Gaussian 09 GINC-KIMIK2076 CBGUSER 000234422 EM64L-G09RevD.01 15-Dec-2017 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 283.6476999999998 0 1 AuxInfo=1/0/N:14,20,21,18,19,11,16,10,13,8,7,15,17,6,9,5,12,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:34ClO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s4;s6;s7s10;s2s3s9;s9;s7;;s13s15;s1s15;s15;s17;s18;s19s20;s8;s3;s10;s11;s13;s14;s14;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20917.inp" -scrdir="/scratch/" chk=000234422.chk nprocshared=4 mem=3GB #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 000234422 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 16 14 14 12 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 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 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 3 3 4 4 5 5 6 7 7 7 8 9 9 10 10 11 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 17 12 5 12 23 6 9 6 8 10 8 11 14 22 12 13 11 24 25 16 26 27 28 29 16 17 18 30 19 20 31 21 32 21 33 34 1.7252 1.2141 1.4076 1.4237 1.0231 1.4039 1.3083 1.4237 1.4122 1.4186 1.3915 1.4201 1.4919 1.0872 1.5077 1.4684 1.381 1.0933 1.0889 1.3424 1.0981 1.0982 1.1009 1.101 1.4692 1.4053 1.4061 1.0988 1.396 1.3969 1.0908 1.3978 1.09 1.3992 1.0896 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 12 6 3 3 6 4 4 5 8 8 11 5 5 7 4 4 12 6 6 11 7 7 10 2 2 3 9 9 16 7 7 7 27 27 28 16 16 17 13 13 15 1 1 15 15 15 20 17 17 21 18 18 21 19 19 20 3 3 3 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 23 23 9 6 8 8 5 10 10 11 14 14 7 22 22 12 13 13 11 24 24 10 25 25 3 9 9 16 26 26 27 28 29 28 29 29 17 18 18 15 30 30 15 19 19 20 31 31 21 32 32 21 33 33 20 34 34 122.1875 119.5708 118.2417 119.5501 117.8405 121.5697 120.5898 122.2667 118.8292 118.904 120.2454 120.7184 119.0362 119.3738 120.0424 120.5838 123.4211 121.9034 114.6756 120.0916 118.5283 121.3801 120.7955 119.1412 120.0633 118.1562 127.1104 114.7331 123.5988 114.3299 122.0684 113.1787 111.2833 111.2421 106.9383 106.9278 106.9313 120.7354 121.3743 117.8844 122.9615 121.3967 115.6416 119.4115 118.4456 122.1405 120.5853 119.4704 119.9432 118.9337 120.3989 120.6674 120.3804 119.7406 119.879 120.0751 119.8107 120.1143 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D79 D80 D81 D82 12 12 23 23 5 5 23 23 9 9 6 6 3 3 8 8 3 3 6 6 4 4 5 5 11 11 14 14 8 8 14 14 8 8 8 11 11 11 4 4 13 13 4 4 12 12 6 6 24 24 9 9 26 26 17 17 18 18 16 16 18 18 16 16 17 17 1 1 15 15 15 15 31 31 17 17 32 32 18 18 33 33 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 5 5 12 12 12 12 6 6 9 9 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 8 6 8 2 9 2 9 5 10 12 13 4 10 4 10 7 22 7 22 11 24 11 24 5 22 5 22 10 25 10 25 27 28 29 27 28 29 2 3 2 3 16 26 16 26 7 25 7 25 15 30 15 30 13 30 13 30 1 19 1 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 0.0845 -179.9795 -179.9806 -0.0446 -179.6178 0.18 0.4465 -179.7557 0.0329 179.8929 0.2687 -179.7317 -0.2105 179.9295 179.8529 -0.007 -179.9247 0.1043 0.0095 -179.9615 -179.8767 0.0868 -0.0118 179.9517 0.0065 179.9774 -179.9735 -0.0026 -0.0256 -179.9839 179.9547 -0.0035 -0.3282 -120.7864 120.0865 179.6916 59.2334 -59.8938 179.4046 -0.3719 -0.5949 179.6286 -0.5384 178.8492 179.4612 -1.1512 0.0281 179.986 -179.9343 0.0235 -179.5149 0.6558 1.1436 -178.6857 -137.6762 42.1621 43.2268 -136.9349 1.2517 -179.3296 -179.6205 -0.2018 179.1061 -0.5272 -0.0158 -179.6491 179.7072 -0.2665 0.2831 -179.6906 0.147 -179.9202 179.7786 -0.2887 -0.1451 179.8895 179.8285 -0.1368 -0.0653 179.8999 -179.998 -0.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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= 12246 NPrTT= 62607 LenC2= 9956 LenP2D= 31644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.80D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00871 0.01094 0.01139 0.01490 0.01546 0.01657 0.01742 0.01768 0.01810 0.01938 0.01963 0.02005 0.02039 0.02042 0.02049 0.02078 0.02082 0.02101 0.02102 0.02107 0.02115 0.02125 0.02132 0.02164 0.02196 0.02721 0.02966 0.04224 0.07151 0.07308 0.14800 0.15744 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16015 0.16040 0.16132 0.19774 0.21930 0.22069 0.22439 0.22544 0.22857 0.23401 0.23665 0.24296 0.24637 0.24922 0.25000 0.25019 0.25272 0.25560 0.26302 0.28824 0.31672 0.33110 0.33582 0.33635 0.33877 0.33925 0.33968 0.34432 0.34763 0.34836 0.34870 0.34901 0.34953 0.35171 0.35701 0.36559 0.38371 0.39717 0.40572 0.41580 0.41982 0.42258 0.43244 0.43454 0.43855 0.44294 0.44969 0.45620 0.46048 0.46156 0.47256 0.50706 0.56845 0.62219 0.90324 RFO step: Lambda=-7.20390947D-08. 1 2 0.00051599 0.00000019 0.00000023 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 D79 D80 D81 D82 3.46207 2.39764 2.64427 2.65964 1.93800 2.63444 2.53373 2.71410 2.67621 2.69018 2.66519 2.70326 2.86621 2.07354 2.83877 2.75937 2.64675 2.06759 2.07094 2.59420 2.07029 2.08450 2.09043 2.09055 2.76965 2.69547 2.70450 2.07264 2.65869 2.65523 2.06833 2.66849 2.06670 2.67683 2.06911 2.06908 2.17612 2.09258 2.01448 2.08897 2.03705 2.13683 2.10930 2.13048 2.08959 2.06311 2.07595 2.11176 2.09548 2.09950 2.09115 2.09253 2.14573 2.11754 2.01992 2.10576 2.05083 2.12660 2.11275 2.07818 2.09226 2.11303 2.18214 1.98802 2.14928 1.99252 2.14138 1.95345 1.93841 1.93808 1.88228 1.88178 1.86631 2.12473 2.13684 2.02162 2.19959 2.04040 2.04319 2.10096 2.03404 2.14819 2.13062 2.07077 2.08180 2.08131 2.09263 2.10925 2.09632 2.09139 2.09548 2.08832 2.08900 2.10587 -0.00026 3.14133 -3.14102 0.00057 -3.14001 0.00196 0.00078 -3.14043 0.00084 -3.14109 0.00111 -3.14033 -0.00129 3.14064 3.14031 -0.00095 -3.14099 0.00054 0.00060 -3.14106 -3.14086 0.00061 0.00041 -3.14131 0.00030 -3.14123 -3.14087 0.00078 -0.00085 3.14091 3.14033 -0.00109 -0.00528 -2.11012 2.09870 3.13674 1.03189 -1.04247 3.13956 -0.00243 -0.00217 3.13902 0.00636 -3.13695 -3.13509 0.00479 0.00049 -3.14127 -3.14098 0.00044 3.14005 -0.00022 0.00032 -3.13995 -3.14093 -0.00066 0.00030 3.14057 -0.00018 3.14128 -3.14144 0.00002 -3.14127 0.00033 -0.00002 3.14158 3.14144 0.00012 -0.00003 -3.14135 0.00002 -3.14154 -3.14158 0.00005 0.00003 -3.14147 3.14134 -0.00016 -0.00002 3.14147 3.14153 -0.00016 0.00002 0.00016 0.00001 -0.00004 -0.00001 -0.00002 0.00006 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00008 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 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0.00005 0.00000 -0.00003 -0.00005 0.00004 0.00001 0.00005 -0.00001 -0.00004 0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00001 -0.00008 -0.00002 0.00010 0.00002 0.00002 -0.00004 0.00000 0.00003 -0.00003 -0.00009 -0.00008 0.00016 0.00004 0.00005 -0.00008 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00004 0.00012 -0.00011 -0.00001 -0.00015 0.00006 0.00009 -0.00003 -0.00001 0.00004 -0.00003 -0.00003 0.00005 -0.00005 0.00008 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00006 0.00004 -0.00005 -0.00005 -0.00005 -0.00006 -0.00020 -0.00006 -0.00020 -0.00006 0.00001 0.00017 -0.00013 0.00022 0.00008 -0.00007 0.00009 -0.00007 0.00002 0.00001 0.00002 0.00001 -0.00006 -0.00009 0.00009 0.00006 0.00002 0.00003 -0.00003 -0.00002 0.00000 -0.00003 0.00005 0.00003 0.00021 0.00022 0.00022 0.00016 0.00017 0.00017 0.00031 0.00016 -0.00003 -0.00017 -0.00039 -0.00007 -0.00006 0.00026 -0.00006 -0.00003 -0.00003 0.00000 0.00055 -0.00005 0.00021 -0.00040 0.00036 0.00096 0.00036 0.00097 0.00010 -0.00011 0.00009 -0.00011 0.00008 0.00007 0.00008 0.00008 -0.00012 -0.00016 0.00008 0.00003 -0.00002 -0.00009 -0.00002 -0.00009 -0.00001 -0.00002 0.00004 0.00003 -0.00002 -0.00001 0.00005 0.00006 3.46221 2.39786 2.64429 2.65952 1.93800 2.63441 2.53385 2.71418 2.67617 2.69017 2.66520 2.70320 2.86626 2.07352 2.83864 2.75929 2.64675 2.06758 2.07093 2.59421 2.07032 2.08448 2.09041 2.09053 2.76953 2.69549 2.70448 2.07266 2.65863 2.65524 2.06835 2.66853 2.06669 2.67678 2.06911 2.06907 2.17607 2.09263 2.01448 2.08894 2.03700 2.13688 2.10930 2.13053 2.08958 2.06308 2.07596 2.11172 2.09550 2.09950 2.09116 2.09252 2.14564 2.11752 2.02002 2.10578 2.05084 2.12657 2.11275 2.07821 2.09223 2.11295 2.18206 1.98818 2.14932 1.99257 2.14130 1.95342 1.93838 1.93805 1.88230 1.88182 1.86634 2.12484 2.13673 2.02161 2.19943 2.04047 2.04328 2.10093 2.03402 2.14824 2.13059 2.07075 2.08185 2.08126 2.09271 2.10921 2.09634 2.09137 2.09548 2.08833 2.08895 2.10591 -0.00031 3.14128 -3.14107 0.00052 -3.14022 0.00190 0.00058 -3.14049 0.00085 -3.14093 0.00097 -3.14012 -0.00120 3.14057 3.14040 -0.00102 -3.14097 0.00055 0.00061 -3.14105 -3.14092 0.00052 0.00050 -3.14125 0.00032 -3.14120 -3.14091 0.00076 -0.00084 3.14089 3.14038 -0.00107 -0.00507 -2.10990 2.09892 3.13690 1.03206 -1.04230 3.13987 -0.00227 -0.00220 3.13885 0.00597 -3.13702 -3.13516 0.00504 0.00043 -3.14130 -3.14101 0.00044 3.14061 -0.00027 0.00052 -3.14035 -3.14057 0.00030 0.00067 3.14154 -0.00009 3.14117 -3.14135 -0.00009 -3.14119 0.00040 0.00007 -3.14152 3.14132 -0.00004 0.00005 -3.14131 0.00000 3.14156 3.14159 -0.00004 0.00002 -3.14149 3.14138 -0.00013 -0.00004 3.14146 3.14159 -0.00009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000017 0.002561 0.000516 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.392691e-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 3 3 4 4 5 5 6 7 7 7 8 9 9 10 10 11 13 13 14 14 14 15 15 15 16 17 18 18 19 19 20 20 21 17 12 5 12 23 6 9 6 8 10 8 11 14 22 12 13 11 24 25 16 26 27 28 29 16 17 18 30 19 20 31 21 32 21 33 34 1.832 1.2688 1.3993 1.4074 1.0255 1.3941 1.3408 1.4362 1.4162 1.4236 1.4104 1.4305 1.5167 1.0973 1.5022 1.4602 1.4006 1.0941 1.0959 1.3728 1.0956 1.1031 1.1062 1.1063 1.4656 1.4264 1.4312 1.0968 1.4069 1.4051 1.0945 1.4121 1.0937 1.4165 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0002|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 12 6 3 3 6 4 4 5 8 8 11 5 5 7 4 4 12 6 6 11 7 7 10 2 2 3 9 9 16 7 7 7 27 27 28 16 16 17 13 13 15 1 1 15 15 15 20 17 17 21 18 18 21 19 19 20 3 3 3 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 23 23 9 6 8 8 5 10 10 11 14 14 7 22 22 12 13 13 11 24 24 10 25 25 3 9 9 16 26 26 27 28 29 28 29 29 17 18 18 15 30 30 15 19 19 20 31 31 21 32 32 21 33 33 20 34 34 124.6826 119.8962 115.4212 119.689 116.7145 122.4316 120.8539 122.0677 119.7246 118.2077 118.9431 120.995 120.0619 120.2928 119.8139 119.8933 122.9411 121.326 115.7329 120.651 117.5036 121.8454 121.0516 119.0709 119.8775 121.0678 125.0272 113.905 123.1448 114.1629 122.6923 111.9245 111.0627 111.0436 107.8466 107.8182 106.9314 121.7378 122.432 115.8302 126.027 116.9066 117.0664 120.376 116.5417 123.0823 122.0755 118.6464 119.2781 119.2502 119.8989 120.8509 120.1101 119.8278 120.0621 119.6517 119.6911 120.6572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D78 D79 D80 D81 12 12 23 23 5 5 23 23 9 9 6 6 3 3 8 8 3 3 6 6 4 4 5 5 11 11 14 14 8 8 14 14 8 8 8 11 11 11 4 4 13 13 4 4 12 12 6 6 24 24 9 9 26 26 17 17 18 18 16 16 18 18 16 16 17 17 1 1 15 15 15 15 31 31 17 17 32 32 18 18 33 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 5 5 12 12 12 12 6 6 9 9 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 11 11 11 11 14 14 14 14 14 14 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 8 6 8 2 9 2 9 5 10 12 13 4 10 4 10 7 22 7 22 11 24 11 24 5 22 5 22 10 25 10 25 27 28 29 27 28 29 2 3 2 3 16 26 16 26 7 25 7 25 15 30 15 30 13 30 13 30 1 19 1 19 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 -0.0148 179.985 -179.9669 0.0328 -179.9096 0.1123 0.0445 -179.9336 0.0483 -179.9713 0.0634 -179.9279 -0.0738 179.9455 179.9264 -0.0543 -179.9656 0.031 0.0342 -179.9693 -179.958 0.0352 0.0232 -179.9836 0.0173 -179.9793 -179.9587 0.0447 -0.0486 179.961 179.9277 -0.0627 -0.3024 -120.9012 120.2468 179.7219 59.123 -59.7289 179.8838 -0.1391 -0.1244 179.8527 0.3643 -179.7338 -179.6276 0.2743 0.028 -179.9818 -179.9649 0.0254 179.9119 -0.0125 0.0182 -179.9062 -179.9622 -0.0379 0.0173 179.9415 -0.0106 179.9821 -179.9913 0.0013 -179.9815 0.0188 -0.0009 -180.0006 179.9911 0.0071 -0.0018 -179.9858 0.001 180.003 180.0006 0.0027 0.0018 -179.9928 179.9856 -0.0089 -0.0014 179.9931 179.9965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.6476999999998 AuxInfo=1/0/N:14,20,21,18,19,11,16,10,13,8,7,15,17,6,9,5,12,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:34ClO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s4;s6;s7s10;s2s3s9;s9;s7;;s13s15;s1s15;s15;s17;s18;s19s20;s8;s3;s10;s11;s13;s14;s14;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.861483 0.000000 7.405169 2.265495 0.000000 5.041075 3.607050 2.831115 0.000000 7.391715 3.557836 1.407575 2.476276 0.000000 6.289696 4.044357 2.424833 1.403929 1.423670 0.000000 8.921650 5.956253 3.719635 4.222942 2.420448 2.819301 0.000000 8.644392 4.726581 2.461112 3.759828 1.412236 2.463239 1.391518 0.000000 5.061456 2.440483 2.469052 1.308332 2.809986 2.344038 5.015209 4.220918 0.000000 6.704554 5.462791 3.719845 2.429821 2.447749 1.418570 2.435570 2.828118 3.624796 0.000000 8.034605 6.257786 4.206495 3.694879 2.799560 2.425661 1.420139 2.438013 4.768458 1.380967 0.000000 6.391803 1.214119 1.423737 2.481459 2.478576 2.831374 4.898927 3.773622 1.507657 4.249944 5.084388 0.000000 4.156331 2.876664 3.779201 2.428733 4.276420 3.714996 6.460473 5.688155 1.468445 4.858283 6.103843 2.505571 0.000000 10.345974 7.233014 4.967641 5.714145 3.797122 4.310845 1.491928 2.506619 6.486307 3.785926 2.509853 6.252131 7.939698 0.000000 2.707827 5.147623 6.244123 4.371801 6.610138 5.774740 8.593979 8.002819 3.841698 6.612461 7.971492 4.968197 2.471098 10.085578 0.000000 3.013068 4.218593 4.937900 2.902733 5.180931 4.305959 7.125254 6.560848 2.477866 5.169184 6.518022 3.776223 1.342350 8.616721 1.469165 0.000000 1.725230 6.342986 7.329906 5.239652 7.577077 6.621245 9.409626 8.935955 4.905050 7.289372 8.661114 6.110882 3.640339 10.887893 1.405263 2.498700 0.000000 4.000960 5.250247 6.696550 5.234921 7.262402 6.599739 9.383558 8.666139 4.482168 7.559236 8.882981 5.337265 3.055056 10.867297 1.406112 2.507315 2.408358 0.000000 2.686895 7.404975 8.594388 6.610122 8.921830 7.999922 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2.498975 2.485984 2.848576 4.937451 3.780804 1.502213 4.272002 5.117434 0.000000 4.498674 2.877736 3.754461 2.442473 4.280315 3.718919 6.503279 5.696206 1.460195 4.879152 6.140693 2.508699 0.000000 10.333037 7.346319 5.015665 5.774633 3.848245 4.380800 1.516735 2.548089 6.560247 3.846714 2.553542 6.306003 8.004233 0.000000 2.834398 5.225888 6.267457 4.372349 6.632698 5.766370 8.630521 8.025934 3.872779 6.598062 7.980053 5.035732 2.529712 10.146918 0.000000 3.141584 4.250008 4.926551 2.907879 5.189740 4.301613 7.165817 6.573351 2.491732 5.176623 6.545355 3.802638 1.372793 8.682386 1.465635 0.000000 1.832050 6.606921 7.452118 5.231167 7.638975 6.596719 9.422594 8.986246 5.014778 7.196038 8.596584 6.307709 3.812964 10.923778 1.426381 2.526273 0.000000 4.133805 5.185417 6.700992 5.311991 7.322327 6.675593 9.510642 8.738316 4.502196 7.675413 9.018618 5.343078 3.042164 11.020581 1.431162 2.538926 2.421089 0.000000 2.763944 7.680371 8.736043 6.619604 9.001380 7.993089 10.826006 10.363380 6.315329 8.601322 10.001732 7.525520 5.017619 12.328855 2.490942 3.830823 1.406920 2.820024 0.000000 4.631225 6.479509 8.093298 6.678703 8.726851 8.054033 10.899421 10.142708 5.906234 9.005643 10.366156 6.723619 4.446544 12.411788 2.481575 3.830763 2.800349 1.405086 2.445346 0.000000 4.091850 7.625678 9.019533 7.246460 9.487359 8.640519 11.504241 10.888816 6.692641 9.421758 10.814911 7.705179 5.273501 13.020218 2.875725 4.341306 2.432072 2.444940 1.412102 1.416516 0.000000 9.679574 4.931747 2.721814 4.652891 2.180546 3.472058 2.176156 1.097268 4.897688 3.932941 3.445804 4.128296 6.329112 2.760422 8.760705 7.336616 9.809025 9.346153 11.161243 10.748466 11.589945 0.000000 8.644237 2.507554 1.025548 3.831455 2.107200 3.354297 4.087196 2.687450 3.364817 4.551287 4.833928 2.066826 4.564900 5.139428 7.094584 5.814981 8.337301 7.389377 9.581320 8.755753 9.768264 2.508491 0.000000 5.745970 6.138633 4.570650 2.631070 3.435183 2.159228 3.466858 3.929535 3.968103 1.094119 2.185378 4.885033 4.949239 4.737469 6.279095 4.948152 6.675094 7.487045 8.060705 8.746978 9.004807 5.026743 5.484001 0.000000 8.254190 7.430076 5.311233 4.600713 3.913005 3.445481 2.184207 3.435663 5.786585 2.166075 1.095892 6.187215 7.043037 2.745804 8.702845 7.307968 9.185327 9.824451 10.576999 11.138062 11.484407 4.346543 5.916358 2.523890 0.000000 5.269259 2.429369 3.979570 3.374968 4.805503 4.519438 7.168240 6.202239 2.154539 5.787546 6.972737 2.585178 1.095553 8.633303 2.838807 2.170130 4.251841 2.799557 5.259737 4.153915 5.219662 6.682098 4.601934 5.962325 7.931041 0.000000 11.059203 7.302672 5.018072 6.286305 4.074455 4.911163 2.183264 2.661379 6.888387 4.646560 3.480059 6.393035 8.348542 1.103070 10.627077 9.164483 11.507794 11.390015 12.902815 12.793101 13.500061 2.410068 4.917738 5.623293 3.819903 8.859828 0.000000 10.617819 8.002455 5.692485 6.250354 4.495233 4.883571 2.174893 3.283562 7.108208 4.192301 2.865000 6.940682 8.527494 1.106206 10.587249 9.133692 11.300256 11.509539 12.703452 12.888145 13.444755 3.535482 5.852994 4.967276 2.789534 9.197447 1.785603 0.000000 10.612338 7.998169 5.688009 6.248823 4.491974 4.882484 2.174704 3.279663 7.105249 4.194198 2.868793 6.936758 8.524137 1.106273 10.582634 9.129568 11.295021 11.505114 12.697889 12.883306 13.439375 3.529553 5.847606 4.970388 2.797290 9.194235 1.785335 1.777729 0.000000 2.626101 4.865176 5.046732 2.546008 5.006648 3.883287 6.697586 6.309603 2.678690 4.500190 5.898752 4.157461 2.109564 8.198629 2.194070 1.096794 2.725299 3.498232 4.130356 4.674568 4.931862 7.187173 6.019243 4.096101 6.554102 3.109037 8.792385 8.592141 8.587638 0.000000 5.010220 4.333756 6.092181 5.153939 6.885510 6.441425 9.195497 8.292801 4.127088 7.584142 8.863565 4.692898 2.724158 10.682470 2.179009 2.755798 3.417623 1.094513 3.914495 2.162506 3.432253 8.795750 6.676066 7.553054 9.750216 2.113945 10.953774 11.215216 11.211352 3.837823 0.000000 2.855560 8.695254 9.622212 7.345763 9.782404 8.685016 11.468561 11.110029 7.184828 9.155789 10.547118 8.465078 5.960807 12.951785 3.471303 4.696031 2.170132 3.913564 1.093651 3.443451 2.184949 11.958317 10.502974 8.511081 11.033976 6.290082 13.588194 13.284157 13.278236 4.804445 5.008064 0.000000 5.726086 6.746436 8.577134 7.452955 9.342798 8.797775 11.605432 10.755340 6.549069 9.836209 11.169067 7.177022 5.102332 13.105989 3.466866 4.706314 3.895262 2.168775 3.438705 1.094927 2.181576 11.279241 9.144223 9.654105 11.989365 4.598571 13.416473 13.610983 13.606318 5.632450 2.484974 4.352604 0.000000 4.937082 8.618559 10.086718 8.340907 10.577745 9.734924 12.598447 11.980854 7.777750 10.503468 11.898665 8.757426 6.349897 14.114261 3.970623 5.436181 3.424363 3.440198 2.173595 2.187923 1.094909 12.673444 10.815113 10.063219 12.553472 6.238662 14.594398 14.534214 14.528608 6.007278 4.339314 2.515295 2.523308 0.000000 0.6308026 0.1155704 0.0977356 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= 227 228 228 228 228 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 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= 12246 NPrTT= 62607 LenC2= 9917 LenP2D= 31427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.08D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -1298.82174998806 -1298.73036828864 0.091381699423 -1299.05064560847 -0.320277319831 -1299.10254579034 -0.051900181875 -1299.19526031441 -0.092714524068 -1299.20681020848 -0.011549894068 -1299.20850373997 -0.001693531489 -1299.20872358202 -0.000219842052 -1299.20878360344 -0.000060021418 -1299.20886040020 -0.000076796763 -1299.20886699032 -0.000006590116 -1299.20886380596 0.000003184354 -1299.20886785693 -0.000004050962 -1299.20886795175 -0.000000094824 -1299.20886795571 -0.000000003958 -1299.20886795587 -0.000000000166 -1299.20886795590 -0.000000000026 -1299.20886795591 -0.000000000009 -1299.20886796 18 1.294694139568e+03 -6.177953305943e+03 2.018230999714e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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. 1.22877467e+00 -2.16711762e-01 -3.03222139e-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 8 7 7 6 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 0.019443308 -0.026904418 0.033339942 -0.043373292 0.064352886 -0.010722714 -0.002282890 -0.025557051 0.003838507 0.017057856 -0.021096503 0.003223646 0.000345002 0.013779999 -0.001989738 -0.011755301 -0.005248546 0.000593350 0.005180007 -0.004203530 0.000653642 -0.008717965 0.002904227 -0.000631197 -0.012963232 0.023873791 -0.004065412 -0.011992422 -0.001914792 -0.000092127 0.008253596 -0.003088734 0.000670553 0.044323326 -0.046608832 0.008120113 0.020552200 0.018761278 -0.004947091 0.013376483 -0.000258280 0.000481187 0.010930455 0.000572426 -0.000696286 -0.016107836 -0.019280788 0.001454201 -0.015936147 0.011974356 -0.019656657 -0.000022693 0.007394967 -0.004970482 -0.005368770 -0.003460062 0.003819442 -0.003814394 0.007852482 -0.008377101 -0.010790415 0.000493182 -0.000421101 0.003602721 0.005082504 -0.000629162 -0.002952257 0.002293691 -0.000495423 -0.001937974 0.000977620 -0.000169456 0.002658019 -0.003713926 0.000612210 -0.001059404 -0.001493168 0.000858329 0.000130571 0.003822815 -0.000568319 0.001319240 -0.002950536 -0.002115708 0.001209572 -0.002207609 0.002910526 0.004940445 0.003253456 0.002216628 0.002461369 0.000403166 -0.001802951 -0.000957940 -0.001639040 0.002313219 -0.001759251 0.001981906 -0.002814933 -0.003991985 -0.000148936 0.000060363 0.064352886 0.013494434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1299.22656927954 -1299.22658167535 -0.000012395807 -1299.22658042394 0.000001251408 -1299.22658183703 -0.000001413084 -1299.22658185145 -0.000000014423 -1299.22658186514 -0.000000013695 -1299.22658186552 -0.000000000376 -1299.22658186556 -0.000000000040 -1299.22658186560 -0.000000000041 -1299.22658187 9 1.293773063547e+03 -6.140900112441e+03 2.000205700977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200154 IEndB= 200154 NGot= 402653184 MDV= 402529451 LenX= 402529451 LenY= 402469474 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.704139 -18.745632 -14.065624 -14.014793 -10.015264 -9.975961 -9.972015 -9.961150 -9.953500 -9.938371 -9.937344 -9.924946 -9.924099 -9.923402 -9.920725 -9.919318 -9.918870 -9.916533 -9.915928 -9.910332 -9.907196 -9.183181 -7.008822 -6.995304 -6.994898 -0.964049 -0.900594 -0.856332 -0.814954 -0.790875 -0.762988 -0.739063 -0.715664 -0.695083 -0.683838 -0.673380 -0.641181 -0.621068 -0.595485 -0.584682 -0.564709 -0.545384 -0.524950 -0.512154 -0.483304 -0.477457 -0.460841 -0.437975 -0.432302 -0.417095 -0.415461 -0.412828 -0.401819 -0.397050 -0.386872 -0.386820 -0.378493 -0.367908 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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 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22402 0.97473 1.00997 1.08874 0.92961 1.79949 1.78800 1.80001 0.22746 0.22858 0.22797 0.88258 0.73424 0.88356 0.89219 0.69197 0.93110 1.13252 0.85918 0.97272 0.86243 1.25827 1.07489 1.04189 0.41330 0.27238 0.36719 1.15917 0.83104 0.82754 0.75988 0.98817 1.00990 1.11723 0.12933 0.18682 0.41829 1.15974 0.83026 0.88475 0.76731 0.98746 1.07379 0.86136 0.00876 0.17295 0.25455 1.17436 0.81392 0.76744 0.29790 0.93790 0.83845 0.80699 -0.15505 -0.02762 0.15861 1.17429 0.81400 0.76012 0.38348 0.85510 0.91673 0.83878 0.00296 0.04895 0.19883 1.17445 0.81403 0.76188 0.38853 0.90740 0.89286 0.76055 -0.14317 -0.20140 0.14482 1.17430 0.81403 0.74302 0.56776 0.89940 0.91626 0.82589 0.15942 0.23301 0.26113 1.17440 0.81392 0.76863 0.43704 0.93354 0.85168 0.78509 -0.04976 0.06773 0.20053 1.17440 0.81398 0.75601 0.56234 0.93582 0.90808 0.76484 0.03712 0.16988 0.21762 1.17437 0.81409 0.74948 0.55478 0.91803 0.90678 0.79512 0.07075 0.13910 0.23699 1.17450 0.81398 0.78790 0.23184 0.83790 0.88721 0.77431 0.17025 0.11567 0.16482 1.17434 0.81389 0.75022 0.57991 0.90290 0.93535 0.78506 0.04114 0.09453 0.21688 1.17419 0.81432 0.72319 0.73623 0.86864 0.93716 0.92905 0.14416 0.25056 0.23058 1.17436 0.81387 0.75635 0.40899 0.92036 0.88402 0.80002 -0.14299 -0.32346 0.12895 1.17439 0.81390 0.75544 0.56662 0.90787 0.93968 0.75519 0.00280 0.15929 0.20914 1.17451 0.81380 0.74326 0.73821 0.91544 0.78879 0.81795 0.09814 0.00598 0.22150 1.17438 0.81399 0.75363 0.56251 0.92830 0.90517 0.77534 0.07395 0.16231 0.22237 1.17438 0.81407 0.75399 0.52278 0.90189 0.92291 0.79268 -0.00336 0.14150 0.21657 1.17440 0.81411 0.75377 0.53139 0.92011 0.91021 0.77984 0.02707 0.11430 0.22504 1.17443 0.81415 0.75745 0.53205 0.94323 0.88584 0.76976 0.14783 -0.00211 0.20372 0.51399 0.24724 0.48701 0.17926 0.51170 0.22551 0.51481 0.24738 0.51159 0.22160 0.51133 0.26257 0.50669 0.25669 0.50664 0.25655 0.50735 0.20755 0.51632 0.24401 0.51160 0.23137 0.51497 0.25067 0.51461 0.24825 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 O N N C 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 -0.058061 -0.254763 -0.427362 -0.000922 0.387114 0.006764 0.500062 -0.594220 0.017200 -0.340091 -0.359466 0.041602 -0.294211 -0.808074 0.579526 -0.284328 -0.317587 -0.371967 -0.237395 -0.250234 -0.226330 0.238768 0.333737 0.262788 0.237807 0.266812 0.226099 0.236616 0.236810 0.285101 0.239670 0.257036 0.234357 0.237143 0.00000 1.15148535e+00 -4.91977650e-02 4.74584858e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9268 -0.1250 0.1206 2.9319 -78.5592 -131.9059 -134.1555 -2.2785 1.5621 -1.0406 36.3143 -17.0324 -19.2820 -2.2785 1.5621 -1.0406 65.1050 69.4034 35.6986 43.0130 46.4804 -3.0646 27.2597 29.9185 25.0960 -5.7754 -9474.2390 -1974.4752 -420.7253 -298.4500 42.9654 -330.7425 335.9434 -22.3953 331.2375 -2062.1675 -2119.8424 -403.5630 -39.1490 9.8704 -107.3603 0 -1299.2265819 6.736E-9 3.72E-5 26.9988224,-12.663156,-14.3356664,-1.6940025,1.1613597,-0.7736975 C01 [X(C17H13Cl1N2O1)] 1.1514853 -0.0491978 0.0474585 @ 0.000005309 -0.000016719 0.000004929 -0.000063523 0.000142778 -0.000047954 -0.000032295 0.000049225 -0.000016078 0.000042338 -0.000054801 0.000025660 0.000047684 0.000002798 0.000001301 -0.000039000 -0.000005593 0.000015115 -0.000028250 -0.000024254 0.000011293 -0.000009156 0.000006410 -0.000004305 -0.000060878 0.000091880 -0.000062002 -0.000000885 0.000005200 -0.000010549 0.000014463 0.000012883 -0.000001906 0.000108305 -0.000217036 0.000087108 0.000015648 -0.000009674 0.000027026 0.000024418 0.000001839 0.000002292 0.000041196 -0.000000004 -0.000014472 -0.000029417 0.000027567 0.000028420 -0.000047689 0.000026960 -0.000023723 0.000012964 -0.000002954 -0.000002052 0.000032113 -0.000032073 0.000019117 -0.000009965 -0.000025216 0.000004323 0.000002782 0.000040476 -0.000017341 -0.000001955 -0.000006182 0.000005663 -0.000003081 -0.000003098 0.000004134 0.000003107 -0.000003782 -0.000001154 -0.000006098 -0.000000467 -0.000001720 -0.000007056 0.000001425 -0.000011575 -0.000005291 -0.000005612 0.000005421 -0.000005554 0.000004156 0.000000386 -0.000007220 -0.000002780 -0.000004353 0.000002158 -0.000014526 -0.000015970 0.000006000 0.000004701 0.000000764 -0.000005401 0.000008265 -0.000010558 0.000002269 0.000002350 0.000003847 0.000001959 -0.000004140 -0.000001089 283.6476999999998 AuxInfo=1/0/N:14,20,21,18,19,11,16,10,13,8,7,15,17,6,9,5,12,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:34ClO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s4;s6;s7s10;s2s3s9;s9;s7;;s13s15;s1s15;s15;s17;s18;s19s20;s8;s3;s10;s11;s13;s14;s14;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000234422 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H13ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.6476999999998 0 1 AuxInfo=1/0/N:14,20,21,18,19,11,16,10,13,8,7,15,17,6,9,5,12,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:34ClO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s4;s6;s7s10;s2s3s9;s9;s7;;s13s15;s1s15;s15;s17;s18;s19s20;s8;s3;s10;s11;s13;s14;s14;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21580.inp" -scrdir="/scratch/" chk=000234422-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 000234422 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 16 14 14 12 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 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 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 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| 0.000210 0.000047 0.028710 0.009422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.145164e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.6948148226 244 568 244 77 77 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 0 283.6476999999998 AuxInfo=1/0/N:14,20,21,18,19,11,16,10,13,8,7,15,17,6,9,5,12,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:34ClO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s4;s6;s7s10;s2s3s9;s9;s7;;s13s15;s1s15;s15;s17;s18;s19s20;s8;s3;s10;s11;s13;s14;s14;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.368773 0.000000 7.665250 2.331019 0.000000 5.041320 3.666425 2.806270 0.000000 7.513471 3.629965 1.399289 2.476355 0.000000 6.251383 4.117194 2.414064 1.394088 1.436239 0.000000 8.893499 6.056798 3.746659 4.258188 2.451468 2.864218 0.000000 8.730940 4.798249 2.467611 3.764557 1.416190 2.480855 1.410359 0.000000 5.301917 2.460562 2.439455 1.340794 2.821188 2.364909 5.068642 4.236634 0.000000 6.490782 5.540472 3.710765 2.436825 2.454018 1.423581 2.464736 2.835681 3.661269 0.000000 7.853538 6.350782 4.215367 3.719863 2.817138 2.453821 1.430501 2.447072 4.818392 1.400600 0.000000 6.766635 1.268777 1.407418 2.498975 2.485984 2.848576 4.937451 3.780804 1.502213 4.272002 5.117434 0.000000 4.498674 2.877737 3.754461 2.442472 4.280315 3.718919 6.503279 5.696206 1.460196 4.879152 6.140694 2.508699 0.000000 10.333037 7.346319 5.015665 5.774633 3.848245 4.380800 1.516736 2.548089 6.560247 3.846714 2.553541 6.306003 8.004233 0.000000 2.834398 5.225889 6.267457 4.372349 6.632699 5.766371 8.630521 8.025934 3.872780 6.598062 7.980053 5.035733 2.529712 10.146918 0.000000 3.141584 4.250008 4.926550 2.907879 5.189740 4.301613 7.165817 6.573351 2.491732 5.176623 6.545355 3.802637 1.372792 8.682386 1.465636 0.000000 1.832049 6.606921 7.452117 5.231167 7.638975 6.596719 9.422594 8.986246 5.014778 7.196038 8.596584 6.307709 3.812964 10.923778 1.426381 2.526273 0.000000 4.133805 5.185417 6.700992 5.311991 7.322327 6.675593 9.510642 8.738316 4.502196 7.675413 9.018619 5.343078 3.042164 11.020582 1.431162 2.538927 2.421089 0.000000 2.763944 7.680372 8.736043 6.619605 9.001380 7.993089 10.826007 10.363381 6.315330 8.601322 10.001733 7.525520 5.017619 12.328856 2.490942 3.830824 1.406921 2.820025 0.000000 4.631224 6.479509 8.093298 6.678703 8.726851 8.054033 10.899421 10.142707 5.906234 9.005642 10.366156 6.723619 4.446543 12.411788 2.481575 3.830763 2.800348 1.405086 2.445346 0.000000 4.091849 7.625678 9.019533 7.246460 9.487359 8.640519 11.504241 10.888816 6.692641 9.421758 10.814911 7.705179 5.273501 13.020218 2.875725 4.341306 2.432071 2.444939 1.412101 1.416516 0.000000 9.679574 4.931747 2.721815 4.652891 2.180546 3.472058 2.176157 1.097268 4.897688 3.932941 3.445803 4.128296 6.329113 2.760422 8.760706 7.336616 9.809025 9.346153 11.161243 10.748466 11.589945 0.000000 8.644236 2.507554 1.025547 3.831454 2.107199 3.354296 4.087196 2.687450 3.364816 4.551287 4.833927 2.066826 4.564899 5.139428 7.094584 5.814980 8.337300 7.389376 9.581319 8.755752 9.768263 2.508491 0.000000 5.745970 6.138633 4.570650 2.631070 3.435184 2.159228 3.466858 3.929535 3.968103 1.094119 2.185379 4.885033 4.949239 4.737469 6.279095 4.948151 6.675093 7.487045 8.060705 8.746977 9.004807 5.026743 5.484000 0.000000 8.254190 7.430076 5.311233 4.600713 3.913005 3.445481 2.184206 3.435664 5.786585 2.166075 1.095893 6.187215 7.043037 2.745804 8.702845 7.307967 9.185327 9.824452 10.576999 11.138062 11.484406 4.346544 5.916358 2.523890 0.000000 5.269258 2.429369 3.979570 3.374968 4.805503 4.519439 7.168241 6.202240 2.154540 5.787546 6.972737 2.585178 1.095553 8.633303 2.838807 2.170129 4.251840 2.799557 5.259737 4.153914 5.219662 6.682099 4.601934 5.962325 7.931041 0.000000 11.059203 7.302671 5.018072 6.286304 4.074454 4.911162 2.183263 2.661379 6.888386 4.646560 3.480058 6.393035 8.348542 1.103069 10.627077 9.164482 11.507794 11.390015 12.902815 12.793100 13.500060 2.410068 4.917738 5.623292 3.819903 8.859828 0.000000 10.617819 8.002455 5.692485 6.250354 4.495233 4.883571 2.174893 3.283563 7.108207 4.192301 2.864999 6.940682 8.527495 1.106206 10.587249 9.133692 11.300255 11.509539 12.703453 12.888145 13.444755 3.535483 5.852994 4.967275 2.789534 9.197447 1.785603 0.000000 10.612338 7.998169 5.688008 6.248822 4.491974 4.882483 2.174704 3.279663 7.105248 4.194198 2.868792 6.936758 8.524137 1.106274 10.582634 9.129567 11.295020 11.505114 12.697889 12.883305 13.439374 3.529553 5.847605 4.970388 2.797290 9.194235 1.785335 1.777730 0.000000 2.626101 4.865176 5.046731 2.546007 5.006648 3.883286 6.697586 6.309603 2.678690 4.500190 5.898752 4.157461 2.109564 8.198629 2.194070 1.096794 2.725300 3.498232 4.130356 4.674567 4.931862 7.187172 6.019241 4.096100 6.554102 3.109036 8.792385 8.592141 8.587637 0.000000 5.010220 4.333756 6.092181 5.153939 6.885510 6.441425 9.195497 8.292801 4.127088 7.584142 8.863565 4.692898 2.724158 10.682470 2.179009 2.755798 3.417622 1.094513 3.914496 2.162506 3.432253 8.795750 6.676066 7.553053 9.750216 2.113944 10.953774 11.215216 11.211352 3.837823 0.000000 2.855560 8.695255 9.622212 7.345763 9.782405 8.685017 11.468561 11.110029 7.184829 9.155790 10.547118 8.465078 5.960807 12.951786 3.471304 4.696032 2.170132 3.913565 1.093651 3.443451 2.184949 11.958318 10.502974 8.511081 11.033977 6.290082 13.588194 13.284157 13.278236 4.804446 5.008064 0.000000 5.726085 6.746436 8.577134 7.452955 9.342798 8.797775 11.605432 10.755340 6.549069 9.836209 11.169068 7.177022 5.102332 13.105989 3.466866 4.706314 3.895262 2.168775 3.438705 1.094927 2.181576 11.279242 9.144223 9.654105 11.989365 4.598571 13.416472 13.610984 13.606318 5.632450 2.484974 4.352604 0.000000 4.937083 8.618560 10.086718 8.340907 10.577745 9.734925 12.598448 11.980854 7.777751 10.503469 11.898666 8.757427 6.349897 14.114262 3.970624 5.436182 3.424364 3.440198 2.173596 2.187923 1.094909 12.673444 10.815113 10.063220 12.553473 6.238662 14.594398 14.534215 14.528608 6.007279 4.339314 2.515296 2.523307 0.000000 C17H13ClN2O 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 0 283.6476999999998 AuxInfo=1/0/N:14,20,21,18,19,11,16,10,13,8,7,15,17,6,9,5,12,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1/rA:34ClO1NN2C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s4s5;;s5s7;s4;s6;s7s10;s2s3s9;s9;s7;;s13s15;s1s15;s15;s17;s18;s19s20;s8;s3;s10;s11;s13;s14;s14;s14;s16;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6308027 0.1155704 0.0977356 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= 12246 NPrTT= 62607 LenC2= 9917 LenP2D= 31427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.08D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 34 MxSgA2= 34. 1 Closed 1 0 1 -1298.86141949969 -1298.69194648599 0.169473013696 -1299.05200797380 -0.360061487803 -1299.07217688983 -0.020168916035 -1299.20618929727 -0.134012407437 -1299.22311958803 -0.016930290763 -1299.22588677186 -0.002767183829 -1299.22632060253 -0.000433830668 -1299.22642137457 -0.000100772038 -1299.22642397088 -0.000002596312 -1299.22657015148 -0.000146180604 -1299.22657669854 -0.000006547055 -1299.22657248959 0.000004208943 -1299.22657766084 -0.000005171243 -1299.22657781532 -0.000000154486 -1299.22657782242 -0.000000007100 -1299.22657782286 -0.000000000434 -1299.22657782287 -0.000000000008 -1299.22657782290 -0.000000000039 -1299.22657782 19 1.293773192210e+03 -6.140900630043e+03 2.000206045187e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200554 IEndB= 200554 NGot= 402653184 MDV= 402529051 LenX= 402529051 LenY= 402469074 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= 402652596 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= 700000000 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. 102 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 2.49D+03 4.55D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 4.80D+02 3.54D+00. 102 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.79D+00 1.49D-01. 102 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.05D-03 2.29D-03. 86 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.33D-07 5.94D-05. 22 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 2.89D-11 5.04D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.08D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 518 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 516.265 -39.078 237.867 0.055 0.086 83.055 1026.631 -123.235 555.450 -0.010 0.309 125.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3303.400S 2017-12-15T10:49:41.000+01:00 -100.70413 -18.74563 -14.06562 -14.01479 -10.01526 -9.97596 -9.97202 -9.96114 -9.95350 -9.93837 -9.93734 -9.92494 -9.92410 -9.92340 -9.92072 -9.91931 -9.91887 -9.91653 -9.91593 -9.91033 -9.90719 -9.18317 -7.00881 -6.99529 -6.99489 -0.96405 -0.90059 -0.85633 -0.81495 -0.79087 -0.76299 -0.73906 -0.71566 -0.69508 -0.68384 -0.67338 -0.64118 -0.62107 -0.59548 -0.58468 -0.56471 -0.54538 -0.52495 -0.51215 -0.48331 -0.47746 -0.46084 -0.43797 -0.43230 -0.41709 -0.41546 -0.41283 -0.40182 -0.39705 -0.38687 -0.38682 -0.37849 -0.36791 -0.36015 -0.35698 -0.34476 -0.34372 -0.33361 -0.33077 -0.32673 -0.32562 -0.31200 -0.29239 -0.28094 -0.27725 -0.26839 -0.24393 -0.24065 -0.22816 -0.21671 -0.20249 -0.19300 -0.11785 -0.06846 -0.05080 -0.04587 -0.03899 -0.01763 -0.00107 0.04823 0.05068 0.07755 0.08784 0.09877 0.10128 0.11504 0.11811 0.12470 0.12589 0.13282 0.13704 0.13927 0.14765 0.15086 0.16490 0.16569 0.17364 0.17798 0.18550 0.19211 0.19652 0.20541 0.22413 0.23296 0.23339 0.23740 0.24193 0.24692 0.24918 0.25631 0.26347 0.27132 0.28860 0.28868 0.29711 0.30249 0.30543 0.31454 0.31905 0.31949 0.33066 0.33223 0.33637 0.34032 0.34983 0.35704 0.36069 0.36523 0.36572 0.37090 0.37536 0.37623 0.37932 0.38689 0.38915 0.39271 0.39452 0.40054 0.41249 0.41626 0.42292 0.42532 0.42757 0.43318 0.45519 0.45704 0.47553 0.48129 0.48787 0.49988 0.50640 0.51465 0.51987 0.53054 0.53438 0.55690 0.57522 0.57758 0.60304 0.60566 0.61706 0.62001 0.63783 0.64905 0.65987 0.66281 0.68302 0.68869 0.70075 0.70607 0.71450 0.73955 0.75917 0.77795 0.78733 0.80030 0.81950 0.84214 0.85310 0.87750 0.88235 0.88561 0.91217 0.92416 0.94478 0.95223 0.97269 0.97499 0.99227 0.99968 1.00468 1.03668 1.04530 1.05321 1.07350 1.08499 1.10036 1.12275 1.12945 1.13799 1.14937 1.18240 1.19338 1.24581 1.25996 1.28930 1.31089 1.36811 1.40156 1.43762 1.44841 1.48250 1.51955 1.70434 5.87836 5.91258 5.93372 8.84393 22.25369 22.32553 22.43194 22.50891 22.53031 22.54750 22.56302 22.57342 22.61752 22.62157 22.64295 22.65748 22.68764 22.70465 22.75374 22.76667 22.78330 31.47934 31.55686 41.56054 217.74978 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 O N N C 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 -0.058047 -0.254746 -0.427409 -0.000981 0.387201 0.006790 0.499982 -0.594249 0.017363 -0.340060 -0.359471 0.041568 -0.294289 -0.808051 0.579706 -0.284401 -0.317608 -0.372129 -0.237433 -0.250216 -0.226345 0.238778 0.333728 0.262769 0.237806 0.266816 0.226106 0.236616 0.236806 0.285145 0.239697 0.257050 0.234355 0.237151 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 Cl O N N C C C C C C C C C C C C C C C C C -0.058047 -0.254746 -0.093682 -0.000981 0.387201 0.006790 0.499982 -0.355471 0.017363 -0.077291 -0.121665 0.041568 -0.027473 -0.108522 0.579706 0.000744 -0.317608 -0.132432 0.019617 -0.015861 0.010806 0.00000 1.14550612e+00 -1.34592654e-01 4.51390515e-03 5.16264629e+02 -3.90779807e+01 2.37867031e+02 5.52395872e-02 8.56978859e-02 8.30553540e+01 -6.8896 -0.0018 -0.0011 0.0016 1.1787 3.9556 13.4837 34.6807 41.7468 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 13.3552 34.6391 41.7410 53.0597 79.4591 102.8990 135.5351 142.2879 163.5111 169.7690 213.7599 239.3423 259.1050 281.6609 318.1607 364.7579 380.4901 381.9630 422.2146 436.5044 458.4356 461.0752 474.6869 482.4882 532.0400 556.2526 591.7415 593.3103 609.3398 659.0033 685.4821 709.4997 734.5754 735.7627 753.0354 761.5768 787.2595 794.6925 829.6451 831.0705 865.4307 872.2215 917.9897 922.8469 947.4382 950.6512 970.9653 985.7043 1005.2552 1014.5890 1018.0952 1040.8882 1045.4012 1111.7810 1120.6171 1135.3130 1171.5758 1181.2902 1216.4387 1232.7059 1252.5688 1281.7805 1285.2931 1294.1797 1301.3869 1332.0013 1362.7262 1381.1763 1395.6869 1401.3498 1427.6174 1442.3876 1463.0706 1468.0760 1477.9185 1494.1720 1500.7146 1562.0245 1565.5426 1599.4223 1615.8661 1623.9638 1633.7994 2979.2831 3057.3011 3089.1915 3119.9185 3131.4114 3135.9761 3137.7469 3146.4489 3152.3701 3164.9282 3169.5357 3177.1360 3504.0631 7.4924 4.6076 7.0374 1.0567 4.2686 5.9438 4.2990 8.4716 3.5238 7.6379 3.3931 4.3117 4.4620 3.7046 7.4681 4.9663 6.0743 4.2136 6.9090 3.4581 3.6575 6.9035 3.3797 5.4320 3.6694 6.4568 8.0989 3.4587 6.0333 6.1807 6.2835 2.5927 1.9558 6.5107 2.3450 1.3371 5.8958 4.3417 4.9879 1.3972 1.4030 1.5326 2.0545 4.5545 2.8611 1.3877 1.3355 1.3425 1.5646 6.9004 1.1194 2.0926 1.5615 3.9529 1.8015 1.3982 1.0839 1.8204 1.5146 2.9820 2.0827 2.2138 1.8579 2.6232 1.3796 2.8592 2.1579 4.1833 2.7997 1.5696 2.3838 3.4463 2.4242 1.0454 1.3429 5.3785 3.3891 5.6502 6.4342 6.5619 5.0019 6.2015 6.2210 1.0375 1.0973 1.0989 1.0918 1.0921 1.0892 1.0856 1.0877 1.0895 1.0952 1.0961 1.1000 1.0768 0.0008 0.0033 0.0072 0.0018 0.0159 0.0371 0.0465 0.1011 0.0555 0.1297 0.0913 0.1455 0.1765 0.1732 0.4454 0.3893 0.5181 0.3622 0.7257 0.3882 0.4529 0.8647 0.4487 0.7450 0.6120 1.1771 1.6709 0.7173 1.3198 1.5815 1.7396 0.7690 0.6218 2.0766 0.7835 0.4569 2.1529 1.6155 2.0228 0.5686 0.6191 0.6870 1.0201 2.2853 1.5132 0.7389 0.7418 0.7685 0.9315 4.1851 0.6836 1.3358 1.0054 2.8787 1.3329 1.0618 0.8766 1.4967 1.3205 2.6698 1.9253 2.1429 1.8083 2.5887 1.3766 2.9889 2.3610 4.7018 3.2132 1.8161 2.8625 4.2244 3.0574 1.3275 1.7282 7.0748 4.4970 8.1225 9.2912 9.8903 7.6947 9.6360 9.7839 5.4257 6.0431 6.1789 6.2614 6.3095 6.3110 6.2971 6.3445 6.3790 6.4633 6.4879 6.5419 7.7897 1.0411 2.1574 1.2986 0.2211 0.0597 1.4445 0.0053 0.5333 0.1142 0.3163 0.0223 0.5751 5.5225 2.4093 2.7161 4.5272 7.0733 1.7200 3.6470 8.1527 10.1077 3.4146 2.8971 24.5078 0.4839 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