Gaussian 09 GINC-KIMIK2020 CBGUSER 000245949 EM64L-G09RevD.01 31-Jan-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 315.1600095999998 0 1 AuxInfo=1/0/N:23,22,21,20,19,14,13,12,16,10,17,15,11,9,18,1,2,3,8,6,7,5,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:35FFFOOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s15;s5s16;s1s2s3s10;s15;s17;s19s20;s5;s22;s12;s13;s14;s16;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18592.inp" -scrdir="/scratch/" chk=000245949.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 000245949 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 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 5 6 7 8 9 9 10 10 10 11 12 13 13 14 15 15 16 16 17 19 19 20 20 21 22 22 22 23 23 23 18 18 18 9 15 17 22 8 8 11 11 13 12 14 18 12 24 14 25 26 16 19 17 27 20 21 28 21 29 30 23 31 32 33 34 35 1.3431 1.3438 1.3442 1.3586 1.422 1.3627 1.4699 1.2217 1.2147 1.4715 1.4179 1.411 1.3954 1.413 1.498 1.4065 1.1023 1.3853 1.0921 1.0953 1.3986 1.3889 1.4014 1.083 1.418 1.4075 1.0876 1.3873 1.0889 1.0922 1.5141 1.103 1.1037 1.0967 1.0999 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 17 6 6 7 4 4 11 12 12 14 8 8 9 10 10 11 9 9 14 10 10 13 4 4 16 15 15 17 5 5 16 1 1 1 2 2 3 15 15 21 17 17 21 19 19 20 5 5 5 23 23 31 22 22 22 33 33 34 4 5 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 22 22 22 22 22 22 23 23 23 23 23 23 15 22 7 11 11 11 13 13 14 18 18 9 12 12 11 24 24 14 25 25 13 26 26 16 19 19 17 27 27 16 20 20 2 3 10 3 10 10 21 28 28 21 29 29 20 30 30 23 31 32 31 32 32 33 34 35 34 35 35 119.7472 118.642 125.2987 116.6402 118.0611 114.9367 124.8195 120.2244 119.9881 118.8714 121.1402 121.7693 119.0153 119.2154 120.3075 121.4168 118.2756 119.7111 119.9312 120.3517 120.5508 120.3583 119.0908 120.0233 115.2719 124.4698 116.2224 120.7844 122.9591 125.3778 113.0821 121.5385 103.6326 103.5724 116.0904 103.9103 114.128 114.0506 117.4696 120.9982 121.5177 119.3627 118.8879 121.7471 120.9305 119.1128 119.9566 102.8625 108.1689 108.2489 113.0456 113.0057 110.9822 111.3736 111.3861 111.4881 107.92 108.0111 106.4392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 22 22 17 17 17 6 6 7 7 4 4 13 13 4 4 11 11 14 14 18 18 12 12 18 18 12 12 12 14 14 14 8 8 9 9 9 9 25 25 4 4 19 19 4 4 16 16 15 15 27 27 5 5 16 16 15 15 28 28 17 17 29 29 5 5 5 31 31 31 32 32 32 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 9 9 15 15 17 17 22 22 22 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 18 18 18 18 18 18 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 11 13 16 19 16 20 23 31 32 9 12 9 12 8 12 8 12 14 25 14 25 11 24 11 24 13 26 13 26 1 2 3 1 2 3 10 24 10 24 10 26 10 26 17 27 17 27 21 28 21 28 5 20 5 20 21 29 21 29 20 30 20 30 19 30 19 30 33 34 35 33 34 35 33 34 35 -172.8331 8.7738 62.5704 -122.7536 3.1582 -177.2937 178.3452 -61.8169 58.5169 176.9566 -3.1107 -3.0625 176.8701 1.0722 -178.8603 179.5455 -0.387 178.51 -0.6018 0.1963 -178.9154 0.3676 -179.6987 -179.8317 0.1021 -0.5644 179.3122 179.6395 -0.484 179.3979 -60.1449 59.0876 -0.8037 119.6535 -121.1141 -179.8317 0.2325 0.1027 -179.8331 0.2792 -179.5989 179.3871 -0.491 173.5511 -4.3866 -0.6073 -178.5451 -173.838 4.7989 0.5698 179.2067 -179.8069 0.6809 -1.9184 178.5693 179.6797 0.2266 -0.7526 179.7942 -0.6014 179.5407 -179.2308 0.9114 0.7013 -179.4421 -179.8618 -0.0052 -179.9046 -59.3664 59.371 63.6897 -175.7721 -57.0347 -63.4229 57.1153 175.8527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 10783 LenP2D= 34186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.37D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00219 0.00289 0.00568 0.00718 0.01296 0.01618 0.01713 0.01856 0.01971 0.02021 0.02029 0.02053 0.02085 0.02098 0.02103 0.02113 0.02145 0.02151 0.02172 0.02186 0.02254 0.02330 0.02486 0.04315 0.05545 0.05704 0.05750 0.05802 0.09650 0.10082 0.11020 0.11612 0.13699 0.14830 0.15835 0.15922 0.15958 0.15987 0.16001 0.16021 0.16030 0.16101 0.16175 0.19026 0.21353 0.21804 0.22044 0.22386 0.23308 0.23498 0.23742 0.24177 0.24442 0.24823 0.24985 0.25211 0.25388 0.26177 0.26998 0.27638 0.28674 0.30681 0.31201 0.32998 0.33304 0.33394 0.33676 0.33727 0.33924 0.34085 0.34322 0.34568 0.34670 0.34929 0.35089 0.35573 0.36069 0.36697 0.38813 0.40457 0.41662 0.41760 0.43149 0.43415 0.44427 0.45085 0.45523 0.46948 0.47284 0.47430 0.48554 0.49624 0.51175 0.52815 0.55626 0.67588 0.71257 0.95098 RFO step: Lambda=-1.66350857D-08. 1 2 0.00059462 0.00000023 0.00000011 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.68172 2.69515 2.66479 2.61804 2.70699 2.63799 2.79825 2.44520 2.43005 2.80409 2.69300 2.68438 2.65684 2.68026 2.83399 2.66119 2.06600 2.65044 2.06512 2.06791 2.66130 2.66013 2.67942 2.06382 2.68363 2.67639 2.06661 2.65881 2.06640 2.06896 2.88229 2.09636 2.09576 2.08819 2.08449 2.08471 2.11785 2.06123 2.17187 2.03813 2.07244 2.06123 2.15092 2.06682 2.09402 2.10383 2.08495 2.13026 2.03947 2.11341 2.08836 2.12193 2.07289 2.10357 2.08185 2.09760 2.09984 2.09374 2.08932 2.01409 2.11907 2.14603 2.06285 2.07581 2.14441 2.16677 2.01767 2.09875 1.83800 1.86792 1.95960 1.85209 1.96434 1.97248 2.05369 2.11280 2.11629 2.08992 2.07040 2.12277 2.11496 2.08280 2.08532 1.86474 1.90549 1.90520 1.94429 1.94465 1.89871 1.91918 1.93213 1.93337 1.89312 1.89325 1.89177 2.84937 -0.39255 2.32656 -0.90831 0.02761 -3.11413 3.11629 -1.06219 1.01133 2.60372 -0.54771 -0.57761 2.55414 -0.12370 3.02814 3.11329 -0.01806 -3.04494 0.07669 -0.00398 3.11765 -0.01931 3.11860 3.09228 -0.05300 -0.00244 -3.11850 -3.11435 0.05278 2.44309 -1.76974 0.32806 -0.72836 1.34200 -2.84339 -3.10210 0.04308 0.02976 -3.10825 0.01414 3.13026 -3.10731 0.00881 3.05445 -0.07126 0.00774 -3.11797 -3.05810 0.05306 -0.01696 3.09420 -3.13375 0.00800 -0.00870 3.13305 3.12782 0.00004 -0.01392 3.14149 0.01065 3.13628 -3.10044 0.02518 0.00436 -3.12124 3.13171 0.00611 3.13975 -1.05188 1.04724 1.06003 -3.13160 -1.03248 -1.06386 1.02770 3.12681 0.00001 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00029 -0.00038 0.00064 0.00066 -0.00005 -0.00003 0.00007 0.00006 0.00006 0.00009 0.00010 0.00008 0.00009 -0.00012 -0.00013 -0.00003 -0.00004 0.00012 0.00010 0.00003 0.00000 -0.00002 0.00003 0.00010 0.00016 0.00002 0.00001 -0.00011 -0.00011 0.00029 0.00032 0.00035 0.00042 0.00045 0.00047 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 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-0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00009 0.00006 0.00009 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00003 0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00053 -0.00070 0.00083 0.00086 -0.00048 -0.00027 0.00031 0.00032 0.00032 0.00002 -0.00012 -0.00007 -0.00021 -0.00022 -0.00007 -0.00006 0.00009 0.00008 -0.00002 -0.00009 -0.00019 -0.00002 0.00003 0.00003 0.00008 0.00002 0.00013 -0.00003 0.00008 0.00058 0.00057 0.00070 0.00063 0.00062 0.00075 0.00011 0.00006 -0.00003 -0.00008 0.00004 -0.00007 0.00014 0.00003 0.00007 0.00005 0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00014 -0.00007 0.00016 -0.00006 -0.00015 -0.00016 0.00005 0.00004 -0.00004 0.00000 -0.00004 0.00000 0.00001 -0.00004 0.00002 -0.00003 0.00008 0.00006 0.00007 0.00008 0.00006 0.00007 0.00011 0.00009 0.00011 2.68175 2.69498 2.66487 2.61806 2.70700 2.63798 2.79825 2.44520 2.43007 2.80408 2.69300 2.68437 2.65687 2.68024 2.83399 2.66119 2.06599 2.65045 2.06511 2.06792 2.66130 2.66013 2.67943 2.06383 2.68363 2.67639 2.06662 2.65881 2.06640 2.06896 2.88229 2.09635 2.09576 2.08819 2.08449 2.08471 2.11786 2.06121 2.17187 2.03811 2.07245 2.06119 2.15094 2.06682 2.09401 2.10387 2.08492 2.13030 2.03944 2.11340 2.08836 2.12191 2.07290 2.10357 2.08184 2.09760 2.09984 2.09372 2.08934 2.01404 2.11910 2.14605 2.06285 2.07580 2.14442 2.16675 2.01770 2.09874 1.83799 1.86789 1.95951 1.85215 1.96443 1.97247 2.05368 2.11284 2.11626 2.08994 2.07039 2.12277 2.11496 2.08280 2.08532 1.86477 1.90546 1.90523 1.94430 1.94461 1.89870 1.91916 1.93212 1.93338 1.89311 1.89326 1.89177 2.84884 -0.39325 2.32739 -0.90746 0.02713 -3.11441 3.11660 -1.06187 1.01164 2.60374 -0.54784 -0.57768 2.55393 -0.12392 3.02807 3.11323 -0.01797 -3.04486 0.07667 -0.00407 3.11746 -0.01933 3.11863 3.09231 -0.05292 -0.00242 -3.11837 -3.11438 0.05285 2.44367 -1.76917 0.32876 -0.72773 1.34262 -2.84264 -3.10199 0.04314 0.02973 -3.10833 0.01417 3.13019 -3.10718 0.00884 3.05452 -0.07121 0.00778 -3.11795 -3.05811 0.05305 -0.01694 3.09422 -3.13360 0.00793 -0.00854 3.13299 3.12768 -0.00012 -0.01386 3.14153 0.01061 3.13628 -3.10048 0.02518 0.00436 -3.12128 3.13173 0.00609 3.13983 -1.05182 1.04731 1.06011 -3.13153 -1.03241 -1.06375 1.02779 3.12692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000007 0.002687 0.000595 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.632797e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 5 6 7 8 9 9 10 10 10 11 12 13 13 14 15 15 16 16 17 19 19 20 20 21 22 22 22 23 23 23 18 18 18 9 15 17 22 8 8 11 11 13 12 14 18 12 24 14 25 26 16 19 17 27 20 21 28 21 29 30 23 31 32 33 34 35 1.4191 1.4262 1.4101 1.3854 1.4325 1.396 1.4808 1.2939 1.2859 1.4839 1.4251 1.4205 1.4059 1.4183 1.4997 1.4082 1.0933 1.4026 1.0928 1.0943 1.4083 1.4077 1.4179 1.0921 1.4201 1.4163 1.0936 1.407 1.0935 1.0948 1.5252 1.1093 1.109 1.105 1.1031 1.1032 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 9 17 6 6 7 4 4 11 12 12 14 8 8 9 10 10 11 9 9 14 10 10 13 4 4 16 15 15 17 5 5 16 1 1 1 2 2 3 15 15 21 17 17 21 19 19 20 5 5 5 23 23 31 22 22 22 33 33 34 4 5 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 22 22 22 22 22 22 23 23 23 23 23 23 15 22 7 11 11 11 13 13 14 18 18 9 12 12 11 24 24 14 25 25 13 26 26 16 19 19 17 27 27 16 20 20 2 3 10 3 10 10 21 28 28 21 29 29 20 30 30 23 31 32 31 32 32 33 34 35 34 35 35 121.3441 118.0996 124.4389 116.776 118.7422 118.0996 123.2386 118.4198 119.9785 120.5404 119.459 122.0551 116.8532 121.0892 119.6543 121.5774 118.768 120.5255 119.281 120.1836 120.3119 119.9627 119.7093 115.3986 121.4137 122.9585 118.1928 118.9351 122.8655 124.1465 115.6037 120.2497 105.3097 107.0241 112.2769 106.1168 112.5486 113.0149 117.6679 121.0543 121.2543 119.7438 118.6253 121.626 121.1781 119.3356 119.48 106.8415 109.1763 109.1597 111.3999 111.4205 108.7879 109.961 110.7028 110.7737 108.4675 108.4753 108.3904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 9 9 22 22 17 17 17 6 6 7 7 4 4 13 13 4 4 11 11 14 14 18 18 12 12 18 18 12 12 12 14 14 14 8 8 9 9 9 9 25 25 4 4 19 19 4 4 16 16 15 15 27 27 5 5 16 16 15 15 28 28 17 17 29 29 5 5 5 31 31 31 32 32 4 4 4 4 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 9 9 15 15 17 17 22 22 22 11 11 11 11 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 18 18 18 18 18 18 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 11 13 16 19 16 20 23 31 32 9 12 9 12 8 12 8 12 14 25 14 25 11 24 11 24 13 26 13 26 1 2 3 1 2 3 10 24 10 24 10 26 10 26 17 27 17 27 21 28 21 28 5 20 5 20 21 29 21 29 20 30 20 30 19 30 19 30 33 34 35 33 34 35 33 34 163.2569 -22.4915 133.302 -52.0426 1.582 -178.4267 178.5504 -60.8593 57.9447 149.182 -31.3817 -33.0949 146.3414 -7.0876 173.4996 178.3782 -1.0345 -174.4624 4.3938 -0.2282 178.6281 -1.1061 178.6827 177.1744 -3.0368 -0.1398 -178.6769 -178.439 3.024 139.9786 -101.3985 18.7962 -41.732 76.8909 -162.9144 -177.737 2.4683 1.7052 -178.0896 0.8099 179.3507 -178.036 0.5048 175.0072 -4.0829 0.4436 -178.6465 -175.2161 3.0401 -0.9715 177.2847 -179.5506 0.4585 -0.4986 179.5104 179.211 0.0023 -0.7973 179.994 0.6104 179.6954 -177.6421 1.4429 0.2497 -178.834 179.434 0.3503 179.8945 -60.2681 60.0024 60.7353 -179.4273 -59.1568 -60.9547 58.8827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.1600095999998 AuxInfo=1/0/N:23,22,21,20,19,14,13,12,16,10,17,15,11,9,18,1,2,3,8,6,7,5,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:35FFFOOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s15;s5s16;s1s2s3s10;s15;s17;s19s20;s5;s22;s12;s13;s14;s16;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.111996 0.000000 2.111441 2.116857 0.000000 6.393583 6.305492 6.307726 0.000000 8.799600 9.758757 9.199181 4.888508 0.000000 6.305186 5.164419 5.127930 3.982743 8.514920 0.000000 7.144383 6.412930 6.422050 2.406769 6.966284 2.164005 0.000000 6.141311 5.296946 5.286245 2.765585 7.383217 1.221699 1.214660 0.000000 5.046989 5.000219 4.994921 1.358645 5.442863 3.594995 2.793226 2.524381 0.000000 2.412007 2.386543 2.385833 4.158000 7.429964 4.100538 4.734462 3.766236 2.802926 0.000000 4.841996 4.311668 4.302936 2.341076 6.714755 2.295626 2.306990 1.471472 1.417865 2.430259 0.000000 3.677912 2.984857 2.975712 3.635441 7.601322 2.705744 3.566620 2.480182 2.436276 1.395356 1.406527 0.000000 4.204698 4.661750 4.664361 2.454812 5.211098 4.747998 4.201221 3.811628 1.411005 2.430187 2.452642 2.814692 0.000000 2.819491 3.485969 3.494714 3.692062 6.310130 4.940666 4.982412 4.282717 2.418197 1.413032 2.811436 2.432005 1.385328 0.000000 7.074393 7.305112 7.264305 1.421970 3.672078 5.393898 3.691650 4.176987 2.405220 5.077059 3.662393 4.836597 2.876698 4.259040 0.000000 7.164880 7.739052 7.368910 2.443038 2.456096 6.138491 4.604537 4.976295 3.059242 5.391065 4.328346 5.342585 3.159630 4.440584 1.398644 0.000000 8.242087 8.967713 8.621471 3.690767 1.362738 7.499566 5.842976 6.321107 4.390970 6.648382 5.703543 6.702355 4.320645 5.566952 2.377464 1.401419 0.000000 1.343120 1.343786 1.344189 5.655071 8.685465 5.019418 6.047049 4.970004 4.300856 1.498023 3.792291 2.491916 3.806494 2.535749 6.553075 6.789266 8.003699 0.000000 8.015864 8.130902 8.361177 2.374276 4.162358 6.179464 4.311618 4.969082 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13094 0.86128 1.02811 0.89286 1.41100 1.21741 1.32122 0.48946 0.35804 0.43049 1.13095 0.86128 1.02788 0.89880 1.29851 1.29590 1.35275 0.40860 0.40670 0.45524 1.13095 0.86129 1.02779 0.89881 1.33665 1.39101 1.21958 0.43423 0.48498 0.35249 1.13227 0.85930 0.94550 0.90739 0.97608 1.22023 1.26354 0.14155 0.36823 0.42975 1.13230 0.85934 0.94511 0.89807 1.20043 1.06268 1.18619 0.38196 0.22920 0.34870 1.13259 0.85894 0.98115 0.90653 1.06592 1.19485 1.09127 0.24986 0.36558 0.33984 1.13262 0.85886 0.98662 0.90558 0.98119 1.20989 1.15450 0.18370 0.35951 0.36745 1.15947 0.83053 0.89969 0.55320 0.97483 1.01342 1.00385 0.04958 0.23064 0.25586 1.17441 0.81388 0.78161 0.28214 0.80495 0.89520 0.85421 -0.07274 0.10958 0.11240 1.17421 0.81407 0.75014 0.40312 0.88031 0.89837 0.87945 -0.11604 -0.05345 0.07249 1.17426 0.81384 0.75506 0.39580 0.94231 0.82138 0.84818 -0.15888 0.06707 0.14509 1.17435 0.81391 0.75284 0.60137 0.94425 0.86995 0.80837 0.18727 0.13403 0.16410 1.17427 0.81407 0.75018 0.51041 0.95221 0.87104 0.83451 0.09538 0.11999 0.17354 1.17439 0.81397 0.75419 0.58801 0.91959 0.88302 0.81235 0.05906 0.19108 0.19769 1.17442 0.81386 0.77413 0.32431 0.78286 0.89621 0.87000 -0.02062 -0.02293 0.02862 1.17419 0.81408 0.74086 0.51959 0.90639 0.90302 0.87742 0.17573 0.15214 0.26302 1.17442 0.81396 0.77945 0.27472 0.91811 0.78997 0.84606 -0.03627 -0.00030 0.07209 1.17462 0.81377 0.82367 0.24346 0.91853 0.74089 0.72664 0.11607 0.10129 0.09258 1.17430 0.81410 0.74798 0.55280 0.89039 0.92187 0.83866 0.07622 0.20598 0.19843 1.17432 0.81409 0.74945 0.55520 0.91118 0.90000 0.83122 0.18693 0.09628 0.17994 1.17440 0.81412 0.75803 0.50639 0.89760 0.89718 0.82175 0.05970 0.02618 0.20035 1.17441 0.81418 0.75119 0.60941 0.88020 0.86063 0.84881 0.11241 0.07500 0.12201 1.17419 0.81431 0.72607 0.68611 0.90848 0.88720 0.93660 0.18715 0.15154 0.22161 0.49942 0.18899 0.50931 0.20276 0.51035 0.22047 0.51574 0.19247 0.51222 0.21638 0.51262 0.22459 0.51636 0.24547 0.51717 0.27217 0.51599 0.26540 0.51073 0.27558 0.50905 0.25274 0.50940 0.25475 4.5021 -4.7796 1.6168 6.7622 -146.7229 -135.8062 -131.2197 -2.1787 1.0324 14.3359 -8.8066 2.1101 6.6966 -2.1787 1.0324 14.3359 166.0143 -93.1103 -15.6100 50.9704 3.9143 -4.5041 34.7817 -26.7760 19.5422 14.7037 -8572.0641 -2998.5855 -976.5383 688.1836 379.0498 709.4502 214.9660 171.4305 61.3843 -1840.7513 -1507.1246 -677.1778 114.3253 -13.4728 265.0560 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.1600095999998 AuxInfo=1/0/N:23,22,21,20,19,14,13,12,16,10,17,15,11,9,18,1,2,3,8,6,7,5,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:35FFFOOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s15;s5s16;s1s2s3s10;s15;s17;s19s20;s5;s22;s12;s13;s14;s16;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262018 0.000000 2.274671 2.266975 0.000000 6.396568 6.403183 6.403682 0.000000 10.229666 10.647594 10.895919 4.885365 0.000000 6.208017 5.964986 4.843838 4.039522 8.634335 0.000000 7.137605 6.620717 6.225260 2.730973 7.103293 2.282516 0.000000 6.059667 5.711360 5.052676 2.869461 7.587621 1.293946 1.285925 0.000000 5.056671 5.036360 5.076669 1.385405 6.011822 3.627645 2.935924 2.545049 0.000000 2.424134 2.433823 2.427176 4.220700 8.580919 4.171230 4.755234 3.764780 2.839958 0.000000 4.789054 4.581342 4.199754 2.410396 7.253049 2.367720 2.385490 1.483859 1.425077 2.432899 0.000000 3.633184 3.384502 2.796927 3.707215 8.438654 2.782181 3.564600 2.464303 2.467096 1.405941 1.408243 0.000000 4.244448 4.434979 4.861287 2.468726 6.229778 4.777701 4.318465 3.824648 1.420511 2.446803 2.444498 2.828735 0.000000 2.882755 3.170557 3.718653 3.735568 7.573107 4.993993 5.055463 4.293940 2.451310 1.418333 2.811500 2.445635 1.402555 0.000000 7.170664 7.184896 7.499588 1.432478 3.736544 5.457200 3.911788 4.254895 2.456824 5.164149 3.724578 4.916141 2.947138 4.344945 0.000000 8.105096 8.384538 8.533096 2.401214 2.486192 6.241013 4.777050 5.153134 3.561626 6.244089 4.771135 5.986481 4.000848 5.386674 1.408297 0.000000 9.134292 9.385246 9.741690 3.702441 1.395963 7.618422 6.013763 6.491162 4.792204 7.384821 6.074777 7.252690 5.011999 6.381569 2.424965 1.417889 0.000000 1.419103 1.426213 1.410146 5.720378 9.995613 5.132959 6.046408 4.984974 4.339092 1.499681 3.811868 2.523594 3.812242 2.520492 6.633071 7.705950 8.811024 0.000000 7.373105 7.085501 7.809137 2.477012 4.237766 6.242176 4.547371 4.968443 3.070580 5.425580 4.321822 5.358206 3.214204 4.493787 1.407682 2.474244 2.844830 6.804137 0.000000 9.303487 9.322900 9.999532 4.227190 2.383031 8.223302 6.468031 7.002008 5.145159 7.583178 6.476030 7.577343 5.177724 6.490418 2.798692 2.460873 1.420117 8.954175 2.459408 0.000000 8.489518 8.251597 9.114567 3.745827 3.682208 7.617077 5.834691 6.344772 4.436464 6.707079 5.727552 6.743434 4.406653 5.647165 2.416392 2.832496 2.445180 8.035355 1.416287 1.406980 0.000000 10.439680 11.053923 11.003023 5.121876 1.480771 8.464709 7.166709 7.573759 6.276113 8.823579 7.375492 8.569624 6.635442 7.942001 4.299062 2.892544 2.467515 10.237080 5.161783 3.744228 4.911271 0.000000 11.829279 12.523552 12.467450 6.646287 2.414074 9.912487 8.625244 9.059950 7.795298 10.303092 8.892414 10.075887 8.102923 9.387910 5.785739 4.388399 3.728133 11.695412 6.542069 4.785466 6.094040 1.525242 0.000000 3.973036 3.577982 2.474035 4.565315 9.365692 2.457761 3.812579 2.630636 3.446142 2.186714 2.158778 1.093279 3.921589 3.447555 5.856566 6.896837 8.202652 2.764677 6.327723 8.566542 7.730822 9.418155 10.918257 0.000000 4.910404 5.216507 5.831122 2.723340 5.522828 5.736050 5.026940 4.713624 2.174990 3.438153 3.435397 3.921227 1.092814 2.168556 2.646300 3.547600 4.331757 4.687769 2.758191 4.395804 3.707898 6.065893 7.475745 5.013875 0.000000 2.619435 3.176811 4.073723 4.626563 7.966872 6.059692 6.130622 5.388079 3.440366 2.181616 3.905734 3.435885 2.164699 1.094289 5.012149 5.977026 6.819133 2.726613 5.011130 6.820522 5.989560 8.407812 9.792102 4.354451 2.494343 0.000000 8.185997 8.648657 8.512055 2.574639 2.804254 5.940635 4.722836 5.005029 3.735591 6.361847 4.767286 5.989440 4.324755 5.642301 2.159702 1.092129 2.209937 7.815914 3.445204 3.468126 3.923776 2.613139 4.128412 6.820101 4.031304 6.295309 0.000000 6.913704 6.337253 7.238572 2.734000 5.330532 5.978681 4.335568 4.703039 2.921888 4.921936 3.991706 4.883603 3.012267 4.097670 2.183067 3.461524 3.937857 6.225151 1.093603 3.453594 2.192953 6.230382 7.627742 5.817967 2.790629 4.633232 4.337449 0.000000 10.231778 10.256243 11.021789 5.319590 2.564739 9.308644 7.514025 8.085407 6.224944 8.597821 7.563195 8.645293 6.182032 7.454848 3.891970 3.440813 2.168035 9.936095 3.457619 1.093494 2.188341 4.042724 4.773222 9.643273 5.334837 7.698881 4.364626 4.369197 0.000000 8.888665 8.466154 9.564522 4.641240 4.548647 8.349172 6.531715 7.061484 5.170253 7.190881 6.405517 7.319403 5.011361 6.116214 3.411459 3.927282 3.435526 8.426720 2.173458 2.166662 1.094845 5.872640 6.950810 8.297903 4.309890 6.353244 5.018487 2.520268 2.519275 0.000000 9.689159 10.487020 10.345555 4.869405 2.121908 8.109437 7.063657 7.283514 5.871242 8.230260 6.961487 8.056211 6.120874 7.345311 4.195566 2.842317 2.760618 9.590831 5.187929 4.088096 5.116827 1.109344 2.189008 8.912003 5.563704 7.766003 2.369047 6.218090 4.520394 6.122426 0.000000 10.501472 11.002721 10.833783 4.800676 2.121459 7.858701 6.508486 7.012912 6.058983 8.718515 7.020844 8.291715 6.649202 7.979235 4.163294 2.822430 2.739680 10.169864 5.143293 4.058947 5.075843 1.109029 2.189027 9.061279 6.234580 8.573512 2.358606 6.158319 4.494216 6.074756 1.803624 0.000000 12.175929 12.984608 12.745350 7.108461 3.386339 10.055591 8.938550 9.318475 8.240616 10.690584 9.235053 10.401523 8.616771 9.860631 6.425585 5.019108 4.597569 12.064464 7.328883 5.767315 7.021192 2.167529 1.105022 11.183346 8.072163 10.299675 4.537485 8.395694 5.838567 7.929591 2.533796 2.535354 0.000000 12.583827 13.127290 13.145020 7.083933 2.667984 10.373291 8.907207 9.479081 8.314371 10.937763 9.404332 10.651305 8.696931 10.031427 6.152226 4.805041 3.990235 12.365878 6.781620 4.871288 6.209037 2.175469 1.103062 11.483419 8.071700 10.469912 4.671908 7.858921 4.714490 6.983436 3.105660 2.532383 1.791659 0.000000 11.920993 12.702434 12.750408 7.131297 2.666893 10.565063 9.318778 9.681074 8.180671 10.556963 9.361852 10.471915 8.303882 9.539755 6.174167 4.817027 4.003633 11.899239 6.814679 4.893545 6.240830 2.176452 1.103180 11.368593 7.569931 9.825481 4.678461 7.904951 4.736471 7.022680 2.535093 3.106276 1.791842 1.789296 0.000000 0.4479129 0.1026486 0.0946788 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 69154 LenC2= 10485 LenP2D= 33159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.55D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 237 237 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1231.92608795916 -1232.09955158363 -0.173463624472 -1232.35448265200 -0.254931068360 -1232.38378458871 -0.029301936710 -1232.40360440415 -0.019819815445 -1232.40662849154 -0.003024087390 -1232.40785154632 -0.001223054784 -1232.40807055682 -0.000219010501 -1232.40808358074 -0.000013023919 -1232.40812105658 -0.000037475841 -1232.40812102643 0.000000030157 -1232.40812150804 -0.000000481608 -1232.40812163353 -0.000000125493 -1232.40812166184 -0.000000028308 -1232.40812167534 -0.000000013500 -1232.40812167573 -0.000000000394 -1232.40812167576 -0.000000000033 -1232.40812167579 -0.000000000030 -1232.40812168 18 1.228642864242e+03 -6.681161157110e+03 2.325447208941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.77125637e+00 -1.88043302e+00 6.36082358e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.014133333 -0.056933044 0.041595726 -0.030499039 0.060290419 0.031446182 -0.021831341 -0.011693263 -0.070368442 0.017750579 -0.005302293 0.004408066 0.005959992 -0.013689186 -0.004801141 -0.082123938 0.038433777 -0.040584124 0.088324614 0.041941914 -0.016473564 -0.011807290 -0.057167258 0.039981292 -0.006315364 0.006114390 -0.005231622 0.002154834 -0.007268963 0.005364240 -0.012414333 -0.017614606 0.011613856 -0.006130529 0.012225388 -0.009452629 0.009903636 0.000070999 0.001527662 -0.011404260 -0.008261218 0.004888247 -0.006712495 0.008585297 0.000026021 0.001900249 0.000352123 -0.000893246 0.008733962 0.006015097 0.009876138 0.032213434 0.008500989 -0.003171228 0.004583474 0.004140928 0.003719360 0.000737131 -0.002849283 -0.001457482 0.004466136 0.009569964 0.008982483 0.009072881 0.000186426 0.004854141 0.001011319 -0.008917526 -0.005103170 0.004232905 -0.002092560 0.001818876 0.000260787 0.000558419 -0.000089431 -0.001842409 0.000640979 -0.000439436 -0.003729847 -0.002865983 -0.004498174 -0.002297176 0.002717423 -0.000292823 0.002153251 -0.002150953 -0.000277634 0.001577751 0.000549580 0.001182332 -0.004570231 -0.002414373 -0.002230035 -0.003104726 -0.001231854 -0.003602738 -0.002923525 -0.003420923 -0.003650099 0.000726033 0.003153950 -0.002025459 -0.002189796 -0.000174773 0.003357854 0.088324614 0.020732766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1232.44770053222 -1232.44781847546 -0.000117943235 -1232.44781598689 0.000002488573 -1232.44781853043 -0.000002543546 -1232.44791514518 -0.000096614747 -1232.44789201430 0.000023130880 -1232.44791539059 -0.000023376292 -1232.44791656840 -0.000001177812 -1232.44791662085 -0.000000052453 -1232.44791665995 -0.000000039099 -1232.44791666042 -0.000000000466 -1232.44791666048 -0.000000000058 -1232.44791666056 -0.000000000084 -1232.44791666 13 1.226962112740e+03 -6.579498194620e+03 2.275796794013e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.318129 -24.314321 -24.308966 -18.842546 -18.811183 -18.809093 -18.808200 -14.222938 -10.165803 -10.029534 -9.998060 -9.996158 -9.989045 -9.971519 -9.970659 -9.965746 -9.964472 -9.955789 -9.933192 -9.930773 -9.928376 -9.922933 -9.905228 -1.198866 -1.125885 -1.120418 -1.116791 -1.028764 -0.985303 -0.964125 -0.845939 -0.803507 -0.773808 -0.748808 -0.725095 -0.708618 -0.684327 -0.670876 -0.657434 -0.614971 -0.598071 -0.582849 -0.566746 -0.556700 -0.531919 -0.527522 -0.525085 -0.520269 -0.489054 -0.481254 -0.477117 -0.468168 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0.50238 0.41873 0.40096 1.13103 0.86123 1.03120 0.91140 1.25162 1.38548 1.27352 0.40289 0.48774 0.42213 1.13226 0.85939 0.94074 0.90949 0.97467 1.28635 1.19140 0.17121 0.43558 0.36861 1.13234 0.85933 0.94618 0.90807 1.18474 1.13541 1.10675 0.38907 0.31841 0.28308 1.13278 0.85881 0.99270 0.93136 1.03837 1.14370 1.09881 0.28027 0.39369 0.32477 1.13279 0.85877 0.99603 0.92890 0.93884 1.03329 1.30438 0.21701 0.32921 0.42618 1.15966 0.83050 0.89277 0.65151 0.94962 0.97318 0.98685 0.08261 0.26971 0.19361 1.17444 0.81391 0.77812 0.31219 0.78907 0.84830 0.89501 -0.03454 0.09094 0.08899 1.17424 0.81408 0.75235 0.40244 0.87029 0.87258 0.90225 -0.09225 0.10517 -0.12472 1.17430 0.81387 0.75690 0.39550 0.93822 0.85126 0.80381 -0.13559 0.12899 0.01060 1.17436 0.81393 0.75347 0.61069 0.92428 0.80164 0.89251 0.14486 0.20165 0.15540 1.17432 0.81407 0.75115 0.52865 0.93361 0.82713 0.87736 0.08862 0.21551 0.09748 1.17440 0.81399 0.75636 0.57303 0.90337 0.79448 0.90604 0.04453 0.17524 0.18299 1.17446 0.81391 0.77314 0.34188 0.76723 0.88801 0.87327 0.01269 -0.02732 -0.00069 1.17425 0.81409 0.74214 0.56215 0.88236 0.86846 0.90850 0.14676 0.19896 0.22899 1.17447 0.81402 0.77867 0.29161 0.85047 0.79105 0.88725 0.01688 0.06084 -0.04349 1.17488 0.81372 0.81430 0.35592 0.87086 0.69069 0.72382 0.10686 0.08695 0.09834 1.17430 0.81412 0.74620 0.54018 0.89786 0.87189 0.87199 0.11367 0.21843 0.14882 1.17434 0.81413 0.74919 0.56047 0.91304 0.85243 0.86387 0.18144 0.13617 0.13937 1.17442 0.81415 0.75691 0.52028 0.87386 0.84468 0.88343 0.01042 0.11848 0.17083 1.17443 0.81421 0.74840 0.61275 0.93339 0.88630 0.75930 0.12240 0.10940 0.08297 1.17421 0.81433 0.72500 0.69271 0.88960 0.90350 0.92823 0.16225 0.18298 0.21018 0.50220 0.18641 0.50896 0.20136 0.51027 0.22077 0.51033 0.21010 0.51181 0.21765 0.51048 0.23078 0.51450 0.24908 0.51476 0.27427 0.51422 0.26880 0.50705 0.28078 0.50814 0.25699 0.50820 0.25881 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.164643 -0.163525 -0.158239 -0.269705 -0.263376 -0.195244 -0.165408 0.009979 0.243564 0.323560 0.262124 -0.472798 -0.307903 -0.324444 0.383423 -0.526642 0.378229 0.263654 -0.397470 -0.384442 -0.167455 -0.243544 -0.682987 0.311390 0.289688 0.268960 0.279575 0.270540 0.258731 0.236414 0.210973 0.216985 0.212173 0.234874 0.232988 0.00000 1.78423840e+00 -1.61127854e+00 8.35881122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5351 -4.0955 2.1246 6.4694 -146.2030 -130.2899 -135.2292 -2.7325 -1.0790 14.0050 -8.9623 6.9508 2.0115 -2.7325 -1.0790 14.0050 217.0561 -47.1571 3.2374 55.2540 -40.1872 -54.6320 89.0753 -48.0438 -13.9932 33.3751 -10022.5694 -2138.9633 -2028.9501 1516.3693 852.7245 1416.4577 -14.9833 631.7387 -27.4480 -1864.0021 -1911.7246 -723.5832 56.3150 141.4975 540.7142 0 -1232.4479167 5.63E-9 1.21E-5 -6.6632395,5.1677699,1.4954696,-2.0315307,-0.8022364,10.4124107 C01 [X(C15H12F3N1O4)] 1.7842384 -1.6112785 0.8358811 @ 0.000005919 -0.000008531 0.000003830 0.000001759 -0.000042290 -0.000033144 -0.000020563 -0.000009435 -0.000023901 -0.000003098 -0.000003773 0.000001993 0.000007498 0.000010073 -0.000005553 -0.000001784 -0.000006922 0.000000713 0.000008506 0.000007059 -0.000010700 -0.000017599 -0.000013000 -0.000007234 0.000001751 0.000000482 0.000008980 -0.000013813 -0.000005491 0.000000969 -0.000003299 -0.000017374 -0.000004407 0.000014998 -0.000000005 -0.000025019 0.000000732 0.000001382 0.000001768 -0.000009626 0.000007430 -0.000002342 0.000017727 0.000001860 0.000000246 0.000004352 0.000002764 -0.000005224 -0.000002279 -0.000011046 0.000020059 0.000020723 0.000054299 0.000054777 -0.000008844 0.000002386 -0.000011833 -0.000008079 0.000012010 -0.000000833 -0.000001517 0.000011873 -0.000003315 0.000001736 -0.000002342 0.000008024 0.000001082 -0.000000631 0.000006079 -0.000000501 -0.000004688 0.000001848 -0.000007924 0.000001239 -0.000004466 -0.000003474 -0.000001510 0.000006113 -0.000000373 -0.000003602 -0.000000468 0.000000841 0.000006313 0.000000651 -0.000000857 0.000005543 -0.000001129 -0.000001428 0.000006662 -0.000003217 0.000004319 0.000002928 0.000008421 0.000003383 -0.000006375 -0.000000514 0.000001627 0.000000672 0.000007734 0.000002988 0.000001384 0.000004989 0.000005114 0.000000656 0.000006104 315.1600095999998 AuxInfo=1/0/N:23,22,21,20,19,14,13,12,16,10,17,15,11,9,18,1,2,3,8,6,7,5,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:35FFFOOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s15;s5s16;s1s2s3s10;s15;s17;s19s20;s5;s22;s12;s13;s14;s16;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000245949 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H12F3NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 315.1600095999998 0 1 AuxInfo=1/0/N:23,22,21,20,19,14,13,12,16,10,17,15,11,9,18,1,2,3,8,6,7,5,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:35FFFOOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s15;s5s16;s1s2s3s10;s15;s17;s19s20;s5;s22;s12;s13;s14;s16;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20467.inp" -scrdir="/scratch/" chk=000245949-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 000245949 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 19 19 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000039 0.090775 0.028582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.505001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1844.2913380696 254 600 254 84 84 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.1600095999998 AuxInfo=1/0/N:23,22,21,20,19,14,13,12,16,10,17,15,11,9,18,1,2,3,8,6,7,5,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:35FFFOOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s15;s5s16;s1s2s3s10;s15;s17;s19s20;s5;s22;s12;s13;s14;s16;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262018 0.000000 2.274671 2.266976 0.000000 6.396569 6.403183 6.403682 0.000000 10.229666 10.647594 10.895919 4.885365 0.000000 6.208017 5.964986 4.843838 4.039522 8.634336 0.000000 7.137606 6.620716 6.225259 2.730973 7.103294 2.282516 0.000000 6.059667 5.711359 5.052675 2.869461 7.587622 1.293946 1.285925 0.000000 5.056672 5.036359 5.076669 1.385405 6.011823 3.627645 2.935924 2.545049 0.000000 2.424134 2.433823 2.427175 4.220700 8.580919 4.171230 4.755234 3.764779 2.839958 0.000000 4.789055 4.581342 4.199753 2.410397 7.253049 2.367720 2.385489 1.483858 1.425077 2.432900 0.000000 3.633184 3.384501 2.796926 3.707216 8.438655 2.782181 3.564601 2.464303 2.467096 1.405941 1.408244 0.000000 4.244449 4.434979 4.861287 2.468726 6.229778 4.777700 4.318465 3.824648 1.420510 2.446803 2.444498 2.828735 0.000000 2.882755 3.170556 3.718652 3.735569 7.573108 4.993993 5.055464 4.293940 2.451310 1.418332 2.811501 2.445635 1.402556 0.000000 7.170665 7.184896 7.499588 1.432478 3.736544 5.457200 3.911788 4.254895 2.456824 5.164149 3.724579 4.916141 2.947138 4.344946 0.000000 8.105097 8.384538 8.533096 2.401214 2.486193 6.241013 4.777050 5.153135 3.561626 6.244089 4.771136 5.986482 4.000848 5.386674 1.408297 0.000000 9.134292 9.385245 9.741689 3.702441 1.395964 7.618422 6.013763 6.491162 4.792204 7.384821 6.074777 7.252690 5.011998 6.381569 2.424964 1.417889 0.000000 1.419104 1.426213 1.410146 5.720378 9.995613 5.132958 6.046407 4.984974 4.339092 1.499681 3.811868 2.523593 3.812242 2.520491 6.633071 7.705949 8.811023 0.000000 7.373105 7.085501 7.809137 2.477012 4.237766 6.242176 4.547371 4.968443 3.070581 5.425580 4.321822 5.358206 3.214204 4.493788 1.407682 2.474245 2.844829 6.804137 0.000000 9.303487 9.322899 9.999531 4.227190 2.383032 8.223302 6.468031 7.002007 5.145158 7.583177 6.476030 7.577343 5.177723 6.490418 2.798692 2.460873 1.420117 8.954174 2.459408 0.000000 8.489518 8.251597 9.114566 3.745827 3.682209 7.617077 5.834691 6.344772 4.436464 6.707079 5.727552 6.743434 4.406653 5.647165 2.416392 2.832496 2.445181 8.035354 1.416286 1.406980 0.000000 10.439680 11.053922 11.003023 5.121876 1.480771 8.464709 7.166709 7.573760 6.276113 8.823579 7.375493 8.569624 6.635442 7.942002 4.299063 2.892544 2.467516 10.237079 5.161783 3.744228 4.911272 0.000000 11.829279 12.523552 12.467450 6.646287 2.414074 9.912487 8.625244 9.059951 7.795299 10.303092 8.892415 10.075888 8.102924 9.387911 5.785739 4.388399 3.728133 11.695412 6.542069 4.785466 6.094041 1.525242 0.000000 3.973037 3.577983 2.474035 4.565315 9.365692 2.457760 3.812578 2.630635 3.446141 2.186714 2.158777 1.093279 3.921589 3.447555 5.856566 6.896837 8.202652 2.764678 6.327723 8.566541 7.730821 9.418155 10.918257 0.000000 4.910404 5.216507 5.831122 2.723341 5.522828 5.736050 5.026941 4.713624 2.174990 3.438153 3.435398 3.921227 1.092814 2.168556 2.646300 3.547600 4.331756 4.687769 2.758191 4.395804 3.707897 6.065893 7.475745 5.013876 0.000000 2.619435 3.176811 4.073723 4.626563 7.966873 6.059692 6.130622 5.388079 3.440366 2.181616 3.905735 3.435886 2.164700 1.094289 5.012149 5.977027 6.819133 2.726613 5.011130 6.820522 5.989560 8.407812 9.792102 4.354452 2.494343 0.000000 8.185997 8.648656 8.512054 2.574639 2.804255 5.940634 4.722836 5.005029 3.735590 6.361847 4.767286 5.989440 4.324755 5.642301 2.159701 1.092129 2.209937 7.815913 3.445204 3.468125 3.923776 2.613139 4.128413 6.820100 4.031304 6.295308 0.000000 6.913705 6.337254 7.238572 2.734000 5.330532 5.978681 4.335568 4.703039 2.921889 4.921937 3.991707 4.883604 3.012267 4.097670 2.183066 3.461523 3.937856 6.225152 1.093602 3.453593 2.192952 6.230382 7.627741 5.817967 2.790629 4.633233 4.337448 0.000000 10.231778 10.256243 11.021789 5.319590 2.564739 9.308644 7.514025 8.085407 6.224944 8.597821 7.563195 8.645293 6.182031 7.454848 3.891970 3.440814 2.168035 9.936095 3.457620 1.093494 2.188342 4.042724 4.773222 9.643273 5.334837 7.698881 4.364626 4.369196 0.000000 8.888666 8.466154 9.564522 4.641239 4.548647 8.349171 6.531715 7.061484 5.170253 7.190882 6.405517 7.319403 5.011361 6.116214 3.411459 3.927282 3.435525 8.426720 2.173458 2.166662 1.094844 5.872640 6.950810 8.297903 4.309890 6.353244 5.018487 2.520268 2.519275 0.000000 9.689159 10.487021 10.345555 4.869405 2.121908 8.109437 7.063658 7.283515 5.871242 8.230260 6.961488 8.056212 6.120875 7.345312 4.195566 2.842317 2.760619 9.590831 5.187930 4.088096 5.116828 1.109344 2.189008 8.912003 5.563704 7.766003 2.369048 6.218089 4.520395 6.122427 0.000000 10.501472 11.002721 10.833783 4.800677 2.121459 7.858701 6.508487 7.012913 6.058984 8.718516 7.020845 8.291716 6.649203 7.979236 4.163294 2.822431 2.739681 10.169864 5.143293 4.058948 5.075844 1.109029 2.189027 9.061279 6.234580 8.573513 2.358607 6.158319 4.494216 6.074756 1.803624 0.000000 12.175929 12.984608 12.745350 7.108461 3.386338 10.055592 8.938551 9.318476 8.240617 10.690584 9.235054 10.401523 8.616771 9.860632 6.425586 5.019108 4.597570 12.064464 7.328884 5.767315 7.021193 2.167529 1.105022 11.183346 8.072164 10.299676 4.537486 8.395694 5.838567 7.929591 2.533796 2.535354 0.000000 12.583827 13.127290 13.145020 7.083933 2.667984 10.373291 8.907207 9.479082 8.314371 10.937763 9.404333 10.651305 8.696931 10.031427 6.152226 4.805041 3.990236 12.365878 6.781621 4.871289 6.209038 2.175469 1.103062 11.483419 8.071700 10.469913 4.671908 7.858921 4.714491 6.983436 3.105659 2.532383 1.791659 0.000000 11.920993 12.702433 12.750408 7.131297 2.666893 10.565063 9.318779 9.681074 8.180671 10.556963 9.361852 10.471916 8.303881 9.539755 6.174167 4.817027 4.003634 11.899239 6.814679 4.893545 6.240831 2.176452 1.103180 11.368593 7.569931 9.825481 4.678462 7.904951 4.736472 7.022680 2.535092 3.106276 1.791842 1.789296 0.000000 C15H12F3NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.1600095999998 AuxInfo=1/0/N:23,22,21,20,19,14,13,12,16,10,17,15,11,9,18,1,2,3,8,6,7,5,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:35FFFOOO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s6s7;s4;;s8s9;s10s11;s9;s10s13;s4;s15;s5s16;s1s2s3s10;s15;s17;s19s20;s5;s22;s12;s13;s14;s16;s19;s20;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4479129 0.1026486 0.0946788 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= 13203 NPrTT= 69154 LenC2= 10485 LenP2D= 33159. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 4.55D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 239 239 239 239 239 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1231.93832274097 -1232.03947725069 -0.101154509714 -1226.13373845623 5.905738794457 -1232.04061923671 -5.906880780475 -1230.69537983495 1.345239401754 -1232.41619049931 -1.720810664361 -1232.43632880542 -0.020138306104 -1232.44460646344 -0.008277658023 -1232.44647034023 -0.001863876792 -1232.44769684840 -0.001226508165 -1232.44774698865 -0.000050140249 -1232.44776491580 -0.000017927150 -1232.44788949372 -0.000124577924 -1232.44788397076 0.000005522956 -1232.44789111244 -0.000007141680 -1232.44789117424 -0.000000061800 -1232.44789148061 -0.000000306365 -1232.44789152404 -0.000000043430 -1232.44789153267 -0.000000008631 -1232.44789153304 -0.000000000372 -1232.44789153304 0.000000000003 -1232.44789153308 -0.000000000045 -1232.44789153 22 1.226962235069e+03 -6.579498715157e+03 2.275797250485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 32385 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711518. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.43D-14 1.00D-09 XBig12= 6.35D+02 9.10D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.43D-14 1.00D-09 XBig12= 7.63D+02 1.13D+01. 105 vectors produced by pass 2 Test12= 1.43D-14 1.00D-09 XBig12= 1.38D+00 1.30D-01. 105 vectors produced by pass 3 Test12= 1.43D-14 1.00D-09 XBig12= 1.39D-03 3.31D-03. 86 vectors produced by pass 4 Test12= 1.43D-14 1.00D-09 XBig12= 3.87D-07 5.74D-05. 20 vectors produced by pass 5 Test12= 1.43D-14 1.00D-09 XBig12= 4.81D-11 7.33D-07. 3 vectors produced by pass 6 Test12= 1.43D-14 1.00D-09 XBig12= 2.24D-14 1.77D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 529 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.037 -9.522 178.369 2.294 -13.953 139.420 506.856 -29.306 364.507 40.405 -39.012 272.734 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2976.200S 2018-01-31T16:47:18.000+01:00 -24.31812 -24.31431 -24.30897 -18.84255 -18.81118 -18.80910 -18.80820 -14.22294 -10.16580 -10.02952 -9.99804 -9.99616 -9.98904 -9.97152 -9.97065 -9.96573 -9.96446 -9.95577 -9.93319 -9.93078 -9.92837 -9.92293 -9.90523 -1.19886 -1.12588 -1.12042 -1.11679 -1.02876 -0.98530 -0.96412 -0.84593 -0.80352 -0.77381 -0.74880 -0.72509 -0.70861 -0.68432 -0.67087 -0.65743 -0.61497 -0.59807 -0.58284 -0.56674 -0.55670 -0.53191 -0.52752 -0.52508 -0.52027 -0.48905 -0.48125 -0.47712 -0.46817 -0.46554 -0.45292 -0.44512 -0.44441 -0.43807 -0.42204 -0.41038 -0.40307 -0.39930 -0.39712 -0.38705 -0.37678 -0.37380 -0.36943 -0.36813 -0.36648 -0.35842 -0.35497 -0.35313 -0.34941 -0.34752 -0.33021 -0.32798 -0.30039 -0.29398 -0.28631 -0.27589 -0.26413 -0.26110 -0.24318 -0.23721 -0.21292 -0.14575 -0.09522 -0.07898 -0.05864 -0.04966 0.01028 0.02218 0.02547 0.03332 0.04003 0.05723 0.07399 0.07696 0.08132 0.08931 0.09146 0.10302 0.11628 0.11939 0.13077 0.13791 0.13822 0.14360 0.14567 0.15116 0.15424 0.16034 0.16683 0.17208 0.18633 0.18747 0.19533 0.20760 0.21169 0.21880 0.22853 0.23493 0.24337 0.24790 0.25482 0.25873 0.26500 0.27303 0.27708 0.28185 0.28457 0.29186 0.29244 0.29555 0.30769 0.31448 0.32488 0.32913 0.33779 0.34285 0.34542 0.34753 0.35883 0.36195 0.37305 0.37490 0.37682 0.37963 0.38584 0.39267 0.40111 0.40705 0.41279 0.41740 0.43621 0.44167 0.44711 0.46638 0.47912 0.48239 0.49604 0.51262 0.52426 0.53125 0.53808 0.55382 0.56907 0.57838 0.58933 0.60121 0.60879 0.62190 0.62801 0.63782 0.63998 0.66078 0.68330 0.69301 0.71208 0.72067 0.74427 0.75751 0.76774 0.77889 0.78318 0.80434 0.81108 0.82886 0.84663 0.85515 0.86544 0.87302 0.89526 0.90809 0.91806 0.92448 0.93552 0.94018 0.95333 0.95813 0.98452 1.00247 1.01895 1.02333 1.03450 1.05823 1.06403 1.06878 1.07155 1.07795 1.08328 1.10328 1.12480 1.13426 1.15804 1.19007 1.19323 1.21221 1.26118 1.27449 1.29269 1.31598 1.35309 1.42189 1.45739 1.55272 1.69831 1.76163 1.77931 1.81372 1.84440 2.16984 22.18326 22.27183 22.38052 22.48331 22.50390 22.50579 22.53443 22.54734 22.61335 22.61635 22.62408 22.65653 22.68681 22.73374 22.75172 31.32346 41.44183 41.52270 41.53975 41.56044 52.89491 52.92241 53.04947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 F F F O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.164637 -0.163504 -0.158236 -0.269717 -0.263414 -0.195226 -0.165405 0.009903 0.243735 0.323672 0.262128 -0.472553 -0.307946 -0.324676 0.383414 -0.526461 0.378346 0.263521 -0.397605 -0.384567 -0.167520 -0.243463 -0.683042 0.311312 0.289655 0.268986 0.279549 0.270565 0.258772 0.236429 0.210955 0.216977 0.212171 0.234882 0.232999 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F O O O O N C C C C C C C C C C C C C C C -0.164637 -0.163504 -0.158236 -0.269717 -0.263414 -0.195226 -0.165405 0.009903 0.243735 0.323672 0.262128 -0.161241 -0.018291 -0.055689 0.383414 -0.246912 0.378346 0.263521 -0.127040 -0.125796 0.068909 0.184468 -0.002989 0.00000 2.05137902e+00 -1.44091792e+00 -4.41017708e-01 2.85037382e+02 -9.52183277e+00 1.78368963e+02 2.29409963e+00 -1.39529445e+01 1.39420373e+02 -5.6068 -1.3286 -0.0005 0.0002 0.0006 2.9655 10.9469 21.6510 26.4771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8661 21.1049 26.4357 38.0367 49.6815 70.1993 84.3032 112.2425 114.6258 131.5444 144.0191 165.8090 206.4591 223.1463 229.2986 249.5108 257.6567 300.4645 323.1462 338.8353 360.2272 377.1978 389.0167 422.0286 449.4390 451.6917 469.9197 501.5430 527.3163 567.8731 574.9702 583.9259 601.4876 644.0630 654.8873 679.1786 682.2393 697.4511 722.0833 747.7343 771.7536 783.4247 824.3693 837.7644 841.8448 858.3582 877.9508 885.8740 929.7397 961.7659 968.2409 974.3321 981.5994 985.4915 1029.9086 1032.4867 1039.3672 1067.0657 1078.7100 1115.5247 1124.9335 1135.5311 1166.3591 1171.2576 1206.0926 1231.5782 1250.4015 1257.9602 1265.7307 1288.9300 1296.3107 1367.3546 1368.0776 1382.4414 1391.5830 1401.8758 1424.2638 1440.6363 1462.0125 1468.1327 1479.9235 1490.8890 1492.6268 1575.5887 1582.7707 1617.1931 1627.1782 2959.9727 2999.0877 3020.2499 3096.4847 3108.4690 3147.1566 3161.4001 3168.5556 3180.4081 3181.0684 3183.4663 3185.6750 6.2852 13.8153 6.6147 10.6243 7.9767 3.9085 5.1001 1.8595 7.3645 6.0506 5.6803 6.6972 6.3937 8.7953 2.3491 1.7680 6.0788 5.1829 8.0964 7.3920 6.9088 7.1379 8.8702 4.4733 3.1437 4.3277 6.6418 9.9296 8.1009 5.2226 6.1782 8.4837 6.7968 6.8225 7.7179 4.4731 2.6280 8.3312 7.1463 5.1376 4.7477 1.4621 1.1627 1.5834 4.1830 1.5419 4.0558 1.4293 1.5151 3.6433 1.3341 1.3479 5.9430 8.1441 6.1622 2.6474 8.2570 3.0116 1.5816 1.9415 2.0735 1.4395 1.2827 1.1747 8.4828 3.5436 1.8740 4.8215 1.1395 1.3836 2.5193 2.0918 2.5327 7.3076 4.6284 1.3386 5.5275 3.3720 1.0396 1.8338 1.1712 1.2543 2.6129 8.2936 6.6978 7.0384 6.8806 1.0555 1.0363 1.1077 1.0989 1.1015 1.0874 1.0893 1.0932 1.0969 1.0961 1.0940 1.0925 0.0004 0.0036 0.0027 0.0091 0.0116 0.0113 0.0214 0.0138 0.0570 0.0617 0.0694 0.1085 0.1606 0.2580 0.0728 0.0648 0.2378 0.2757 0.4981 0.5000 0.5282 0.5984 0.7909 0.4694 0.3741 0.5202 0.8641 1.4716 1.3272 0.9923 1.2034 1.7043 1.4488 1.6674 1.9502 1.2157 0.7207 2.3877 2.1954 1.6924 1.6661 0.5287 0.4655 0.6548 1.7467 0.6693 1.8419 0.6609 0.7716 1.9856 0.7369 0.7539 3.3738 4.6601 3.8511 1.6628 5.2555 2.0204 1.0843 1.4235 1.5460 1.0936 1.0281 0.9494 7.2703 3.1667 1.7263 4.4954 1.0756 1.3544 2.4943 2.3043 2.7929 8.2284 5.2808 1.5499 6.6063 4.1233 1.3093 2.3288 1.5114 1.6426 3.4299 12.1306 9.8860 10.8454 10.7336 5.4488 5.4919 5.9533 6.2078 6.2709 6.3457 6.4145 6.4665 6.5370 6.5351 6.5325 6.5324 0.2041 0.0229 1.3823 0.8795 0.6103 1.8439 0.5573 3.0372 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