Gaussian 09 GINC-KIMIK2062 CBGUSER 000146785 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 321.0993609999998 0 1 AuxInfo=1/0/N:18,17,20,15,14,19,16,21,22,13,11,10,12,9,4,5,6,7,8,2,3,1/E:(17,18)/CRV:3.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1,19.1,22.4/rA:36P4OOOO1OOO1NNN2N2NCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;s2;s2s9;s9s10;s3s14;s4s14;s11s16;s9s11;s5s12s19;s10s12s13;s14;s15;s15;s17;s17;s18;s18;s20;s10;s4;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12857.inp" -scrdir="/scratch/" chk=000146785.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 000146785 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 31 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 1 1 2 2 3 4 4 5 6 7 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 3 6 7 8 14 15 17 18 32 21 35 36 15 16 20 16 22 31 19 20 21 22 22 33 34 17 18 23 24 25 19 26 27 28 29 21 30 1.6158 1.6171 1.6171 1.5008 1.4211 1.4209 1.4238 1.4237 0.9725 1.225 0.981 0.9809 1.4418 1.3531 1.377 1.3355 1.3936 1.0149 1.3665 1.3225 1.4004 1.3205 1.3719 1.0142 1.0142 1.5244 1.5231 1.097 1.0954 1.0919 1.3644 1.092 1.0964 1.0949 1.0945 1.4493 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 14 1 18 1 1 15 15 16 16 16 22 19 21 22 22 33 2 2 2 17 17 18 2 2 2 9 9 24 9 9 10 3 3 3 14 14 26 4 4 4 14 14 28 11 11 16 9 9 11 5 5 12 10 10 12 1 1 1 1 1 1 2 3 4 6 7 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 8 7 8 8 15 17 32 35 36 16 20 20 22 31 31 20 22 33 34 34 17 18 23 18 23 23 9 24 25 24 25 25 10 19 19 14 26 27 26 27 27 14 28 29 28 29 29 16 21 21 11 30 30 12 19 19 12 13 13 103.7997 102.6949 115.0989 103.2949 115.3156 114.9784 111.45 118.2821 107.0234 118.934 118.9392 128.1172 126.3852 105.4977 115.9098 123.5998 120.4898 104.2604 121.2475 121.4494 121.156 117.3946 108.7186 107.9719 108.7188 111.4427 110.7143 109.194 107.5092 111.098 113.7308 108.3115 105.7039 110.1752 129.542 107.1217 123.3363 109.8425 110.5548 108.1786 113.717 108.3326 105.9847 108.9365 107.0714 108.7333 111.4498 111.1994 109.3259 110.6401 128.9385 120.4213 112.4801 122.0747 125.4451 123.8337 121.5129 114.6534 124.4318 113.392 122.1762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 3 7 8 3 6 8 15 15 15 14 14 14 1 1 1 32 32 32 16 16 16 20 20 20 15 15 20 20 15 15 16 16 22 22 31 31 16 16 31 31 20 20 19 19 22 22 21 21 33 33 34 34 2 2 2 18 18 18 23 23 23 2 2 2 17 17 17 23 23 23 9 9 10 10 11 11 16 16 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 19 3 3 3 6 6 6 7 7 7 14 14 14 15 15 15 17 17 17 18 18 18 15 15 15 15 15 15 16 16 16 16 20 20 20 20 16 16 16 16 22 22 22 22 19 19 20 20 21 21 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 17 17 17 35 35 35 36 36 36 17 18 23 9 24 25 14 26 27 14 28 29 2 24 25 2 24 25 10 19 10 19 11 30 11 30 9 19 9 19 12 13 12 13 16 21 9 30 5 19 10 13 10 12 10 12 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 11 21 11 21 5 12 5 12 53.0373 -54.3039 179.9984 175.788 -77.3204 48.9627 -173.8129 78.461 -48.037 58.951 179.9952 -61.6553 178.7636 60.4148 -64.5751 -179.9958 -53.6972 61.9408 179.8 -59.5503 58.4648 89.9517 -149.9166 -31.8548 -89.9976 30.1341 148.1959 0.0957 -179.9456 -179.9467 0.0121 179.9311 0.026 -0.0275 -179.9326 179.9677 0.0149 -0.3324 179.7148 -0.0061 179.9371 -179.716 0.2272 -0.0222 179.9636 0.0305 179.9318 -179.9523 -0.0049 0.0017 -179.9368 -0.0139 179.9307 -179.96 -0.0154 58.6702 -65.8176 176.6381 -60.2172 175.295 57.7506 178.0371 53.5493 -63.995 59.4633 -58.4578 179.2819 178.7954 60.8743 -61.386 -58.5818 -176.5029 61.2368 0.0061 -179.981 179.968 -0.0191 -0.0227 -179.9714 179.9618 0.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 11523 LenP2D= 35867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.34D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00280 0.00329 0.00529 0.00641 0.00804 0.01212 0.01380 0.01673 0.01770 0.01999 0.02049 0.02150 0.02191 0.02264 0.02324 0.02572 0.02778 0.03183 0.03871 0.04598 0.05013 0.05286 0.05411 0.05977 0.06284 0.06379 0.06961 0.07319 0.07845 0.07926 0.11343 0.11472 0.11648 0.12297 0.13519 0.13569 0.13958 0.14190 0.14751 0.15591 0.15698 0.15860 0.15992 0.16012 0.16351 0.16802 0.17086 0.18846 0.19438 0.22154 0.22460 0.23124 0.23528 0.24152 0.24845 0.24945 0.25012 0.25085 0.25894 0.26771 0.27560 0.31360 0.32757 0.33942 0.34008 0.34085 0.34217 0.34425 0.34631 0.34794 0.35553 0.35821 0.37295 0.37838 0.40123 0.41649 0.42270 0.42521 0.43335 0.44215 0.45135 0.45290 0.45546 0.46010 0.46425 0.47313 0.47855 0.49742 0.51165 0.51222 0.51335 0.52567 0.53206 0.55340 0.59064 0.60552 0.62765 0.74138 0.92807 3.59391 91.31144 RFO step: Lambda=-4.12854283D-07. 1 2 3 0.00110885 0.00000128 0.00000000 0.00000109 0.00000004 0.00000004 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 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 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 3.22160 3.21683 3.24895 2.98717 2.78602 2.78598 2.82635 2.75349 1.87537 2.38351 1.87059 1.87456 2.72584 2.63409 2.69307 2.61416 2.68485 1.94249 2.67123 2.51942 2.70930 2.51000 2.60222 1.93996 1.92293 2.90424 2.90964 2.10366 2.09178 2.09721 2.65082 2.08479 2.09125 2.09617 2.08460 2.79574 2.05624 1.73971 1.88351 1.92911 1.73909 2.11442 2.02532 2.03137 2.11561 1.87583 2.04846 2.01207 2.20698 2.23568 1.84042 2.00126 2.12004 2.14489 1.84471 2.15566 2.16653 2.00640 2.09496 1.97465 1.80875 1.91987 1.98374 1.87736 1.89816 1.86372 1.93932 1.91248 1.90316 1.93136 1.91346 2.24285 1.87183 2.16848 1.87549 1.87823 1.91559 1.97725 1.91620 1.90014 1.93132 1.95148 1.84431 1.90357 1.92201 1.91055 1.91149 2.28115 2.09047 1.95617 2.12221 2.20478 2.11967 2.18239 1.98110 2.16832 2.02234 2.09249 0.72938 -1.07732 2.97423 -3.00585 -1.08224 1.16115 -1.70371 2.77234 0.47141 1.18048 -2.94628 -0.91945 -2.88493 1.32476 -0.79242 2.82659 -1.32167 0.74362 -1.02366 1.10210 -3.10383 1.01859 3.11547 -1.06171 -2.14045 -0.04357 2.06243 -0.03773 3.11230 3.11811 -0.01504 -3.10951 0.02461 0.01753 -3.13155 3.12122 -0.03013 -0.21210 2.91975 0.01683 -3.13416 -2.92998 0.20221 0.00230 -3.12611 -0.01226 3.13724 3.10209 -0.04666 0.02333 -3.10851 0.20739 -2.94317 -3.12192 0.01071 0.83967 -1.23262 2.92224 -1.21713 2.99377 0.86545 2.96366 0.89138 -1.23695 1.07471 -1.07897 3.10733 -3.05802 1.07148 -1.02541 -0.96739 -3.12108 1.06523 0.00843 3.13851 -3.12518 0.00491 0.01075 -3.12339 -3.11654 0.03251 0.00000 0.00001 0.00001 -0.00009 0.00017 0.00020 -0.00001 0.00000 0.00000 -0.00005 0.00000 0.00001 0.00008 0.00011 0.00000 0.00001 0.00012 -0.00002 -0.00010 -0.00010 -0.00009 -0.00008 -0.00003 -0.00002 0.00000 -0.00006 0.00002 -0.00001 -0.00002 -0.00002 0.00007 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00006 0.00001 0.00007 -0.00004 0.00021 0.00006 -0.00003 0.00002 -0.00003 0.00047 -0.00044 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 -0.00001 -0.00004 0.00034 -0.00004 -0.00016 -0.00027 0.00006 0.00006 0.00031 -0.00030 0.00012 -0.00024 0.00008 0.00003 0.00018 -0.00008 -0.00010 -0.00004 0.00012 -0.00012 0.00010 -0.00006 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00000 0.00006 -0.00013 0.00007 0.00006 -0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00011 -0.00014 0.00005 0.00003 0.00011 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00008 0.00038 0.00022 0.00019 -0.00036 -0.00010 -0.00002 -0.00019 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00044 0.00013 0.00007 0.00036 0.00005 -0.00001 0.00005 -0.00004 0.00012 0.00003 0.00001 0.00005 -0.00005 -0.00001 -0.00012 -0.00001 -0.00004 0.00006 0.00007 0.00012 -0.00001 0.00004 -0.00003 -0.00006 0.00005 0.00001 0.00005 -0.00004 -0.00005 -0.00010 0.00002 0.00006 -0.00002 0.00002 0.00020 0.00001 0.00000 0.00020 0.00001 0.00000 0.00025 0.00006 0.00005 -0.00014 -0.00013 -0.00014 0.00010 0.00011 0.00009 0.00005 0.00005 0.00004 0.00000 0.00002 -0.00009 -0.00007 0.00003 0.00012 0.00000 0.00009 -0.00018 0.00023 0.00028 -0.00003 -0.00001 0.00020 -0.00004 0.00009 0.00001 -0.00004 0.00000 0.00005 -0.00002 -0.00001 0.00001 -0.00001 0.00006 -0.00002 0.00001 0.00001 0.00006 -0.00005 -0.00007 0.00006 0.00001 -0.00001 0.00006 -0.00001 0.00001 0.00000 0.00002 0.00006 -0.00003 -0.00001 -0.00001 0.00003 0.00000 -0.00025 0.00014 0.00001 0.00009 0.00021 -0.00021 -0.00007 0.00019 -0.00010 -0.00009 -0.00038 0.00000 0.00002 -0.00003 0.00001 0.00005 -0.00011 -0.00001 0.00003 -0.00014 0.00001 -0.00004 0.00025 -0.00008 -0.00005 -0.00002 -0.00002 -0.00010 -0.00007 -0.00001 -0.00019 0.00007 0.00018 0.00002 -0.00001 0.00003 -0.00002 0.00017 -0.00001 -0.00007 -0.00005 0.00000 -0.00003 0.00003 0.00002 -0.00008 0.00000 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00003 0.00003 -0.00006 0.00000 0.00005 -0.00005 0.00000 -0.00015 0.00015 -0.00107 -0.00111 -0.00096 0.00090 0.00101 0.00097 -0.00158 -0.00139 -0.00160 -0.00100 -0.00094 -0.00112 0.00056 0.00052 0.00063 0.00081 0.00084 0.00076 0.00055 0.00059 0.00060 0.00094 0.00093 0.00111 0.00012 0.00011 0.00030 -0.00036 -0.00060 0.00031 0.00007 0.00072 0.00111 0.00004 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-0.00091 0.00040 -0.00001 0.00097 0.00140 0.00004 0.00048 -0.00013 0.00034 -0.00058 -0.00011 0.00004 -0.00010 0.00048 0.00033 0.00006 0.00036 -0.00006 -0.00052 -0.00005 -0.00024 -0.00008 0.00008 0.00102 0.00088 -0.00007 -0.00021 0.00074 0.00062 0.00065 0.00079 0.00067 0.00070 0.00086 0.00074 0.00077 0.00004 0.00015 0.00000 0.00030 0.00041 0.00026 0.00033 0.00045 0.00030 -0.00003 -0.00029 -0.00041 -0.00068 0.00006 0.00026 0.00039 0.00058 3.22142 3.21706 3.24920 2.98707 2.78606 2.78626 2.82630 2.75358 1.87540 2.38344 1.87060 1.87461 2.72573 2.63405 2.69306 2.61412 2.68498 1.94245 2.67123 2.51942 2.70936 2.50990 2.60221 1.94001 1.92294 2.90417 2.90969 2.10365 2.09174 2.09717 2.65079 2.08481 2.09121 2.09613 2.08457 2.79575 2.05623 1.73958 1.88357 1.92916 1.73932 2.11454 2.02502 2.03147 2.11587 1.87566 2.04843 2.01153 2.20693 2.23569 1.84046 2.00129 2.12007 2.14474 1.84474 2.15569 2.16642 2.00648 2.09481 1.97499 1.80853 1.91974 1.98372 1.87745 1.89807 1.86358 1.93926 1.91246 1.90314 1.93151 1.91354 2.24286 1.87182 2.16847 1.87563 1.87820 1.91547 1.97736 1.91617 1.90008 1.93134 1.95137 1.84424 1.90360 1.92207 1.91062 1.91148 2.28114 2.09049 1.95612 2.12228 2.20476 2.11968 2.18240 1.98108 2.16827 2.02227 2.09260 0.72779 -1.07912 2.97273 -3.00531 -1.08162 1.16166 -1.70674 2.76934 0.46828 1.17921 -2.94753 -0.92098 -2.88464 1.32520 -0.79204 2.82803 -1.32004 0.74509 -1.02235 1.10338 -3.10257 1.02000 3.11671 -1.06029 -2.14014 -0.04343 2.06276 -0.03823 3.11140 3.11851 -0.01505 -3.10854 0.02600 0.01757 -3.13107 3.12109 -0.02978 -0.21267 2.91964 0.01687 -3.13426 -2.92951 0.20254 0.00236 -3.12576 -0.01232 3.13673 3.10204 -0.04689 0.02325 -3.10843 0.20841 -2.94229 -3.12199 0.01050 0.84040 -1.23200 2.92289 -1.21634 2.99445 0.86615 2.96452 0.89212 -1.23618 1.07475 -1.07882 3.10733 -3.05772 1.07189 -1.02515 -0.96705 -3.12063 1.06552 0.00840 3.13822 -3.12559 0.00423 0.01081 -3.12313 -3.11615 0.03309 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000471 0.000116 0.009557 0.001109 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.550983e-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 1 1 1 1 2 2 3 4 4 5 6 7 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 20 3 6 7 8 14 15 17 18 32 21 35 36 15 16 20 16 22 31 19 20 21 22 22 33 34 17 18 23 24 25 19 26 27 28 29 21 30 1.7048 1.7023 1.7193 1.5807 1.4743 1.4743 1.4956 1.4571 0.9924 1.2613 0.9899 0.992 1.4425 1.3939 1.4251 1.3834 1.4208 1.0279 1.4136 1.3332 1.4337 1.3282 1.377 1.0266 1.0176 1.5369 1.5397 1.1132 1.1069 1.1098 1.4028 1.1032 1.1066 1.1092 1.1031 1.4794 1.0881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 3 6 6 7 14 1 18 1 1 15 15 16 16 16 22 19 21 22 22 33 2 2 2 17 17 18 2 2 2 9 9 24 9 9 10 3 3 3 14 14 26 4 4 4 14 14 28 11 11 16 9 9 11 5 5 12 10 10 12 1 1 1 1 1 1 2 3 4 6 7 9 9 9 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 7 8 7 8 8 15 17 32 35 36 16 20 20 22 31 31 20 22 33 34 34 17 18 23 18 23 23 9 24 25 24 25 25 10 19 19 14 26 27 26 27 27 14 28 29 28 29 29 16 21 21 11 30 30 12 19 19 12 13 13 99.6782 107.9171 110.5296 99.6426 121.1476 116.0423 116.3889 121.2157 107.477 117.3681 115.2828 126.4508 128.0953 105.4482 114.6635 121.4691 122.893 105.6939 123.5104 124.1331 114.9582 120.0324 113.1392 103.6336 110.0005 113.6599 107.5645 108.7568 106.7833 111.1146 109.5768 109.0433 110.6586 109.6331 128.5056 107.248 124.2446 107.4579 107.6147 109.7553 113.2883 109.7903 108.87 110.6567 111.8118 105.6711 109.0666 110.1228 109.4662 109.5206 130.7003 119.7751 112.0801 121.5938 126.3245 121.4482 125.0416 113.5087 124.2354 115.8718 119.8906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 6 7 8 3 7 8 3 6 8 15 15 15 14 14 14 1 1 1 32 32 32 16 16 16 20 20 20 15 15 20 20 15 15 16 16 22 22 31 31 16 16 31 31 20 20 19 19 22 22 21 21 33 33 34 34 2 2 2 18 18 18 23 23 23 2 2 2 17 17 17 23 23 23 9 9 10 10 11 11 16 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 19 19 19 3 3 3 6 6 6 7 7 7 14 14 14 15 15 15 17 17 17 18 18 18 15 15 15 15 15 15 16 16 16 16 20 20 20 20 16 16 16 16 22 22 22 22 19 19 20 20 21 21 22 22 22 22 22 22 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 17 17 17 35 35 35 36 36 36 17 18 23 9 24 25 14 26 27 14 28 29 2 24 25 2 24 25 10 19 10 19 11 30 11 30 9 19 9 19 12 13 12 13 16 21 9 30 5 19 10 13 10 12 10 12 3 26 27 3 26 27 3 26 27 4 28 29 4 28 29 4 28 29 11 21 11 21 5 12 5 41.7903 -61.726 170.4108 -172.2222 -62.008 66.5293 -97.6152 158.8433 27.0099 67.6368 -168.8094 -52.6805 -165.2941 75.9034 -45.4024 161.9514 -75.7258 42.6062 -58.6515 63.1456 -177.8365 58.3607 178.5031 -60.8317 -122.6388 -2.4964 118.1687 -2.1615 178.3219 178.6546 -0.862 -178.1616 1.4098 1.0043 -179.4243 178.8325 -1.7261 -12.1522 167.2893 0.9642 -179.5742 -167.8757 11.5858 0.132 -179.1132 -0.7023 179.7509 177.7368 -2.6732 1.3366 -178.1046 11.8825 -168.631 -178.8729 0.6136 48.1094 -70.6237 167.4321 -69.7363 171.5306 49.5865 169.8052 51.0722 -70.872 61.5766 -61.8206 178.0367 -175.2116 61.3912 -58.7514 -55.4272 -178.8244 61.0329 0.4829 179.8236 -179.0594 0.2813 0.6156 -178.9571 -178.5647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 321.0993609999998 AuxInfo=1/0/N:18,17,20,15,14,19,16,21,22,13,11,10,12,9,4,5,6,7,8,2,3,1/E:(17,18)/CRV:3.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1,19.1,22.4/rA:36P4OOOO1OOO1NNN2N2NCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;s2;s2s9;s9s10;s3s14;s4s14;s11s16;s9s11;s5s12s19;s10s12s13;s14;s15;s15;s17;s17;s18;s18;s20;s10;s4;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.311619 0.000000 1.615761 2.792994 0.000000 5.771821 2.768530 4.201848 0.000000 8.665980 6.495030 7.944769 8.570522 0.000000 1.617095 4.583300 2.544042 6.566099 8.344557 0.000000 1.617056 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.0993609999998 AuxInfo=1/0/N:18,17,20,15,14,19,16,21,22,13,11,10,12,9,4,5,6,7,8,2,3,1/E:(17,18)/CRV:3.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1,19.1,22.4/rA:36P4OOOO1OOO1NNN2N2NCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;s2;s2s9;s9s10;s3s14;s4s14;s11s16;s9s11;s5s12s19;s10s12s13;s14;s15;s15;s17;s17;s18;s18;s20;s10;s4;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.502890 0.000000 1.704799 2.805218 0.000000 5.897332 2.796074 4.387930 0.000000 8.133380 6.509870 7.343650 8.601602 0.000000 1.702273 5.069847 2.603809 6.711211 8.836042 0.000000 1.719271 5.387390 2.768688 6.013820 9.649758 2.614205 0.000000 1.580741 5.198693 2.700962 6.746126 7.407973 2.860093 2.800176 0.000000 5.627900 2.341429 4.192476 4.894113 4.685009 5.982460 6.959156 5.888367 0.000000 4.097830 3.123925 3.166944 5.508568 4.179515 4.883279 5.591901 3.797898 2.501534 0.000000 7.510796 4.475802 6.239466 6.661365 3.125694 7.937876 8.949102 7.407782 2.288415 3.629141 0.000000 5.971816 5.366985 5.429542 7.520218 2.352293 6.819910 7.472995 5.102765 4.128216 2.430254 3.812303 0.000000 4.086199 5.164708 4.065103 7.094520 4.692920 5.177539 5.482441 2.920582 4.860735 2.371121 5.534115 2.341670 0.000000 4.050511 1.474299 2.445003 2.465095 7.882532 4.492112 4.551599 5.122678 3.696219 4.146450 5.912102 6.517434 5.862811 0.000000 5.058154 1.474279 3.497515 4.084691 6.082026 5.245060 6.204031 5.696942 1.442454 3.113433 3.680975 5.225667 5.409495 2.505825 0.000000 5.237472 2.976440 4.048396 5.483583 3.670723 5.810862 6.694542 5.131694 1.393902 1.383356 2.300213 2.749955 3.603487 4.293471 2.532352 0.000000 2.790369 2.513215 1.495638 3.846685 8.170702 2.983728 3.373877 4.094940 4.262127 4.102303 6.515079 6.510320 5.449026 1.536858 3.129390 4.593275 0.000000 4.492969 2.369478 3.067368 1.457086 8.434298 5.321418 4.574788 5.452468 4.691974 4.827828 6.708329 7.018950 6.221422 1.539717 3.751371 5.104629 2.575248 0.000000 6.519279 4.208471 5.421793 6.523367 2.433613 7.094898 8.008603 6.214678 2.251709 2.462790 1.413555 2.436472 4.145658 5.605161 3.655182 1.402752 5.991562 6.332473 0.000000 7.038899 3.536380 5.615979 5.746003 4.365186 7.347118 8.382415 7.215344 1.425111 3.601935 1.333222 4.561450 5.834107 4.910714 2.578405 2.243247 5.620431 5.823710 2.189789 0.000000 6.904749 5.360297 6.084193 7.554504 1.261302 7.617311 8.422072 6.259288 3.653260 2.919283 2.629514 1.433698 3.685194 6.691389 4.985627 2.493518 6.922786 7.279829 1.479444 3.645011 0.000000 4.651893 4.482304 4.145643 6.651424 3.570259 5.569237 6.149388 3.850294 3.709681 1.420763 4.161989 1.328236 1.377036 5.463276 4.510785 2.360622 5.310377 5.970615 2.768964 4.538033 2.433593 0.000000 4.908036 2.129665 3.395876 2.674916 8.573301 5.055705 5.307137 6.096737 4.094275 5.022680 6.291731 7.386997 6.880448 1.113210 2.732207 4.959278 2.152618 2.170774 6.206139 5.139665 7.419594 6.395663 0.000000 5.997699 2.138812 4.418394 4.186363 6.729290 6.044282 7.024538 6.749788 2.085159 4.175774 3.975450 6.156258 6.500333 2.922064 1.106922 3.409365 3.756036 4.134290 4.308772 2.684343 5.735815 5.548133 2.725157 0.000000 4.489333 2.121695 3.124556 4.748794 6.436716 4.389466 5.726288 5.219912 2.107571 3.163829 4.274242 5.363285 5.280854 2.674956 1.109794 2.878818 2.723834 4.118246 4.082602 3.285949 5.295754 4.530796 2.892859 1.811747 0.000000 3.136215 2.909953 2.110136 4.669384 8.173283 2.755850 3.958125 4.414454 4.156204 4.231676 6.393764 6.610841 5.698815 2.218037 2.982156 4.590253 1.103222 3.543405 5.953489 5.459179 6.943299 5.468060 2.476501 3.529996 2.242537 0.000000 2.924953 3.447085 2.140203 4.091386 9.219464 3.031475 2.919030 4.412167 5.349871 5.104491 7.607215 7.475152 6.203097 2.176755 4.169596 5.676217 1.106641 2.750853 7.075873 6.691521 7.966493 6.230507 2.556871 4.677976 3.767942 1.797628 0.000000 4.029452 2.606502 2.741470 2.134150 7.950930 5.167647 4.152820 4.746567 4.734612 4.341080 6.618180 6.380679 5.418992 2.171863 4.052424 4.839173 2.830517 1.109243 6.039800 5.921315 6.797372 5.307398 3.086691 4.659716 4.396320 3.873662 3.074222 0.000000 4.663249 3.351128 3.501215 2.051417 9.492279 5.387867 4.357713 5.794239 5.691109 5.755557 7.770442 7.983104 6.980636 2.180891 4.629175 6.121101 2.823625 1.103121 7.387836 6.843358 8.319244 6.870198 2.512364 4.932917 4.845404 3.803281 2.547337 1.806335 0.000000 7.753673 3.924741 6.255510 5.867567 5.288226 7.944837 9.014550 8.084133 2.199936 4.599041 2.163362 5.646056 6.882753 5.177400 2.892742 3.279422 6.018513 6.115635 3.252192 1.088113 4.678924 5.607993 5.179120 2.552965 3.641938 5.801897 7.039055 6.387940 7.082311 0.000000 3.207884 2.609743 2.153912 4.879613 5.191806 4.096256 4.629125 3.163757 2.803661 1.027921 4.403051 3.352104 2.615463 3.356536 2.919647 2.110676 3.174586 4.011887 3.381899 4.114390 3.933937 2.159034 4.314611 4.021329 2.862373 3.439472 4.128637 3.513245 4.863251 4.997224 0.000000 6.051311 2.382108 4.450120 0.992406 7.750539 6.897374 6.417222 6.738722 4.184608 4.963747 5.781621 6.840179 6.683412 2.614360 3.593719 4.777218 4.071394 1.994120 5.704658 4.920718 6.754291 6.090277 2.919007 3.708674 4.423215 4.799088 4.550368 2.402702 2.872054 5.065949 4.487665 0.000000 3.130925 4.998957 3.378317 6.841495 5.630838 4.289810 4.507790 1.894268 5.072288 2.617395 6.113359 3.287086 1.026581 5.450254 5.349496 3.981482 4.829813 5.805414 4.785282 6.214419 4.551322 2.129914 6.480272 6.456388 5.089021 5.110675 5.474053 5.007741 6.446012 7.209398 2.466791 6.565208 0.000000 4.896898 6.140312 5.039146 7.990884 4.710764 5.984100 6.210801 3.552331 5.710768 3.275791 6.094821 2.478953 1.017570 6.863308 6.366793 4.384965 6.448019 7.153943 4.681526 6.561907 3.911814 2.028347 7.889020 7.445481 6.254369 6.695753 7.168373 6.299041 7.903686 7.635082 3.620223 7.558585 1.770581 0.000000 2.329554 6.058184 3.535139 7.614171 9.572164 0.989873 2.868201 3.241300 6.925344 5.728500 8.823430 7.507971 5.748990 5.435581 6.212493 6.702042 3.910312 6.200651 7.944713 8.272510 8.379493 6.279640 5.958454 6.993460 5.321645 3.661445 3.799502 6.025221 6.172174 8.876448 4.984009 7.843357 4.822750 6.457897 0.000000 2.323074 5.811278 3.307027 6.183125 9.797408 3.510569 0.991973 2.932559 7.415264 5.874225 9.307621 7.578212 5.492904 5.054218 6.762210 7.042447 4.073089 4.808353 8.301773 8.821627 8.601952 6.282633 5.887503 7.616089 6.397454 4.783091 3.650742 4.215038 4.588166 9.500040 4.943070 6.590090 4.541631 6.127118 3.714850 0.000000 0.3361480 0.1790229 0.1330465 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= 247 247 247 247 247 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 11608 LenP2D= 36189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.51D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 249 250 250 250 250 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1490.67419125536 -1488.97159797847 1.702593276885 -1490.50933365186 -1.537735673390 -1488.83613900383 1.673194648031 -1491.37368566969 -2.537546665862 -1491.36155194261 0.012133727080 -1491.37639956684 -0.014847624228 -1491.38123694997 -0.004837383126 -1491.38130174575 -0.000064795786 -1491.38132180506 -0.000020059307 -1491.38132698033 -0.000005175265 -1491.38128989792 0.000037082402 -1491.38129132715 -0.000001429225 -1491.38129041790 0.000000909254 -1491.38129180175 -0.000001383858 -1491.38129182768 -0.000000025927 -1491.38129182885 -0.000000001170 -1491.38129182909 -0.000000000238 -1491.38129182906 0.000000000026 -1491.38129182906 0.000000000000 -1491.38129183 20 1.487807262560e+03 -7.719669204789e+03 2.633941445166e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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. 6.97690295e+00 1.53484717e+00 -2.33278881e+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 15 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004637373 -0.001246019 0.013641409 -0.016555629 -0.001231696 0.019415422 -0.021998731 -0.017397989 0.017915296 -0.015310515 -0.024335282 -0.008541037 -0.056761433 -0.004279261 0.010867271 -0.029943462 0.005585582 -0.054097866 0.055223941 -0.013130218 -0.012540918 -0.019540858 0.057892228 0.057431126 0.028202999 -0.008831233 -0.013304854 0.022262825 0.032605852 0.002540739 -0.014095829 -0.026171473 -0.004463625 0.008656346 0.024623099 0.004812514 0.005220649 0.013674925 0.000718463 0.012822270 0.007521070 0.009454966 -0.027066917 0.000276477 -0.000664694 0.004473044 -0.006881226 -0.001069983 0.029062201 -0.030592252 -0.018772590 0.000446149 0.008698431 0.005326495 -0.020177591 0.014561310 0.008747689 -0.007079225 -0.035421320 -0.007803774 0.022536678 -0.007315795 -0.006881152 -0.010458481 0.007694584 0.004527916 0.007342650 -0.005546397 -0.009164456 0.003074228 -0.005193219 -0.008765811 0.008288906 0.008594433 -0.005571006 -0.005200854 0.000092608 -0.006660208 0.008434565 -0.002056172 -0.002081412 0.000912629 0.015451540 -0.001292290 0.011940788 0.006121241 -0.007953445 0.001830639 -0.003920261 -0.000719945 0.006378459 -0.000768759 0.000924751 0.002085215 -0.008686225 0.013883175 0.003495334 0.001061574 0.001353210 -0.005780119 -0.003364325 0.000909983 -0.003520486 0.002051492 -0.004269865 0.006162242 -0.000137324 0.002148508 0.057892228 0.017401213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1491.46207574201 -1491.46208227732 -0.000006535319 -1491.46208084419 0.000001433139 -1491.46208256319 -0.000001719003 -1491.46208258991 -0.000000026721 -1491.46208259938 -0.000000009467 -1491.46208259985 -0.000000000472 -1491.46208259990 -0.000000000047 -1491.46208259990 -0.000000000001 -1491.46208260 9 1.485475409318e+03 -7.709323973422e+03 2.630155477209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 218302 IEndB= 218302 NGot= 402653184 MDV= 402517315 LenX= 402517315 LenY= 402451338 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.594857 -18.864652 -18.862599 -18.862308 -18.819799 -18.816817 -18.779954 -18.695440 -14.080116 -14.055815 -14.006230 -13.994335 -13.961926 -10.032502 -10.019053 -10.014064 -10.008034 -9.988131 -9.977725 -9.968994 -9.962099 -9.920014 -6.563034 -4.779550 -4.779370 -4.778780 -1.059783 -1.007998 -1.003527 -0.994994 -0.959952 -0.952252 -0.946829 -0.919246 -0.897473 -0.838318 -0.827468 -0.786745 -0.761503 -0.702796 -0.685436 -0.661741 -0.647483 -0.596935 -0.588652 -0.582918 -0.568452 -0.563809 -0.544675 -0.527268 -0.512081 -0.496944 -0.494543 -0.491132 -0.475826 -0.466168 -0.452323 -0.440640 -0.434940 -0.428039 -0.421720 -0.417004 -0.409417 -0.398145 -0.397266 -0.393771 -0.385247 -0.378719 -0.362847 -0.359053 -0.351498 -0.328399 -0.327089 -0.317665 -0.316537 -0.313090 -0.308923 -0.302433 -0.277200 -0.269096 -0.247755 -0.242871 -0.217195 -0.197559 -0.193718 -0.182440 -0.162124 -0.125274 -0.055054 -0.041872 -0.036296 -0.030275 -0.007588 0.002190 0.009114 0.015771 0.025005 0.030684 0.042439 0.052325 0.067205 0.070844 0.075812 0.082488 0.097226 0.104785 0.106054 0.111704 0.117085 0.118189 0.123281 0.136330 0.152576 0.155775 0.164747 0.167495 0.178641 0.187062 0.192616 0.208735 0.222265 0.231379 0.241447 0.247685 0.253400 0.258252 0.271248 0.274923 0.277880 0.291923 0.294112 0.299152 0.306432 0.312943 0.314763 0.328725 0.334492 0.339085 0.346691 0.356946 0.360235 0.370288 0.372395 0.378782 0.383777 0.393177 0.394584 0.415987 0.422500 0.433652 0.439184 0.450253 0.459977 0.473181 0.478239 0.486258 0.517119 0.520147 0.533320 0.536409 0.552239 0.563928 0.565652 0.577295 0.594884 0.597235 0.618448 0.623879 0.630651 0.632142 0.639174 0.660285 0.683520 0.691859 0.703838 0.712146 0.720590 0.739595 0.753756 0.769629 0.781509 0.790170 0.800907 0.803805 0.816934 0.825965 0.831403 0.838978 0.842853 0.852293 0.861956 0.880790 0.886551 0.894785 0.903581 0.917930 0.923691 0.939453 0.954215 0.971004 0.988773 0.997990 1.008265 1.042730 1.048694 1.058107 1.075690 1.080200 1.103145 1.107733 1.124315 1.141106 1.176033 1.194756 1.227243 1.232888 1.282496 1.307887 1.326411 1.353533 1.413345 1.429676 1.457386 1.506588 1.517304 1.528668 1.645499 1.704688 1.725117 1.762175 4.515339 4.568423 4.632621 6.078671 22.339523 22.393468 22.425955 22.470087 22.497681 22.533538 22.569360 22.574729 22.703426 31.457814 31.477761 31.508155 31.552511 31.565058 41.313953 41.357081 41.415701 41.464382 41.481775 41.493608 41.611027 166.419806 106.133874 29.117826 29.117552 29.117528 29.117380 29.118620 29.118724 29.117305 22.044322 22.044547 22.045529 22.046948 22.045518 15.959745 15.958653 15.959715 15.958518 15.953917 15.958625 15.957532 15.955408 15.952584 15.610788 14.677379 14.677246 14.676645 2.502028 2.520557 2.757980 2.506100 2.009196 2.840823 2.501632 1.959721 2.497699 2.023315 2.023911 2.076814 1.801269 1.894958 1.924565 1.978753 1.978217 1.639775 1.808970 1.709309 1.992933 1.655734 1.725798 1.493185 1.555336 1.537039 1.588184 1.462865 1.745302 1.891043 1.426148 1.686183 1.779759 1.696152 1.771435 1.890514 1.384545 1.668727 1.566083 1.816365 2.051374 2.115705 1.501720 2.183972 2.269367 2.202005 2.182112 2.054444 1.787403 2.394375 2.345776 2.115506 1.536342 2.220848 1.843766 2.232983 1.969560 2.003743 1.758548 1.849242 2.387562 3.305041 2.633681 2.457153 1.979846 2.113638 2.016165 1.999873 2.151926 2.059014 1.712684 1.743316 1.913213 1.724349 1.928985 1.864203 1.626376 1.604221 1.764919 1.660237 1.671930 1.725054 1.586836 1.688520 1.949643 1.848203 1.719196 2.102459 1.810351 2.217949 1.574759 1.882162 2.049568 1.370408 1.837339 1.703804 1.912374 1.786551 1.488619 2.027713 1.845410 1.685081 1.830781 1.667098 2.043417 1.719270 1.872457 1.953227 1.551148 1.820306 2.190838 2.183632 1.921392 1.822753 2.465838 1.481041 1.646263 2.073938 1.924085 2.375957 2.242029 2.294825 2.260815 2.227040 2.553587 2.715706 2.298429 2.142498 2.847349 2.162805 2.140637 2.345095 2.516256 2.477776 2.443138 2.881609 2.686662 2.848537 2.610504 2.816648 2.439865 2.429151 2.353644 2.228582 2.197460 2.323905 2.531966 2.379924 2.352549 2.457435 2.444359 2.609603 2.599323 3.145386 2.774244 2.945186 2.832686 2.729472 2.693073 2.772547 2.758679 2.806894 2.662706 2.961709 2.656833 2.813244 2.755919 2.707147 2.820227 2.916944 2.827928 2.893853 2.710998 2.869242 2.893800 2.814506 2.940698 2.728016 2.777194 2.831391 2.828328 2.837614 2.636628 2.785745 2.916726 2.960690 3.253036 2.903830 3.237986 2.979667 4.008697 3.693374 3.690224 3.333356 3.909289 4.013067 3.985692 4.445657 4.374264 4.524036 4.759328 5.206916 5.189495 5.190492 11.459696 11.472541 11.514453 25.389750 57.402588 57.407634 57.404302 57.393358 57.397585 57.397914 57.380153 57.397258 57.395060 80.072882 80.073125 80.070483 80.070056 80.070325 105.857998 105.853739 105.849383 105.851209 105.845022 105.846085 105.842868 431.340864 1.485475409318D+03 PT21136.100S 2017-07-20T15:38:28.000+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 P O O O O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H H 1.410207 -0.188999 -0.508837 -0.421122 -0.199632 -0.706318 -0.691247 -0.580309 -0.147296 -0.412860 0.009809 -0.021218 -0.621407 0.017424 -0.282218 0.359362 -0.373171 -0.382626 -0.199181 -0.269774 0.000306 0.155010 0.225041 0.221863 0.195865 0.273117 0.269200 0.242505 0.185933 0.266871 0.323047 0.354647 0.306969 0.351260 0.419841 0.417939 0.00000 -18.81682 -18.77995 -18.69544 -14.08012 -14.05582 -14.00623 -13.99433 -13.96193 -10.03250 -10.01905 -10.01406 -10.00803 -9.98813 -9.97772 -9.96899 -9.96210 -9.92001 -6.56303 -4.77955 -4.77937 -4.77878 -1.05978 -1.00800 -1.00353 -0.99499 -0.95995 -0.95225 -0.94683 -0.91925 -0.89747 -0.83832 -0.82747 -0.78674 -0.76150 -0.70280 -0.68544 -0.66174 -0.64748 -0.59694 -0.58865 -0.58292 -0.56845 -0.56381 -0.54468 -0.52727 -0.51208 -0.49694 -0.49454 -0.49113 -0.47583 -0.46617 -0.45232 -0.44064 -0.43494 -0.42804 -0.42172 -0.41700 -0.40942 -0.39815 -0.39727 -0.39377 -0.38525 -0.37872 -0.36285 -0.35905 -0.35150 -0.32840 -0.32709 -0.31767 -0.31654 -0.31309 -0.30892 -0.30243 -0.27720 -0.26910 -0.24775 -0.24287 -0.21720 -0.19756 -0.19372 -0.18244 -0.16212 -0.12527 -0.05505 -0.04187 -0.03630 -0.03028 -0.00759 0.00219 0.00911 0.01577 0.02501 0.03068 0.04244 0.05233 0.06720 0.07084 0.07581 0.08249 0.09723 0.10479 0.10605 0.11170 0.11708 0.11819 0.12328 0.13633 0.15258 0.15578 0.16475 0.16750 0.17864 0.18706 0.19262 0.20873 0.22227 0.23138 0.24145 0.24768 0.25340 0.25825 0.27125 0.27492 0.27788 0.29192 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12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74225 1.22734 0.95349 1.02818 1.04983 0.18633 1.82935 1.83026 1.82903 0.16548 0.16510 0.16580 0.55375 0.56337 0.54539 0.21305 0.25057 0.26737 1.13240 0.85934 0.94229 0.93091 0.96544 1.35338 1.08901 0.19980 0.49043 0.33897 1.13241 0.85941 0.93239 0.96960 1.19791 0.96019 1.24889 0.48933 0.28094 0.50030 1.13236 0.85948 0.94817 0.90408 1.05749 1.07887 1.30144 0.27230 0.36378 0.50892 1.13254 0.85915 0.97674 0.85811 1.03883 1.28588 1.04384 0.22092 0.43415 0.37262 1.13233 0.85955 0.93576 0.95304 1.25938 1.15909 1.03042 0.51818 0.44654 0.38000 1.13238 0.85948 0.94013 0.95011 1.06703 1.28008 1.08829 0.43957 0.54077 0.36027 1.13270 0.85907 0.96467 1.00319 1.08692 1.08433 1.15233 0.42981 0.42907 0.47672 1.15918 0.83101 0.83007 0.68139 0.97989 0.99958 1.12056 0.07656 0.13429 0.37363 1.15905 0.83121 0.82039 0.73198 1.00243 0.98811 1.15344 0.20654 0.14995 0.41012 1.15987 0.83020 0.89568 0.77597 1.11440 0.91686 0.85751 0.21295 0.04540 0.22022 1.15966 0.83046 0.87705 0.71139 0.93060 1.06771 0.96106 -0.07259 0.26576 0.33176 1.15906 0.83132 0.81837 0.75026 1.01803 0.98523 1.15410 0.21500 0.24601 0.47523 1.17445 0.81400 0.74509 0.55042 0.70711 0.91198 0.92935 -0.00297 0.10847 0.07877 1.17439 0.81426 0.75187 0.63712 0.76837 0.99824 0.81130 0.03950 0.18426 0.08285 1.17424 0.81413 0.76406 0.18796 0.92834 0.81164 0.86299 -0.00821 -0.05257 0.15829 1.17445 0.81414 0.74958 0.63478 0.92543 0.73832 0.91111 0.18209 0.00047 0.14057 1.17438 0.81420 0.74268 0.61544 0.94256 0.79468 0.85763 0.19691 0.09208 0.11020 1.17426 0.81403 0.75323 0.44101 0.87382 0.86911 0.87744 0.06776 0.05933 0.20138 1.17438 0.81424 0.77577 0.41878 0.78496 0.91887 0.87248 0.11919 0.14413 0.22590 1.17451 0.81407 0.78791 0.26932 0.86992 0.85254 0.77539 0.04643 0.20984 0.18933 1.17445 0.81439 0.78341 0.17838 0.89361 0.82796 0.80373 0.10310 0.10185 0.18258 0.50953 0.26414 0.51358 0.25901 0.51574 0.26054 0.51293 0.23018 0.50931 0.23990 0.51021 0.26984 0.51456 0.27821 0.51150 0.22227 0.47603 0.13309 0.48016 0.15929 0.47398 0.14007 0.48654 0.17415 0.46113 0.11819 0.46298 0.12473 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 P O O O O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H H 1.434087 -0.301976 -0.571368 -0.426885 -0.222789 -0.674291 -0.658112 -0.618818 -0.186168 -0.453220 -0.029059 -0.062861 -0.652593 -0.016660 -0.262153 0.359144 -0.270936 -0.340773 -0.131372 -0.248705 0.010737 0.136540 0.226327 0.227410 0.223720 0.256888 0.250789 0.219949 0.207240 0.266235 0.390887 0.360551 0.385960 0.339305 0.420676 0.412293 0.00000 6.85926767e+00 4.13886355e-01 -1.93610709e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 17.4345 1.0520 -4.9211 18.1462 -174.7761 -126.5812 -129.0377 21.4980 -0.2145 7.3027 -31.3111 16.8838 14.4273 21.4980 -0.2145 7.3027 303.1043 -22.0138 6.5077 4.1997 43.3991 -41.1015 -1.7062 0.9627 -38.5414 20.7995 -7412.7188 -3095.8351 -777.2104 49.7486 300.4172 -1.4626 74.2705 81.5077 -21.5208 -1536.5446 -1093.9123 -576.9757 -2.1975 -93.5031 54.9899 0 -1491.4620826 6.653E-9 5.205E-5 -23.2790643,12.5527269,10.7263374,15.9832443,-0.159475,5.4293943 C01 [X(C9H14N5O7P1)] 6.8592677 0.4138864 -1.9361071 @ 0.000001843 0.000090726 0.000033593 0.000022087 -0.000070516 0.000004652 0.000112436 0.000056110 0.000024180 0.000025693 -0.000005930 0.000035992 0.000051517 -0.000009392 -0.000019621 -0.000003847 0.000012994 -0.000000039 0.000018479 -0.000041146 0.000021392 0.000066330 -0.000107651 0.000056200 0.000027616 -0.000058747 0.000226103 -0.000023809 -0.000034443 -0.000055837 0.000016712 0.000040096 -0.000029401 0.000024446 -0.000005514 -0.000014427 -0.000068432 -0.000013496 -0.000065616 0.000082112 0.000095696 -0.000018093 -0.000121685 0.000108896 -0.000265610 0.000022259 -0.000023797 0.000038053 -0.000076832 -0.000123404 -0.000032785 -0.000004215 0.000032900 -0.000026898 0.000000113 -0.000016695 -0.000037718 0.000009918 -0.000019206 -0.000013219 -0.000033900 -0.000013891 0.000045480 -0.000046461 0.000024837 0.000025480 -0.000013487 -0.000006984 0.000025684 -0.000007181 0.000010846 0.000024103 -0.000005907 -0.000012127 0.000006625 0.000016091 0.000016728 0.000011427 -0.000011609 0.000014948 0.000003209 -0.000002294 -0.000026270 0.000008601 -0.000018179 -0.000014914 0.000017746 0.000004137 -0.000001939 0.000008347 -0.000017714 -0.000002346 0.000008670 0.000000640 0.000005166 -0.000021969 -0.000040423 0.000051433 -0.000019145 0.000006642 0.000009697 0.000002658 0.000003246 -0.000003725 -0.000005804 -0.000016342 0.000041063 -0.000002013 321.0993609999998 AuxInfo=1/0/N:18,17,20,15,14,19,16,21,22,13,11,10,12,9,4,5,6,7,8,2,3,1/E:(17,18)/CRV:3.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1,19.1,22.4/rA:36P4OOOO1OOO1NNN2N2NCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;s2;s2s9;s9s10;s3s14;s4s14;s11s16;s9s11;s5s12s19;s10s12s13;s14;s15;s15;s17;s17;s18;s18;s20;s10;s4;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000146785 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C9H14N5O7P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.0993609999998 0 1 AuxInfo=1/0/N:18,17,20,15,14,19,16,21,22,13,11,10,12,9,4,5,6,7,8,2,3,1/E:(17,18)/CRV:3.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1,19.1,22.4/rA:36P4OOOO1OOO1NNN2N2NCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;s2;s2s9;s9s10;s3s14;s4s14;s11s16;s9s11;s5s12s19;s10s12s13;s14;s15;s15;s17;s17;s18;s18;s20;s10;s4;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14732.inp" -scrdir="/scratch/" chk=000146785-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 000146785 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 31 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000342 0.000075 0.078281 0.028804 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.224525e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2102.2310192700 256 596 256 87 87 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 36 36 36 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 0 321.0993609999998 AuxInfo=1/0/N:18,17,20,15,14,19,16,21,22,13,11,10,12,9,4,5,6,7,8,2,3,1/E:(17,18)/CRV:3.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1,19.1,22.4/rA:36P4OOOO1OOO1NNN2N2NCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;s2;s2s9;s9s10;s3s14;s4s14;s11s16;s9s11;s5s12s19;s10s12s13;s14;s15;s15;s17;s17;s18;s18;s20;s10;s4;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.502890 0.000000 1.704799 2.805218 0.000000 5.897332 2.796074 4.387930 0.000000 8.133379 6.509870 7.343650 8.601602 0.000000 1.702272 5.069848 2.603810 6.711212 8.836042 0.000000 1.719271 5.387391 2.768688 6.013819 9.649758 2.614205 0.000000 1.580741 5.198694 2.700962 6.746125 7.407973 2.860093 2.800175 0.000000 5.627900 2.341428 4.192475 4.894113 4.685009 5.982460 6.959156 5.888366 0.000000 4.097830 3.123925 3.166944 5.508568 4.179514 4.883279 5.591901 3.797898 2.501534 0.000000 7.510795 4.475802 6.239466 6.661365 3.125694 7.937877 8.949102 7.407782 2.288415 3.629142 0.000000 5.971817 5.366985 5.429541 7.520218 2.352292 6.819911 7.472995 5.102765 4.128217 2.430254 3.812303 0.000000 4.086199 5.164707 4.065102 7.094519 4.692919 5.177539 5.482440 2.920582 4.860735 2.371121 5.534115 2.341670 0.000000 4.050511 1.474300 2.445003 2.465095 7.882532 4.492113 4.551600 5.122678 3.696219 4.146450 5.912102 6.517434 5.862811 0.000000 5.058153 1.474279 3.497514 4.084691 6.082025 5.245061 6.204031 5.696942 1.442453 3.113433 3.680975 5.225667 5.409494 2.505825 0.000000 5.237472 2.976441 4.048396 5.483583 3.670722 5.810863 6.694543 5.131694 1.393902 1.383356 2.300213 2.749955 3.603486 4.293471 2.532352 0.000000 2.790368 2.513215 1.495639 3.846685 8.170701 2.983729 3.373878 4.094940 4.262127 4.102303 6.515079 6.510321 5.449026 1.536858 3.129390 4.593275 0.000000 4.492969 2.369478 3.067367 1.457086 8.434298 5.321418 4.574788 5.452467 4.691974 4.827827 6.708329 7.018950 6.221422 1.539717 3.751371 5.104629 2.575248 0.000000 6.519279 4.208471 5.421793 6.523368 2.433613 7.094899 8.008603 6.214678 2.251710 2.462790 1.413556 2.436471 4.145657 5.605161 3.655182 1.402752 5.991563 6.332474 0.000000 7.038899 3.536380 5.615980 5.746003 4.365186 7.347119 8.382416 7.215344 1.425112 3.601936 1.333221 4.561450 5.834108 4.910714 2.578406 2.243248 5.620431 5.823711 2.189789 0.000000 6.904749 5.360297 6.084193 7.554504 1.261302 7.617310 8.422071 6.259287 3.653260 2.919282 2.629515 1.433698 3.685193 6.691388 4.985626 2.493517 6.922786 7.279829 1.479443 3.645011 0.000000 4.651893 4.482304 4.145643 6.651424 3.570258 5.569237 6.149388 3.850294 3.709681 1.420763 4.161989 1.328236 1.377036 5.463276 4.510785 2.360622 5.310378 5.970615 2.768963 4.538034 2.433592 0.000000 4.908036 2.129664 3.395876 2.674915 8.573300 5.055706 5.307137 6.096737 4.094274 5.022680 6.291730 7.386997 6.880448 1.113210 2.732207 4.959278 2.152619 2.170774 6.206139 5.139665 7.419594 6.395663 0.000000 5.997698 2.138812 4.418393 4.186364 6.729290 6.044282 7.024537 6.749788 2.085159 4.175774 3.975450 6.156258 6.500333 2.922064 1.106922 3.409365 3.756035 4.134290 4.308773 2.684344 5.735814 5.548133 2.725156 0.000000 4.489332 2.121695 3.124555 4.748794 6.436716 4.389466 5.726288 5.219911 2.107570 3.163829 4.274242 5.363285 5.280853 2.674956 1.109794 2.878818 2.723834 4.118246 4.082602 3.285949 5.295754 4.530796 2.892860 1.811747 0.000000 3.136214 2.909954 2.110136 4.669385 8.173283 2.755850 3.958125 4.414454 4.156204 4.231676 6.393765 6.610841 5.698814 2.218038 2.982157 4.590254 1.103223 3.543405 5.953490 5.459180 6.943299 5.468060 2.476502 3.529996 2.242537 0.000000 2.924953 3.447086 2.140204 4.091386 9.219464 3.031476 2.919030 4.412167 5.349871 5.104492 7.607215 7.475152 6.203097 2.176756 4.169596 5.676218 1.106641 2.750853 7.075874 6.691522 7.966493 6.230507 2.556872 4.677976 3.767943 1.797629 0.000000 4.029452 2.606503 2.741470 2.134150 7.950930 5.167648 4.152820 4.746567 4.734612 4.341079 6.618179 6.380678 5.418992 2.171863 4.052423 4.839173 2.830517 1.109243 6.039800 5.921315 6.797371 5.307398 3.086691 4.659716 4.396320 3.873663 3.074222 0.000000 4.663248 3.351129 3.501215 2.051418 9.492279 5.387867 4.357713 5.794239 5.691110 5.755557 7.770442 7.983104 6.980635 2.180891 4.629176 6.121102 2.823625 1.103122 7.387837 6.843359 8.319244 6.870198 2.512364 4.932918 4.845404 3.803281 2.547338 1.806335 0.000000 7.753672 3.924740 6.255509 5.867567 5.288226 7.944837 9.014550 8.084132 2.199936 4.599041 2.163362 5.646056 6.882753 5.177400 2.892742 3.279422 6.018513 6.115636 3.252192 1.088113 4.678924 5.607993 5.179119 2.552965 3.641938 5.801897 7.039055 6.387940 7.082311 0.000000 3.207883 2.609743 2.153911 4.879613 5.191806 4.096256 4.629125 3.163757 2.803661 1.027921 4.403051 3.352105 2.615462 3.356536 2.919647 2.110677 3.174586 4.011886 3.381899 4.114391 3.933936 2.159034 4.314610 4.021329 2.862373 3.439472 4.128637 3.513245 4.863251 4.997224 0.000000 6.051310 2.382107 4.450119 0.992406 7.750539 6.897374 6.417221 6.738721 4.184608 4.963746 5.781620 6.840178 6.683411 2.614359 3.593719 4.777218 4.071393 1.994120 5.704658 4.920718 6.754290 6.090277 2.919006 3.708674 4.423214 4.799088 4.550368 2.402701 2.872054 5.065949 4.487664 0.000000 3.130925 4.998958 3.378317 6.841495 5.630838 4.289810 4.507789 1.894268 5.072288 2.617396 6.113360 3.287086 1.026581 5.450255 5.349496 3.981483 4.829813 5.805414 4.785282 6.214420 4.551322 2.129914 6.480272 6.456388 5.089020 5.110676 5.474053 5.007740 6.446012 7.209398 2.466791 6.565208 0.000000 4.896898 6.140312 5.039146 7.990884 4.710764 5.984100 6.210801 3.552331 5.710769 3.275791 6.094821 2.478953 1.017570 6.863309 6.366792 4.384965 6.448020 7.153943 4.681526 6.561908 3.911814 2.028348 7.889020 7.445481 6.254369 6.695753 7.168373 6.299041 7.903686 7.635082 3.620223 7.558585 1.770581 0.000000 2.329554 6.058184 3.535140 7.614172 9.572163 0.989873 2.868201 3.241299 6.925344 5.728500 8.823430 7.507972 5.748990 5.435582 6.212493 6.702043 3.910313 6.200651 7.944713 8.272510 8.379493 6.279640 5.958454 6.993460 5.321645 3.661445 3.799503 6.025221 6.172175 8.876448 4.984009 7.843357 4.822750 6.457897 0.000000 2.323074 5.811279 3.307027 6.183125 9.797407 3.510569 0.991973 2.932559 7.415264 5.874225 9.307621 7.578211 5.492903 5.054219 6.762210 7.042447 4.073089 4.808352 8.301773 8.821627 8.601951 6.282632 5.887504 7.616089 6.397453 4.783091 3.650742 4.215038 4.588166 9.500040 4.943070 6.590090 4.541630 6.127117 3.714850 0.000000 C9H14N5O7P 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 0 321.0993609999998 AuxInfo=1/0/N:18,17,20,15,14,19,16,21,22,13,11,10,12,9,4,5,6,7,8,2,3,1/E:(17,18)/CRV:3.3,6.3,7.3,8.3,9.3,11.2,13.2,16.1,19.1,22.4/rA:36P4OOOO1OOO1NNN2N2NCCC3CCC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;;;s1;s1;s1;;;;;;s2;s2s9;s9s10;s3s14;s4s14;s11s16;s9s11;s5s12s19;s10s12s13;s14;s15;s15;s17;s17;s18;s18;s20;s10;s4;s13;s13;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3361480 0.1790229 0.1330465 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= 13530 NPrTT= 69138 LenC2= 11608 LenP2D= 36189. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 1.51D-03 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 250 250 250 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1490.78579089766 -1489.62032121027 1.165469687393 -1490.79454450809 -1.174223297827 -1489.61598725647 1.178557251621 -1491.25965078885 -1.643663532377 -1491.39267040190 -0.133019613053 -1491.45557724820 -0.062906846293 -1491.46089012774 -0.005312879541 -1491.46163318548 -0.000743057741 -1491.46189787296 -0.000264687479 -1491.46192158975 -0.000023716794 -1491.46207012368 -0.000148533929 -1491.46205920951 0.000010914174 -1491.46207278658 -0.000013577070 -1491.46207258777 0.000000198806 -1491.46207291316 -0.000000325388 -1491.46207293566 -0.000000022499 -1491.46207293666 -0.000000001000 -1491.46207293682 -0.000000000160 -1491.46207293683 -0.000000000015 -1491.46207293675 0.000000000082 -1491.46207294 21 1.485475568096e+03 -7.709324557617e+03 2.630155897314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652564 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= 770000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.47D-14 1.00D-09 XBig12= 5.49D+02 1.13D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.47D-14 1.00D-09 XBig12= 3.42D+02 4.45D+00. 108 vectors produced by pass 2 Test12= 1.47D-14 1.00D-09 XBig12= 1.58D+00 1.03D-01. 108 vectors produced by pass 3 Test12= 1.47D-14 1.00D-09 XBig12= 9.85D-04 2.71D-03. 95 vectors produced by pass 4 Test12= 1.47D-14 1.00D-09 XBig12= 2.70D-07 3.98D-05. 19 vectors produced by pass 5 Test12= 1.47D-14 1.00D-09 XBig12= 2.17D-11 4.46D-07. 3 vectors produced by pass 6 Test12= 1.47D-14 1.00D-09 XBig12= 3.33D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 549 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.937 1.141 193.008 1.286 -24.593 122.382 466.306 -12.293 343.237 14.991 -65.637 211.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4598.700S 2017-07-20T15:57:47.000+02:00 -76.59486 -18.86462 -18.86259 -18.86232 -18.81977 -18.81685 -18.77995 -18.69543 -14.08011 -14.05582 -14.00622 -13.99434 -13.96192 -10.03250 -10.01905 -10.01406 -10.00802 -9.98813 -9.97772 -9.96899 -9.96210 -9.92002 -6.56303 -4.77955 -4.77937 -4.77878 -1.05978 -1.00799 -1.00353 -0.99499 -0.95995 -0.95226 -0.94682 -0.91924 -0.89747 -0.83832 -0.82747 -0.78674 -0.76150 -0.70279 -0.68543 -0.66174 -0.64748 -0.59694 -0.58865 -0.58291 -0.56845 -0.56381 -0.54467 -0.52726 -0.51208 -0.49694 -0.49454 -0.49113 -0.47582 -0.46616 -0.45232 -0.44064 -0.43494 -0.42804 -0.42172 -0.41700 -0.40942 -0.39814 -0.39726 -0.39377 -0.38525 -0.37871 -0.36285 -0.35905 -0.35149 -0.32839 -0.32708 -0.31768 -0.31654 -0.31309 -0.30893 -0.30243 -0.27720 -0.26908 -0.24775 -0.24286 -0.21720 -0.19755 -0.19371 -0.18244 -0.16212 -0.12527 -0.05504 -0.04187 -0.03629 -0.03027 -0.00759 0.00219 0.00912 0.01577 0.02501 0.03069 0.04245 0.05233 0.06720 0.07084 0.07582 0.08250 0.09723 0.10478 0.10607 0.11171 0.11709 0.11821 0.12328 0.13635 0.15257 0.15578 0.16474 0.16750 0.17864 0.18707 0.19264 0.20879 0.22227 0.23141 0.24145 0.24769 0.25343 0.25825 0.27126 0.27496 0.27790 0.29191 0.29414 0.29920 0.30645 0.31293 0.31475 0.32872 0.33445 0.33911 0.34667 0.35696 0.36025 0.37029 0.37249 0.37881 0.38378 0.39320 0.39460 0.41602 0.42253 0.43363 0.43919 0.45026 0.45998 0.47318 0.47824 0.48624 0.51712 0.52019 0.53334 0.53641 0.55224 0.56391 0.56566 0.57731 0.59489 0.59727 0.61845 0.62389 0.63066 0.63213 0.63920 0.66029 0.68353 0.69186 0.70384 0.71214 0.72060 0.73961 0.75377 0.76964 0.78151 0.79018 0.80090 0.80382 0.81695 0.82597 0.83141 0.83898 0.84285 0.85231 0.86193 0.88081 0.88657 0.89478 0.90359 0.91794 0.92369 0.93947 0.95423 0.97100 0.98878 0.99799 1.00829 1.04277 1.04869 1.05811 1.07568 1.08020 1.10313 1.10773 1.12432 1.14112 1.17603 1.19480 1.22724 1.23288 1.28251 1.30790 1.32642 1.35351 1.41336 1.42971 1.45739 1.50661 1.51734 1.52869 1.64551 1.70474 1.72514 1.76215 4.51533 4.56842 4.63263 6.07868 22.33952 22.39348 22.42596 22.47009 22.49768 22.53355 22.56937 22.57473 22.70342 31.45781 31.47776 31.50815 31.55251 31.56506 41.31395 41.35710 41.41568 41.46439 41.48179 41.49363 41.61103 166.41981 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 P O O O O O O O N N N N N C C C C C C C C C H H H H H H H H H H H H H H 1.434193 -0.302053 -0.571390 -0.426887 -0.222783 -0.674298 -0.658131 -0.618846 -0.186219 -0.453200 -0.028982 -0.062903 -0.652614 -0.016450 -0.261961 0.359077 -0.271056 -0.340848 -0.131547 -0.248597 0.010772 0.136600 0.226272 0.227352 0.223701 0.256873 0.250829 0.219959 0.207244 0.266144 0.390935 0.360541 0.386003 0.339297 0.420689 0.412283 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 P O O O O O O O N N N N N C C C C C C C C C 1.434193 -0.302053 -0.571390 -0.066346 -0.222783 -0.253608 -0.245848 -0.618846 -0.186219 -0.062265 -0.028982 -0.062903 0.072687 0.209822 0.189092 0.359077 0.236646 0.086355 -0.131547 0.017547 0.010772 0.136600 0.00000 -6.89557092e+00 9.66051774e-01 -1.57677730e+00 2.36936648e+02 1.14138911e+00 1.93008061e+02 1.28596774e+00 -2.45931036e+01 1.22382496e+02 -7.7615 -0.0016 -0.0010 -0.0004 3.8991 6.2223 16.0781 30.1611 42.5244 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.9317 30.1050 42.4763 53.9361 63.2720 78.7109 95.7108 105.7694 114.2983 130.1415 138.4810 174.2346 188.4471 195.0200 196.0727 230.5883 247.0971 253.8886 292.5402 302.0313 327.8547 329.3807 348.2353 357.0186 373.3916 387.9818 391.6761 408.7207 456.4223 463.5709 491.6846 501.9790 536.4516 584.8809 601.8657 619.4166 630.8397 649.9604 652.7207 674.9927 695.4064 708.2159 731.2728 732.5091 747.6723 761.3834 779.7556 813.4389 838.0282 880.9855 904.9166 930.1457 970.3775 994.9198 995.5250 1005.7796 1009.1021 1010.7976 1015.0110 1052.1958 1069.5720 1083.2244 1111.1388 1145.2507 1180.6073 1187.3230 1200.7466 1217.6749 1258.3174 1278.6165 1286.5602 1307.3385 1331.9362 1340.2659 1349.5138 1355.2458 1382.5297 1391.6071 1392.6060 1429.3920 1463.6440 1471.6731 1482.3321 1532.4210 1545.5047 1621.7939 1624.3754 1654.0296 2953.4233 2959.0400 2985.5568 3010.9024 3027.4104 3080.4597 3083.7911 3228.1786 3411.2464 3438.1824 3548.6028 3586.4127 3611.7953 3650.2168 6.2828 7.4995 6.7885 8.5607 6.6335 5.5242 7.4833 6.4124 5.1954 5.7544 4.3283 3.8442 5.9354 2.7988 2.6853 4.7031 3.3214 3.3282 3.6847 2.6783 7.5935 6.7337 5.2840 4.0612 3.6732 1.5673 3.4658 6.0057 1.2844 6.8596 4.0009 4.6559 1.1078 6.2573 6.4125 2.7153 1.4126 7.2382 5.0766 5.8346 5.2759 1.4393 4.6055 1.6878 5.2855 4.6204 6.6463 4.5434 5.3341 2.4019 2.8714 6.5502 6.6723 2.4554 2.5429 1.6937 2.1468 1.9540 1.4758 3.8407 2.9617 6.3429 1.8407 1.7367 2.7618 1.2196 1.7801 1.2120 2.4030 1.4786 1.9647 1.3344 1.3229 1.9353 4.7019 1.2666 1.3217 2.9855 1.6657 3.8459 1.0848 1.1094 1.1035 5.0566 3.7108 4.2463 3.4196 1.7669 1.0757 1.0655 1.0650 1.0593 1.1041 1.1020 1.1040 1.0982 1.0610 1.0784 1.0654 1.0665 1.0669 1.0939 0.0009 0.0040 0.0072 0.0147 0.0156 0.0202 0.0404 0.0423 0.0400 0.0574 0.0489 0.0688 0.1242 0.0627 0.0608 0.1473 0.1195 0.1264 0.1858 0.1440 0.4809 0.4304 0.3775 0.3050 0.3017 0.1390 0.3133 0.5911 0.1576 0.8685 0.5699 0.6912 0.1878 1.2612 1.3686 0.6138 0.3312 1.8016 1.2743 1.5662 1.5032 0.4253 1.4511 0.5336 1.7408 1.5781 2.3809 1.7712 2.2071 1.0984 1.3854 3.3389 3.7017 1.4320 1.4848 1.0094 1.2880 1.1763 0.8958 2.5053 1.9963 4.3850 1.3390 1.3421 2.2681 1.0130 1.5122 1.0588 2.2417 1.4242 1.9160 1.3437 1.3827 2.0482 5.0452 1.3707 1.4884 3.4064 1.9033 4.6297 1.3692 1.4157 1.4286 6.9963 5.2222 6.5805 5.3162 2.8480 5.5282 5.4968 5.5929 5.6578 5.9623 6.1611 6.1859 6.7429 7.2741 7.5111 7.9048 8.0819 8.1999 8.5873 0.4817 2.4078 2.0877 4.0822 3.5251 1.1242 0.4666 4.4526 0.9019 10.6786 1.3251 12.2035 5.8690 16.7956 57.5291 4.4449 38.3750 2.1372 9.1991 26.2522 2.0875 63.5283 25.4072 49.1228 24.4141 77.9804 22.1568 23.2817 143.0508 4.5827 3.5180 1.5793 97.3176 6.3305 3.0525 6.3536 71.5760 3.8962 1.5117 54.1729 74.9952 52.2349 84.9119 47.2367 322.2286 205.4999 4.5492 3.9393 16.8893 39.6651 129.1645 11.0455 182.0654 75.1049 9.8397 81.5256 15.2028 30.3287 99.6856 51.2611 116.1201 198.2716 7.4440 24.0770 21.9359 12.0133 23.5604 12.3369 5.7992 3.5969 1.4617 43.4920 55.3661 68.6059 71.3314 6.2345 22.9000 79.4449 61.4400 12.4523 4.2359 22.9920 10.7976 295.5476 114.0378 333.1734 263.2259 312.8507 10.3997 62.6444 46.0710 23.2479 26.6824 16.4251 27.7972 0.0548 210.6167 460.1480 14.3012 104.2290 117.4916 124.3231 15 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.04 0.00 0.05 0.01 -0.01 -0.02 0.06 -0.04 -0.13 -0.11 -0.04 -0.07 0.02 0.00 0.05 -0.27 -0.03 0.10 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