Gaussian 09 GINC-KIMIK2101 CBGUSER 000151166 EM64L-G09RevD.01 30-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.61740319999984 0 1 AuxInfo=1/0/N:14,20,18,19,12,11,8,10,9,6,15,16,7,17,13,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClFOO1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s6;s7;s9s11;s5;s9;s1s13;s2s13;s3s4s10;s15;s16;s18s19;s8;s10;s10;s11;s5;s12;s14;s14;s14;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32165.inp" -scrdir="/scratch/" chk=000151166.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151166 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 35 19 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 1 34.9688527 18.9984033 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 1.0078250 3 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 16 18 18 19 19 20 15 16 17 33 17 7 13 25 7 8 10 11 9 21 12 14 17 22 23 12 24 26 15 16 27 28 29 18 19 20 30 20 31 32 1.7276 1.3408 1.3592 0.981 1.2234 1.4121 1.4073 1.0157 1.3949 1.3948 1.4942 1.3949 1.395 1.0876 1.3951 1.4912 1.5149 1.0957 1.0978 1.3948 1.0866 1.0868 1.3979 1.3978 1.0953 1.0953 1.0944 1.3948 1.3948 1.3949 1.0872 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 13 7 7 8 5 5 6 6 6 9 8 8 12 6 6 6 17 17 22 7 7 12 9 9 11 5 5 15 9 9 9 27 27 28 1 1 13 2 2 13 3 3 4 15 15 20 16 16 20 18 18 19 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 13 25 25 8 10 10 6 11 11 9 21 21 12 14 14 17 22 23 22 23 23 12 24 24 11 26 26 15 16 16 27 28 29 28 29 29 13 18 18 13 19 19 4 10 10 20 30 30 20 31 31 19 32 32 111.8518 132.5804 113.8975 113.3031 120.0108 121.116 118.8733 120.7882 119.2156 119.9962 119.9976 120.1854 119.8169 119.99 120.0325 119.9774 113.3997 111.3389 109.2596 108.8935 107.4966 106.1282 119.9992 121.7752 118.2001 120.0062 120.6855 119.3077 121.4144 119.0066 119.579 111.0662 111.2471 110.0682 106.9747 108.7478 108.6349 121.3191 118.4702 120.2107 120.3519 119.4341 120.2141 122.9777 111.7772 125.2451 119.997 120.9333 119.0697 119.9952 119.9867 120.0181 120.004 120.0105 119.9855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 13 13 25 25 7 7 25 25 8 8 10 10 7 7 10 10 7 7 7 8 8 8 5 5 6 6 6 6 21 21 8 8 14 14 8 8 8 12 12 12 6 6 22 22 23 23 7 7 24 24 5 5 16 16 5 5 15 15 1 1 13 13 2 2 13 13 15 15 30 30 16 16 31 31 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 7 7 7 7 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 4 10 6 11 6 11 15 16 15 16 5 11 5 11 9 21 9 21 17 22 23 17 22 23 12 24 12 24 12 14 12 14 11 26 11 26 27 28 29 27 28 29 3 4 3 4 3 4 9 26 9 26 1 18 1 18 2 19 2 19 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 32 0.0065 179.9613 149.9334 -30.0517 -35.9178 144.0971 150.0632 -29.9431 -24.1121 155.8815 -179.9696 0.0155 0.0618 -179.9532 -0.0145 -179.9447 179.9548 0.0246 89.9606 -33.259 -150.1576 -90.0083 146.772 29.8734 179.9821 -1.8904 -0.0032 178.1243 0.0013 -179.9813 179.9317 -0.0508 0.011 -179.7003 179.9936 0.2823 32.8505 151.8922 -87.6405 -147.1321 -28.0904 92.3769 177.8513 -2.1951 -57.5953 122.3583 56.9705 -123.0759 -0.0101 179.7052 -178.2038 1.5114 0.002 -179.9862 -179.9916 0.0202 -0.003 179.9944 179.9907 -0.0118 179.9992 0.0062 -0.0123 179.9948 179.9929 0.0072 -0.0045 -179.9903 -0.0042 -179.9929 179.9889 0.0002 0.0126 -179.9987 179.9983 -0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 198 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9935 LenP2D= 31863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 4.69D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00686 0.01072 0.01474 0.01584 0.01643 0.01790 0.01965 0.02002 0.02091 0.02127 0.02144 0.02150 0.02150 0.02155 0.02156 0.02157 0.02157 0.02158 0.02159 0.02164 0.02214 0.02282 0.03127 0.03595 0.04878 0.05659 0.06656 0.07160 0.07259 0.09736 0.13692 0.15005 0.15787 0.15950 0.15965 0.15996 0.15998 0.16000 0.16000 0.16013 0.16030 0.16104 0.18593 0.21022 0.22117 0.22426 0.23039 0.23552 0.23672 0.23995 0.24627 0.24848 0.24985 0.25133 0.25371 0.25532 0.29687 0.30621 0.31778 0.33699 0.33792 0.34039 0.34192 0.34212 0.34311 0.34802 0.35022 0.35148 0.35175 0.35274 0.35284 0.35417 0.39464 0.41565 0.42213 0.42642 0.43536 0.44766 0.45005 0.45187 0.45976 0.46323 0.46349 0.46464 0.46498 0.47880 0.49412 0.50856 0.51209 0.54219 0.59597 0.90276 RFO step: Lambda=-2.10396286D-07. 1 2 3 0.00111995 0.00000134 0.00000000 0.00000123 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.45155 2.66508 2.63081 1.88345 2.37584 2.69749 2.64458 1.95396 2.69653 2.67138 2.88871 2.68017 2.67578 2.07424 2.68048 2.87009 2.86928 2.09308 2.07884 2.65914 2.06894 2.07260 2.69803 2.69635 2.08711 2.08723 2.09329 2.65558 2.64583 2.67092 2.06615 2.67081 2.06689 2.06640 1.91346 2.19299 2.00776 2.03622 2.08277 2.11008 2.08986 2.08401 2.12430 2.07418 2.13354 2.06928 2.08022 2.05138 2.11514 2.11639 1.95380 1.90390 1.93029 1.86959 1.90452 1.90010 2.10763 2.08419 2.09110 2.11649 2.08561 2.08099 2.13139 2.15646 1.99257 1.94822 1.94447 1.94158 1.88334 1.87204 1.87050 2.06068 2.06668 2.15582 2.06012 2.05587 2.16696 2.12540 1.96723 2.19049 2.08499 2.08723 2.11090 2.07843 2.07668 2.12769 2.08660 2.09645 2.10009 0.01484 -3.11552 2.70437 -0.47761 -0.77173 2.32947 2.50764 -0.71845 -0.29462 2.76248 3.07436 -0.02801 -0.10059 3.08023 0.02880 -3.13154 -3.07983 0.04302 1.33793 -0.72808 -2.81741 -1.83716 2.38002 0.29070 -3.09163 0.02488 0.00980 3.12630 -0.01022 3.10620 -3.13295 -0.01653 -0.00881 -3.13483 -3.12520 0.03196 0.53286 2.63966 -1.55757 -2.63485 -0.52805 1.55790 2.01393 -1.11593 -2.18297 0.97035 -0.12863 3.02470 0.00889 3.13496 -3.10751 0.01856 -0.04887 3.08970 -3.11331 0.02527 0.00567 -3.11175 3.06884 -0.04858 -3.13582 -0.00683 0.00881 3.13780 -3.08076 0.03159 0.03672 -3.13412 -0.02297 3.12829 3.13140 -0.00052 0.00140 3.13330 -3.11006 0.02184 -0.00004 -0.00010 0.00007 0.00001 -0.00001 0.00002 0.00003 -0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00005 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 -0.00003 0.00010 -0.00008 0.00004 -0.00004 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00012 -0.00003 -0.00001 -0.00002 -0.00008 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00006 -0.00003 0.00009 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00005 0.00001 -0.00007 -0.00004 -0.00002 -0.00002 -0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 0.00007 0.00002 0.00008 -0.00016 0.00002 -0.00001 -0.00001 0.00006 -0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00013 0.00003 0.00006 0.00004 -0.00009 0.00010 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00004 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00009 -0.00009 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00039 -0.00001 0.00011 0.00036 -0.00012 0.00013 -0.00046 -0.00035 -0.00027 -0.00016 0.00016 -0.00008 -0.00002 -0.00026 -0.00005 -0.00014 0.00013 0.00004 0.00039 0.00040 0.00023 0.00021 0.00022 0.00005 -0.00008 -0.00020 0.00017 0.00005 0.00009 -0.00005 0.00018 0.00004 0.00001 -0.00002 0.00014 0.00012 -0.00022 -0.00020 -0.00021 -0.00036 -0.00034 -0.00035 -0.00042 -0.00084 -0.00043 -0.00085 -0.00034 -0.00076 -0.00013 -0.00011 -0.00001 0.00002 0.00018 0.00012 0.00008 0.00002 -0.00009 -0.00015 0.00001 -0.00005 -0.00006 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00007 0.00006 0.00002 -0.00001 0.00000 -0.00002 -0.00005 -0.00003 -0.00004 -0.00002 -0.00013 -0.00021 0.00016 -0.00002 -0.00004 0.00012 0.00012 -0.00010 -0.00007 0.00001 0.00001 -0.00004 0.00005 -0.00002 -0.00003 0.00001 0.00012 0.00006 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00003 0.00001 -0.00002 0.00007 -0.00001 -0.00008 0.00000 0.00002 0.00000 0.00000 -0.00011 -0.00010 -0.00023 0.00001 -0.00008 0.00017 -0.00010 -0.00007 -0.00001 0.00009 0.00004 0.00003 -0.00006 0.00000 0.00001 -0.00001 0.00033 0.00002 0.00002 -0.00004 -0.00029 -0.00004 0.00000 -0.00002 0.00002 -0.00003 0.00005 -0.00002 0.00004 -0.00013 0.00007 0.00003 0.00004 -0.00010 0.00001 0.00005 -0.00003 0.00006 -0.00002 -0.00004 0.00000 0.00010 -0.00010 -0.00014 -0.00034 0.00048 -0.00001 0.00001 -0.00001 0.00005 0.00004 -0.00009 0.00003 0.00001 -0.00004 -0.00011 -0.00053 0.00080 0.00098 -0.00034 -0.00016 -0.00093 -0.00114 0.00027 0.00006 0.00074 0.00057 0.00070 0.00052 -0.00033 -0.00026 -0.00029 -0.00022 -0.00095 -0.00110 -0.00108 -0.00099 -0.00115 -0.00112 -0.00060 -0.00058 -0.00042 -0.00040 -0.00007 -0.00004 -0.00014 -0.00011 0.00022 0.00035 0.00020 0.00032 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-0.00014 -0.00025 0.00040 0.00000 0.00001 -0.00001 0.00005 0.00006 -0.00010 0.00003 0.00002 -0.00005 0.00028 -0.00054 0.00091 0.00134 -0.00046 -0.00003 -0.00139 -0.00149 0.00000 -0.00010 0.00090 0.00049 0.00067 0.00026 -0.00038 -0.00040 -0.00016 -0.00018 -0.00055 -0.00070 -0.00085 -0.00078 -0.00093 -0.00108 -0.00068 -0.00078 -0.00026 -0.00036 0.00002 -0.00009 0.00004 -0.00007 0.00023 0.00033 0.00034 0.00044 -0.00304 -0.00296 -0.00305 -0.00316 -0.00308 -0.00316 0.00019 -0.00066 0.00037 -0.00048 0.00023 -0.00062 -0.00011 -0.00021 -0.00001 -0.00011 0.00003 -0.00002 0.00013 0.00007 0.00027 -0.00001 0.00018 -0.00010 -0.00004 -0.00007 0.00002 -0.00002 -0.00024 -0.00008 0.00005 0.00020 -0.00008 -0.00002 -0.00004 0.00002 0.00005 -0.00001 -0.00012 -0.00018 3.45140 2.66485 2.63101 1.88345 2.37579 2.69763 2.64470 1.95384 2.69647 2.67136 2.88873 2.68011 2.67580 2.07420 2.68042 2.87007 2.86936 2.09315 2.07874 2.65909 2.06891 2.07258 2.69800 2.69644 2.08706 2.08722 2.09324 2.65564 2.64580 2.67082 2.06614 2.67080 2.06687 2.06639 1.91342 2.19291 2.00761 2.03607 2.08271 2.11024 2.08975 2.08400 2.12427 2.07424 2.13356 2.06932 2.08016 2.05138 2.11514 2.11638 1.95400 1.90395 1.93037 1.86958 1.90414 1.90016 2.10764 2.08417 2.09110 2.11647 2.08566 2.08096 2.13139 2.15638 1.99265 1.94824 1.94453 1.94145 1.88335 1.87210 1.87046 2.06074 2.06668 2.15576 2.06016 2.05594 2.16685 2.12526 1.96698 2.19089 2.08499 2.08724 2.11089 2.07848 2.07673 2.12759 2.08663 2.09647 2.10004 0.01512 -3.11606 2.70528 -0.47628 -0.77219 2.32944 2.50625 -0.71994 -0.29462 2.76238 3.07526 -0.02752 -0.09992 3.08049 0.02842 -3.13194 -3.07999 0.04283 1.33737 -0.72879 -2.81825 -1.83794 2.37909 0.28962 -3.09230 0.02410 0.00954 3.12594 -0.01020 3.10610 -3.13291 -0.01661 -0.00858 -3.13450 -3.12486 0.03240 0.52982 2.63670 -1.56062 -2.63801 -0.53113 1.55474 2.01413 -1.11659 -2.18260 0.96987 -0.12839 3.02408 0.00878 3.13475 -3.10752 0.01845 -0.04884 3.08967 -3.11318 0.02534 0.00594 -3.11176 3.06902 -0.04869 -3.13586 -0.00690 0.00882 3.13778 -3.08099 0.03151 0.03676 -3.13392 -0.02305 3.12828 3.13136 -0.00050 0.00144 3.13328 -3.11018 0.02166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000026 0.006001 0.001120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.925533e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 14 15 16 18 18 19 19 20 15 16 17 33 17 7 13 25 7 8 10 11 9 21 12 14 17 22 23 12 24 26 15 16 27 28 29 18 19 20 30 20 31 32 1.8265 1.4103 1.3922 0.9967 1.2572 1.4274 1.3995 1.034 1.4269 1.4136 1.5286 1.4183 1.416 1.0976 1.4184 1.5188 1.5184 1.1076 1.1001 1.4072 1.0948 1.0968 1.4277 1.4268 1.1045 1.1045 1.1077 1.4053 1.4001 1.4134 1.0934 1.4133 1.0937 1.0935 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 7 7 13 7 7 8 5 5 6 6 6 9 8 8 12 6 6 6 17 17 22 7 7 12 9 9 11 5 5 15 9 9 9 27 27 28 1 1 13 2 2 13 3 3 4 15 15 20 16 16 20 18 18 19 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 33 13 25 25 8 10 10 6 11 11 9 21 21 12 14 14 17 22 23 22 23 23 12 24 24 11 26 26 15 16 16 27 28 29 28 29 29 13 18 18 13 19 19 4 10 10 20 30 30 20 31 31 19 32 32 109.633 125.6488 115.036 116.667 119.334 120.8984 119.7401 119.405 121.7137 118.8418 122.2429 118.5608 119.1878 117.5352 121.1884 121.2603 111.9446 109.0855 110.5978 107.1194 109.1209 108.8678 120.7585 119.415 119.811 121.2657 119.4965 119.2318 122.1196 123.5562 114.166 111.6247 111.4098 111.2443 107.9072 107.2602 107.1716 118.0682 118.4123 123.5193 118.036 117.7925 124.1576 121.7765 112.714 125.506 119.4609 119.5896 120.9455 119.0853 118.9848 121.9078 119.5536 120.1176 120.3265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 33 33 13 13 25 25 7 7 25 25 8 8 10 10 7 7 10 10 7 7 7 8 8 8 5 5 6 6 6 6 21 21 8 8 14 14 8 8 8 12 12 12 6 6 22 22 23 23 7 7 24 24 5 5 16 16 5 5 15 15 1 1 13 13 2 2 13 13 15 15 30 30 16 16 31 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 17 17 7 7 7 7 13 13 13 13 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 4 10 6 11 6 11 15 16 15 16 5 11 5 11 9 21 9 21 17 22 23 17 22 23 12 24 12 24 12 14 12 14 11 26 11 26 27 28 29 27 28 29 3 4 3 4 3 4 9 26 9 26 1 18 1 18 2 19 2 19 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 0.8501 -178.5064 154.9489 -27.3652 -44.2169 133.469 143.677 -41.1641 -16.8803 158.2786 176.1478 -1.6048 -5.7632 176.4841 1.6502 -179.4239 -176.4612 2.4647 76.6575 -41.7161 -161.4255 -105.2613 136.3651 16.6557 -177.1371 1.4253 0.5615 179.1238 -0.5853 177.9721 -179.5047 -0.9473 -0.5048 -179.6127 -179.061 1.831 30.5305 151.2414 -89.2424 -150.966 -30.2551 89.2611 115.3899 -63.9381 -125.0748 55.5972 -7.3697 173.3023 0.5096 179.6199 -178.0471 1.0632 -2.8003 177.0267 -178.3793 1.4476 0.3247 -178.2903 175.8315 -2.7836 -179.669 -0.3911 0.5046 179.7826 -176.5143 1.81 2.1039 -179.5718 -1.316 179.2381 179.416 -0.0299 0.08 179.5247 -178.1933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.61740319999984 AuxInfo=1/0/N:14,20,18,19,12,11,8,10,9,6,15,16,7,17,13,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClFOO1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s6;s7;s9s11;s5;s9;s1s13;s2s13;s3s4s10;s15;s16;s18s19;s8;s10;s10;s11;s5;s12;s14;s14;s14;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.105045 0.000000 5.454285 6.799964 0.000000 4.922088 6.192577 2.270296 0.000000 3.041939 2.758710 4.508855 3.740463 0.000000 5.181820 3.841814 3.709198 2.839098 2.440519 0.000000 4.328266 2.828723 4.560009 3.466335 1.412085 1.394886 0.000000 6.486294 4.576807 4.498960 3.473731 3.713034 1.394802 2.416071 0.000000 7.012634 4.514231 5.810386 4.475268 4.201905 2.415985 2.789907 1.394970 0.000000 5.091422 4.682998 2.381184 2.435234 2.890587 1.494174 2.516421 2.488116 3.774928 0.000000 5.083037 2.726212 5.857704 4.469455 2.421261 2.415967 1.394886 2.789876 2.416183 3.793570 0.000000 6.407553 3.690529 6.387111 4.897064 3.700330 2.789642 2.415947 2.416116 1.395061 4.283630 1.394821 0.000000 2.729410 2.376044 5.692211 5.059751 1.407331 3.759666 2.581442 4.958537 5.250651 4.190461 3.105642 4.482911 0.000000 8.475377 5.777239 6.861595 5.540528 5.693107 3.781912 4.281123 2.500383 1.491216 4.986998 3.781606 2.499767 6.717611 0.000000 1.727623 3.643802 6.122799 5.567690 2.446566 4.883678 3.769776 6.147821 6.488746 5.091440 4.303242 5.697583 1.397938 7.962088 0.000000 4.019944 1.340810 6.735467 6.146668 2.417045 4.291764 3.101257 5.286316 5.354553 4.926203 3.216051 4.457434 1.397772 6.725897 2.416004 0.000000 4.961534 5.851405 1.359206 1.223368 3.537555 2.514998 3.360073 3.330806 4.563896 1.514866 4.585220 5.078671 4.855299 5.684711 5.452808 5.866611 0.000000 2.688434 4.130547 7.444703 6.961467 3.717339 6.145227 4.965463 7.365736 7.592011 6.395264 5.295162 6.672946 2.421169 9.035996 1.394827 2.789781 6.828291 0.000000 4.517018 2.362512 7.956200 7.432684 3.697981 5.686175 4.479115 6.663586 6.648772 6.264477 4.456922 5.651091 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4.047029 1.100074 4.604761 4.829942 5.258499 5.033059 6.308718 5.882151 2.147054 7.597968 7.243941 8.012242 2.378596 1.795834 0.000000 4.768965 2.794477 6.526208 5.146367 2.719018 3.442127 2.176107 3.898440 3.449344 4.743647 1.094833 2.170377 2.763372 4.729577 3.778014 2.833275 5.332003 4.587357 3.815683 4.596883 4.996046 4.840033 5.574547 0.000000 2.590193 3.854566 3.982590 1.987514 1.033989 2.708515 2.087094 4.057957 4.800038 2.739191 3.271646 4.456116 2.080013 6.295188 2.656266 3.367964 2.609801 4.047537 4.556895 4.828482 4.789787 2.576332 3.838030 3.567155 0.000000 7.016215 4.420192 7.081702 6.431945 4.648229 3.923311 3.442838 3.422418 2.178734 5.450485 2.165722 1.096773 5.105217 2.768252 6.224956 5.038553 6.225870 7.071419 6.015271 6.973630 4.334939 5.892398 5.905578 2.487117 5.380416 0.000000 8.884055 6.818175 5.978506 6.641687 6.301374 4.125834 4.907170 2.729387 2.182402 5.133400 4.612822 3.433201 7.377638 1.104454 8.583697 7.643129 5.860629 9.755526 8.911696 9.901029 2.525245 6.010374 4.903750 5.557102 6.632088 3.761252 0.000000 8.794699 6.446566 7.103887 7.242885 6.306709 4.627417 4.906055 3.429115 2.179763 5.959727 4.113304 2.727415 7.132783 1.104513 8.302628 7.232433 6.703162 9.325253 8.352585 9.343685 3.754846 6.705965 6.004724 4.809026 6.815725 2.526757 1.786039 0.000000 9.132265 6.034802 6.950820 7.322938 6.298613 4.360311 4.887961 3.088821 2.180131 5.515396 4.355925 3.091833 7.151164 1.107721 8.474489 7.078686 6.571655 9.492189 8.234153 9.383217 3.191393 6.143095 5.343232 5.190592 6.871414 3.205589 1.781256 1.780289 0.000000 2.889609 5.292771 8.550806 6.291887 4.638355 7.098422 5.876958 8.319828 8.554757 7.343430 6.178374 7.558635 3.472260 10.017114 2.165083 3.884228 7.237798 1.093359 3.440933 2.186870 9.249761 6.799066 8.412200 5.510302 4.736678 7.991328 10.659315 10.230854 10.483271 0.000000 5.721236 2.604225 9.132162 7.452826 4.644092 6.353325 5.166672 7.206709 7.100884 6.999836 4.987965 6.040791 3.468203 8.336896 3.894837 2.154238 7.768845 3.447346 1.093750 2.197252 8.169547 6.362677 7.816775 4.334097 5.491028 6.257967 9.236837 8.595282 8.361742 4.367033 0.000000 4.962565 4.583120 9.835955 7.776693 5.381246 7.641443 6.343367 8.708924 8.720680 8.103332 6.332495 7.593193 3.982602 10.079812 3.427219 3.420430 8.449878 2.178167 2.180352 1.093492 9.696814 7.447018 9.078320 5.528337 5.903961 7.841193 10.902311 10.266445 10.312691 2.524320 2.543702 0.000000 5.902898 7.614108 0.996681 2.392699 5.100682 4.251983 5.088797 4.850445 6.074871 3.289849 6.255006 6.671630 6.373983 7.036144 6.815359 7.543568 1.965683 8.184569 8.812612 9.098941 4.652012 3.947022 3.420704 7.027592 4.308309 7.685908 6.661275 7.734697 7.745897 8.648714 9.674741 10.154446 0.000000 0.4037802 0.2266533 0.1629507 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= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 11325 NPrTT= 57749 LenC2= 9912 LenP2D= 31752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.09D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 228 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1342.90020800674 -1342.89628368343 0.003924323311 -1343.17921625092 -0.282932567491 -1342.92552763529 0.253688615624 -1343.27945514014 -0.353927504846 -1343.30348370971 -0.024028569576 -1343.30606992375 -0.002586214032 -1343.30627080909 -0.000200885345 -1343.30628475341 -0.000013944319 -1343.30643513830 -0.000150384894 -1343.30643488535 0.000000252952 -1343.30643556977 -0.000000684415 -1343.30643574255 -0.000000172780 -1343.30643578807 -0.000000045524 -1343.30643579312 -0.000000005053 -1343.30643579335 -0.000000000225 -1343.30643579339 -0.000000000038 -1343.30643579342 -0.000000000029 -1343.30643579 18 1.339095384617e+03 -6.429063244594e+03 2.111052922148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 2818572288 MDV= 2440384869 LenX= 2440384869 LenY= 2440329672 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.57409234e-01 -1.55821854e-01 -5.04541910e-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 17 9 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 1 -0.015072611 -0.036376868 0.017403265 -0.029894487 0.027066450 -0.021071028 0.000646725 -0.017053992 -0.026178296 -0.006215553 -0.000186720 0.042143234 0.003160730 -0.025339562 -0.003270101 -0.008359297 -0.012579123 -0.009279737 0.024080123 0.007762233 0.003858510 0.002924925 0.000569656 0.002606791 -0.013791388 0.006932677 0.002262894 -0.001952372 -0.002335909 -0.007721672 -0.000191425 0.014399151 0.009547008 0.009599727 0.000629516 0.002396726 -0.047569717 0.005290069 0.004206614 -0.007336626 0.003152145 0.003091350 0.023138322 0.022062761 -0.010858245 0.048125244 -0.013239396 0.011418759 0.007615415 0.018276569 -0.016310037 0.009101677 -0.006198876 0.001995860 -0.001130083 0.012609079 -0.005098298 0.008535220 0.002391156 -0.000516708 -0.004840838 -0.002625501 -0.002249279 0.004979475 -0.003674103 -0.004763365 -0.002760925 -0.002606403 -0.004621132 0.006037279 -0.001504198 0.001025210 0.000462465 -0.006954712 0.003131879 -0.001229027 0.005357112 0.002975758 -0.006187985 -0.001721890 -0.001683881 -0.000144084 0.005456466 0.003160074 -0.004160917 0.006428339 -0.005116741 0.001064183 -0.004848609 0.002658377 -0.000596173 0.005494711 -0.003232788 0.004994412 0.001211363 -0.000177961 -0.003032416 -0.007843588 0.008266960 0.048125244 0.013080912 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1343.33500476656 -1343.33531075930 -0.000305992740 -1343.33530426071 0.000006498595 -1343.33531337437 -0.000009113666 -1343.33539305179 -0.000079677413 -1343.33539240588 0.000000645906 -1343.33539339838 -0.000000992499 -1343.33539348395 -0.000000085572 -1343.33539355337 -0.000000069415 -1343.33539355594 -0.000000002570 -1343.33539355617 -0.000000000233 -1343.33539355618 -0.000000000009 -1343.33539355618 -0.000000000002 -1343.33539356 13 1.337778376770e+03 -6.405357450736e+03 2.100190821065e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384676240. IVT= 186160 IEndB= 186160 NGot= 2818572288 MDV= 2440384869 LenX= 2440384869 LenY= 2440329672 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= 27495 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.707513 -24.275531 -18.828012 -18.782895 -14.024368 -10.054607 -9.993334 -9.971899 -9.970724 -9.948491 -9.929011 -9.922437 -9.922189 -9.921451 -9.919625 -9.911551 -9.903797 -9.902820 -9.902002 -9.891205 -9.186444 -7.012195 -6.998411 -6.998200 -1.104373 -1.034220 -0.952711 -0.876451 -0.809358 -0.776953 -0.766417 -0.730145 -0.701220 -0.679820 -0.672503 -0.658347 -0.617790 -0.581864 -0.570693 -0.561992 -0.541126 -0.522342 -0.493284 -0.485956 -0.463624 -0.455095 -0.441403 -0.435570 -0.429412 -0.422022 -0.410688 -0.404024 -0.397022 -0.395749 -0.380238 -0.371355 -0.362995 -0.361791 -0.359797 -0.353935 -0.349969 -0.340825 -0.337617 -0.323512 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5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74384 1.22401 0.97482 1.00991 1.08925 0.93300 1.80183 1.78770 1.79784 0.22717 0.22863 0.22806 0.91349 0.73027 0.85685 0.93053 0.68415 0.88303 1.13099 0.86131 1.02649 0.91911 1.28979 1.31248 1.31264 0.42924 0.45060 0.45868 1.13238 0.85935 0.95810 0.88161 1.14349 1.09165 1.20709 0.37205 0.31551 0.43833 1.13252 0.85919 0.97334 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0.235395 0.254418 0.254765 0.237880 0.381249 0.00000 -3.81894602e-01 7.09257559e-02 -1.20711851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9707 0.1803 -0.3068 1.0339 -102.1284 -114.3773 -125.1851 6.9125 0.0171 3.9197 11.7686 -0.4804 -11.2881 6.9125 0.0171 3.9197 3.1014 29.0450 -27.4184 -58.7571 29.7812 -1.9649 -22.3288 15.8863 4.2040 -0.6953 -4863.6325 -2416.4315 -614.3630 229.9109 -125.6069 358.1917 51.0090 -134.0745 65.7543 -1192.8834 -1031.5130 -543.2587 -57.0208 -115.8893 61.6775 0 -1343.3353936 3.803E-9 3.338E-5 8.7496341,-0.3571752,-8.3924588,5.1392785,0.0127272,2.9142243 C01 [X(C15H13Cl1F1N1O2)] -0.3818946 0.0709258 -0.1207119 @ 0.000014444 0.000034482 -0.000017695 0.000069738 -0.000055075 0.000044159 -0.000048140 -0.000039771 -0.000001847 -0.000024103 -0.000068305 -0.000008171 0.000015572 -0.000024572 -0.000049492 0.000052010 -0.000022217 0.000012839 -0.000064121 0.000006062 0.000048337 0.000001449 -0.000025699 -0.000000209 0.000001366 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AuxInfo=1/0/N:14,20,18,19,12,11,8,10,9,6,15,16,7,17,13,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClFOO1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s6;s7;s9s11;s5;s9;s1s13;s2s13;s3s4s10;s15;s16;s18s19;s8;s10;s10;s11;s5;s12;s14;s14;s14;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000151166 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H13ClFNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.61740319999984 0 1 AuxInfo=1/0/N:14,20,18,19,12,11,8,10,9,6,15,16,7,17,13,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClFOO1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s6;s7;s9s11;s5;s9;s1s13;s2s13;s3s4s10;s15;s16;s18s19;s8;s10;s10;s11;s5;s12;s14;s14;s14;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24427.inp" -scrdir="/scratch/" chk=000151166-Freq.chk nprocshared=12 mem=21GB #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 000151166 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 35 19 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 1 34.9688527 18.9984033 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 1.0078250 3 1 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 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 (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| 0.000163 0.000049 0.179602 0.030104 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.520559e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1624.0528514181 234 544 234 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 33 33 33 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 0 280.61740319999984 AuxInfo=1/0/N:14,20,18,19,12,11,8,10,9,6,15,16,7,17,13,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClFOO1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s6;s7;s9s11;s5;s9;s1s13;s2s13;s3s4s10;s15;s16;s18s19;s8;s10;s10;s11;s5;s12;s14;s14;s14;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.228454 0.000000 5.944546 6.941118 0.000000 3.629394 5.647157 2.315645 0.000000 3.061793 2.864365 4.638412 2.910478 0.000000 5.232889 3.899531 3.481827 3.119959 2.464531 0.000000 4.313671 2.917666 4.480736 3.341631 1.427448 1.426942 0.000000 6.497973 4.679700 4.051045 4.254844 3.752004 1.413632 2.451721 0.000000 7.004566 4.713413 5.356062 5.313289 4.295029 2.477721 2.868708 1.415963 0.000000 5.268075 4.652652 2.424037 2.470518 2.916400 1.528641 2.571606 2.545395 3.865047 0.000000 5.017215 2.930028 5.675274 4.593280 2.485483 2.449539 1.418285 2.803881 2.462506 3.860622 0.000000 6.333933 3.908289 6.034073 5.427544 3.769895 2.826599 2.456207 2.423624 1.418448 4.353829 1.407156 0.000000 2.797933 2.432383 5.968960 4.064329 1.399452 3.750348 2.514874 4.944662 5.256232 4.227663 3.040357 4.436234 0.000000 8.482419 6.001109 6.322591 6.633992 5.813782 3.868395 4.387334 2.557146 1.518786 5.097598 3.857517 2.560190 6.749344 0.000000 1.826479 3.692176 6.597402 4.422705 2.474178 4.934079 3.743114 6.173214 6.500140 5.233058 4.227375 5.631995 1.427734 7.993053 0.000000 4.090319 1.410301 7.021303 5.329539 2.490348 4.354723 3.131069 5.365713 5.473090 4.976939 3.271112 4.534631 1.426845 6.870912 2.396301 0.000000 4.744476 5.657211 1.392166 1.257243 3.261704 2.525259 3.269407 3.496438 4.747137 1.518358 4.563727 5.159237 4.578865 5.959463 5.238774 5.649735 0.000000 2.784483 4.199820 7.975946 5.794980 3.773663 6.214724 4.961290 7.411023 7.619792 6.545262 5.238254 6.621381 2.495816 9.079412 1.405271 2.791088 6.616642 0.000000 4.628116 2.406375 8.338138 6.527975 3.784556 5.753685 4.503334 6.733841 6.736821 6.341116 4.474780 5.684824 2.497910 8.077273 2.801798 1.400113 6.954598 2.442489 0.000000 4.106930 3.700237 8.763226 6.726510 4.287781 6.561928 5.269912 7.653580 7.720818 7.026079 5.337226 6.640212 2.889137 9.114534 2.434377 2.425220 7.374539 1.413390 1.413334 0.000000 7.286971 5.598532 3.801328 4.598566 4.625816 2.164908 3.439700 1.097638 2.173859 2.721497 3.901474 3.421574 5.883993 2.758979 7.087763 6.331927 3.616400 8.359251 7.711534 8.634514 0.000000 4.988094 4.158070 3.163175 2.751775 2.681392 2.161197 2.750379 3.343760 4.544458 1.107608 4.105185 4.820027 3.781839 5.846461 4.768549 4.430656 2.126570 5.987071 5.723586 6.400955 3.628393 0.000000 6.349722 5.375273 2.433168 3.323725 3.976106 2.174882 3.458910 2.644494 4.047029 1.100075 4.604761 4.829942 5.258499 5.033059 6.308718 5.882151 2.147054 7.597968 7.243942 8.012243 2.378596 1.795834 0.000000 4.768965 2.794477 6.526209 5.146367 2.719018 3.442128 2.176108 3.898441 3.449344 4.743648 1.094834 2.170377 2.763372 4.729576 3.778014 2.833275 5.332004 4.587357 3.815682 4.596883 4.996046 4.840033 5.574548 0.000000 2.590193 3.854566 3.982591 1.987515 1.033989 2.708515 2.087094 4.057957 4.800037 2.739191 3.271646 4.456117 2.080013 6.295188 2.656266 3.367963 2.609802 4.047537 4.556894 4.828482 4.789786 2.576333 3.838030 3.567155 0.000000 7.016215 4.420192 7.081703 6.431945 4.648230 3.923311 3.442838 3.422418 2.178734 5.450485 2.165722 1.096772 5.105217 2.768252 6.224956 5.038553 6.225870 7.071419 6.015271 6.973629 4.334939 5.892398 5.905578 2.487117 5.380416 0.000000 8.884055 6.818175 5.978506 6.641687 6.301375 4.125835 4.907170 2.729388 2.182402 5.133401 4.612822 3.433201 7.377638 1.104454 8.583698 7.643130 5.860629 9.755527 8.911696 9.901029 2.525245 6.010374 4.903750 5.557103 6.632088 3.761253 0.000000 8.794699 6.446566 7.103887 7.242885 6.306710 4.627417 4.906055 3.429115 2.179763 5.959727 4.113304 2.727415 7.132783 1.104513 8.302628 7.232433 6.703161 9.325253 8.352585 9.343685 3.754846 6.705965 6.004723 4.809027 6.815725 2.526758 1.786039 0.000000 9.132265 6.034802 6.950820 7.322938 6.298613 4.360312 4.887961 3.088821 2.180132 5.515396 4.355925 3.091833 7.151164 1.107721 8.474489 7.078686 6.571654 9.492189 8.234153 9.383217 3.191393 6.143095 5.343232 5.190593 6.871414 3.205589 1.781257 1.780288 0.000000 2.889609 5.292771 8.550807 6.291887 4.638355 7.098422 5.876958 8.319828 8.554756 7.343430 6.178374 7.558635 3.472260 10.017114 2.165083 3.884227 7.237799 1.093359 3.440932 2.186870 9.249761 6.799067 8.412200 5.510302 4.736678 7.991328 10.659315 10.230854 10.483271 0.000000 5.721236 2.604224 9.132162 7.452826 4.644092 6.353325 5.166673 7.206709 7.100884 6.999836 4.987965 6.040791 3.468203 8.336895 3.894837 2.154238 7.768845 3.447347 1.093750 2.197252 8.169546 6.362677 7.816775 4.334097 5.491028 6.257967 9.236837 8.595282 8.361742 4.367033 0.000000 4.962564 4.583120 9.835955 7.776693 5.381246 7.641443 6.343367 8.708924 8.720679 8.103332 6.332494 7.593193 3.982601 10.079812 3.427218 3.420429 8.449878 2.178167 2.180352 1.093491 9.696813 7.447018 9.078321 5.528337 5.903960 7.841193 10.902311 10.266445 10.312691 2.524319 2.543703 0.000000 5.902899 7.614109 0.996680 2.392700 5.100682 4.251983 5.088796 4.850446 6.074871 3.289849 6.255006 6.671631 6.373984 7.036144 6.815359 7.543568 1.965683 8.184570 8.812612 9.098941 4.652013 3.947022 3.420704 7.027593 4.308310 7.685908 6.661275 7.734697 7.745897 8.648715 9.674741 10.154446 0.000000 C15H13ClFNO2 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 0 280.61740319999984 AuxInfo=1/0/N:14,20,18,19,12,11,8,10,9,6,15,16,7,17,13,1,2,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1/rA:33ClFOO1NC3C3C3C3CC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s8;s6;s7;s9s11;s5;s9;s1s13;s2s13;s3s4s10;s15;s16;s18s19;s8;s10;s10;s11;s5;s12;s14;s14;s14;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4037802 0.2266533 0.1629507 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= 11325 NPrTT= 57749 LenC2= 9912 LenP2D= 31752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 5.09D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 229 229 229 229 229 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1342.97449869095 -1342.96723613752 0.007262553430 -1343.21251294184 -0.245276804317 -1343.15986417407 0.052648767771 -1343.32248391298 -0.162619738909 -1343.33279676231 -0.010312849331 -1343.33485579545 -0.002059033143 -1343.33523048386 -0.000374688411 -1343.33524934413 -0.000018860272 -1343.33540604080 -0.000156696668 -1343.33540582643 0.000000214375 -1343.33540643053 -0.000000604103 -1343.33540660303 -0.000000172504 -1343.33540663938 -0.000000036347 -1343.33540664259 -0.000000003214 -1343.33540664282 -0.000000000223 -1343.33540664286 -0.000000000045 -1343.33540664290 -0.000000000035 -1343.33540664 18 1.337778242376e+03 -6.405357291290e+03 2.100190790853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384677560. IVT= 187480 IEndB= 187480 NGot= 2818572288 MDV= 2440383549 LenX= 2440383549 LenY= 2440328352 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= 27495 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 2818571720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384500013. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 6.48D+02 1.63D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.43D+02 2.83D+00. 99 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.56D-01 7.60D-02. 99 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 4.33D-04 2.32D-03. 83 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.10D-07 3.44D-05. 16 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.47D-11 2.98D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 2.64D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 498 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.889 0.221 198.715 -4.153 -3.099 113.627 508.334 -4.404 373.237 -30.133 -12.725 206.251 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2283.500S Sat Sep 2 18:07:05 2017 -100.70751 -24.27553 -18.82801 -18.78290 -14.02437 -10.05461 -9.99334 -9.97190 -9.97072 -9.94849 -9.92901 -9.92244 -9.92220 -9.92146 -9.91963 -9.91154 -9.90380 -9.90281 -9.90200 -9.89120 -9.18645 -7.01220 -6.99841 -6.99820 -1.10437 -1.03422 -0.95271 -0.87645 -0.80936 -0.77695 -0.76642 -0.73014 -0.70122 -0.67982 -0.67250 -0.65835 -0.61779 -0.58186 -0.57069 -0.56199 -0.54113 -0.52234 -0.49329 -0.48596 -0.46362 -0.45510 -0.44140 -0.43557 -0.42941 -0.42202 -0.41069 -0.40402 -0.39702 -0.39575 -0.38024 -0.37135 -0.36299 -0.36179 -0.35980 -0.35394 -0.34997 -0.34083 -0.33762 -0.32351 -0.31351 -0.30956 -0.30055 -0.29089 -0.28802 -0.28079 -0.27340 -0.25400 -0.22582 -0.22395 -0.22090 -0.17476 -0.06853 -0.04978 -0.04627 -0.03652 -0.02488 -0.01802 0.02607 0.05713 0.07892 0.08618 0.09769 0.10320 0.10482 0.12050 0.12648 0.13048 0.13458 0.14192 0.14280 0.14764 0.15165 0.15879 0.16748 0.17203 0.17847 0.19084 0.19698 0.20600 0.21150 0.21940 0.22751 0.23554 0.24536 0.24614 0.25361 0.26009 0.27095 0.27718 0.28324 0.29605 0.30635 0.31357 0.32367 0.32845 0.34147 0.34225 0.34491 0.35051 0.35308 0.35953 0.36447 0.36700 0.37409 0.37600 0.38449 0.38991 0.39437 0.40383 0.40780 0.41181 0.41582 0.42151 0.42375 0.43387 0.43874 0.45550 0.46259 0.47004 0.48162 0.48726 0.50036 0.52372 0.53475 0.54075 0.54570 0.56019 0.56998 0.58180 0.59452 0.60244 0.61578 0.63168 0.63403 0.63898 0.64574 0.65731 0.67129 0.70072 0.70827 0.71548 0.73551 0.75906 0.78060 0.79251 0.80141 0.80899 0.86524 0.87241 0.88461 0.89599 0.90630 0.91705 0.92178 0.93826 0.95164 0.96319 0.97233 0.99189 0.99290 1.01829 1.03234 1.04032 1.04273 1.05191 1.06646 1.08739 1.11189 1.12501 1.12944 1.16685 1.18174 1.21241 1.22642 1.23852 1.25265 1.27969 1.33137 1.36562 1.41089 1.46503 1.56766 1.60706 1.66750 1.96453 5.87659 5.91054 5.93202 8.84318 22.25171 22.31775 22.41855 22.53868 22.54064 22.55331 22.58954 22.62592 22.63053 22.63772 22.64948 22.68495 22.72196 22.75623 22.80022 31.56931 41.43445 41.50987 53.00256 217.74794 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 Cl F 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 H -0.044375 -0.191307 -0.399566 -0.260299 -0.499009 0.313333 0.254471 -0.565772 0.460581 -0.650509 -0.316140 -0.408751 0.392630 -0.814325 -0.327858 0.229793 0.233076 -0.239817 -0.365089 -0.214149 0.238296 0.265120 0.252197 0.247377 0.367414 0.230849 0.223823 0.224275 0.235387 0.254449 0.254742 0.237895 0.381258 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 Cl F O O N C C C C C C C C C C C C C C C -0.044375 -0.191307 -0.018308 -0.260299 -0.131594 0.313333 0.254471 -0.327475 0.460581 -0.133192 -0.068763 -0.177902 0.392630 -0.130839 -0.327858 0.229793 0.233076 0.014632 -0.110347 0.023746 0.00000 -3.93778929e-01 -3.60440683e-02 9.49712856e-02 2.79888617e+02 2.21004708e-01 1.98715493e+02 -4.15315053e+00 -3.09916268e+00 1.13626976e+02 -21.1921 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