Gaussian 09 GINC-KIMIK2028 CBGUSER 000125618 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 283.11990959999986 0 1 AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,20,1,2,3,10,9,8,6,5,7,4/E:(11,12,13)/CRV:2.3,4.3,8.3,9.3,15.2,19.1/rA:32FFFOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s5;s4s8;s11s12;s4s11;s6s14;s8;s7s8s9;s16;s9s10s18;s1s2s3s18;s11;s12;s13;s13;s14;s15;s15;s16;s5;s6;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30688.inp" -scrdir="/scratch/" chk=000125618.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 000125618 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 19 19 16 16 16 16 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 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 0 0 0 0 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 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 20 20 20 12 14 11 29 15 30 17 12 16 17 17 19 19 31 32 13 14 21 13 22 23 24 15 25 26 27 18 28 19 20 1.3503 1.3503 1.3504 1.4347 1.4408 1.426 0.9724 1.4184 0.9724 1.2323 1.4337 1.3754 1.4032 1.382 1.3092 1.3778 1.0143 1.0145 1.5113 1.5223 1.0939 1.52 1.0964 1.0968 1.0946 1.5232 1.0957 1.0922 1.0953 1.3358 1.0764 1.4981 1.4928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 15 12 12 16 17 19 19 31 5 5 5 13 13 14 4 4 4 8 8 13 11 11 11 12 12 23 4 4 4 11 11 15 6 6 6 14 14 26 8 8 18 7 7 8 16 16 19 9 9 10 1 1 1 2 2 3 4 5 6 8 8 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 20 20 20 14 29 30 16 17 17 19 31 32 32 13 14 21 14 21 21 8 13 22 13 22 22 12 23 24 23 24 24 11 15 25 15 25 25 14 26 27 26 27 27 18 28 28 8 9 9 19 20 20 10 18 18 2 3 18 3 18 18 109.2838 107.3952 107.1196 117.8487 121.1968 120.9545 121.4747 122.3965 120.6804 116.9231 109.6844 109.8949 107.5364 103.0882 113.3697 113.2145 109.3209 107.3417 107.1004 112.816 109.9727 110.0925 102.4919 109.6397 114.1616 111.1321 111.5118 107.8819 106.2601 107.9017 106.9337 112.8994 112.3357 110.1582 108.8455 109.0618 107.8845 113.2196 109.8416 107.8511 122.5492 118.693 118.7556 121.7974 120.2186 117.9839 115.4606 123.8749 120.6645 118.6079 121.577 119.815 107.654 107.6487 111.146 107.6343 111.2334 111.3415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 12 12 12 29 29 29 30 30 30 16 16 16 17 17 17 12 12 17 17 12 12 16 16 19 19 17 17 31 31 32 32 5 5 5 14 14 14 21 21 21 5 5 5 13 13 13 21 21 21 4 4 4 8 8 8 22 22 22 4 4 4 11 11 11 25 25 25 8 8 28 28 16 16 20 20 16 16 16 19 19 19 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 12 12 12 14 14 14 11 11 11 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 8 13 22 11 15 25 13 14 21 14 26 27 4 13 22 4 13 22 18 28 18 28 7 9 7 9 7 8 10 18 9 18 9 18 12 23 24 12 23 24 12 23 24 4 15 25 4 15 25 4 15 25 11 23 24 11 23 24 11 23 24 6 26 27 6 26 27 6 26 27 19 20 19 20 9 10 9 10 1 2 3 1 2 3 -131.6678 -8.9866 109.2173 -12.7347 108.6085 -132.9077 63.6197 176.2781 -60.0813 179.0273 -57.0074 59.8838 32.8886 -86.4629 150.2085 -147.134 93.5145 -29.8141 -179.9945 -0.5391 0.028 179.4835 -0.0287 179.9628 179.948 -0.0605 -179.9593 0.0491 -179.9891 -0.0065 179.9494 -0.0336 0.0281 -179.9548 83.6309 -158.2613 -37.1019 -33.3844 84.7234 -154.1172 -156.1576 -38.0497 83.1096 -87.6644 154.2503 28.941 29.2018 -88.8836 145.8072 152.0785 33.9931 -91.3161 26.8747 -90.1712 149.4188 147.3657 30.3198 -90.0901 -89.3721 153.582 33.172 62.4081 -59.0536 -179.6786 179.5286 58.0669 -62.5581 -53.9922 -175.4539 63.9211 0.0148 -179.9793 -179.4403 0.5655 -0.0264 179.956 179.968 -0.0496 -0.001 119.9414 -120.0094 -179.9949 -60.0524 59.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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= 9217 LenP2D= 30168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.10D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00230 0.00272 0.00519 0.00676 0.00882 0.01106 0.01252 0.01406 0.01536 0.01774 0.01887 0.02009 0.02249 0.02783 0.03333 0.03527 0.03648 0.04275 0.05163 0.05200 0.05462 0.05718 0.06066 0.06072 0.06207 0.06789 0.07107 0.07302 0.07884 0.08207 0.09212 0.10089 0.11427 0.11653 0.11805 0.13588 0.15406 0.15682 0.15871 0.15997 0.16052 0.16402 0.17732 0.18782 0.20822 0.22005 0.23137 0.23627 0.23973 0.24808 0.24920 0.25048 0.25085 0.25778 0.26760 0.27807 0.29318 0.29544 0.31314 0.31986 0.33169 0.33789 0.34027 0.34118 0.34190 0.34297 0.34422 0.34495 0.35093 0.35848 0.36746 0.38961 0.40229 0.42168 0.43218 0.43575 0.45247 0.45626 0.45883 0.48787 0.49750 0.50517 0.52160 0.52930 0.53143 0.53652 0.57151 0.62567 0.89996 RFO step: Lambda=-2.30156007D-08. 1 2 3 0.00123440 0.00000102 0.00000000 0.00000099 0.00000042 0.00000042 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 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 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 2.66127 2.71904 2.71855 2.74237 2.81224 2.77238 1.87147 2.77127 1.87046 2.38740 2.85555 2.57253 2.77926 2.60965 2.55229 2.58815 1.92332 1.92615 2.93000 2.91093 2.09841 2.93755 2.08132 2.08604 2.07996 2.90612 2.08022 2.10173 2.09844 2.63196 2.07619 2.75821 2.79607 1.91036 1.90900 1.92257 2.12780 2.02237 2.13267 2.11971 2.13646 2.04085 2.09945 1.97295 1.85260 1.92658 1.80255 1.94478 1.95973 1.90199 1.87360 1.90187 1.96013 1.85806 1.96715 1.81960 1.93318 1.97661 1.92408 1.93736 1.87363 1.82013 1.95714 1.84030 1.95758 1.95206 1.93087 1.86786 1.93385 1.94472 1.93529 1.88831 1.89364 2.09938 2.03859 2.14521 2.04927 2.19775 2.03616 2.04630 2.09819 2.13777 2.03377 2.13124 2.11817 1.84612 1.85801 1.98757 1.80415 1.97652 1.97623 -1.96074 0.16622 2.30160 -0.48004 1.64207 -2.53863 0.96999 2.93381 -1.22147 3.04131 -1.12997 0.98025 0.11839 -1.95524 2.16720 -2.99559 1.21397 -0.94678 -3.12157 0.02466 -0.00933 3.13689 -0.04786 3.09062 3.12143 -0.02328 -3.12023 0.02478 -3.13608 0.00474 3.02355 -0.11727 0.00337 -3.13746 1.50563 -2.70828 -0.60226 -0.48858 1.58070 -2.59647 -2.59592 -0.52664 1.57938 -1.48822 2.67315 0.49200 0.59122 -1.53060 2.57143 2.68835 0.56653 -1.61462 0.21148 -1.86400 2.34540 2.30172 0.22624 -1.84755 -1.88282 2.32489 0.25110 0.88777 -1.22323 2.98528 2.92906 0.81806 -1.25661 -1.16135 3.01084 0.93616 0.03822 -3.05825 -3.10830 0.07841 -0.03728 3.10350 3.05809 -0.08431 -0.17901 1.93133 -2.30505 3.01014 -1.16271 0.88410 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00018 -0.00008 0.00001 -0.00010 -0.00001 -0.00004 -0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00002 0.00004 0.00000 0.00001 -0.00003 0.00003 0.00000 0.00014 0.00003 -0.00009 0.00000 0.00004 0.00005 -0.00006 0.00000 -0.00004 0.00006 0.00001 0.00007 0.00000 -0.00008 -0.00005 -0.00005 -0.00004 0.00008 0.00000 0.00006 -0.00005 -0.00001 -0.00004 0.00005 -0.00002 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00016 -0.00013 -0.00002 0.00003 -0.00001 0.00008 0.00005 -0.00001 -0.00002 -0.00009 0.00001 -0.00040 -0.00036 -0.00037 0.00015 0.00010 0.00013 -0.00045 -0.00050 -0.00048 -0.00031 -0.00034 -0.00034 0.00043 0.00039 0.00051 0.00029 0.00024 0.00036 -0.00008 -0.00007 0.00007 0.00009 0.00009 0.00014 -0.00005 0.00000 0.00013 0.00008 0.00000 -0.00023 0.00071 0.00093 -0.00013 0.00009 -0.00030 -0.00035 -0.00039 -0.00032 -0.00037 -0.00041 -0.00024 -0.00029 -0.00033 0.00013 0.00019 0.00018 0.00011 0.00018 0.00017 0.00005 0.00012 0.00011 0.00042 0.00050 0.00052 0.00050 0.00058 0.00060 0.00036 0.00044 0.00046 -0.00001 -0.00001 0.00003 -0.00005 -0.00006 -0.00001 -0.00006 -0.00006 -0.00002 -0.00020 -0.00059 -0.00022 -0.00060 0.00029 0.00005 0.00069 0.00045 0.00139 0.00141 0.00133 0.00098 0.00101 0.00092 0.00001 -0.00002 0.00005 -0.00004 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00010 0.00002 -0.00002 0.00005 0.00000 0.00001 0.00004 0.00001 0.00006 -0.00001 0.00001 0.00007 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00004 0.00004 -0.00001 -0.00008 0.00003 0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00005 0.00004 -0.00003 0.00006 0.00002 -0.00004 -0.00005 0.00011 -0.00003 0.00001 0.00000 -0.00011 0.00001 0.00005 0.00002 -0.00011 0.00003 0.00003 -0.00001 0.00001 0.00002 0.00011 -0.00008 -0.00001 -0.00002 -0.00005 0.00004 0.00004 -0.00003 -0.00001 0.00001 -0.00003 0.00005 -0.00003 0.00002 -0.00003 0.00001 0.00005 0.00012 -0.00015 0.00007 -0.00004 -0.00003 -0.00002 0.00005 -0.00002 0.00003 -0.00006 0.00003 0.00019 0.00024 0.00025 -0.00010 -0.00019 -0.00014 0.00050 0.00052 0.00047 0.00030 0.00025 0.00032 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-0.00004 -0.00009 0.00017 -0.00002 0.00009 0.00000 -0.00019 -0.00003 -0.00001 -0.00003 -0.00003 0.00004 0.00009 -0.00006 0.00000 -0.00002 0.00016 -0.00010 -0.00002 0.00000 -0.00003 0.00005 0.00006 -0.00007 -0.00001 -0.00001 -0.00004 0.00008 -0.00004 0.00003 -0.00002 -0.00001 0.00004 0.00027 -0.00028 0.00005 -0.00001 -0.00004 0.00005 0.00010 -0.00004 0.00001 -0.00015 0.00004 -0.00021 -0.00012 -0.00013 0.00005 -0.00009 0.00000 0.00005 0.00002 -0.00001 -0.00001 -0.00009 -0.00002 0.00119 0.00110 0.00127 0.00064 0.00056 0.00073 -0.00034 0.00007 0.00024 0.00065 -0.00018 -0.00024 -0.00072 -0.00078 0.00045 0.00051 0.00046 0.00026 0.00025 0.00045 -0.00017 0.00003 -0.00009 -0.00006 -0.00018 -0.00009 -0.00006 -0.00018 0.00006 0.00009 -0.00003 -0.00001 0.00007 0.00016 0.00001 0.00009 0.00019 -0.00011 -0.00003 0.00006 0.00013 0.00015 0.00015 0.00033 0.00034 0.00034 0.00006 0.00008 0.00007 0.00025 0.00025 0.00031 0.00017 0.00017 0.00023 0.00007 0.00007 0.00013 0.00053 -0.00015 0.00010 -0.00059 -0.00081 -0.00102 -0.00009 -0.00030 0.00235 0.00228 0.00221 0.00162 0.00154 0.00148 2.66127 2.71908 2.71842 2.74226 2.81228 2.77225 1.87146 2.77123 1.87045 2.38742 2.85568 2.57253 2.77926 2.60968 2.55229 2.58815 1.92333 1.92614 2.93006 2.91093 2.09843 2.93763 2.08133 2.08606 2.07998 2.90611 2.08024 2.10177 2.09845 2.63194 2.07625 2.75817 2.79599 1.91041 1.90908 1.92260 2.12783 2.02234 2.13269 2.11969 2.13661 2.04087 2.09932 1.97299 1.85261 1.92670 1.80251 1.94473 1.95964 1.90216 1.87357 1.90196 1.96013 1.85787 1.96711 1.81959 1.93315 1.97658 1.92412 1.93745 1.87357 1.82013 1.95712 1.84046 1.95748 1.95204 1.93087 1.86782 1.93390 1.94478 1.93522 1.88830 1.89363 2.09934 2.03867 2.14517 2.04930 2.19773 2.03615 2.04634 2.09846 2.13749 2.03382 2.13123 2.11813 1.84617 1.85811 1.98753 1.80416 1.97637 1.97626 -1.96095 0.16610 2.30148 -0.47999 1.64198 -2.53863 0.97003 2.93383 -1.22149 3.04130 -1.13005 0.98023 0.11958 -1.95414 2.16848 -2.99494 1.21453 -0.94605 -3.12190 0.02473 -0.00909 3.13754 -0.04804 3.09038 3.12070 -0.02406 -3.11978 0.02529 -3.13562 0.00500 3.02380 -0.11682 0.00320 -3.13742 1.50555 -2.70833 -0.60244 -0.48867 1.58063 -2.59665 -2.59585 -0.52655 1.57935 -1.48823 2.67321 0.49216 0.59123 -1.53051 2.57162 2.68824 0.56650 -1.61455 0.21161 -1.86385 2.34555 2.30205 0.22659 -1.84720 -1.88276 2.32497 0.25118 0.88802 -1.22298 2.98559 2.92924 0.81823 -1.25638 -1.16127 3.01091 0.93629 0.03875 -3.05840 -3.10820 0.07783 -0.03809 3.10248 3.05800 -0.08462 -0.17666 1.93360 -2.30284 3.01175 -1.16116 0.88558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000007 0.008769 0.001234 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.924300e-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 1 2 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 20 20 20 12 14 11 29 15 30 17 12 16 17 17 19 19 31 32 13 14 21 13 22 23 24 15 25 26 27 18 28 19 20 1.4083 1.4389 1.4386 1.4512 1.4882 1.4671 0.9903 1.4665 0.9898 1.2634 1.5111 1.3613 1.4707 1.381 1.3506 1.3696 1.0178 1.0193 1.5505 1.5404 1.1104 1.5545 1.1014 1.1039 1.1007 1.5379 1.1008 1.1122 1.1104 1.3928 1.0987 1.4596 1.4796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 11 15 12 12 16 17 19 19 31 5 5 5 13 13 14 4 4 4 8 8 13 11 11 11 12 12 23 4 4 4 11 11 15 6 6 6 14 14 26 8 8 18 7 7 8 16 16 19 9 9 10 1 1 1 2 2 3 4 5 6 8 8 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 20 20 20 14 29 30 16 17 17 19 31 32 32 13 14 21 14 21 21 8 13 22 13 22 22 12 23 24 23 24 24 11 15 25 15 25 25 14 26 27 26 27 27 18 28 28 8 9 9 19 20 20 10 18 18 2 3 18 3 18 18 109.4556 109.3777 110.1551 121.914 115.8733 122.1931 121.4505 122.4099 116.9323 120.2894 113.0417 106.1463 110.3851 103.2784 111.4275 112.2845 108.9757 107.3491 108.9693 112.3071 106.4589 112.7092 104.2552 110.7628 113.2515 110.2419 111.0024 107.3511 104.2859 112.136 105.4413 112.161 111.8445 110.6308 107.0203 110.8017 111.4241 110.8839 108.192 108.4974 120.2857 116.8025 122.9113 117.4145 125.9216 116.6637 117.2445 120.2173 122.4851 116.5263 122.1113 121.3624 105.7748 106.4564 113.8793 103.3701 113.2461 113.2294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 14 14 14 12 12 12 29 29 29 30 30 30 16 16 16 17 17 17 12 12 17 17 12 12 16 16 19 19 17 17 31 31 32 32 5 5 5 14 14 14 21 21 21 5 5 5 13 13 13 21 21 21 4 4 4 8 8 8 22 22 22 4 4 4 11 11 11 25 25 25 8 8 28 28 16 16 20 20 16 16 16 19 19 4 4 4 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 12 12 12 14 14 14 11 11 11 15 15 15 12 12 12 12 12 12 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 8 13 22 11 15 25 13 14 21 14 26 27 4 13 22 4 13 22 18 28 18 28 7 9 7 9 7 8 10 18 9 18 9 18 12 23 24 12 23 24 12 23 24 4 15 25 4 15 25 4 15 25 11 23 24 11 23 24 11 23 24 6 26 27 6 26 27 6 26 27 19 20 19 20 9 10 9 10 1 2 3 1 2 -112.3422 9.5239 131.8721 -27.5042 94.0837 -145.4527 55.5761 168.0948 -69.9852 174.254 -64.7423 56.1644 6.7834 -112.0269 124.1715 -171.6344 69.5553 -54.2463 -178.8525 1.413 -0.5348 179.7307 -2.7424 177.0794 178.8446 -1.3336 -178.7757 1.4196 -179.6843 0.2715 173.2369 -6.7192 0.193 -179.763 86.2665 -155.1727 -34.507 -27.9934 90.5674 -148.7668 -148.735 -30.1742 90.4916 -85.2686 153.1601 28.1895 33.8742 -87.6971 147.3323 154.0311 32.4598 -92.5108 12.1169 -106.7992 134.3816 131.8786 12.9626 -105.8566 -107.8776 133.2064 14.3872 50.8654 -70.0862 171.0439 167.823 46.8715 -71.9984 -66.5403 172.5082 53.6383 2.1899 -175.2249 -178.0924 4.4928 -2.1361 177.8175 175.2156 -4.8308 -10.2565 110.6569 -132.0695 172.4683 -66.6183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.11990959999986 AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,20,1,2,3,10,9,8,6,5,7,4/E:(11,12,13)/CRV:2.3,4.3,8.3,9.3,15.2,19.1/rA:32FFFOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s5;s4s8;s11s12;s4s11;s6s14;s8;s7s8s9;s16;s9s10s18;s1s2s3s18;s11;s12;s13;s13;s14;s15;s15;s16;s5;s6;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.179987 0.000000 2.180040 2.179827 0.000000 4.582104 5.921321 5.646192 0.000000 7.223069 8.300583 8.495306 3.061428 0.000000 3.893054 5.860258 5.638089 2.802455 4.772411 0.000000 6.196323 6.139682 6.142872 4.080550 5.100336 6.624431 0.000000 4.103585 4.573741 4.576117 2.339881 4.394528 4.452030 2.304279 0.000000 4.798516 4.253734 4.255932 4.665539 6.575276 6.540544 2.267768 2.387222 0.000000 4.278329 2.986803 2.986843 6.156089 8.468632 7.264751 4.578326 4.104512 2.310747 0.000000 5.963459 7.039905 7.394999 2.370918 1.425967 3.762568 4.836004 3.603006 5.875198 7.537575 0.000000 4.916251 5.742659 5.744983 1.434676 2.991170 4.017727 2.800889 1.433744 3.714204 5.538209 2.363929 0.000000 5.449956 6.129013 6.609817 2.380918 2.401898 4.330081 3.526485 2.460942 4.524871 6.285590 1.511272 1.520018 0.000000 5.106932 6.560724 6.574557 1.440766 2.414122 2.393281 5.141963 3.437151 5.821186 7.244468 1.522253 2.345073 2.375525 0.000000 4.235448 5.855283 6.051244 2.396904 3.730566 1.418396 5.995615 3.934980 6.165592 7.155316 2.538094 3.296221 3.176944 1.523212 0.000000 2.728641 3.411883 3.413831 2.655931 5.176754 3.835827 3.546303 1.375411 2.759431 3.656605 4.122265 2.406191 3.215204 3.611612 3.572043 0.000000 4.994033 4.941242 4.944020 3.598342 5.248600 5.843008 1.232280 1.403198 1.382020 3.597551 4.671932 2.471590 3.342509 4.730935 5.323965 2.417874 0.000000 2.346505 2.347714 2.349348 3.955757 6.488184 4.789389 4.049146 2.377669 2.452017 2.489022 5.416532 3.656357 4.412206 4.917373 4.694072 1.335847 2.816936 0.000000 3.744566 3.027430 3.029025 4.821548 7.097086 6.158025 3.460032 2.726739 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3.932127 2.138538 6.433483 4.726299 6.786453 7.808185 2.880458 4.212095 3.858555 2.159716 1.110445 4.530680 5.964580 5.575929 6.643671 5.900147 2.612598 5.198688 3.804600 4.851136 2.459540 1.803802 0.000000 2.440031 3.716302 3.913856 2.262067 5.100202 2.256070 4.438286 2.099789 3.913962 4.643338 4.057370 2.672829 3.703335 3.008274 2.752710 1.098672 3.452950 2.193112 3.462884 2.758808 4.676641 3.452631 3.703861 4.665063 3.713471 2.672966 3.835406 0.000000 8.187706 8.957656 9.525324 3.763968 0.990337 5.677160 5.134582 5.004744 6.980773 9.012555 2.024160 3.591017 2.678358 3.273175 4.522120 5.942553 5.628348 7.244024 7.668338 8.343425 2.460433 3.690352 3.548324 2.437074 3.442814 4.739519 4.690996 5.797176 0.000000 3.225305 4.435848 5.435997 3.745462 5.652705 0.989803 6.764918 4.567291 6.339848 6.713167 4.556953 4.661614 5.009419 3.292708 2.032390 3.706831 5.898821 4.394324 5.744444 4.182828 4.669601 5.628920 4.857749 6.108623 3.601565 2.443567 2.400075 2.800056 6.495776 0.000000 4.037817 2.811829 2.250692 6.768935 9.312192 6.724026 5.596070 4.756024 3.256161 1.017776 8.149784 6.259661 7.085186 7.619320 7.125140 4.074073 4.463937 2.705313 2.099017 2.665096 8.584277 6.659957 6.576550 7.655972 8.500478 6.437919 8.078451 4.866622 9.703978 6.709324 0.000000 5.367006 4.165805 3.856354 6.974634 9.178915 7.496376 4.706815 4.655982 2.452834 1.019273 8.090176 6.121378 6.794112 7.872018 7.596314 4.479045 3.833194 3.370010 2.044331 3.987698 8.534416 6.364239 6.270465 7.130092 8.836944 6.804172 8.564488 5.489561 9.397942 7.630845 1.766704 0.000000 0.5327671 0.2339572 0.1751906 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= 219 219 219 220 220 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 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 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= 9191 LenP2D= 30066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.27D-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= 219 219 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1151.19508818472 -1150.48077316688 0.714315017833 -1151.22024771315 -0.739474546265 -1151.48341939563 -0.263171682480 -1151.57298469471 -0.089565299085 -1151.60354244163 -0.030557746919 -1151.60636219656 -0.002819754930 -1151.60675744311 -0.000395246550 -1151.60679503861 -0.000037595496 -1151.60680199875 -0.000006960140 -1151.60690503714 -0.000103038396 -1151.60690364380 0.000001393347 -1151.60690576221 -0.000002118409 -1151.60690579404 -0.000000031836 -1151.60690581878 -0.000000024736 -1151.60690582183 -0.000000003049 -1151.60690582199 -0.000000000158 -1151.60690582202 -0.000000000035 -1151.60690582199 0.000000000029 -1151.60690582 19 1.148380581612e+03 -6.184708259454e+03 2.146233732433e+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= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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. 1.84796177e-01 1.54836067e+00 -2.13884262e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 9 9 9 8 8 8 8 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 0.029852510 0.046642393 -0.000715744 -0.035482556 0.004483130 -0.049742765 -0.041752595 0.008857239 0.041181072 -0.008863001 0.000290482 0.018960278 0.018381979 -0.001888347 0.026457249 -0.006121136 0.004303403 0.028805604 0.035435400 -0.033296664 0.002730590 -0.018447610 0.029859463 0.001454200 -0.002833047 -0.012113239 0.000383798 -0.000087905 0.005591919 -0.000665197 0.003639330 0.005311253 -0.012559006 0.018846824 -0.021119924 0.008168252 -0.007168146 -0.000270469 -0.015519721 0.004105523 0.016361970 -0.002117157 0.016912866 0.001977145 -0.012788076 0.024633898 0.003429997 -0.000487132 -0.025195969 -0.008162589 0.000694217 -0.049205737 -0.028176242 -0.003604600 -0.016966986 0.031048029 -0.002589626 0.047158450 -0.048273165 0.008827345 -0.002933754 0.009822546 -0.009225648 -0.005114364 -0.008254607 0.000612230 -0.006163408 0.001331960 -0.003333404 0.001875589 -0.003707276 -0.001729617 0.005622502 0.002446435 0.000418747 -0.005617465 -0.010512672 -0.011477105 0.011125883 -0.000625307 -0.010470891 0.010388003 0.004661681 0.004378422 0.007434805 -0.012619452 -0.007054949 -0.007569800 0.015770370 0.000109183 -0.000233099 0.003091762 0.000033417 0.004343015 -0.006261224 0.000866032 0.049742765 0.017890454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1151.64915059384 -1151.64930583611 -0.000155242266 -1151.64929856960 0.000007266503 -1151.64930877761 -0.000010208003 -1151.64910317868 0.000205598922 -1151.64910192676 0.000001251927 -1151.64910392976 -0.000002003001 -1151.64910401178 -0.000000082021 -1151.64910407887 -0.000000067092 -1151.64910407936 -0.000000000487 -1151.64910407957 -0.000000000211 -1151.64910407961 -0.000000000039 -1151.64910407963 -0.000000000020 -1151.64910408 13 1.146685822640e+03 -6.149368521656e+03 2.130015471084e+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= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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. (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 O O V V V 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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 1.13102 0.86122 1.03174 0.90928 1.32707 1.22869 1.35509 0.44942 0.38986 0.46881 1.13104 0.86124 1.03061 0.91404 1.37079 1.36940 1.16311 0.47952 0.48170 0.37120 1.13103 0.86125 1.02902 0.91815 1.18343 1.41214 1.31000 0.37833 0.50446 0.45424 1.13241 0.85929 0.94887 0.91953 1.21489 1.03605 1.15641 0.38461 0.23525 0.36795 1.13236 0.85943 0.94677 0.91886 1.11178 1.12103 1.20300 0.36406 0.32826 0.44304 1.13236 0.85949 0.94450 0.92401 1.20444 1.10740 1.12301 0.41223 0.31944 0.41844 1.13251 0.85918 0.97232 0.86269 1.20591 1.11310 1.06174 0.34882 0.30606 0.38828 1.15930 0.83086 0.83567 0.71380 0.97469 0.99508 1.08934 0.14903 0.07113 0.39105 1.15963 0.83044 0.87651 0.72453 0.95181 1.06335 0.95242 -0.00679 0.17419 0.31850 1.15907 0.83129 0.82224 0.74709 0.96097 1.02771 1.16388 0.17415 0.25191 0.48180 1.17446 0.81408 0.74112 0.57981 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 F F F O O O O 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 -0.152217 -0.172650 -0.182053 -0.255257 -0.428589 -0.445326 -0.250606 -0.209950 -0.044589 -0.620113 -0.128415 -0.008903 -0.550765 -0.046109 -0.378625 -0.184167 0.053366 0.096546 0.142864 0.244307 0.215445 0.290825 0.239725 0.291097 0.289048 0.207559 0.221632 0.366341 0.342100 0.360372 0.351452 0.345657 0.00000 5.22161427e-01 9.30302446e-01 -1.49843443e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3272 2.3646 -3.8086 4.6753 -98.9476 -126.3135 -117.1826 3.6909 -11.0936 -8.2290 15.2003 -12.1656 -3.0347 3.6909 -11.0936 -8.2290 -81.5270 67.6902 3.1495 28.8911 -75.1147 -55.2204 0.7562 -9.8500 -2.6755 -5.7424 -4258.2587 -2078.0861 -384.9604 98.2443 -36.6253 101.0599 -189.5860 54.6488 -106.0742 -1000.9885 -856.7912 -398.6591 4.8209 1.2306 31.2598 0 -1151.6491041 3.807E-9 9.817E-6 11.3010428,-9.0448169,-2.256226,2.744111,-8.2478255,-6.1180688 C01 [X(C10H12F3N3O4)] 0.5221614 0.9303024 -1.4984344 @ -0.000001620 -0.000013525 -0.000010220 0.000007781 -0.000012791 0.000009797 -0.000000866 -0.000008392 -0.000001933 -0.000002310 -0.000013413 -0.000007954 -0.000000687 0.000002985 -0.000015079 -0.000000293 -0.000001913 -0.000000157 -0.000003682 -0.000003001 -0.000005735 -0.000013042 -0.000016718 0.000000482 -0.000006260 0.000006701 0.000001455 0.000011312 0.000001041 0.000016644 0.000014455 0.000001546 0.000024049 0.000000930 0.000033014 0.000002872 -0.000002678 0.000008077 0.000004000 -0.000000151 -0.000004826 -0.000001326 -0.000002298 0.000003768 0.000016971 -0.000011804 -0.000026270 0.000022834 0.000018963 0.000006658 0.000010904 0.000013081 0.000021240 -0.000011725 -0.000007927 0.000000930 -0.000025220 -0.000007619 0.000010501 0.000000431 -0.000003704 0.000009365 -0.000004075 -0.000000476 -0.000006601 0.000003217 0.000002229 -0.000005308 -0.000005954 -0.000001106 -0.000004336 -0.000008027 0.000008047 0.000003072 -0.000002002 -0.000004242 -0.000011284 -0.000006686 0.000001316 0.000001547 -0.000006743 0.000003877 0.000009061 -0.000014540 -0.000005237 -0.000001954 0.000007026 0.000005164 -0.000000644 0.000001907 -0.000009582 0.000009415 0.000004326 -0.000001572 0.000002056 0.000000458 283.11990959999986 AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,20,1,2,3,10,9,8,6,5,7,4/E:(11,12,13)/CRV:2.3,4.3,8.3,9.3,15.2,19.1/rA:32FFFOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s5;s4s8;s11s12;s4s11;s6s14;s8;s7s8s9;s16;s9s10s18;s1s2s3s18;s11;s12;s13;s13;s14;s15;s15;s16;s5;s6;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000125618 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H12F3N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.11990959999986 0 1 AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,20,1,2,3,10,9,8,6,5,7,4/E:(11,12,13)/CRV:2.3,4.3,8.3,9.3,15.2,19.1/rA:32FFFOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s5;s4s8;s11s12;s4s11;s6s14;s8;s7s8s9;s16;s9s10s18;s1s2s3s18;s11;s12;s13;s13;s14;s15;s15;s16;s5;s6;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29441.inp" -scrdir="/scratch/" chk=000125618-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125618 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 19 19 16 16 16 16 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 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 0 0 0 0 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| 0.000262 0.000069 0.100181 0.019824 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.663307e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1721.0181583817 224 528 224 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 283.11990959999986 AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,20,1,2,3,10,9,8,6,5,7,4/E:(11,12,13)/CRV:2.3,4.3,8.3,9.3,15.2,19.1/rA:32FFFOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s5;s4s8;s11s12;s4s11;s6s14;s8;s7s8s9;s16;s9s10s18;s1s2s3s18;s11;s12;s13;s13;s14;s15;s15;s16;s5;s6;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270527 0.000000 2.280495 2.257688 0.000000 4.642494 5.893853 6.064053 0.000000 7.457148 8.394489 8.931860 3.015366 0.000000 3.386725 4.772923 5.516339 2.795827 4.807673 0.000000 6.281663 6.235987 6.347810 4.147736 5.199735 6.131382 0.000000 4.121900 4.578210 4.733134 2.411534 4.623059 3.938256 2.338820 0.000000 4.879035 4.381883 4.342309 4.831796 6.802567 5.955781 2.355895 2.427536 0.000000 4.352388 3.230931 2.907751 6.317591 8.698112 6.615727 4.669229 4.119730 2.313480 0.000000 6.343641 7.076365 7.829547 2.391406 1.467081 3.795476 4.526139 3.649225 5.809371 7.567294 0.000000 5.066632 5.843614 6.047111 1.451201 3.180421 3.830732 2.722893 1.511091 3.779513 5.626233 2.451004 0.000000 6.021149 6.461645 7.106199 2.422352 2.517333 4.276592 2.998361 2.546178 4.437296 6.386876 1.550486 1.554487 0.000000 5.190709 6.297619 6.909442 1.488170 2.404592 2.415754 4.983226 3.388267 5.757579 7.194811 1.540400 2.399850 2.423629 0.000000 4.427149 5.338385 6.335502 2.510847 3.740219 1.466495 5.531398 3.673209 5.784972 6.832484 2.554404 3.269066 3.204149 1.537853 0.000000 2.760934 3.445710 3.588807 2.715404 5.393775 3.244805 3.589409 1.361325 2.817044 3.700151 4.308616 2.512277 3.550626 3.600600 3.442287 0.000000 5.078467 5.016709 5.098814 3.757291 5.480352 5.348858 1.263360 1.470721 1.380964 3.601983 4.585283 2.527062 3.164414 4.680746 4.974094 2.479837 0.000000 2.420650 2.437227 2.436780 4.104380 6.744793 4.194836 4.106555 2.388596 2.459738 2.467173 5.601472 3.790860 4.725501 4.938167 4.548529 1.392774 2.847610 0.000000 3.787752 3.160484 3.035435 4.976299 7.336565 5.513841 3.566849 2.750603 1.350612 1.369591 6.231279 4.258527 5.061438 5.873828 5.630819 2.435455 2.382758 1.459581 0.000000 1.408281 1.438853 1.438596 4.985422 7.740681 4.269001 5.582998 3.739918 3.813934 2.969844 6.556327 5.001669 5.913192 5.661374 4.976369 2.490657 4.324871 1.479616 2.576707 0.000000 6.777081 7.297531 8.335270 3.350041 2.126099 4.085809 5.161232 4.369059 6.353791 8.018937 1.110430 3.386944 2.212469 2.214307 2.659752 4.928987 5.217556 6.119671 6.738571 6.984323 0.000000 5.770455 6.619938 6.521098 2.087620 3.422762 4.752747 2.590246 2.107019 3.992080 5.972959 3.131210 1.101388 2.225176 3.212076 4.285841 3.207479 2.703576 4.373427 4.647045 5.650836 4.150741 0.000000 5.779954 5.860370 6.783632 3.071411 3.427513 4.301206 2.986940 2.550498 4.063704 5.879178 2.199104 2.195993 1.103882 2.934891 3.184494 3.410895 2.986359 4.381077 4.630558 5.530229 2.408278 3.020429 0.000000 6.987361 7.332814 7.884679 3.261624 2.672964 5.360425 2.799448 3.187235 4.719861 6.863442 2.227753 2.203259 1.100669 3.366463 4.276054 4.383308 3.394768 5.476363 5.577730 6.769815 2.797206 2.387946 1.776155 0.000000 5.742753 7.099270 7.588580 2.073348 2.460030 2.724584 5.912665 4.326648 6.738656 8.128228 2.201477 3.243222 3.351916 1.100807 2.183970 4.456698 5.649970 5.796952 6.814667 6.401090 2.795310 3.844831 3.980749 4.156086 0.000000 4.271958 4.719126 5.945506 2.868728 4.126379 2.132141 4.943920 3.224989 5.055453 6.090954 2.723092 3.141684 2.903575 2.195762 1.112187 3.045782 4.345129 3.998351 4.929123 4.530694 2.696581 4.237773 2.522609 3.971643 3.107477 0.000000 5.279583 6.101242 7.277642 3.444635 3.932127 2.138538 6.433482 4.726299 6.786453 7.808185 2.880458 4.212095 3.858555 2.159717 1.110445 4.530680 5.964580 5.575929 6.643671 5.900146 2.612598 5.198688 3.804600 4.851136 2.459540 1.803801 0.000000 2.440030 3.716301 3.913855 2.262067 5.100203 2.256070 4.438286 2.099790 3.913963 4.643338 4.057370 2.672830 3.703336 3.008274 2.752710 1.098673 3.452950 2.193112 3.462884 2.758807 4.676642 3.452632 3.703862 4.665064 3.713472 2.672966 3.835406 0.000000 8.187706 8.957656 9.525323 3.763968 0.990338 5.677160 5.134581 5.004744 6.980772 9.012555 2.024160 3.591016 2.678358 3.273175 4.522119 5.942553 5.628348 7.244024 7.668337 8.343424 2.460433 3.690351 3.548323 2.437074 3.442814 4.739519 4.690996 5.797176 0.000000 3.225306 4.435848 5.435997 3.745462 5.652705 0.989803 6.764919 4.567291 6.339848 6.713167 4.556953 4.661614 5.009419 3.292709 2.032391 3.706832 5.898821 4.394325 5.744445 4.182828 4.669601 5.628921 4.857749 6.108623 3.601565 2.443567 2.400075 2.800056 6.495776 0.000000 4.037817 2.811829 2.250692 6.768934 9.312192 6.724026 5.596070 4.756023 3.256162 1.017775 8.149783 6.259661 7.085186 7.619320 7.125140 4.074072 4.463936 2.705314 2.099017 2.665096 8.584277 6.659957 6.576550 7.655971 8.500479 6.437918 8.078451 4.866622 9.703977 6.709324 0.000000 5.367005 4.165805 3.856354 6.974633 9.178914 7.496376 4.706816 4.655981 2.452834 1.019274 8.090175 6.121378 6.794112 7.872017 7.596313 4.479044 3.833193 3.370010 2.044331 3.987698 8.534415 6.364239 6.270465 7.130092 8.836944 6.804171 8.564487 5.489561 9.397942 7.630845 1.766703 0.000000 C10H12F3N3O4 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 0 283.11990959999986 AuxInfo=1/0/N:13,16,15,18,11,14,12,19,17,20,1,2,3,10,9,8,6,5,7,4/E:(11,12,13)/CRV:2.3,4.3,8.3,9.3,15.2,19.1/rA:32FFFOOOO1NN2NCCCCCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;;;;s5;s4s8;s11s12;s4s11;s6s14;s8;s7s8s9;s16;s9s10s18;s1s2s3s18;s11;s12;s13;s13;s14;s15;s15;s16;s5;s6;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5327672 0.2339572 0.1751906 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= 9191 LenP2D= 30066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.27D-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= 218 218 219 219 219 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1151.24427840867 -1150.44697288394 0.797305524730 -1151.12932826047 -0.682355376523 -1151.37546079219 -0.246132531725 -1151.61666930969 -0.241208517501 -1151.64037082303 -0.023701513338 -1151.64771176477 -0.007340941740 -1151.64891609896 -0.001204334193 -1151.64902999687 -0.000113897902 -1151.64905837456 -0.000028377694 -1151.64906611363 -0.000007739065 -1151.64909283036 -0.000026716730 -1151.64909305985 -0.000000229499 -1151.64909325444 -0.000000194590 -1151.64909340574 -0.000000151299 -1151.64909346365 -0.000000057906 -1151.64909346540 -0.000000001756 -1151.64909346551 -0.000000000109 -1151.64909346557 -0.000000000061 -1151.64909346557 0.000000000003 -1151.64909347 20 1.146685999619e+03 -6.149368758864e+03 2.130015507399e+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= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237422. 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= 1.14D-14 1.01D-09 XBig12= 3.83D+02 1.05D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.14D-14 1.01D-09 XBig12= 1.57D+02 2.19D+00. 96 vectors produced by pass 2 Test12= 1.14D-14 1.01D-09 XBig12= 5.26D-01 6.89D-02. 96 vectors produced by pass 3 Test12= 1.14D-14 1.01D-09 XBig12= 3.76D-04 2.40D-03. 83 vectors produced by pass 4 Test12= 1.14D-14 1.01D-09 XBig12= 6.98D-08 2.81D-05. 12 vectors produced by pass 5 Test12= 1.14D-14 1.01D-09 XBig12= 9.51D-12 3.80D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.01D-09 XBig12= 3.06D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 482 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.856 8.877 150.127 -5.685 1.854 90.280 361.372 49.695 279.699 -21.329 11.316 160.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2364.400S Sun Jul 2 06:52:43 2017 -24.31905 -24.31141 -24.30534 -18.79220 -18.78738 -18.78110 -18.74110 -14.07805 -14.04068 -14.00252 -10.16400 -10.03239 -10.02210 -10.01265 -9.98716 -9.98472 -9.97580 -9.97572 -9.95444 -9.92933 -1.19439 -1.12387 -1.11021 -0.99093 -0.96977 -0.95288 -0.94680 -0.91162 -0.88717 -0.82288 -0.77081 -0.74105 -0.71911 -0.66283 -0.64230 -0.61963 -0.60506 -0.57757 -0.55836 -0.54189 -0.53093 -0.52141 -0.51417 -0.49632 -0.49238 -0.48321 -0.47615 -0.47061 -0.46030 -0.43938 -0.41915 -0.41219 -0.40795 -0.39892 -0.39740 -0.39225 -0.38500 -0.37200 -0.36821 -0.36577 -0.36198 -0.35688 -0.35202 -0.34808 -0.34189 -0.32462 -0.31427 -0.30353 -0.29188 -0.25179 -0.24767 -0.24389 -0.23291 -0.23125 -0.22227 -0.21898 -0.08752 -0.06176 0.00237 0.00840 0.02154 0.02331 0.03214 0.04179 0.05006 0.06121 0.07353 0.08535 0.08888 0.09585 0.10157 0.10290 0.10574 0.11775 0.11989 0.13638 0.13751 0.15144 0.15812 0.17772 0.18505 0.19340 0.20016 0.20555 0.21458 0.22001 0.22907 0.23417 0.24471 0.25852 0.26614 0.27345 0.28407 0.28764 0.29173 0.30090 0.30481 0.31482 0.33019 0.33258 0.33994 0.34852 0.35817 0.36101 0.36953 0.37561 0.37960 0.39224 0.40676 0.40964 0.42020 0.42657 0.43939 0.44647 0.46270 0.46798 0.49540 0.49879 0.51464 0.52116 0.53178 0.53948 0.54733 0.57433 0.59854 0.63054 0.63821 0.65488 0.67451 0.68649 0.70231 0.72564 0.73279 0.76127 0.77162 0.77886 0.78966 0.79202 0.81658 0.81970 0.82234 0.84238 0.86050 0.86506 0.87765 0.88231 0.90618 0.91980 0.93517 0.95294 0.96663 0.96935 0.98989 0.99287 1.00786 1.00991 1.03810 1.04809 1.05570 1.07288 1.08011 1.08862 1.11062 1.11238 1.13449 1.14269 1.15926 1.17385 1.18027 1.19872 1.26435 1.28856 1.33056 1.35009 1.46080 1.48123 1.53064 1.66860 1.69647 1.73529 1.76632 1.79500 1.87540 2.18345 22.23440 22.39347 22.42336 22.45358 22.50089 22.54640 22.56776 22.59633 22.62965 22.70291 31.44949 31.47591 31.54380 41.45861 41.50867 41.53814 41.56395 52.89223 52.93743 53.05420 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 F F O O O O 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 -0.152201 -0.172629 -0.182048 -0.255386 -0.428638 -0.445301 -0.250560 -0.209980 -0.044717 -0.620035 -0.128163 -0.008540 -0.551038 -0.045848 -0.378806 -0.184019 0.053346 0.096420 0.142881 0.244364 0.215384 0.290705 0.239753 0.291090 0.288914 0.207580 0.221642 0.366277 0.342095 0.360373 0.351444 0.345640 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 F F O O O O N N N C C C C C C C C C C -0.152201 -0.172629 -0.182048 -0.255386 -0.086543 -0.084927 -0.250560 -0.209980 -0.044717 0.077049 0.087221 0.282165 -0.020195 0.243066 0.050416 0.182257 0.053346 0.096420 0.142881 0.244364 0.00000 4.74895653e-01 -7.99005572e-01 1.58707866e+00 1.97856483e+02 8.87733009e+00 1.50126814e+02 -5.68515773e+00 1.85409718e+00 9.02803292e+01 -15.0469 -0.0004 -0.0003 0.0005 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