Gaussian 09 GINC-KIMIK2106 CBGUSER 000005614 EM64L-G09RevD.01 14-Apr-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 260.2053999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,18,15,16,20,21,17,19,6,7,8,4,5,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43ON1N1CCC3C3C3CCCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s15s16;s17;s18;s2s19;s3s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2434.inp" -scrdir="/scratch/" chk=000005614.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005614 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 16 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 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 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 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 1 1 2 3 4 4 4 4 5 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 8 42 20 21 6 9 10 11 7 12 13 14 8 15 8 16 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 40 17 41 18 19 43 20 21 1.3637 0.9737 1.1606 1.1606 1.5377 1.5441 1.5441 1.5455 1.4933 1.5595 1.5595 1.5641 1.3728 1.3739 1.3951 1.3949 1.0984 1.0968 1.0968 1.0967 1.0971 1.0931 1.0966 1.0964 1.0933 1.0971 1.0953 1.0965 1.0963 1.0959 1.0959 1.0979 1.0961 1.0938 1.3947 1.0819 1.3949 1.085 1.4545 1.3562 1.0894 1.4277 1.4275 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 6 9 9 10 7 7 7 12 12 13 4 4 8 5 5 8 1 1 6 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 6 6 17 7 7 17 15 15 16 17 17 19 18 18 20 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 42 9 10 11 10 11 11 12 13 14 13 14 14 8 15 15 8 16 16 6 7 7 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 17 41 41 16 18 18 19 43 43 20 21 21 106.4045 109.6597 109.6626 113.8589 109.1963 107.1739 107.1645 111.1895 111.2078 115.3429 107.6141 105.4965 105.4913 119.1825 117.6197 123.1978 120.7737 119.2335 119.9928 121.5709 120.0191 118.41 109.864 112.7449 112.7926 105.2146 105.5404 110.1605 111.0402 110.5451 113.9879 107.1341 107.5968 106.1898 111.0935 110.6679 113.3037 107.6244 106.6244 107.2496 111.1075 112.7196 111.4674 105.1914 107.2377 108.7845 110.9293 111.3098 111.339 107.7861 107.2862 108.0134 110.5604 111.6447 113.7783 106.4768 104.041 109.8364 118.3946 125.5037 116.1015 120.0066 122.3109 117.661 119.9982 119.9993 120.0025 126.7154 113.8035 119.48 119.096 121.5427 119.3516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A74 A75 A76 A77 2 3 2 3 20 21 20 21 19 19 19 19 43 1 43 1 -1 -1 -2 -2 180.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.207 179.9711 179.9588 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 D94 D95 D96 D97 D98 D99 D100 42 42 9 9 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 12 12 13 13 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 4 4 15 15 4 4 8 8 5 5 16 16 5 5 8 8 6 6 40 40 7 7 41 41 15 15 16 16 17 17 43 43 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 15 15 15 15 8 8 8 8 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 6 7 8 15 8 15 8 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 16 8 16 8 16 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 7 1 7 17 40 17 40 1 6 1 6 17 41 17 41 16 18 16 18 15 18 15 18 19 43 19 43 20 21 20 21 112.3748 -67.5382 -179.9487 0.0004 60.1548 -119.896 -59.892 120.0571 -179.3371 -62.3347 63.2235 -59.1562 57.8462 -176.5956 56.6084 173.6109 -60.8309 51.6517 170.4195 -70.0638 -68.5274 50.2404 169.7571 175.7019 -65.5302 53.9864 -174.0628 -54.5674 65.9348 -52.6147 66.8806 -172.6171 64.4921 -176.0125 -55.5103 -149.9331 30.0108 90.1628 -89.8932 -29.8888 150.0551 172.3829 -69.8324 52.8364 -65.6017 52.183 174.8517 46.6595 164.4442 -72.8871 59.0075 179.0227 -60.3963 -62.9965 57.0186 177.5997 -175.2612 -55.246 65.3351 -162.8382 -44.4953 80.5194 -39.7216 78.6213 -156.364 74.0257 -167.6315 -42.6167 0.0413 179.9557 -179.9048 0.0096 -179.9555 -0.1264 -0.0086 179.8205 -0.151 179.9333 179.9055 -0.0102 -179.9341 1.7938 0.0103 -178.2618 0.0082 179.9791 -179.8369 0.134 -0.0093 -179.9801 178.342 -1.6289 88.7486 -91.6396 -91.2805 88.3313 -179.7625 -0.9044 0.6455 179.5035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 258 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 13019 LenP2D= 41399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.76D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00215 0.00231 0.00234 0.00247 0.00304 0.00495 0.00706 0.01053 0.01311 0.01626 0.01705 0.01948 0.02026 0.02098 0.02126 0.02252 0.02340 0.02526 0.02579 0.03133 0.03881 0.04643 0.05035 0.05112 0.05186 0.05229 0.05242 0.05365 0.05377 0.05452 0.05531 0.05583 0.05610 0.05630 0.05637 0.05688 0.05797 0.05838 0.05878 0.06351 0.06858 0.07896 0.08998 0.14809 0.15071 0.15176 0.15478 0.15586 0.15766 0.15934 0.15968 0.15988 0.15997 0.15999 0.16000 0.16000 0.16001 0.16004 0.16011 0.16013 0.16027 0.16061 0.16070 0.16091 0.16243 0.16459 0.16699 0.17466 0.19968 0.22901 0.23446 0.23556 0.24101 0.24715 0.25290 0.26009 0.26634 0.27155 0.27813 0.27975 0.28123 0.28460 0.31150 0.32308 0.33676 0.33760 0.33890 0.33936 0.33987 0.33988 0.34014 0.34036 0.34064 0.34078 0.34084 0.34108 0.34121 0.34145 0.34228 0.34281 0.34341 0.34614 0.34735 0.34876 0.35299 0.35727 0.36728 0.40333 0.41241 0.42200 0.43230 0.45097 0.45304 0.46920 0.48731 0.49673 0.51363 0.52697 0.57159 0.63682 1.19293 1.27409 RFO step: Lambda=-4.45925000D-07. 1 2 3 0.00147022 0.00000200 0.00000000 0.00000159 0.00000003 0.00000003 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 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 A74 A75 A76 A77 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 D94 D95 D96 D97 D98 D99 D100 2.64814 1.86655 2.26259 2.26336 2.93097 2.93561 2.94792 2.94838 2.94044 2.93639 2.95794 2.95662 2.71546 2.65653 2.71537 2.65777 2.08809 2.08901 2.08907 2.08976 2.09012 2.08017 2.09004 2.08990 2.08029 2.08775 2.08824 2.08816 2.08739 2.08863 2.09141 2.08874 2.08734 2.09032 2.69436 2.05800 2.69308 2.06681 2.74414 2.63235 2.07752 2.72145 2.71516 1.93672 1.95046 1.92172 1.91948 1.87503 1.87373 1.92244 1.94855 1.93526 1.93408 1.85140 1.85271 1.93880 2.13219 2.10937 2.04162 2.13677 2.11187 2.03455 2.02096 2.11316 2.14907 1.89586 1.96419 1.96247 1.87349 1.87339 1.89027 1.93176 1.90858 1.94979 1.88323 1.89693 1.89192 1.90874 1.93185 1.95009 1.88298 1.89138 1.89715 1.90453 1.95403 1.95297 1.87680 1.87568 1.89668 1.92248 1.91428 2.00684 1.88930 1.85987 1.86680 1.91475 1.92210 2.00389 1.88862 1.87003 1.86032 2.13586 2.06623 2.08109 2.14294 2.08334 2.05690 2.06229 2.18351 2.03739 2.29233 2.00067 1.99018 2.08388 2.18190 2.01740 3.13717 3.15722 3.14475 3.14132 3.12788 -0.01378 -3.13691 0.00249 1.06392 -2.07986 -1.05767 2.08173 3.14021 -1.07100 1.06942 -1.03324 1.03873 -3.10403 1.03409 3.10606 -1.03670 1.05342 3.12582 -1.06300 -1.07432 0.99807 3.09244 -3.10994 -1.03754 1.05683 -3.12197 -1.04974 1.06722 -0.99637 1.07586 -3.09036 1.04005 3.11229 -1.05394 3.12830 -0.01490 1.06790 -2.07530 -1.09362 2.04636 -3.13825 -1.06273 1.07147 -1.02824 1.04728 -3.10170 1.03554 3.11105 -1.03792 1.02715 3.10488 -1.07415 -1.09142 0.98631 3.09046 -3.09721 -1.01949 1.08466 -3.12387 -1.04692 1.05264 -1.00516 1.07179 -3.11184 0.99982 3.07678 -1.10685 -0.01056 3.13110 3.13315 -0.00838 -3.13715 0.00366 0.00236 -3.14001 0.00576 -3.13590 -3.13429 0.00724 -3.14010 0.00085 -0.00003 3.14093 0.00430 -3.13735 -3.13651 0.00503 -0.00554 3.13610 3.13669 -0.00486 0.00773 -3.13602 -3.13391 0.00552 3.13937 -0.00039 -0.00007 -3.13983 0.00010 -0.00002 -0.00001 -0.00001 -0.00009 0.00000 0.00002 0.00001 0.00003 -0.00003 0.00001 -0.00001 -0.00007 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00006 0.00010 -0.00001 -0.00005 0.00004 -0.00003 -0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00007 -0.00005 0.00009 -0.00007 -0.00002 -0.00003 0.00004 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0.00035 -0.00001 -0.00005 -0.00004 0.00007 0.00003 0.00005 0.00002 -0.00002 0.00000 -0.00089 -0.00056 -0.00087 -0.00054 -0.00109 -0.00076 0.00050 0.00057 0.00050 0.00045 0.00052 0.00045 0.00078 0.00084 0.00077 -0.00185 -0.00184 -0.00237 -0.00175 -0.00174 -0.00226 -0.00188 -0.00187 -0.00239 -0.00301 -0.00301 -0.00335 -0.00324 -0.00324 -0.00358 -0.00306 -0.00307 -0.00340 -0.00028 -0.00022 -0.00009 -0.00003 -0.00009 -0.00002 -0.00027 -0.00020 0.00065 0.00059 0.00033 0.00027 -0.00053 -0.00063 -0.00022 -0.00032 0.00032 0.00023 0.00025 0.00016 -0.00006 0.00002 0.00004 0.00012 -0.00034 -0.00068 -0.00043 -0.00077 0.00003 -0.00116 0.00037 -0.00083 0.00012 0.00003 -0.00003 -0.00002 -0.00014 0.00001 0.00008 0.00001 0.00001 -0.00012 0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00007 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00003 -0.00002 -0.00001 0.00002 0.00006 0.00000 -0.00003 0.00011 0.00001 -0.00005 0.00011 -0.00002 -0.00004 0.00000 -0.00024 -0.00006 0.00001 -0.00008 0.00006 0.00011 -0.00004 -0.00003 0.00004 -0.00014 -0.00004 -0.00005 0.00023 -0.00001 0.00003 -0.00001 -0.00014 0.00010 0.00004 -0.00006 0.00007 -0.00002 0.00000 0.00009 -0.00005 0.00000 0.00004 -0.00007 -0.00001 -0.00005 0.00000 0.00001 0.00005 0.00000 -0.00004 -0.00002 -0.00004 0.00002 0.00005 0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00006 -0.00004 0.00011 -0.00001 0.00018 -0.00018 0.00012 -0.00012 0.00026 -0.00001 -0.00005 -0.00022 0.00008 -0.00015 0.00008 0.00002 0.00003 -0.00005 -0.00010 0.00031 -0.00020 0.00030 -0.00019 -0.00011 -0.00007 0.00006 0.00001 -0.00033 0.00091 -0.00424 0.00020 0.00278 0.00280 0.00034 0.00015 0.00030 0.00010 0.00039 0.00020 -0.00148 -0.00143 -0.00150 -0.00147 -0.00142 -0.00149 -0.00142 -0.00137 -0.00144 0.00043 0.00040 0.00037 0.00046 0.00043 0.00040 0.00031 0.00028 0.00025 -0.00006 -0.00007 -0.00008 -0.00011 -0.00012 -0.00013 0.00000 0.00000 -0.00001 -0.00071 -0.00066 -0.00066 -0.00062 -0.00088 -0.00084 -0.00033 -0.00031 -0.00032 -0.00033 -0.00031 -0.00032 -0.00010 -0.00008 -0.00010 -0.00063 -0.00070 -0.00089 -0.00059 -0.00066 -0.00085 -0.00062 -0.00069 -0.00089 -0.00187 -0.00188 -0.00208 -0.00202 -0.00203 -0.00223 -0.00198 -0.00199 -0.00219 -0.00026 -0.00028 -0.00008 -0.00009 -0.00005 -0.00004 -0.00024 -0.00022 0.00036 0.00038 0.00032 0.00033 -0.00031 -0.00040 -0.00027 -0.00036 0.00030 0.00027 0.00029 0.00026 -0.00003 -0.00001 0.00006 0.00008 -0.00098 -0.00126 -0.00102 -0.00130 0.00020 -0.00053 0.00047 -0.00025 2.64826 1.86658 2.26257 2.26334 2.93083 2.93562 2.94800 2.94838 2.94045 2.93627 2.95796 2.95662 2.71543 2.65651 2.71536 2.65770 2.08807 2.08901 2.08911 2.08976 2.09011 2.08017 2.09003 2.08990 2.08029 2.08775 2.08826 2.08816 2.08734 2.08866 2.09138 2.08873 2.08737 2.09038 2.69437 2.05797 2.69319 2.06682 2.74409 2.63245 2.07751 2.72141 2.71515 1.93648 1.95040 1.92173 1.91940 1.87509 1.87384 1.92240 1.94852 1.93530 1.93394 1.85136 1.85265 1.93903 2.13218 2.10940 2.04161 2.13663 2.11197 2.03458 2.02090 2.11323 2.14905 1.89585 1.96429 1.96242 1.87349 1.87343 1.89019 1.93175 1.90854 1.94979 1.88324 1.89698 1.89192 1.90871 1.93183 1.95006 1.88300 1.89143 1.89717 1.90455 1.95400 1.95299 1.87682 1.87565 1.89667 1.92242 1.91424 2.00695 1.88929 1.86005 1.86661 1.91487 1.92198 2.00414 1.88862 1.86999 1.86010 2.13594 2.06608 2.08117 2.14296 2.08337 2.05685 2.06219 2.18381 2.03718 2.29263 2.00049 1.99007 2.08381 2.18196 2.01741 3.13683 3.15813 3.14051 3.14153 3.13066 -0.01098 -3.13657 0.00264 1.06422 -2.07976 -1.05728 2.08193 3.13873 -1.07243 1.06792 -1.03471 1.03731 -3.10552 1.03267 3.10469 -1.03814 1.05385 3.12622 -1.06262 -1.07386 0.99851 3.09284 -3.10963 -1.03726 1.05708 -3.12204 -1.04981 1.06714 -0.99648 1.07574 -3.09049 1.04006 3.11228 -1.05395 3.12760 -0.01556 1.06724 -2.07592 -1.09450 2.04552 -3.13858 -1.06304 1.07115 -1.02857 1.04697 -3.10202 1.03544 3.11097 -1.03802 1.02652 3.10417 -1.07505 -1.09200 0.98564 3.08961 -3.09784 -1.02019 1.08378 -3.12575 -1.04880 1.05055 -1.00719 1.06976 -3.11407 0.99784 3.07478 -1.10905 -0.01082 3.13082 3.13307 -0.00847 -3.13721 0.00362 0.00212 -3.14024 0.00612 -3.13552 -3.13397 0.00757 -3.14041 0.00045 -0.00029 3.14057 0.00460 -3.13708 -3.13623 0.00528 -0.00557 3.13610 3.13674 -0.00477 0.00675 -3.13729 -3.13493 0.00422 3.13957 -0.00092 0.00040 -3.14008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000027 0.008983 0.001470 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.978066e-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 1 1 2 3 4 4 4 4 5 5 5 5 6 6 7 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 19 8 42 20 21 6 9 10 11 7 12 13 14 8 15 8 16 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 40 17 41 18 19 43 20 21 1.4013 0.9877 1.1973 1.1977 1.551 1.5535 1.56 1.5602 1.556 1.5539 1.5653 1.5646 1.437 1.4058 1.4369 1.4064 1.105 1.1055 1.1055 1.1059 1.106 1.1008 1.106 1.1059 1.1008 1.1048 1.105 1.105 1.1046 1.1053 1.1067 1.1053 1.1046 1.1062 1.4258 1.089 1.4251 1.0937 1.4521 1.393 1.0994 1.4401 1.4368 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 8 6 6 6 9 9 10 7 7 7 12 12 13 4 4 8 5 5 8 1 1 6 4 4 4 22 22 23 4 4 4 25 25 26 4 4 4 28 28 29 5 5 5 31 31 32 5 5 5 34 34 35 5 5 5 37 37 38 6 6 17 7 7 17 15 15 16 17 17 19 18 18 20 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 42 9 10 11 10 11 11 12 13 14 13 14 14 8 15 15 8 16 16 6 7 7 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 17 41 41 16 18 18 19 43 43 20 21 21 110.9659 111.7533 110.1064 109.978 107.4312 107.3567 110.148 111.6438 110.8822 110.8146 106.0775 106.1522 111.085 122.1657 120.8579 116.9763 122.4279 121.001 116.571 115.7923 121.0749 123.1327 108.6246 112.5401 112.4413 107.3432 107.3372 108.3044 110.6817 109.3538 111.7146 107.9013 108.6864 108.3993 109.363 110.6868 111.732 107.8867 108.3681 108.6986 109.1213 111.9578 111.8971 107.5328 107.4686 108.6717 110.15 109.6802 114.9837 108.2487 106.5627 106.9596 109.7072 110.1283 114.8142 108.2102 107.145 106.5887 122.3758 118.3862 119.2379 122.7813 119.3667 117.8519 118.1607 125.1056 116.7337 131.3408 114.6302 114.0289 119.3975 125.0137 115.5887 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 A75 A76 2 3 2 20 21 20 19 19 19 43 1 43 -1 -1 -2 179.7464 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002 180.8952 180.1809 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 D94 D95 D96 D97 D98 D99 42 42 9 9 10 10 11 11 6 6 6 10 10 10 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 9 9 9 10 10 10 12 12 13 13 14 14 7 7 7 13 13 13 14 14 14 7 7 7 12 12 12 14 14 14 7 7 7 12 12 12 13 13 13 4 4 15 15 4 4 8 8 5 5 16 16 5 5 8 8 6 6 40 40 7 7 41 41 15 15 16 16 17 17 43 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 8 8 8 8 15 15 15 15 8 8 8 8 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 6 7 8 15 8 15 8 15 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 8 16 8 16 8 16 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 1 7 1 7 17 40 17 40 1 6 1 6 17 41 17 41 16 18 16 18 15 18 15 18 19 43 19 43 20 21 20 179.2143 -0.7893 -179.7317 0.1426 60.9583 -119.1674 -60.6001 119.2742 179.9209 -61.3639 61.2733 -59.2004 59.5149 -177.848 59.2491 177.9644 -59.3985 60.3568 179.0962 -60.9052 -61.5542 57.1853 177.1839 -178.1862 -59.4467 60.5519 -178.8758 -60.1456 61.1475 -57.0879 61.6424 -177.0646 59.5906 178.3209 -60.3861 179.2384 -0.8537 61.1862 -118.906 -62.6598 117.248 -179.8083 -60.8901 61.391 -58.9137 60.0045 -177.7145 59.3321 178.2502 -59.4687 58.8516 177.8962 -61.5444 -62.5335 56.5111 177.0705 -177.4573 -58.4127 62.1467 -178.9847 -59.9841 60.3115 -57.5917 61.4089 -178.2954 57.2856 176.2862 -63.4181 -0.6049 179.3988 179.5162 -0.4801 -179.7456 0.2099 0.135 -179.9095 0.3301 -179.6738 -179.5816 0.4145 -179.9145 0.0487 -0.0015 179.9617 0.2462 -179.7569 -179.709 0.2879 -0.3173 179.6855 179.7189 -0.2783 0.443 -179.6808 -179.5601 0.3162 179.8728 -0.0222 -0.0041 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.2053999999998 AuxInfo=1/0/N:9,10,11,12,13,14,18,15,16,20,21,17,19,6,7,8,4,5,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43ON1N1CCC3C3C3CCCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s15s16;s17;s18;s2s19;s3s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.015775 0.000000 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AuxInfo=1/0/N:9,10,11,12,13,14,18,15,16,20,21,17,19,6,7,8,4,5,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43ON1N1CCC3C3C3CCCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s15s16;s17;s18;s2s19;s3s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.196556 0.000000 7.120123 4.453577 0.000000 2.872890 8.254535 5.001942 0.000000 2.996763 8.339773 7.838064 5.237497 0.000000 2.404353 7.201048 4.716851 1.551005 3.959452 0.000000 2.471260 7.248900 6.310178 3.952450 1.556014 2.527195 0.000000 1.401334 7.797689 5.966960 2.616005 2.623700 1.436959 1.436914 0.000000 4.406289 7.823295 3.968416 1.553458 6.520019 2.569973 5.092751 3.928560 0.000000 2.986657 9.221632 5.986857 1.559973 5.582050 2.550026 4.510871 3.167165 2.509707 0.000000 2.989506 9.227018 6.010588 1.560214 5.566356 2.548224 4.498722 3.161597 2.508703 2.558217 0.000000 4.524499 7.946688 8.298335 6.516300 1.553873 5.095050 2.572795 3.932974 7.651106 6.949253 6.924237 0.000000 3.141523 9.320128 8.629626 5.597495 1.565274 4.535917 2.570521 3.196912 6.961209 6.065532 5.482765 2.492340 0.000000 3.160430 9.288009 8.612060 5.620220 1.564577 4.546926 2.568902 3.207706 6.982242 5.524213 6.081783 2.493003 2.580707 0.000000 3.678146 5.810393 3.560198 2.572642 4.416486 1.405776 2.860486 2.423577 2.857539 3.634826 3.633950 5.190447 5.186078 5.185734 0.000000 3.717878 5.865264 5.445385 4.402955 2.579445 2.851969 1.406430 2.418824 5.181736 5.156795 5.146062 2.863565 3.654133 3.640259 2.445767 0.000000 4.222367 4.976157 4.020353 3.901175 3.909960 2.481056 2.485847 2.822121 4.277654 4.838276 4.833870 4.282429 4.862468 4.850180 1.425796 1.425118 0.000000 5.672607 3.534168 3.624143 5.126342 5.022624 3.837164 3.769868 4.271572 5.176188 6.086535 6.085213 5.017770 6.012090 5.990791 2.554012 2.449805 1.452138 0.000000 6.713183 2.637433 2.634438 5.617994 6.381508 4.596694 5.054704 5.336502 5.270432 6.619191 6.625836 6.408756 7.329258 7.305416 3.194496 3.802120 2.592559 1.392979 0.000000 8.058002 1.197313 3.498972 7.057481 7.400572 6.015622 6.211762 6.664699 6.655522 8.037094 8.043507 7.171902 8.374219 8.344698 4.620175 4.862029 3.854444 2.446177 1.440129 0.000000 6.802892 3.508217 1.197717 5.115762 7.083770 4.464100 5.613537 5.525869 4.406567 6.133984 6.149943 7.375958 7.948487 7.928081 3.125456 4.577374 3.177745 2.510284 1.436800 2.434287 0.000000 4.991283 8.803170 4.724067 2.174991 7.388561 3.513493 6.031960 4.766003 1.104969 2.711059 2.710142 8.604033 7.728186 7.754780 3.955001 6.235715 5.378147 6.271979 6.299640 7.654641 5.329615 0.000000 4.876408 7.321845 3.429106 2.225271 6.733782 2.867186 5.263271 4.243040 1.105456 2.773344 3.502237 7.759739 7.398968 7.097624 2.821281 5.176061 4.148561 4.880829 4.841202 6.178552 3.909186 1.780795 0.000000 4.875400 7.328663 3.461636 2.224067 6.722952 2.865006 5.254610 4.238468 1.105488 3.502230 2.769567 7.742662 7.071174 7.408172 2.820798 5.167959 4.145180 4.880659 4.849467 6.186409 3.929486 1.780753 1.792138 0.000000 3.572335 8.797436 5.667748 2.207931 5.758505 2.805347 4.637954 3.484266 2.764558 1.105854 3.526327 7.001121 6.498144 5.585448 3.580957 5.099788 4.690798 5.815142 6.276979 7.642895 5.796830 3.085974 2.568369 3.800512 0.000000 3.855933 10.024356 6.457428 2.190993 6.612986 3.507115 5.573823 4.191917 2.707466 1.106045 2.784127 8.014883 6.976858 6.522007 4.533447 6.220674 5.822342 7.018662 7.427720 8.842059 6.780510 2.438029 3.060149 3.731948 1.788343 0.000000 2.307461 9.768817 6.865166 2.217181 5.026566 2.823253 4.215733 2.905956 3.491106 1.100779 2.826962 6.477464 5.428098 4.789478 4.091803 5.119641 5.107603 6.460584 7.180978 8.590333 6.876685 3.719408 3.809567 4.386922 1.792943 1.789870 0.000000 3.859538 10.028046 6.477821 2.191291 6.600605 3.505849 5.564495 4.188376 2.705490 2.785503 1.106001 7.993845 6.478755 7.000715 4.532181 6.211779 5.818213 7.016736 7.432501 8.846669 6.793546 2.435942 3.731181 3.054982 3.793437 2.553306 3.158946 0.000000 3.574641 8.806606 5.711165 2.208266 5.730219 2.801457 4.615708 3.473799 2.764161 3.526419 1.105930 6.956321 5.538013 6.500581 3.578636 5.079451 4.681796 5.811797 6.288485 7.653947 5.825777 3.086332 3.800013 2.564781 4.382863 3.793051 3.850545 1.788203 0.000000 2.312372 9.776264 6.887953 2.217662 5.010521 2.823221 4.204455 2.901576 3.490506 2.825980 1.100843 6.451871 4.744678 5.445876 4.092859 5.110796 5.105499 6.461537 7.189379 8.598681 6.893136 3.718076 4.387855 3.806600 3.850374 3.155219 2.649172 1.789535 1.793194 0.000000 5.131459 8.933821 9.401491 7.392761 2.181688 6.040891 3.521265 4.778196 8.610199 7.726612 7.700267 1.104791 2.692488 2.697235 6.247911 3.961871 5.383703 6.107666 7.495728 8.209884 8.479975 9.523036 8.753586 8.735706 7.815284 8.767563 7.140514 8.745186 7.768327 7.113056 0.000000 4.967277 7.462806 8.071356 6.702644 2.218058 5.242112 2.855974 4.227885 7.728989 7.361464 7.015601 1.105048 2.744809 3.486978 5.164958 2.819504 4.142080 4.708159 6.067477 6.740466 7.103221 8.715676 7.887023 7.661834 7.468144 8.412937 6.993925 8.113054 6.871948 6.617914 1.782487 0.000000 4.976654 7.443821 8.066417 6.720048 2.217266 5.253626 2.859011 4.236893 7.747509 7.062008 7.354194 1.105007 3.486043 2.740446 5.171438 2.814508 4.139969 4.698131 6.056325 6.723978 7.095811 8.736966 7.697869 7.886063 6.939270 8.158142 6.663482 8.412283 7.439052 6.985359 1.781721 1.795556 0.000000 3.685905 8.893705 8.362473 5.743588 2.204867 4.635464 2.807385 3.489680 6.978888 6.469766 5.521454 2.742686 1.104601 3.538987 5.104647 3.586212 4.697696 5.725796 6.999879 7.984094 7.653114 7.782566 7.469971 6.914441 6.940913 7.364832 5.973597 6.550063 5.354309 4.891564 3.067868 2.531405 3.777158 0.000000 4.029078 10.126531 9.685007 6.636737 2.199299 5.602073 3.525792 4.225371 8.033143 6.990487 6.488261 2.684060 1.105257 2.806128 6.247855 4.546308 5.839695 6.916611 8.266129 9.237395 8.963773 8.777391 8.457141 8.169843 7.405680 7.883577 6.261776 7.443997 6.573836 5.676110 2.410075 3.027691 3.709823 1.790628 0.000000 2.519846 9.891892 8.699179 5.100421 2.266771 4.304878 2.902493 3.003562 6.545155 5.489954 4.786585 3.506274 1.106724 2.916507 5.209645 4.163300 5.188555 6.472008 7.716946 8.875307 8.153170 7.192859 7.091910 6.723167 6.067569 6.301039 4.779888 5.701324 4.940537 3.920852 3.720943 3.799181 4.413892 1.772557 1.777653 0.000000 4.033040 10.107507 9.672469 6.649331 2.199077 5.607455 3.525047 4.228751 8.046627 6.519613 6.991108 2.694547 2.797351 1.105315 6.248124 4.540482 5.833894 6.905418 8.252104 9.219833 8.950477 8.794460 8.192719 8.458639 6.615950 7.475905 5.708503 7.890870 7.392785 6.261178 2.425689 3.720742 3.035889 3.801509 2.568395 3.216111 0.000000 3.729335 8.840613 8.345426 5.800106 2.203953 4.670770 2.814240 3.522028 7.033341 5.607265 6.516978 2.733433 3.538451 1.104574 5.118697 3.568765 4.686161 5.694985 6.965897 7.937339 7.628809 7.846961 6.974983 7.506815 5.448470 6.640414 4.981092 7.423989 6.968231 6.021032 3.059835 3.767883 2.515606 4.379634 3.802071 3.941181 1.790217 0.000000 2.536871 9.841738 8.660782 5.112468 2.263648 4.301008 2.888301 3.001766 6.552874 4.809264 5.511332 3.505476 2.923484 1.106150 5.191391 4.135672 5.158991 6.433439 7.674186 8.827351 8.112435 7.208403 6.727864 7.092936 4.957142 5.729630 3.950550 6.330616 6.079814 4.808482 3.729397 4.413091 3.789903 3.941341 3.242972 2.829605 1.779365 1.772375 0.000000 4.549130 5.551815 2.573319 2.744565 5.505495 2.148931 3.949511 3.412375 2.395377 3.854366 3.857080 6.241417 6.239029 6.239790 1.089047 3.433382 2.176182 2.802932 2.935534 4.360622 2.399908 3.478264 2.185554 2.190710 3.724526 4.574334 4.551510 4.575620 3.729213 4.555436 7.311363 6.163818 6.171419 6.105017 7.312305 6.211963 7.313544 6.121584 6.194341 0.000000 4.623334 5.626703 6.041409 5.496248 2.770478 3.945326 2.164007 3.419791 6.231455 6.217717 6.204643 2.419981 3.887581 3.866189 3.428276 1.093707 2.164147 2.610259 3.995768 4.778299 5.037972 7.299390 6.172317 6.162587 6.107212 7.292481 6.134941 7.281319 6.082589 6.123643 3.500222 2.210525 2.193257 3.747084 4.598963 4.628419 4.589895 3.709942 4.596758 4.325703 0.000000 0.987735 9.641566 7.924143 3.858891 2.478201 3.251990 2.515448 1.982393 5.386416 3.886828 3.877853 4.028646 2.458879 2.491027 4.401203 3.903579 4.694255 6.110672 7.265098 8.544988 7.508170 5.977194 5.827690 5.821184 4.403048 4.733205 3.076991 4.727351 4.387506 3.066329 4.464285 4.574240 4.585786 3.220061 3.198521 1.810521 3.210075 3.274570 1.856157 5.354899 4.641809 0.000000 6.171214 3.388421 4.611787 6.035138 4.957522 4.636678 3.972440 4.789935 6.219368 6.938138 6.932363 4.614500 5.989785 5.964424 3.484963 2.566013 2.155924 1.099378 2.096711 2.559847 3.443634 7.321264 5.939803 5.935784 6.659870 7.922271 7.194620 7.916567 6.648343 7.191235 5.650424 4.218189 4.202301 5.672355 6.776651 6.618276 6.763921 5.630069 6.577855 3.874058 2.243658 6.456393 0.000000 0.3650911 0.2155858 0.1445413 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 248 248 248 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 73660 LenC2= 12879 LenP2D= 40865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.34D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 247 247 247 247 248 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -882.079944699608 -882.241598098092 -0.161653398484 -882.317245286641 -0.075647188549 -881.511149539741 0.806095746900 -882.460369984814 -0.949220445073 -882.528987392251 -0.068617407437 -882.540165113238 -0.011177720987 -882.540567123779 -0.000402010541 -882.540607516481 -0.000040392702 -882.540621228942 -0.000013712461 -882.540488326654 0.000132902288 -882.540488506325 -0.000000179671 -882.540489028038 -0.000000521713 -882.540489308231 -0.000000280193 -882.540489421229 -0.000000112997 -882.540489423360 -0.000000002131 -882.540489424779 -0.000000001418 -882.540489424827 -0.000000000049 -882.540489424864 -0.000000000037 -882.540489425 19 8.793682170299e+02 -5.330084293695e+03 1.928847153875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.09042749e+00 3.26215131e-01 1.43651746e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 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 1 1 1 -0.029127924 -0.018747187 -0.005229864 0.071519920 0.001521010 0.026619433 -0.012148661 -0.003150558 -0.074862008 -0.003236182 -0.008994100 -0.003660225 -0.021002172 0.039781803 -0.007572935 -0.024911928 -0.061679888 -0.002966523 -0.001581467 0.016908910 -0.004179064 0.032480216 0.019808771 0.007210978 -0.006976950 -0.011461412 -0.004203469 0.002500429 -0.004578496 -0.009541818 0.000503239 0.004694327 0.009203331 -0.000804903 0.001068675 0.001822522 0.008001983 -0.003493175 0.001517755 0.001128553 0.005269503 -0.005593314 0.025408392 0.013004354 0.004850291 0.007651984 -0.000113651 0.006259148 0.002284665 0.003771694 -0.006952762 -0.002890114 0.002043136 0.017016139 0.002396362 -0.001586078 0.001728267 -0.056864091 -0.001043927 -0.027311307 0.013097931 0.003252913 0.062298502 -0.005183275 -0.003684120 -0.001087771 0.005133521 0.002305090 -0.002220137 0.003484204 0.002232148 0.004506950 0.004652043 0.000887667 -0.004635985 -0.000602483 -0.007361837 0.000569328 -0.002069537 0.006718451 0.003361568 0.000293815 -0.006108867 -0.002049040 0.002215463 -0.000604265 0.007611172 -0.003123973 0.004955522 -0.003664013 -0.005618241 0.002456115 -0.000608261 0.005956988 -0.000561406 0.004196981 0.003014617 -0.002526261 -0.003976735 0.004653541 0.000680560 0.004796879 -0.003124207 0.004395912 -0.002667143 -0.005667153 -0.004835816 0.003407207 0.004099753 0.008442610 0.000426156 -0.001441204 -0.004949229 -0.002757149 -0.002435938 -0.004378043 -0.000524280 -0.003655056 -0.007621927 -0.001090021 -0.000689359 0.006320534 -0.002023626 -0.016205616 0.006524998 0.005744474 0.008882817 0.000435542 0.006230368 0.074862008 0.015893936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.599239701601 -882.599262327136 -0.000022625535 -882.599262382274 -0.000000055138 -882.599262546265 -0.000000163991 -882.599262659557 -0.000000113292 -882.599262667047 -0.000000007490 -882.599262667790 -0.000000000743 -882.599262667878 -0.000000000088 -882.599262667899 -0.000000000021 -882.599262668 9 8.778859050101e+02 -5.263167359466e+03 1.895989002130e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916605. IVT= 215740 IEndB= 215740 NGot= 2818572288 MDV= 2293946244 LenX= 2293946244 LenY= 2293881287 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= 32385 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.818331 -14.028706 -14.022894 -9.995778 -9.984223 -9.964937 -9.961035 -9.958922 -9.956942 -9.941640 -9.940403 -9.933623 -9.931609 -9.927047 -9.922552 -9.915865 -9.914971 -9.909664 -9.881658 -9.879538 -9.879293 -1.000944 -0.853679 -0.841435 -0.812827 -0.778689 -0.769250 -0.741454 -0.702686 -0.686299 -0.649027 -0.644949 -0.633805 -0.613596 -0.612689 -0.586070 -0.571902 -0.545075 -0.532280 -0.507773 -0.489337 -0.473201 -0.446950 -0.429229 -0.422975 -0.419289 -0.411932 -0.399078 -0.397744 -0.387234 -0.384729 -0.376248 -0.371439 -0.364254 -0.362153 -0.352081 -0.348279 -0.344036 -0.335557 -0.329056 -0.327489 -0.323958 -0.321740 -0.318560 -0.313467 -0.312546 -0.311791 -0.311278 -0.303802 -0.298460 -0.292279 -0.287211 -0.276382 -0.262759 -0.241892 -0.211735 -0.122273 -0.056149 -0.047137 -0.030200 -0.009728 -0.001224 0.011490 0.063016 0.066018 0.067586 0.078925 0.082272 0.089059 0.091654 0.092701 0.100468 0.101902 0.116403 0.117314 0.120093 0.125774 0.127763 0.137087 0.137385 0.141707 0.147315 0.154875 0.162954 0.163612 0.169509 0.173976 0.178299 0.179819 0.185181 0.193441 0.201326 0.204619 0.205155 0.210583 0.212535 0.225810 0.229984 0.231488 0.235833 0.247790 0.251073 0.259100 0.259969 0.267021 0.270341 0.274414 0.285657 0.287729 0.289810 0.294406 0.296642 0.299834 0.309815 0.322910 0.325766 0.337086 0.338635 0.342905 0.353415 0.354047 0.355641 0.358288 0.360070 0.369340 0.379157 0.383908 0.390221 0.395371 0.397182 0.398626 0.405279 0.417503 0.425447 0.433430 0.435822 0.443264 0.459072 0.465886 0.468290 0.490662 0.492274 0.493584 0.503262 0.522984 0.524577 0.536680 0.548457 0.572382 0.573652 0.578577 0.592138 0.600861 0.610671 0.614578 0.623042 0.625955 0.645196 0.652872 0.670493 0.685776 0.697908 0.738030 0.761917 0.772983 0.796728 0.812648 0.831849 0.840675 0.854580 0.902043 0.914004 0.933274 0.953277 0.963330 0.973463 0.986743 1.002190 1.012937 1.025795 1.038272 1.046680 1.062035 1.066940 1.077677 1.083629 1.088494 1.089430 1.108849 1.120526 1.130061 1.132449 1.152184 1.158355 1.162873 1.172806 1.186587 1.186879 1.208420 1.222647 1.242627 1.254858 1.268819 1.269396 1.285646 1.321362 1.348792 1.356296 1.373347 1.395003 1.494405 1.522256 1.755949 22.297704 22.451737 22.537268 22.564782 22.585106 22.600096 22.614042 22.622340 22.632231 22.638242 22.640371 22.655825 22.680934 22.704525 22.710037 22.735783 22.755866 22.816841 31.468435 31.491097 41.522274 29.115488 22.047778 22.048204 15.954736 15.955815 15.946966 15.953732 15.947707 15.960819 15.953955 15.953068 15.953824 15.952224 15.960563 15.951576 15.956417 15.956412 15.955823 15.955810 15.956316 15.956332 2.565958 2.136603 2.245478 1.538096 1.522911 1.504094 1.457105 1.678721 1.563685 1.332023 1.336291 1.595197 1.332689 1.421441 1.479113 1.590701 1.426504 1.617142 1.534721 1.455258 1.296699 1.262766 1.311827 0.966053 1.158376 1.178829 1.113081 1.267302 1.011186 1.213578 1.077811 1.371831 1.133788 1.145279 1.221089 1.058845 1.835151 1.045033 1.236558 1.357923 1.355307 1.211399 1.790316 1.484943 1.191305 1.745302 1.422453 1.611334 1.661405 1.227881 1.444584 1.462602 1.489240 1.231126 1.623456 1.590815 1.482156 1.840317 1.694631 1.875370 1.968295 1.579215 1.402558 1.394674 1.680469 1.200577 1.072220 1.245351 1.206709 1.688031 1.439410 1.391718 1.228951 1.071304 1.386404 1.193365 1.155567 1.147151 1.004279 1.403023 0.930875 1.449859 1.177847 1.008488 1.443752 0.847004 1.330587 1.273822 1.406616 1.643228 1.448680 1.481329 1.619734 1.296036 1.657864 1.491317 1.273443 1.722606 1.449254 1.490706 1.536423 1.499123 1.416909 1.108512 1.770432 1.196381 1.673387 1.467065 1.881040 1.226887 1.169836 1.357438 1.493176 1.903101 1.155018 1.795694 1.631020 1.900844 1.937334 1.828092 2.173750 1.347734 1.816991 1.870432 1.056502 2.139977 2.375284 1.759340 1.133364 1.834364 2.117608 1.767207 2.405351 2.258099 2.025899 1.913832 1.910604 1.745011 2.319761 2.099988 1.680058 2.301525 2.111575 1.740982 1.867173 1.978336 2.009264 1.888701 2.865735 1.804085 2.182247 2.124212 1.849573 2.625549 1.824312 1.832744 2.607471 2.074662 2.152066 2.190041 1.947784 2.057780 2.663178 2.735030 2.666066 2.512552 3.312471 3.591856 3.653817 2.936017 2.688312 3.161798 3.027847 3.177101 3.061937 2.986712 3.106335 2.941192 2.825313 2.752668 2.840792 2.635680 3.006845 3.230095 2.866917 2.683809 2.799843 2.612281 2.802642 2.633978 2.877339 2.717215 2.818654 2.617757 3.028636 2.826200 2.646560 2.857261 2.589224 2.992949 3.056130 2.596830 3.033700 2.880103 3.512243 3.047566 3.283193 3.804147 3.384870 3.032381 3.099611 5.108340 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0.36039 0.78733 0.94587 0.79603 0.25444 0.13640 0.20815 0.51122 0.26695 0.51100 0.26513 0.51104 0.26606 0.51089 0.27479 0.51112 0.27899 0.51016 0.23417 0.51114 0.27869 0.51089 0.27492 0.51021 0.23502 0.51105 0.26078 0.51118 0.26439 0.51134 0.26499 0.50890 0.25179 0.51001 0.26576 0.51611 0.28294 0.51003 0.26657 0.50901 0.25283 0.51559 0.28116 0.51533 0.20480 0.51810 0.22260 0.48047 0.17632 0.51377 0.23193 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 43 O 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 H H H -0.399272 -0.003727 -0.019025 0.139254 0.070287 0.351111 0.405048 -0.110658 -0.736984 -0.727207 -0.727250 -0.746695 -0.692065 -0.691047 -0.537540 -0.674967 0.579421 -0.396075 0.267217 -0.258662 -0.261035 0.221827 0.223874 0.222902 0.214320 0.209888 0.255669 0.210170 0.214197 0.254771 0.228171 0.224428 0.223668 0.239308 0.224235 0.200949 0.223407 0.238161 0.203242 0.279868 0.259296 0.343216 0.254306 0.00000 -3.26495611e+00 2.01163793e+00 2.16480622e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.2987 5.1131 0.0550 9.7476 -159.2514 -123.8252 -127.8967 -0.5770 -1.6329 0.5128 -22.2603 13.1659 9.0944 -0.5770 -1.6329 0.5128 -242.0153 117.2147 -27.5753 -47.0306 51.4687 -18.4778 17.5655 20.4449 -7.6537 -2.4425 -7433.0620 -3970.7240 -510.7078 167.7620 -132.6188 477.8662 -57.4655 -56.7992 -65.1906 -1680.5996 -1069.0958 -746.4520 -25.9584 -17.6387 105.9389 0 -882.5992627 6.828E-9 3.935E-5 -16.5499981,9.7885057,6.7614924,-0.428991,-1.2140468,0.3812892 C01 [X(C18H22N2O1)] -3.2649561 2.0116379 0.0216481 @ -0.000119164 -0.000034981 0.000005964 -0.000010174 0.000026872 -0.000108111 0.000041015 0.000016078 -0.000017855 0.000031475 -0.000016425 0.000000199 -0.000032522 0.000052993 0.000016959 -0.000088258 -0.000018787 -0.000021244 0.000022580 -0.000012645 -0.000002212 0.000127871 -0.000009496 0.000022356 0.000015741 0.000022615 0.000004664 -0.000019807 0.000008618 -0.000029698 -0.000004510 0.000018416 0.000008672 -0.000032915 -0.000027056 0.000001507 -0.000008480 -0.000043523 0.000046714 0.000035235 0.000007946 0.000058430 0.000019095 0.000011140 -0.000017535 -0.000005937 0.000028482 0.000027106 -0.000026684 -0.000032554 0.000014765 -0.000005644 0.000045612 0.000027882 0.000144746 0.000026777 -0.000134243 -0.000035792 -0.000040887 0.000239097 -0.000048854 -0.000044936 0.000034274 0.000001558 0.000009207 -0.000012160 0.000014251 -0.000004960 -0.000023997 0.000029412 0.000016315 -0.000002402 0.000010492 0.000002543 -0.000011290 0.000012940 0.000004150 -0.000000950 0.000001731 0.000010016 -0.000009204 0.000003118 -0.000009441 -0.000018355 0.000000057 -0.000000914 -0.000008485 -0.000006251 0.000004038 -0.000008311 -0.000010697 -0.000002176 0.000006257 -0.000009737 0.000015893 0.000017916 0.000006704 -0.000009731 0.000008803 -0.000000442 0.000008070 -0.000010469 -0.000003781 -0.000000548 0.000003807 0.000008975 0.000016228 -0.000009563 -0.000019183 0.000003623 -0.000001501 0.000000233 -0.000005895 -0.000000032 -0.000009093 -0.000020049 -0.000041282 -0.000031455 -0.000001330 0.000012802 0.000003146 -0.000005520 -0.000018507 0.000023442 -0.000016140 -0.000031088 -0.000024437 0.000002361 -0.000019680 260.2053999999998 AuxInfo=1/0/N:9,10,11,12,13,14,18,15,16,20,21,17,19,6,7,8,4,5,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43ON1N1CCC3C3C3CCCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s15s16;s17;s18;s2s19;s3s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000005614 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,18,15,16,20,21,17,19,6,7,8,4,5,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43ON1N1CCC3C3C3CCCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s15s16;s17;s18;s2s19;s3s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4651.inp" -scrdir="/scratch/" chk=000005614-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005614 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 16 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 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 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 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 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| 0.000282 0.000080 0.095173 0.026114 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.321164e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1606.6931889473 254 592 254 76 76 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 43 43 43 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 0 260.2053999999998 AuxInfo=1/0/N:9,10,11,12,13,14,18,15,16,20,21,17,19,6,7,8,4,5,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43ON1N1CCC3C3C3CCCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s15s16;s17;s18;s2s19;s3s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.196557 0.000000 7.120123 4.453577 0.000000 2.872891 8.254536 5.001942 0.000000 2.996763 8.339773 7.838064 5.237497 0.000000 2.404353 7.201048 4.716851 1.551005 3.959452 0.000000 2.471261 7.248900 6.310178 3.952450 1.556013 2.527196 0.000000 1.401334 7.797689 5.966959 2.616005 2.623700 1.436959 1.436914 0.000000 4.406289 7.823296 3.968416 1.553457 6.520019 2.569973 5.092751 3.928559 0.000000 2.986657 9.221632 5.986857 1.559973 5.582049 2.550025 4.510871 3.167164 2.509707 0.000000 2.989506 9.227018 6.010588 1.560214 5.566356 2.548223 4.498722 3.161597 2.508703 2.558216 0.000000 4.524499 7.946688 8.298334 6.516301 1.553873 5.095050 2.572795 3.932974 7.651106 6.949253 6.924237 0.000000 3.141523 9.320129 8.629625 5.597495 1.565274 4.535917 2.570522 3.196912 6.961209 6.065531 5.482765 2.492341 0.000000 3.160430 9.288009 8.612059 5.620221 1.564577 4.546926 2.568902 3.207706 6.982242 5.524212 6.081783 2.493004 2.580707 0.000000 3.678146 5.810394 3.560197 2.572641 4.416486 1.405775 2.860486 2.423577 2.857539 3.634825 3.633950 5.190448 5.186079 5.185734 0.000000 3.717879 5.865264 5.445385 4.402956 2.579445 2.851970 1.406430 2.418825 5.181737 5.156795 5.146063 2.863565 3.654133 3.640259 2.445767 0.000000 4.222367 4.976157 4.020352 3.901176 3.909960 2.481056 2.485847 2.822121 4.277654 4.838276 4.833870 4.282430 4.862469 4.850180 1.425796 1.425119 0.000000 5.672608 3.534168 3.624143 5.126343 5.022624 3.837164 3.769868 4.271572 5.176188 6.086535 6.085213 5.017770 6.012090 5.990791 2.554012 2.449805 1.452138 0.000000 6.713182 2.637434 2.634438 5.617994 6.381507 4.596694 5.054703 5.336502 5.270432 6.619190 6.625836 6.408755 7.329257 7.305415 3.194496 3.802120 2.592558 1.392979 0.000000 8.058001 1.197314 3.498971 7.057481 7.400572 6.015622 6.211761 6.664698 6.655521 8.037093 8.043506 7.171901 8.374219 8.344698 4.620175 4.862028 3.854443 2.446176 1.440128 0.000000 6.802891 3.508217 1.197717 5.115762 7.083769 4.464099 5.613536 5.525868 4.406567 6.133983 6.149942 7.375957 7.948487 7.928080 3.125456 4.577374 3.177744 2.510283 1.436801 2.434287 0.000000 4.991282 8.803171 4.724067 2.174990 7.388560 3.513492 6.031959 4.766002 1.104969 2.711058 2.710141 8.604033 7.728185 7.754779 3.955000 6.235716 5.378147 6.271979 6.299640 7.654640 5.329615 0.000000 4.876408 7.321846 3.429106 2.225270 6.733782 2.867185 5.263271 4.243039 1.105455 2.773344 3.502236 7.759740 7.398968 7.097624 2.821281 5.176061 4.148561 4.880829 4.841202 6.178552 3.909186 1.780795 0.000000 4.875400 7.328663 3.461636 2.224067 6.722951 2.865005 5.254610 4.238468 1.105489 3.502230 2.769566 7.742661 7.071174 7.408172 2.820797 5.167959 4.145180 4.880659 4.849467 6.186409 3.929486 1.780754 1.792138 0.000000 3.572335 8.797436 5.667747 2.207930 5.758505 2.805347 4.637955 3.484266 2.764558 1.105854 3.526327 7.001121 6.498144 5.585448 3.580957 5.099789 4.690798 5.815142 6.276979 7.642895 5.796830 3.085973 2.568369 3.800512 0.000000 3.855933 10.024356 6.457427 2.190993 6.612986 3.507114 5.573823 4.191917 2.707465 1.106046 2.784127 8.014883 6.976858 6.522007 4.533446 6.220674 5.822342 7.018662 7.427720 8.842059 6.780509 2.438029 3.060148 3.731948 1.788342 0.000000 2.307462 9.768818 6.865166 2.217181 5.026565 2.823253 4.215733 2.905956 3.491106 1.100779 2.826962 6.477464 5.428098 4.789478 4.091802 5.119642 5.107603 6.460584 7.180978 8.590333 6.876685 3.719407 3.809567 4.386922 1.792942 1.789870 0.000000 3.859538 10.028047 6.477821 2.191292 6.600604 3.505849 5.564495 4.188376 2.705490 2.785503 1.106001 7.993845 6.478755 7.000715 4.532181 6.211780 5.818214 7.016736 7.432501 8.846669 6.793545 2.435942 3.731181 3.054982 3.793437 2.553307 3.158947 0.000000 3.574641 8.806606 5.711164 2.208266 5.730218 2.801456 4.615707 3.473799 2.764161 3.526418 1.105930 6.956321 5.538013 6.500580 3.578635 5.079451 4.681795 5.811796 6.288485 7.653946 5.825776 3.086331 3.800012 2.564780 4.382862 3.793051 3.850546 1.788203 0.000000 2.312371 9.776264 6.887952 2.217662 5.010521 2.823220 4.204455 2.901575 3.490505 2.825979 1.100844 6.451871 4.744678 5.445876 4.092859 5.110796 5.105499 6.461537 7.189378 8.598680 6.893135 3.718075 4.387854 3.806599 3.850373 3.155218 2.649172 1.789534 1.793194 0.000000 5.131459 8.933822 9.401491 7.392761 2.181688 6.040891 3.521265 4.778196 8.610199 7.726611 7.700267 1.104792 2.692488 2.697235 6.247912 3.961870 5.383704 6.107666 7.495728 8.209884 8.479975 9.523036 8.753586 8.735706 7.815283 8.767563 7.140514 8.745186 7.768326 7.113055 0.000000 4.967277 7.462806 8.071356 6.702645 2.218058 5.242113 2.855973 4.227885 7.728989 7.361464 7.015601 1.105047 2.744809 3.486978 5.164958 2.819504 4.142081 4.708160 6.067477 6.740466 7.103221 8.715675 7.887023 7.661833 7.468144 8.412936 6.993925 8.113054 6.871947 6.617913 1.782487 0.000000 4.976655 7.443821 8.066417 6.720048 2.217266 5.253627 2.859012 4.236894 7.747510 7.062008 7.354195 1.105007 3.486045 2.740446 5.171439 2.814508 4.139970 4.698132 6.056324 6.723978 7.095810 8.736966 7.697869 7.886063 6.939271 8.158142 6.663482 8.412284 7.439052 6.985359 1.781722 1.795556 0.000000 3.685906 8.893706 8.362474 5.743589 2.204868 4.635465 2.807386 3.489681 6.978888 6.469766 5.521455 2.742687 1.104601 3.538988 5.104648 3.586212 4.697697 5.725796 6.999879 7.984094 7.653114 7.782566 7.469972 6.914441 6.940914 7.364833 5.973598 6.550063 5.354309 4.891564 3.067867 2.531405 3.777159 0.000000 4.029078 10.126532 9.685007 6.636738 2.199300 5.602073 3.525792 4.225372 8.033143 6.990486 6.488261 2.684061 1.105257 2.806129 6.247856 4.546308 5.839696 6.916611 8.266128 9.237395 8.963772 8.777390 8.457141 8.169842 7.405680 7.883578 6.261776 7.443997 6.573835 5.676110 2.410075 3.027691 3.709824 1.790628 0.000000 2.519846 9.891892 8.699179 5.100422 2.266771 4.304878 2.902493 3.003562 6.545154 5.489954 4.786585 3.506275 1.106724 2.916508 5.209645 4.163300 5.188555 6.472008 7.716945 8.875306 8.153169 7.192859 7.091910 6.723167 6.067569 6.301039 4.779888 5.701324 4.940536 3.920852 3.720943 3.799181 4.413893 1.772556 1.777653 0.000000 4.033041 10.107507 9.672469 6.649331 2.199078 5.607455 3.525047 4.228751 8.046627 6.519613 6.991109 2.694547 2.797352 1.105316 6.248124 4.540482 5.833894 6.905418 8.252103 9.219832 8.950477 8.794459 8.192719 8.458639 6.615950 7.475905 5.708503 7.890870 7.392785 6.261179 2.425689 3.720742 3.035889 3.801509 2.568395 3.216112 0.000000 3.729336 8.840614 8.345425 5.800106 2.203953 4.670770 2.814240 3.522028 7.033341 5.607264 6.516978 2.733434 3.538451 1.104574 5.118696 3.568766 4.686161 5.694985 6.965896 7.937339 7.628809 7.846960 6.974983 7.506815 5.448469 6.640414 4.981092 7.423988 6.968230 6.021031 3.059835 3.767883 2.515607 4.379634 3.802072 3.941181 1.790217 0.000000 2.536871 9.841738 8.660781 5.112468 2.263648 4.301008 2.888301 3.001766 6.552873 4.809263 5.511332 3.505476 2.923484 1.106150 5.191390 4.135672 5.158991 6.433438 7.674185 8.827350 8.112434 7.208402 6.727863 7.092936 4.957142 5.729630 3.950550 6.330615 6.079814 4.808482 3.729396 4.413090 3.789903 3.941341 3.242972 2.829606 1.779365 1.772375 0.000000 4.549130 5.551815 2.573319 2.744565 5.505495 2.148931 3.949511 3.412375 2.395377 3.854366 3.857080 6.241417 6.239030 6.239790 1.089048 3.433383 2.176182 2.802932 2.935533 4.360621 2.399907 3.478264 2.185554 2.190710 3.724527 4.574335 4.551510 4.575620 3.729212 4.555435 7.311363 6.163818 6.171419 6.105018 7.312305 6.211963 7.313545 6.121584 6.194341 0.000000 4.623335 5.626703 6.041408 5.496248 2.770478 3.945327 2.164007 3.419792 6.231456 6.217717 6.204643 2.419981 3.887581 3.866189 3.428277 1.093707 2.164148 2.610259 3.995767 4.778298 5.037971 7.299390 6.172317 6.162586 6.107212 7.292481 6.134941 7.281319 6.082588 6.123643 3.500223 2.210525 2.193257 3.747084 4.598964 4.628419 4.589895 3.709942 4.596758 4.325703 0.000000 0.987734 9.641566 7.924142 3.858890 2.478201 3.251990 2.515448 1.982393 5.386416 3.886827 3.877853 4.028647 2.458878 2.491027 4.401203 3.903579 4.694255 6.110672 7.265097 8.544987 7.508169 5.977193 5.827690 5.821183 4.403048 4.733205 3.076991 4.727351 4.387506 3.066329 4.464285 4.574240 4.585787 3.220061 3.198521 1.810521 3.210076 3.274570 1.856158 5.354898 4.641810 0.000000 6.171214 3.388422 4.611787 6.035138 4.957521 4.636678 3.972440 4.789934 6.219369 6.938137 6.932363 4.614499 5.989785 5.964424 3.484963 2.566013 2.155924 1.099378 2.096711 2.559847 3.443634 7.321264 5.939804 5.935784 6.659870 7.922271 7.194620 7.916567 6.648342 7.191235 5.650423 4.218188 4.202301 5.672356 6.776651 6.618275 6.763920 5.630069 6.577854 3.874058 2.243658 6.456393 0.000000 C18H22N2O 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 0 260.2053999999998 AuxInfo=1/0/N:9,10,11,12,13,14,18,15,16,20,21,17,19,6,7,8,4,5,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(14,15)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.2,11.2,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:43ON1N1CCC3C3C3CCCCCCC3C3C3C3C3C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s1s6s7;s4;s4;s4;s5;s5;s5;s6;s7;s15s16;s17;s18;s2s19;s3s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s1;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3650911 0.2155858 0.1445413 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= 14535 NPrTT= 73660 LenC2= 12879 LenP2D= 40865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.34D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 246 247 247 247 248 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -882.182892440494 -882.326866860553 -0.143974420059 -882.352411100086 -0.025544239533 -881.731426591632 0.620984508454 -882.543982448412 -0.812555856780 -882.595405231222 -0.051422782811 -882.599008644706 -0.003603413484 -882.599324848900 -0.000316204194 -882.599360805145 -0.000035956245 -882.599382395536 -0.000021590391 -882.599187793058 0.000194602479 -882.599186940534 0.000000852524 -882.599188361705 -0.000001421171 -882.599188357026 0.000000004680 -882.599188557411 -0.000000200385 -882.599188562804 -0.000000005393 -882.599188563892 -0.000000001088 -882.599188563995 -0.000000000103 -882.599188564029 -0.000000000035 -882.599188564 19 8.778862300201e+02 -5.263167743715e+03 1.895989136183e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532917029. IVT= 216164 IEndB= 216164 NGot= 2818572288 MDV= 2293945820 LenX= 2293945820 LenY= 2293880863 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= 32385 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 2818571600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713454. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 1.43D+03 3.44D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 4.29D+02 4.68D+00. 129 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 2.98D+00 2.57D-01. 129 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 2.26D-03 5.44D-03. 73 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 2.99D-07 5.60D-05. 11 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 2.83D-11 5.17D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 4.99D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 602 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.061 -16.628 241.422 0.048 0.297 129.363 756.101 -59.005 454.805 -0.392 1.300 206.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3385.700S 2017-04-14T02:39:33.000+02:00 -18.81833 -14.02870 -14.02289 -9.99578 -9.98422 -9.96493 -9.96104 -9.95892 -9.95693 -9.94162 -9.94040 -9.93363 -9.93160 -9.92704 -9.92255 -9.91587 -9.91497 -9.90967 -9.88165 -9.87953 -9.87929 -1.00094 -0.85368 -0.84143 -0.81282 -0.77869 -0.76925 -0.74145 -0.70269 -0.68630 -0.64903 -0.64495 -0.63381 -0.61359 -0.61269 -0.58607 -0.57190 -0.54507 -0.53228 -0.50777 -0.48934 -0.47320 -0.44695 -0.42923 -0.42298 -0.41929 -0.41193 -0.39908 -0.39774 -0.38722 -0.38473 -0.37625 -0.37144 -0.36426 -0.36215 -0.35208 -0.34828 -0.34403 -0.33555 -0.32905 -0.32749 -0.32396 -0.32174 -0.31856 -0.31347 -0.31254 -0.31179 -0.31128 -0.30380 -0.29846 -0.29228 -0.28721 -0.27638 -0.26276 -0.24189 -0.21174 -0.12228 -0.05615 -0.04714 -0.03020 -0.00973 -0.00122 0.01149 0.06302 0.06602 0.06759 0.07893 0.08227 0.08907 0.09165 0.09270 0.10045 0.10188 0.11641 0.11731 0.12009 0.12578 0.12775 0.13709 0.13737 0.14170 0.14732 0.15487 0.16295 0.16362 0.16950 0.17398 0.17830 0.17980 0.18518 0.19345 0.20133 0.20461 0.20515 0.21057 0.21253 0.22579 0.22998 0.23149 0.23583 0.24778 0.25105 0.25908 0.25995 0.26700 0.27033 0.27442 0.28564 0.28769 0.28979 0.29441 0.29664 0.29984 0.30983 0.32292 0.32578 0.33708 0.33862 0.34291 0.35344 0.35406 0.35566 0.35831 0.36007 0.36937 0.37916 0.38389 0.39022 0.39538 0.39718 0.39864 0.40531 0.41751 0.42545 0.43345 0.43583 0.44326 0.45905 0.46587 0.46832 0.49067 0.49227 0.49359 0.50326 0.52298 0.52460 0.53669 0.54840 0.57231 0.57364 0.57856 0.59212 0.60090 0.61068 0.61459 0.62308 0.62595 0.64518 0.65287 0.67049 0.68581 0.69792 0.73805 0.76183 0.77299 0.79675 0.81262 0.83183 0.84067 0.85456 0.90204 0.91401 0.93326 0.95328 0.96334 0.97346 0.98674 1.00218 1.01296 1.02580 1.03826 1.04669 1.06203 1.06693 1.07769 1.08363 1.08849 1.08942 1.10885 1.12052 1.13005 1.13244 1.15217 1.15837 1.16288 1.17276 1.18659 1.18688 1.20839 1.22264 1.24265 1.25488 1.26880 1.26938 1.28566 1.32136 1.34875 1.35630 1.37336 1.39500 1.49441 1.52226 1.75585 22.29771 22.45174 22.53727 22.56478 22.58511 22.60009 22.61404 22.62234 22.63224 22.63824 22.64037 22.65583 22.68094 22.70453 22.71004 22.73578 22.75587 22.81684 31.46844 31.49110 41.52227 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 43 O 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 H H H -0.399234 -0.003741 -0.019077 0.139485 0.070328 0.351074 0.405394 -0.110943 -0.737020 -0.727163 -0.727264 -0.746667 -0.692203 -0.691104 -0.537417 -0.675097 0.579277 -0.396069 0.267169 -0.258640 -0.260929 0.221821 0.223868 0.222891 0.214304 0.209881 0.255688 0.210160 0.214181 0.254807 0.228153 0.224421 0.223646 0.239308 0.224233 0.200987 0.223396 0.238148 0.203238 0.279864 0.259308 0.343215 0.254320 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 O N N C C C C C C C C C C C C C C C C C C -0.056018 -0.003741 -0.019077 0.139485 0.070328 0.351074 0.405394 -0.110943 -0.068440 -0.047290 -0.048116 -0.070446 -0.027675 -0.026322 -0.257553 -0.415788 0.579277 -0.141749 0.267169 -0.258640 -0.260929 0.00000 -3.74824887e+00 -8.11571035e-01 -2.13573308e-02 3.46061019e+02 -1.66280648e+01 2.41421847e+02 4.82051374e-02 2.97384757e-01 1.29363438e+02 -12.9512 -8.2010 0.0001 0.0002 0.0004 5.5452 24.0180 37.1674 52.3933 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4590 37.1229 52.2863 65.7952 72.2778 100.0372 124.1875 132.1464 149.5831 154.2836 158.3268 183.7110 195.3835 207.7108 239.8798 249.2200 259.1439 269.0626 296.7853 297.8978 310.0479 324.1230 330.4692 338.5080 339.7430 374.3537 385.1911 386.0834 391.1356 406.3063 431.0554 440.6541 442.9005 464.3368 511.7329 524.0914 590.3368 600.0026 619.6170 631.1817 632.9322 652.9956 736.1630 778.3326 794.9153 798.8620 811.6886 884.9175 896.2239 914.2120 919.3923 929.9820 930.4998 933.4720 946.4690 946.9605 966.3951 971.4408 1017.9759 1022.6789 1025.4909 1031.1545 1107.1586 1139.6234 1154.5239 1194.8320 1198.4692 1202.7846 1210.7975 1223.1503 1243.1767 1258.4162 1293.8434 1308.5701 1362.8117 1371.4601 1378.7167 1380.2082 1389.2332 1395.9277 1403.2200 1411.6891 1423.6798 1445.4851 1456.2783 1457.4673 1465.1230 1471.7711 1473.5242 1476.8391 1479.4521 1486.8488 1489.8693 1493.4983 1500.8480 1506.2756 1572.4031 1582.3126 1604.6198 2157.3790 2170.3446 2975.9447 2977.5141 2977.6931 2979.5231 2982.6026 2983.7030 3059.5578 3063.8462 3065.9031 3068.7087 3076.4284 3077.1461 3078.3866 3079.1264 3083.5325 3086.7296 3108.7546 3110.0138 3113.4285 3158.9194 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