Gaussian 09 GINC-KIMIK2075 CBGUSER 000196536 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 273.1365031999998 0 1 AuxInfo=1/0/N:15,17,14,12,18,13,16,19,11,20,1,10,8,7,9,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32FOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s1s11;s3s12;s2s13;s4s14;s6s7;s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s13;s14;s15;s15;s17;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22459.inp" -scrdir="/scratch/" chk=000196536.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000196536 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 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 12 11 14 13 28 15 30 19 11 16 17 16 20 29 17 18 19 20 20 31 32 12 21 13 22 14 23 15 24 25 26 18 27 19 1.3628 1.4312 1.4569 1.409 0.9851 1.4269 0.9818 1.2 1.4808 1.402 1.443 1.398 1.4445 1.0137 1.3337 1.3965 1.4512 1.3083 1.4184 1.0141 1.0242 1.5557 1.1201 1.5552 1.1138 1.5469 1.1204 1.5385 1.1111 1.1037 1.11 1.4169 1.0809 1.4761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 15 11 11 16 16 16 20 17 19 20 20 31 2 2 2 6 6 12 1 1 1 11 11 13 3 3 3 12 12 14 2 2 2 13 13 15 4 4 4 14 14 25 6 6 7 6 6 8 8 8 16 5 5 9 7 7 9 2 3 4 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 28 30 16 17 17 20 29 29 18 20 31 32 32 6 12 21 12 21 21 11 13 22 13 22 22 12 14 23 14 23 23 13 15 24 15 24 24 14 25 26 25 26 26 7 18 18 8 27 27 16 19 19 9 18 18 9 10 10 111.1073 112.3734 110.9129 128.1575 126.4769 105.3134 114.1294 122.0306 122.6374 106.8474 124.8297 116.3042 113.2617 111.2057 106.9848 107.3115 104.68 112.0582 109.7677 115.4067 109.0188 109.304 107.2318 105.8135 113.8451 111.5664 112.1133 112.4388 102.939 104.0422 113.0971 112.5101 106.6029 108.9117 103.215 112.277 112.6243 112.5638 109.1093 111.1728 103.3441 111.7686 112.1886 108.9651 130.0241 106.7887 123.1578 111.311 120.9181 127.7593 109.7247 128.8675 121.4078 119.521 128.4819 111.9942 124.3115 113.701 121.9271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 14 14 14 11 11 11 28 28 28 30 30 30 16 16 16 17 17 17 11 11 17 17 11 11 16 16 20 20 29 29 16 16 29 29 18 18 17 17 20 20 19 19 31 31 32 32 2 2 2 6 6 6 21 21 21 1 1 1 11 11 11 22 22 22 3 3 3 12 12 12 23 23 23 2 2 2 13 13 13 24 24 24 6 6 7 7 8 8 16 16 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 11 11 11 14 14 14 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 17 17 18 18 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 6 12 21 13 15 24 12 14 23 14 25 26 2 12 21 2 12 21 7 18 7 18 8 27 8 27 6 18 6 18 9 10 9 10 6 27 16 19 5 18 7 10 7 9 7 9 1 13 22 1 13 22 1 13 22 3 14 23 3 14 23 3 14 23 2 15 24 2 15 24 2 15 24 4 25 26 4 25 26 4 25 26 8 19 8 19 5 9 5 9 -106.8719 13.5597 136.6675 -22.7107 98.6419 -141.5503 -60.9152 55.9024 177.2263 -76.3682 47.3491 164.0969 175.6093 58.2558 -71.3527 -7.4099 -124.7633 105.6282 0.6407 178.6805 -176.8427 1.1972 -178.6843 0.1699 -1.1453 177.7089 -178.8778 3.364 -11.1067 171.1351 -4.1862 173.0283 -171.8738 5.3407 0.5891 -178.1675 0.1979 -179.8482 177.6506 -2.9262 4.2642 -172.7305 50.1259 -132.5848 -179.2043 -1.9151 118.4338 0.979 -121.9005 -124.4084 118.1368 -4.7427 2.208 -115.2468 121.8737 -9.2779 -131.0351 106.5738 107.9854 -13.7718 -136.1629 -127.6997 110.5431 -11.8479 -99.6819 141.1326 12.8193 21.8589 -97.3266 134.3601 144.6362 25.4507 -102.8626 -168.3674 68.2689 -54.4698 -50.5435 -173.9072 63.3541 77.8017 -45.5621 -168.3007 -0.9097 179.1324 177.2974 -2.6606 1.4812 -177.8776 -178.5697 2.0716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9203 LenP2D= 30117. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.51D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00279 0.00366 0.00600 0.00836 0.01078 0.01136 0.01174 0.01329 0.01450 0.01508 0.01572 0.01704 0.01724 0.02006 0.02836 0.02958 0.03274 0.03626 0.04172 0.04703 0.05062 0.05116 0.05419 0.05712 0.05773 0.05913 0.06082 0.06368 0.06726 0.07805 0.08051 0.08222 0.10400 0.11487 0.12828 0.13778 0.15309 0.15707 0.15819 0.15931 0.16005 0.16023 0.16584 0.17225 0.18392 0.20863 0.21798 0.23325 0.23742 0.24130 0.24713 0.24958 0.25048 0.25140 0.25376 0.25581 0.27029 0.27434 0.28888 0.31562 0.31714 0.32224 0.32521 0.32640 0.33286 0.33880 0.34130 0.35041 0.35914 0.36218 0.37105 0.38166 0.39043 0.39575 0.42066 0.42519 0.43088 0.43668 0.43825 0.45117 0.45317 0.45560 0.46119 0.47717 0.50439 0.51074 0.56209 0.62836 0.98456 RFO step: Lambda=-8.09402987D-07. 1 2 3 0.00135815 0.00000226 0.00000000 0.00001475 0.00001470 0.00001470 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.76128 2.76071 2.84964 2.74884 1.87527 2.77130 1.87022 2.37874 2.78448 2.63148 2.69036 2.62489 2.67972 1.93663 2.52622 2.66621 2.72112 2.49748 2.61387 1.92074 1.92211 2.94509 2.09546 2.93334 2.08488 2.92001 2.07737 2.92122 2.08470 2.09250 2.08431 2.65318 2.05087 2.79415 1.89359 1.92565 1.92198 2.19249 2.24299 1.84170 2.00276 2.13795 2.14224 1.84741 2.15276 2.16211 2.02576 2.09520 1.92612 1.85650 1.88732 1.95716 1.90909 1.92598 1.90621 1.97649 1.85802 1.82898 1.95137 1.94455 1.97726 1.97003 1.83549 1.76012 1.97335 1.95236 1.81703 1.92929 1.84751 2.00057 1.92517 1.93488 1.92033 1.96354 1.83772 1.90942 1.94749 1.88473 2.24848 1.87372 2.16099 1.95275 2.11644 2.21398 1.90895 2.27989 2.09434 2.11509 2.18775 1.98035 2.17508 2.01639 2.09172 -1.99271 0.13423 2.20296 -0.51938 1.63733 -2.54947 -1.00298 0.98368 3.11673 -1.40134 0.73244 2.78101 3.07294 1.00662 -1.13594 -0.20362 -2.26994 1.87068 -0.09029 3.05086 -3.12239 0.01876 -3.04957 0.08499 -0.02175 3.11281 3.13724 -0.00384 -0.02747 3.11463 0.00767 -3.13400 -3.11073 0.03078 0.01519 -3.11889 -0.00282 3.13481 3.13149 -0.01143 0.00045 -3.14105 0.01961 -3.12206 -3.13845 0.00306 2.42216 0.29944 -1.80932 -1.75394 2.40652 0.29776 0.37903 -1.74369 2.43073 -0.56019 -2.67010 1.52597 1.51576 -0.59415 -2.68126 -2.65416 1.51911 -0.56800 -1.43891 2.73461 0.53615 0.67612 -1.43354 2.65118 2.77826 0.66860 -1.52986 -3.10149 1.01620 -1.06829 -1.05487 3.06283 0.97833 1.13854 -1.02696 -3.11145 -0.01051 3.13455 3.13066 -0.00746 0.01743 -3.12278 -3.12848 0.01450 -0.00006 0.00001 -0.00007 -0.00008 -0.00004 0.00001 0.00000 -0.00044 0.00002 0.00003 0.00001 0.00006 0.00002 0.00003 0.00001 -0.00010 0.00003 -0.00010 -0.00014 -0.00003 -0.00005 0.00003 -0.00002 -0.00004 0.00003 0.00013 -0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00010 0.00008 0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00005 -0.00001 0.00006 0.00000 0.00008 -0.00001 0.00001 0.00000 0.00009 -0.00004 -0.00003 -0.00008 0.00000 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00001 0.00003 0.00000 0.00000 -0.00008 0.00007 0.00001 0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00004 0.00003 -0.00007 0.00001 -0.00002 0.00001 0.00011 0.00004 0.00008 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00004 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 -0.00004 -0.00001 -0.00003 -0.00005 -0.00001 -0.00003 -0.00004 0.00000 -0.00002 0.00001 -0.00004 -0.00002 0.00001 -0.00004 -0.00002 0.00002 -0.00003 -0.00001 0.00003 0.00004 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00025 -0.00024 -0.00024 -0.00025 -0.00019 -0.00009 -0.00003 -0.00021 0.00006 0.00012 -0.00007 0.00015 0.00003 0.00002 0.00001 -0.00015 0.00003 0.00001 -0.00008 0.00003 -0.00001 -0.00002 0.00002 -0.00020 0.00001 0.00027 -0.00005 0.00000 -0.00002 0.00005 0.00000 -0.00006 -0.00001 0.00020 0.00016 0.00049 0.00025 -0.00014 0.00018 -0.00002 -0.00008 -0.00026 0.00010 0.00001 0.00008 -0.00018 0.00006 -0.00023 0.00009 -0.00017 0.00010 -0.00008 -0.00018 0.00026 -0.00014 -0.00018 -0.00009 0.00002 -0.00005 0.00043 -0.00007 -0.00043 0.00027 -0.00011 0.00013 0.00019 -0.00038 0.00061 -0.00012 0.00007 0.00009 -0.00028 -0.00027 -0.00004 0.00000 0.00004 0.00026 0.00003 -0.00002 -0.00005 0.00007 0.00000 0.00015 -0.00016 0.00006 -0.00005 -0.00001 0.00008 0.00002 -0.00009 0.00001 -0.00009 0.00008 0.00092 0.00076 0.00102 -0.00085 -0.00066 -0.00073 0.00392 0.00345 0.00362 0.00185 0.00168 0.00169 0.00128 0.00149 0.00134 0.00160 0.00181 0.00167 -0.00025 -0.00004 -0.00053 -0.00031 0.00023 -0.00048 0.00049 -0.00022 0.00011 -0.00013 -0.00302 -0.00326 -0.00022 -0.00098 0.00294 0.00218 -0.00045 0.00031 0.00024 0.00061 -0.00195 -0.00091 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0.00009 0.00051 -0.00174 -0.00132 -0.00010 -0.00195 0.00175 -0.00011 -0.00036 0.00059 0.00007 0.00093 -0.00055 -0.00034 0.00004 0.00197 0.00494 0.00318 0.00091 -0.00085 -0.00063 -0.00105 -0.00094 -0.00035 -0.00078 -0.00066 -0.00039 -0.00082 -0.00070 -0.00183 -0.00087 -0.00148 -0.00142 -0.00046 -0.00107 -0.00173 -0.00077 -0.00138 0.00202 0.00068 0.00105 0.00160 0.00026 0.00063 0.00189 0.00054 0.00092 0.00092 0.00120 0.00088 0.00096 0.00124 0.00092 0.00069 0.00097 0.00065 0.00024 -0.00051 -0.00010 -0.00085 0.00000 -0.00022 0.00093 0.00072 2.76140 2.76057 2.84935 2.74837 1.87511 2.77119 1.87020 2.37825 2.78469 2.63161 2.69030 2.62506 2.67979 1.93669 2.52628 2.66597 2.72125 2.49737 2.61370 1.92075 1.92206 2.94520 2.09536 2.93316 2.08492 2.92067 2.07725 2.92121 2.08469 2.09255 2.08426 2.65309 2.05086 2.79449 1.89382 1.92572 1.92211 2.19226 2.24325 1.84167 2.00257 2.13776 2.14258 1.84741 2.15302 2.16202 2.02594 2.09504 1.92683 1.85616 1.88694 1.95651 1.90897 1.92676 1.90643 1.97675 1.85779 1.82899 1.95109 1.94458 1.97730 1.96931 1.83567 1.75992 1.97347 1.95293 1.81609 1.93076 1.84714 2.00088 1.92501 1.93452 1.91992 1.96347 1.83765 1.90955 1.94799 1.88467 2.24834 1.87365 2.16119 1.95274 2.11659 2.21382 1.90907 2.27979 2.09433 2.11524 2.18787 1.98007 2.17508 2.01629 2.09181 -1.98981 0.13654 2.20582 -0.52184 1.63547 -2.55119 -1.00291 0.98305 3.11650 -1.39886 0.73474 2.78315 3.07465 1.00871 -1.13433 -0.20193 -2.26787 1.87227 -0.09035 3.05043 -3.12246 0.01832 -3.04903 0.08464 -0.02124 3.11243 3.13733 -0.00333 -0.02921 3.11331 0.00758 -3.13595 -3.10899 0.03067 0.01483 -3.11830 -0.00275 3.13574 3.13094 -0.01177 0.00050 -3.13908 0.02455 -3.11888 -3.13755 0.00221 2.42153 0.29839 -1.81026 -1.75430 2.40574 0.29710 0.37864 -1.74451 2.43003 -0.56202 -2.67097 1.52449 1.51435 -0.59461 -2.68233 -2.65589 1.51834 -0.56939 -1.43689 2.73529 0.53720 0.67772 -1.43329 2.65181 2.78015 0.66914 -1.52894 -3.10057 1.01740 -1.06741 -1.05391 3.06407 0.97925 1.13923 -1.02598 -3.11079 -0.01028 3.13404 3.13056 -0.00832 0.01742 -3.12299 -3.12755 0.01522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000437 0.000048 0.006419 0.001359 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.357673e-06 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 1 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 12 11 14 13 28 15 30 19 11 16 17 16 20 29 17 18 19 20 20 31 32 12 21 13 22 14 23 15 24 25 26 18 27 19 1.4612 1.4609 1.508 1.4546 0.9924 1.4665 0.9897 1.2588 1.4735 1.3925 1.4237 1.389 1.418 1.0248 1.3368 1.4109 1.44 1.3216 1.3832 1.0164 1.0171 1.5585 1.1089 1.5523 1.1033 1.5452 1.0993 1.5458 1.1032 1.1073 1.103 1.404 1.0853 1.4786 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 13 15 11 11 16 16 16 20 17 19 20 20 31 2 2 2 6 6 12 1 1 1 11 11 13 3 3 3 12 12 14 2 2 2 13 13 15 4 4 4 14 14 25 6 6 7 6 6 8 8 8 16 5 5 9 7 7 9 2 3 4 6 6 6 7 7 7 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 14 28 30 16 17 17 20 29 29 18 20 31 32 32 6 12 21 12 21 21 11 13 22 13 22 22 12 14 23 14 23 23 13 15 24 15 24 24 14 25 26 25 26 26 7 18 18 8 27 27 16 19 19 9 18 18 9 10 10 108.4949 110.3316 110.1212 125.6204 128.5139 105.5214 114.7497 122.4953 122.7411 105.849 123.3441 123.88 116.0673 120.0459 110.3586 106.3695 108.1357 112.137 109.3826 110.3506 109.2177 113.2446 106.4565 104.793 111.8052 111.4147 113.2887 112.8746 105.1658 100.8477 113.0648 111.862 104.108 110.5403 105.8544 114.6242 110.3039 110.8607 110.027 112.5025 105.2936 109.4017 111.583 107.987 128.8283 107.356 123.8157 111.8843 121.2629 126.8515 109.375 130.6279 119.9967 121.1858 125.3488 113.4654 124.6226 115.5308 119.8466 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 14 14 14 11 11 11 28 28 28 30 30 30 16 16 16 17 17 17 11 11 17 17 11 11 16 16 20 20 29 29 16 16 29 29 18 18 17 17 20 20 19 19 31 31 32 32 2 2 2 6 6 6 21 21 21 1 1 1 11 11 11 22 22 22 3 3 3 12 12 12 23 23 23 2 2 2 13 13 13 24 24 24 6 6 7 7 8 8 16 2 2 2 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 11 11 11 14 14 14 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 16 16 16 16 20 20 20 20 17 17 18 18 19 19 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 6 12 21 13 15 24 12 14 23 14 25 26 2 12 21 2 12 21 7 18 7 18 8 27 8 27 6 18 6 18 9 10 9 10 6 27 16 19 5 18 7 10 7 9 7 9 1 13 22 1 13 22 1 13 22 3 14 23 3 14 23 3 14 23 2 15 24 2 15 24 2 15 24 4 25 26 4 25 26 4 25 26 8 19 8 19 5 9 5 -114.1737 7.6906 126.2203 -29.7582 93.8122 -146.0739 -57.4666 56.3605 178.5754 -80.2907 41.9657 159.3401 176.0665 57.6753 -65.0845 -11.6668 -130.058 107.1822 -5.1732 174.8013 -178.8997 1.0748 -174.7274 4.8695 -1.246 178.351 179.7507 -0.2201 -1.5742 178.4551 0.4396 -179.5652 -178.2319 1.7633 0.8703 -178.6991 -0.1618 179.6114 179.4212 -0.6547 0.0261 -179.969 1.1235 -178.8811 -179.8201 0.1754 138.7797 17.1566 -103.6663 -100.4936 137.8833 17.0604 21.7168 -99.9063 139.2708 -32.0966 -152.9856 87.4314 86.8469 -34.0421 -153.6251 -152.0722 87.0388 -32.5443 -82.4434 156.6817 30.7192 38.7389 -82.136 151.9015 159.1829 38.3079 -87.6546 -177.7024 58.224 -61.2086 -60.4395 175.487 56.0544 65.2333 -58.8402 -178.2729 -0.6024 179.5964 179.3737 -0.4275 0.9985 -178.9219 -179.2486 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 273.1365031999998 AuxInfo=1/0/N:15,17,14,12,18,13,16,19,11,20,1,10,8,7,9,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32FOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s1s11;s3s12;s2s13;s4s14;s6s7;s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s13;s14;s15;s15;s17;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.329715 0.000000 2.544823 3.242201 0.000000 5.125046 3.673811 3.803605 0.000000 7.494123 6.910357 9.092230 8.077338 0.000000 3.474778 2.340756 4.679269 4.674863 4.675745 0.000000 3.651109 4.568293 5.813025 6.486447 4.148935 2.537963 0.000000 5.720229 4.085493 6.751733 5.594817 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3.255872 3.141685 2.601499 1.545841 0.000000 3.517177 3.748366 5.487593 5.977808 3.672928 1.392522 1.389034 2.296992 2.755973 3.610499 2.549575 3.140835 4.570843 4.619631 4.799530 0.000000 4.741953 2.890553 5.654387 5.251201 4.369936 1.423675 3.607452 1.336819 4.567564 5.839737 2.609708 3.752491 4.637545 3.931632 3.848051 2.242096 0.000000 4.910899 4.613414 6.752509 6.659142 2.434009 2.253172 2.464003 1.410895 2.440354 4.149498 3.681562 4.410184 5.741719 5.537218 5.438507 1.404002 2.192697 0.000000 5.808679 6.052235 7.967749 7.901331 1.258775 3.654704 2.919014 2.625576 1.439953 3.690678 5.008406 5.550213 6.976865 6.924093 6.775017 2.496644 3.646937 1.478599 0.000000 4.259837 5.904451 6.887302 7.771851 3.563512 3.712792 1.418044 4.157335 1.321610 1.383203 4.521242 4.584010 6.133519 6.611163 6.815509 2.364217 4.539387 2.766728 2.431503 0.000000 2.490034 2.091011 3.319159 5.434876 6.420853 2.117842 3.227735 4.232215 5.393145 5.348681 1.108871 2.204634 3.057417 3.186712 4.264985 2.900637 3.235061 4.074293 5.294852 4.583386 0.000000 2.065360 3.058910 3.415693 3.736945 6.214923 2.570448 3.022175 4.434099 5.059529 4.908827 2.218877 1.103271 2.208453 2.870707 3.070833 2.930740 3.685669 4.061330 5.092488 4.232117 3.047147 0.000000 3.042271 3.370660 2.039870 2.631353 8.591938 4.440801 5.328494 6.414564 7.499080 7.101687 3.419461 2.225979 1.099299 2.204804 2.742006 5.216265 5.364759 6.343907 7.497769 6.596264 4.088259 2.453222 0.000000 4.473111 2.097593 2.588392 2.780117 8.897819 4.345439 6.246042 6.061669 8.326173 8.452336 3.263597 3.332629 2.188070 1.103173 2.195710 5.618924 4.757710 6.515331 7.933237 7.635046 3.826721 3.925001 2.736452 0.000000 5.460902 2.738373 4.654763 2.149362 7.699389 3.971523 6.159332 4.832147 7.693142 8.418295 3.741132 4.008501 3.539756 2.180133 1.107305 5.178239 3.749964 5.599991 6.979215 7.355292 4.700613 3.981228 3.800554 2.521769 0.000000 4.288872 2.793666 4.266551 2.054380 6.702579 3.140491 4.835137 4.247666 6.381994 6.939281 3.070166 2.868082 2.855201 2.204665 1.102971 4.053330 3.338270 4.618856 5.869492 5.963700 4.169406 2.454029 2.952742 3.118405 1.788006 0.000000 5.272840 2.624930 5.646510 4.955125 5.294239 2.192796 4.599824 2.169133 5.649590 6.883604 2.914486 4.128148 4.675209 3.646871 3.513040 3.273629 1.085275 3.253357 4.679732 5.605356 3.558167 4.182866 5.419222 4.291136 3.141434 3.272479 0.000000 2.901755 2.792700 0.992351 4.763430 8.959916 4.387294 5.399345 6.599774 7.780229 7.260119 2.914116 2.700909 2.025781 2.680542 4.184819 5.308855 5.402237 6.560315 7.803360 6.784205 2.761712 3.752226 2.884655 2.696366 4.834482 4.607185 5.367506 0.000000 2.131035 4.377539 4.801691 6.383985 5.200629 2.821446 1.024822 4.418702 3.349001 2.597527 2.925986 2.705639 4.223089 4.948198 5.490475 2.123484 4.134503 3.395185 3.943420 2.152455 2.905921 2.694309 4.761804 5.902023 6.190385 4.853835 5.012601 4.714081 0.000000 5.946604 4.175039 4.472679 0.989676 9.551096 5.690387 7.440312 6.920620 9.207383 9.499391 5.073312 4.661501 3.573878 2.824224 2.031911 6.778721 5.851332 7.439329 8.733435 8.665329 5.975592 4.620594 3.225589 2.747879 2.339369 2.871717 5.398367 5.032072 7.219097 0.000000 4.030207 6.785314 6.827259 8.483790 5.623749 5.061820 2.597865 6.101013 3.280184 1.016413 5.331361 4.950457 6.387535 7.288375 7.740681 3.971807 6.203956 4.776098 4.547330 2.124572 5.181822 4.758183 6.733172 8.240994 8.483480 6.997333 7.192976 6.796613 2.408581 9.375802 0.000000 5.541469 7.810131 8.329750 9.470849 4.732889 5.727435 3.281831 6.113051 2.498753 1.017135 6.379229 6.205852 7.717610 8.419794 8.657615 4.404349 6.581738 4.702586 3.938231 2.045550 6.318710 5.838897 8.059738 9.433761 9.285280 7.786457 7.650216 8.276584 3.607440 10.397733 1.761511 0.000000 0.5952446 0.2105150 0.1737006 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= 217 217 217 217 217 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 9194 LenP2D= 30029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.42D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 218 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1061.04937173067 -1059.97736300689 1.072008723788 -1060.92515080951 -0.947787802621 -1061.40168262235 -0.476531812847 -1061.42377885984 -0.022096237481 -1061.43156790677 -0.007789046933 -1061.43479585963 -0.003227952859 -1061.43531563370 -0.000519774072 -1061.43536112920 -0.000045495499 -1061.43536577096 -0.000004641764 -1061.43525766890 0.000108102065 -1061.43525793972 -0.000000270826 -1061.43525807605 -0.000000136326 -1061.43525820110 -0.000000125051 -1061.43525823408 -0.000000032981 -1061.43525823522 -0.000000001137 -1061.43525823537 -0.000000000148 -1061.43525823535 0.000000000020 -1061.43525823533 0.000000000015 -1061.43525824 19 1.057557826616e+03 -5.765391866865e+03 2.006963357074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.89176060e+00 -2.74580932e+00 6.07913903e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 9 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006146826 -0.065045933 0.009787758 0.002882548 -0.002062537 0.021006627 0.021601849 -0.021540977 -0.000803507 0.011568156 0.003975990 -0.024501323 -0.045491369 0.070970005 0.000763360 -0.013524476 0.006202885 -0.001299765 -0.008592798 0.015233924 -0.001599214 0.004546112 0.006984641 0.002712846 -0.002498717 -0.007569789 -0.004974786 -0.003195616 0.011358541 0.008711971 -0.009957508 0.007370353 0.009003244 -0.009126505 0.043395018 -0.010519647 0.002474783 0.020071319 -0.013957805 0.002482876 0.009140909 -0.003384618 -0.008239162 0.002643698 0.001228903 -0.000814501 0.003065720 0.003366496 -0.005674396 -0.013146531 -0.003876348 0.001953916 -0.006629132 -0.000671375 0.044857643 -0.066391387 0.000282858 0.009444746 -0.009881279 -0.001483251 -0.003254394 -0.002314840 -0.012449024 0.003004172 0.005375291 0.005915177 -0.005242692 0.002384931 0.013698583 0.000633732 0.000689890 -0.010504048 -0.002425520 0.000596732 0.005433392 0.002428502 -0.002404914 0.006947864 0.001286168 0.001597413 0.001072537 -0.001426805 -0.002788280 0.004020737 0.001127241 -0.007794501 -0.002942738 0.006663409 0.000979993 -0.000672554 0.007192772 -0.010119546 0.002321613 0.001462658 0.005652394 -0.002633962 0.070970005 0.016307583 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1061.46305539090 -1061.46310090200 -0.000045511099 -1061.46309978608 0.000001115926 -1061.46310155107 -0.000001764995 -1061.46310157932 -0.000000028251 -1061.46310161898 -0.000000039661 -1061.46310162023 -0.000000001243 -1061.46310162029 -0.000000000057 -1061.46310162034 -0.000000000053 -1061.46310162034 -0.000000000004 -1061.46310162 10 1.056926814381e+03 -5.749628802754e+03 1.999346449809e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|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 1.13100 0.86134 1.02218 0.93122 1.35830 1.13077 1.42016 0.48176 0.37406 0.49859 1.13244 0.85927 0.94984 0.92432 0.99382 1.26741 1.13287 0.21396 0.42461 0.35723 1.13236 0.85941 0.94927 0.91606 1.25095 1.14272 1.04151 0.47835 0.38888 0.24902 1.13236 0.85949 0.94761 0.90796 1.00084 1.33227 1.10093 0.22319 0.52807 0.39743 1.13254 0.85913 0.97811 0.85859 1.19403 1.13404 1.03859 0.34026 0.30387 0.37033 1.15921 0.83093 0.82865 0.70849 0.96802 0.99502 1.12584 0.09237 0.13073 0.38100 1.15904 0.83124 0.81879 0.73004 0.98316 1.00332 1.16075 0.14883 0.19522 0.41966 1.15988 0.83018 0.89584 0.78017 0.92155 1.09108 0.87514 -0.04517 0.26704 0.24962 1.15966 0.83045 0.87779 0.71413 1.10953 0.90760 0.94104 0.28756 -0.06554 0.29476 1.15904 0.83139 0.81799 0.73034 1.00516 0.97448 1.18039 0.23749 0.19192 0.49716 1.17444 0.81409 0.74755 0.57419 0.74709 0.85781 0.93083 0.02835 0.15854 0.10766 1.17453 0.81391 0.75763 0.56456 0.91127 0.66297 0.93014 0.08051 0.06299 0.11307 1.17441 0.81404 0.74319 0.56479 0.83190 0.78853 0.94273 0.06218 0.01652 0.21769 1.17453 0.81390 0.75172 0.57320 0.86067 0.90220 0.76698 0.17947 0.04119 0.09015 1.17440 0.81424 0.74435 0.61578 0.87212 0.91481 0.80289 0.16883 0.14198 0.10444 1.17422 0.81414 0.76162 0.18793 0.84922 0.88646 0.87354 -0.05247 -0.01895 0.16234 1.17441 0.81420 0.77745 0.43940 0.93611 0.78212 0.85110 0.11728 0.11669 0.21169 1.17426 0.81402 0.75220 0.44655 0.91690 0.83511 0.86953 -0.02296 0.14670 0.21142 1.17451 0.81405 0.78841 0.26961 0.88882 0.84006 0.76847 0.19059 0.06818 0.18071 1.17443 0.81440 0.78287 0.16713 0.82614 0.88752 0.81516 0.20395 0.01226 0.15356 0.51127 0.20751 0.51147 0.22921 0.51026 0.18875 0.51366 0.20756 0.51201 0.25792 0.51553 0.25214 0.50869 0.20741 0.48549 0.15752 0.48227 0.17521 0.48631 0.15950 0.49286 0.19400 0.48289 0.16020 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 F O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.209383 -0.255777 -0.408525 -0.430159 -0.209492 -0.220259 -0.450052 -0.025327 -0.056995 -0.625375 -0.140532 -0.071593 -0.155982 -0.154003 -0.353835 0.361951 -0.220456 -0.143716 0.016594 0.162570 0.281221 0.259320 0.300991 0.278785 0.230067 0.232329 0.283897 0.356988 0.342517 0.354187 0.313139 0.356904 0.00000 3.67689062e+00 -2.60862833e+00 -3.31669609e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.3457 -6.6305 -0.8430 11.4898 -131.5786 -120.6525 -118.8534 39.9613 13.2129 -4.1793 -7.8838 3.0423 4.8414 39.9613 13.2129 -4.1793 199.3104 -41.6621 -48.5540 -3.3822 -45.4624 -37.6817 -15.8874 -20.2363 -29.6077 -9.0638 -5531.2262 -1655.3636 -664.5861 870.4616 290.6915 411.7781 -171.4474 196.2047 -144.5079 -1195.8231 -1036.8291 -372.4609 -80.9471 187.9836 7.2066 0 -1061.4631016 4.968E-9 1.062E-4 -5.8613876,2.2618929,3.5994947,29.7102749,9.8234479,-3.1072433 C01 [X(C10H12F1N5O4)] 3.6768906 -2.6086283 -0.3316696 @ -0.000000718 0.000067457 -0.000038243 0.000098281 -0.000224256 -0.000079851 -0.000030919 0.000085209 0.000052694 0.000008982 0.000028519 0.000011710 0.000282708 -0.000331949 -0.000022943 -0.000008924 -0.000055520 -0.000080192 -0.000008755 -0.000131054 -0.000008895 -0.000082099 -0.000059945 -0.000025183 0.000139870 -0.000102437 -0.000018648 0.000037171 0.000130308 -0.000070153 -0.000048080 -0.000013019 0.000112090 0.000077950 -0.000054845 0.000005289 -0.000070535 -0.000199478 -0.000084423 -0.000025269 0.000336621 0.000082800 0.000008017 -0.000063600 -0.000007345 -0.000089157 0.000101523 -0.000035298 0.000010133 0.000017603 -0.000011815 0.000205349 0.000011022 0.000085499 -0.000419274 0.000446214 -0.000058414 -0.000192406 -0.000054307 0.000091630 0.000010219 0.000053554 0.000031764 -0.000006759 0.000041195 -0.000003211 -0.000013527 -0.000028133 0.000039215 0.000004607 -0.000021428 0.000008875 0.000006029 0.000014810 -0.000006222 0.000004451 0.000013148 0.000017008 -0.000008384 -0.000007162 0.000005103 0.000018774 0.000010435 -0.000035084 0.000046750 0.000004539 0.000004467 0.000017888 -0.000035281 0.000001148 -0.000014453 0.000019944 0.000022399 0.000042079 0.000000313 0.000014232 273.1365031999998 AuxInfo=1/0/N:15,17,14,12,18,13,16,19,11,20,1,10,8,7,9,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32FOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s1s11;s3s12;s2s13;s4s14;s6s7;s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s13;s14;s15;s15;s17;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000196536 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12FN5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.1365031999998 0 1 AuxInfo=1/0/N:15,17,14,12,18,13,16,19,11,20,1,10,8,7,9,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32FOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s1s11;s3s12;s2s13;s4s14;s6s7;s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s13;s14;s15;s15;s17;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13602.inp" -scrdir="/scratch/" chk=000196536-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 000196536 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 19 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000456 0.000122 0.104988 0.030461 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.973678e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1631.8924519917 224 528 224 74 74 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 32 32 32 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 0 273.1365031999998 AuxInfo=1/0/N:15,17,14,12,18,13,16,19,11,20,1,10,8,7,9,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32FOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s1s11;s3s12;s2s13;s4s14;s6s7;s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s13;s14;s15;s15;s17;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.575785 0.000000 2.803609 3.092096 0.000000 5.223039 3.797674 4.164882 0.000000 7.051924 7.024603 9.131317 8.744203 0.000000 3.344400 2.408978 4.613294 4.991827 4.686914 0.000000 3.019959 4.535977 5.521331 6.586455 4.176659 2.508796 0.000000 5.519218 4.207421 6.829574 6.257828 3.125927 2.287510 3.629299 0.000000 5.417404 6.503172 7.906256 8.319543 2.352687 4.133090 2.426338 3.813730 0.000000 4.533780 6.856484 7.317575 8.588983 4.693143 4.866920 2.369566 5.535263 2.340828 0.000000 2.462341 1.460906 3.195507 4.463946 6.107504 1.473485 3.125441 3.712024 5.242957 5.414130 0.000000 1.461207 2.417939 2.512141 3.922125 6.716630 2.516080 3.224856 4.700690 5.508615 5.215415 1.558474 0.000000 2.516924 2.407809 1.454625 3.034504 8.091606 3.668045 4.775671 5.769342 7.033028 6.726248 2.464485 1.552254 0.000000 3.686622 1.507967 2.500202 2.468397 7.909713 3.403419 5.243470 5.188073 7.289483 7.452555 2.409541 2.387457 1.545203 0.000000 4.580513 2.509857 3.849497 1.466507 7.619478 3.681685 5.584994 4.939003 7.300022 7.763697 3.255872 3.141685 2.601499 1.545841 0.000000 3.517176 3.748365 5.487593 5.977808 3.672928 1.392522 1.389034 2.296993 2.755973 3.610499 2.549575 3.140835 4.570843 4.619631 4.799530 0.000000 4.741953 2.890553 5.654388 5.251201 4.369935 1.423675 3.607453 1.336818 4.567563 5.839737 2.609709 3.752491 4.637545 3.931633 3.848052 2.242096 0.000000 4.910899 4.613414 6.752509 6.659142 2.434009 2.253172 2.464002 1.410896 2.440353 4.149498 3.681562 4.410184 5.741718 5.537218 5.438507 1.404003 2.192696 0.000000 5.808679 6.052234 7.967749 7.901331 1.258775 3.654704 2.919014 2.625577 1.439952 3.690678 5.008407 5.550212 6.976865 6.924094 6.775017 2.496644 3.646937 1.478600 0.000000 4.259837 5.904451 6.887303 7.771852 3.563512 3.712792 1.418044 4.157336 1.321610 1.383203 4.521243 4.584010 6.133519 6.611164 6.815509 2.364217 4.539387 2.766728 2.431503 0.000000 2.490034 2.091011 3.319160 5.434877 6.420853 2.117842 3.227736 4.232215 5.393144 5.348681 1.108872 2.204635 3.057417 3.186713 4.264985 2.900637 3.235062 4.074293 5.294852 4.583386 0.000000 2.065361 3.058910 3.415693 3.736945 6.214922 2.570448 3.022174 4.434099 5.059529 4.908828 2.218877 1.103271 2.208453 2.870707 3.070832 2.930740 3.685669 4.061329 5.092488 4.232117 3.047147 0.000000 3.042271 3.370660 2.039871 2.631353 8.591938 4.440801 5.328494 6.414564 7.499080 7.101687 3.419461 2.225980 1.099300 2.204804 2.742005 5.216266 5.364760 6.343907 7.497769 6.596264 4.088260 2.453222 0.000000 4.473111 2.097593 2.588392 2.780117 8.897819 4.345440 6.246043 6.061670 8.326173 8.452337 3.263597 3.332630 2.188071 1.103174 2.195710 5.618924 4.757711 6.515331 7.933238 7.635046 3.826721 3.925002 2.736452 0.000000 5.460902 2.738374 4.654764 2.149362 7.699388 3.971522 6.159333 4.832146 7.693142 8.418296 3.741132 4.008501 3.539757 2.180133 1.107306 5.178239 3.749964 5.599991 6.979216 7.355292 4.700613 3.981228 3.800555 2.521770 0.000000 4.288872 2.793666 4.266551 2.054380 6.702579 3.140491 4.835137 4.247666 6.381994 6.939281 3.070165 2.868082 2.855202 2.204665 1.102971 4.053330 3.338270 4.618856 5.869492 5.963700 4.169406 2.454029 2.952742 3.118405 1.788006 0.000000 5.272840 2.624929 5.646510 4.955125 5.294238 2.192796 4.599823 2.169132 5.649590 6.883604 2.914486 4.128147 4.675209 3.646871 3.513040 3.273629 1.085274 3.253357 4.679732 5.605355 3.558167 4.182866 5.419222 4.291136 3.141434 3.272479 0.000000 2.901754 2.792701 0.992351 4.763431 8.959916 4.387294 5.399345 6.599774 7.780229 7.260119 2.914116 2.700909 2.025781 2.680542 4.184818 5.308855 5.402238 6.560315 7.803360 6.784206 2.761712 3.752226 2.884656 2.696366 4.834482 4.607185 5.367506 0.000000 2.131034 4.377538 4.801692 6.383985 5.200629 2.821446 1.024822 4.418703 3.349001 2.597527 2.925986 2.705639 4.223088 4.948198 5.490474 2.123484 4.134503 3.395185 3.943420 2.152456 2.905921 2.694309 4.761804 5.902023 6.190385 4.853835 5.012601 4.714081 0.000000 5.946604 4.175039 4.472680 0.989676 9.551095 5.690387 7.440312 6.920619 9.207383 9.499391 5.073312 4.661501 3.573878 2.824224 2.031911 6.778721 5.851332 7.439329 8.733435 8.665329 5.975592 4.620594 3.225589 2.747879 2.339369 2.871717 5.398367 5.032072 7.219097 0.000000 4.030208 6.785314 6.827260 8.483790 5.623749 5.061821 2.597865 6.101013 3.280184 1.016413 5.331361 4.950457 6.387534 7.288376 7.740681 3.971807 6.203956 4.776098 4.547330 2.124572 5.181822 4.758183 6.733172 8.240994 8.483480 6.997333 7.192975 6.796613 2.408581 9.375802 0.000000 5.541470 7.810130 8.329750 9.470849 4.732888 5.727436 3.281831 6.113051 2.498753 1.017135 6.379229 6.205852 7.717610 8.419794 8.657615 4.404349 6.581738 4.702586 3.938231 2.045550 6.318710 5.838897 8.059739 9.433761 9.285281 7.786457 7.650215 8.276584 3.607440 10.397733 1.761512 0.000000 C10H12FN5O4 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 0 273.1365031999998 AuxInfo=1/0/N:15,17,14,12,18,13,16,19,11,20,1,10,8,7,9,6,4,3,5,2/CRV:2.3,5.3,7.3,8.3,10.3,13.2,15.2,19.1/rA:32FOOOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;;s2s6;s1s11;s3s12;s2s13;s4s14;s6s7;s6s8;s8s16;s5s9s18;s7s9s10;s11;s12;s13;s14;s15;s15;s17;s3;s7;s4;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5952446 0.2105150 0.1737006 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= 10440 NPrTT= 54412 LenC2= 9194 LenP2D= 30029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.42D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 216 217 217 217 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1061.07912082726 -1059.91984918217 1.159271645095 -1060.94254377181 -1.022694589640 -1061.42665955789 -0.484115786083 -1061.44675048949 -0.020090931597 -1061.45994234401 -0.013191854518 -1061.46246718420 -0.002524840191 -1061.46301155785 -0.000544373652 -1061.46306155791 -0.000050000063 -1061.46306963615 -0.000008078238 -1061.46302649390 0.000043142249 -1061.46302477169 0.000001722211 -1061.46302705926 -0.000002287566 -1061.46302703739 0.000000021867 -1061.46302709457 -0.000000057184 -1061.46302710308 -0.000000008509 -1061.46302710367 -0.000000000583 -1061.46302710367 -0.000000000009 -1061.46302710370 -0.000000000030 -1061.46302710 19 1.056927246644e+03 -5.749629631976e+03 1.999346906236e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237415. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.12D-14 1.01D-09 XBig12= 3.25D+02 1.16D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.12D-14 1.01D-09 XBig12= 1.53D+02 2.99D+00. 96 vectors produced by pass 2 Test12= 1.12D-14 1.01D-09 XBig12= 7.21D-01 7.14D-02. 96 vectors produced by pass 3 Test12= 1.12D-14 1.01D-09 XBig12= 5.54D-04 1.83D-03. 86 vectors produced by pass 4 Test12= 1.12D-14 1.01D-09 XBig12= 1.05D-07 3.28D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.01D-09 XBig12= 1.22D-11 3.45D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.01D-09 XBig12= 2.96D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.055 0.428 168.967 -12.368 5.731 95.645 339.851 42.405 351.132 -35.331 11.861 163.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2493.900S 2017-10-31T10:56:57.000+01:00 -24.31497 -18.83214 -18.80729 -18.80278 -18.71328 -14.09209 -14.08015 -14.03814 -14.00553 -13.98224 -10.05366 -10.03948 -10.03674 -10.00871 -10.00512 -10.00433 -9.98934 -9.98670 -9.97183 -9.93559 -1.13485 -1.01950 -0.97986 -0.97140 -0.96865 -0.93887 -0.91678 -0.85916 -0.84094 -0.80975 -0.76791 -0.74210 -0.70707 -0.66638 -0.61935 -0.61334 -0.60965 -0.59426 -0.57686 -0.55298 -0.53487 -0.52951 -0.50377 -0.49996 -0.49314 -0.48962 -0.46920 -0.46264 -0.45132 -0.44352 -0.43961 -0.43393 -0.42928 -0.41364 -0.40478 -0.39407 -0.37999 -0.37457 -0.35317 -0.33837 -0.33283 -0.33098 -0.32511 -0.31781 -0.29693 -0.29310 -0.27324 -0.25874 -0.25403 -0.22819 -0.21729 -0.21641 -0.19937 -0.17945 -0.05863 -0.05063 -0.03991 -0.02665 -0.01348 -0.00031 0.02441 0.03419 0.03695 0.05098 0.06387 0.07501 0.08017 0.08365 0.09352 0.09729 0.10011 0.11163 0.11242 0.11802 0.13103 0.13641 0.14606 0.14846 0.16545 0.16775 0.18022 0.18173 0.20327 0.20636 0.21693 0.22152 0.22722 0.23052 0.23715 0.24425 0.26281 0.27696 0.28618 0.29593 0.29844 0.30096 0.30762 0.31024 0.32129 0.33205 0.33337 0.34289 0.34576 0.35479 0.35576 0.37173 0.37824 0.38404 0.39806 0.40317 0.40519 0.41623 0.41931 0.43789 0.45048 0.45681 0.47214 0.48053 0.48489 0.51523 0.52402 0.53325 0.54362 0.56076 0.56959 0.57959 0.61134 0.62612 0.63500 0.64874 0.66355 0.67127 0.69727 0.70306 0.72186 0.73500 0.75083 0.76076 0.77306 0.78640 0.80299 0.80570 0.81936 0.82709 0.83430 0.83649 0.86226 0.87578 0.89048 0.89748 0.90455 0.91745 0.93465 0.93552 0.94019 0.96190 0.97620 0.98503 1.00469 1.02293 1.04999 1.06375 1.06535 1.08394 1.09815 1.12374 1.13141 1.13484 1.14393 1.21380 1.22786 1.25489 1.26791 1.30029 1.35942 1.40751 1.43624 1.46779 1.52665 1.62250 1.66530 1.74674 1.75512 1.91018 22.31539 22.37561 22.40956 22.45726 22.48296 22.50100 22.55226 22.56047 22.58782 22.69139 31.42239 31.46368 31.48500 31.53436 31.55199 41.43905 41.47743 41.50242 41.59376 52.93776 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 F O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H -0.209415 -0.255892 -0.408538 -0.430165 -0.209479 -0.220393 -0.450132 -0.025363 -0.057061 -0.625433 -0.140194 -0.071505 -0.156030 -0.153838 -0.353899 0.361924 -0.220321 -0.143652 0.016556 0.162824 0.281170 0.259275 0.300986 0.278743 0.230069 0.232300 0.283757 0.356992 0.342500 0.354186 0.313127 0.356901 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 F O O O O N N N N N C C C C C C C C C C -0.209415 -0.255892 -0.051546 -0.075978 -0.209479 -0.220393 -0.107632 -0.025363 -0.057061 0.044595 0.140975 0.187771 0.144955 0.124905 0.108470 0.361924 0.063436 -0.143652 0.016556 0.162824 0.00000 3.81987407e+00 2.36676637e+00 -4.92899184e-01 1.98055344e+02 4.28120868e-01 1.68966611e+02 -1.23680818e+01 5.73059599e+00 9.56450652e+01 -9.2541 -5.5541 -3.4366 -0.0011 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