Gaussian 09 GINC-KIMIK2024 CBGUSER 000115019 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.17949999999985 0 1 AuxInfo=1/0/N:19,21,20,10,18,16,17,12,13,9,7,5,6,15,8,14,11,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s5;s1s8;s7;s7;s2s11;s4s9s14;s12;s13;s16s17;s10;s1;s2;s5;s9;s10;s12;s13;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10163.inp" -scrdir="/scratch/" chk=000115019.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115019 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 16 16 17 17 18 19 19 20 20 20 21 21 21 11 20 14 21 8 15 6 7 10 22 8 9 12 13 11 15 23 19 24 14 16 25 17 26 15 18 27 18 28 29 30 31 32 33 34 35 36 37 1.3805 1.414 1.3803 1.4141 1.2279 1.2267 1.4977 1.5236 1.5131 1.0989 1.4876 1.3377 1.3791 1.3793 1.4839 1.476 1.0844 1.3387 1.0885 1.3387 1.3949 1.0858 1.3949 1.085 1.4808 1.3948 1.0861 1.3949 1.0861 1.0861 1.0846 1.0843 1.0941 1.0956 1.0956 1.0957 1.0942 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 6 6 6 7 7 10 5 5 8 5 5 12 3 3 6 6 6 15 5 5 19 1 1 8 7 7 16 7 7 17 2 2 11 4 4 9 12 12 18 13 13 18 16 16 17 10 10 30 1 1 1 32 32 33 2 2 2 35 35 36 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 7 10 22 10 22 22 8 9 9 12 13 13 6 11 11 15 23 23 19 24 24 8 14 14 16 25 25 17 26 26 11 15 15 9 14 14 18 27 27 18 28 28 17 29 29 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 110.7605 110.7651 112.547 111.5008 109.792 111.0364 106.0732 105.5012 117.2257 122.6361 120.1382 118.8426 118.8553 122.3022 121.3737 120.7408 117.8856 122.1751 122.2691 115.5549 124.0577 118.9661 116.9711 116.307 122.4345 121.2585 118.856 121.6559 119.4879 118.8418 123.2643 117.8881 121.0495 117.9767 120.9737 120.8259 121.6053 117.5688 119.9906 120.0048 120.0045 119.9997 120.0322 119.9678 120.0097 119.994 119.9963 120.4547 121.5206 118.0245 108.1163 111.4093 111.5106 107.8175 107.8447 109.9861 111.43 108.1202 111.451 107.8617 110.0017 107.8218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 11 21 21 14 14 14 7 7 10 10 22 22 6 6 10 10 22 22 6 6 7 7 22 22 5 5 9 9 5 5 8 8 5 5 13 13 5 5 12 12 3 3 6 6 6 6 23 23 5 5 24 24 1 1 8 8 7 7 25 25 7 7 26 26 2 2 11 11 12 12 27 27 13 13 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 11 11 20 20 20 14 14 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 19 19 19 19 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 8 14 32 33 34 11 15 35 36 37 8 9 8 9 8 9 12 13 12 13 12 13 19 24 19 24 19 24 3 11 3 11 15 23 15 23 16 25 16 25 17 26 17 26 1 14 1 14 4 14 4 14 30 31 30 31 2 15 2 15 18 27 18 27 18 28 18 28 4 9 4 9 17 29 17 29 16 29 16 29 89.9903 -89.9946 -178.9462 62.754 -60.554 -90.0 90.0082 -60.4763 -178.8446 62.8237 117.1679 -62.82 -117.2909 62.7211 -0.7369 179.2751 -89.9807 89.9859 144.2263 -35.8071 30.0966 -149.9368 145.6134 -35.238 -88.0129 91.1358 26.4748 -154.3765 0.0131 179.989 -179.9986 -0.0227 -179.9934 -0.3664 0.0189 179.646 179.9871 0.1421 0.0217 -179.8232 -179.9871 -0.8776 -0.0217 179.0877 0.012 179.9971 -179.9641 0.021 179.974 -0.0123 0.3236 -179.6628 179.5684 -0.3331 0.4042 -179.4973 -0.0227 179.9689 179.9931 -0.0153 -0.0117 -179.9448 179.8367 -0.0964 0.0117 179.8037 -179.1458 0.6462 0.0158 -179.9979 -179.976 0.0102 0.0025 -179.9277 179.9356 0.0054 -0.0025 179.9277 -179.7946 0.1356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 11077 LenP2D= 35596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 1.71D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00292 0.00435 0.00595 0.00658 0.00951 0.01290 0.01444 0.01481 0.01609 0.01689 0.01774 0.01809 0.02041 0.02150 0.02156 0.02160 0.02165 0.02173 0.02224 0.02268 0.02317 0.02353 0.02423 0.02897 0.02909 0.03760 0.04095 0.04926 0.06133 0.07110 0.10213 0.10279 0.10852 0.10959 0.14285 0.15390 0.15927 0.15951 0.15975 0.15990 0.16000 0.16002 0.16008 0.16016 0.16026 0.16046 0.16072 0.16501 0.16534 0.18793 0.19621 0.21925 0.21986 0.22005 0.23215 0.23607 0.24225 0.24820 0.24909 0.24958 0.25000 0.25465 0.25778 0.28538 0.30356 0.31269 0.31726 0.31899 0.33142 0.33817 0.33880 0.34046 0.34168 0.34235 0.34330 0.34419 0.34434 0.34575 0.35047 0.35263 0.35268 0.35315 0.35325 0.35424 0.35456 0.35560 0.35628 0.38118 0.41243 0.42471 0.43466 0.44702 0.45526 0.46327 0.47154 0.48484 0.49244 0.53331 0.54891 0.57420 0.59752 0.66355 0.86052 0.92256 RFO step: Lambda=-4.21142130D-08. 1 2 0.00086537 0.00000073 0.00000034 0.00000011 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.61740 2.80073 2.60752 2.80006 2.41628 2.41665 2.88730 2.90321 2.89313 2.09440 2.85507 2.57863 2.68371 2.67796 2.80032 2.80048 2.06951 2.56014 2.08091 2.64704 2.66651 2.07216 2.67194 2.07033 2.81788 2.67388 2.07090 2.66895 2.07105 2.07054 2.07108 2.07236 2.08001 2.08723 2.07825 2.07970 2.07988 2.08375 2.11338 2.14092 1.99628 1.84479 1.85840 1.98253 1.89990 1.87437 2.02850 2.17021 2.08303 2.10132 2.11354 2.06628 2.08880 2.12309 2.07072 2.14108 2.12908 2.01299 2.17433 2.01055 2.09709 2.13707 2.03352 2.10756 2.10976 2.08806 2.08536 2.10961 2.08581 2.08768 2.03012 2.15777 2.09438 2.08779 2.13098 2.06376 2.09872 2.08974 2.09473 2.09886 2.08957 2.09474 2.08309 2.09943 2.10065 2.11920 2.11966 2.04431 1.81044 1.93556 1.93541 1.92616 1.94430 1.91055 1.93771 1.80296 1.93916 1.94327 1.90488 1.93472 0.54231 -2.70628 2.85571 0.78804 -1.33849 -2.92677 0.26076 -1.22949 2.96912 0.89388 2.51094 -0.68907 -1.57809 1.50508 0.41183 -2.78818 -0.78057 2.43095 -2.90061 0.31090 1.29528 -1.77639 1.85330 -1.23503 -2.22729 0.96756 -0.12554 3.06931 -0.18826 2.98944 3.00867 -0.09682 -3.03850 0.09265 0.04296 -3.10907 -3.08074 0.05625 -0.00720 3.12979 3.08362 -0.04395 0.01058 -3.11699 0.04738 -2.98278 -3.13106 0.12196 3.09325 -0.01025 -0.03854 3.14114 -3.10753 0.02828 -0.02168 3.11414 0.05838 -3.12738 3.09491 -0.09085 -0.00098 3.13806 -3.13798 0.00106 -0.00579 3.14046 3.12176 -0.01517 0.02524 3.12775 -3.06880 0.03371 0.00592 -3.13898 -3.13311 0.00517 -0.00258 -3.14085 3.13434 -0.00394 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00005 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00014 0.00001 -0.00016 -0.00006 -0.00008 -0.00003 0.00001 0.00000 0.00001 0.00015 -0.00002 0.00011 -0.00006 -0.00001 0.00013 0.00003 0.00004 0.00002 0.00010 -0.00001 0.00002 0.00007 0.00003 0.00002 0.00007 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00004 0.00002 0.00002 0.00001 0.00006 0.00017 0.00004 0.00008 -0.00006 0.00007 -0.00014 -0.00005 0.00012 -0.00005 0.00004 0.00001 -0.00006 0.00004 0.00001 -0.00004 0.00012 -0.00009 0.00005 0.00003 -0.00009 0.00003 -0.00001 -0.00002 0.00009 -0.00012 0.00003 0.00000 -0.00004 0.00004 -0.00001 0.00004 -0.00003 -0.00002 -0.00005 0.00007 0.00004 0.00007 -0.00010 -0.00002 0.00000 0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00001 -0.00008 0.00004 0.00003 0.00003 -0.00002 0.00009 -0.00006 -0.00002 -0.00001 0.00008 0.00004 0.00004 0.00002 -0.00012 -0.00006 -0.00091 -0.00095 0.00117 0.00124 0.00121 0.00043 0.00051 -0.00041 -0.00050 -0.00047 0.00005 0.00019 -0.00013 0.00002 0.00002 0.00016 0.00005 0.00015 0.00019 0.00029 0.00016 0.00026 -0.00033 -0.00037 -0.00037 -0.00041 -0.00043 -0.00048 -0.00056 -0.00050 -0.00070 -0.00064 0.00030 0.00037 0.00045 0.00052 0.00019 0.00025 0.00009 0.00015 -0.00017 -0.00017 -0.00007 -0.00007 0.00031 0.00035 0.00024 0.00028 0.00020 0.00009 0.00014 0.00003 -0.00001 -0.00002 0.00004 0.00003 0.00036 0.00028 0.00033 0.00025 0.00000 0.00002 -0.00006 -0.00004 -0.00004 0.00000 -0.00004 0.00000 -0.00065 -0.00054 -0.00057 -0.00045 -0.00011 -0.00003 -0.00013 -0.00006 0.00012 0.00005 0.00008 0.00001 -0.00001 -0.00007 -0.00003 -0.00006 0.00002 0.00001 0.00002 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00003 -0.00006 -0.00009 0.00011 -0.00001 0.00000 -0.00004 0.00009 -0.00004 0.00004 0.00001 -0.00006 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00004 0.00003 0.00001 -0.00003 0.00001 -0.00005 0.00004 0.00004 -0.00005 0.00002 0.00004 -0.00005 0.00000 -0.00001 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0.00014 -0.00005 0.00000 0.00010 0.00003 0.00002 0.00001 0.00007 -0.00004 0.00001 0.00006 0.00002 0.00003 0.00006 0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00001 0.00005 0.00002 0.00002 0.00001 0.00008 0.00020 -0.00001 0.00011 -0.00012 -0.00002 -0.00003 -0.00006 0.00013 -0.00009 0.00012 -0.00003 -0.00002 0.00004 -0.00004 -0.00006 0.00010 -0.00004 0.00006 0.00004 -0.00010 0.00004 -0.00007 0.00002 0.00013 -0.00011 -0.00001 0.00001 -0.00009 0.00008 0.00003 -0.00001 -0.00001 0.00002 -0.00010 0.00006 0.00003 0.00005 -0.00008 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00015 -0.00008 -0.00003 -0.00004 0.00009 0.00010 0.00002 0.00004 -0.00013 -0.00010 -0.00146 -0.00141 0.00153 0.00162 0.00158 0.00099 0.00136 -0.00055 -0.00070 -0.00064 0.00008 0.00017 0.00003 0.00012 0.00011 0.00020 0.00016 0.00041 0.00027 0.00052 0.00017 0.00042 -0.00053 -0.00046 -0.00050 -0.00044 -0.00051 -0.00044 -0.00075 -0.00061 -0.00084 -0.00070 0.00041 0.00034 0.00050 0.00043 0.00022 0.00020 -0.00002 -0.00004 -0.00019 -0.00019 0.00006 0.00006 0.00055 0.00050 0.00040 0.00035 0.00017 0.00003 0.00023 0.00010 0.00001 0.00014 -0.00006 0.00007 0.00047 0.00011 0.00053 0.00017 -0.00005 -0.00003 -0.00002 0.00000 -0.00003 -0.00005 -0.00003 -0.00006 -0.00090 -0.00076 -0.00052 -0.00038 0.00007 -0.00004 0.00005 -0.00006 -0.00003 0.00008 -0.00001 0.00010 2.61740 2.80052 2.60750 2.79984 2.41624 2.41658 2.88729 2.90328 2.89313 2.09439 2.85524 2.57860 2.68384 2.67791 2.80031 2.80059 2.06955 2.56016 2.08092 2.64711 2.66647 2.07217 2.67200 2.07035 2.81790 2.67394 2.07090 2.66891 2.07106 2.07055 2.07110 2.07236 2.08002 2.08728 2.07826 2.07971 2.07989 2.08382 2.11358 2.14091 1.99639 1.84466 1.85839 1.98250 1.89983 1.87450 2.02841 2.17033 2.08300 2.10130 2.11358 2.06623 2.08874 2.12318 2.07067 2.14114 2.12912 2.01289 2.17437 2.01048 2.09711 2.13720 2.03341 2.10755 2.10977 2.08797 2.08544 2.10964 2.08579 2.08767 2.03014 2.15767 2.09445 2.08783 2.13103 2.06368 2.09872 2.08976 2.09471 2.09886 2.08953 2.09478 2.08309 2.09941 2.10067 2.11916 2.11969 2.04432 1.81045 1.93555 1.93555 1.92608 1.94428 1.91051 1.93780 1.80306 1.93918 1.94331 1.90474 1.93462 0.54085 -2.70768 2.85725 0.78966 -1.33691 -2.92577 0.26212 -1.23004 2.96842 0.89324 2.51103 -0.68890 -1.57806 1.50520 0.41194 -2.78798 -0.78040 2.43136 -2.90035 0.31142 1.29545 -1.77597 1.85277 -1.23549 -2.22780 0.96712 -0.12605 3.06887 -0.18901 2.98883 3.00783 -0.09752 -3.03809 0.09298 0.04347 -3.10864 -3.08052 0.05645 -0.00722 3.12975 3.08343 -0.04414 0.01063 -3.11694 0.04793 -2.98228 -3.13066 0.12232 3.09342 -0.01022 -0.03831 3.14124 -3.10752 0.02842 -0.02174 3.11421 0.05884 -3.12727 3.09543 -0.09068 -0.00103 3.13803 -3.13800 0.00106 -0.00583 3.14041 3.12173 -0.01523 0.02434 3.12699 -3.06932 0.03332 0.00599 -3.13902 -3.13306 0.00511 -0.00261 -3.14077 3.13433 -0.00384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000010 0.003355 0.000865 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.093630e-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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 16 16 17 17 18 19 19 20 20 20 21 21 21 11 20 14 21 8 15 6 7 10 22 8 9 12 13 11 15 23 19 24 14 16 25 17 26 15 18 27 18 28 29 30 31 32 33 34 35 36 37 1.3851 1.4821 1.3798 1.4817 1.2786 1.2788 1.5279 1.5363 1.531 1.1083 1.5108 1.3646 1.4202 1.4171 1.4819 1.482 1.0951 1.3548 1.1012 1.4008 1.4111 1.0965 1.4139 1.0956 1.4912 1.415 1.0959 1.4123 1.096 1.0957 1.096 1.0966 1.1007 1.1045 1.0998 1.1005 1.1006 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 14 6 6 6 7 7 10 5 5 8 5 5 12 3 3 6 6 6 15 5 5 19 1 1 8 7 7 16 7 7 17 2 2 11 4 4 9 12 12 18 13 13 18 16 16 17 10 10 30 1 1 1 32 32 33 2 2 2 35 35 36 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 20 21 7 10 22 10 22 22 8 9 9 12 13 13 6 11 11 15 23 23 19 24 24 8 14 14 16 25 25 17 26 26 11 15 15 9 14 14 18 27 27 18 28 28 17 29 29 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.0877 122.6654 114.3785 105.6986 106.4787 113.5905 108.8561 107.3937 116.2243 124.3438 119.3488 120.3969 121.0967 118.3889 119.6793 121.6439 118.6434 122.6746 121.9872 115.3357 124.58 115.1958 120.1542 122.4453 116.5123 120.754 120.8802 119.637 119.4823 120.872 119.5079 119.6153 116.3174 123.6312 119.9993 119.6218 122.096 118.2446 120.2478 119.733 120.019 120.2557 119.7238 120.0199 119.3525 120.2887 120.3585 121.4214 121.4477 117.1301 103.7305 110.8991 110.8907 110.3606 111.4005 109.4664 111.0223 103.3021 111.106 111.341 109.1414 110.8512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 11 11 11 21 21 14 14 14 7 7 10 10 22 22 6 6 10 10 22 22 6 6 7 7 22 22 5 5 9 9 5 5 8 8 5 5 13 13 5 5 12 12 3 3 6 6 6 6 23 23 5 5 24 24 1 1 8 8 7 7 25 25 7 7 26 26 2 2 11 11 12 12 27 27 13 13 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 11 11 20 20 20 14 14 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 19 19 19 19 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 8 14 32 33 34 11 15 35 36 37 8 9 8 9 8 9 12 13 12 13 12 13 19 24 19 24 19 24 3 11 3 11 15 23 15 23 16 25 16 25 17 26 17 26 1 14 1 14 4 14 4 14 30 31 30 31 2 15 2 15 18 27 18 27 18 28 18 28 4 9 4 9 17 29 17 29 16 29 16 31.0723 -155.0582 163.6203 45.1512 -76.6898 -167.6913 14.9407 -70.4444 170.1179 51.2158 143.8664 -39.4807 -90.4179 86.235 23.5962 -159.751 -44.7232 139.2829 -166.1928 17.8132 74.2142 -101.7797 106.1864 -70.762 -127.6146 55.437 -7.1928 175.8588 -10.7866 171.2822 172.3838 -5.5474 -174.0935 5.3083 2.4616 -178.1366 -176.5136 3.2228 -0.4127 179.3237 176.6783 -2.5182 0.6059 -178.5906 2.7146 -170.9008 -179.3966 6.988 177.2302 -0.5875 -2.2084 179.9739 -178.0485 1.6204 -1.242 178.4269 3.3448 -179.1856 177.325 -5.2054 -0.0561 179.7978 -179.7929 0.061 -0.332 179.9352 178.8637 -0.8692 1.4463 179.207 -175.8294 1.9312 0.3393 -179.8506 -179.5142 0.296 -0.1476 -179.9576 179.5845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.17949999999985 AuxInfo=1/0/N:19,21,20,10,18,16,17,12,13,9,7,5,6,15,8,14,11,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s5;s1s8;s7;s7;s2s11;s4s9s14;s12;s13;s16s17;s10;s1;s2;s5;s9;s10;s12;s13;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.791083 0.000000 2.729424 4.726838 0.000000 4.747775 2.776648 5.325291 0.000000 4.982237 5.754322 2.826272 4.842024 0.000000 3.782423 4.258167 2.371179 3.565379 1.497696 0.000000 5.953491 6.514629 3.892765 5.296145 1.523552 2.512806 0.000000 2.433804 3.736730 1.227890 4.097414 2.548434 1.487575 3.613929 0.000000 4.234811 3.780462 3.562915 2.353485 2.488652 1.337679 3.107941 2.449586 0.000000 5.930449 6.486023 3.878616 5.267528 1.513076 2.488700 2.503119 3.592705 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AuxInfo=1/0/N:19,21,20,10,18,16,17,12,13,9,7,5,6,15,8,14,11,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s5;s1s8;s7;s7;s2s11;s4s9s14;s12;s13;s16s17;s10;s1;s2;s5;s9;s10;s12;s13;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.631771 0.000000 2.897376 4.768701 0.000000 4.793993 2.935737 5.459047 0.000000 5.088127 5.826199 2.840534 4.944284 0.000000 3.862840 4.308038 2.414668 3.637670 1.527895 0.000000 6.330221 6.725694 4.173817 5.294104 1.536315 2.575365 0.000000 2.513289 3.737971 1.278641 4.184692 2.580156 1.510840 3.855576 0.000000 4.278925 3.842620 3.630384 2.388529 2.559077 1.364550 3.064233 2.483050 0.000000 5.589086 6.326560 3.509527 5.433811 1.530978 2.438075 2.566464 3.293813 3.252434 0.000000 1.385069 2.362175 2.412256 3.675536 3.934791 2.573903 5.102269 1.481863 2.894620 4.506716 0.000000 6.494973 6.702108 4.595261 5.223834 2.566134 3.056337 1.420158 4.213465 3.287273 3.876856 5.293234 0.000000 7.596707 7.935329 5.352135 6.251320 2.572427 3.791139 1.417114 5.101105 4.153481 2.915287 6.359618 2.436961 0.000000 2.369102 1.379839 3.667787 2.425993 4.449750 2.928978 5.362391 2.506170 2.551720 5.013374 1.400754 5.417073 6.577566 0.000000 3.748017 2.531135 4.180833 1.278836 3.929173 2.498324 4.523763 2.906462 1.481952 4.507843 2.504867 4.557564 5.624762 1.491157 0.000000 7.841920 7.869005 5.980282 6.113301 3.868163 4.428835 2.462708 5.614983 4.463318 5.021868 6.638046 1.411056 2.818385 6.641328 5.657774 0.000000 8.779271 8.944605 6.583337 7.011808 3.874523 4.966555 2.462454 6.311327 5.135788 4.323917 7.518653 2.818106 1.413928 7.619449 6.549062 2.440493 0.000000 8.893086 8.920859 6.855673 6.955214 4.387660 5.230806 2.852718 6.532909 5.270245 5.208659 7.644654 2.450449 2.450776 7.653003 6.568755 1.414956 1.412350 0.000000 5.826678 6.978295 3.629131 6.514404 2.556099 3.418249 3.693101 3.791605 4.405820 1.354766 4.991694 4.996597 3.906439 5.741537 5.512186 6.138877 5.291053 6.268653 0.000000 1.482083 4.032746 2.814942 6.089266 5.409255 4.499168 6.801906 3.021744 5.228157 5.711486 2.496978 7.147442 7.981654 3.710959 4.971179 8.535309 9.248583 9.499574 5.601238 0.000000 4.086108 1.481729 6.114517 2.777949 6.803404 5.285597 7.481503 5.003897 4.494779 7.332475 3.746469 7.312162 8.635841 2.511273 3.022822 8.316819 9.502869 9.364312 8.126880 5.496309 0.000000 4.993131 6.188002 2.318488 5.739444 1.108306 2.126850 2.165458 2.574108 3.386551 2.141659 4.050530 2.954617 3.160746 4.849345 4.615411 4.238014 4.387507 4.828041 2.635357 5.090822 7.294377 0.000000 5.370362 4.707430 4.555649 2.585870 2.828077 2.155123 2.823218 3.500351 1.095139 3.424180 3.986952 3.020911 3.668861 3.515882 2.187349 3.959257 4.473079 4.600692 4.721540 6.310638 5.120749 3.817856 0.000000 6.079463 6.395509 4.377790 5.106742 2.234248 2.830894 2.866954 3.902180 3.187720 1.101171 4.904446 4.155520 2.956646 5.132175 4.393139 5.165096 4.259966 5.213650 2.132311 6.355158 7.240156 3.106034 3.099272 0.000000 5.744342 5.972116 4.101691 4.812405 2.765622 2.780928 2.181600 3.677718 3.018179 4.239660 4.615709 1.096538 3.433402 4.749622 4.067177 2.171745 3.914599 3.439900 5.307596 6.486745 6.598244 2.994736 3.040902 4.616196 0.000000 7.789152 8.240189 5.496162 6.653076 2.774379 4.088012 2.176666 5.315703 4.542905 2.517141 6.592969 3.432039 1.095570 6.885782 5.997513 3.913803 2.174965 3.439707 3.294756 8.034296 9.014043 3.343654 4.126244 2.477704 4.342407 0.000000 8.194284 8.107598 6.536276 6.402064 4.738595 5.088645 3.451331 6.154717 5.022121 5.997813 7.048148 2.173902 3.914219 6.975828 6.034244 1.095871 3.435644 2.180489 7.116230 8.975749 8.444219 5.028530 4.563063 6.158440 2.494232 5.009606 0.000000 9.740145 9.895097 7.496986 7.871898 4.747275 5.905972 3.450652 7.256502 6.058363 4.934843 8.476946 3.914034 2.176454 8.572132 7.467833 3.436147 1.095955 2.178222 5.777525 10.155505 10.436166 5.251512 5.340939 4.767433 5.010531 2.498767 4.345169 0.000000 9.919254 9.853062 7.917670 7.777967 5.483222 6.296397 3.948400 7.595046 6.257276 6.272728 8.672168 3.444011 3.445211 8.621615 7.494850 2.183226 2.181623 1.095683 7.313065 10.557305 10.206655 5.898498 5.527178 6.228044 4.344369 4.345675 2.515829 2.514430 0.000000 6.484618 7.547826 4.553447 7.061700 3.554188 4.306765 4.588078 4.661310 5.137421 2.141182 5.708857 5.945429 4.584773 6.388664 6.151609 7.024396 5.917991 7.019698 1.095969 6.182275 8.667604 3.728680 5.385250 2.479420 6.314995 3.786165 8.037126 6.252296 8.027916 0.000000 5.660191 7.185668 3.202601 7.058279 2.814809 3.688103 4.017933 3.731848 4.880305 2.142020 5.004067 5.189687 4.379962 5.969201 5.944540 6.365991 5.727546 6.600850 1.096643 5.232005 8.438996 2.435182 5.333420 3.116650 5.387066 3.894667 7.282751 6.267835 7.644577 1.870809 0.000000 2.045117 4.325933 3.900429 6.737138 6.501782 5.537203 7.885552 4.071875 6.159826 6.769353 3.320861 8.188000 9.073923 4.337918 5.719028 9.564673 10.336734 10.562555 6.614906 1.100695 5.707727 6.188492 7.248746 7.372762 7.480921 9.121356 9.958924 11.248128 11.612885 7.122058 6.239677 0.000000 2.141127 4.371854 2.816498 6.129104 5.130888 4.355487 6.615346 3.017487 5.132530 5.143509 2.731303 7.172238 7.668775 3.913970 5.010784 8.582136 9.004325 9.414538 4.880095 1.104515 5.838396 4.880159 6.166425 5.749875 6.657442 7.578917 9.142771 9.838426 10.497258 5.325462 4.576581 1.810374 0.000000 2.137398 4.761781 2.423157 6.607506 5.238222 4.532246 6.578214 3.038205 5.452735 5.694909 2.933696 6.863634 7.772599 4.270928 5.413659 8.224710 9.001127 9.206912 5.530412 1.099761 6.210253 4.713412 6.512317 6.483901 6.187878 7.871132 8.637487 9.920053 10.248547 6.222581 4.979777 1.817798 1.799732 0.000000 4.730773 2.139309 6.564798 2.487330 6.921923 5.454484 7.562317 5.379716 4.509884 7.275419 4.230887 7.509056 8.593961 2.911497 3.052744 8.476117 9.451320 9.402522 8.102550 6.068870 1.100528 7.545133 4.986222 7.024589 6.927243 8.901505 8.678644 10.316174 10.232251 8.537429 8.546251 6.325760 6.231209 6.850515 0.000000 4.382498 2.038960 6.758662 3.874766 7.743976 6.216847 8.488563 5.749297 5.529708 8.262128 4.373433 8.301063 9.674557 3.331212 4.073521 9.318476 10.562023 10.405533 8.968257 5.716787 1.100626 8.154642 6.203301 8.217246 7.531569 10.041094 9.403650 11.507486 11.246689 9.489717 9.216742 5.718436 6.149262 6.477755 1.817730 0.000000 4.530573 2.141983 6.257892 2.623268 6.745660 5.262269 7.227325 5.137850 4.383714 7.461131 4.044695 6.862524 8.404709 2.791684 2.993235 7.748947 9.144131 8.854160 8.374343 6.003321 1.102672 7.244274 4.900505 7.379889 6.104328 8.905892 7.757148 10.105335 9.630568 9.006677 8.673890 6.303697 6.430300 6.567811 1.795237 1.814173 0.000000 0.4882296 0.1878397 0.1546688 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10959 LenP2D= 35054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.41D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 236 236 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -956.603724636015 -956.562302615811 0.041422020205 -956.847981480878 -0.285678865067 -956.903452377559 -0.055470896681 -956.940658069921 -0.037205692362 -956.944881929271 -0.004223859350 -956.947727302877 -0.002845373606 -956.947860421868 -0.000133118990 -956.947869915617 -0.000009493749 -956.947873731970 -0.000003816353 -956.947889987386 -0.000016255416 -956.947890240934 -0.000000253548 -956.947890114966 0.000000125969 -956.947890325768 -0.000000210803 -956.947890369601 -0.000000043833 -956.947890372626 -0.000000003025 -956.947890372717 -0.000000000091 -956.947890372790 -0.000000000073 -956.947890372721 0.000000000069 -956.947890373 19 9.539773531655e+02 -5.478889549352e+03 1.945242602273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.44211622e-01 9.84752887e-02 -7.78049762e-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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008979902 -0.022111570 -0.020532286 0.005403812 0.019388059 0.023973280 -0.011114331 0.047069311 -0.032954418 0.014145593 -0.050777861 0.034305380 -0.010780973 0.013989238 0.000437582 -0.007209258 0.014137740 -0.011480409 0.028243198 0.020358052 0.016838007 0.007842056 -0.032813685 0.024367416 0.008759502 -0.015449193 0.011839026 0.005491962 -0.004313764 0.004721777 -0.011069628 0.019496629 -0.013457271 -0.004533237 -0.000973464 -0.020351616 -0.013479354 -0.019742096 0.010560390 0.006759553 -0.015270932 0.012136992 -0.017723412 0.034209585 -0.021997464 -0.003086716 -0.000762321 -0.013230049 -0.006210016 -0.007918245 0.007562730 -0.010006052 -0.008466297 -0.004974703 -0.003349622 0.007988032 0.001613670 0.023556293 0.027330963 0.008556302 0.012652446 -0.027603064 -0.021749349 0.006266268 0.002023137 -0.004378395 -0.004445660 -0.004583323 0.003966166 0.004970027 -0.006807228 0.004099141 0.004560158 0.005231911 -0.002192057 0.002736608 0.004604233 0.005758498 -0.001730149 -0.000212354 -0.006543454 -0.003574377 -0.004065552 0.004034938 -0.004813367 -0.003936321 -0.002371901 -0.003544516 0.003551994 0.005865683 -0.002990144 0.006319370 -0.005351980 0.002215408 0.000968835 -0.004886744 0.003065889 -0.003226283 0.006973996 -0.004891695 0.005624977 0.003282993 -0.005651955 -0.005727998 0.000539821 0.004832331 -0.000850519 0.002229075 -0.002316739 0.003320004 -0.007210767 0.050777861 0.014176414 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -956.984611332475 -956.984638939639 -0.000027607164 -956.984637757664 0.000001181974 -956.984638800480 -0.000001042815 -956.984639060212 -0.000000259733 -956.984639141742 -0.000000081529 -956.984639144798 -0.000000003056 -956.984639144971 -0.000000000173 -956.984639144960 0.000000000011 -956.984639144984 -0.000000000025 -956.984639145 10 9.523528341015e+02 -5.412448293465e+03 1.913392491983e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.810045 -18.801812 -18.775030 -18.773802 -10.009120 -10.008667 -9.988719 -9.983911 -9.950760 -9.950412 -9.946592 -9.931308 -9.929040 -9.921998 -9.919272 -9.909198 -9.908994 -9.908283 -9.907114 -9.906414 -9.903391 -0.995504 -0.977888 -0.959536 -0.954690 -0.796174 -0.776854 -0.746358 -0.710125 -0.683584 -0.676144 -0.664997 -0.647443 -0.632714 -0.608572 -0.559591 -0.551430 -0.540721 -0.530351 -0.505722 -0.486492 -0.469624 -0.467764 -0.457354 -0.431779 -0.429973 -0.417016 -0.411189 -0.406927 -0.404220 -0.396809 -0.392675 -0.386482 -0.379614 -0.376634 -0.374881 -0.364463 -0.358134 -0.357473 -0.345309 -0.326401 -0.324035 -0.315847 -0.306672 -0.303956 -0.298721 -0.285837 -0.273718 -0.264889 -0.240097 -0.229783 -0.228337 -0.221198 -0.215404 -0.193318 -0.155511 -0.054975 -0.042676 -0.039918 -0.033350 -0.022900 0.015480 0.049946 0.075160 0.086807 0.089865 0.092341 0.101085 0.105803 0.109786 0.121407 0.129126 0.131445 0.136349 0.138435 0.148833 0.155959 0.159532 0.167556 0.169676 0.172622 0.176793 0.178081 0.186085 0.186347 0.204754 0.207275 0.211120 0.219641 0.223953 0.229964 0.233729 0.237117 0.251880 0.255840 0.263276 0.267133 0.270097 0.279519 0.281376 0.290368 0.290827 0.297256 0.301213 0.303891 0.311752 0.319340 0.322930 0.330746 0.340457 0.344055 0.352379 0.359901 0.365404 0.367351 0.372962 0.380728 0.385670 0.398344 0.400895 0.406248 0.408435 0.419823 0.424987 0.426745 0.436348 0.448440 0.465476 0.470739 0.474744 0.483202 0.491177 0.494358 0.498171 0.511896 0.524773 0.530478 0.544239 0.556157 0.558037 0.565033 0.575179 0.589758 0.614458 0.622655 0.635174 0.650412 0.665100 0.685094 0.705135 0.719751 0.727848 0.738804 0.743722 0.761276 0.771279 0.799967 0.812721 0.825572 0.830982 0.849152 0.860751 0.874972 0.879134 0.892346 0.911121 0.917594 0.927505 0.931308 0.949155 0.977143 0.983231 1.016838 1.028549 1.049266 1.049521 1.061039 1.066938 1.076303 1.078714 1.084819 1.106557 1.122763 1.130382 1.139542 1.155462 1.173077 1.179279 1.201092 1.216154 1.281606 1.336729 1.343240 1.356866 1.393973 1.487128 1.504083 1.662352 1.700099 1.759585 1.795040 22.247847 22.360019 22.449994 22.502216 22.512729 22.541092 22.550742 22.557294 22.564955 22.610098 22.638492 22.681402 22.683209 22.692785 22.725095 22.740516 22.776858 41.522750 41.528079 41.541839 41.576687 29.116258 29.116582 29.116821 29.117051 15.955258 15.954747 15.954560 15.954442 15.953484 15.958416 15.958577 15.951960 15.955655 15.955235 15.955776 15.955693 15.955509 15.956235 15.954389 15.954480 15.956387 2.449916 2.544152 2.663720 2.730883 1.529880 1.566165 1.579557 1.680170 1.605161 1.611854 1.784652 1.640038 1.707918 1.754340 1.541729 1.466862 1.649681 1.568485 1.324123 1.318237 1.589985 1.587511 1.518611 1.336706 1.221088 1.314836 1.290905 1.272124 1.518229 1.339287 1.384225 1.318005 2.144159 1.268518 1.233281 1.394267 1.621610 1.632952 1.545533 1.491872 1.117457 1.267696 1.983637 1.555257 1.422527 2.225508 2.177837 1.536895 1.274648 1.516014 1.431765 2.211228 1.906805 2.100407 2.074153 1.559939 1.519565 1.437150 1.844033 1.653158 2.160175 2.114266 1.959743 1.500401 1.491807 1.311565 1.354499 1.190035 1.266146 1.395318 1.300264 1.319865 1.236565 1.741625 1.504960 1.330468 1.572567 1.773424 1.516301 1.436755 1.145674 1.235072 1.645124 1.557777 1.758751 1.029058 1.454186 1.392835 1.466573 1.223789 1.339606 1.578484 1.163099 1.477480 1.395557 1.380944 1.691360 1.837834 1.476294 1.316883 1.669484 1.673834 1.463929 2.023401 1.909847 2.165598 1.574777 1.672094 1.945816 2.082593 1.584017 1.883996 1.753466 1.869023 1.632021 1.888073 1.675348 1.857095 1.792793 1.854112 1.773094 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0.26451 0.23844 0.45733 1.13255 0.85911 0.97594 0.88176 1.33096 1.05081 0.97382 0.42303 0.23278 0.34855 1.13257 0.85910 0.97796 0.87987 1.34644 1.04221 0.96184 0.43940 0.23139 0.35349 1.17423 0.81393 0.71986 0.69114 0.84833 0.92985 0.88727 0.04685 0.15773 0.11462 1.17448 0.81374 0.75838 0.46088 0.89101 0.92078 0.73941 -0.11541 -0.27082 0.18409 1.17441 0.81392 0.75196 0.43968 0.88331 0.81121 0.88200 -0.09161 0.07200 -0.12233 1.17455 0.81370 0.78304 0.40822 0.91952 0.84540 0.72720 0.12929 0.08388 0.17750 1.17437 0.81385 0.74991 0.61582 0.90836 0.94246 0.76661 0.17826 0.13561 0.22251 1.17449 0.81400 0.76107 0.44974 0.74693 0.94423 0.87598 0.25385 0.01563 0.02869 1.17436 0.81386 0.76298 0.35378 0.83094 0.88036 0.84059 0.02995 -0.01272 0.19737 1.17437 0.81402 0.75029 0.55660 0.91718 0.81786 0.88279 0.14599 0.16759 0.14932 1.17438 0.81402 0.75026 0.57403 0.89315 0.82385 0.89889 0.04768 0.20135 0.22912 1.17439 0.81384 0.76622 0.37795 0.78014 0.92527 0.83732 0.01972 0.07033 0.18549 1.17456 0.81381 0.78860 0.35557 0.92570 0.84803 0.72047 0.02859 0.04553 0.17631 1.17441 0.81413 0.75490 0.53074 0.89238 0.81608 0.89624 -0.01086 0.20501 0.16538 1.17441 0.81412 0.75467 0.53096 0.91046 0.81046 0.88326 0.14149 0.14791 0.06723 1.17442 0.81416 0.75495 0.53876 0.90678 0.81907 0.87701 0.11285 0.19478 0.05360 1.17446 0.81425 0.75553 0.61859 0.73645 0.93123 0.94046 0.26655 0.12197 0.23542 1.17439 0.81430 0.75281 0.68435 0.98487 0.66918 0.96794 0.19726 0.05938 0.19679 1.17439 0.81428 0.75417 0.68380 0.94611 0.69250 0.98277 0.18309 0.06188 0.20420 0.50324 0.21689 0.50737 0.19949 0.51401 0.23955 0.51610 0.24334 0.51573 0.23115 0.51614 0.25628 0.51612 0.25823 0.51580 0.25433 0.51236 0.26836 0.51081 0.25448 0.51367 0.25252 0.51200 0.26512 0.50965 0.23125 0.50985 0.23805 0.51355 0.25476 0.51102 0.25434 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 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.243869 -0.222233 -0.209313 -0.224277 -0.383808 0.443456 0.385446 -0.062321 -0.507768 -0.064626 0.128509 -0.376008 -0.406706 0.049327 0.122837 -0.238408 -0.234975 -0.246379 -0.594901 -0.501259 -0.497165 0.279876 0.293135 0.246445 0.240555 0.253127 0.227576 0.225652 0.229869 0.219286 0.234709 0.233806 0.222877 0.259099 0.252106 0.231683 0.234641 0.00000 -9.23359650e-02 1.31927370e-01 2.73725469e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2347 0.3353 0.6957 0.8072 -112.0752 -121.1063 -117.8115 3.1087 -1.4149 8.5807 4.9225 -4.1087 -0.8138 3.1087 -1.4149 8.5807 -0.8945 39.2366 30.6525 39.2996 -39.6656 15.3990 -11.9421 -4.1493 0.6656 -5.1363 -5995.9124 -2159.2828 -754.5329 -60.7498 -2.7518 -62.9117 -99.2943 31.4179 -109.3908 -1195.1966 -1200.6456 -462.9353 14.8982 -1.1139 -24.2920 0 -956.9846391 6.198E-9 2.187E-5 3.6597403,-3.0546822,-0.6050581,2.3112278,-1.05196,6.3795316 C01 [X(C17H16O4)] -0.092336 0.1319274 0.2737255 @ -0.000003684 0.000041674 0.000021194 -0.000004213 -0.000049616 0.000034839 -0.000002662 -0.000004625 -0.000017384 -0.000008294 0.000005959 -0.000008931 -0.000000168 0.000029644 0.000016461 -0.000038799 -0.000032735 0.000019962 -0.000006421 0.000029193 0.000068386 0.000030351 0.000024821 0.000007128 0.000003075 0.000032565 -0.000021042 0.000005210 -0.000002594 -0.000003252 0.000001316 0.000021171 0.000002051 -0.000026485 -0.000046017 -0.000057376 0.000011376 -0.000001459 -0.000011486 0.000024324 -0.000016559 -0.000063391 0.000015658 -0.000034319 0.000050027 0.000031491 0.000015309 -0.000003855 -0.000016083 -0.000015107 -0.000023182 -0.000017462 0.000005656 0.000032126 0.000010136 0.000003333 -0.000007090 0.000004032 -0.000067862 -0.000032549 0.000007871 0.000073311 0.000033161 0.000003858 -0.000004259 -0.000013171 -0.000005644 -0.000013123 -0.000002169 -0.000002353 -0.000003238 -0.000004614 0.000009210 0.000005703 0.000006367 0.000003777 0.000011593 0.000003493 -0.000003763 -0.000003043 -0.000000305 -0.000000272 0.000005304 0.000007644 -0.000003571 0.000000429 -0.000001224 0.000000787 0.000006245 0.000002593 -0.000000016 0.000007226 -0.000004127 0.000003470 0.000002563 -0.000003591 -0.000000437 0.000004738 0.000006905 -0.000002602 0.000004676 -0.000006412 -0.000006511 -0.000009648 -0.000004155 -0.000003361 -0.000009287 -0.000009860 -0.000013142 -0.000017619 -0.000013173 268.17949999999985 AuxInfo=1/0/N:19,21,20,10,18,16,17,12,13,9,7,5,6,15,8,14,11,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s5;s1s8;s7;s7;s2s11;s4s9s14;s12;s13;s16s17;s10;s1;s2;s5;s9;s10;s12;s13;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000115019 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:19,21,20,10,18,16,17,12,13,9,7,5,6,15,8,14,11,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s5;s1s8;s7;s7;s2s11;s4s9s14;s12;s13;s16s17;s10;s1;s2;s5;s9;s10;s12;s13;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26979.inp" -scrdir="/scratch/" chk=000115019-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115019 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000215 0.000056 0.099601 0.027168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.151573e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1589.7183636403 242 568 242 75 75 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 37 37 37 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 0 268.17949999999985 AuxInfo=1/0/N:19,21,20,10,18,16,17,12,13,9,7,5,6,15,8,14,11,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s5;s1s8;s7;s7;s2s11;s4s9s14;s12;s13;s16s17;s10;s1;s2;s5;s9;s10;s12;s13;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.631771 0.000000 2.897375 4.768701 0.000000 4.793992 2.935737 5.459046 0.000000 5.088127 5.826199 2.840533 4.944284 0.000000 3.862839 4.308038 2.414668 3.637670 1.527895 0.000000 6.330221 6.725694 4.173817 5.294104 1.536316 2.575366 0.000000 2.513289 3.737970 1.278641 4.184691 2.580156 1.510840 3.855576 0.000000 4.278925 3.842620 3.630383 2.388529 2.559077 1.364550 3.064234 2.483049 0.000000 5.589086 6.326561 3.509527 5.433811 1.530979 2.438076 2.566465 3.293814 3.252435 0.000000 1.385068 2.362174 2.412257 3.675535 3.934791 2.573903 5.102270 1.481863 2.894619 4.506717 0.000000 6.494972 6.702108 4.595260 5.223833 2.566135 3.056337 1.420157 4.213465 3.287273 3.876856 5.293234 0.000000 7.596707 7.935329 5.352135 6.251319 2.572427 3.791139 1.417113 5.101105 4.153481 2.915287 6.359618 2.436962 0.000000 2.369101 1.379839 3.667787 2.425994 4.449750 2.928978 5.362392 2.506169 2.551720 5.013375 1.400753 5.417073 6.577566 0.000000 3.748018 2.531135 4.180833 1.278835 3.929173 2.498323 4.523763 2.906462 1.481952 4.507843 2.504867 4.557564 5.624762 1.491158 0.000000 7.841920 7.869004 5.980281 6.113301 3.868164 4.428835 2.462708 5.614983 4.463318 5.021868 6.638046 1.411056 2.818385 6.641328 5.657773 0.000000 8.779271 8.944605 6.583336 7.011808 3.874524 4.966556 2.462454 6.311328 5.135788 4.323918 7.518653 2.818106 1.413928 7.619450 6.549061 2.440493 0.000000 8.893085 8.920858 6.855672 6.955214 4.387660 5.230806 2.852717 6.532909 5.270245 5.208659 7.644654 2.450449 2.450775 7.653003 6.568754 1.414956 1.412349 0.000000 5.826677 6.978295 3.629131 6.514403 2.556098 3.418249 3.693101 3.791605 4.405819 1.354765 4.991694 4.996597 3.906439 5.741537 5.512186 6.138877 5.291053 6.268653 0.000000 1.482083 4.032745 2.814943 6.089266 5.409255 4.499168 6.801907 3.021744 5.228157 5.711487 2.496978 7.147442 7.981654 3.710959 4.971180 8.535309 9.248583 9.499574 5.601238 0.000000 4.086109 1.481730 6.114517 2.777949 6.803404 5.285596 7.481504 5.003897 4.494779 7.332475 3.746469 7.312161 8.635841 2.511274 3.022823 8.316819 9.502870 9.364312 8.126879 5.496309 0.000000 4.993130 6.188001 2.318488 5.739444 1.108306 2.126850 2.165459 2.574107 3.386551 2.141660 4.050530 2.954617 3.160747 4.849345 4.615411 4.238014 4.387507 4.828041 2.635357 5.090822 7.294377 0.000000 5.370362 4.707430 4.555649 2.585870 2.828077 2.155123 2.823218 3.500351 1.095140 3.424180 3.986952 3.020911 3.668861 3.515883 2.187349 3.959257 4.473079 4.600691 4.721540 6.310638 5.120750 3.817856 0.000000 6.079462 6.395509 4.377789 5.106742 2.234248 2.830894 2.866954 3.902180 3.187720 1.101171 4.904446 4.155520 2.956645 5.132175 4.393139 5.165096 4.259966 5.213649 2.132310 6.355158 7.240156 3.106034 3.099272 0.000000 5.744342 5.972116 4.101690 4.812404 2.765622 2.780928 2.181599 3.677718 3.018179 4.239660 4.615709 1.096537 3.433401 4.749622 4.067176 2.171745 3.914598 3.439899 5.307595 6.486745 6.598244 2.994735 3.040902 4.616195 0.000000 7.789152 8.240189 5.496162 6.653075 2.774380 4.088013 2.176666 5.315703 4.542905 2.517140 6.592969 3.432040 1.095570 6.885782 5.997513 3.913804 2.174965 3.439707 3.294756 8.034297 9.014043 3.343655 4.126243 2.477704 4.342407 0.000000 8.194285 8.107599 6.536276 6.402064 4.738595 5.088646 3.451331 6.154717 5.022122 5.997814 7.048148 2.173903 3.914219 6.975829 6.034244 1.095871 3.435644 2.180490 7.116230 8.975750 8.444220 5.028530 4.563063 6.158440 2.494233 5.009606 0.000000 9.740145 9.895097 7.496985 7.871899 4.747276 5.905972 3.450652 7.256503 6.058363 4.934843 8.476946 3.914034 2.176454 8.572132 7.467832 3.436147 1.095955 2.178221 5.777525 10.155506 10.436166 5.251513 5.340939 4.767433 5.010531 2.498768 4.345169 0.000000 9.919254 9.853063 7.917669 7.777967 5.483222 6.296398 3.948400 7.595046 6.257277 6.272728 8.672168 3.444011 3.445211 8.621616 7.494850 2.183227 2.181623 1.095684 7.313065 10.557305 10.206656 5.898498 5.527178 6.228044 4.344369 4.345675 2.515829 2.514429 0.000000 6.484617 7.547826 4.553447 7.061699 3.554188 4.306764 4.588078 4.661309 5.137421 2.141181 5.708857 5.945429 4.584773 6.388663 6.151609 7.024396 5.917991 7.019697 1.095969 6.182275 8.667604 3.728680 5.385249 2.479419 6.314994 3.786165 8.037125 6.252296 8.027916 0.000000 5.660191 7.185668 3.202602 7.058279 2.814809 3.688103 4.017933 3.731849 4.880305 2.142020 5.004067 5.189687 4.379963 5.969202 5.944541 6.365992 5.727546 6.600849 1.096643 5.232006 8.438997 2.435182 5.333420 3.116649 5.387066 3.894667 7.282751 6.267835 7.644577 1.870808 0.000000 2.045118 4.325933 3.900429 6.737138 6.501782 5.537203 7.885552 4.071876 6.159826 6.769354 3.320861 8.188000 9.073923 4.337918 5.719029 9.564674 10.336734 10.562555 6.614906 1.100695 5.707728 6.188491 7.248747 7.372762 7.480921 9.121356 9.958925 11.248129 11.612885 7.122057 6.239678 0.000000 2.141127 4.371854 2.816499 6.129104 5.130888 4.355487 6.615347 3.017487 5.132530 5.143509 2.731304 7.172238 7.668776 3.913970 5.010785 8.582137 9.004326 9.414538 4.880095 1.104515 5.838397 4.880159 6.166425 5.749875 6.657442 7.578917 9.142771 9.838426 10.497259 5.325462 4.576582 1.810375 0.000000 2.137398 4.761781 2.423157 6.607506 5.238222 4.532246 6.578215 3.038206 5.452735 5.694910 2.933697 6.863634 7.772600 4.270927 5.413659 8.224711 9.001127 9.206912 5.530412 1.099761 6.210253 4.713412 6.512318 6.483901 6.187877 7.871133 8.637488 9.920054 10.248548 6.222582 4.979778 1.817798 1.799733 0.000000 4.730773 2.139308 6.564797 2.487330 6.921923 5.454483 7.562318 5.379716 4.509884 7.275419 4.230886 7.509056 8.593961 2.911497 3.052745 8.476117 9.451321 9.402522 8.102550 6.068870 1.100527 7.545133 4.986223 7.024590 6.927243 8.901505 8.678645 10.316174 10.232252 8.537429 8.546252 6.325760 6.231209 6.850514 0.000000 4.382498 2.038961 6.758662 3.874766 7.743976 6.216846 8.488564 5.749297 5.529708 8.262128 4.373433 8.301063 9.674557 3.331212 4.073521 9.318476 10.562023 10.405533 8.968257 5.716787 1.100626 8.154642 6.203301 8.217246 7.531569 10.041094 9.403651 11.507487 11.246690 9.489718 9.216742 5.718436 6.149262 6.477755 1.817730 0.000000 4.530574 2.141984 6.257892 2.623267 6.745660 5.262268 7.227326 5.137850 4.383713 7.461131 4.044695 6.862523 8.404708 2.791684 2.993235 7.748946 9.144131 8.854160 8.374343 6.003321 1.102672 7.244274 4.900505 7.379889 6.104328 8.905892 7.757148 10.105334 9.630568 9.006677 8.673890 6.303698 6.430301 6.567812 1.795237 1.814173 0.000000 C17H16O4 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 0 268.17949999999985 AuxInfo=1/0/N:19,21,20,10,18,16,17,12,13,9,7,5,6,15,8,14,11,4,3,2,1/E:(6,7)(8,9)/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.1,19.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s3s6;s6;s5;s1s8;s7;s7;s2s11;s4s9s14;s12;s13;s16s17;s10;s1;s2;s5;s9;s10;s12;s13;s16;s17;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4882296 0.1878397 0.1546688 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= 12561 NPrTT= 64750 LenC2= 10959 LenP2D= 35054. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.41D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 235 236 237 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -956.661661153005 -956.750661163107 -0.089000010102 -956.842403458782 -0.091742295676 -956.293361520699 0.549041938084 -956.936608546676 -0.643247025977 -956.946863086514 -0.010254539838 -956.980852182979 -0.033989096464 -956.984265393707 -0.003413210728 -956.984538302972 -0.000272909265 -956.984595510492 -0.000057207520 -956.984598933745 -0.000003423253 -956.984652827572 -0.000053893827 -956.984652416140 0.000000411432 -956.984651878721 0.000000537419 -956.984652930279 -0.000001051557 -956.984653426994 -0.000000496716 -956.984653429922 -0.000000002928 -956.984653430320 -0.000000000398 -956.984653430333 -0.000000000013 -956.984653430395 -0.000000000061 -956.984653430 20 9.523526605284e+02 -5.412447893332e+03 1.913392215733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468239. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 2.04D+03 3.27D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 9.43D+02 3.89D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 3.90D+00 1.55D-01. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.50D-03 4.81D-03. 85 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 3.17D-07 3.76D-05. 12 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 3.32D-11 5.85D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 6.60D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 544 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.622 -3.990 242.351 -7.548 -3.447 141.468 397.167 -68.877 793.831 0.250 -150.210 315.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3327.700S 2017-08-29T06:26:37.000+02:00 -18.81004 -18.80181 -18.77503 -18.77380 -10.00912 -10.00867 -9.98871 -9.98390 -9.95076 -9.95041 -9.94659 -9.93131 -9.92903 -9.92201 -9.91929 -9.90921 -9.90901 -9.90829 -9.90713 -9.90643 -9.90341 -0.99550 -0.97789 -0.95954 -0.95469 -0.79618 -0.77686 -0.74636 -0.71013 -0.68359 -0.67615 -0.66500 -0.64744 -0.63271 -0.60857 -0.55959 -0.55143 -0.54072 -0.53036 -0.50573 -0.48649 -0.46963 -0.46777 -0.45736 -0.43178 -0.42997 -0.41702 -0.41119 -0.40693 -0.40422 -0.39681 -0.39268 -0.38648 -0.37961 -0.37663 -0.37488 -0.36446 -0.35813 -0.35748 -0.34531 -0.32640 -0.32405 -0.31585 -0.30667 -0.30396 -0.29873 -0.28583 -0.27371 -0.26489 -0.24011 -0.22978 -0.22834 -0.22120 -0.21540 -0.19331 -0.15551 -0.05498 -0.04268 -0.03992 -0.03335 -0.02290 0.01548 0.04995 0.07516 0.08681 0.08984 0.09234 0.10107 0.10579 0.10978 0.12142 0.12912 0.13144 0.13634 0.13843 0.14883 0.15595 0.15952 0.16755 0.16967 0.17261 0.17679 0.17809 0.18608 0.18634 0.20474 0.20726 0.21110 0.21964 0.22394 0.22995 0.23374 0.23710 0.25187 0.25582 0.26327 0.26712 0.27005 0.27952 0.28131 0.29035 0.29079 0.29723 0.30115 0.30389 0.31174 0.31933 0.32291 0.33075 0.34045 0.34406 0.35238 0.35990 0.36542 0.36734 0.37294 0.38073 0.38568 0.39833 0.40086 0.40623 0.40841 0.41982 0.42496 0.42675 0.43635 0.44842 0.46544 0.47074 0.47473 0.48319 0.49119 0.49435 0.49817 0.51189 0.52476 0.53048 0.54423 0.55613 0.55803 0.56503 0.57517 0.58977 0.61447 0.62266 0.63516 0.65040 0.66511 0.68509 0.70516 0.71975 0.72786 0.73881 0.74373 0.76129 0.77129 0.79996 0.81272 0.82558 0.83099 0.84916 0.86075 0.87495 0.87913 0.89233 0.91112 0.91759 0.92752 0.93131 0.94916 0.97714 0.98322 1.01684 1.02856 1.04925 1.04949 1.06103 1.06695 1.07630 1.07870 1.08483 1.10653 1.12275 1.13040 1.13955 1.15549 1.17307 1.17927 1.20106 1.21613 1.28161 1.33673 1.34324 1.35687 1.39397 1.48715 1.50406 1.66236 1.70010 1.75957 1.79505 22.24784 22.36001 22.44998 22.50222 22.51273 22.54109 22.55074 22.55729 22.56495 22.61010 22.63849 22.68140 22.68320 22.69278 22.72510 22.74052 22.77685 41.52276 41.52808 41.54184 41.57669 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 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.243881 -0.222244 -0.209271 -0.224268 -0.383355 0.443459 0.385261 -0.062279 -0.507993 -0.064782 0.128582 -0.375985 -0.406568 0.049394 0.122724 -0.238383 -0.235031 -0.246342 -0.594957 -0.501306 -0.497184 0.279790 0.293151 0.246442 0.240525 0.253082 0.227573 0.225661 0.229856 0.219299 0.234776 0.233817 0.222902 0.259100 0.252116 0.231690 0.234632 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O C C C C C C C C C C C C C C C C C -0.243881 -0.222244 -0.209271 -0.224268 -0.103566 0.443459 0.385261 -0.062279 -0.214842 0.181660 0.128582 -0.135460 -0.153486 0.049394 0.122724 -0.010809 -0.009370 -0.016486 -0.140883 0.214513 0.221254 0.00000 -8.97854374e-02 1.83709531e-01 2.42778889e-01 2.44621745e+02 -3.99018401e+00 2.42351490e+02 -7.54803824e+00 -3.44705928e+00 1.41467941e+02 -6.0238 -3.4425 -1.7806 -0.0009 -0.0004 0.0002 23.4913 29.2305 31.8421 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4669 29.1731 31.8231 52.2667 58.9055 70.6157 80.3628 91.1526 100.0940 149.3261 172.1929 176.1083 195.0861 200.1354 229.1144 255.8230 263.7943 280.1513 338.9227 355.7379 363.4342 374.2192 387.2047 403.8700 413.8582 445.1200 469.2271 478.5991 542.2045 580.0370 616.5133 622.9480 652.7665 673.7633 700.3886 704.3567 733.5897 759.2007 794.9276 831.9475 855.7559 864.5767 883.8599 902.4295 926.6164 939.6592 952.6462 973.4061 979.9724 991.1314 995.9994 1012.5810 1029.6236 1059.9443 1077.8126 1100.1690 1102.5438 1112.7331 1123.9971 1139.0674 1163.8964 1172.9717 1187.7861 1192.1787 1202.6633 1230.0309 1269.6045 1272.1738 1287.8491 1320.9341 1323.7222 1346.7425 1377.8542 1419.7209 1431.2718 1436.4513 1439.2341 1450.3423 1452.5882 1453.4205 1461.5088 1483.1377 1512.7212 1521.0842 1550.0349 1589.9573 1613.2192 1643.2024 1653.3485 2988.4893 2998.1616 3005.9364 3080.8296 3097.3607 3109.5157 3117.5853 3120.5139 3125.9750 3135.2126 3137.3521 3138.4806 3147.3550 3152.2710 3163.8472 3199.8798 4.8706 4.0074 3.4151 5.8135 2.7085 3.5495 6.3598 4.4973 3.1315 1.6169 3.2375 3.9258 1.4616 2.5636 4.5089 2.7711 3.8371 6.1406 3.5135 4.3588 3.8830 5.4674 9.6535 2.8307 5.8543 6.9929 5.3546 3.8436 3.2200 5.9016 6.1681 4.6858 4.2432 3.6086 4.4505 2.3275 2.0737 3.0153 6.6939 3.0242 1.2497 5.5928 6.0369 1.7053 1.4225 2.2106 1.3325 3.9134 1.3902 5.8452 1.3140 1.1760 2.1578 5.4503 1.6828 1.2467 1.2513 2.1819 2.1032 1.5212 2.4228 1.0509 2.9434 1.1353 2.2935 1.4722 1.3633 4.4022 1.2185 2.7380 1.5912 2.6346 7.9379 1.1977 1.2179 2.2167 1.2034 1.0631 1.0625 1.0634 1.0652 2.2571 9.3869 8.5136 8.4255 6.1482 6.0652 5.2978 6.7461 1.0813 1.0306 1.0285 1.0725 1.0801 1.1017 1.1042 1.0853 1.0870 1.1064 1.1061 1.0918 1.0960 1.0928 1.1015 1.1150 0.0016 0.0020 0.0020 0.0094 0.0055 0.0104 0.0242 0.0220 0.0185 0.0212 0.0566 0.0717 0.0328 0.0605 0.1395 0.1069 0.1573 0.2840 0.2378 0.3250 0.3022 0.4511 0.8527 0.2720 0.5908 0.8163 0.6946 0.5187 0.5577 1.1698 1.3813 1.0714 1.0653 0.9652 1.2863 0.6803 0.6575 1.0240 2.4922 1.2332 0.5392 2.4631 2.7786 0.8182 0.7196 1.1500 0.7125 2.1847 0.7866 3.3831 0.7680 0.7104 1.3478 3.6077 1.1518 0.8890 0.8962 1.5918 1.5655 1.1629 1.9337 0.8519 2.4467 0.9507 1.9545 1.3124 1.2947 4.1977 1.1907 2.8148 1.6427 2.8154 8.8790 1.4223 1.4700 2.6949 1.4687 1.3176 1.3208 1.3235 1.3405 2.9252 12.6558 11.6057 11.9270 9.1574 9.3000 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