.924749 7.182961 6.609429 4.430543 4.629988 7.574567 6.351260 7.970061 6.440412 8.705800 8.412089 10.272754 1.815023 1.808748 0.000000 2.483435 2.142745 7.482636 7.715986 9.255291 5.039303 4.979108 6.473668 6.329390 4.133994 3.950804 7.352123 2.863193 2.716994 6.712086 8.089699 6.122006 8.028569 6.990164 8.714466 8.269805 2.985836 1.105461 6.930540 6.699045 4.664461 4.377611 8.757749 7.505572 8.797087 5.194352 8.636743 6.862346 9.755114 3.256179 4.017110 2.700544 0.000000 3.949733 2.067801 8.002540 8.376392 8.902841 6.080125 5.620622 7.587519 6.785353 5.421181 4.306554 8.270955 4.077232 3.329270 6.909381 9.086153 6.265296 8.058148 6.903566 8.569132 8.060580 3.958005 1.100672 7.989389 8.005436 6.136532 4.292501 9.600632 8.569287 9.917048 5.520825 8.705089 6.729357 9.537545 4.290552 4.899767 3.176378 1.812740 0.000000 3.824286 2.132324 6.938710 7.486603 7.612209 5.061461 4.568379 6.492514 5.646948 4.623612 3.422989 7.374507 3.537585 2.739749 5.645982 8.386085 4.814560 6.883135 5.457120 7.353661 6.739884 4.452751 1.106748 6.703101 6.948194 5.410964 3.485559 9.004195 8.018719 9.124947 3.947478 7.638917 5.219565 8.388370 4.948810 5.340564 3.960611 1.809755 1.806793 0.000000 10.955788 8.942490 6.834780 8.201947 1.015766 8.584068 7.357844 8.933629 6.325953 9.659847 7.398852 9.126195 9.694693 8.616070 4.864338 10.567171 4.557457 4.061109 3.375708 2.667450 2.103518 11.702319 9.341259 8.244420 9.928032 10.623111 6.655895 10.708899 11.132023 11.133584 5.504837 4.783024 3.707279 2.473146 12.637382 11.995221 11.211255 10.176522 9.778735 8.548753 0.000000 10.238431 8.227342 7.125807 8.503227 1.015726 8.264615 7.090485 8.782024 6.338142 9.175702 6.961157 9.242001 9.085727 8.011282 4.868410 10.729968 4.068527 4.557886 2.671746 3.377068 2.104947 11.059187 8.371136 8.105278 9.702874 10.127520 6.251100 11.026066 11.169706 11.295665 4.770715 5.517384 2.480760 3.704815 11.907136 11.497640 10.566827 9.178724 8.785436 7.466156 1.743918 0.000000 C18H19N3O2 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 0 0 0 0 290.21149999999983 AuxInfo=1/0/N:16,22,23,17,18,19,20,8,10,11,12,15,6,21,7,13,14,9,5,4,3,1,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.2,21.2/rA:42OON2N2NC3C3CC3C3C3C3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s6;s6;s3s7;s6;s7;s4s8;s1s10;s2s11s13;s9;s12;s15;s15;s17;s18;s5s19s20;s1;s2;s8;s8;s10;s11;s16;s16;s16;s17;s18;s19;s20;s22;s22;s22;s23;s23;s23;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3358998 0.1746877 0.1221534 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= 15576 NPrTT= 79941 LenC2= 13344 LenP2D= 42003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 3.12D-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= 261 262 262 262 262 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1010.33152143934 -1010.44236485400 -0.110843414661 -1010.59407221476 -0.151707360753 -1010.58711988234 0.006952332419 -1010.62106643289 -0.033946550555 -1010.63294626908 -0.011879836188 -1010.63338719943 -0.000440930344 -1010.63345901965 -0.000071820227 -1010.63347490763 -0.000015887977 -1010.63357599676 -0.000101089134 -1010.63357540792 0.000000588845 -1010.63357648047 -0.000001072551 -1010.63357655631 -0.000000075838 -1010.63357669619 -0.000000139882 -1010.63357670393 -0.000000007742 -1010.63357670434 -0.000000000406 -1010.63357670442 -0.000000000085 -1010.63357670441 0.000000000013 -1010.63357670 18 1.005670674202e+03 -6.029836268657e+03 2.176136136342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645267. IVT= 237766 IEndB= 237766 NGot= 939524096 MDV= 289611250 LenX= 289611250 LenY= 289538985 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419918. 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 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 8.58D+02 1.40D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 3.26D+02 2.37D+00. 126 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 9.02D-01 1.03D-01. 126 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 4.87D-04 2.68D-03. 93 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 5.61D-08 1.68D-05. 9 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 6.48D-12 1.61D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 2.71D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 609 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.228 36.965 274.216 12.145 -9.666 137.622 623.056 85.321 564.110 53.670 -39.894 270.890 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4510.100S 2017-05-31T06:28:05.000+02:00 -18.78578 -18.78243 -14.01305 -14.01155 -14.00861 -9.96629 -9.96194 -9.95116 -9.94405 -9.94293 -9.94256 -9.93999 -9.92604 -9.91875 -9.90990 -9.90971 -9.90961 -9.90040 -9.89957 -9.89741 -9.89572 -9.89355 -9.89229 -0.96678 -0.94655 -0.90789 -0.84260 -0.78965 -0.77863 -0.75070 -0.71598 -0.69422 -0.67219 -0.66899 -0.65057 -0.64228 -0.63052 -0.60687 -0.57949 -0.55828 -0.55336 -0.53194 -0.51762 -0.48480 -0.47371 -0.47000 -0.46224 -0.45134 -0.44407 -0.42574 -0.42237 -0.41182 -0.40513 -0.39527 -0.39001 -0.38933 -0.38095 -0.38064 -0.37526 -0.37353 -0.36670 -0.36423 -0.35087 -0.34248 -0.33946 -0.33014 -0.32534 -0.32264 -0.31262 -0.30010 -0.29237 -0.28556 -0.27753 -0.25840 -0.24487 -0.23653 -0.21947 -0.21844 -0.20583 -0.20048 -0.18190 -0.16269 -0.07131 -0.04214 -0.03862 -0.02722 -0.01640 0.01983 0.03762 0.05371 0.05583 0.08271 0.09165 0.10047 0.10299 0.10592 0.10785 0.11138 0.12421 0.12604 0.13263 0.13668 0.14993 0.15341 0.15818 0.15993 0.16256 0.16462 0.16634 0.16861 0.17070 0.17317 0.17752 0.18240 0.18401 0.19416 0.20333 0.20669 0.21307 0.21960 0.22622 0.22849 0.23048 0.23988 0.24461 0.25323 0.25686 0.26841 0.27976 0.28151 0.28691 0.29022 0.29610 0.30085 0.30494 0.31135 0.31775 0.32609 0.32721 0.33092 0.33881 0.34538 0.35031 0.36207 0.36304 0.37008 0.37158 0.37376 0.38521 0.38730 0.39389 0.39604 0.40771 0.41065 0.41722 0.42118 0.43134 0.43689 0.44143 0.44405 0.44548 0.45298 0.46012 0.46693 0.46916 0.48848 0.49185 0.49820 0.50591 0.51551 0.52644 0.53329 0.54045 0.54711 0.56508 0.56759 0.58572 0.59220 0.60706 0.61091 0.62241 0.62874 0.63461 0.64285 0.65290 0.66815 0.67097 0.69579 0.70472 0.71006 0.73345 0.75852 0.76368 0.77743 0.79390 0.80875 0.82225 0.82691 0.84192 0.85590 0.87561 0.88682 0.90331 0.91372 0.91667 0.93359 0.93983 0.95020 0.95864 0.96776 0.97836 0.98117 1.00137 1.02670 1.03533 1.03843 1.04838 1.05945 1.07028 1.08406 1.09885 1.11398 1.12254 1.12948 1.13153 1.14767 1.15065 1.15559 1.17642 1.18173 1.19982 1.21166 1.22579 1.25163 1.27218 1.32241 1.35565 1.38741 1.40840 1.43266 1.45393 1.48443 1.51717 1.72634 1.75938 22.27599 22.41166 22.48345 22.51210 22.53321 22.53789 22.58209 22.58571 22.60617 22.63660 22.64137 22.65484 22.69645 22.72100 22.72779 22.73444 22.79498 22.80461 31.48861 31.50301 31.56473 41.55000 41.56467 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 39 40 41 42 O O N N N 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 H H H H H -0.298453 -0.301140 -0.120275 -0.064208 -0.690516 0.403694 0.282884 -0.731079 -0.081684 -0.600785 -0.535287 0.183770 0.211443 0.193100 0.350552 -0.781910 -0.367603 -0.379598 -0.433708 -0.420666 0.492285 -0.529975 -0.529656 0.266174 0.235453 0.260727 0.292876 0.256375 0.227815 0.230865 0.246286 0.272685 0.215072 0.216507 0.229797 0.223709 0.258811 0.249929 0.231374 0.221311 0.307431 0.305617 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N C C C C C C C C C C C C C C C C C C -0.298453 -0.301140 -0.120275 -0.064208 -0.077467 0.403694 0.282884 -0.229451 -0.081684 -0.340057 -0.242411 0.183770 0.211443 0.193100 0.350552 -0.066855 -0.121317 -0.106913 -0.218637 -0.204159 0.492285 0.182342 0.172957 0.00000 -6.47802703e-03 -1.51985250e+00 7.31231520e-01 3.48227774e+02 3.69652029e+01 2.74216212e+02 1.21445689e+01 -9.66590108e+00 1.37621879e+02 -5.1192 -0.0009 -0.0008 0.0004 5.1785 6.0834 39.3109 41.6450 56.7281 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.3069 41.6361 56.7242 62.5334 85.0700 90.1222 111.1239 123.6221 140.7940 163.9944 169.9511 178.4477 190.2805 211.9471 222.2622 258.7954 266.5099 276.8339 303.8615 329.0898 344.5934 365.3265 373.0935 383.9837 387.7362 390.7996 414.1622 424.0227 457.5075 480.0486 492.4758 505.4990 533.0472 564.2100 577.7585 632.8443 643.3447 648.6882 689.5548 709.7760 713.4149 740.5884 747.8743 774.4507 814.3302 816.8284 819.1055 836.8039 887.9681 891.7967 910.1998 920.0187 928.6373 944.8985 952.4098 962.0442 973.1751 1000.9749 1017.5979 1031.8369 1045.7880 1080.7252 1114.5479 1116.0492 1123.7121 1132.1034 1148.5749 1150.9213 1168.9982 1171.7986 1188.8607 1234.6641 1253.6409 1260.1410 1285.0630 1308.3223 1312.6264 1331.4152 1356.3764 1371.6294 1379.1362 1388.2407 1424.6346 1425.9991 1441.7691 1448.2855 1456.1506 1457.7776 1459.3517 1460.3613 1460.5155 1477.7703 1482.2117 1488.7464 1517.5368 1544.7829 1567.8542 1570.1880 1611.6012 1628.8573 1642.6874 2968.4071 2968.7407 2975.6050 2982.9941 3041.7300 3063.4400 3073.9915 3081.5943 3111.8000 3115.9343 3119.4666 3119.8711 3124.3038 3146.7755 3147.7554 3159.7602 3164.5696 3563.7890 3704.2508 4.4441 4.1511 3.7074 3.8887 4.2816 3.6241 2.9107 3.7622 3.7670 1.0834 1.0733 1.1649 4.0487 3.5005 4.6504 4.3729 6.1590 6.0019 5.1808 3.7691 3.9657 2.5579 1.5148 2.7229 3.6445 1.0470 2.9598 4.8790 4.6183 4.3501 5.2683 3.2674 4.8027 4.5054 4.2309 6.8222 6.8106 4.8935 5.8290 6.1900 5.6392 4.0227 3.9049 4.8797 2.5122 4.7164 1.6020 1.8242 3.8940 1.9442 2.0901 2.1214 1.8789 4.7330 1.4531 3.7632 1.3983 2.7028 1.4439 1.5220 2.0251 4.7918 1.2405 1.2431 1.7410 1.2384 1.4292 1.4434 1.9953 1.9843 1.1568 1.3050 1.5410 6.1099 2.4208 1.4587 2.4108 4.7510 7.0342 4.9069 4.4664 1.3580 1.3212 2.5020 1.6321 1.1388 1.6154 1.1196 1.2350 1.0562 1.3804 1.0615 3.2479 1.0526 3.1896 9.0893 5.6428 6.8564 7.0691 3.1191 1.4411 1.0310 1.0380 1.0311 1.0645 1.0967 1.1042 1.1033 1.0979 1.0978 1.0882 1.1021 1.0894 1.1033 1.0949 1.0918 1.0919 1.0946 1.0448 1.1040 0.0040 0.0042 0.0070 0.0090 0.0183 0.0173 0.0212 0.0339 0.0440 0.0172 0.0183 0.0219 0.0864 0.0926 0.1354 0.1726 0.2577 0.2710 0.2818 0.2405 0.2774 0.2011 0.1242 0.2365 0.3228 0.0942 0.2991 0.5168 0.5695 0.5906 0.7528 0.4919 0.8040 0.8450 0.8321 1.6098 1.6608 1.2132 1.6330 1.8373 1.6910 1.2999 1.2868 1.7244 0.9815 1.8540 0.6333 0.7526 1.8090 0.9110 1.0202 1.0579 0.9547 2.4898 0.7766 2.0521 0.7802 1.5956 0.8810 0.9547 1.3049 3.2974 0.9079 0.9123 1.2952 0.9352 1.1109 1.1265 1.6065 1.6053 0.9633 1.1721 1.4269 5.7164 2.3553 1.4711 2.4473 4.9621 7.6248 5.4391 5.0052 1.5420 1.5798 2.9977 1.9988 1.4074 2.0181 1.4018 1.5497 1.3272 1.7349 1.3657 4.2041 1.3746 4.3278 12.7795 8.1725 9.9598 10.8175 4.8758 2.2911 5.3525 5.3903 5.3791 5.5810 5.9785 6.1054 6.1427 6.1427 6.2635 6.2249 6.3189 6.2475 6.3452 6.3877 6.3739 6.4228 6.4584 7.8183 8.9253 1.6705 1.3444 0.1112 1.9739 0.9096 4.9618 9.5798 2.2427 1.8273 0.4613 0.1553 2.6991 2.6204 7.1280 1.1081 2.6832 1.8431 7.7909 2.0047 5.4641 0.2801 67.3024 234.4560 3.5980 3.9584 7.2546 0.3795 5.0056 2.3496 7.3542 5.7858 8.1146 28.4407 13.4201 12.5875 2.5757 7.2488 8.1404 4.6293 8.1426 0.2904 7.1839 5.9546 9.6376 11.6586 4.3675 6.4583 71.3485 17.5932 2.3889 35.6772 21.1072 3.0397 57.5107 10.5094 55.0789 3.4474 1.0802 0.6031 3.2571 9.8261 79.7324 21.4594 1.4564 16.4526 11.5887 9.3069 0.8236 35.4095 46.2411 62.9937 4.6904 7.0676 136.9881 41.1264 16.0006 21.2163 295.7537 5.3985 16.2190 5.6560 24.9459 3.0226 32.7203 9.9598 19.8940 26.0366 5.7685 9.5014 12.9092 6.8053 7.4233 135.3192 21.6951 69.4843 33.2579 13.5145 6.0033 25.4864 107.3855 426.2370 75.6991 29.6573 81.4280 21.1071 19.7783 28.3601 22.4992 19.4875 11.6997 16.4148 25.4795 39.5520 23.6023 15.0248 4.5755 1.1873 4.5245 126.4788 20.8285 8 8 7 7 7 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 1 1 1 1 1 0.03 0.03 0.04 0.10 0.01 -0.04 0.02 -0.07 -0.09 0.03 -0.08 -0.06 -0.12 0.17 0.13 -0.05 -0.05 0.03 -0.01 -0.06 -0.01 -0.08 -0.05 0.01 -0.01 -0.06 -0.06 -0.04 -0.02 0.06 0.03 -0.05 -0.02 -0.01 -0.06 -0.01 0.01 0.00 0.04 0.04 -0.02 0.00 -0.02 -0.03 -0.05 0.01 -0.07 0.04 -0.05 -0.03 -0.06 -0.03 0.02 -0.01 -0.08 0.03 -0.01 -0.06 0.08 0.05 -0.08 0.09 0.06 0.07 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