Gaussian 09 GINC-KIMIK2070 CBGUSER 000146658 EM64L-G09RevD.01 20-Jul-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 298.2301999999998 0 1 AuxInfo=1/0/N:24,23,22,21,20,13,11,19,16,14,12,18,17,6,5,10,7,15,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39OON2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2s4;s3s7;;s6;s7s10;s5;s8s11;s3s10;s9s13;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s8;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19834.inp" -scrdir="/scratch/" chk=000146658.chk nprocshared=4 mem=3GB #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 000146658 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 13 13 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 4 34 8 36 9 15 5 8 25 6 13 7 11 9 12 14 26 16 12 15 17 14 27 28 16 29 30 19 31 18 21 20 22 20 32 33 23 35 24 37 24 38 39 1.4281 0.9725 1.4256 0.9728 1.3427 1.343 1.5119 1.5365 1.0971 1.4105 1.3946 1.4323 1.4759 1.4042 1.4153 1.4971 1.0965 1.3877 1.4145 1.4036 1.4424 1.3398 1.0826 1.0857 1.3917 1.0871 1.0864 1.3854 1.0889 1.416 1.4177 1.3946 1.4056 1.3925 1.0889 1.0883 1.3976 1.087 1.3914 1.0885 1.3863 1.086 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 8 9 1 1 1 5 5 8 4 4 6 5 5 7 6 6 9 2 2 2 4 4 14 3 3 7 12 12 15 6 6 14 7 7 10 5 5 16 8 8 11 3 3 10 9 9 13 10 10 18 17 17 20 15 15 20 18 18 19 17 17 23 18 18 24 21 21 24 22 22 23 1 2 3 4 4 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 34 36 15 5 8 25 8 25 25 6 13 13 7 11 11 9 12 12 4 14 26 14 26 26 7 16 16 15 17 17 14 27 27 10 28 28 16 29 29 11 30 30 10 19 19 13 31 31 18 21 21 20 22 22 20 32 32 19 33 33 23 35 35 24 37 37 24 38 38 23 39 39 108.2627 107.8347 120.7626 106.9615 109.3362 108.0183 113.4676 109.8619 109.0448 121.4244 119.1696 119.3528 119.8076 117.6887 122.5028 119.5644 125.3175 115.1168 110.159 107.5979 107.7276 112.9193 109.1481 109.1486 122.7613 118.0451 119.1936 115.0264 124.7687 120.2048 121.4618 119.8587 118.6578 123.4336 118.3777 118.1879 120.2832 120.5393 119.1767 123.0867 117.7505 119.1624 122.8979 118.1106 118.9914 121.7957 119.8388 118.3653 118.9182 124.4082 116.6736 119.4498 120.7268 119.8233 121.7821 119.8699 118.348 120.6537 120.809 118.5374 122.1231 121.1095 116.7673 120.933 120.5413 118.5257 119.9882 119.9072 120.1045 119.5553 120.1722 120.2726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 34 34 34 36 36 36 15 15 9 9 1 1 8 8 25 25 1 1 1 5 5 5 25 25 25 4 4 13 13 4 4 6 6 5 5 11 11 5 5 7 7 6 6 12 12 6 6 9 9 2 2 4 4 26 26 3 3 7 7 15 15 17 17 12 12 17 17 12 12 15 15 6 6 27 27 5 5 29 29 3 3 10 10 10 10 21 21 10 10 18 18 17 17 22 22 17 17 20 20 15 15 32 32 17 17 35 35 18 18 37 37 21 21 38 38 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 8 8 8 9 9 15 15 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 13 13 13 13 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 5 8 25 4 14 26 7 16 10 19 6 13 6 13 6 13 2 14 26 2 14 26 2 14 26 7 11 7 11 16 29 16 29 9 12 9 12 14 27 14 27 3 16 3 16 10 28 10 28 11 30 11 30 11 30 13 31 13 31 7 28 7 28 3 19 3 19 18 21 18 21 8 30 8 30 9 31 9 31 20 32 20 32 20 22 20 22 23 35 23 35 19 33 19 33 24 37 24 37 18 33 18 33 24 38 24 38 23 39 23 39 22 39 22 39 55.8965 179.1438 -62.3152 -176.0887 60.4307 -57.1291 0.197 -179.7583 0.0877 179.9908 94.1551 -83.1739 -26.495 156.1759 -148.8431 33.8279 155.6879 -83.988 37.5996 -85.0117 35.3124 156.9 37.7881 158.1122 -80.3002 -177.9439 1.716 -0.6197 179.0403 177.9207 -1.7571 0.5355 -179.1422 0.3903 -179.172 -179.2527 1.185 14.23 -167.4893 -166.1199 12.1608 179.9742 -0.0711 -0.4202 179.5345 179.9753 0.2942 0.3958 -179.2854 99.1227 -81.1217 -22.6562 157.0994 -144.2435 35.512 179.9406 -0.2088 -0.0163 179.8343 -0.1481 179.5337 179.892 -0.4262 -0.1082 179.9895 179.8537 -0.0486 179.9868 -0.0319 0.0288 -179.9898 -2.7592 177.4886 178.94 -0.8122 -0.2189 179.9284 179.4633 -0.3894 -179.8711 0.0871 0.036 179.9942 0.0045 -179.9968 -179.9782 0.0204 -179.9946 -0.0079 -0.0129 179.9738 -0.0178 179.9963 179.9835 -0.0024 -0.0088 179.991 179.9899 -0.0103 -0.0026 179.9837 -179.9613 0.0249 -0.0068 179.9989 -179.994 0.0116 -0.0116 -179.9933 179.9886 0.0068 0.0191 -179.9991 -179.9865 -0.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 12842 LenP2D= 41206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.73D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00271 0.00405 0.00981 0.01330 0.01559 0.01675 0.01753 0.01809 0.01830 0.01861 0.01891 0.01948 0.01956 0.01990 0.02000 0.02033 0.02066 0.02097 0.02114 0.02138 0.02151 0.02174 0.02177 0.02188 0.02200 0.02210 0.02223 0.02224 0.02235 0.02239 0.02340 0.04228 0.04486 0.05695 0.06629 0.07691 0.07982 0.13720 0.14783 0.15955 0.15995 0.15996 0.15999 0.16000 0.16000 0.16000 0.16002 0.16006 0.16017 0.16037 0.16904 0.17252 0.18839 0.21658 0.22001 0.22408 0.22569 0.22700 0.23617 0.23849 0.24342 0.24573 0.24719 0.24943 0.24992 0.25037 0.25113 0.28744 0.30564 0.31333 0.33982 0.34097 0.34149 0.34941 0.34945 0.34985 0.35013 0.35150 0.35182 0.35250 0.35280 0.35322 0.35382 0.35699 0.36873 0.37749 0.37882 0.39005 0.39196 0.40574 0.41138 0.41437 0.41527 0.43013 0.43196 0.43371 0.45347 0.45495 0.45639 0.45885 0.46023 0.46426 0.47271 0.47315 0.49050 0.52845 0.53049 0.54668 0.55328 0.55748 RFO step: Lambda=-1.75950489D-08. 1 2 0.00075522 0.00000097 0.00000090 0.00000022 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 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 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 2.81316 1.87315 2.81591 1.87276 2.59825 2.57664 2.87170 2.89962 2.09545 2.66588 2.70471 2.74258 2.77979 2.75436 2.68805 2.85560 2.09426 2.71016 2.66396 2.75552 2.77741 2.57958 2.06994 2.06507 2.63151 2.07375 2.07349 2.73793 2.06659 2.72284 2.69568 2.74357 2.69569 2.60343 2.06691 2.07201 2.65301 2.06880 2.64910 2.07195 2.68749 2.06994 2.06954 1.89356 1.89824 2.06989 1.92916 1.82923 1.90983 2.00177 1.91462 1.87583 2.10625 2.07013 2.10506 2.08251 2.06820 2.13237 2.08061 2.16305 2.03951 1.84121 1.94688 1.90615 1.97432 1.86992 1.92170 2.14363 2.05337 2.08615 2.04315 2.15965 2.08039 2.13490 2.07680 2.07148 2.12059 2.08053 2.08207 2.11664 2.07217 2.09431 2.12658 2.05520 2.10116 2.14955 2.04549 2.08814 2.09520 2.05157 2.13637 2.07566 2.14565 2.06187 2.09334 2.08982 2.10002 2.10822 2.03868 2.13628 2.12062 2.06143 2.10114 2.11769 2.09703 2.06846 2.11132 2.07273 2.09913 2.09942 2.09181 2.09195 2.08624 2.10156 2.09538 0.72642 2.89212 -1.38394 2.79897 0.64875 -1.47948 0.00339 -3.12873 0.00428 -3.14031 1.59201 -1.48651 -0.47101 2.73366 -2.58366 0.62101 2.63007 -1.52045 0.60048 -1.53447 0.59819 2.71912 0.59934 2.73201 -1.43025 -3.06510 0.09199 0.01215 -3.11395 3.05955 -0.09428 -0.01901 3.11034 0.00436 -3.13122 3.12986 -0.00571 0.14843 -2.99862 -2.97720 0.15894 3.13668 -0.01455 -0.01050 3.12145 -3.13725 0.00817 0.01022 -3.12753 1.67046 -1.44769 -0.40199 2.76304 -2.49350 0.67153 3.14066 0.00873 0.00821 -3.12372 -0.00336 3.13440 3.13966 -0.00577 -0.00435 3.14031 3.13589 -0.00263 -3.14127 0.00013 0.00177 -3.14002 0.02309 3.14064 -3.11306 0.00449 0.00847 3.13992 -3.12072 0.01072 -3.13677 0.00361 0.00193 -3.14088 -0.00020 -3.14128 3.14158 0.00050 3.14132 0.00022 -0.00047 -3.14157 -0.00054 -3.14150 3.14053 -0.00043 -0.00030 3.14119 -3.14138 0.00011 -0.00033 3.14061 -3.14064 0.00030 0.00022 -3.14108 3.14133 0.00003 0.00005 3.14158 -3.14144 0.00009 -0.00001 -3.14154 3.14130 -0.00023 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00044 -0.00045 0.00033 0.00057 0.00030 0.00054 -0.00009 -0.00012 -0.00005 -0.00008 -0.00040 -0.00051 -0.00065 -0.00076 -0.00043 -0.00070 -0.00018 -0.00046 0.00012 0.00026 0.00022 0.00036 0.00008 -0.00018 -0.00003 -0.00029 0.00121 0.00125 0.00086 0.00089 0.00095 0.00099 0.00012 0.00011 -0.00001 -0.00002 -0.00020 0.00006 -0.00020 0.00006 0.00028 0.00032 0.00028 0.00032 -0.00028 -0.00028 -0.00028 -0.00028 -0.00032 -0.00036 -0.00004 -0.00009 -0.00010 -0.00008 -0.00006 -0.00005 -0.00011 -0.00010 -0.00015 -0.00014 0.00007 0.00002 0.00008 0.00003 -0.00002 -0.00009 -0.00003 -0.00009 0.00010 0.00005 0.00015 0.00010 -0.00001 0.00000 -0.00006 -0.00005 -0.00006 -0.00001 -0.00008 -0.00002 0.00001 -0.00003 0.00007 0.00004 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00005 0.00004 2.81323 1.87316 2.81591 1.87275 2.59818 2.57666 2.87167 2.89969 2.09545 2.66590 2.70471 2.74258 2.77978 2.75447 2.68802 2.85553 2.09426 2.71018 2.66397 2.75557 2.77737 2.57960 2.06994 2.06508 2.63151 2.07376 2.07350 2.73787 2.06659 2.72291 2.69565 2.74352 2.69568 2.60347 2.06691 2.07202 2.65302 2.06881 2.64911 2.07195 2.68749 2.06994 2.06954 1.89353 1.89831 2.06994 1.92903 1.82915 1.90981 2.00190 1.91472 1.87583 2.10621 2.07016 2.10506 2.08252 2.06822 2.13234 2.08061 2.16309 2.03947 1.84143 1.94689 1.90594 1.97441 1.86979 1.92171 2.14363 2.05340 2.08612 2.04315 2.15963 2.08040 2.13495 2.07681 2.07141 2.12062 2.08055 2.08201 2.11666 2.07216 2.09430 2.12665 2.05513 2.10116 2.14951 2.04555 2.08813 2.09522 2.05157 2.13636 2.07566 2.14565 2.06187 2.09332 2.08981 2.10006 2.10822 2.03877 2.13620 2.12064 2.06146 2.10108 2.11769 2.09705 2.06844 2.11133 2.07272 2.09914 2.09942 2.09179 2.09197 2.08624 2.10155 2.09539 0.72694 2.89267 -1.38344 2.79513 0.64464 -1.48346 0.00323 -3.12903 0.00418 -3.14045 1.59188 -1.48660 -0.47103 2.73368 -2.58384 0.62086 2.62935 -1.52096 0.59996 -1.53534 0.59754 2.71846 0.59870 2.73157 -1.43070 -3.06477 0.09256 0.01245 -3.11341 3.05947 -0.09440 -0.01906 3.11026 0.00396 -3.13173 3.12922 -0.00647 0.14801 -2.99932 -2.97738 0.15848 3.13680 -0.01429 -0.01028 3.12181 -3.13717 0.00800 0.01019 -3.12782 1.67167 -1.44645 -0.40113 2.76394 -2.49255 0.67252 3.14078 0.00884 0.00820 -3.12374 -0.00355 3.13446 3.13946 -0.00572 -0.00407 3.14063 3.13617 -0.00231 -3.14155 -0.00016 0.00149 -3.14030 0.02278 3.14028 -3.11310 0.00441 0.00838 3.13983 -3.12079 0.01067 -3.13688 0.00351 0.00178 -3.14101 -0.00013 -3.14126 -3.14153 0.00053 3.14130 0.00013 -0.00049 3.14152 -0.00044 -3.14145 3.14068 -0.00032 -0.00031 3.14119 -3.14144 0.00006 -0.00039 3.14060 -3.14071 0.00028 0.00023 -3.14111 3.14141 0.00007 0.00004 3.14158 -3.14146 0.00008 0.00000 -3.14154 3.14134 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000006 0.004630 0.000755 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.452246e-08 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 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 13 13 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 4 34 8 36 9 15 5 8 25 6 13 7 11 9 12 14 26 16 12 15 17 14 27 28 16 29 30 19 31 18 21 20 22 20 32 33 23 35 24 37 24 38 39 1.4887 0.9912 1.4901 0.991 1.3749 1.3635 1.5196 1.5344 1.1089 1.4107 1.4313 1.4513 1.471 1.4575 1.4225 1.5111 1.1082 1.4342 1.4097 1.4582 1.4697 1.3651 1.0954 1.0928 1.3925 1.0974 1.0972 1.4488 1.0936 1.4409 1.4265 1.4518 1.4265 1.3777 1.0938 1.0965 1.4039 1.0948 1.4018 1.0964 1.4222 1.0954 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 8 9 1 1 1 5 5 8 4 4 6 5 5 7 6 6 9 2 2 2 4 4 14 3 3 7 12 12 15 6 6 14 7 7 10 5 5 16 8 8 11 3 3 10 9 9 13 10 10 18 17 17 20 15 15 20 18 18 19 17 17 23 18 18 24 21 21 24 22 22 23 1 2 3 4 4 4 4 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 34 36 15 5 8 25 8 25 25 6 13 13 7 11 11 9 12 12 4 14 26 14 26 26 7 16 16 15 17 17 14 27 27 10 28 28 16 29 29 11 30 30 10 19 19 13 31 31 18 21 21 20 22 22 20 32 32 19 33 33 23 35 35 24 37 37 24 38 38 23 39 39 108.4931 108.7611 118.596 110.5328 104.8072 109.4255 114.6931 109.6997 107.4769 120.6791 118.6096 120.6113 119.319 118.4989 122.1759 119.2103 123.9336 116.8552 105.4933 111.5483 109.2144 113.1201 107.1387 110.1055 122.8207 117.6494 119.5277 117.0638 123.7388 119.1974 122.3205 118.9916 118.6872 121.5006 119.2053 119.2937 121.2747 118.7267 119.9949 121.8441 117.7544 120.3878 123.1604 117.1978 119.6415 120.0462 117.5465 122.4049 118.9267 122.9366 118.1367 119.9398 119.7381 120.3221 120.7921 116.808 122.3999 121.5024 118.1113 120.3863 121.3347 120.1511 118.5142 120.9698 118.759 120.2713 120.2877 119.8521 119.8602 119.533 120.4108 120.0562 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 34 34 34 36 36 36 15 15 9 9 1 1 8 8 25 25 1 1 1 5 5 5 25 25 25 4 4 13 13 4 4 6 6 5 5 11 11 5 5 7 7 6 6 12 12 6 6 9 9 2 2 4 4 26 26 3 3 7 7 15 15 17 17 12 12 17 17 12 12 15 15 6 6 27 27 5 5 29 29 3 3 10 10 10 10 21 21 10 10 18 18 17 17 22 22 17 17 20 20 15 15 32 32 17 17 35 35 18 18 37 37 21 21 38 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 4 4 4 8 8 8 9 9 15 15 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 13 13 13 13 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 16 16 16 16 12 12 12 12 15 15 15 15 17 17 17 17 14 14 14 14 16 16 16 16 19 19 19 19 18 18 18 18 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 5 8 25 4 14 26 7 16 10 19 6 13 6 13 6 13 2 14 26 2 14 26 2 14 26 7 11 7 11 16 29 16 29 9 12 9 12 14 27 14 27 3 16 3 16 10 28 10 28 11 30 11 30 11 30 13 31 13 31 7 28 7 28 3 19 3 19 18 21 18 21 8 30 8 30 9 31 9 31 20 32 20 32 20 22 20 22 23 35 23 35 19 33 19 33 24 37 24 37 18 33 18 33 24 38 24 38 23 39 23 39 22 39 22 41.621 165.7064 -79.2942 160.3692 37.1704 -84.768 0.1942 -179.2632 0.2455 -179.9264 91.2155 -85.1706 -26.9867 156.6273 -148.0327 35.5813 150.6918 -87.1154 34.4049 -87.9189 34.2739 155.7942 34.3399 156.5326 -81.9471 -175.6174 5.2704 0.6961 -178.4161 175.2995 -5.402 -1.0891 178.2094 0.2498 -179.4056 179.328 -0.3274 8.5046 -171.8082 -170.5809 9.1063 179.7187 -0.8336 -0.6018 178.8459 -179.7513 0.4683 0.5858 -179.1945 95.7104 -82.9466 -23.0322 158.3107 -142.8671 38.4759 179.9465 0.5002 0.4705 -178.9758 -0.1923 179.5879 179.889 -0.3308 -0.2492 179.9267 179.6734 -0.1508 -179.9814 0.0073 0.1015 -179.9098 1.3232 179.9455 -178.3649 0.2573 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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 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 0 298.2301999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13228 0.85949 0.94327 0.90429 1.33458 1.09387 1.03616 0.51891 0.30906 0.28499 1.13229 0.85949 0.94420 0.90280 1.35341 1.08645 1.02352 0.52156 0.30928 0.28063 1.15964 0.83031 0.88005 0.74891 0.93960 1.17828 0.84483 -0.17300 0.27673 0.27633 1.17433 0.81395 0.73682 0.64646 0.91223 0.92541 0.75426 0.12674 0.23524 0.02187 1.17431 0.81370 0.75494 0.39959 0.91189 0.92939 0.77414 -0.23283 -0.12779 0.21660 1.17430 0.81372 0.74837 0.51313 0.92152 0.91275 0.78251 -0.14025 -0.07189 0.19263 1.17424 0.81366 0.75407 0.39845 0.93196 0.93417 0.78723 -0.17936 -0.09041 0.22002 1.17433 0.81403 0.74103 0.61454 0.94406 0.91156 0.73922 0.15973 0.14054 -0.00252 1.17424 0.81369 0.77022 0.32981 0.91692 0.94029 0.79202 0.02972 0.14524 0.20490 1.17425 0.81366 0.75371 0.40095 0.92992 0.93374 0.78501 -0.19680 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0.75379 0.52161 0.92342 0.94801 0.75904 -0.02417 0.15975 0.24084 1.17436 0.81408 0.75508 0.52149 0.94444 0.93286 0.75536 0.11022 0.00127 0.23542 0.51973 0.23996 0.52008 0.24797 0.52408 0.25203 0.52437 0.24738 0.52081 0.22891 0.52142 0.25007 0.51594 0.21518 0.51590 0.21481 0.51922 0.23311 0.49516 0.15088 0.52298 0.25034 0.49642 0.15243 0.51977 0.23196 0.52018 0.24345 0.52051 0.24140 0.7452 -2.5459 0.2305 2.6627 -117.5291 -119.9609 -147.6262 -1.1684 0.7905 3.9488 10.8430 8.4111 -19.2541 -1.1684 0.7905 3.9488 109.7055 -39.5158 0.2178 -35.4355 -0.4646 -13.0090 7.5643 7.7257 -5.8984 -30.4981 -9384.2518 -2051.9118 -369.1008 7.9030 58.6804 44.6221 21.8541 -4.1784 33.0488 -1602.5159 -1952.1149 -441.0497 122.3897 50.1933 3.7814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:24,23,22,21,20,13,11,19,16,14,12,18,17,6,5,10,7,15,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39OON2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2s4;s3s7;;s6;s7s10;s5;s8s11;s3s10;s9s13;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s8;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.617628 0.000000 6.351189 7.010384 0.000000 1.488659 2.407575 5.742876 0.000000 2.472312 3.227279 4.227577 1.519639 0.000000 3.333696 3.663824 3.786979 2.546976 1.410722 0.000000 4.567856 4.959779 2.487427 3.872793 2.470131 1.451312 0.000000 2.395427 1.490118 6.604011 1.534412 2.571369 2.949238 4.389613 0.000000 5.031646 5.705231 1.374933 4.370308 2.853726 2.509064 1.457545 5.249973 0.000000 6.931088 7.173479 2.482011 6.329328 4.939606 3.821709 2.471066 6.682123 2.819212 0.000000 3.550305 3.362471 5.042470 2.890471 2.476751 1.471003 2.558104 2.514662 3.874937 4.438908 0.000000 5.712284 5.873448 2.847647 5.081963 3.798682 2.536638 1.422454 5.316269 2.453769 1.409709 3.029412 0.000000 3.265666 4.272972 3.679994 2.537875 1.431273 2.468807 2.850447 3.852017 2.448643 5.102910 3.800776 4.270568 0.000000 3.176891 2.481532 6.246788 2.541419 2.880707 2.484833 3.805056 1.511120 4.989700 5.794100 1.365054 4.385627 4.308680 0.000000 7.154117 7.627279 1.363498 6.555580 5.057273 4.266460 2.817693 7.194051 2.354605 1.458158 5.249176 2.446223 4.802250 6.564549 0.000000 4.478003 5.397117 2.403614 3.829676 2.461119 2.872744 2.498331 5.012084 1.434153 4.253216 4.342626 3.770034 1.392536 5.171542 3.652565 0.000000 8.187200 8.286008 3.796023 7.619510 6.298762 5.075734 3.840040 7.804144 4.286309 1.469743 5.409818 2.539475 6.558130 6.742027 2.525328 5.719616 0.000000 9.391724 9.575033 4.239552 8.835484 7.440773 6.318690 4.975922 9.132551 5.088290 2.506964 6.791229 3.823839 7.496677 8.135126 2.878020 6.474132 1.440867 0.000000 8.536240 9.033726 2.400865 7.967149 6.458433 5.714464 4.266436 8.638679 3.664988 2.512986 6.677024 3.775401 6.067459 8.001859 1.448848 4.802851 2.891786 2.469034 0.000000 9.515021 9.878489 3.668146 8.956542 7.478350 6.557999 5.120099 9.471806 4.810564 2.876502 7.308573 4.283611 7.255356 8.661341 2.457805 6.059332 2.504399 1.451835 1.377678 0.000000 8.462637 8.350963 5.021092 7.923271 6.770044 5.417259 4.450400 7.845908 5.248532 2.544579 5.360426 3.028407 7.293718 6.596832 3.852694 6.663220 1.426490 2.459576 4.316722 3.792814 0.000000 10.627836 10.711210 5.665226 10.091363 8.743275 7.550951 6.273752 10.273015 6.493795 3.814656 7.856130 5.016912 8.880971 9.169245 4.304356 7.890740 2.479937 1.426496 3.761896 2.496775 2.821226 0.000000 9.805533 9.625088 6.252786 9.291883 8.167078 6.804149 5.853178 9.141010 6.603094 3.828044 6.653413 4.431689 8.693752 7.832897 4.991878 8.028239 2.467540 2.836954 5.148610 4.288769 1.403910 2.439907 0.000000 10.819103 10.741618 6.529089 10.300215 9.066263 7.765305 6.646085 10.285159 7.143833 4.332276 7.806532 5.267698 9.412573 9.046916 5.179629 8.575005 2.863009 2.461326 4.929580 3.785149 2.451006 1.401845 1.422160 0.000000 2.131593 2.409341 6.199101 1.108867 2.162160 3.397042 4.602481 2.146153 4.860291 7.064820 3.866403 5.888757 2.680504 3.435437 7.141576 4.056263 8.405123 9.563504 8.509730 9.577602 8.790909 10.857216 10.170519 11.134575 0.000000 2.387863 2.129696 7.566484 2.141221 3.453148 3.901650 5.352760 1.108236 6.204352 7.631759 3.343051 6.251430 4.661198 2.159400 8.166322 5.894704 8.721994 10.069824 9.613056 10.438411 8.693745 11.184608 9.957435 11.143116 2.596164 0.000000 4.503806 4.283755 5.207624 3.974734 3.458640 2.219367 2.793210 3.501896 4.238614 4.067065 1.095364 2.713117 4.679940 2.121014 5.127382 4.992616 4.789576 6.217623 6.485596 6.922985 4.515869 7.154924 5.737412 6.962975 4.961709 4.228887 0.000000 5.832524 5.758674 3.940408 5.234579 4.174178 2.777150 2.175891 5.165556 3.451776 2.165401 2.693366 1.092786 4.934942 3.993992 3.445305 4.664928 2.773799 4.199114 4.670308 4.952251 2.704722 5.177442 4.058290 5.131486 6.127769 6.035645 2.022784 0.000000 3.318243 4.458856 4.562849 2.714077 2.182340 3.449995 3.947465 4.155476 3.446032 6.172761 4.658069 5.367647 1.097384 4.927940 5.773185 2.161323 7.634408 8.529943 6.963200 8.205159 8.390154 9.926962 9.789638 10.493244 2.448509 4.814552 5.616352 6.016160 0.000000 3.967207 3.022417 7.173046 3.516994 3.976353 3.481369 4.693506 2.243144 5.970396 6.436947 2.140711 5.042361 5.405361 1.097245 7.358021 6.244496 7.213047 8.641674 8.770000 9.309961 6.855848 9.558370 7.980374 9.278432 4.350363 2.493653 2.445948 4.444079 6.007230 0.000000 5.291737 6.291169 2.589904 4.719464 3.466282 3.965993 3.474750 5.987816 2.168731 4.850006 5.436056 4.620950 2.183417 6.243410 3.950487 1.093594 6.275604 6.828224 4.843655 6.187574 7.357753 8.254286 8.677100 9.078899 4.780550 6.835315 6.068156 5.593203 2.527364 7.323121 0.000000 8.871725 9.493785 2.576227 8.318310 6.802813 6.257718 4.850518 9.136228 3.949113 3.482336 7.365579 4.618529 6.187347 8.649801 2.173678 4.831735 3.984873 3.476031 1.093762 2.170053 5.410265 4.664326 6.220971 5.913660 8.757297 10.107669 7.297165 5.591964 6.965077 9.490854 4.623822 0.000000 10.547087 10.937197 4.550888 10.001352 8.510741 7.632874 6.188736 10.551562 5.780176 3.972769 8.404555 5.380068 8.205222 9.756807 3.456636 6.953809 3.483170 2.193214 2.151371 1.096460 4.651054 2.701606 4.898237 4.099987 10.593121 11.521186 8.013386 6.033268 9.113577 10.404574 6.963907 2.518462 0.000000 0.991230 4.384600 5.948075 2.033406 2.523094 3.481546 4.488134 3.256683 4.702274 6.792331 4.020048 5.699697 2.913658 3.930243 6.843950 4.021594 8.100775 9.211588 8.163077 9.207823 8.516976 10.490335 9.873082 10.791552 2.515748 3.369114 4.931672 5.977425 2.887480 4.793373 4.718109 8.407072 10.200536 0.000000 7.760973 7.541222 5.209443 7.229596 6.211562 4.812098 4.092910 7.004819 5.145695 2.790271 4.517996 2.723466 6.923433 5.680625 4.234883 6.492542 2.191387 3.459723 4.988852 4.689134 1.094764 3.915673 2.153341 3.433032 8.138006 7.806883 3.585501 2.037424 8.014484 5.850228 7.310575 6.063083 5.624071 7.916730 0.000000 4.385168 0.991020 7.470428 3.256298 3.941423 4.077893 5.315505 2.037763 6.215392 7.338410 3.478094 6.028746 5.072368 2.518324 7.941255 6.090061 8.322185 9.646042 9.336474 10.072500 8.237802 10.694891 9.439459 10.611660 3.389398 2.553632 4.215915 5.758049 5.363939 2.738429 7.022874 9.878605 11.136202 5.204539 7.372094 0.000000 11.540284 11.679079 6.241172 11.008232 9.618397 8.483635 7.152998 11.261339 7.213326 4.682775 8.874944 5.968391 9.643438 10.200968 4.916254 8.564882 3.466467 2.177625 4.076986 2.702814 3.917611 1.096427 3.438493 2.171849 11.738960 12.187241 8.210519 6.215751 10.658736 10.622828 8.814995 4.798530 2.443052 11.347902 5.012097 11.690343 0.000000 10.173978 9.864366 7.180194 9.686461 8.681832 7.283816 6.498268 9.376100 7.398576 4.710499 6.917364 5.087141 9.346705 7.986639 5.970399 8.800743 3.455935 3.932317 6.220527 5.384132 2.168339 3.431497 1.095364 2.184846 10.599871 10.127877 5.916085 4.508017 10.442331 7.983574 9.521516 7.299538 5.975617 10.326999 2.471785 9.585065 4.343720 0.000000 11.851909 11.726754 7.601431 11.346966 10.137348 8.821031 7.729430 11.278924 8.238208 5.427428 8.794075 6.341360 10.505190 10.001347 6.245622 9.668837 3.958144 3.454863 5.896902 4.667322 3.441207 2.172280 2.186787 1.095156 12.192903 12.116760 7.907473 6.145101 11.586987 10.166691 10.161217 6.831233 4.794718 11.840493 4.330860 11.551607 2.508913 2.516034 0.000000 0.5526679 0.1248697 0.1061570 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= 262 263 263 263 263 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 15225 NPrTT= 79155 LenC2= 12805 LenP2D= 40979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.93D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 263 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1012.77217696206 -1012.88240816250 -0.110231200445 -1013.03966543461 -0.157257272108 -1013.05529752638 -0.015632091767 -1013.07387633950 -0.018578813120 -1013.07952569010 -0.005649350606 -1013.07990216188 -0.000376471775 -1013.07994747194 -0.000045310067 -1013.07994804706 -0.000000575117 -1013.07994700643 0.000001040633 -1013.07997269184 -0.000025685414 -1013.07996937583 0.000003316012 -1013.07997321349 -0.000003837662 -1013.07997330547 -0.000000091980 -1013.07997330613 -0.000000000659 -1013.07997330638 -0.000000000249 -1013.07997330644 -0.000000000064 -1013.07997330646 -0.000000000019 -1013.07997331 18 1.009749815297e+03 -6.074757059253e+03 2.194434929680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93196751e-01 -1.00162870e+00 9.06662886e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016582991 -0.021415939 0.027701240 -0.007172371 0.021855925 -0.033046247 0.007754647 0.030953001 -0.002963082 0.011222597 -0.000716234 -0.021089605 0.005320878 -0.022184879 -0.009757405 -0.009905029 -0.013915882 0.005657833 0.007218978 -0.029073398 0.003475287 0.002819019 -0.003051619 0.024345682 0.007612078 0.009587012 -0.001253940 -0.025388887 -0.032372611 0.003043210 0.016108727 0.017779657 -0.003055667 0.006138198 -0.015505076 0.001340854 0.009462405 0.018798544 -0.001341738 -0.010855560 -0.010042545 0.011777081 -0.020300934 0.007541039 0.000039817 -0.035235354 0.030802134 -0.000506298 -0.000817937 -0.019018249 0.001405761 0.009754814 -0.015335227 0.001018355 0.056781041 0.025250897 -0.003119418 -0.018712047 0.045042944 -0.003144570 -0.007430259 -0.006169591 0.000694845 0.013453093 -0.006841166 0.000238989 -0.018384274 -0.011216129 0.001275265 0.021120053 0.007929443 -0.001044177 -0.003507774 0.001584226 -0.011412800 -0.006700205 0.001151540 0.011711591 0.008678012 -0.003890509 0.000067510 -0.000364715 -0.006304639 0.000370175 -0.006200551 0.003540914 -0.002049887 -0.003020681 -0.007785151 0.000577020 0.005476994 0.002939163 -0.000412042 -0.004852627 0.003312488 -0.000151870 0.005408174 0.000614772 -0.000176694 0.001547637 0.013589726 0.007309494 -0.006707597 -0.001065724 0.000202411 -0.001512670 -0.013146834 -0.007800367 0.002377294 0.005832296 -0.000509653 -0.000707471 -0.006272680 0.000497863 0.006105292 -0.002781639 0.000085176 0.056781041 0.014004572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1013.11095771162 -1013.11098837601 -0.000030664390 -1013.11098786435 0.000000511659 -1013.11098889241 -0.000001028057 -1013.11098890214 -0.000000009734 -1013.11098897542 -0.000000073276 -1013.11098897666 -0.000000001244 -1013.11098897679 -0.000000000128 -1013.11098897676 0.000000000037 -1013.11098898 9 1.008097196763e+03 -6.023960132526e+03 2.169961079349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240568 IEndB= 240568 NGot= 402653184 MDV= 402502427 LenX= 402502427 LenY= 402429086 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -18.763662 -18.763468 -14.000025 -9.958465 -9.957980 -9.950517 -9.948793 -9.934608 -9.934142 -9.932057 -9.932026 -9.928617 -9.928240 -9.924946 -9.921461 -9.919448 -9.918743 -9.918406 -9.918276 -9.917687 -9.916737 -9.916177 -9.913158 -9.911178 -0.934403 -0.922180 -0.873309 -0.804051 -0.794863 -0.754526 -0.744406 -0.736262 -0.709334 -0.688066 -0.679369 -0.665309 -0.659031 -0.606618 -0.592112 -0.575521 -0.562881 -0.554405 -0.545908 -0.516867 -0.494659 -0.485745 -0.477855 -0.472771 -0.456380 -0.452637 -0.431665 -0.419978 -0.414201 -0.407828 -0.398538 -0.393623 -0.389752 -0.385426 -0.383368 -0.375410 -0.372574 -0.370627 -0.357267 -0.351871 -0.344061 -0.337146 -0.322143 -0.319024 -0.312881 -0.303468 -0.297413 -0.295103 -0.282669 -0.281101 -0.261822 -0.249929 -0.226730 -0.224379 -0.221199 -0.211555 -0.209384 -0.193210 -0.111186 -0.078077 -0.073439 -0.046128 -0.031394 0.003764 0.007188 0.043019 0.051454 0.065297 0.067750 0.095305 0.100736 0.105793 0.106414 0.116299 0.121279 0.123917 0.126639 0.132697 0.134374 0.135724 0.146939 0.148413 0.159438 0.163997 0.179234 0.180742 0.181492 0.185589 0.191489 0.199287 0.202039 0.208796 0.218172 0.226009 0.234620 0.236796 0.244190 0.249469 0.251991 0.264165 0.265970 0.269346 0.273655 0.286041 0.290135 0.296513 0.298560 0.301630 0.309449 0.316689 0.318511 0.326891 0.328545 0.332443 0.338319 0.342734 0.345836 0.350527 0.354410 0.360318 0.362339 0.365585 0.368398 0.369828 0.372051 0.375078 0.381037 0.383295 0.391076 0.395207 0.397882 0.403237 0.410302 0.413921 0.419311 0.426771 0.433346 0.434461 0.444840 0.450618 0.454019 0.468386 0.478642 0.482162 0.488394 0.492384 0.509763 0.516892 0.523183 0.533832 0.547736 0.551848 0.558911 0.573203 0.580276 0.585248 0.590297 0.608352 0.615438 0.620420 0.633744 0.642344 0.646685 0.656218 0.657528 0.662511 0.674980 0.691898 0.700092 0.711956 0.729645 0.751419 0.759378 0.781048 0.799143 0.807903 0.811035 0.829061 0.867359 0.873751 0.885624 0.897344 0.916926 0.929681 0.931380 0.943160 0.949174 0.955262 0.974468 0.978588 0.990142 0.997606 1.004151 1.009433 1.014102 1.022438 1.043947 1.046726 1.064386 1.083124 1.122878 1.134465 1.154810 1.172939 1.179872 1.194240 1.206174 1.219217 1.234304 1.263525 1.273028 1.291638 1.332396 1.359453 1.403454 1.426744 1.447267 1.458031 1.524564 1.544359 1.679495 1.762057 22.250501 22.413218 22.470329 22.488694 22.546168 22.563109 22.565379 22.580147 22.618094 22.640327 22.643712 22.656681 22.675582 22.692235 22.723355 22.730695 22.751983 22.758402 22.767529 22.801700 22.811053 31.575029 41.506205 41.520477 29.118313 29.118514 22.045181 15.958211 15.958723 15.953119 15.953044 15.952564 15.952443 15.953193 15.952983 15.952129 15.953322 15.952686 15.953902 15.953948 15.954128 15.955191 15.953950 15.955481 15.954345 15.955004 15.953575 15.953499 2.434990 2.585248 1.785471 1.498216 1.596345 1.572594 1.634431 1.567441 1.637895 1.681075 1.668114 1.723343 1.704428 1.542398 1.621862 1.432124 1.508796 1.525176 1.594512 1.459119 1.673342 1.150743 1.338684 1.483451 1.250787 1.351943 1.502315 1.247236 1.392953 1.553753 1.301609 1.317879 1.542023 1.120693 1.368774 1.438041 1.387370 1.413687 1.122756 1.430874 1.369493 1.503116 1.280954 1.557135 1.570437 1.505330 1.648619 1.247300 1.320844 1.728824 1.317068 1.230523 1.411034 2.199173 2.121714 1.250952 1.912397 1.393747 1.508779 1.441176 1.508489 1.464273 1.548703 1.580381 1.620621 1.612391 1.687364 1.272956 1.415150 1.216633 1.830431 1.317616 1.283978 1.257825 1.194920 1.640435 1.396498 1.609533 1.457816 1.545501 1.770658 1.424485 1.419040 1.411749 1.766255 1.801868 1.548893 1.554015 1.587122 1.267260 1.493132 1.548373 0.975449 1.480113 1.297138 1.377490 1.310778 1.295584 1.697826 1.398178 1.389206 1.452924 1.162151 1.323495 1.561177 1.370441 1.487883 1.967798 1.638155 1.792789 1.720152 1.743981 2.001922 1.833329 1.620475 1.495483 1.725113 1.601001 2.006471 1.607364 1.865565 1.742296 1.721489 1.873066 1.848131 2.010459 1.731072 1.897472 1.879273 1.970907 1.965536 1.794225 1.940941 2.011708 1.891795 1.961436 2.119686 2.011752 2.208030 2.172484 2.121086 1.803459 1.930745 2.168068 2.116408 1.786729 1.978608 2.361510 1.964160 1.646098 2.264742 1.769369 2.411700 2.216467 2.096938 2.419532 2.628638 2.013853 2.222271 2.844504 2.951158 2.725417 2.815972 3.030931 2.184740 2.576765 2.494827 2.241936 2.917060 2.280407 2.154777 2.315276 2.532430 2.242410 2.245296 2.221778 2.548795 2.288347 2.479582 2.564969 2.359901 3.037357 2.572306 2.939111 2.933725 2.927690 2.926532 2.854025 2.829963 2.908561 2.767795 2.885465 2.857617 2.733030 2.797392 2.890782 2.869431 2.781556 2.852064 2.815864 2.917174 2.797409 2.751845 2.817214 2.767940 3.022866 2.669702 2.616532 3.128285 3.106138 2.818062 3.026311 3.004245 3.098014 3.041541 2.939539 2.918340 2.922694 4.073452 3.006131 4.857898 4.891113 57.412958 57.411136 57.408327 57.406338 57.405561 57.402070 57.401570 57.404792 57.413213 57.409077 57.402814 57.398552 57.402148 57.405849 57.403124 57.392257 57.398804 57.392003 57.393885 57.384572 57.387309 80.066629 105.848240 105.848414 1.008097196763D+03 PT7572.800S 2017-07-20T17:08:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.416889 -0.413640 0.038308 -0.347299 0.386058 0.153213 0.255992 -0.236527 -0.117045 0.272060 -0.338927 -0.422057 -0.434548 -0.210436 -0.129065 -0.356272 0.229200 0.464444 -0.361709 -0.495686 -0.397074 -0.450370 -0.270704 -0.244592 0.240311 0.231952 0.223886 0.228256 0.250280 0.228514 0.268878 0.269291 0.247676 0.353964 0.226679 0.351154 0.248264 0.236374 0.238084 0.00000 -9.95052 -9.94879 -9.93461 -9.93414 -9.93206 -9.93203 -9.92862 -9.92824 -9.92495 -9.92146 -9.91945 -9.91874 -9.91841 -9.91828 -9.91769 -9.91674 -9.91618 -9.91316 -9.91118 -0.93440 -0.92218 -0.87331 -0.80405 -0.79486 -0.75453 -0.74441 -0.73626 -0.70933 -0.68807 -0.67937 -0.66531 -0.65903 -0.60662 -0.59211 -0.57552 -0.56288 -0.55441 -0.54591 -0.51687 -0.49466 -0.48574 -0.47786 -0.47277 -0.45638 -0.45264 -0.43166 -0.41998 -0.41420 -0.40783 -0.39854 -0.39362 -0.38975 -0.38543 -0.38337 -0.37541 -0.37257 -0.37063 -0.35727 -0.35187 -0.34406 -0.33715 -0.32214 -0.31902 -0.31288 -0.30347 -0.29741 -0.29510 -0.28267 -0.28110 -0.26182 -0.24993 -0.22673 -0.22438 -0.22120 -0.21155 -0.20938 -0.19321 -0.11119 -0.07808 -0.07344 -0.04613 -0.03139 0.00376 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13239 0.85940 0.94841 0.92131 1.29974 1.12562 0.99793 0.51268 0.35720 0.29037 1.13240 0.85941 0.94886 0.91962 1.32859 1.10730 0.98600 0.52599 0.35466 0.28642 1.15977 0.83022 0.88552 0.78317 0.92541 1.15502 0.83770 -0.11880 0.26492 0.28656 1.17442 0.81392 0.73738 0.65410 0.90468 0.91984 0.73317 0.13611 0.19485 0.03914 1.17435 0.81374 0.75129 0.44779 0.90635 0.91571 0.77230 -0.21504 -0.12057 0.21905 1.17432 0.81373 0.74848 0.50962 0.91816 0.91119 0.77973 -0.14836 -0.09541 0.20031 1.17432 0.81370 0.75008 0.45599 0.92328 0.91306 0.77768 -0.17233 -0.13098 0.22336 1.17443 0.81401 0.74186 0.61887 0.92960 0.90319 0.72348 0.16231 0.09573 0.02140 1.17437 0.81376 0.76423 0.42055 0.89606 0.91019 0.77606 0.03009 0.12853 0.21350 1.17432 0.81371 0.75016 0.45496 0.92333 0.91174 0.77603 -0.18915 -0.12955 0.21970 1.17438 0.81395 0.75295 0.54376 0.94510 0.90859 0.75913 0.09139 0.09134 0.23962 1.17433 0.81380 0.74613 0.60439 0.92553 0.94973 0.74752 -0.00423 0.20843 0.23424 1.17438 0.81398 0.75091 0.57864 0.94398 0.91833 0.75497 0.17457 0.04206 0.25338 1.17441 0.81405 0.75018 0.54588 0.90254 0.92507 0.76358 -0.03476 0.14424 0.26337 1.17438 0.81376 0.76506 0.42486 0.90391 0.90537 0.76885 0.02313 0.15598 0.21435 1.17439 0.81397 0.75401 0.55891 0.91642 0.94796 0.74654 0.03507 0.18041 0.22581 1.17433 0.81374 0.74902 0.49617 0.90756 0.92008 0.77948 -0.18430 -0.10526 0.21423 1.17435 0.81380 0.75390 0.45912 0.92080 0.91724 0.76973 -0.28811 -0.14393 0.20666 1.17438 0.81397 0.75338 0.55563 0.91379 0.94998 0.75003 0.03223 0.17240 0.23008 1.17439 0.81397 0.75300 0.57964 0.95083 0.91061 0.74933 0.20444 0.07032 0.24890 1.17436 0.81399 0.75063 0.55243 0.93923 0.91792 0.76199 0.14354 0.08163 0.24565 1.17438 0.81398 0.75219 0.56630 0.92714 0.93024 0.75589 0.13090 0.13879 0.24944 1.17441 0.81409 0.75326 0.54027 0.91202 0.94020 0.75259 -0.02298 0.15676 0.24432 1.17441 0.81413 0.75449 0.53900 0.93250 0.92212 0.75133 0.10694 0.00802 0.24067 0.51290 0.24793 0.51234 0.25440 0.51904 0.26584 0.52044 0.25408 0.51503 0.23729 0.51519 0.25412 0.51204 0.21888 0.51209 0.22027 0.51514 0.24324 0.48677 0.16658 0.51944 0.25874 0.48744 0.16802 0.51591 0.24056 0.51587 0.25325 0.51566 0.25176 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.445071 -0.449241 -0.009484 -0.307599 0.335027 0.188238 0.271840 -0.184889 -0.127338 0.294752 -0.320213 -0.399861 -0.405210 -0.248564 -0.149632 -0.353470 0.234951 0.416429 -0.345870 -0.455412 -0.381351 -0.439240 -0.264942 -0.243597 0.239170 0.233258 0.215123 0.225473 0.247679 0.230688 0.269084 0.267640 0.241617 0.346656 0.221825 0.344539 0.243527 0.230887 0.232580 0.00000 8.73759500e-01 -9.57216443e-01 6.75293682e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2209 -2.4330 0.1716 3.2987 -129.6952 -120.3841 -146.9659 -2.5277 0.3416 3.8097 2.6532 11.9643 -14.6175 -2.5277 0.3416 3.8097 209.6707 -38.4859 -0.3489 -23.8744 12.5022 -5.0945 2.8932 5.6542 -6.6954 -26.4206 -10093.9002 -2135.2551 -364.2723 -105.6193 4.4441 11.9732 26.8220 -5.9345 58.4081 -1697.2968 -1987.3383 -459.9363 86.6356 46.3393 1.5153 0 -1013.110989 9.864E-9 1.328E-5 1.9725728,8.8951977,-10.8677705,-1.879247,0.2539508,2.8324003 C01 [X(C21H15N1O2)] 0.8737595 -0.9572164 0.0675294 @ 0.000001329 -0.000000108 -0.000004501 0.000002284 -0.000031420 0.000046658 -0.000028902 -0.000022132 0.000000947 0.000015125 0.000018783 0.000004361 -0.000010306 0.000009540 0.000004934 -0.000003003 -0.000002168 0.000005213 -0.000001421 -0.000056458 0.000005849 -0.000006109 -0.000009282 -0.000054127 0.000039291 0.000050287 -0.000018058 0.000007099 -0.000022462 0.000001765 0.000008959 0.000009370 0.000003385 -0.000009762 0.000019076 -0.000008782 0.000008831 0.000003550 -0.000006399 -0.000001879 -0.000002320 0.000001715 0.000013407 0.000022221 0.000003546 -0.000026318 0.000001964 0.000002576 -0.000016342 -0.000003134 0.000005514 0.000015954 0.000014809 -0.000004696 -0.000004021 -0.000000059 -0.000007084 -0.000002623 -0.000004187 0.000000543 -0.000001688 0.000007665 0.000003445 -0.000002539 -0.000003958 0.000003854 -0.000000953 -0.000001156 0.000003525 0.000004257 0.000004387 0.000005097 -0.000004214 -0.000004639 0.000001202 -0.000004664 0.000004845 0.000008517 -0.000000877 -0.000002841 0.000001222 0.000003236 -0.000005034 0.000006067 -0.000003269 -0.000004517 -0.000005505 0.000000673 -0.000002939 -0.000007554 0.000005038 -0.000001505 -0.000007990 -0.000000284 0.000000113 -0.000005114 0.000001038 0.000001753 -0.000003572 -0.000000130 0.000001526 -0.000001936 -0.000001208 -0.000000434 0.000006515 0.000003191 0.000001292 -0.000003290 -0.000000322 0.000004723 0.000000910 0.000000579 0.000002216 0.000007003 0.000000545 0.000002633 0.000004245 298.2301999999998 AuxInfo=1/0/N:24,23,22,21,20,13,11,19,16,14,12,18,17,6,5,10,7,15,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39OON2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2s4;s3s7;;s6;s7s10;s5;s8s11;s3s10;s9s13;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s8;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000146658 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C21H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:24,23,22,21,20,13,11,19,16,14,12,18,17,6,5,10,7,15,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39OON2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2s4;s3s7;;s6;s7s10;s5;s8s11;s3s10;s9s13;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s8;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20649.inp" -scrdir="/scratch/" chk=000146658-Freq.chk nprocshared=4 mem=3GB #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 000146658 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000045 0.000014 0.009956 0.002648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.388443e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1832.7908896036 270 636 270 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 39 39 39 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 0 298.2301999999998 AuxInfo=1/0/N:24,23,22,21,20,13,11,19,16,14,12,18,17,6,5,10,7,15,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39OON2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2s4;s3s7;;s6;s7s10;s5;s8s11;s3s10;s9s13;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s8;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.617627 0.000000 6.351189 7.010383 0.000000 1.488659 2.407574 5.742876 0.000000 2.472313 3.227278 4.227577 1.519639 0.000000 3.333697 3.663824 3.786979 2.546977 1.410722 0.000000 4.567856 4.959779 2.487427 3.872793 2.470131 1.451311 0.000000 2.395427 1.490118 6.604011 1.534413 2.571369 2.949238 4.389613 0.000000 5.031647 5.705231 1.374933 4.370309 2.853726 2.509063 1.457545 5.249973 0.000000 6.931089 7.173479 2.482011 6.329329 4.939606 3.821709 2.471066 6.682123 2.819212 0.000000 3.550304 3.362470 5.042470 2.890471 2.476750 1.471003 2.558104 2.514661 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7.967149 6.458434 5.714464 4.266436 8.638680 3.664988 2.512986 6.677024 3.775401 6.067458 8.001858 1.448848 4.802851 2.891786 2.469034 0.000000 9.515021 9.878489 3.668146 8.956542 7.478350 6.557998 5.120099 9.471805 4.810563 2.876502 7.308573 4.283611 7.255355 8.661340 2.457805 6.059331 2.504399 1.451834 1.377678 0.000000 8.462637 8.350963 5.021092 7.923272 6.770044 5.417259 4.450400 7.845908 5.248532 2.544578 5.360426 3.028407 7.293718 6.596832 3.852694 6.663220 1.426490 2.459576 4.316722 3.792813 0.000000 10.627837 10.711209 5.665226 10.091363 8.743275 7.550951 6.273752 10.273015 6.493795 3.814656 7.856130 5.016912 8.880970 9.169245 4.304357 7.890740 2.479937 1.426496 3.761896 2.496775 2.821226 0.000000 9.805534 9.625088 6.252786 9.291884 8.167078 6.804149 5.853179 9.141010 6.603095 3.828044 6.653414 4.431689 8.693752 7.832897 4.991879 8.028239 2.467541 2.836954 5.148610 4.288769 1.403910 2.439907 0.000000 10.819104 10.741618 6.529089 10.300215 9.066263 7.765305 6.646085 10.285159 7.143833 4.332276 7.806532 5.267698 9.412573 9.046915 5.179630 8.575005 2.863010 2.461325 4.929579 3.785149 2.451005 1.401845 1.422160 0.000000 2.131594 2.409341 6.199101 1.108866 2.162160 3.397043 4.602481 2.146154 4.860291 7.064821 3.866402 5.888757 2.680504 3.435437 7.141576 4.056263 8.405123 9.563505 8.509730 9.577602 8.790910 10.857216 10.170520 11.134575 0.000000 2.387864 2.129695 7.566483 2.141221 3.453148 3.901651 5.352760 1.108235 6.204352 7.631759 3.343050 6.251430 4.661198 2.159400 8.166322 5.894704 8.721993 10.069824 9.613056 10.438411 8.693746 11.184608 9.957436 11.143116 2.596164 0.000000 4.503806 4.283754 5.207623 3.974734 3.458640 2.219367 2.793210 3.501896 4.238614 4.067065 1.095364 2.713116 4.679940 2.121014 5.127381 4.992615 4.789575 6.217623 6.485596 6.922984 4.515870 7.154924 5.737413 6.962975 4.961709 4.228887 0.000000 5.832525 5.758674 3.940407 5.234579 4.174178 2.777150 2.175892 5.165556 3.451776 2.165401 2.693367 1.092786 4.934942 3.993992 3.445305 4.664928 2.773798 4.199114 4.670308 4.952251 2.704722 5.177442 4.058290 5.131486 6.127769 6.035645 2.022784 0.000000 3.318243 4.458855 4.562849 2.714076 2.182340 3.449994 3.947465 4.155476 3.446032 6.172761 4.658068 5.367647 1.097384 4.927939 5.773184 2.161324 7.634408 8.529943 6.963201 8.205159 8.390154 9.926962 9.789639 10.493244 2.448509 4.814552 5.616351 6.016159 0.000000 3.967207 3.022417 7.173045 3.516994 3.976353 3.481369 4.693505 2.243144 5.970396 6.436946 2.140711 5.042360 5.405361 1.097245 7.358020 6.244495 7.213046 8.641674 8.770000 9.309960 6.855848 9.558370 7.980374 9.278432 4.350363 2.493653 2.445947 4.444078 6.007229 0.000000 5.291737 6.291169 2.589904 4.719464 3.466282 3.965992 3.474749 5.987816 2.168731 4.850006 5.436056 4.620949 2.183417 6.243410 3.950487 1.093594 6.275604 6.828224 4.843655 6.187574 7.357752 8.254286 8.677100 9.078899 4.780550 6.835315 6.068156 5.593203 2.527364 7.323120 0.000000 8.871725 9.493785 2.576228 8.318310 6.802813 6.257718 4.850519 9.136229 3.949113 3.482337 7.365580 4.618530 6.187346 8.649801 2.173678 4.831735 3.984874 3.476032 1.093762 2.170054 5.410265 4.664326 6.220971 5.913660 8.757298 10.107670 7.297166 5.591965 6.965078 9.490854 4.623822 0.000000 10.547088 10.937197 4.550889 10.001353 8.510742 7.632874 6.188736 10.551563 5.780176 3.972769 8.404556 5.380069 8.205222 9.756807 3.456636 6.953809 3.483171 2.193215 2.151371 1.096461 4.651054 2.701607 4.898238 4.099987 10.593121 11.521187 8.013386 6.033269 9.113578 10.404574 6.963907 2.518462 0.000000 0.991230 4.384599 5.948075 2.033406 2.523094 3.481546 4.488134 3.256683 4.702275 6.792332 4.020048 5.699697 2.913659 3.930243 6.843950 4.021595 8.100775 9.211589 8.163077 9.207823 8.516976 10.490335 9.873083 10.791552 2.515748 3.369114 4.931672 5.977425 2.887480 4.793373 4.718109 8.407073 10.200537 0.000000 7.760974 7.541222 5.209443 7.229597 6.211562 4.812098 4.092910 7.004819 5.145695 2.790271 4.517996 2.723467 6.923434 5.680625 4.234883 6.492543 2.191387 3.459724 4.988852 4.689133 1.094764 3.915673 2.153341 3.433032 8.138006 7.806883 3.585502 2.037425 8.014485 5.850228 7.310575 6.063084 5.624072 7.916730 0.000000 4.385167 0.991020 7.470427 3.256297 3.941422 4.077893 5.315505 2.037763 6.215392 7.338410 3.478094 6.028746 5.072368 2.518323 7.941255 6.090060 8.322185 9.646042 9.336474 10.072500 8.237802 10.694891 9.439460 10.611660 3.389397 2.553631 4.215915 5.758048 5.363939 2.738429 7.022874 9.878605 11.136202 5.204538 7.372094 0.000000 11.540284 11.679079 6.241172 11.008233 9.618397 8.483634 7.152998 11.261339 7.213326 4.682775 8.874945 5.968391 9.643437 10.200968 4.916254 8.564882 3.466467 2.177624 4.076986 2.702814 3.917611 1.096426 3.438493 2.171849 11.738960 12.187241 8.210519 6.215751 10.658736 10.622827 8.814994 4.798530 2.443053 11.347903 5.012097 11.690343 0.000000 10.173979 9.864366 7.180195 9.686462 8.681833 7.283817 6.498269 9.376100 7.398577 4.710499 6.917365 5.087141 9.346705 7.986639 5.970400 8.800744 3.455936 3.932317 6.220527 5.384132 2.168340 3.431497 1.095364 2.184846 10.599872 10.127878 5.916086 4.508017 10.442331 7.983574 9.521517 7.299539 5.975618 10.327000 2.471785 9.585065 4.343720 0.000000 11.851909 11.726754 7.601431 11.346966 10.137348 8.821031 7.729429 11.278924 8.238208 5.427427 8.794075 6.341360 10.505190 10.001346 6.245622 9.668837 3.958143 3.454862 5.896901 4.667322 3.441206 2.172280 2.186786 1.095156 12.192902 12.116760 7.907473 6.145101 11.586986 10.166691 10.161216 6.831233 4.794719 11.840493 4.330859 11.551607 2.508913 2.516033 0.000000 C21H15NO2 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 0 298.2301999999998 AuxInfo=1/0/N:24,23,22,21,20,13,11,19,16,14,12,18,17,6,5,10,7,15,9,8,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2/rA:39OON2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s6;s2s4;s3s7;;s6;s7s10;s5;s8s11;s3s10;s9s13;s10;s17;s15;s18s19;s17;s18;s21;s22s23;s4;s8;s11;s12;s13;s14;s16;s19;s20;s1;s21;s2;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5526680 0.1248697 0.1061570 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= 15225 NPrTT= 79155 LenC2= 12805 LenP2D= 40979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 2.93D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 262 262 263 263 263 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1012.82991160673 -1012.92989480528 -0.099983198550 -1013.07338674229 -0.143491937009 -1013.09588235785 -0.022495615565 -1013.10652411795 -0.010641760094 -1013.11072265267 -0.004198534727 -1013.11087970423 -0.000157051556 -1013.11092093916 -0.000041234933 -1013.11092372165 -0.000002782490 -1013.11096176037 -0.000038038717 -1013.11098104357 -0.000019283197 -1013.11097814428 0.000002899285 -1013.11098145358 -0.000003309297 -1013.11098153878 -0.000000085200 -1013.11098154031 -0.000000001536 -1013.11098154055 -0.000000000238 -1013.11098154059 -0.000000000042 -1013.11098154063 -0.000000000035 -1013.11098154 18 1.008097240752e+03 -6.023960250960e+03 2.169961139064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241012 IEndB= 241012 NGot= 402653184 MDV= 402501983 LenX= 402501983 LenY= 402428642 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 1.54D+03 2.36D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 2.68D+02 3.08D+00. 117 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.73D+00 9.25D-02. 117 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 9.29D-04 3.98D-03. 99 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.43D-07 2.89D-05. 18 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.98D-11 4.38D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 5.14D-15 4.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 587 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.337 16.136 276.262 0.035 5.578 110.386 907.073 43.061 662.256 -0.594 24.078 182.622 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5898.200S 2017-07-20T17:32:53.000+02:00 -18.76366 -18.76347 -14.00002 -9.95846 -9.95798 -9.95052 -9.94879 -9.93461 -9.93414 -9.93206 -9.93203 -9.92862 -9.92824 -9.92495 -9.92146 -9.91945 -9.91874 -9.91841 -9.91828 -9.91769 -9.91674 -9.91618 -9.91316 -9.91118 -0.93440 -0.92218 -0.87331 -0.80405 -0.79486 -0.75453 -0.74441 -0.73626 -0.70933 -0.68807 -0.67937 -0.66531 -0.65903 -0.60662 -0.59211 -0.57552 -0.56288 -0.55441 -0.54591 -0.51687 -0.49466 -0.48574 -0.47786 -0.47277 -0.45638 -0.45264 -0.43166 -0.41998 -0.41420 -0.40783 -0.39854 -0.39362 -0.38975 -0.38543 -0.38337 -0.37541 -0.37257 -0.37063 -0.35727 -0.35187 -0.34406 -0.33715 -0.32214 -0.31902 -0.31288 -0.30347 -0.29741 -0.29510 -0.28267 -0.28110 -0.26182 -0.24993 -0.22673 -0.22438 -0.22120 -0.21155 -0.20938 -0.19321 -0.11119 -0.07808 -0.07344 -0.04613 -0.03139 0.00376 0.00719 0.04302 0.05145 0.06530 0.06775 0.09531 0.10074 0.10579 0.10642 0.11630 0.12128 0.12392 0.12664 0.13270 0.13437 0.13572 0.14694 0.14842 0.15944 0.16400 0.17923 0.18074 0.18149 0.18559 0.19149 0.19929 0.20204 0.20879 0.21817 0.22601 0.23462 0.23680 0.24419 0.24947 0.25199 0.26417 0.26597 0.26935 0.27366 0.28604 0.29014 0.29652 0.29856 0.30163 0.30945 0.31669 0.31851 0.32689 0.32855 0.33244 0.33832 0.34274 0.34584 0.35053 0.35441 0.36032 0.36234 0.36558 0.36840 0.36983 0.37205 0.37508 0.38104 0.38330 0.39108 0.39521 0.39788 0.40324 0.41030 0.41392 0.41931 0.42677 0.43335 0.43446 0.44484 0.45062 0.45402 0.46839 0.47864 0.48216 0.48839 0.49239 0.50976 0.51689 0.52318 0.53383 0.54774 0.55185 0.55891 0.57320 0.58028 0.58525 0.59030 0.60835 0.61544 0.62042 0.63374 0.64235 0.64669 0.65622 0.65753 0.66251 0.67498 0.69190 0.70009 0.71196 0.72965 0.75142 0.75938 0.78105 0.79914 0.80791 0.81103 0.82906 0.86736 0.87375 0.88562 0.89734 0.91693 0.92968 0.93138 0.94316 0.94917 0.95526 0.97447 0.97859 0.99014 0.99760 1.00415 1.00943 1.01410 1.02244 1.04395 1.04673 1.06439 1.08312 1.12287 1.13447 1.15481 1.17294 1.17987 1.19424 1.20617 1.21922 1.23431 1.26352 1.27303 1.29164 1.33240 1.35945 1.40345 1.42674 1.44727 1.45803 1.52456 1.54436 1.67950 1.76206 22.25050 22.41322 22.47033 22.48869 22.54617 22.56311 22.56538 22.58015 22.61809 22.64033 22.64371 22.65668 22.67558 22.69223 22.72336 22.73070 22.75198 22.75840 22.76753 22.80170 22.81105 31.57503 41.50621 41.52048 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 O O N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.445078 -0.449242 -0.009490 -0.307575 0.335044 0.188208 0.271840 -0.184900 -0.127333 0.294749 -0.320208 -0.399863 -0.405216 -0.248550 -0.149625 -0.353468 0.234941 0.416448 -0.345868 -0.455426 -0.381346 -0.439246 -0.264938 -0.243599 0.239165 0.233252 0.215123 0.225476 0.247683 0.230689 0.269084 0.267640 0.241617 0.346657 0.221826 0.344538 0.243527 0.230885 0.232578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O N C C C C C C C C C C C C C C C C C C C C C -0.098421 -0.104704 -0.009490 -0.068410 0.335044 0.188208 0.271840 0.048352 -0.127333 0.294749 -0.105085 -0.174387 -0.157533 -0.017861 -0.149625 -0.084385 0.234941 0.416448 -0.078228 -0.213809 -0.159520 -0.195719 -0.034052 -0.011020 0.00000 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