Gaussian 09 GINC-KIMIK2022 CBGUSER 000283011 EM64L-G09RevD.01 30-Mar-2018 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 285.1572095999998 0 1 AuxInfo=1/0/N:21,19,17,20,15,16,11,14,12,13,9,10,8,18,1,2,3,7,6,5,4/E:(15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1/rA:30FFFOO1NN2C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s7s8;s10;s4s9;s6;s5s9;s11s12;s13s14;s11;s1s2s3s13;s17;s7s19;s4;s6;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17705.inp" -scrdir="/scratch/" chk=000283011.chk nprocshared=4 mem=7GB #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 000283011 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 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 15 16 17 17 19 19 20 21 21 21 18 18 18 12 21 14 8 13 22 10 20 9 10 12 14 11 15 17 15 16 18 16 23 24 19 25 20 26 27 28 29 30 1.3383 1.3427 1.3424 1.3571 1.4501 1.2174 1.4005 1.4019 1.0309 1.3918 1.3242 1.4101 1.4476 1.4389 1.4737 1.4213 1.4064 1.4407 1.3965 1.3496 1.5227 1.4829 1.0899 1.0924 1.3663 1.0905 1.4409 1.089 1.0969 1.1012 1.0908 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 13 10 6 6 9 8 8 12 7 7 8 10 10 15 4 4 9 6 6 16 5 5 9 11 11 12 13 13 14 11 11 19 1 1 1 2 2 3 17 17 20 7 7 19 4 4 4 28 28 29 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 22 22 20 9 10 10 12 14 14 8 11 11 15 17 17 9 15 15 16 18 18 9 16 16 12 23 23 14 24 24 19 25 25 2 3 13 3 13 13 20 26 26 19 27 27 28 29 30 29 30 30 123.0591 120.541 118.5328 120.9253 118.3425 121.2185 117.1069 121.671 116.8486 118.2629 124.7137 118.7252 122.4823 118.7881 119.6767 117.2337 123.0678 128.9702 109.3474 121.675 120.8526 116.0573 123.0892 125.1335 119.2549 115.5865 120.7603 120.3629 118.8599 121.5662 123.7874 114.6182 119.7222 118.4592 121.8186 104.162 104.2667 115.0596 104.3236 113.9542 113.8559 119.2158 121.9082 118.8761 122.9955 117.3497 119.6548 108.6684 111.6864 101.2574 111.481 111.573 111.7232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 12 12 12 13 13 22 22 8 8 22 22 20 20 10 10 6 6 10 10 6 6 9 9 8 8 14 14 8 8 12 12 7 7 8 8 10 10 17 17 10 10 15 15 4 4 9 9 6 6 18 18 6 6 6 16 16 16 5 5 9 9 11 11 25 25 17 17 26 26 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 19 12 12 21 21 21 8 8 8 8 13 13 13 13 10 10 20 20 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 9 15 28 29 30 9 10 9 10 16 18 16 18 8 11 19 27 12 14 12 14 7 11 7 11 4 15 4 15 5 16 5 16 15 17 15 17 12 23 12 23 19 25 19 25 11 23 11 23 14 24 14 24 1 2 3 1 2 3 13 24 13 24 20 26 20 26 7 27 7 27 -14.5215 164.4854 84.8507 -38.5392 -157.5704 0.0891 179.4165 -179.5602 -0.2328 -5.0292 175.3152 174.6116 -5.044 -178.4823 0.7388 0.0409 179.9625 -173.5679 11.0084 7.1356 -168.2881 -1.2713 179.4785 178.0528 -1.1974 170.0821 -8.8169 -14.8222 166.2788 161.6192 -16.535 -13.4127 168.433 177.2684 -1.0845 -3.511 178.136 1.9317 -176.5571 -179.8158 1.6954 0.6632 -179.3346 -177.6292 2.373 -174.6661 3.8451 4.4267 -177.0621 -1.5895 -179.5521 178.0412 0.0787 -177.464 -57.2472 62.2559 2.8888 123.1057 -117.3913 -166.028 12.1095 12.2419 -169.6206 0.0482 -179.9485 -179.954 0.0493 -0.4315 179.6487 179.5654 -0.3545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 55083 LenC2= 9097 LenP2D= 29857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.16D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00111 0.00416 0.01295 0.01485 0.01593 0.01634 0.01674 0.01697 0.01711 0.01800 0.01883 0.01923 0.01993 0.02020 0.02050 0.02121 0.02151 0.02243 0.02372 0.02868 0.03504 0.04135 0.09848 0.10335 0.10620 0.10809 0.13922 0.15605 0.15924 0.15999 0.16002 0.16011 0.16019 0.16070 0.16427 0.21969 0.22767 0.23179 0.23295 0.23647 0.24000 0.24472 0.24683 0.24781 0.24933 0.25005 0.25028 0.25227 0.25722 0.28989 0.32427 0.32539 0.33556 0.34025 0.34067 0.34233 0.34545 0.34762 0.34815 0.34858 0.34957 0.35790 0.37423 0.38083 0.38481 0.38732 0.40239 0.41035 0.42612 0.43726 0.44073 0.44682 0.45185 0.46067 0.47913 0.50587 0.51394 0.54325 0.56641 0.57210 0.58679 0.81255 0.95647 RFO step: Lambda=-2.74410398D-08. 1 2 3 0.00111842 0.00000192 0.00000000 0.00000183 0.00000016 0.00000016 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 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 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 2.64692 2.68778 2.68908 2.62990 2.80145 2.41856 2.61889 2.60493 1.95366 2.60816 2.54762 2.69030 2.72656 2.76276 2.82493 2.71004 2.69515 2.71120 2.64899 2.60168 2.84410 2.77982 2.06784 2.06283 2.64210 2.07006 2.70559 2.06751 2.06945 2.07967 2.09100 2.07989 2.10826 2.11494 1.99188 2.17553 2.05247 2.12935 2.00837 2.14513 2.03316 2.05577 2.19015 2.04371 2.16692 2.07244 2.07512 2.03309 2.17454 2.18866 1.98505 2.10846 2.10998 2.02205 2.15111 2.17407 2.09072 2.01801 2.12880 2.10372 2.05035 2.12784 2.11036 2.04430 2.08443 2.08779 2.11097 1.86889 1.87554 1.96794 1.84025 1.95505 1.94901 2.08711 2.11376 2.08232 2.14235 2.03556 2.10527 1.91515 1.92425 1.81889 1.93856 1.94429 1.91931 -0.89186 2.29807 1.41211 -0.72846 -2.78736 -0.02407 3.09053 -3.12354 -0.00894 -0.03634 3.09446 3.05852 -0.09386 -3.12580 -0.00029 0.00015 3.14075 -3.10905 0.12441 0.06166 -2.98807 0.01415 -3.11227 3.12848 0.00207 3.10909 -0.08402 -0.13234 2.95774 2.95223 -0.15958 -0.08835 3.08302 3.11190 0.00041 -0.04602 3.12568 0.02363 -3.09010 3.13249 0.01877 -0.00040 3.14029 -3.10997 0.03072 3.13921 -0.02944 0.04348 -3.12516 -0.01088 -3.11152 -3.14086 0.04168 2.99144 -1.18211 0.87757 -0.16122 1.94841 -2.27509 -3.00514 0.09697 0.10819 -3.07288 0.00029 -3.14013 -3.14039 0.00237 -0.00016 -3.14072 3.14028 -0.00028 0.00008 -0.00005 -0.00005 -0.00001 -0.00003 -0.00003 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-0.00010 0.00002 -0.00024 -0.00012 -0.00002 -0.00006 0.00004 0.00011 0.00007 0.00017 0.00060 0.00048 0.00046 0.00034 0.00012 0.00012 0.00006 0.00005 -0.00026 0.00020 -0.00026 0.00020 2.64711 2.68770 2.68899 2.62985 2.80136 2.41850 2.61887 2.60497 1.95365 2.60819 2.54757 2.69030 2.72652 2.76270 2.82491 2.71003 2.69513 2.71122 2.64900 2.60167 2.84407 2.77986 2.06784 2.06283 2.64206 2.07006 2.70563 2.06751 2.06945 2.07965 2.09100 2.07991 2.10842 2.11493 1.99189 2.17553 2.05245 2.12935 2.00843 2.14508 2.03317 2.05576 2.19014 2.04369 2.16692 2.07247 2.07514 2.03310 2.17451 2.18866 1.98502 2.10849 2.10997 2.02202 2.15114 2.17406 2.09075 2.01799 2.12874 2.10375 2.05038 2.12783 2.11035 2.04431 2.08443 2.08776 2.11100 1.86887 1.87550 1.96788 1.84028 1.95508 1.94906 2.08710 2.11379 2.08229 2.14237 2.03558 2.10524 1.91512 1.92437 1.81893 1.93833 1.94442 1.91929 -0.89061 2.29918 1.41474 -0.72560 -2.78457 -0.02405 3.09051 -3.12367 -0.00911 -0.03650 3.09443 3.05853 -0.09372 -3.12585 -0.00047 0.00043 3.14059 -3.10878 0.12476 0.06198 -2.98767 0.01397 -3.11232 3.12826 0.00197 3.10864 -0.08433 -0.13288 2.95734 2.95152 -0.16014 -0.08898 3.08254 3.11190 0.00046 -0.04616 3.12559 0.02377 -3.08989 3.13258 0.01891 -0.00042 3.14034 -3.10994 0.03082 3.13942 -0.02928 0.04357 -3.12513 -0.01098 -3.11150 -3.14110 0.04157 2.99142 -1.18218 0.87761 -0.16111 1.94848 -2.27493 -3.00454 0.09745 0.10865 -3.07254 0.00040 -3.14002 -3.14034 0.00243 -0.00042 -3.14052 3.14002 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000011 0.009093 0.001118 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.377426e-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 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 15 16 17 17 19 19 20 21 21 21 18 18 18 12 21 14 8 13 22 10 20 9 10 12 14 11 15 17 15 16 18 16 23 24 19 25 20 26 27 28 29 30 1.4007 1.4223 1.423 1.3917 1.4825 1.2798 1.3859 1.3785 1.0338 1.3802 1.3481 1.4236 1.4428 1.462 1.4949 1.4341 1.4262 1.4347 1.4018 1.3768 1.505 1.471 1.0943 1.0916 1.3981 1.0954 1.4317 1.0941 1.0951 1.1005 1.1065 1.1006 -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 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 12 8 8 13 10 6 6 9 8 8 12 7 7 8 10 10 15 4 4 9 6 6 16 5 5 9 11 11 12 13 13 14 11 11 19 1 1 1 2 2 3 17 17 20 7 7 19 4 4 4 28 28 29 4 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 22 22 20 9 10 10 12 14 14 8 11 11 15 17 17 9 15 15 16 18 18 9 16 16 12 23 23 14 24 24 19 25 25 2 3 13 3 13 13 20 26 26 19 27 27 28 29 30 29 30 30 120.7942 121.1771 114.126 124.6486 117.5977 122.003 115.0711 122.9068 116.4914 117.7868 125.4865 117.0959 124.1556 118.7423 118.8958 116.4877 124.5917 125.4008 113.7351 120.806 120.8927 115.8549 123.2492 124.5652 119.7893 115.6237 121.9711 120.5341 117.4765 121.9165 120.9146 117.1296 119.4291 119.6213 120.9496 107.0798 107.4606 112.7544 105.4385 112.0159 111.6698 119.5823 121.1097 119.308 122.7476 116.6291 120.6233 109.7299 110.2514 104.2148 111.0714 111.3997 109.9681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 12 12 12 13 13 22 22 8 8 22 22 20 20 10 10 6 6 10 10 6 6 9 9 8 8 14 14 8 8 12 12 7 7 8 8 10 10 17 17 10 10 15 15 4 4 9 9 6 6 18 18 6 6 6 16 16 16 5 5 9 9 11 11 25 25 17 17 26 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 19 19 19 12 12 21 21 21 8 8 8 8 13 13 13 13 10 10 20 20 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 15 15 15 15 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 9 15 28 29 30 9 10 9 10 16 18 16 18 8 11 19 27 12 14 12 14 7 11 7 11 4 15 4 15 5 16 5 16 15 17 15 17 12 23 12 23 19 25 19 25 11 23 11 23 14 24 14 24 1 2 3 1 2 3 13 24 13 24 20 26 20 26 7 27 7 -51.0996 131.6696 80.9082 -41.7374 -159.7039 -1.3792 177.0744 -178.9658 -0.5121 -2.0821 177.2997 175.2403 -5.378 -179.0951 -0.0166 0.0087 179.9515 -178.1354 7.1281 3.533 -171.2035 0.8105 -178.3197 179.2486 0.1183 178.1377 -4.8138 -7.5825 169.466 169.1506 -9.1432 -5.0623 176.644 178.2989 0.0237 -2.6368 179.088 1.354 -177.0495 179.4787 1.0752 -0.0228 179.9255 -178.1884 1.7599 179.8634 -1.6865 2.4912 -179.0586 -0.6235 -178.2769 -179.9582 2.3883 171.397 -67.73 50.2811 -9.2374 111.6356 -130.3533 -172.182 5.556 6.199 -176.063 0.0164 -179.9163 -179.9312 0.136 -0.0092 -179.9497 179.9248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.1572095999998 AuxInfo=1/0/N:21,19,17,20,15,16,11,14,12,13,9,10,8,18,1,2,3,7,6,5,4/E:(15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1/rA:30FFFOO1NN2C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s7s8;s10;s4s9;s6;s5s9;s11s12;s13s14;s11;s1s2s3s13;s17;s7s19;s4;s6;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.114990 0.000000 2.116267 2.120498 0.000000 7.357460 7.352530 7.559063 0.000000 5.017431 5.789256 5.637969 3.076957 0.000000 3.664041 2.936187 2.973793 4.944918 4.044956 0.000000 6.277858 5.019550 5.060958 5.550886 6.010820 2.754927 0.000000 4.843653 4.241044 4.317463 3.727148 3.599657 1.400547 2.443187 0.000000 5.125388 4.985189 5.070835 2.523545 2.391372 2.448906 3.744229 1.410105 0.000000 6.084820 5.153379 5.231639 4.161336 4.838470 2.429967 1.391757 1.447614 2.495497 0.000000 7.306281 6.485245 6.584499 3.572480 5.124080 3.726394 2.466135 2.469299 2.872921 1.421324 0.000000 6.544581 6.328237 6.477493 1.357065 3.010230 3.728248 4.215652 2.427268 1.438916 2.824841 2.436604 0.000000 2.415773 2.404444 2.402877 5.268276 3.545922 1.401854 4.155444 2.433538 2.843769 3.730490 4.901316 4.275284 0.000000 4.311016 4.756519 4.711061 3.149050 1.217399 2.845667 4.907918 2.475496 1.473673 3.815714 4.331830 2.580180 2.473030 0.000000 7.486233 6.966957 7.103889 2.246640 4.363531 4.215156 3.734433 2.816194 2.476054 2.444898 1.406406 1.396461 5.104377 3.839998 0.000000 2.828159 3.487947 3.452055 4.573489 2.333551 2.393180 5.014648 2.808010 2.501638 4.251708 5.143868 3.859148 1.349649 1.482886 4.973883 0.000000 8.526574 7.513690 7.597481 4.744801 6.541417 4.872929 2.830169 3.770300 4.312069 2.443350 1.440709 3.774166 6.156591 5.765961 2.502950 6.526960 0.000000 1.338337 1.342662 1.342375 6.774436 4.849807 2.481734 4.977550 3.789059 4.360841 4.904178 6.200570 5.785748 1.522666 3.897524 6.553662 2.526651 7.343019 0.000000 8.642027 7.403253 7.459874 5.963863 7.415496 5.013409 2.430639 4.217022 5.099591 2.769673 2.427851 4.863638 6.394839 6.505641 3.730667 7.016850 1.366337 7.369033 0.000000 7.569407 6.212129 6.247085 6.270243 7.143673 4.079051 1.324206 3.647644 4.826215 2.332462 2.783961 5.006378 5.479265 6.097543 4.188050 6.315327 2.421799 6.254431 1.440934 0.000000 7.111762 7.395269 7.709036 1.450146 2.584909 5.401478 6.560798 4.431234 3.068799 5.196430 4.856617 2.468114 5.359710 3.046444 3.621515 4.390390 6.108494 6.780847 7.269465 7.427798 0.000000 3.967014 2.806027 2.815744 5.804799 5.066249 1.030866 2.343560 2.098449 3.367952 2.581129 3.995864 4.523597 2.124438 3.873045 4.768486 3.323990 4.907772 2.646850 4.761893 3.607907 6.363204 0.000000 8.530088 8.032293 8.188892 2.395525 5.047560 5.304348 4.629267 3.905499 3.452156 3.436355 2.171480 2.146410 6.166605 4.712202 1.089856 5.948193 2.756536 7.628659 4.110919 4.862776 3.821479 5.842791 0.000000 2.570235 3.817576 3.756291 5.226543 2.543070 3.408685 6.087265 3.898286 3.460801 5.343285 6.201174 4.718749 2.157475 2.177587 5.929676 1.092397 7.598564 2.812590 8.108951 7.394719 4.767110 4.265441 6.852024 0.000000 9.468098 8.525500 8.618020 4.839586 7.029458 5.844665 3.920566 4.645332 4.949571 3.428642 2.182250 4.126508 7.071244 6.393141 2.736951 7.309577 1.090507 8.324954 2.151100 3.430003 6.258267 5.956007 2.540382 8.353272 0.000000 9.656906 8.343645 8.391464 6.888829 8.476917 6.057575 3.389075 5.304025 6.175094 3.856914 3.433455 5.860812 7.448555 7.587283 4.645429 8.100686 2.150715 8.365099 1.088957 2.185777 8.231566 5.731662 4.856186 9.192909 2.516867 0.000000 7.937843 6.434101 6.443273 7.349721 8.062961 4.683806 2.071526 4.513694 5.783182 3.321258 3.880804 6.069603 6.048681 6.975038 5.284502 7.026565 3.410198 6.600579 2.200770 1.096864 8.475887 4.008820 5.947282 8.078665 4.336597 2.509515 0.000000 6.958836 7.528478 7.586902 2.082764 2.049752 5.559488 6.945301 4.701046 3.291494 5.595734 5.357946 2.938615 5.353326 2.895683 4.168546 4.238288 6.648065 6.742205 7.782480 7.873831 1.101212 6.559434 4.424627 4.470145 6.832006 8.764153 8.907348 0.000000 6.420086 6.645735 7.191316 2.112273 2.506285 4.969546 6.376625 4.176329 2.907051 5.086233 4.975439 2.691421 4.807979 2.742538 3.920069 3.859081 6.288240 6.142842 7.337597 7.336057 1.090763 5.932211 4.305159 4.190259 6.570810 8.336372 8.335254 1.811670 0.000000 8.139749 8.380790 8.784970 1.981959 3.629452 6.414734 7.372054 5.383329 4.069389 6.000856 5.472376 3.239867 6.418972 4.141031 4.145916 5.461004 6.591871 7.828002 7.826887 8.134868 1.097263 7.349640 4.073303 5.793697 6.580451 8.723003 9.201952 1.818026 1.810999 0.000000 0.4039509 0.2431666 0.1577356 -14.08131 -14.02252 -10.17422 -10.00119 -9.99570 -9.99098 -9.99022 -9.96191 -9.95438 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13095 0.86126 1.03053 0.88905 1.18986 1.34368 1.41404 0.33627 0.43017 0.49165 1.13096 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-59.4189 -6.1734 16.1879 -76.1484 -77.9215 -1200.5169 -852.7516 -556.2306 -5.0214 -18.7912 -28.7801 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 0 285.1572095999998 AuxInfo=1/0/N:21,19,17,20,15,16,11,14,12,13,9,10,8,18,1,2,3,7,6,5,4/E:(15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1/rA:30FFFOO1NN2C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s7s8;s10;s4s9;s6;s5s9;s11s12;s13s14;s11;s1s2s3s13;s17;s7s19;s4;s6;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270495 0.000000 2.276614 2.263949 0.000000 7.388111 7.420110 7.544508 0.000000 5.020367 5.777326 5.854135 3.006043 0.000000 3.658872 3.000648 2.848949 4.979442 4.135723 0.000000 6.153100 4.994711 4.669409 5.626735 6.086496 2.658913 0.000000 4.825046 4.272840 4.184409 3.772038 3.691317 1.385854 2.408467 0.000000 5.128244 5.002654 5.044199 2.536036 2.458378 2.457348 3.737468 1.423646 0.000000 6.037328 5.177936 4.978900 4.247179 4.947097 2.386829 1.380178 1.442833 2.518014 0.000000 7.286133 6.526584 6.360982 3.681334 5.248125 3.702556 2.486771 2.475555 2.906542 1.434090 0.000000 6.583383 6.387009 6.435852 1.391683 3.074328 3.750286 4.240223 2.453775 1.461988 2.862342 2.473107 0.000000 2.420288 2.427547 2.423158 5.304059 3.634133 1.378468 4.032479 2.408047 2.854228 3.677806 4.877757 4.310624 0.000000 4.280242 4.716954 4.798437 3.140919 1.279847 2.862986 4.897805 2.499143 1.494888 3.849441 4.390276 2.628597 2.490127 0.000000 7.487575 7.009319 6.956896 2.339284 4.452269 4.201270 3.756835 2.817721 2.490289 2.463203 1.426213 1.401787 5.099463 3.886040 0.000000 2.812020 3.461937 3.578313 4.586688 2.381717 2.396749 4.943396 2.803105 2.510088 4.238597 5.157922 3.899694 1.376750 1.471017 4.991834 0.000000 8.473004 7.531098 7.294188 4.870811 6.670582 4.824904 2.852404 3.762781 4.339392 2.439325 1.434705 3.809982 6.104898 5.819424 2.532945 6.524392 0.000000 1.400690 1.422312 1.422999 6.802106 4.915442 2.444334 4.809378 3.744763 4.354523 4.819519 6.144790 5.805903 1.505032 3.894182 6.526437 2.536277 7.248776 0.000000 8.543524 7.388880 7.067200 6.105177 7.549289 4.942459 2.440407 4.204696 5.129520 2.762073 2.446298 4.917272 6.308883 6.550899 3.783159 6.991866 1.398141 7.225768 0.000000 7.454493 6.195999 5.828197 6.387309 7.259345 4.006708 1.348144 3.637572 4.848998 2.333740 2.809890 5.055204 5.378694 6.123791 4.232056 6.273241 2.445630 6.094895 1.431736 0.000000 7.415908 7.497931 7.968409 1.482464 2.863084 5.523120 6.555190 4.507994 3.181385 5.215346 4.835870 2.499387 5.581278 3.300670 3.579342 4.663674 6.056538 7.002427 7.239471 7.417462 0.000000 4.033623 2.988101 2.659339 5.802780 5.162563 1.033831 2.141969 2.039767 3.345758 2.446968 3.877583 4.492970 2.142298 3.891714 4.679015 3.356678 4.751942 2.672448 4.573807 3.425209 6.429711 0.000000 8.540081 8.080617 8.045360 2.485594 5.124635 5.295242 4.668407 3.911282 3.465286 3.461880 2.194820 2.139587 6.168514 4.758646 1.094252 5.971366 2.806892 7.609238 4.190216 4.926296 3.723881 5.755896 0.000000 2.485641 3.719533 3.900533 5.285071 2.610298 3.389498 5.995586 3.894663 3.494703 5.329234 6.230757 4.798958 2.152036 2.195440 5.981049 1.091602 7.607452 2.781838 8.079868 7.333236 5.154713 4.276855 6.915589 0.000000 9.444169 8.559644 8.343433 5.005392 7.193662 5.818383 3.947821 4.660319 5.006151 3.441081 2.193611 4.189292 7.049715 6.483538 2.794838 7.341995 1.095428 8.258219 2.174874 3.448509 6.217129 5.816271 2.624325 8.407000 0.000000 9.555775 8.330531 7.979879 7.037426 8.619634 5.991813 3.410392 5.297273 6.209767 3.855043 3.449650 5.916103 7.364823 7.639325 4.698339 8.080105 2.175432 8.219259 1.094078 2.186418 8.189239 5.549887 4.937344 9.166744 2.526791 0.000000 7.778139 6.384961 5.955100 7.458807 8.160388 4.592238 2.083315 4.490954 5.791855 3.315344 3.904843 6.111127 5.915905 6.978964 5.326064 6.955353 3.440849 6.397474 2.201472 1.095107 8.457620 3.817923 6.013038 7.975883 4.361377 2.525156 0.000000 6.771088 7.135126 7.566800 2.123761 2.037646 5.393306 6.836918 4.580913 3.186770 5.537278 5.394469 2.949174 5.188800 2.797269 4.238733 4.082764 6.717199 6.542618 7.821001 7.834790 1.100515 6.376060 4.553706 4.387180 6.992233 8.824481 8.837697 0.000000 7.344351 7.135774 7.883689 2.134867 3.368465 5.362563 6.318201 4.397489 3.252031 5.051263 4.742338 2.701952 5.483105 3.514568 3.639893 4.710599 5.922809 6.846476 7.030214 7.165233 1.106511 6.212474 3.851307 5.252538 6.131922 7.969599 8.171353 1.819650 0.000000 8.468945 8.594025 9.048306 2.051930 3.745529 6.593332 7.469442 5.523523 4.208062 6.110729 5.544650 3.322253 6.670109 4.339457 4.188172 5.719350 6.642294 8.092813 7.909635 8.235649 1.100632 7.483809 4.054344 6.150728 6.635475 8.794792 9.299703 1.818361 1.807636 0.000000 0.3884685 0.2473548 0.1577217 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= 222 222 222 222 222 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 55083 LenC2= 9086 LenP2D= 29773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.11D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1096.74016030702 -1096.72857053332 0.011589773705 -1096.64759311285 0.080977420464 -1096.44715073324 0.200442379616 -1097.06576577834 -0.618615045103 -1097.05829894123 0.007466837108 -1097.07307320819 -0.014774266961 -1097.07497506758 -0.001901859392 -1097.07508963406 -0.000114566472 -1097.07513990414 -0.000050270084 -1097.07515085238 -0.000010948236 -1097.07515492783 -0.000004075458 -1097.07532550601 -0.000170578174 -1097.07532542356 0.000000082448 -1097.07532578522 -0.000000361660 -1097.07532602739 -0.000000242166 -1097.07532608272 -0.000000055329 -1097.07532608563 -0.000000002917 -1097.07532608593 -0.000000000302 -1097.07532608598 -0.000000000043 -1097.07532608598 -0.000000000006 -1097.07532609 21 1.093396159837e+03 -5.889667492497e+03 2.040951298331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.50871421e+00 -6.25225549e-01 3.89338430e-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 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.043285014 0.054790376 0.003287085 -0.015243902 -0.038465718 0.061258658 -0.001954694 -0.041101514 -0.062187833 -0.000218415 0.013411006 -0.002828431 0.004574555 0.078143563 -0.028424333 0.009092121 0.007271966 -0.000481844 0.020630462 0.014872547 0.001676041 0.002724455 -0.023506891 0.000502765 0.000269544 0.001462341 0.002933842 0.011482271 -0.010176841 0.000302716 -0.009423623 -0.003128236 -0.001784377 -0.015582952 -0.009374427 -0.003490559 -0.003988903 -0.026561156 0.001907208 0.014675396 -0.071473998 0.018867314 -0.000702691 -0.007799653 -0.002023458 -0.003942481 0.022300353 0.001128127 -0.000558404 0.021387775 0.001164046 -0.032509169 0.024942485 -0.003738571 0.006252813 -0.022053431 -0.000845179 -0.014828097 -0.010893401 -0.001164858 -0.011086557 0.018435165 -0.004178431 -0.008072000 0.002266547 -0.000187948 -0.001031988 0.002619893 0.001149308 0.002273207 -0.003639810 -0.000674287 -0.003440968 0.000803880 0.000057309 -0.002845737 -0.002203648 -0.000283520 0.000686355 0.000558461 0.000052599 0.001361913 0.001845688 0.007275545 0.005401917 -0.000416532 0.005626088 0.002720558 0.005683210 0.005104977 0.078143563 0.019962138 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1097.10803417523 -1097.10818422997 -0.000150054741 -1097.10818359031 0.000000639659 -1097.10818473816 -0.000001147848 -1097.10842357431 -0.000238836151 -1097.10842091370 0.000002660612 -1097.10842422642 -0.000003312723 -1097.10842419330 0.000000033127 -1097.10842427414 -0.000000080847 -1097.10842427451 -0.000000000367 -1097.10842427462 -0.000000000114 -1097.10842427464 -0.000000000010 -1097.10842427 12 1.092203992548e+03 -5.858107716228e+03 2.025981278617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 939524096 MDV= 598572128 LenX= 598572128 LenY= 598519703 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.329315 -24.322706 -24.320255 -18.793026 -18.742177 -14.084001 -14.033012 -10.177772 -10.006539 -9.995823 -9.993079 -9.992405 -9.970950 -9.964177 -9.953120 -9.952166 -9.947741 -9.942304 -9.937585 -9.937425 -9.923932 -1.210343 -1.137269 -1.127522 -0.970222 -0.946030 -0.933776 -0.895555 -0.801700 -0.775680 -0.753070 -0.726913 -0.705468 -0.676240 -0.643776 -0.626015 -0.608527 -0.589896 -0.574362 -0.557120 -0.541241 -0.535867 -0.530021 -0.504605 -0.491388 -0.480137 -0.455989 -0.450532 -0.435386 -0.429754 -0.422591 -0.409561 -0.408641 -0.404818 -0.402464 -0.391672 -0.388330 -0.385960 -0.379231 -0.374200 -0.372615 -0.367018 -0.362909 -0.352289 -0.348708 -0.342755 -0.329303 -0.301871 -0.296448 -0.258797 -0.254715 -0.246165 -0.231017 -0.202844 -0.202322 -0.112418 -0.106857 -0.075625 -0.040155 -0.013816 0.004613 0.025159 0.033028 0.047016 0.070780 0.073718 0.088558 0.098092 0.103903 0.112221 0.115499 0.121993 0.128606 0.138805 0.150138 0.155177 0.160594 0.168118 0.180295 0.183723 0.189877 0.202343 0.204674 0.214607 0.218651 0.222465 0.238454 0.242171 0.245733 0.248164 0.257330 0.267971 0.272145 0.278652 0.283196 0.293602 0.298223 0.300660 0.310905 0.318636 0.321134 0.333981 0.341478 0.342188 0.346889 0.351025 0.356724 0.365990 0.370427 0.378322 0.382147 0.391098 0.399279 0.402679 0.413968 0.424127 0.429090 0.439954 0.448591 0.465455 0.471351 0.490693 0.501364 0.515937 0.530542 0.550840 0.557147 0.571525 0.582494 0.592620 0.600379 0.606415 0.635454 0.662783 0.670187 0.675248 0.700418 0.706533 0.718578 0.733658 0.753121 0.762128 0.770258 0.773882 0.809040 0.818581 0.829467 0.849213 0.867632 0.875590 0.888638 0.903925 0.909320 0.923612 0.932419 0.952203 0.955466 0.985537 0.987921 0.999569 1.016049 1.024793 1.053553 1.067763 1.076756 1.088817 1.107281 1.110517 1.116477 1.131602 1.138030 1.158285 1.167603 1.186365 1.212063 1.227915 1.259928 1.335901 1.372068 1.385242 1.453791 1.503035 1.689431 1.757312 1.766605 1.858027 2.185283 22.206146 22.356704 22.431627 22.462089 22.517634 22.521294 22.542463 22.578272 22.599402 22.659050 22.693651 22.702426 22.726788 22.770456 31.471449 31.525614 41.544444 41.576352 52.880164 52.915631 53.045529 37.166344 37.166879 37.166925 29.116803 29.117263 22.043496 22.045720 15.964725 15.953895 15.956097 15.956280 15.952598 15.951558 15.955446 15.952942 15.953084 15.954455 15.955211 15.952546 15.958206 15.952662 3.295051 3.859145 3.881009 2.510423 2.010151 2.481920 1.863303 1.673966 1.737167 1.779676 1.744787 1.765281 2.201181 1.646896 1.625917 2.189144 1.663065 1.788053 1.714233 2.273365 2.698571 1.992245 1.675571 1.442065 1.658589 1.532666 1.638097 1.643537 1.251433 1.486319 2.762199 2.875690 1.598707 1.746709 1.603175 1.717864 1.566228 3.013057 2.468591 2.379054 1.837732 3.505178 1.765566 1.863091 1.866947 1.361856 1.309545 1.683557 1.461263 1.823893 1.860922 1.940395 2.387254 1.787561 1.594688 2.010919 1.668022 1.748954 1.884645 3.167330 4.125640 2.320333 2.137311 1.916087 2.592455 1.317915 1.441646 1.387661 1.550660 1.462745 1.756356 1.437323 1.844301 2.230883 1.506202 1.732897 1.463272 1.745328 1.419317 1.394577 1.590008 1.567210 1.259248 1.296166 1.584360 1.399286 1.857115 1.393444 1.506251 1.686447 2.071833 1.924036 1.651723 1.710216 2.070975 1.537396 1.705019 1.655150 1.508793 1.859781 1.863202 2.100644 2.036422 1.996140 2.068396 1.678828 2.171328 1.929192 1.637089 1.785244 2.052064 2.027897 2.598665 2.260150 2.122733 1.746808 2.239551 1.892536 1.611115 1.881180 2.005233 2.489777 2.902288 2.535310 2.534589 2.068255 2.258258 1.987978 2.578456 3.023310 2.919101 2.674805 2.528108 2.255655 2.631359 2.374206 2.397463 2.623505 2.885266 3.154246 2.495052 2.592907 2.434259 2.529734 2.529253 2.673997 2.561740 3.235577 2.860663 2.803924 2.876881 3.012940 2.879182 3.164517 2.822092 2.941169 2.879688 2.894240 2.937621 2.916227 2.873773 2.982122 3.177944 3.073357 2.837890 2.831827 3.243636 2.713940 2.998462 3.092395 2.811296 3.153187 2.872414 2.845570 2.883961 2.987156 2.853500 2.959166 3.243080 3.639102 4.114016 5.203392 5.804137 5.876134 6.343582 6.481045 57.408800 57.402019 57.408450 57.399685 57.402667 57.392996 57.401736 57.409981 57.408896 57.404372 57.392217 57.386418 57.400502 57.383207 80.072899 80.068421 105.843195 105.842085 135.442629 135.437046 135.431302 1.092203992548D+03 PT5467.400S 2018-03-30T17:57:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 F F F O O N N C C C C C C C C C C C C C C H H H H H H H H H -0.117481 -0.126828 -0.126375 -0.240219 -0.221896 -0.438762 -0.030509 0.222557 0.048778 -0.229519 0.569380 0.194334 0.233043 0.174739 -0.666588 -0.438571 -0.334920 0.234641 -0.176594 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 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AuxInfo=1/0/N:21,19,17,20,15,16,11,14,12,13,9,10,8,18,1,2,3,7,6,5,4/E:(15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1/rA:30FFFOO1NN2C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s7s8;s10;s4s9;s6;s5s9;s11s12;s13s14;s11;s1s2s3s13;s17;s7s19;s4;s6;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000283011 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H9F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.1572095999998 0 1 AuxInfo=1/0/N:21,19,17,20,15,16,11,14,12,13,9,10,8,18,1,2,3,7,6,5,4/E:(15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1/rA:30FFFOO1NN2C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s7s8;s10;s4s9;s6;s5s9;s11s12;s13s14;s11;s1s2s3s13;s17;s7s19;s4;s6;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18638.inp" -scrdir="/scratch/" chk=000283011-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 000283011 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 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000311 0.000064 0.143650 0.031476 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.793881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1642.8139781331 228 540 228 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 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 0 285.1572095999998 AuxInfo=1/0/N:21,19,17,20,15,16,11,14,12,13,9,10,8,18,1,2,3,7,6,5,4/E:(15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1/rA:30FFFOO1NN2C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s7s8;s10;s4s9;s6;s5s9;s11s12;s13s14;s11;s1s2s3s13;s17;s7s19;s4;s6;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270494 0.000000 2.276613 2.263949 0.000000 7.388110 7.420110 7.544508 0.000000 5.020367 5.777326 5.854136 3.006044 0.000000 3.658872 3.000649 2.848950 4.979442 4.135723 0.000000 6.153099 4.994711 4.669408 5.626735 6.086496 2.658912 0.000000 4.825046 4.272841 4.184410 3.772038 3.691317 1.385854 2.408467 0.000000 5.128244 5.002654 5.044199 2.536036 2.458379 2.457348 3.737467 1.423646 0.000000 6.037328 5.177935 4.978900 4.247179 4.947097 2.386828 1.380178 1.442832 2.518014 0.000000 7.286132 6.526584 6.360981 3.681334 5.248125 3.702556 2.486771 2.475554 2.906541 1.434090 0.000000 6.583383 6.387009 6.435852 1.391683 3.074329 3.750287 4.240223 2.453775 1.461989 2.862343 2.473106 0.000000 2.420287 2.427546 2.423158 5.304060 3.634133 1.378468 4.032479 2.408047 2.854228 3.677806 4.877757 4.310624 0.000000 4.280242 4.716953 4.798437 3.140918 1.279848 2.862986 4.897805 2.499143 1.494889 3.849440 4.390275 2.628597 2.490127 0.000000 7.487575 7.009319 6.956897 2.339284 4.452270 4.201270 3.756835 2.817721 2.490289 2.463203 1.426212 1.401787 5.099464 3.886041 0.000000 2.812019 3.461937 3.578313 4.586689 2.381717 2.396749 4.943397 2.803106 2.510089 4.238598 5.157922 3.899695 1.376751 1.471018 4.991834 0.000000 8.473004 7.531099 7.294188 4.870812 6.670583 4.824905 2.852404 3.762781 4.339392 2.439325 1.434705 3.809982 6.104899 5.819424 2.532945 6.524393 0.000000 1.400690 1.422312 1.422999 6.802106 4.915442 2.444334 4.809377 3.744763 4.354522 4.819519 6.144790 5.805903 1.505032 3.894182 6.526437 2.536278 7.248776 0.000000 8.543523 7.388880 7.067200 6.105177 7.549290 4.942458 2.440407 4.204695 5.129519 2.762073 2.446299 4.917272 6.308883 6.550899 3.783159 6.991866 1.398141 7.225767 0.000000 7.454493 6.195999 5.828196 6.387310 7.259345 4.006708 1.348144 3.637571 4.848997 2.333740 2.809891 5.055205 5.378695 6.123791 4.232056 6.273241 2.445630 6.094894 1.431736 0.000000 7.415908 7.497931 7.968410 1.482464 2.863085 5.523121 6.555190 4.507995 3.181386 5.215346 4.835870 2.499387 5.581279 3.300671 3.579343 4.663675 6.056538 7.002427 7.239472 7.417463 0.000000 4.033623 2.988101 2.659339 5.802780 5.162564 1.033832 2.141968 2.039767 3.345758 2.446967 3.877583 4.492970 2.142299 3.891714 4.679015 3.356679 4.751942 2.672448 4.573807 3.425208 6.429712 0.000000 8.540082 8.080617 8.045360 2.485595 5.124636 5.295242 4.668407 3.911282 3.465286 3.461880 2.194819 2.139588 6.168515 4.758646 1.094252 5.971367 2.806892 7.609238 4.190216 4.926296 3.723881 5.755896 0.000000 2.485641 3.719532 3.900533 5.285071 2.610298 3.389497 5.995585 3.894663 3.494703 5.329234 6.230756 4.798958 2.152036 2.195441 5.981049 1.091601 7.607453 2.781838 8.079868 7.333236 5.154714 4.276855 6.915590 0.000000 9.444170 8.559645 8.343433 5.005393 7.193664 5.818383 3.947822 4.660319 5.006151 3.441082 2.193612 4.189293 7.049716 6.483538 2.794838 7.341996 1.095428 8.258219 2.174874 3.448510 6.217130 5.816271 2.624325 8.407001 0.000000 9.555774 8.330532 7.979879 7.037427 8.619635 5.991813 3.410393 5.297273 6.209767 3.855044 3.449651 5.916103 7.364823 7.639325 4.698340 8.080106 2.175432 8.219259 1.094079 2.186418 8.189240 5.549886 4.937344 9.166744 2.526791 0.000000 7.778138 6.384962 5.955100 7.458807 8.160389 4.592238 2.083316 4.490954 5.791855 3.315344 3.904844 6.111127 5.915906 6.978964 5.326064 6.955354 3.440849 6.397474 2.201472 1.095107 8.457621 3.817923 6.013038 7.975883 4.361377 2.525156 0.000000 6.771088 7.135125 7.566800 2.123761 2.037646 5.393305 6.836917 4.580912 3.186770 5.537278 5.394468 2.949173 5.188800 2.797268 4.238733 4.082764 6.717199 6.542618 7.821000 7.834789 1.100515 6.376059 4.553705 4.387180 6.992233 8.824480 8.837696 0.000000 7.344351 7.135774 7.883689 2.134867 3.368466 5.362562 6.318201 4.397489 3.252031 5.051263 4.742337 2.701952 5.483105 3.514568 3.639893 4.710599 5.922809 6.846476 7.030213 7.165232 1.106511 6.212474 3.851307 5.252538 6.131923 7.969599 8.171353 1.819650 0.000000 8.468945 8.594025 9.048306 2.051929 3.745529 6.593332 7.469442 5.523523 4.208062 6.110729 5.544650 3.322252 6.670109 4.339457 4.188173 5.719349 6.642294 8.092813 7.909635 8.235649 1.100631 7.483809 4.054344 6.150728 6.635476 8.794792 9.299704 1.818360 1.807635 0.000000 C14H9F3N2O2 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 0 285.1572095999998 AuxInfo=1/0/N:21,19,17,20,15,16,11,14,12,13,9,10,8,18,1,2,3,7,6,5,4/E:(15,16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.2,20.1/rA:30FFFOO1NN2C3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;;;s6;s8;s7s8;s10;s4s9;s6;s5s9;s11s12;s13s14;s11;s1s2s3s13;s17;s7s19;s4;s6;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3884684 0.2473548 0.1577217 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= 55083 LenC2= 9086 LenP2D= 29773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.11D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 221 221 221 221 221 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1096.76337611367 -1096.66248574075 0.100890372918 -1096.67034445750 -0.007858716745 -1094.23083366044 2.439510797058 -1096.93110491122 -2.700271250786 -1097.01310078473 -0.081995873508 -1097.09943440833 -0.086333623600 -1097.10625244911 -0.006818040782 -1097.10818630797 -0.001933858860 -1097.10837348544 -0.000187177463 -1097.10844182452 -0.000068339085 -1097.10844460921 -0.000002784690 -1097.10842359764 0.000021011568 -1097.10842191346 0.000001684178 -1097.10842407154 -0.000002158074 -1097.10842409414 -0.000000022600 -1097.10842415917 -0.000000065029 -1097.10842416408 -0.000000004911 -1097.10842416483 -0.000000000749 -1097.10842416484 -0.000000000009 -1097.10842416480 0.000000000041 -1097.10842416 21 1.092203784699e+03 -5.858106933947e+03 2.025980746950e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788176. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.23D-14 1.08D-09 XBig12= 1.04D+03 1.88D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.23D-14 1.08D-09 XBig12= 3.98D+02 3.97D+00. 90 vectors produced by pass 2 Test12= 1.23D-14 1.08D-09 XBig12= 1.91D+00 1.00D-01. 90 vectors produced by pass 3 Test12= 1.23D-14 1.08D-09 XBig12= 1.25D-03 2.77D-03. 82 vectors produced by pass 4 Test12= 1.23D-14 1.08D-09 XBig12= 4.57D-07 4.44D-05. 20 vectors produced by pass 5 Test12= 1.23D-14 1.08D-09 XBig12= 3.71D-11 5.06D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.08D-09 XBig12= 7.29D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 9.95D-14 Solved reduced A of dimension 465 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.922 26.209 263.614 -0.753 -3.266 80.301 435.594 50.907 658.819 3.148 -34.516 133.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2379.800S 2018-03-30T18:07:49.000+02:00 -24.32932 -24.32270 -24.32025 -18.79304 -18.74218 -14.08400 -14.03302 -10.17777 -10.00653 -9.99583 -9.99310 -9.99242 -9.97096 -9.96418 -9.95313 -9.95219 -9.94774 -9.94231 -9.93758 -9.93743 -9.92395 -1.21034 -1.13727 -1.12752 -0.97023 -0.94603 -0.93378 -0.89556 -0.80170 -0.77568 -0.75307 -0.72692 -0.70547 -0.67624 -0.64378 -0.62602 -0.60853 -0.58990 -0.57436 -0.55712 -0.54124 -0.53587 -0.53002 -0.50461 -0.49139 -0.48014 -0.45599 -0.45053 -0.43539 -0.42976 -0.42260 -0.40956 -0.40864 -0.40482 -0.40247 -0.39167 -0.38833 -0.38596 -0.37923 -0.37420 -0.37262 -0.36702 -0.36291 -0.35229 -0.34871 -0.34276 -0.32931 -0.30187 -0.29645 -0.25880 -0.25472 -0.24617 -0.23102 -0.20285 -0.20232 -0.11242 -0.10686 -0.07563 -0.04017 -0.01382 0.00462 0.02516 0.03302 0.04700 0.07077 0.07371 0.08855 0.09807 0.10389 0.11221 0.11548 0.12198 0.12859 0.13878 0.15013 0.15513 0.16058 0.16810 0.18028 0.18370 0.18987 0.20231 0.20465 0.21457 0.21860 0.22241 0.23842 0.24216 0.24572 0.24813 0.25730 0.26793 0.27212 0.27862 0.28316 0.29358 0.29821 0.30065 0.31088 0.31860 0.32114 0.33395 0.34147 0.34217 0.34685 0.35100 0.35670 0.36597 0.37041 0.37831 0.38210 0.39107 0.39927 0.40267 0.41394 0.42413 0.42909 0.43993 0.44857 0.46544 0.47131 0.49070 0.50136 0.51594 0.53054 0.55083 0.55716 0.57152 0.58251 0.59263 0.60039 0.60640 0.63546 0.66278 0.67017 0.67523 0.70043 0.70653 0.71860 0.73366 0.75312 0.76215 0.77026 0.77387 0.80905 0.81857 0.82946 0.84919 0.86763 0.87558 0.88863 0.90392 0.90933 0.92360 0.93243 0.95219 0.95547 0.98551 0.98791 0.99953 1.01602 1.02478 1.05351 1.06774 1.07671 1.08879 1.10725 1.11053 1.11645 1.13160 1.13801 1.15826 1.16758 1.18633 1.21206 1.22790 1.25990 1.33589 1.37205 1.38519 1.45378 1.50302 1.68945 1.75730 1.76659 1.85802 2.18528 22.20614 22.35670 22.43162 22.46209 22.51763 22.52129 22.54246 22.57826 22.59939 22.65904 22.69365 22.70242 22.72677 22.77044 31.47145 31.52560 41.54443 41.57634 52.88016 52.91563 53.04553 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 F F F O O N N C C C C C C C C C C C C C C H H H H H H H H H -0.136307 -0.151838 -0.156149 -0.273373 -0.267108 -0.415276 -0.061749 0.185978 0.110688 -0.213349 0.569716 0.187794 0.256987 0.179321 -0.641645 -0.421190 -0.339007 0.248377 -0.170423 -0.375147 -0.527163 0.377303 0.265657 0.285386 0.257844 0.235952 0.252992 0.297594 0.205544 0.232591 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F O O N N C C C C C C C C C C C C C C -0.136307 -0.151838 -0.156149 -0.273373 -0.267108 -0.037973 -0.061749 0.185978 0.110688 -0.213349 0.569716 0.187794 0.256987 0.179321 -0.375988 -0.135804 -0.081163 0.248377 0.065529 -0.122154 0.208566 0.00000 -1.70175575e+00 -1.28096236e+00 7.04978263e-01 2.23921805e+02 2.62085582e+01 2.63613513e+02 -7.53219390e-01 -3.26623377e+00 8.03007809e+01 -1.7921 -0.0003 0.0004 0.0007 3.4194 6.2562 9.6417 28.4759 66.5430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4692 28.4559 66.5306 84.9996 98.2881 102.2801 134.9468 159.5804 200.5133 212.7398 230.4583 247.8441 268.1598 293.0896 319.8399 337.4638 350.3990 374.7350 418.7999 451.9170 456.3715 466.6387 484.6365 536.7416 546.1930 581.4318 615.9217 620.7971 641.5952 646.8928 654.6622 673.8657 679.7935 760.4869 802.6536 805.6127 814.6850 815.9080 877.5590 881.9119 888.0922 924.2149 939.7637 957.0273 983.2566 991.9185 1029.2892 1046.5166 1054.1319 1078.1527 1106.8893 1121.6950 1140.2837 1158.0906 1183.7322 1222.9707 1234.8040 1266.5130 1279.7286 1314.2187 1351.9045 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2.0359 1.0103 1.6203 1.6969 1.0552 2.1165 1.6366 1.4668 1.0822 0.7116 1.3997 0.6529 0.8950 2.6222 0.7382 0.7661 3.5446 0.7568 4.7688 5.8448 0.7994 2.1775 1.9274 5.6962 2.1876 0.9071 1.4801 1.5023 1.3793 1.2551 1.7815 2.1974 2.9091 2.8870 2.3205 3.1431 2.8481 2.8680 2.1168 2.7293 1.8858 2.4669 6.9738 1.4307 7.8006 6.4984 12.7047 9.1739 8.8798 13.7464 5.3943 6.2071 6.3682 6.3140 6.3712 6.4282 6.5250 6.5915 7.2377 0.1607 2.9393 1.1268 2.0231 0.3443 0.5903 7.7872 3.8880 5.4619 5.5238 9.1608 1.4491 3.8197 0.3266 6.4218 2.0655 2.6882 3.1541 4.7440 1.7175 1.4298 6.4872 20.7899 5.8399 6.9482 18.3464 6.1332 5.4272 0.5210 1.8617 1.3377 0.7003 3.3233 10.2487 46.1158 22.7910 2.6320 1.2796 35.4788 23.9988 100.9437 18.2888 2.8810 69.5604 245.3572 0.4938 8.8501 16.8660 183.7905 96.6610 30.0888 44.2539 7.5870 32.6066 16.0874 68.2229 218.4746 0.7411 37.1946 19.7926 66.0449 0.6333 49.8101 18.9825 29.1253 33.9309 13.8648 65.9601 85.4521 111.8631 83.9555 219.6352 13.2368 29.9309 266.7223 89.2658 29.6111 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