Gaussian 09 GINC-KIMIK2020 CBGUSER 000295386 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.6284999999998 0 1 AuxInfo=1/0/N:22,20,9,10,18,19,15,16,11,12,7,21,13,8,14,17,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s7;s8s9;s8s10;s6;s3s4s7;s13;s13;s2s5s6;s15;s16;s3;s1s18s19;s20;s9;s10;s11;s12;s6;s15;s16;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26037.inp" -scrdir="/scratch/" chk=000295386.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000295386 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 35 16 16 16 16 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R37 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 15 15 16 16 18 18 19 19 20 20 20 22 22 22 21 8 17 14 20 14 17 13 17 27 9 10 14 11 12 11 23 12 24 25 26 15 16 18 28 19 29 21 30 21 31 22 32 33 34 35 36 1.7222 1.3959 1.4068 1.3779 1.4642 1.2114 1.2046 1.4334 1.3943 1.0264 1.4092 1.403 1.4789 1.4078 1.3955 1.3899 1.0955 1.3966 1.0954 1.0882 1.0944 1.411 1.406 1.3942 1.0886 1.3949 1.0962 1.3983 1.0914 1.3975 1.0919 1.514 1.1053 1.1048 1.1009 1.0975 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 14 13 13 17 9 9 10 2 2 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 15 3 3 4 13 13 18 13 13 19 2 2 5 15 15 21 16 16 21 3 3 3 22 22 32 1 1 18 20 20 20 34 34 35 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 17 20 17 27 27 10 14 14 11 12 12 11 23 23 12 24 24 9 25 25 10 26 26 15 16 16 4 7 7 18 28 28 19 29 29 5 6 6 21 30 30 21 31 31 22 32 33 32 33 33 18 19 19 34 35 36 35 36 36 122.9747 117.7179 124.3691 117.6939 117.9369 120.4264 117.9404 121.6331 111.2781 125.7074 123.0145 120.1528 119.3489 120.4982 120.3664 119.5947 120.0389 118.073 120.1679 121.7591 117.9668 121.497 120.5362 116.9362 122.177 120.8869 121.6309 110.5244 127.8418 119.4097 121.0273 119.5631 119.3859 120.8337 119.7804 125.1216 104.6716 130.2068 119.2089 120.3526 120.4385 119.3282 120.1786 120.4932 109.7972 100.6568 108.5519 113.3837 112.6887 111.0089 119.0447 119.1748 121.7804 111.1083 111.6198 111.5009 107.1205 107.4402 107.8312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 20 20 14 14 14 17 17 27 27 13 13 27 27 10 10 14 14 9 9 14 14 9 9 10 10 2 2 12 12 2 2 11 11 7 7 23 23 7 7 24 24 6 6 16 16 6 6 15 15 13 13 28 28 13 13 29 29 15 15 30 30 16 16 31 31 3 3 3 32 32 32 33 33 33 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 8 8 17 17 14 14 20 20 20 13 13 13 13 17 17 17 17 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 11 12 5 6 4 7 22 32 33 15 16 15 16 2 5 2 5 11 23 11 23 12 24 12 24 3 4 3 4 9 25 9 25 10 26 10 26 8 25 8 25 8 26 8 26 18 28 18 28 19 29 19 29 21 30 21 30 21 31 21 31 1 19 1 19 1 18 1 18 34 35 36 34 35 36 34 35 36 179.6702 -0.3767 -0.1889 179.8311 -1.915 178.655 -78.1379 162.0634 45.451 -179.9593 0.0462 -0.0023 -179.9969 179.9208 -0.0577 -0.036 179.9854 0.0255 -179.9604 179.9531 -0.0329 -0.0211 179.9817 -179.9459 0.0569 177.9581 -1.4274 -2.1153 178.4992 179.9393 -0.058 -0.0153 179.9875 -179.9283 0.0842 0.0196 -179.9679 -0.0076 179.9896 179.9782 -0.0246 -0.0011 179.9866 179.9962 -0.0162 -179.9939 0.0042 0.0007 179.9989 179.9943 -0.0045 -0.0001 -179.9989 -0.0013 179.9985 -179.9995 0.0004 0.0001 -179.9991 179.9988 -0.0003 -179.9988 0.0013 0.0014 -179.9985 179.9994 -0.0007 -0.0014 179.9985 68.9609 -50.5396 -171.2133 -179.3372 61.1623 -59.5113 -52.1707 -171.6712 67.6551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 216 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 10024 LenP2D= 31530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 5.91D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00484 0.00715 0.01010 0.01234 0.01503 0.01568 0.01713 0.01717 0.01731 0.01763 0.01766 0.01991 0.02000 0.02004 0.02025 0.02052 0.02066 0.02080 0.02088 0.02101 0.02113 0.02114 0.02116 0.02128 0.02138 0.02140 0.02143 0.02150 0.05068 0.05354 0.05638 0.05818 0.06078 0.11640 0.13672 0.15237 0.15648 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16015 0.16037 0.16056 0.19283 0.21972 0.22018 0.22244 0.22945 0.23061 0.23612 0.24089 0.24717 0.24959 0.25000 0.25000 0.25000 0.25001 0.25440 0.26990 0.28723 0.30863 0.32882 0.33127 0.33252 0.33574 0.33957 0.34095 0.34181 0.34190 0.34238 0.34523 0.34632 0.34733 0.34988 0.35000 0.35274 0.36609 0.39756 0.40727 0.41084 0.41524 0.41709 0.42936 0.43367 0.43996 0.44807 0.45090 0.45358 0.46003 0.46067 0.46207 0.46725 0.47732 0.48210 0.53691 0.64415 0.89071 1.00951 RFO step: Lambda=-1.71642712D-06. 1 2 3 0.00210132 0.00000276 0.00000000 0.00000144 0.00000109 0.00000109 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 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.44569 2.68490 2.69354 2.64345 2.82407 2.37692 2.36373 2.68718 2.61123 1.93223 2.68326 2.67825 2.81437 2.67475 2.67567 2.65290 2.06821 2.66439 2.06583 2.06659 2.05967 2.68394 2.68314 2.66260 2.07249 2.66639 2.06280 2.66116 2.06616 2.65891 2.06667 2.89375 2.08232 2.08640 2.08354 2.08536 2.09005 2.17446 2.03155 2.22571 2.05099 2.00648 2.08366 2.06192 2.13760 1.97285 2.19231 2.11803 2.09883 2.07235 2.11201 2.11424 2.07859 2.09036 2.08546 2.07868 2.11904 2.06614 2.10499 2.11205 2.04710 2.14628 2.08981 2.14697 1.95542 2.18079 2.10441 2.09851 2.08026 2.08856 2.09370 2.10093 2.20444 1.84382 2.23492 2.07445 2.10295 2.10578 2.08933 2.09357 2.10029 1.93344 1.80705 1.89417 1.95667 1.94182 1.92548 2.07956 2.08381 2.11981 1.93286 1.93713 1.91380 1.90203 1.88808 1.88874 3.13587 -0.00894 -0.01757 3.12501 -0.01597 3.13055 -1.49358 2.68898 0.64309 3.13297 -0.00810 -0.00466 3.13745 -3.14026 0.00234 -0.00254 3.14006 0.00179 -3.14089 -3.13854 0.00197 -0.00174 3.14089 3.13853 -0.00202 3.13459 -0.00197 -0.00571 3.14092 3.13695 -0.00332 -0.00157 3.14134 -3.13650 0.00552 0.00162 -3.13954 -0.00017 3.14008 -3.14065 -0.00040 0.00006 3.14122 3.14060 -0.00143 -3.14040 0.00052 0.00070 -3.14157 3.14074 0.00007 -0.00032 -3.14099 -0.00048 3.14100 -3.14140 0.00008 -0.00025 3.14123 3.14041 -0.00129 -3.14149 -0.00011 0.00021 -3.14159 -3.14133 0.00047 0.00038 -3.14101 1.14442 -0.97063 -3.05644 -3.12974 1.03840 -1.04741 -0.96424 -3.07928 1.11809 -0.00005 0.00011 -0.00007 -0.00011 -0.00006 0.00012 0.00002 0.00010 0.00004 -0.00008 0.00014 0.00003 0.00023 0.00011 0.00011 0.00001 0.00002 0.00010 0.00002 0.00006 0.00002 0.00006 0.00011 0.00000 0.00006 0.00005 -0.00006 0.00021 0.00007 0.00025 0.00006 0.00007 -0.00006 0.00005 0.00010 0.00012 -0.00001 0.00017 -0.00041 0.00013 -0.00006 -0.00007 0.00002 -0.00007 0.00005 0.00005 -0.00002 -0.00003 0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00004 -0.00006 -0.00016 0.00016 0.00000 0.00013 -0.00012 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00019 -0.00020 0.00001 0.00010 -0.00005 -0.00005 0.00010 -0.00005 -0.00005 0.00016 -0.00005 -0.00008 0.00000 -0.00001 -0.00002 0.00010 0.00010 -0.00020 0.00006 -0.00008 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00011 0.00002 0.00000 -0.00005 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 -0.00006 0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 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 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00060 -0.00010 0.00075 0.00044 -0.00012 0.00022 0.00015 -0.00020 -0.00018 -0.00001 0.00014 -0.00007 0.00010 0.00002 0.00016 -0.00011 0.00000 0.00004 0.00003 0.00013 0.00000 0.00008 0.00009 -0.00023 0.00007 -0.00012 -0.00007 0.00028 0.00016 0.00021 0.00016 0.00017 -0.00002 0.00009 -0.00002 0.00020 0.00001 0.00039 -0.00095 0.00024 0.00012 -0.00035 0.00005 -0.00017 0.00012 0.00007 0.00010 -0.00016 -0.00001 0.00013 -0.00011 -0.00011 0.00019 -0.00008 0.00010 -0.00012 0.00002 0.00014 0.00019 -0.00033 -0.00011 0.00030 -0.00019 0.00012 -0.00018 0.00003 0.00009 0.00010 -0.00019 -0.00004 0.00027 -0.00023 0.00037 -0.00050 0.00014 0.00037 -0.00023 -0.00013 0.00046 -0.00030 -0.00016 0.00065 0.00036 -0.00010 -0.00022 -0.00011 -0.00055 0.00034 0.00035 -0.00069 0.00050 -0.00027 -0.00076 0.00038 0.00039 -0.00023 0.00048 0.00062 0.00096 0.00090 -0.00174 0.00010 -0.00039 -0.00066 -0.00017 0.00053 0.00066 0.00057 0.00071 0.00034 0.00029 0.00030 0.00024 -0.00005 0.00005 -0.00017 -0.00006 0.00008 0.00009 0.00020 0.00022 -0.00187 0.00001 -0.00199 -0.00011 0.00013 0.00017 0.00000 0.00004 -0.00013 -0.00024 0.00002 -0.00009 0.00002 -0.00003 -0.00009 -0.00014 -0.00006 0.00005 -0.00007 0.00004 0.00018 0.00015 0.00005 0.00002 -0.00015 -0.00024 -0.00002 -0.00010 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00006 0.00009 0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00082 0.00019 0.00112 0.00155 0.00091 0.00185 0.00058 -0.00006 0.00088 -0.00006 0.00014 -0.00067 -0.00045 -0.00013 -0.00017 -0.00023 0.00038 0.00027 -0.00016 0.00016 0.00011 0.00052 0.00025 0.00000 0.00013 0.00005 0.00018 0.00000 0.00003 0.00007 0.00005 0.00006 0.00020 0.00006 0.00019 -0.00007 0.00022 0.00006 0.00035 0.00002 0.00003 -0.00011 0.00007 0.00025 0.00013 -0.00004 -0.00010 -0.00044 0.00007 -0.00025 0.00018 0.00002 -0.00011 0.00009 0.00028 -0.00035 0.00007 0.00004 0.00008 -0.00012 -0.00004 -0.00006 0.00010 -0.00010 0.00002 0.00009 0.00002 0.00006 -0.00007 -0.00034 0.00022 0.00013 0.00035 -0.00032 -0.00003 -0.00010 0.00002 0.00008 -0.00006 0.00003 0.00003 0.00021 -0.00020 0.00000 0.00018 -0.00003 -0.00015 0.00011 0.00001 -0.00013 0.00026 -0.00037 -0.00028 0.00025 0.00008 0.00003 0.00013 0.00013 -0.00026 -0.00001 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0.00033 -0.00003 0.00029 -0.00139 0.00031 -0.00014 -0.00017 0.00008 -0.00028 0.00020 0.00035 -0.00025 -0.00010 0.00002 0.00021 -0.00023 -0.00016 0.00013 0.00003 -0.00001 -0.00010 0.00011 0.00016 0.00025 -0.00041 -0.00046 0.00052 -0.00006 0.00048 -0.00050 0.00001 -0.00001 0.00012 -0.00011 -0.00010 0.00030 -0.00020 0.00057 -0.00071 0.00013 0.00054 -0.00026 -0.00028 0.00058 -0.00029 -0.00029 0.00091 -0.00001 -0.00038 0.00002 -0.00003 -0.00052 0.00047 0.00048 -0.00095 0.00049 -0.00055 0.00006 0.00005 0.00006 -0.00011 -0.00047 -0.00059 0.00040 -0.00067 -0.00332 -0.00117 0.00123 0.00075 0.00152 0.00000 0.00007 -0.00018 -0.00011 0.00054 -0.00055 0.00072 -0.00037 -0.00008 -0.00002 -0.00013 -0.00006 0.00004 0.00005 0.00008 0.00009 -0.00131 0.00090 -0.00135 0.00085 -0.00021 -0.00010 -0.00010 0.00001 0.00018 0.00028 0.00006 0.00016 0.00011 0.00001 0.00004 -0.00006 -0.00003 -0.00013 -0.00003 -0.00013 0.00002 -0.00007 -0.00004 -0.00014 -0.00002 0.00006 0.00004 0.00012 0.00000 -0.00002 0.00009 0.00007 0.00000 0.00001 -0.00008 -0.00007 0.00002 0.00004 0.00004 0.00006 -0.00002 -0.00004 -0.00003 -0.00006 0.00048 0.00045 0.00089 0.00105 0.00103 0.00146 0.00036 0.00034 0.00077 3.44503 2.68494 2.69362 2.64344 2.82382 2.37697 2.36365 2.68736 2.61131 1.93206 2.68356 2.67830 2.81499 2.67501 2.67583 2.65292 2.06826 2.66462 2.06587 2.06675 2.05975 2.68408 2.68329 2.66257 2.07263 2.66647 2.06265 2.66165 2.06637 2.65947 2.06686 2.89396 2.08218 2.08656 2.08378 2.08569 2.09002 2.17474 2.03016 2.22602 2.05086 2.00630 2.08374 2.06164 2.13780 1.97319 2.19206 2.11793 2.09885 2.07256 2.11177 2.11408 2.07872 2.09039 2.08546 2.07857 2.11915 2.06630 2.10524 2.11164 2.04664 2.14680 2.08975 2.14745 1.95492 2.18080 2.10440 2.09863 2.08015 2.08845 2.09400 2.10073 2.20502 1.84312 2.23505 2.07500 2.10268 2.10550 2.08990 2.09329 2.10000 1.93434 1.80704 1.89380 1.95669 1.94179 1.92495 2.08003 2.08429 2.11887 1.93335 1.93658 1.91386 1.90208 1.88813 1.88863 3.13540 -0.00953 -0.01717 3.12434 -0.01929 3.12938 -1.49235 2.68973 0.64461 3.13297 -0.00804 -0.00484 3.13733 -3.13972 0.00179 -0.00182 3.13969 0.00171 -3.14090 -3.13867 0.00191 -0.00170 3.14094 3.13861 -0.00193 3.13328 -0.00108 -0.00706 -3.14141 3.13675 -0.00342 -0.00167 3.14135 -3.13633 0.00580 0.00167 -3.13939 -0.00005 3.14008 -3.14060 -0.00047 0.00003 3.14109 3.14057 -0.00156 -3.14038 0.00044 0.00065 3.14147 3.14071 0.00013 -0.00028 -3.14087 -0.00048 3.14099 -3.14131 0.00016 -0.00025 3.14124 3.14033 -0.00136 -3.14148 -0.00007 0.00025 -3.14153 -3.14134 0.00043 0.00035 -3.14106 1.14490 -0.97017 -3.05555 -3.12869 1.03943 -1.04595 -0.96388 -3.07895 1.11886 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000411 0.000074 0.008574 0.002100 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.777816e-06 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 R37 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 15 15 16 16 18 18 19 19 20 20 20 22 22 22 21 8 17 14 20 14 17 13 17 27 9 10 14 11 12 11 23 12 24 25 26 15 16 18 28 19 29 21 30 21 31 22 32 33 34 35 36 1.8234 1.4208 1.4254 1.3989 1.4944 1.2578 1.2508 1.422 1.3818 1.0225 1.4199 1.4173 1.4893 1.4154 1.4159 1.4039 1.0945 1.4099 1.0932 1.0936 1.0899 1.4203 1.4199 1.409 1.0967 1.411 1.0916 1.4082 1.0934 1.407 1.0936 1.5313 1.1019 1.1041 1.1026 1.1035 1.106 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 8 14 13 13 17 9 9 10 2 2 11 7 7 11 7 7 12 8 8 9 8 8 10 6 6 15 3 3 4 13 13 18 13 13 19 2 2 5 15 15 21 16 16 21 3 3 3 22 22 32 1 1 18 20 20 20 34 34 35 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 17 20 17 27 27 10 14 14 11 12 12 11 23 23 12 24 24 9 25 25 10 26 26 15 16 16 4 7 7 18 28 28 19 29 29 5 6 6 21 30 30 21 31 31 22 32 33 32 33 33 18 19 19 34 35 36 35 36 36 124.5873 116.3992 127.5238 117.5132 114.9627 119.3851 118.1393 122.4755 113.0359 125.6099 121.354 120.2542 118.7367 121.0091 121.137 119.0944 119.7686 119.4883 119.0994 121.4122 118.3812 120.6072 121.0116 117.2902 122.9726 119.7372 123.0122 112.0371 124.95 120.5738 120.236 119.1902 119.6655 119.9601 120.3744 126.3052 105.6433 128.0514 118.8575 120.49 120.6525 119.7096 119.9529 120.3375 110.7777 103.5361 108.5282 112.1087 111.2581 110.3216 119.1502 119.3934 121.4563 110.7447 110.9892 109.6527 108.978 108.179 108.2167 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 17 17 8 8 20 20 14 14 14 17 17 27 27 13 13 27 27 10 10 14 14 9 9 14 14 9 9 10 10 2 2 12 12 2 2 11 11 7 7 23 23 7 7 24 24 6 6 16 16 6 6 15 15 13 13 28 28 13 13 29 29 15 15 30 30 16 16 31 31 3 3 3 32 32 32 33 33 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 8 17 17 14 14 20 20 20 13 13 13 13 17 17 17 17 9 9 9 9 10 10 10 10 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 11 12 5 6 4 7 22 32 33 15 16 15 16 2 5 2 5 11 23 11 23 12 24 12 24 3 4 3 4 9 25 9 25 10 26 10 26 8 25 8 25 8 26 8 26 18 28 18 28 19 29 19 29 21 30 21 30 21 31 21 31 1 19 1 19 1 18 1 18 34 35 36 34 35 36 34 35 179.6722 -0.5124 -1.0068 179.0497 -0.9148 179.3672 -85.5756 154.0672 36.8463 179.5059 -0.4644 -0.2672 179.7625 -179.9236 0.1342 -0.1455 179.9123 0.1027 -179.9596 -179.8251 0.1126 -0.0999 179.9598 179.8246 -0.1156 179.5985 -0.113 -0.3269 -180.0384 179.7342 -0.1902 -0.09 179.9856 -179.7085 0.3163 0.0926 -179.8827 -0.0095 179.9131 -179.9457 -0.0231 0.0033 179.9785 179.9431 -0.0817 -179.9314 0.0297 0.0399 180.001 179.951 0.004 -0.0186 -179.9656 -0.0274 179.9662 -179.989 0.0047 -0.0144 179.9792 179.9324 -0.074 -179.9943 -0.0062 0.012 -179.9998 -179.9847 0.0272 0.0217 -179.9664 65.5704 -55.6128 -175.121 -179.3208 59.4961 -60.0121 -55.2468 -176.43 -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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6284999999998 AuxInfo=1/0/N:22,20,9,10,18,19,15,16,11,12,7,21,13,8,14,17,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s7;s8s9;s8s10;s6;s3s4s7;s13;s13;s2s5s6;s15;s16;s3;s1s18s19;s20;s9;s10;s11;s12;s6;s15;s16;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.080276 0.000000 13.665975 6.304077 0.000000 14.332052 6.393557 2.262089 0.000000 6.865896 2.319435 6.801380 7.596939 0.000000 5.923838 2.217338 8.364152 8.605410 2.358665 0.000000 11.943927 4.148754 2.348335 2.419303 5.178391 6.318490 0.000000 9.304072 1.395858 4.916863 5.057285 2.865530 3.563425 2.760386 0.000000 11.665605 3.603185 3.647295 2.896925 5.217867 5.816047 1.409244 2.399023 0.000000 10.999536 3.716367 2.699960 3.657428 4.137893 5.687205 1.403039 2.392870 2.440726 0.000000 10.391349 2.314400 4.773981 4.285049 4.239193 4.493149 2.426030 1.407771 1.389919 2.817967 0.000000 9.623919 2.483872 4.096341 4.842985 2.782166 4.317454 2.429016 1.395498 2.822759 1.396590 2.463736 0.000000 4.491562 3.609001 9.555007 9.955019 2.992674 1.433435 7.619987 4.897796 7.210688 6.855905 5.909637 5.460564 0.000000 13.387940 5.624778 1.377894 1.211446 6.574936 7.797234 1.478908 4.238859 2.475117 2.516393 3.759510 3.793900 9.092311 0.000000 3.988430 4.609757 10.780796 11.001006 4.380938 2.424460 8.738929 5.980107 8.171012 8.094620 6.810900 6.711921 1.410977 10.217834 0.000000 3.990699 4.324337 9.678018 10.383497 2.876734 2.485610 7.979719 5.413966 7.808566 7.008883 6.617501 5.635713 1.406029 9.410714 2.450428 0.000000 6.843448 1.406780 7.062090 7.496336 1.204556 1.394268 5.133013 2.462717 4.845585 4.366209 3.653977 2.976383 2.501044 6.599778 3.738983 2.969552 0.000000 2.694320 5.923020 11.976260 12.312984 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0.000000 9.917530 2.523110 4.186838 4.898979 2.906366 4.381929 2.462340 1.415902 2.843215 1.409935 2.468548 0.000000 4.634467 3.630510 9.741441 10.066955 3.022279 1.421997 7.739605 4.957803 7.302510 6.965862 5.979076 5.558083 0.000000 13.712603 5.716912 1.398855 1.257811 6.745667 7.909327 1.489300 4.304705 2.495763 2.548206 3.793016 3.840089 9.223861 0.000000 4.104629 4.614551 10.945142 11.074275 4.417930 2.427194 8.833325 6.017979 8.232466 8.186485 6.852462 6.794519 1.420282 10.322272 0.000000 4.114253 4.403852 9.953006 10.589175 2.944554 2.497144 8.180124 5.545660 7.974594 7.202317 6.753271 5.811760 1.419854 9.627193 2.456367 0.000000 7.020948 1.425360 7.230528 7.610450 1.250834 1.381803 5.245139 2.519814 4.939481 4.457556 3.725570 3.054434 2.514971 6.723144 3.749244 3.037887 0.000000 2.794512 5.957836 12.192015 12.426804 5.422480 3.729996 10.146617 7.340031 9.604705 9.418442 8.234914 8.012344 2.457280 11.635070 1.408989 2.841310 4.962169 0.000000 2.796932 5.793406 11.309497 11.996313 4.303426 3.770401 9.582590 6.956150 9.383714 8.575759 8.151165 7.196152 2.447450 11.022704 2.822708 1.410995 4.445052 2.455775 0.000000 15.544691 7.912702 1.494434 2.763274 8.487527 10.010913 3.777387 6.496127 4.950758 4.270587 6.202232 5.680136 11.235736 2.459490 12.437302 11.431459 8.724914 13.686446 12.779281 0.000000 1.823381 6.433254 12.338763 12.829501 5.356288 4.231729 10.462565 7.724668 10.100671 9.571314 8.788476 8.166755 2.811087 11.933625 2.425613 2.436905 5.221632 1.408223 1.407032 13.824806 0.000000 16.157152 8.550228 2.490352 3.334186 9.137285 10.639749 4.497875 7.154423 5.572879 5.014561 6.820706 6.378730 11.862147 3.227469 13.053678 12.059111 9.368531 14.301676 13.400080 1.531308 14.442823 0.000000 12.788789 4.545024 4.044607 2.549391 6.402388 6.738393 2.169865 3.436343 1.094452 3.434230 2.179844 3.937476 8.155231 2.671999 8.983577 8.921267 5.885678 10.377959 10.323387 5.059270 10.965703 5.603616 0.000000 11.770045 4.681465 2.413288 4.020879 4.729192 6.515004 2.170360 3.422123 3.435982 1.093189 3.915871 2.171061 7.610403 2.764949 8.902396 7.666289 5.155108 10.064923 8.989191 3.818427 10.084813 4.585918 4.328970 0.000000 10.500920 2.527842 5.830449 4.971261 4.831299 4.477722 3.449188 2.169078 2.183362 3.916029 1.093592 3.448140 5.892396 4.677839 6.562645 6.859066 3.951438 7.969815 8.214123 7.128089 8.684308 7.703279 2.537665 5.009207 0.000000 9.260154 2.806522 4.832399 5.859785 2.215389 4.171989 3.453116 2.182707 3.933119 2.181594 3.455185 1.089932 5.146597 4.726980 6.484701 5.152872 2.790710 7.589306 6.486248 6.294036 7.570859 6.983077 5.027405 2.514290 4.343541 0.000000 6.555725 2.242388 8.678420 8.584404 3.214679 1.022493 6.441456 3.655660 5.713529 6.001921 4.317859 4.695515 2.100217 7.918015 2.570223 3.393369 2.036522 3.976198 4.547336 10.151494 4.761849 10.767519 6.423121 6.866335 3.993788 4.710204 0.000000 4.961372 4.570228 11.004179 10.900432 4.925465 2.643508 8.779721 5.988826 8.018704 8.300137 6.616079 6.955022 2.188316 10.255603 1.096715 3.452463 4.023726 2.166866 3.919407 12.482082 3.417959 13.088640 8.664085 9.114107 6.161559 6.813770 2.338495 0.000000 4.974105 4.180070 9.179377 10.005812 2.232788 2.750030 7.570859 5.111926 7.538591 6.479284 6.428536 5.133575 2.180726 8.973532 3.445869 1.091585 2.754841 3.932892 2.177173 10.637662 3.429179 11.267339 8.545562 6.833293 6.705751 4.347011 3.759736 4.355858 0.000000 2.927323 6.785572 13.118996 13.232810 6.458058 4.604243 11.009196 8.193529 10.376161 10.355883 8.985356 8.958638 3.450036 12.497777 2.178072 3.934663 5.906097 1.093365 3.445685 14.611893 2.179108 15.221172 11.086951 11.046579 8.616183 8.595599 4.669576 2.498675 5.026247 0.000000 2.926262 6.532639 11.640893 12.514592 4.741703 4.665217 10.079689 7.581926 10.016273 8.971627 8.853353 7.639165 3.439844 11.478021 3.916320 2.174364 5.129534 3.443966 1.093636 13.082046 2.174910 13.697048 11.000740 9.264790 9.017024 6.816665 5.518315 5.013006 2.508998 4.345304 0.000000 15.703897 8.371020 2.053878 3.754504 8.682480 10.377752 4.421644 6.980616 5.699699 4.634050 6.860844 6.007757 11.533603 3.281665 12.788367 11.611322 9.051463 13.987015 12.919648 1.101916 14.029053 2.197558 5.927581 3.968186 7.840499 6.470541 10.606000 12.911292 10.756606 14.947342 13.142271 0.000000 16.043176 8.214835 2.121540 2.440518 9.015233 10.370864 4.015489 6.800690 4.988554 4.762436 6.319220 6.150808 11.645734 2.579492 12.788133 11.939658 9.138563 14.074656 13.308533 1.104073 14.295647 2.188575 4.896620 4.489434 7.153080 6.868334 10.424032 12.756566 11.200560 14.962347 13.670145 1.810585 0.000000 16.114962 8.319140 2.799281 2.866494 9.152349 10.454368 4.304756 6.944787 5.160360 5.051792 6.439179 6.361317 11.726432 3.046592 12.848991 12.037260 9.249541 14.134490 13.400845 2.180964 14.370340 1.102563 5.038579 4.847837 7.224655 7.080963 10.490323 12.803851 11.315786 15.010372 13.772657 3.109661 2.510912 0.000000 15.731295 8.424511 2.724552 4.015798 8.780096 10.412324 4.643502 7.073337 5.805586 4.889230 6.923552 6.178754 11.566949 3.626091 12.799821 11.666061 9.115930 13.998430 12.969788 2.184774 14.058397 1.103523 6.002783 4.334002 7.857175 6.653818 10.621085 12.907498 10.832792 14.945821 13.206163 2.552966 3.106573 1.795764 0.000000 17.232238 9.640443 3.443665 4.141694 10.206152 11.734690 5.544172 8.238627 6.592509 6.074585 7.874578 7.452094 12.954418 4.203564 14.151261 13.132945 10.458029 15.397299 14.467133 2.169645 15.525301 1.106007 6.543399 5.595980 8.736549 8.035150 11.861382 14.185741 12.324505 16.319949 14.741615 2.537181 2.551973 1.788798 1.790001 0.000000 1.2160287 0.0602305 0.0577363 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= 226 226 226 226 226 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13530 NPrTT= 69138 LenC2= 9897 LenP2D= 31072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.46D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1432.07958571035 -1431.98774286073 0.091842849614 -1432.34542126402 -0.357678403292 -1432.40767605260 -0.062254788578 -1432.51029120532 -0.102615152718 -1432.51486473526 -0.004573529941 -1432.51565420130 -0.000789466043 -1432.51583735941 -0.000183158107 -1432.51586145111 -0.000024091701 -1432.51592740854 -0.000065957424 -1432.51592699499 0.000000413543 -1432.51592780347 -0.000000808473 -1432.51592799009 -0.000000186626 -1432.51592801323 -0.000000023138 -1432.51592801541 -0.000000002181 -1432.51592801551 -0.000000000099 -1432.51592801549 0.000000000020 -1432.51592802 17 1.427738789264e+03 -6.733834405420e+03 2.188628094694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.94060840e-02 2.99143508e-01 2.70930277e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 8 8 8 8 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 1 1 1 1 1 0.045052300 -0.014399511 -0.008089000 0.006674005 0.007251242 0.004434380 0.012590558 -0.012773389 -0.009481335 -0.041518954 0.048308710 0.030320404 -0.000569749 -0.058269457 -0.034999077 0.006678914 -0.010704836 -0.006322715 -0.007636708 0.003057871 0.002094591 0.003789255 0.011546884 0.007130598 -0.007307482 0.007937218 0.004907754 -0.003786086 -0.007558296 -0.004707522 -0.002613454 -0.000676022 -0.000435743 0.003198052 -0.014495250 -0.008897505 -0.017513340 0.011510928 0.006711265 0.035450114 -0.032577667 -0.021665182 -0.003095530 0.000185910 0.000089372 -0.009992635 -0.008760046 -0.005363057 0.016442880 0.061518658 0.037173186 0.004921753 0.005575358 0.003389859 0.000901362 -0.004093998 -0.002466099 -0.000189838 -0.002489936 -0.009829150 -0.022502302 0.006662185 0.003693752 -0.005124098 -0.000595263 0.009884396 -0.001003291 -0.001109765 -0.000661725 0.000355130 0.002027609 0.001180264 0.002621891 0.001734885 0.001065461 -0.002680584 0.003449004 0.002112853 -0.003273963 -0.004789415 -0.002911618 -0.001746528 0.004099599 0.002435516 0.002467246 0.003062395 0.001843048 0.001735681 0.000533861 0.000337885 0.000692077 -0.000973933 -0.000559274 -0.007460320 0.000828655 0.001435880 -0.002634902 -0.001374847 0.000117712 -0.000301598 0.002344530 -0.000048748 0.002972485 -0.004248131 -0.001596785 -0.005592343 -0.001745740 -0.002323644 0.061518658 0.014757727 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1432.53355804413 -1432.53375636795 -0.000198323824 -1432.53375303682 0.000003331135 -1432.53375777711 -0.000004740289 -1432.53384106762 -0.000083290518 -1432.53384014266 0.000000924965 -1432.53384152750 -0.000001384843 -1432.53384155137 -0.000000023862 -1432.53384164718 -0.000000095818 -1432.53384164796 -0.000000000782 -1432.53384164809 -0.000000000125 -1432.53384164813 -0.000000000039 -1432.53384165 12 1.426627464294e+03 -6.675755699276e+03 2.160218581298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795326. IVT= 218302 IEndB= 218302 NGot= 939524096 MDV= 398215939 LenX= 398215939 LenY= 398149962 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22402 0.97459 1.01038 1.08801 0.92824 1.78362 1.80167 1.80224 0.22877 0.22751 0.22777 0.68016 0.90830 0.91232 0.59867 0.94507 0.96979 1.13229 0.85942 0.94204 0.89175 0.98972 1.21027 1.24804 0.20009 0.40738 0.45756 1.13240 0.85929 0.94884 0.90246 1.05899 1.14474 1.21190 0.27108 0.33998 0.41906 1.13252 0.85917 0.97398 0.85903 1.20745 1.11172 1.05776 0.34777 0.33857 0.37271 1.13252 0.85918 0.97447 0.85628 1.29205 1.03765 1.05681 0.42575 0.26249 0.35499 1.15908 0.83118 0.82106 0.74061 0.96259 1.04108 1.13444 0.10987 0.25699 0.40034 1.17432 0.81392 0.75224 0.47095 0.88541 0.89461 0.83828 -0.08014 -0.09651 0.11500 1.17449 0.81401 0.77877 0.31043 0.72980 0.93008 0.85733 -0.06996 -0.02648 0.11955 1.17440 0.81402 0.75541 0.55747 0.93134 0.88552 0.78804 0.08500 0.14545 0.19025 1.17440 0.81395 0.75298 0.58965 0.92097 0.89259 0.78948 0.02460 0.16712 0.20329 1.17434 0.81408 0.74921 0.55871 0.92185 0.88817 0.82042 0.06332 0.18561 0.22550 1.17433 0.81408 0.75016 0.54640 0.93644 0.88580 0.81207 0.01413 0.15515 0.21125 1.17438 0.81414 0.76591 0.29496 0.81626 0.91135 0.84700 -0.09777 -0.11838 0.09841 1.17461 0.81384 0.80361 0.24008 0.92315 0.77764 0.74924 0.07141 0.10932 0.15039 1.17434 0.81412 0.74824 0.55000 0.90825 0.89305 0.82609 0.09358 0.18918 0.23682 1.17434 0.81410 0.75233 0.54946 0.94317 0.87881 0.80500 0.07606 0.13011 0.20181 1.17449 0.81429 0.79838 0.15442 0.82528 0.83441 0.80956 0.12443 0.09113 0.12979 1.17438 0.81411 0.75472 0.51406 0.93218 0.87877 0.80482 0.07770 0.05895 0.17165 1.17439 0.81407 0.75382 0.53482 0.90481 0.90154 0.80819 -0.05795 0.15547 0.20596 1.17445 0.81419 0.75120 0.60360 0.66761 0.97004 0.93418 0.05715 0.14778 0.13632 1.17449 0.81401 0.74917 0.64552 0.76816 0.90938 0.86009 -0.03837 0.05183 0.18773 1.17423 0.81440 0.72796 0.67388 0.91385 0.91697 0.88718 0.19781 0.20108 0.15794 0.50983 0.21553 0.51101 0.21548 0.51158 0.23070 0.50564 0.19051 0.48824 0.17330 0.51418 0.25385 0.50573 0.19164 0.51122 0.23097 0.51089 0.23184 0.51606 0.26190 0.51021 0.25521 0.50827 0.24029 0.50866 0.26435 0.50712 0.27551 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O O O 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 H H H H H -0.054990 -0.338549 -0.288726 -0.260689 -0.252181 -0.457232 0.231928 0.381969 -0.326897 -0.329027 -0.401212 -0.299818 0.493731 0.186709 -0.433667 -0.325189 0.243817 -0.181342 -0.195106 -0.256534 -0.122013 -0.665289 0.274634 0.273515 0.257714 0.303854 0.338467 0.231970 0.302635 0.257813 0.257274 0.222043 0.234582 0.251446 0.226994 0.217368 0.00000 -1.52730632e-01 3.49037477e-01 2.79191142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3882 0.8872 0.7096 1.2006 -141.3988 -127.3751 -134.7860 22.5245 11.6805 6.4161 -6.8788 7.1448 -0.2660 22.5245 11.6805 6.4161 -420.1336 47.1621 73.4543 -33.4339 -32.7300 6.7030 -63.9879 13.8253 28.3613 16.7506 -21474.5533 -936.4254 -440.1628 1240.0587 875.1581 111.0325 -147.2071 241.2163 -184.6643 -3546.8886 -3580.6123 -214.3155 69.7602 78.3700 30.8719 0 -1432.5338416 7.898E-9 1.155E-4 -5.1142466,5.3120109,-0.1977643,16.7464193,8.6841301,4.7702032 C01 [X(C16H14Cl1N1O4)] -0.1527306 0.3490375 0.2791911 @ -0.000044624 0.000013396 0.000008506 0.000231734 -0.000024324 -0.000051028 0.000231097 0.000017831 -0.000235759 -0.000027786 0.000180263 -0.000036151 0.000072149 -0.000020911 -0.000020070 -0.000053950 0.000175292 0.000077019 0.000211454 -0.000124114 -0.000126296 0.000008022 0.000077120 0.000063968 -0.000014288 0.000079815 0.000031465 -0.000080466 -0.000057279 -0.000053619 -0.000123595 0.000022939 0.000036839 0.000083414 0.000008926 -0.000014687 0.000013635 -0.000065144 -0.000033046 -0.000480491 -0.000226696 0.000176804 0.000008785 0.000060379 0.000036499 -0.000067475 -0.000138309 -0.000065948 -0.000209825 -0.000029062 0.000023570 -0.000273576 0.000068294 0.000039301 -0.000257366 0.000049250 0.000025733 0.000181512 -0.000099902 0.000142343 0.000558516 -0.000119543 -0.000070316 -0.000192613 0.000098822 -0.000026152 0.000017203 0.000030137 0.000017831 -0.000003816 -0.000014035 -0.000012349 0.000038926 0.000041724 0.000030046 -0.000029956 -0.000042430 -0.000009230 0.000006420 -0.000074658 -0.000032323 0.000005496 0.000053225 0.000023616 0.000067294 0.000019589 0.000002485 0.000054567 0.000044549 0.000024481 0.000014770 -0.000053009 -0.000030510 -0.000017599 0.000073816 0.000021525 -0.000007188 0.000051133 -0.000037628 -0.000009461 0.000034326 0.000094373 0.000074298 -0.000103201 -0.000027599 0.000014783 -0.000008208 0.000006308 305.6284999999998 AuxInfo=1/0/N:22,20,9,10,18,19,15,16,11,12,7,21,13,8,14,17,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s7;s8s9;s8s10;s6;s3s4s7;s13;s13;s2s5s6;s15;s16;s3;s1s18s19;s20;s9;s10;s11;s12;s6;s15;s16;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000295386 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6284999999998 0 1 AuxInfo=1/0/N:22,20,9,10,18,19,15,16,11,12,7,21,13,8,14,17,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s7;s8s9;s8s10;s6;s3s4s7;s13;s13;s2s5s6;s15;s16;s3;s1s18s19;s20;s9;s10;s11;s12;s6;s15;s16;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1329.inp" -scrdir="/scratch/" chk=000295386-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 000295386 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 35 16 16 16 16 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 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 3 0 0 0 0 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000545 0.000121 0.090429 0.028697 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.723483e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1656.3758241951 256 596 256 83 83 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6284999999998 AuxInfo=1/0/N:22,20,9,10,18,19,15,16,11,12,7,21,13,8,14,17,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s7;s8s9;s8s10;s6;s3s4s7;s13;s13;s2s5s6;s15;s16;s3;s1s18s19;s20;s9;s10;s11;s12;s6;s15;s16;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.254143 0.000000 14.066755 6.437076 0.000000 14.630926 6.469345 2.335828 0.000000 7.057890 2.389035 7.011146 7.773541 0.000000 6.054934 2.236785 8.519236 8.702071 2.367411 0.000000 12.249631 4.230584 2.395446 2.438512 5.338122 6.420185 0.000000 9.532922 1.420786 5.025921 5.109952 2.976941 3.610319 2.816003 0.000000 11.918747 3.672433 3.701206 2.887990 5.363528 5.904837 1.419921 2.435249 0.000000 11.313396 3.771790 2.776996 3.712637 4.273378 5.765229 1.417271 2.427045 2.449434 0.000000 10.611180 2.365559 4.843964 4.291098 4.360923 4.565566 2.448601 1.415415 1.403856 2.822748 0.000000 9.917530 2.523110 4.186838 4.898979 2.906367 4.381928 2.462339 1.415902 2.843216 1.409934 2.468548 0.000000 4.634467 3.630510 9.741442 10.066956 3.022279 1.421997 7.739605 4.957803 7.302510 6.965862 5.979076 5.558083 0.000000 13.712603 5.716912 1.398856 1.257810 6.745667 7.909327 1.489300 4.304705 2.495763 2.548206 3.793016 3.840089 9.223861 0.000000 4.104629 4.614550 10.945143 11.074275 4.417929 2.427194 8.833325 6.017978 8.232465 8.186484 6.852462 6.794519 1.420282 10.322272 0.000000 4.114253 4.403852 9.953006 10.589175 2.944553 2.497144 8.180124 5.545660 7.974593 7.202317 6.753271 5.811760 1.419855 9.627193 2.456367 0.000000 7.020947 1.425360 7.230529 7.610450 1.250835 1.381802 5.245139 2.519814 4.939481 4.457557 3.725570 3.054435 2.514971 6.723145 3.749243 3.037886 0.000000 2.794512 5.957835 12.192015 12.426804 5.422479 3.729996 10.146617 7.340031 9.604704 9.418442 8.234914 8.012344 2.457280 11.635070 1.408989 2.841310 4.962169 0.000000 2.796931 5.793406 11.309498 11.996314 4.303426 3.770401 9.582590 6.956150 9.383714 8.575760 8.151165 7.196153 2.447450 11.022704 2.822707 1.410995 4.445052 2.455774 0.000000 15.544691 7.912703 1.494434 2.763274 8.487528 10.010913 3.777388 6.496128 4.950758 4.270588 6.202232 5.680137 11.235737 2.459491 12.437302 11.431459 8.724915 13.686446 12.779282 0.000000 1.823381 6.433254 12.338763 12.829501 5.356287 4.231729 10.462564 7.724668 10.100671 9.571313 8.788476 8.166755 2.811087 11.933625 2.425612 2.436905 5.221631 1.408223 1.407031 13.824807 0.000000 16.157152 8.550229 2.490352 3.334186 9.137286 10.639750 4.497875 7.154423 5.572880 5.014562 6.820706 6.378730 11.862148 3.227470 13.053678 12.059111 9.368532 14.301676 13.400081 1.531309 14.442823 0.000000 12.788789 4.545024 4.044607 2.549392 6.402388 6.738392 2.169865 3.436343 1.094452 3.434230 2.179843 3.937476 8.155231 2.671999 8.983576 8.921267 5.885678 10.377959 10.323387 5.059271 10.965702 5.603617 0.000000 11.770045 4.681465 2.413288 4.020879 4.729192 6.515004 2.170359 3.422123 3.435982 1.093189 3.915870 2.171061 7.610403 2.764949 8.902396 7.666289 5.155108 10.064922 8.989192 3.818427 10.084813 4.585918 4.328970 0.000000 10.500919 2.527842 5.830449 4.971261 4.831299 4.477722 3.449189 2.169078 2.183362 3.916029 1.093593 3.448140 5.892396 4.677839 6.562645 6.859066 3.951438 7.969815 8.214123 7.128090 8.684308 7.703279 2.537665 5.009207 0.000000 9.260154 2.806522 4.832400 5.859786 2.215389 4.171989 3.453116 2.182707 3.933120 2.181594 3.455186 1.089933 5.146598 4.726980 6.484701 5.152872 2.790711 7.589306 6.486248 6.294037 7.570859 6.983078 5.027406 2.514290 4.343541 0.000000 6.555725 2.242388 8.678421 8.584404 3.214679 1.022493 6.441456 3.655660 5.713529 6.001921 4.317859 4.695515 2.100216 7.918015 2.570223 3.393369 2.036522 3.976198 4.547336 10.151495 4.761849 10.767520 6.423121 6.866335 3.993787 4.710204 0.000000 4.961372 4.570227 11.004180 10.900432 4.925465 2.643508 8.779720 5.988826 8.018704 8.300137 6.616079 6.955022 2.188316 10.255603 1.096715 3.452463 4.023726 2.166867 3.919407 12.482082 3.417959 13.088641 8.664084 9.114107 6.161559 6.813770 2.338495 0.000000 4.974104 4.180070 9.179378 10.005812 2.232788 2.750030 7.570859 5.111926 7.538591 6.479284 6.428536 5.133576 2.180727 8.973532 3.445869 1.091585 2.754841 3.932891 2.177174 10.637663 3.429179 11.267340 8.545562 6.833293 6.705752 4.347012 3.759736 4.355858 0.000000 2.927323 6.785571 13.118996 13.232810 6.458057 4.604242 11.009196 8.193528 10.376161 10.355882 8.985357 8.958638 3.450035 12.497776 2.178072 3.934663 5.906097 1.093365 3.445684 14.611893 2.179108 15.221172 11.086950 11.046579 8.616182 8.595599 4.669575 2.498675 5.026247 0.000000 2.926262 6.532639 11.640893 12.514592 4.741703 4.665218 10.079688 7.581925 10.016273 8.971626 8.853354 7.639165 3.439845 11.478021 3.916321 2.174365 5.129534 3.443966 1.093636 13.082046 2.174910 13.697048 11.000740 9.264790 9.017024 6.816665 5.518315 5.013006 2.508998 4.345304 0.000000 15.703897 8.371020 2.053877 3.754504 8.682480 10.377752 4.421644 6.980616 5.699699 4.634050 6.860843 6.007756 11.533603 3.281666 12.788367 11.611322 9.051463 13.987014 12.919648 1.101916 14.029052 2.197558 5.927582 3.968186 7.840499 6.470540 10.606000 12.911292 10.756606 14.947342 13.142271 0.000000 16.043175 8.214835 2.121539 2.440518 9.015233 10.370864 4.015489 6.800690 4.988554 4.762436 6.319219 6.150808 11.645734 2.579492 12.788133 11.939658 9.138563 14.074655 13.308533 1.104072 14.295646 2.188576 4.896620 4.489434 7.153080 6.868334 10.424032 12.756566 11.200560 14.962346 13.670145 1.810585 0.000000 16.114961 8.319140 2.799281 2.866493 9.152349 10.454367 4.304756 6.944787 5.160360 5.051792 6.439178 6.361316 11.726432 3.046592 12.848991 12.037259 9.249540 14.134490 13.400845 2.180964 14.370339 1.102563 5.038579 4.847836 7.224654 7.080962 10.490323 12.803851 11.315786 15.010371 13.772656 3.109660 2.510911 0.000000 15.731296 8.424512 2.724552 4.015798 8.780097 10.412324 4.643502 7.073337 5.805587 4.889231 6.923553 6.178754 11.566950 3.626092 12.799821 11.666062 9.115931 13.998430 12.969789 2.184775 14.058397 1.103523 6.002783 4.334002 7.857176 6.653819 10.621086 12.907499 10.832792 14.945822 13.206163 2.552966 3.106573 1.795764 0.000000 17.232237 9.640443 3.443665 4.141694 10.206152 11.734690 5.544172 8.238627 6.592509 6.074585 7.874578 7.452093 12.954418 4.203564 14.151261 13.132945 10.458029 15.397299 14.467133 2.169645 15.525300 1.106006 6.543399 5.595980 8.736550 8.035149 11.861382 14.185741 12.324505 16.319949 14.741615 2.537181 2.551973 1.788798 1.790000 0.000000 C16H14ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6284999999998 AuxInfo=1/0/N:22,20,9,10,18,19,15,16,11,12,7,21,13,8,14,17,1,6,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36ClOOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s2;s7;s7;s8s9;s8s10;s6;s3s4s7;s13;s13;s2s5s6;s15;s16;s3;s1s18s19;s20;s9;s10;s11;s12;s6;s15;s16;s18;s19;s20;s20;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2160287 0.0602305 0.0577363 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= 13530 NPrTT= 69138 LenC2= 9897 LenP2D= 31072. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 6.46D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 227 227 227 227 227 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1432.10036911714 -1431.88556033861 0.214808778536 -1432.33884261574 -0.453282277130 -1432.36082501662 -0.021982400879 -1432.51806467123 -0.157239654616 -1432.53132673951 -0.013262068283 -1432.53338476499 -0.002058025478 -1432.53379822773 -0.000413462734 -1432.53384144621 -0.000043218483 -1432.53386764408 -0.000026197873 -1432.53386909736 -0.000001453277 -1432.53386838305 0.000000714315 -1432.53387139214 -0.000003009092 -1432.53387149668 -0.000000104541 -1432.53387150177 -0.000000005097 -1432.53387150192 -0.000000000146 -1432.53387150201 -0.000000000089 -1432.53387150203 -0.000000000023 -1432.53387150 18 1.426627493718e+03 -6.675755792169e+03 2.160218602754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218722 IEndB= 218722 NGot= 402653184 MDV= 402516895 LenX= 402516895 LenY= 402450918 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652564 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= 610000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.44D-14 1.00D-09 XBig12= 7.95D+02 1.61D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 2.16D+02 3.95D+00. 108 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 9.08D-01 1.53D-01. 108 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.08D-03 5.41D-03. 90 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 1.76D-07 3.99D-05. 22 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 1.92D-11 4.03D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 3.58D-15 8.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 546 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.463 -1.297 192.809 2.210 6.290 89.084 613.413 -14.249 434.972 7.695 22.266 130.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3013.500S 2018-04-22T22:02:14.000+02:00 -100.70781 -18.83687 -18.80365 -18.77922 -18.75732 -14.07158 -10.08022 -10.02847 -9.99379 -9.98041 -9.97446 -9.95676 -9.93585 -9.93496 -9.93146 -9.93122 -9.92550 -9.92503 -9.92466 -9.92446 -9.92044 -9.89381 -9.18682 -7.01260 -6.99882 -6.99851 -1.04097 -1.00369 -0.96787 -0.92661 -0.89939 -0.81771 -0.79892 -0.76995 -0.72421 -0.70539 -0.70001 -0.69646 -0.68195 -0.62987 -0.60004 -0.58872 -0.57338 -0.56477 -0.54279 -0.52525 -0.50887 -0.50151 -0.47380 -0.45180 -0.44175 -0.44056 -0.43342 -0.42190 -0.41618 -0.41405 -0.40805 -0.40263 -0.39859 -0.39390 -0.39270 -0.37834 -0.36680 -0.36358 -0.35397 -0.35280 -0.34541 -0.34075 -0.33657 -0.32481 -0.32117 -0.31962 -0.30253 -0.29295 -0.27412 -0.27311 -0.25582 -0.25405 -0.25159 -0.24420 -0.23060 -0.22865 -0.21009 -0.09011 -0.06403 -0.06237 -0.05355 -0.02005 -0.01926 0.00672 0.03745 0.04369 0.05303 0.08271 0.08744 0.09480 0.09797 0.10107 0.10482 0.12470 0.13497 0.13833 0.14168 0.14436 0.14693 0.15302 0.15593 0.15959 0.16349 0.17350 0.18709 0.19541 0.19722 0.20403 0.20597 0.20779 0.22657 0.23551 0.24378 0.24427 0.25239 0.25369 0.26243 0.26815 0.26948 0.27752 0.28233 0.28580 0.28857 0.29562 0.30676 0.31184 0.31330 0.31993 0.32334 0.32459 0.33941 0.34108 0.34412 0.34938 0.35490 0.35762 0.36445 0.37351 0.37518 0.38202 0.38538 0.38807 0.39478 0.39662 0.40194 0.40902 0.41498 0.41869 0.42572 0.43226 0.44026 0.44442 0.45982 0.47132 0.47436 0.48747 0.49674 0.50350 0.52738 0.52832 0.54226 0.55891 0.57103 0.59267 0.60127 0.60826 0.61003 0.61840 0.64824 0.65818 0.66628 0.67593 0.68177 0.70023 0.71199 0.72236 0.72879 0.75774 0.76677 0.78153 0.78905 0.79128 0.81961 0.82255 0.83773 0.85165 0.87990 0.89084 0.89362 0.90708 0.91762 0.92606 0.93061 0.93792 0.94633 0.96119 0.98446 0.99079 1.00856 1.01671 1.03654 1.05107 1.07931 1.08273 1.08804 1.10510 1.11337 1.13836 1.16588 1.18028 1.21257 1.23587 1.25356 1.27394 1.28707 1.33634 1.38922 1.40785 1.45403 1.50124 1.67686 1.69326 1.70677 1.75790 5.87017 5.90154 5.90481 8.80248 22.24004 22.27821 22.36663 22.47142 22.48942 22.50323 22.54942 22.56088 22.56258 22.60193 22.61277 22.65195 22.66952 22.70907 22.75015 22.76542 31.47151 41.49733 41.51337 41.51687 41.55909 217.70425 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl O O O O 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 H H H H H -0.054969 -0.338629 -0.288673 -0.260651 -0.252205 -0.457125 0.231969 0.382070 -0.326884 -0.329084 -0.401237 -0.299917 0.493626 0.186623 -0.433649 -0.325109 0.243785 -0.181375 -0.195076 -0.256603 -0.122014 -0.665180 0.274634 0.273522 0.257729 0.303829 0.338465 0.231991 0.302639 0.257836 0.257266 0.222044 0.234609 0.251429 0.226961 0.217353 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 Cl O O O O N C C C C C C C C C C C C C C C C -0.054969 -0.338629 -0.288673 -0.260651 -0.252205 -0.118659 0.231969 0.382070 -0.052250 -0.055561 -0.143508 0.003911 0.493626 0.186623 -0.201657 -0.022470 0.243785 0.076461 0.062190 0.200050 -0.122014 0.030562 0.00000 -1.61058581e-01 4.33832523e-01 9.47301741e-02 4.08462582e+02 -1.29669321e+00 1.92809012e+02 2.21030896e+00 6.29006754e+00 8.90839405e+01 -7.3625 0.0024 0.0025 0.0026 1.1010 5.1091 16.0625 16.6000 36.4590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2054 16.1473 36.4561 46.4005 49.6749 66.1660 68.0422 88.3054 111.8252 129.6135 159.5015 165.0300 177.7208 219.7292 266.6458 288.8571 300.3434 320.8999 332.7922 363.8674 364.7433 402.5036 411.7576 413.0830 441.5093 477.1924 503.0788 507.6248 595.0577 616.9606 626.1656 642.8490 673.8681 675.2874 691.4897 703.5566 709.3633 740.9963 752.7308 786.0587 815.7303 817.4384 840.9685 842.5915 848.7374 859.7252 871.9328 939.7302 954.8162 975.6840 987.4846 994.8476 998.0053 999.3434 1011.1008 1062.1394 1075.6409 1096.4274 1114.1232 1118.2001 1144.0902 1156.0988 1164.8755 1187.6755 1201.0780 1249.4592 1262.8919 1280.5577 1298.0974 1298.5759 1358.6898 1370.5545 1381.8503 1392.1506 1404.3559 1417.2938 1455.4181 1463.3332 1479.7933 1484.3524 1486.7600 1511.2756 1578.4680 1596.4344 1610.1686 1613.7991 1621.9753 1681.8630 2993.8212 3029.8244 3088.6681 3094.0988 3119.7634 3127.2930 3156.7559 3168.1992 3174.7658 3175.8820 3177.6368 3194.2439 3211.7428 3543.3082 4.3783 7.3169 5.4250 5.4519 3.6339 6.6629 6.9966 5.4724 4.1390 6.9274 8.5427 8.0295 3.3748 1.4564 5.5483 7.9170 5.2047 3.8104 5.7354 7.1460 5.8088 5.3530 3.0067 2.9981 5.6710 5.0284 2.9668 2.9072 7.2316 7.2042 7.1842 1.5900 6.3134 4.7275 3.2291 3.4755 9.2504 3.4391 4.4521 4.0917 1.3779 1.5219 3.5915 1.4159 1.2900 5.8530 1.5713 1.3568 9.0606 1.3201 1.3424 4.1854 1.3416 3.2787 2.6295 4.1577 2.6699 2.1586 1.3581 1.3323 3.0696 1.7533 1.7558 1.1130 1.9050 3.8249 2.1475 1.1157 1.2971 1.3091 1.2969 5.4731 6.7996 1.2328 3.9936 3.8803 1.1058 1.0440 2.2154 1.2448 1.8086 2.3856 8.1495 5.6328 6.3220 6.9337 8.3653 9.4807 1.0363 1.0592 1.0973 1.1037 1.1057 1.0905 1.0885 1.0907 1.0925 1.0952 1.0957 1.0956 1.0949 1.0763 0.0006 0.0011 0.0042 0.0069 0.0053 0.0172 0.0191 0.0251 0.0305 0.0686 0.1280 0.1288 0.0628 0.0414 0.2324 0.3892 0.2766 0.2312 0.3742 0.5574 0.4553 0.5110 0.3003 0.3014 0.6513 0.6746 0.4424 0.4414 1.5087 1.6157 1.6596 0.3871 1.6891 1.2701 0.9097 1.0136 2.7425 1.1126 1.4863 1.4896 0.5402 0.5992 1.4965 0.5922 0.5475 2.5489 0.7038 0.7059 4.8668 0.7404 0.7713 2.4406 0.7873 1.9292 1.5838 2.7636 1.8200 1.5289 0.9932 0.9815 2.3673 1.3807 1.4037 0.9250 1.6192 3.5181 2.0180 1.0779 1.2878 1.3007 1.4105 6.0573 7.6499 1.4077 4.6406 4.5924 1.3800 1.3172 2.8583 1.6160 2.3555 3.2102 11.9633 8.4582 9.6572 10.6393 12.9664 15.8005 5.4727 5.7285 6.1675 6.2255 6.3408 6.2839 6.3911 6.4502 6.4877 6.5083 6.5184 6.5863 6.6545 7.9613 2.7670 0.2646 0.2547 0.5598 0.1901 4.9166 0.4197 0.1646 2.3326 1.1685 0.3965 2.7445 2.5221 2.3562 6.1820 1.1842 4.8221 8.1418 0.1787 21.1876 1.8314 18.4990 0.0046 0.0055 6.2464 4.4866 4.3801 40.4771 12.0639 6.0654 0.1767 24.0437 6.7713 10.4450 81.8657 1.6225 9.5677 9.3759 14.4393 1.8778 42.9713 1.1220 2.7400 59.6769 6.5633 4.7843 68.8583 1.5897 411.3514 2.3731 0.0272 22.3697 0.6049 9.9291 110.5110 454.2711 69.7496 28.8400 82.9175 31.2765 907.1400 24.6380 133.0974 6.6299 215.8703 471.3006 35.8881 3.2392 19.6811 0.2946 18.9899 132.3380 0.8123 25.0102 46.1450 48.2590 46.4590 15.0083 16.3230 199.1369 258.6651 536.9569 53.3628 53.5456 54.1448 31.3913 206.6038 243.7862 23.5592 38.1063 41.6979 0.8173 30.1763 12.7551 0.8462 1.8451 3.5428 2.3299 2.8768 5.0523 3.4666 35.7293 17 8 8 8 8 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 1 1 1 1 1 -0.01 -0.02 0.06 0.00 0.02 -0.08 0.00 0.03 -0.08 -0.01 0.01 0.18 -0.01 0.00 0.13 0.00 0.01 -0.10 0.00 0.02 0.01 0.00 0.02 -0.04 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