Gaussian 09 GINC-KIMIK2062 CBGUSER 000019206 EM64L-G09RevD.01 24-Apr-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 386.55579999999975 0 1 AuxInfo=1/0/N:25,23,24,18,20,21,15,19,14,13,10,16,12,11,17,22,1,2,3,6,8,7,9,4,5/E:(2,3)(5,6)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1,25.1/rA:34ClClClO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;;s6s7s10;s6s8;s12;s10;s10;s9s14;s7s8;s15;s16s18;s13;s13;s1s2s3s17;s20;s21;s23s24;s14;s15;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17926.inp" -scrdir="/scratch/" chk=000019206.chk nprocshared=4 mem=3GB #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 000019206 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 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 7 7 8 8 9 10 10 10 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 23 23 24 24 25 22 22 22 9 9 11 12 11 17 12 17 16 11 14 15 13 20 21 16 26 18 27 19 22 19 28 29 23 30 24 31 25 32 25 33 34 1.8105 1.8085 1.8097 1.2548 1.2547 1.3428 1.3394 1.3428 1.3427 1.3395 1.3427 1.4202 1.4398 1.3983 1.3982 1.447 1.395 1.3949 1.395 1.0884 1.3948 1.0877 1.395 1.4911 1.3949 1.0861 1.087 1.3948 1.0873 1.3949 1.0874 1.3949 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 4 4 5 11 11 14 6 6 7 6 6 8 12 12 20 10 10 16 10 10 18 9 9 14 7 7 8 15 15 19 16 16 18 13 13 23 13 13 24 1 1 1 2 2 3 20 20 25 21 21 25 23 23 24 6 7 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 12 17 17 5 16 16 14 15 15 7 10 10 8 13 13 20 21 21 16 26 26 18 27 27 14 19 19 8 22 22 19 28 28 18 29 29 23 30 30 24 31 31 2 3 17 3 17 17 25 32 32 25 33 33 24 34 34 113.0808 113.3685 113.0752 122.0443 118.9722 118.9835 120.2205 120.267 119.5124 126.6313 116.688 116.6806 127.207 116.4103 116.3827 119.9875 120.0145 119.998 120.2409 119.528 120.2276 120.2555 121.5541 118.1882 120.023 119.9828 119.9942 126.6372 116.6771 116.6856 119.993 120.003 120.0038 120.004 122.0344 117.9616 120.0023 121.7595 118.2356 120.0004 121.7639 118.2331 105.5781 107.8821 110.8268 105.785 115.728 110.6034 119.997 120.0289 119.9739 119.9991 120.0236 119.9772 120.0032 119.9981 119.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 12 12 11 11 17 17 11 11 17 17 12 12 4 4 5 5 14 14 15 15 11 11 15 15 11 11 14 14 6 6 8 8 12 12 21 21 12 12 20 20 10 10 26 26 10 10 27 27 9 9 14 14 7 7 7 8 8 8 15 15 28 28 13 13 30 30 13 13 31 31 20 20 32 32 21 21 33 33 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 11 11 12 12 11 11 17 17 12 12 17 17 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 20 20 20 20 21 21 21 21 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 10 8 13 6 10 8 22 6 13 7 22 14 19 14 19 6 7 6 7 16 26 16 26 18 27 18 27 20 21 20 21 23 30 23 30 24 31 24 31 9 19 9 19 19 28 19 28 18 29 18 29 1 2 3 1 2 3 16 29 16 29 25 32 25 32 25 33 25 33 24 34 24 34 23 34 23 34 -0.0157 -179.9341 0.0114 179.9566 0.0129 179.9313 -0.0051 -179.9438 -0.005 -179.9503 0.0015 179.9402 179.9921 -0.0017 -0.0222 179.984 149.9278 -29.9989 -30.0013 150.072 -179.9303 -0.6122 -0.0007 179.3174 179.926 -0.6342 -0.0035 179.4363 29.9921 -150.018 -150.0566 29.9333 179.9937 0.599 0.0038 -179.3909 -179.9822 0.6124 0.0077 -179.3978 179.9996 -0.0066 0.6863 -179.3199 0.0151 179.8659 -179.4433 0.4075 -179.988 0.033 0.0182 -179.9607 -120.0609 0.0879 120.3365 59.9942 -179.8571 -59.6085 -0.0225 179.9574 -179.8732 0.1066 -0.0098 -179.8698 179.4061 -0.454 -0.0134 -179.8733 179.4129 -0.447 0.0041 -179.9848 179.8642 -0.1247 0.0075 179.9964 179.8674 -0.1437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 204 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 34 34 34 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= 16290 NPrTT= 82359 LenC2= 12872 LenP2D= 39276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.00D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00442 0.00606 0.01456 0.01934 0.01943 0.01954 0.02097 0.02123 0.02138 0.02140 0.02148 0.02154 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02162 0.02171 0.02334 0.02449 0.02482 0.03191 0.03768 0.04538 0.09745 0.10752 0.12100 0.14759 0.15985 0.15999 0.16000 0.16000 0.16000 0.16002 0.16009 0.16021 0.21668 0.22000 0.22002 0.22044 0.22701 0.23485 0.23690 0.24854 0.24949 0.24994 0.25000 0.25001 0.25003 0.25009 0.25022 0.25030 0.25046 0.25140 0.25305 0.25520 0.26136 0.28520 0.30909 0.34993 0.35069 0.35094 0.35127 0.35174 0.35264 0.35269 0.35271 0.35361 0.36233 0.38774 0.39979 0.41805 0.42242 0.42250 0.42382 0.43072 0.46023 0.46327 0.46432 0.46469 0.46476 0.46479 0.46521 0.49016 0.51966 0.52189 0.56195 0.56620 0.57525 0.62137 0.81226 0.81598 RFO step: Lambda=-2.08493393D-08. 1 2 0.00087184 0.00000038 0.00000031 0.00000012 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.53482 3.47861 3.51866 2.43960 2.43515 2.57866 2.60192 2.60793 2.55785 2.60161 2.56442 2.81506 2.80201 2.67758 2.68535 2.78889 2.68730 2.68810 2.65712 2.06515 2.66505 2.06664 2.66953 2.90300 2.66655 2.06786 2.06584 2.66175 2.06685 2.66180 2.06702 2.67634 2.06955 2.67615 2.06932 2.07060 2.03554 2.00551 2.01788 2.16884 2.05450 2.05985 2.08852 2.10223 2.09243 2.16224 2.07336 2.04758 2.14541 2.07553 2.06225 2.10090 2.09252 2.08977 2.06759 2.10263 2.11296 2.10080 2.06712 2.11526 2.07307 2.07114 2.13897 2.19976 2.06334 2.01990 2.10084 2.09373 2.08861 2.06573 2.08528 2.13217 2.09491 2.07340 2.11488 2.09380 2.07157 2.11781 1.90165 1.89962 1.88221 1.90070 1.96687 1.91174 2.09588 2.09337 2.09393 2.09683 2.09205 2.09431 2.09519 2.09385 2.09415 -0.00520 3.13756 0.00350 -3.13882 0.00090 3.14134 0.00580 3.12543 0.00227 -3.13860 -0.00731 -3.12742 3.14032 -0.00106 -0.00131 3.14049 3.13443 -0.00607 -0.00698 3.13570 3.14126 0.00002 -0.00051 3.14143 -3.14118 0.00022 0.00059 -3.14120 0.00502 -3.13586 -3.13727 0.00503 -3.14130 0.00034 -0.00041 3.14123 3.14139 -0.00029 0.00049 -3.14118 -3.14137 0.00001 -0.00013 3.14125 -0.00016 3.14133 -3.14155 -0.00006 -3.14140 0.00044 0.00041 -3.14094 -1.96095 0.13865 2.25741 1.16093 -3.02265 -0.90389 -0.00033 3.14101 3.14136 -0.00048 0.00006 3.14157 -3.14158 -0.00007 -0.00023 3.14159 3.14144 0.00008 0.00020 3.14157 -3.14130 0.00007 -0.00012 -3.14149 3.14125 -0.00012 0.00001 0.00003 -0.00003 0.00004 0.00004 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -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 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00001 0.00009 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00005 -0.00005 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00003 -0.00004 -0.00004 0.00001 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00005 -0.00006 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00020 -0.00001 -0.00002 -0.00014 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00023 0.00013 -0.00012 -0.00034 -0.00007 0.00003 -0.00024 0.00012 -0.00015 0.00008 0.00034 -0.00001 -0.00047 -0.00044 -0.00047 -0.00044 -0.00033 -0.00042 -0.00032 -0.00041 0.00002 0.00006 0.00001 0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00032 -0.00030 -0.00053 -0.00051 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00004 -0.00007 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00006 -0.00165 -0.00155 -0.00168 -0.00133 -0.00123 -0.00136 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00009 0.00012 -0.00015 0.00004 0.00005 0.00003 -0.00001 -0.00004 0.00001 0.00002 -0.00002 -0.00009 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00007 -0.00007 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00017 0.00004 0.00009 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00011 -0.00004 -0.00004 -0.00010 -0.00009 0.00006 -0.00001 -0.00012 -0.00004 0.00001 0.00007 0.00018 -0.00045 -0.00046 -0.00047 -0.00048 -0.00003 -0.00017 -0.00002 -0.00017 0.00002 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2.56441 2.81492 2.80202 2.67758 2.68537 2.78893 2.68730 2.68809 2.65713 2.06515 2.66506 2.06663 2.66955 2.90301 2.66656 2.06787 2.06584 2.66176 2.06684 2.66181 2.06702 2.67635 2.06955 2.67616 2.06932 2.07060 2.03553 2.00554 2.01790 2.16882 2.05450 2.05986 2.08850 2.10226 2.09243 2.16224 2.07335 2.04760 2.14542 2.07552 2.06225 2.10089 2.09253 2.08977 2.06764 2.10259 2.11296 2.10077 2.06714 2.11528 2.07310 2.07118 2.13891 2.19972 2.06342 2.01986 2.10086 2.09374 2.08858 2.06575 2.08532 2.13212 2.09491 2.07341 2.11487 2.09380 2.07158 2.11780 1.90163 1.89961 1.88224 1.90073 1.96694 1.91165 2.09588 2.09334 2.09396 2.09684 2.09202 2.09433 2.09518 2.09385 2.09415 -0.00486 3.13765 0.00334 -3.13926 0.00074 3.14143 0.00555 3.12543 0.00208 -3.13851 -0.00690 -3.12726 3.13940 -0.00197 -0.00224 3.13957 3.13407 -0.00666 -0.00732 3.13513 3.14130 0.00006 -0.00048 3.14146 -3.14120 0.00022 0.00059 -3.14117 0.00446 -3.13641 -3.13809 0.00422 -3.14129 0.00034 -0.00042 3.14122 3.14139 -0.00030 0.00051 -3.14118 -3.14141 -0.00005 -0.00017 3.14119 -0.00016 3.14131 -3.14157 -0.00011 -3.14135 0.00049 0.00048 -3.14087 -1.96198 0.13766 2.25644 1.16012 -3.02342 -0.90465 -0.00037 3.14097 3.14135 -0.00050 0.00006 3.14156 -3.14157 -0.00008 -0.00024 3.14158 3.14145 0.00008 0.00021 3.14157 -3.14129 0.00007 -0.00012 -3.14148 3.14125 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000008 0.005595 0.000872 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.070651e-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 5 6 6 7 7 8 8 9 10 10 10 12 13 13 14 14 15 15 16 17 18 18 19 20 20 21 21 23 23 24 24 25 22 22 22 9 9 11 12 11 17 12 17 16 11 14 15 13 20 21 16 26 18 27 19 22 19 28 29 23 30 24 31 25 32 25 33 34 1.8705 1.8408 1.862 1.291 1.2886 1.3646 1.3769 1.3801 1.3536 1.3767 1.357 1.4897 1.4828 1.4169 1.421 1.4758 1.4221 1.4225 1.4061 1.0928 1.4103 1.0936 1.4127 1.5362 1.4111 1.0943 1.0932 1.4085 1.0937 1.4086 1.0938 1.4163 1.0952 1.4162 1.095 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 4 4 5 11 11 14 6 6 7 6 6 8 12 12 20 10 10 16 10 10 18 9 9 14 7 7 8 15 15 19 16 16 18 13 13 23 13 13 24 1 1 1 2 2 3 20 20 25 21 21 25 23 23 24 6 7 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 12 17 17 5 16 16 14 15 15 7 10 10 8 13 13 20 21 21 16 26 26 18 27 27 14 19 19 8 22 22 19 28 28 18 29 29 23 30 30 24 31 31 2 3 17 3 17 17 25 32 32 25 33 33 24 34 34 116.628 114.9074 115.616 124.2653 117.714 118.0207 119.6635 120.449 119.8875 123.8873 118.795 117.3176 122.9228 118.9189 118.1583 120.3724 119.8928 119.7348 118.4644 120.4721 121.0635 120.367 118.4372 121.1957 118.7782 118.6676 122.5541 126.0368 118.2206 115.7316 120.3692 119.9622 119.6686 118.3576 119.4779 122.1645 120.0292 118.797 121.1738 119.966 118.6924 121.3416 108.9566 108.8404 107.8425 108.9022 112.6934 109.5346 120.085 119.9414 119.9736 120.1395 119.8657 119.9949 120.0454 119.9687 119.9859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 12 12 11 11 17 17 11 11 17 17 12 12 4 4 5 5 14 14 15 15 11 11 15 15 11 11 14 14 6 6 8 8 12 12 21 21 12 12 20 20 10 10 26 26 10 10 27 27 9 9 14 14 7 7 7 8 8 8 15 15 28 28 13 13 30 30 13 13 31 31 20 20 32 32 21 21 33 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 11 11 12 12 11 11 17 17 12 12 17 17 16 16 16 16 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 20 20 20 20 21 21 21 21 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 10 8 13 6 10 8 22 6 13 7 22 14 19 14 19 6 7 6 7 16 26 16 26 18 27 18 27 20 21 20 21 23 30 23 30 24 31 24 31 9 19 9 19 19 28 19 28 18 29 18 29 1 2 3 1 2 3 16 29 16 29 25 32 25 32 25 33 25 33 24 34 24 34 23 34 23 -0.298 179.769 0.2008 -179.8412 0.0514 179.9853 0.3321 179.0738 0.1299 -179.8285 -0.4187 -179.188 179.9273 -0.0609 -0.0748 179.9371 179.5897 -0.3477 -0.4001 179.6625 179.981 0.0011 -0.0291 179.991 -179.9765 0.0124 0.0338 -179.9774 0.2877 -179.6718 -179.7522 0.2883 -179.9831 0.0196 -0.0235 179.9792 179.9881 -0.0165 0.0283 -179.9763 -179.9872 0.0005 -0.0074 179.9803 -0.0092 179.9849 -179.9978 -0.0036 -179.9887 0.0252 0.0236 -179.9625 -112.3542 7.9443 129.3403 66.5164 -173.1851 -51.7891 -0.0189 179.9668 179.9869 -0.0274 0.0036 179.9985 -179.9992 -0.0043 -0.0133 179.9998 179.9915 0.0046 0.0115 179.9987 -179.9834 0.0038 -0.0067 -179.9939 179.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 386.55579999999975 AuxInfo=1/0/N:25,23,24,18,20,21,15,19,14,13,10,16,12,11,17,22,1,2,3,6,8,7,9,4,5/E:(2,3)(5,6)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1,25.1/rA:34ClClClO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;;s6s7s10;s6s8;s12;s10;s10;s9s14;s7s8;s15;s16s18;s13;s13;s1s2s3s17;s20;s21;s23s24;s14;s15;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882258 0.000000 2.926670 2.885589 0.000000 9.638280 7.497338 9.263972 0.000000 8.037445 5.622834 7.371819 2.195273 0.000000 5.105283 5.217957 5.097900 7.041158 6.226368 0.000000 3.719129 2.910866 3.717440 6.288469 4.916200 2.399494 0.000000 3.125407 4.036431 3.116215 8.533058 7.198344 2.399603 2.399517 0.000000 8.443860 6.303753 8.010217 1.254778 1.254659 5.998998 5.085144 7.345796 0.000000 5.959979 4.994319 5.956713 4.727546 4.126047 2.369057 2.368975 4.120852 3.719843 0.000000 4.760351 4.249883 4.756221 6.010283 5.032300 1.342751 1.342766 2.681098 4.898826 1.439755 0.000000 4.338959 5.030679 4.329561 8.193881 7.147383 1.339424 2.673500 1.339485 7.084643 3.558913 2.237671 0.000000 5.243371 6.354490 5.231396 9.382815 8.462421 2.368934 4.120456 2.368633 8.326093 4.737854 3.564296 1.446956 0.000000 6.419381 4.805333 6.136535 3.570203 2.728339 3.598922 2.816335 4.973257 2.438310 1.398328 2.460665 4.659336 5.926936 0.000000 6.954157 6.282343 7.198942 4.940929 4.941514 2.817365 3.599691 4.974844 4.209891 1.398249 2.461170 4.129548 5.023498 2.415935 0.000000 7.719710 5.973305 7.485587 2.306028 2.306061 4.749906 4.188336 6.335686 1.420187 2.421997 3.739310 5.920163 7.105367 1.394968 2.789704 0.000000 2.724165 2.799178 2.719884 7.606112 6.125895 2.681007 1.342726 1.342747 6.387990 3.564430 2.244149 2.237648 3.564069 4.131869 4.666875 5.515665 0.000000 8.169729 7.215073 8.378579 4.121507 4.721750 4.188714 4.750547 6.336780 3.714411 2.421918 3.739538 5.512708 6.371043 2.789864 1.394753 2.416149 5.926959 0.000000 8.506477 7.082538 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 386.55579999999975 AuxInfo=1/0/N:25,23,24,18,20,21,15,19,14,13,10,16,12,11,17,22,1,2,3,6,8,7,9,4,5/E:(2,3)(5,6)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1,25.1/rA:34ClClClO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;;s6s7s10;s6s8;s12;s10;s10;s9s14;s7s8;s15;s16s18;s13;s13;s1s2s3s17;s20;s21;s23s24;s14;s15;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020698 0.000000 3.035702 3.012689 0.000000 9.419638 7.465930 9.757709 0.000000 7.550538 5.350199 7.883342 2.280455 0.000000 5.119411 5.262809 5.174136 7.258330 6.435755 0.000000 3.710449 2.937012 3.871555 6.374295 4.890961 2.422104 0.000000 3.195629 4.067161 3.077547 8.699434 7.306417 2.419016 2.415547 0.000000 8.153469 6.196690 8.481045 1.290978 1.288628 6.206067 5.126249 7.484660 0.000000 5.990216 5.075479 6.203387 4.807278 4.189770 2.451492 2.445675 4.220144 3.786967 0.000000 4.783569 4.309387 4.928745 6.131040 5.116962 1.364569 1.380058 2.737484 4.999542 1.482762 0.000000 4.413234 5.122029 4.356616 8.454907 7.394132 1.376877 2.752474 1.376712 7.332284 3.697297 2.332814 0.000000 5.356163 6.469586 5.221692 9.715705 8.801546 2.457454 4.228253 2.447653 8.650713 4.908916 3.689145 1.475818 0.000000 6.218592 4.737906 6.489112 3.646661 2.773592 3.736770 2.817355 5.063497 2.492579 1.416917 2.507145 4.839957 6.167134 0.000000 7.187455 6.484649 7.386516 5.014556 5.023330 2.860340 3.748668 5.099314 4.284833 1.421027 2.520611 4.236842 5.136062 2.456339 0.000000 7.557016 5.954677 7.853000 2.382112 2.383968 4.877105 4.223197 6.432898 1.489664 2.425666 3.785611 6.092563 7.334553 1.406088 2.795176 0.000000 2.760395 2.816100 2.782056 7.715347 6.132746 2.712603 1.353555 1.357033 6.456793 3.660233 2.304363 2.313503 3.667352 4.170165 4.824603 5.575577 0.000000 8.373668 7.414807 8.611276 4.179740 4.808152 4.270559 4.902176 6.474618 3.784507 2.456517 3.814560 5.646904 6.516913 2.840052 1.410286 2.424938 6.088535 0.000000 8.550625 7.202023 8.831533 2.769420 3.652189 5.122570 5.108634 7.062173 2.496747 2.842082 4.324842 6.459266 7.514607 2.471907 2.447907 1.412653 6.418771 1.411080 0.000000 6.662793 7.634370 6.573437 9.853459 9.257516 2.860744 5.103092 3.748082 8.911281 5.130474 4.224817 2.514473 1.422058 6.510073 4.956221 7.493951 4.827884 6.224443 7.404057 0.000000 5.292561 6.831132 5.044251 10.958028 9.872760 3.751210 5.082848 2.834507 9.841044 6.176259 4.841594 2.508784 1.422479 7.348736 6.522937 8.588731 4.190883 7.915234 8.865785 2.460143 0.000000 1.870548 1.840799 1.861993 8.392684 6.512294 4.248455 2.481639 2.451859 7.102590 4.927210 3.724121 3.708346 4.898673 5.110179 6.206612 6.487608 1.536203 7.383616 7.519419 6.182363 5.080020 0.000000 7.693977 8.900532 7.558041 11.184908 10.656662 4.269190 6.476169 4.899386 10.278624 6.510142 5.633048 3.803781 2.451737 7.901322 6.223940 8.843267 6.089693 7.415756 8.662800 1.408536 2.832522 7.350151 0.000000 6.546496 8.223675 6.277234 12.166562 11.193742 4.908649 6.460050 4.243056 11.092143 7.360136 6.107796 3.799634 2.451346 8.603464 7.527987 9.785710 5.599283 8.878813 9.937768 2.831397 1.408566 6.452931 2.453507 0.000000 7.646462 9.162087 7.433661 12.272729 11.550737 5.118407 7.058318 5.099444 11.292103 7.505645 6.440899 4.305958 2.830148 8.848027 7.403430 9.901657 6.413868 8.663729 9.851151 2.447394 2.448004 7.468198 1.416258 1.416159 0.000000 5.561091 3.775475 5.842894 3.992868 2.454091 4.082360 2.464790 4.872021 2.712424 2.184587 2.727047 4.952914 6.380125 1.092829 3.450230 2.181079 3.763512 3.932867 3.460763 6.939798 7.421080 4.419388 8.348014 8.750975 9.161995 0.000000 7.308678 6.969280 7.460062 6.088829 6.088836 2.489903 4.078349 4.897250 5.378230 2.166885 2.711768 3.809364 4.439776 3.436249 1.093618 3.888570 4.921600 2.186922 3.445579 4.040457 5.859117 6.407608 5.236206 6.735747 6.477123 4.340267 0.000000 9.301185 8.473848 9.527614 4.837981 5.777781 4.915882 5.875510 7.243460 4.665658 3.447207 4.693008 6.278685 6.960247 3.934313 2.174347 3.420112 6.995322 1.094265 2.171903 6.450384 8.380944 8.351243 7.508996 9.216163 8.835502 5.027131 2.523278 0.000000 9.567057 8.118428 9.864146 2.418779 3.968444 6.197433 6.167641 8.154651 2.688824 3.934813 5.417541 7.542708 8.567104 3.448928 3.451327 2.170377 7.490096 2.197413 1.093197 8.387532 9.931452 8.547413 9.605508 10.975872 10.833211 4.345449 4.369598 2.534814 0.000000 6.998999 7.655582 6.977511 9.023082 8.622855 2.492767 4.903340 4.079192 8.158340 4.436464 3.801706 2.713439 2.171850 5.849750 4.041956 6.702423 4.926185 5.237566 6.477932 1.093727 3.443570 6.395728 2.185201 3.924941 3.446492 6.418635 3.053787 5.393350 7.423246 0.000000 4.484964 6.173803 4.168690 11.039219 9.749106 4.070631 4.863974 2.456669 9.860536 6.362854 4.927776 2.702156 2.171157 7.393434 6.927700 8.712197 3.759094 8.337620 9.155413 3.442851 1.093821 4.361048 3.926120 2.187071 3.448088 7.303609 6.404651 8.916092 10.241454 4.332820 0.000000 8.693826 9.805821 8.584587 11.464823 11.143333 4.915897 7.246514 5.873790 10.650912 6.955216 6.267413 4.685386 3.444556 8.369889 6.451325 9.181263 6.997529 7.509953 8.834347 2.173287 3.927673 8.322742 1.095157 3.445386 2.180583 8.927854 5.393801 7.442777 9.705129 2.521331 5.021275 0.000000 6.827078 8.694775 6.501973 13.117553 12.040293 5.879321 7.220567 4.884681 12.010565 8.322845 7.011192 4.679074 3.443790 9.517997 8.567732 10.743008 6.228814 9.932598 10.958120 3.926428 2.172400 6.878046 3.445433 1.095036 2.180622 9.587175 7.804785 10.295980 12.007557 5.019974 2.522844 4.349533 0.000000 8.619722 10.224499 8.390405 13.292454 12.624718 6.189056 8.154017 6.168819 12.337234 8.550859 7.521900 5.401673 3.925863 9.908271 8.373759 10.930462 7.493938 9.590579 10.819239 3.439095 3.439641 8.507550 2.180992 2.181088 1.095715 10.246120 7.407135 9.686878 11.776274 4.353443 4.355343 2.510738 2.511216 0.000000 0.2031797 0.1137300 0.0764710 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= 275 275 275 275 276 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 16290 NPrTT= 82359 LenC2= 12746 LenP2D= 38773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.00D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 272 272 273 273 273 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2362.64539336932 -2361.47937436593 1.166019003393 -2361.18838017530 0.290994190625 -2362.60629928341 -1.417919108105 -2363.04980979751 -0.443510514104 -2363.06632936292 -0.016519565414 -2363.08450495189 -0.018175588964 -2363.09651399252 -0.012009040634 -2363.10044235953 -0.003928367008 -2363.10084579346 -0.000403433925 -2363.10091316406 -0.000067370605 -2363.10093749945 -0.000024335392 -2363.10094049947 -0.000003000014 -2363.10096391617 -0.000023416703 -2363.10097393968 -0.000010023515 -2363.10096579009 0.000008149590 -2363.10097448991 -0.000008699812 -2363.10097543579 -0.000000945885 -2363.10097546900 -0.000000033207 -2363.10097546978 -0.000000000777 -2363.10097546991 -0.000000000131 -2363.10097546991 -0.000000000005 -2363.10097547 22 2.356680075710e+03 -1.052998752586e+04 3.330770566338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277914 IEndB= 277914 NGot= 402653184 MDV= 402477467 LenX= 402477467 LenY= 402391762 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.95385027e+00 2.22412583e+00 -5.77549473e-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 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.018251750 -0.000495914 -0.021957694 0.024750253 -0.000744668 -0.001631411 -0.014272802 -0.003031239 0.024843371 0.040445110 0.030812305 -0.006319953 -0.010414582 -0.046049823 0.018464890 0.008734069 0.007594842 -0.003766905 0.001534521 -0.017384567 0.000662751 0.000596200 -0.023160158 0.000349945 0.004147753 -0.003322492 0.002697270 0.015259897 0.007031882 -0.000509593 0.017568972 0.015662388 -0.001196210 -0.035064556 0.021782712 0.003299069 0.000154449 -0.000560629 0.000037074 0.000534174 -0.015134931 0.005797274 -0.005152115 0.014852909 -0.006308414 -0.026510657 0.012766394 -0.010329101 0.006965352 -0.012235048 0.000440566 -0.000510613 0.003083862 -0.001914436 0.012389225 0.016804082 -0.004977199 0.002054654 0.017094986 -0.006890048 -0.012875334 -0.011139221 0.008361737 0.001602807 -0.020528341 -0.001886438 0.001328288 0.008934460 -0.004939307 -0.006452332 -0.005335104 0.005467889 -0.011764707 0.007011194 0.001448816 0.001077590 -0.003795550 0.000150127 -0.006614489 -0.001944141 0.000752669 0.000890314 0.004699299 -0.002227330 0.006898965 -0.002638255 0.002470224 0.006588018 -0.001909088 -0.000601088 0.004820978 -0.005139143 -0.000928971 -0.000298325 0.005541180 -0.002750227 -0.004485179 -0.002607816 0.003251017 -0.005674146 0.003483634 0.000639636 0.046049823 0.012178326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2363.13563742192 -2363.13565745435 -0.000020032429 -2363.13565759613 -0.000000141778 -2363.13565757372 0.000000022408 -2363.13565764350 -0.000000069784 -2363.13565764623 -0.000000002727 -2363.13565764738 -0.000000001146 -2363.13565764736 0.000000000014 -2363.13565764733 0.000000000035 -2363.13565765 9 2.354792212599e+03 -1.043440248077e+04 3.284333862116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277914 IEndB= 277914 NGot= 402653184 MDV= 402477467 LenX= 402477467 LenY= 402391762 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.75277 0.49503 0.90116 0.92155 0.79011 -0.16009 -0.24538 0.22272 1.17445 0.81388 0.78274 0.36436 0.92270 0.87116 0.74346 0.00410 0.19020 0.20023 1.17448 0.81388 0.78580 0.35803 0.92249 0.87371 0.73507 0.02158 0.14802 0.20235 1.17433 0.81381 0.75255 0.48646 0.89889 0.91952 0.79638 -0.13567 -0.21207 0.21906 1.17437 0.81386 0.75487 0.61187 0.90654 0.98700 0.72012 0.10248 0.19897 0.18735 1.17442 0.81393 0.75847 0.57869 0.96067 0.92055 0.71657 0.12559 0.10106 0.20684 1.17439 0.81388 0.76530 0.38316 0.82458 0.90648 0.84235 -0.10396 -0.20372 0.22323 1.17441 0.81411 0.77945 0.27565 0.88124 0.89168 0.76982 0.26121 -0.27981 0.20767 1.17440 0.81410 0.75473 0.53791 0.90848 0.94942 0.75333 -0.08646 0.14578 0.23738 1.17441 0.81400 0.75885 0.57243 0.96822 0.90891 0.72711 0.14507 0.08724 0.20559 1.17440 0.81397 0.75578 0.56286 0.95505 0.91537 0.73368 0.12237 0.08889 0.22307 1.17440 0.81397 0.75652 0.56708 0.91124 0.96443 0.72754 0.01861 0.18473 0.21602 1.17480 0.81362 0.69449 1.18730 0.76174 0.87626 0.75462 0.18721 0.16993 0.16899 1.17441 0.81412 0.75469 0.52998 0.91072 0.94233 0.75411 -0.05337 0.15817 0.24130 1.17441 0.81412 0.75478 0.53442 0.93926 0.91559 0.75203 0.11747 -0.01288 0.23991 1.17446 0.81412 0.76073 0.53210 0.93755 0.92034 0.73097 0.10380 0.01615 0.22988 0.49966 0.16608 0.50989 0.21190 0.51337 0.24177 0.50564 0.20190 0.51220 0.22289 0.50997 0.20504 0.51510 0.25028 0.51481 0.24778 0.51489 0.24818 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 Cl Cl Cl O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H 0.104569 0.146721 0.114566 -0.201721 -0.191050 -0.043068 -0.000569 0.031938 0.022720 0.334025 -0.067283 -0.035411 0.286737 -0.457427 -0.356784 0.374310 0.224575 -0.189054 -0.361841 -0.345441 -0.334542 -0.788966 -0.226460 -0.229095 -0.220104 0.334260 0.278214 0.244866 0.292455 0.264903 0.284993 0.234624 0.237409 0.236931 0.00000 -2.05711182e+00 2.44580462e+00 -1.30242740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2287 6.2166 -0.3310 8.1299 -175.2328 -156.6776 -165.4167 3.8751 -0.2182 -1.4295 -9.4571 9.0981 0.3590 3.8751 -0.2182 -1.4295 -320.3076 346.3124 -31.9831 17.9485 173.3472 0.4366 34.4424 68.6333 -23.3010 -3.0835 -11453.4869 -5869.0319 -584.7767 -187.7757 284.2499 -190.3456 262.3870 266.3716 294.2959 -2553.8727 -1931.3881 -1115.7793 66.4967 85.5160 -14.7274 0 -2363.1356576 3.717E-9 1.748E-5 -7.0310988,6.7642137,0.2668851,2.881079,-0.1622589,-1.0628251 C01 [X(C16H9Cl3N4O2)] -2.0571118 2.4458046 -0.1302427 @ -0.000004284 -0.000004433 -0.000010293 0.000027993 -0.000017175 0.000003028 0.000015632 0.000007356 -0.000019867 0.000033675 0.000018054 -0.000008309 0.000002231 -0.000041341 0.000013433 -0.000023921 0.000015077 -0.000010721 -0.000003428 0.000028383 -0.000002979 0.000007477 -0.000015426 0.000022305 -0.000079167 0.000055013 -0.000000620 0.000002356 0.000001098 -0.000006646 0.000025100 -0.000033228 0.000033185 0.000008521 0.000005905 -0.000030499 -0.000006807 0.000002086 0.000008243 -0.000009314 0.000005256 -0.000005339 -0.000003795 0.000012453 -0.000006162 0.000061163 -0.000038444 0.000004248 -0.000000135 -0.000005106 -0.000016550 -0.000001160 -0.000003352 0.000001754 -0.000005448 0.000011466 0.000003763 0.000002892 0.000005182 0.000001188 -0.000001891 -0.000005549 0.000000573 -0.000038188 0.000005120 0.000046537 -0.000003665 -0.000000970 -0.000002508 -0.000002014 0.000001142 -0.000002589 -0.000002153 -0.000001390 -0.000002240 -0.000000744 -0.000000219 0.000000594 -0.000001165 -0.000001983 0.000000218 0.000000813 0.000002124 -0.000002698 -0.000000827 0.000002351 -0.000001905 -0.000000457 -0.000001770 -0.000000917 0.000001396 -0.000001477 -0.000001455 0.000000782 -0.000000398 -0.000004522 0.000000157 -0.000004249 0.000000033 -0.000001621 -0.000001558 -0.000002282 386.55579999999975 AuxInfo=1/0/N:25,23,24,18,20,21,15,19,14,13,10,16,12,11,17,22,1,2,3,6,8,7,9,4,5/E:(2,3)(5,6)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1,25.1/rA:34ClClClO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;;s6s7s10;s6s8;s12;s10;s10;s9s14;s7s8;s15;s16s18;s13;s13;s1s2s3s17;s20;s21;s23s24;s14;s15;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000019206 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H9Cl3N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 386.55579999999975 0 1 AuxInfo=1/0/N:25,23,24,18,20,21,15,19,14,13,10,16,12,11,17,22,1,2,3,6,8,7,9,4,5/E:(2,3)(5,6)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1,25.1/rA:34ClClClO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;;s6s7s10;s6s8;s12;s10;s10;s9s14;s7s8;s15;s16s18;s13;s13;s1s2s3s17;s20;s21;s23s24;s14;s15;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5297.inp" -scrdir="/scratch/" chk=000019206-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000019206 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 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000242 0.000049 0.056739 0.010197 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.382237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2432.1407866288 292 672 292 100 100 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 34 34 34 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 0 386.55579999999975 AuxInfo=1/0/N:25,23,24,18,20,21,15,19,14,13,10,16,12,11,17,22,1,2,3,6,8,7,9,4,5/E:(2,3)(5,6)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1,25.1/rA:34ClClClO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;;s6s7s10;s6s8;s12;s10;s10;s9s14;s7s8;s15;s16s18;s13;s13;s1s2s3s17;s20;s21;s23s24;s14;s15;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.020697 0.000000 3.035702 3.012689 0.000000 9.419637 7.465929 9.757708 0.000000 7.550537 5.350199 7.883342 2.280455 0.000000 5.119411 5.262808 5.174136 7.258330 6.435756 0.000000 3.710449 2.937012 3.871555 6.374294 4.890961 2.422104 0.000000 3.195629 4.067161 3.077546 8.699433 7.306417 2.419016 2.415547 0.000000 8.153469 6.196690 8.481045 1.290978 1.288629 6.206068 5.126249 7.484660 0.000000 5.990217 5.075479 6.203387 4.807277 4.189770 2.451493 2.445675 4.220145 3.786967 0.000000 4.783569 4.309387 4.928744 6.131040 5.116963 1.364568 1.380057 2.737483 4.999543 1.482763 0.000000 4.413234 5.122029 4.356615 8.454907 7.394133 1.376877 2.752474 1.376712 7.332285 3.697298 2.332814 0.000000 5.356162 6.469585 5.221692 9.715704 8.801546 2.457453 4.228252 2.447652 8.650713 4.908915 3.689144 1.475817 0.000000 6.218592 4.737905 6.489112 3.646660 2.773592 3.736770 2.817355 5.063497 2.492579 1.416916 2.507146 4.839958 6.167134 0.000000 7.187456 6.484649 7.386516 5.014556 5.023330 2.860341 3.748668 5.099314 4.284833 1.421027 2.520611 4.236843 5.136062 2.456338 0.000000 7.557015 5.954676 7.853000 2.382111 2.383968 4.877105 4.223196 6.432898 1.489664 2.425666 3.785612 6.092563 7.334553 1.406087 2.795176 0.000000 2.760395 2.816099 2.782055 7.715346 6.132746 2.712603 1.353555 1.357033 6.456793 3.660233 2.304362 2.313503 3.667352 4.170165 4.824603 5.575577 0.000000 8.373668 7.414807 8.611275 4.179741 4.808153 4.270559 4.902175 6.474617 3.784507 2.456516 3.814560 5.646904 6.516912 2.840052 1.410285 2.424939 6.088534 0.000000 8.550625 7.202023 8.831533 2.769420 3.652189 5.122571 5.108635 7.062174 2.496747 2.842082 4.324843 6.459267 7.514607 2.471907 2.447907 1.412653 6.418771 1.411080 0.000000 6.662793 7.634369 6.573437 9.853458 9.257516 2.860743 5.103092 3.748082 8.911281 5.130474 4.224817 2.514472 1.422059 6.510073 4.956221 7.493951 4.827884 6.224443 7.404057 0.000000 5.292561 6.831132 5.044251 10.958027 9.872760 3.751210 5.082848 2.834507 9.841044 6.176259 4.841593 2.508783 1.422479 7.348735 6.522937 8.588731 4.190883 7.915233 8.865785 2.460143 0.000000 1.870548 1.840799 1.861993 8.392684 6.512294 4.248455 2.481640 2.451858 7.102590 4.927211 3.724121 3.708346 4.898672 5.110179 6.206612 6.487608 1.536203 7.383616 7.519420 6.182363 5.080020 0.000000 7.693977 8.900532 7.558042 11.184907 10.656662 4.269190 6.476169 4.899387 10.278624 6.510142 5.633047 3.803780 2.451738 7.901321 6.223940 8.843267 6.089693 7.415755 8.662800 1.408536 2.832522 7.350152 0.000000 6.546497 8.223675 6.277234 12.166562 11.193742 4.908649 6.460049 4.243057 11.092143 7.360136 6.107796 3.799634 2.451347 8.603464 7.527987 9.785710 5.599284 8.878812 9.937768 2.831396 1.408566 6.452931 2.453507 0.000000 7.646462 9.162087 7.433662 12.272729 11.550738 5.118407 7.058318 5.099445 11.292103 7.505645 6.440899 4.305958 2.830149 8.848027 7.403430 9.901658 6.413869 8.663728 9.851151 2.447394 2.448005 7.468198 1.416258 1.416160 0.000000 5.561090 3.775475 5.842894 3.992868 2.454092 4.082360 2.464789 4.872020 2.712424 2.184587 2.727047 4.952915 6.380124 1.092830 3.450230 2.181079 3.763512 3.932867 3.460763 6.939798 7.421079 4.419389 8.348014 8.750975 9.161994 0.000000 7.308678 6.969280 7.460062 6.088829 6.088837 2.489904 4.078349 4.897251 5.378231 2.166885 2.711769 3.809365 4.439776 3.436249 1.093618 3.888570 4.921601 2.186922 3.445579 4.040457 5.859117 6.407608 5.236206 6.735747 6.477123 4.340267 0.000000 9.301185 8.473847 9.527614 4.837981 5.777781 4.915882 5.875509 7.243459 4.665658 3.447206 4.693008 6.278685 6.960247 3.934313 2.174346 3.420112 6.995321 1.094265 2.171902 6.450383 8.380944 8.351243 7.508995 9.216162 8.835502 5.027131 2.523277 0.000000 9.567057 8.118427 9.864146 2.418779 3.968445 6.197433 6.167640 8.154651 2.688824 3.934813 5.417541 7.542708 8.567104 3.448928 3.451327 2.170378 7.490096 2.197414 1.093197 8.387532 9.931451 8.547413 9.605507 10.975871 10.833210 4.345449 4.369597 2.534814 0.000000 6.998999 7.655581 6.977511 9.023082 8.622854 2.492766 4.903339 4.079192 8.158340 4.436463 3.801706 2.713439 2.171849 5.849749 4.041956 6.702423 4.926184 5.237565 6.477932 1.093727 3.443570 6.395728 2.185201 3.924941 3.446492 6.418634 3.053787 5.393350 7.423246 0.000000 4.484965 6.173803 4.168690 11.039219 9.749106 4.070631 4.863975 2.456669 9.860537 6.362855 4.927776 2.702156 2.171157 7.393434 6.927700 8.712197 3.759095 8.337620 9.155414 3.442851 1.093821 4.361048 3.926121 2.187070 3.448088 7.303609 6.404651 8.916092 10.241454 4.332820 0.000000 8.693826 9.805821 8.584587 11.464823 11.143333 4.915897 7.246513 5.873790 10.650913 6.955216 6.267412 4.685385 3.444557 8.369889 6.451325 9.181264 6.997529 7.509952 8.834347 2.173287 3.927672 8.322742 1.095156 3.445385 2.180582 8.927854 5.393801 7.442777 9.705129 2.521331 5.021274 0.000000 6.827078 8.694774 6.501972 13.117552 12.040292 5.879321 7.220567 4.884681 12.010565 8.322845 7.011191 4.679073 3.443790 9.517997 8.567732 10.743008 6.228814 9.932597 10.958120 3.926427 2.172400 6.878045 3.445433 1.095036 2.180623 9.587175 7.804785 10.295979 12.007556 5.019974 2.522844 4.349533 0.000000 8.619722 10.224499 8.390405 13.292454 12.624718 6.189056 8.154017 6.168819 12.337235 8.550859 7.521899 5.401673 3.925864 9.908271 8.373760 10.930462 7.493938 9.590578 10.819240 3.439095 3.439641 8.507550 2.180992 2.181088 1.095715 10.246120 7.407135 9.686877 11.776274 4.353443 4.355343 2.510737 2.511217 0.000000 C16H9Cl3N4O2 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 0 386.55579999999975 AuxInfo=1/0/N:25,23,24,18,20,21,15,19,14,13,10,16,12,11,17,22,1,2,3,6,8,7,9,4,5/E:(2,3)(5,6)(17,18,19)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.2,21.2,22.2,24.1,25.1/rA:34ClClClO1O1N2N2N2NC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;;;;s4s5;;s6s7s10;s6s8;s12;s10;s10;s9s14;s7s8;s15;s16s18;s13;s13;s1s2s3s17;s20;s21;s23s24;s14;s15;s18;s19;s20;s21;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2031797 0.1137300 0.0764710 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= 16290 NPrTT= 82359 LenC2= 12746 LenP2D= 38773. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.00D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 271 272 273 273 273 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2362.67230057807 -2361.42110815151 1.251192426553 -2361.39669074645 0.024417405060 -2362.66654482866 -1.269854082212 -2363.07313409085 -0.406589262187 -2363.04005354416 0.033080546687 -2362.95841317300 0.081640371165 -2363.12968357681 -0.171270403807 -2363.13482629484 -0.005142718033 -2363.13534089491 -0.000514600067 -2363.13545073178 -0.000109836878 -2363.13545828372 -0.000007551937 -2363.13546102030 -0.000002736576 -2363.13562356339 -0.000162543095 -2363.13563056029 -0.000006996897 -2363.13562379793 0.000006762357 -2363.13563342685 -0.000009628919 -2363.13563395155 -0.000000524695 -2363.13563406850 -0.000000116951 -2363.13563406962 -0.000000001129 -2363.13563406975 -0.000000000124 -2363.13563406989 -0.000000000140 -2363.13563407 22 2.354792340164e+03 -1.043440326719e+04 3.284334506330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278386 IEndB= 278386 NGot= 402653184 MDV= 402476995 LenX= 402476995 LenY= 402391290 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 104 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 1.07D+03 1.60D+01. AX will form 104 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 5.31D+02 6.13D+00. 102 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 2.92D+00 1.68D-01. 102 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 5.11D-03 6.49D-03. 95 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 1.68D-06 1.03D-04. 34 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 2.14D-10 1.65D-06. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 5.75D-14 4.28D-08. 1 vectors produced by pass 7 Test12= 1.92D-14 1.00D-09 XBig12= 1.67D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 2.76D-14 Solved reduced A of dimension 543 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 266.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.720 22.128 284.128 0.301 -0.753 114.536 755.029 13.757 616.667 0.891 -3.361 203.127 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4975.500S 2017-04-24T20:25:18.000+02:00 -100.72921 -100.72877 -100.72875 -18.80980 -18.80948 -14.22024 -14.04927 -14.04711 -14.04696 -10.09144 -10.03522 -10.02699 -10.02353 -9.99044 -9.96263 -9.95592 -9.95211 -9.95118 -9.94992 -9.94494 -9.93499 -9.93228 -9.93099 -9.93003 -9.92969 -9.20789 -9.20735 -9.20729 -7.03487 -7.03422 -7.03407 -7.01952 -7.01911 -7.01904 -7.01901 -7.01869 -7.01863 -1.11942 -0.98627 -0.96428 -0.88628 -0.87422 -0.84854 -0.83208 -0.80184 -0.77039 -0.76876 -0.75872 -0.73344 -0.72196 -0.70034 -0.67695 -0.66188 -0.64932 -0.60720 -0.58201 -0.57598 -0.55416 -0.54426 -0.53266 -0.51417 -0.49690 -0.47797 -0.46983 -0.46817 -0.46194 -0.45905 -0.44251 -0.43828 -0.42982 -0.42670 -0.42388 -0.41866 -0.41544 -0.40261 -0.39632 -0.37982 -0.36495 -0.35998 -0.35117 -0.34504 -0.33783 -0.33477 -0.32714 -0.32400 -0.30836 -0.30644 -0.29694 -0.28584 -0.28203 -0.27866 -0.27356 -0.27019 -0.26542 -0.26527 -0.25112 -0.24914 -0.24763 -0.24740 -0.24314 -0.14886 -0.13819 -0.13245 -0.09538 -0.08235 -0.06457 -0.05989 -0.04902 -0.03349 -0.02157 0.03212 0.04542 0.07753 0.07809 0.09339 0.09359 0.10066 0.11072 0.11295 0.11705 0.12401 0.12569 0.14077 0.14253 0.14912 0.15472 0.15884 0.17321 0.18144 0.19062 0.19429 0.20115 0.21023 0.21275 0.21570 0.22456 0.23193 0.24284 0.24844 0.25492 0.25927 0.25948 0.26998 0.28543 0.29230 0.29266 0.29393 0.29884 0.30519 0.30871 0.31334 0.31385 0.31918 0.32622 0.32912 0.33339 0.34119 0.34431 0.35353 0.35541 0.35961 0.36083 0.36749 0.36833 0.37198 0.37259 0.37866 0.38342 0.38455 0.39582 0.40659 0.41588 0.43576 0.44359 0.45146 0.45320 0.45720 0.46102 0.46303 0.48072 0.48266 0.51756 0.52237 0.52517 0.53624 0.54769 0.54903 0.55345 0.55904 0.56938 0.57368 0.58767 0.59257 0.60229 0.60379 0.61245 0.62249 0.62951 0.63575 0.64596 0.64798 0.65566 0.67102 0.67270 0.67969 0.69022 0.69767 0.70013 0.71177 0.71532 0.72673 0.73639 0.74107 0.75520 0.76626 0.77964 0.80520 0.82918 0.85507 0.85681 0.86804 0.88875 0.89822 0.91455 0.93435 0.94512 0.95609 0.96577 0.96643 0.97504 0.98375 1.01518 1.03693 1.04306 1.05488 1.08302 1.10116 1.11027 1.11486 1.15200 1.16110 1.17316 1.18613 1.25010 1.27844 1.32068 1.34106 1.35222 1.37135 1.44178 1.46703 1.47113 1.50173 1.53959 1.73943 5.84511 5.84798 5.87151 5.88118 5.88148 5.89220 5.89382 5.89582 5.90531 8.62413 8.68297 8.73685 22.25886 22.34658 22.40663 22.47129 22.48356 22.50903 22.52298 22.53588 22.57658 22.57964 22.64194 22.66164 22.66323 22.67245 22.74306 22.75540 31.33309 31.45010 31.52877 31.54713 41.43983 41.54615 217.50680 217.56090 217.62284 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 Cl Cl Cl O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H H 0.104612 0.146773 0.114657 -0.201710 -0.191046 -0.043116 -0.000811 0.031782 0.022688 0.334083 -0.067080 -0.035269 0.286758 -0.457502 -0.356821 0.374436 0.224890 -0.189133 -0.361903 -0.345479 -0.334553 -0.789268 -0.226516 -0.229079 -0.220112 0.334261 0.278221 0.244895 0.292452 0.264903 0.284987 0.234650 0.237413 0.236934 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 24 25 Cl Cl Cl O O N N N N C C C C C C C C C C C C C C C C 0.104612 0.146773 0.114657 -0.201710 -0.191046 -0.043116 -0.000811 0.031782 0.022688 0.334083 -0.067080 -0.035269 0.286758 -0.123241 -0.078599 0.374436 0.224890 0.055762 -0.069450 -0.080576 -0.049565 -0.789268 0.008134 0.008334 0.016822 0.00000 -1.87971529e+00 -2.58777533e+00 -1.59606183e-02 3.99720201e+02 2.21281322e+01 2.84128064e+02 3.01013293e-01 -7.53470698e-01 1.14535600e+02 -5.3583 -0.0020 0.0005 0.0013 2.2719 3.9155 7.5111 19.4228 35.8697 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 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 6.5870 19.4040 35.8662 43.5963 49.7347 57.8567 71.3486 96.1579 103.7426 138.5163 169.8045 177.5558 197.8427 204.2429 216.8073 229.4419 234.4833 266.8606 286.2416 292.3716 361.1858 377.1652 399.3082 402.5893 425.6294 429.8160 448.7331 491.0157 510.0594 568.9600 612.6402 622.7545 625.9755 644.4179 662.2553 662.9490 695.0179 698.7303 712.3946 722.7491 755.5957 766.7803 789.9256 799.1459 832.7830 862.4602 865.6378 868.2322 916.1502 948.6349 961.9406 969.6535 984.8119 988.6673 990.1670 1000.7393 1014.1980 1016.1158 1021.3081 1070.7925 1079.6669 1082.3629 1099.9690 1128.9757 1169.9354 1175.1833 1179.5552 1184.1340 1216.4007 1261.4390 1275.8886 1316.8917 1341.7470 1375.6624 1390.2711 1393.7800 1407.4254 1422.3489 1434.0767 1453.7574 1466.2307 1483.0211 1496.3514 1585.0326 1586.7697 1611.7227 1615.7653 3133.9059 3146.5280 3155.6609 3159.7383 3171.1527 3176.3147 3177.8052 3185.4650 3188.0658 26.8138 7.3989 4.1176 9.4560 11.2327 9.9667 8.2035 7.0401 10.6097 12.9336 5.6615 14.8193 12.0423 7.1903 12.2929 6.5424 6.5532 12.4595 8.5939 17.1350 13.9984 11.8168 10.1662 2.8380 3.2279 8.7392 3.9220 5.2666 8.2769 7.5785 6.5529 10.4893 8.0782 8.0237 5.6070 8.6400 2.1916 2.5675 9.9170 2.6370 11.1478 5.4372 10.9221 2.7103 1.6937 5.3922 1.2484 7.3169 13.4417 8.4182 1.4399 1.3998 1.4837 6.2407 6.2779 1.3806 1.3440 1.3710 2.3149 1.7404 1.7277 1.5942 4.2419 4.1529 1.1851 1.0660 2.5272 1.5260 9.6371 3.6122 1.6996 1.4532 4.4280 7.8010 6.3281 8.3987 6.2962 4.0700 3.2239 3.5016 7.3510 3.1592 3.6177 6.6052 6.6788 6.1496 7.1480 1.0858 1.0894 1.0883 1.0939 1.0952 1.0931 1.0996 1.0929 1.0976 0.0007 0.0016 0.0031 0.0106 0.0164 0.0197 0.0246 0.0384 0.0673 0.1462 0.0962 0.2753 0.2777 0.1767 0.3404 0.2029 0.2123 0.5228 0.4149 0.8630 1.0759 0.9904 0.9551 0.2710 0.3445 0.9512 0.4653 0.7481 1.2687 1.4454 1.4491 2.3968 1.8650 1.9632 1.4489 2.2373 0.6237 0.7385 2.9653 0.8116 3.7499 1.8835 4.0154 1.0198 0.6921 2.3631 0.5512 3.2497 6.6472 4.4634 0.7850 0.7754 0.8478 3.5940 3.6265 0.8146 0.8145 0.8340 1.4226 1.1757 1.1866 1.1004 3.0240 3.1187 0.9557 0.8674 2.0717 1.2607 8.4014 3.3865 1.6302 1.4848 4.6968 8.6981 7.2065 9.6128 7.3482 4.8513 3.9065 4.3601 9.3111 4.0938 4.7726 9.7771 9.9078 9.4119 10.9949 6.2831 6.3550 6.3853 6.4346 6.4893 6.4978 6.5424 6.5339 6.5727 0.0581 1.2442 0.0613 0.0061 0.1739 0.6816 0.3194 0.0295 0.8721 0.6908 1.3123 3.0057 0.5863 0.1199 0.0293 0.1325 0.0574 1.0002 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