Gaussian 09 GINC-KIMIK2035 CBGUSER 000252003 EM64L-G09RevD.01 8-Feb-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 261.6222999999998 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,10,11,8,9,13,12,7,6,1,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;s4;s3;s4;s6;s6;s7s8;s7s9;s5;s2s3;s12;s12;s14;s15;s16s17;s13;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5383.inp" -scrdir="/scratch/" chk=000252003.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 000252003 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 3 13 6 13 5 7 12 8 9 10 11 10 20 11 21 22 23 14 15 19 16 24 17 25 18 26 18 27 28 29 30 31 1.7162 1.2106 1.4372 1.4313 1.2554 1.4401 1.4443 1.4095 1.4081 1.4099 1.4076 1.3913 1.0946 1.3929 1.0895 1.0931 1.0934 1.4087 1.4069 1.493 1.3956 1.0907 1.396 1.0913 1.3996 1.0893 1.399 1.0893 1.089 1.1041 1.1014 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 6 5 4 3 3 8 4 4 10 6 6 10 6 6 11 7 7 8 7 7 9 5 5 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 13 13 13 29 29 30 3 3 3 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 6 13 13 7 12 8 9 9 10 11 11 10 20 20 11 21 21 8 22 22 9 23 23 14 15 15 3 19 19 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28 29 30 31 30 31 31 115.5383 117.446 126.973 117.7928 117.7047 119.4621 120.0138 120.5231 114.5475 125.5094 119.9354 119.6393 120.5599 119.7888 119.5359 121.5274 118.9325 120.1217 119.7645 120.1134 120.241 119.7617 119.9969 114.5619 124.995 120.4135 118.4651 125.4765 116.0562 119.3847 119.8931 120.7221 119.4683 119.9948 120.5369 120.3124 119.7621 119.9255 120.265 119.7582 119.9768 120.1554 119.9012 119.9434 109.8478 112.7102 112.6458 106.9759 107.0308 107.3124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 13 13 1 1 6 6 7 5 5 4 4 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 20 20 6 6 21 21 5 5 15 15 5 5 14 14 2 2 2 3 3 3 12 12 24 24 12 12 25 25 14 14 26 26 15 15 27 27 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 6 6 6 6 13 13 13 13 5 7 7 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 8 9 2 19 2 19 12 10 11 14 15 10 20 10 20 11 21 11 21 8 22 8 22 9 23 9 23 7 22 7 22 7 23 7 23 16 24 16 24 17 25 17 25 29 30 31 29 30 31 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 151.323 -29.039 -26.2236 153.4144 -177.7323 2.7807 -0.2268 -179.7138 -179.4001 -173.4192 7.5937 -165.2515 16.7298 179.546 0.8099 -0.0901 -178.8262 -179.9814 -0.743 -0.3473 178.8911 -179.7023 0.5166 -0.6538 179.5651 179.1497 -0.6101 0.2129 -179.5469 0.5888 -179.6309 179.3349 -0.8848 0.2827 -179.9581 -178.9755 0.7837 -178.3634 1.6983 -0.2454 179.8163 177.9381 -2.0618 0.0277 -179.9722 -0.9998 -120.1807 118.2086 178.4464 59.2655 -62.3452 0.2783 -179.8214 -179.7839 0.1163 0.1585 -179.9078 -179.8416 0.0921 -0.0948 179.8591 -179.9949 -0.041 -0.1265 179.9196 179.9399 -0.0139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8139 LenP2D= 26007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.63D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00201 0.00706 0.01053 0.01127 0.01176 0.01332 0.01828 0.01851 0.01897 0.01986 0.02020 0.02033 0.02046 0.02061 0.02077 0.02085 0.02089 0.02100 0.02111 0.02118 0.02121 0.02123 0.02126 0.02149 0.03648 0.05837 0.07310 0.07496 0.13384 0.15310 0.15858 0.16000 0.16000 0.16000 0.16003 0.16005 0.16017 0.16022 0.16053 0.16265 0.16548 0.21554 0.21996 0.22019 0.22781 0.23196 0.23505 0.24514 0.24845 0.25017 0.25045 0.25231 0.25715 0.28493 0.32460 0.33193 0.33450 0.33584 0.33779 0.34211 0.34454 0.34523 0.34719 0.34756 0.34863 0.34896 0.34918 0.35050 0.38714 0.39283 0.40501 0.40690 0.41127 0.41490 0.41930 0.43859 0.44252 0.44717 0.44986 0.45477 0.45741 0.46187 0.46713 0.50350 0.52595 0.67475 0.99810 RFO step: Lambda=-5.76367642D-07. 1 2 3 0.00204198 0.00000273 0.00000000 0.00000202 0.00000141 0.00000141 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 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 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 3.56855 2.39257 2.70105 2.66303 2.47680 2.70157 2.70657 2.68732 2.69081 2.68312 2.69413 2.65477 2.06227 2.64673 2.06791 2.06845 2.06691 2.68420 2.69313 2.86483 2.66520 2.06932 2.65828 2.06772 2.67395 2.06974 2.68242 2.07080 2.07069 2.07821 2.08585 2.08572 1.99797 2.05185 2.22931 1.99562 2.00012 2.10061 2.08947 2.09309 2.01498 2.18380 2.08440 2.08431 2.09346 2.10486 2.10095 2.08040 2.10182 2.10985 2.06438 2.10893 2.09357 2.07240 2.11719 2.00752 2.18104 2.09462 2.06153 2.15985 2.06161 2.09629 2.06362 2.12328 2.08554 2.07244 2.12521 2.09254 2.09443 2.09622 2.10257 2.09157 2.08905 2.09481 2.09504 2.09334 1.88069 1.94346 1.94667 1.90978 1.91135 1.87182 2.36469 -0.77155 -0.67693 2.47001 -3.13123 0.03048 -0.09228 3.06942 -3.13729 -3.11552 0.02913 3.14084 -0.00017 3.12688 0.02087 -0.02007 -3.12608 -3.14035 0.00677 0.00657 -3.12950 3.13459 0.00121 -0.00987 3.13994 3.13453 0.00027 -0.00390 -3.13816 0.02178 -3.12824 3.12756 -0.02247 0.00543 3.13950 3.14143 -0.00769 -3.14078 -0.00002 0.00027 3.14103 3.14100 -0.00014 0.00001 -3.14113 0.01310 -2.08138 2.11143 3.13336 1.03889 -1.05149 -0.00035 3.14106 -3.14108 0.00033 -0.00021 -3.14140 3.14092 -0.00027 0.00015 3.14150 -3.14126 0.00009 0.00013 -3.14122 3.14132 -0.00003 -0.00027 -0.00007 -0.00003 -0.00016 0.00023 -0.00005 -0.00007 -0.00007 -0.00004 0.00003 0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00002 -0.00006 0.00007 0.00005 -0.00012 0.00008 0.00004 -0.00004 0.00006 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00007 -0.00003 -0.00005 -0.00001 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00018 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00037 0.00023 0.00013 -0.00005 0.00061 -0.00012 -0.00010 0.00007 0.00010 -0.00007 0.00011 0.00002 -0.00005 -0.00010 -0.00002 0.00003 -0.00001 0.00002 0.00010 0.00028 0.00001 0.00001 -0.00007 0.00000 -0.00002 0.00000 0.00005 0.00000 0.00000 -0.00007 -0.00005 0.00003 0.00042 -0.00031 0.00001 -0.00028 -0.00029 -0.00003 0.00017 -0.00013 0.00005 0.00010 -0.00015 -0.00007 0.00008 -0.00001 0.00015 -0.00004 -0.00012 0.00021 -0.00002 -0.00019 -0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00009 -0.00020 0.00012 0.00003 -0.00008 0.00005 -0.00004 -0.00011 0.00015 -0.00004 0.00003 0.00000 0.00003 0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00031 0.00001 -0.00032 0.00031 0.00020 0.00013 0.00376 0.00381 0.00194 0.00199 -0.00015 -0.00048 0.00174 0.00141 0.00148 -0.00023 -0.00036 -0.00100 -0.00083 0.00012 0.00012 0.00007 0.00007 -0.00010 -0.00016 -0.00005 -0.00011 -0.00011 -0.00015 0.00001 -0.00002 0.00015 0.00010 0.00001 -0.00004 -0.00005 -0.00002 -0.00005 -0.00002 0.00000 0.00006 0.00007 0.00012 -0.00015 0.00001 -0.00031 -0.00015 0.00000 -0.00008 0.00018 0.00009 -0.00029 -0.00048 -0.00043 0.00007 -0.00013 -0.00008 0.00025 0.00019 0.00008 0.00002 0.00002 -0.00003 0.00010 0.00006 -0.00005 -0.00008 0.00001 -0.00002 -0.00008 -0.00005 -0.00004 -0.00001 -0.00151 -0.00023 0.00012 0.00002 0.00006 0.00004 -0.00001 -0.00019 -0.00013 0.00008 -0.00004 0.00004 0.00003 0.00007 0.00001 -0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00006 -0.00006 0.00003 0.00001 0.00057 -0.00050 0.00035 0.00035 -0.00021 0.00003 0.00018 -0.00015 0.00011 0.00004 0.00000 -0.00005 0.00005 -0.00013 0.00007 0.00005 -0.00011 0.00005 0.00006 0.00002 -0.00003 0.00001 -0.00011 0.00019 -0.00008 0.00006 0.00001 -0.00006 0.00001 0.00006 -0.00008 0.00006 0.00001 -0.00007 0.00004 -0.00003 -0.00001 0.00000 0.00005 -0.00004 -0.00003 0.00006 -0.00003 0.00018 0.00036 -0.00015 -0.00004 -0.00038 0.00002 -0.00129 -0.00150 -0.00225 -0.00245 -0.00019 -0.00051 0.00076 0.00044 0.00103 -0.00025 -0.00047 0.00121 0.00049 -0.00007 -0.00016 0.00013 0.00004 0.00005 0.00012 -0.00015 -0.00008 -0.00032 -0.00021 -0.00011 0.00000 0.00033 0.00023 0.00010 0.00000 0.00000 -0.00012 0.00009 -0.00002 0.00003 0.00013 -0.00003 0.00006 -0.00017 -0.00034 0.00051 0.00034 0.00044 0.00043 -0.00030 -0.00032 -0.00258 -0.00285 -0.00302 -0.00224 -0.00251 -0.00268 -0.00038 -0.00021 -0.00021 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00005 0.00018 -0.00012 0.00001 0.00015 0.00002 0.00013 -0.00001 -0.00187 -0.00001 0.00025 -0.00003 0.00067 -0.00007 -0.00011 -0.00012 -0.00003 0.00001 0.00007 0.00006 -0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00004 0.00011 0.00025 0.00000 -0.00001 -0.00008 -0.00003 -0.00005 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00006 0.00044 0.00027 -0.00049 0.00007 0.00006 -0.00024 0.00020 0.00004 -0.00010 0.00021 -0.00011 -0.00007 0.00004 0.00003 0.00002 0.00004 -0.00006 0.00010 0.00003 -0.00012 0.00001 -0.00004 0.00002 -0.00013 0.00022 -0.00009 0.00015 -0.00019 0.00006 0.00004 -0.00002 -0.00002 0.00002 -0.00010 0.00008 0.00000 0.00000 0.00000 0.00003 0.00006 -0.00009 -0.00001 0.00005 -0.00004 -0.00013 0.00036 -0.00047 0.00027 -0.00018 0.00015 0.00246 0.00231 -0.00031 -0.00046 -0.00034 -0.00100 0.00250 0.00185 0.00250 -0.00048 -0.00083 0.00021 -0.00033 0.00005 -0.00004 0.00021 0.00011 -0.00004 -0.00004 -0.00019 -0.00019 -0.00043 -0.00036 -0.00010 -0.00003 0.00048 0.00033 0.00011 -0.00004 -0.00006 -0.00013 0.00004 -0.00004 0.00003 0.00019 0.00003 0.00018 -0.00032 -0.00033 0.00020 0.00018 0.00044 0.00034 -0.00012 -0.00022 -0.00287 -0.00333 -0.00345 -0.00217 -0.00264 -0.00276 -0.00013 -0.00002 -0.00012 -0.00001 -0.00001 -0.00003 0.00010 0.00007 0.00000 0.00010 -0.00011 -0.00001 0.00007 -0.00003 0.00009 -0.00001 3.56667 2.39256 2.70130 2.66299 2.47747 2.70150 2.70647 2.68720 2.69078 2.68314 2.69420 2.65483 2.06225 2.64671 2.06790 2.06844 2.06688 2.68424 2.69324 2.86508 2.66520 2.06931 2.65820 2.06769 2.67390 2.06972 2.68243 2.07080 2.07068 2.07820 2.08575 2.08578 1.99841 2.05212 2.22882 1.99569 2.00017 2.10037 2.08967 2.09314 2.01488 2.18401 2.08429 2.08424 2.09350 2.10489 2.10098 2.08044 2.10175 2.10994 2.06440 2.10881 2.09358 2.07236 2.11722 2.00740 2.18126 2.09453 2.06168 2.15965 2.06167 2.09633 2.06360 2.12325 2.08557 2.07234 2.12528 2.09254 2.09443 2.09621 2.10260 2.09163 2.08896 2.09480 2.09509 2.09330 1.88056 1.94382 1.94621 1.91005 1.91117 1.87197 2.36715 -0.76924 -0.67723 2.46956 -3.13157 0.02948 -0.08978 3.07127 -3.13478 -3.11600 0.02830 3.14105 -0.00050 3.12693 0.02083 -0.01987 -3.12597 -3.14039 0.00673 0.00637 -3.12969 3.13416 0.00086 -0.00998 3.13991 3.13500 0.00060 -0.00378 -3.13819 0.02172 -3.12837 3.12759 -0.02251 0.00547 3.13969 3.14146 -0.00750 -3.14110 -0.00034 0.00046 3.14122 3.14144 0.00020 -0.00011 -3.14136 0.01024 -2.08471 2.10798 3.13119 1.03625 -1.05425 -0.00048 3.14104 -3.14120 0.00032 -0.00021 -3.14142 3.14101 -0.00019 0.00015 -3.14158 -3.14137 0.00008 0.00020 -3.14125 3.14141 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000275 0.000044 0.008832 0.002042 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.148697e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 16 17 17 18 19 19 19 3 13 6 13 5 7 12 8 9 10 11 10 20 11 21 22 23 14 15 19 16 24 17 25 18 26 18 27 28 29 30 31 1.8884 1.2661 1.4293 1.4092 1.3107 1.4296 1.4323 1.4221 1.4239 1.4198 1.4257 1.4048 1.0913 1.4006 1.0943 1.0946 1.0938 1.4204 1.4251 1.516 1.4104 1.095 1.4067 1.0942 1.415 1.0953 1.4195 1.0958 1.0958 1.0997 1.1038 1.1037 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 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 1 1 6 5 4 3 3 8 4 4 10 6 6 10 6 6 11 7 7 8 7 7 9 5 5 14 2 2 3 12 12 16 12 12 17 14 14 18 15 15 18 16 16 17 13 13 13 29 29 30 3 3 3 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 6 13 13 7 12 8 9 9 10 11 11 10 20 20 11 21 21 8 22 22 9 23 23 14 15 15 3 19 19 16 24 24 17 25 25 18 26 26 18 27 27 17 28 28 29 30 31 30 31 31 114.4752 117.5621 127.7302 114.3406 114.5983 120.3562 119.7176 119.9254 115.45 125.1226 119.4272 119.4221 119.9467 120.5994 120.3758 119.1983 120.4251 120.8852 118.28 120.833 119.9527 118.7396 121.3063 115.0226 124.9646 120.0127 118.1172 123.7502 118.1218 120.1085 118.2367 121.6548 119.4928 118.7418 121.7654 119.8938 120.0019 120.1043 120.4682 119.838 119.6938 120.0239 120.0368 119.9393 107.7557 111.3518 111.5362 109.4223 109.5122 107.2473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 1 1 13 13 1 1 6 6 7 5 5 4 4 3 3 9 9 3 3 8 8 4 4 11 11 4 4 10 10 6 6 20 20 6 6 21 21 5 5 15 15 5 5 14 14 2 2 2 3 3 3 12 12 24 24 12 12 25 25 14 14 26 26 15 15 27 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 6 6 6 6 13 13 13 13 5 7 7 12 12 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 8 9 2 19 2 19 12 10 11 14 15 10 20 10 20 11 21 11 21 8 22 8 22 9 23 9 23 7 22 7 22 7 23 7 23 16 24 16 24 17 25 17 25 29 30 31 29 30 31 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 135.4868 -44.2068 -38.785 141.5214 -179.406 1.7461 -5.2874 175.8647 -179.7533 -178.5061 1.669 179.9571 -0.0099 179.157 1.1956 -1.15 -179.1114 -179.9289 0.388 0.3762 -179.307 179.5987 0.0695 -0.5658 179.9051 179.5951 0.0152 -0.2233 -179.8032 1.248 -179.2349 179.1957 -1.2872 0.3114 179.8803 179.9906 -0.4405 -179.9534 -0.0009 0.0153 179.9679 179.966 -0.0081 0.0005 -179.9736 0.7507 -119.254 120.9762 179.5286 59.5238 -60.2459 -0.0198 179.9697 -179.9707 0.0188 -0.0118 -179.9887 179.9614 -0.0154 0.0085 -180.0054 -179.981 0.0051 0.0074 -179.9787 179.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.6222999999998 AuxInfo=1/0/N:19,18,16,17,14,15,10,11,8,9,13,12,7,6,1,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;s4;s3;s4;s6;s6;s7s8;s7s9;s5;s2s3;s12;s12;s14;s15;s16s17;s13;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.811537 0.000000 1.716216 2.272872 0.000000 6.627510 6.376553 5.668121 0.000000 7.144948 7.395906 6.421664 1.255397 0.000000 2.671652 2.873951 1.437213 4.231679 5.002110 0.000000 5.213216 5.103234 4.233151 1.440084 2.309936 2.795953 0.000000 3.934149 2.792373 2.458648 3.693467 4.726543 1.409490 2.427460 0.000000 2.980929 4.202527 2.464363 3.784058 4.233893 1.408141 2.428192 2.446546 0.000000 5.043485 4.078058 3.730874 2.397677 3.539272 2.421162 1.409942 1.391311 2.812724 0.000000 4.342392 5.146599 3.735026 2.531764 2.847154 2.420056 1.407570 2.810646 1.392858 2.439243 0.000000 8.585833 8.670653 7.831806 2.312584 1.444320 6.402417 3.642462 5.996807 5.676746 4.706218 4.289579 0.000000 2.694174 1.210575 1.431337 6.601639 7.493126 2.566863 5.217337 3.040382 3.781903 4.415340 4.955199 8.853839 0.000000 9.264608 9.794932 8.726009 3.530130 2.400419 7.331426 4.699152 7.105337 6.422869 5.891479 5.046853 1.408709 9.858858 0.000000 9.459340 9.007028 8.502774 2.854170 2.529028 7.069458 4.286687 6.420983 6.556371 5.048382 5.217455 1.406857 9.366315 2.443416 0.000000 10.657410 11.065009 10.087071 4.716932 3.695209 8.680139 5.989479 8.372630 7.805594 7.102225 6.423199 2.421016 11.187007 1.395562 2.805680 0.000000 10.826576 10.379812 9.896658 4.239567 3.780097 8.462354 5.674848 7.805594 7.915425 6.426500 6.557533 2.420834 10.759278 2.806755 1.396012 2.425558 0.000000 11.369796 11.329980 10.614300 5.001787 4.233263 9.180898 6.398956 8.680186 8.463422 7.332122 7.072760 2.793249 11.595529 2.424490 2.423774 1.399608 1.398996 0.000000 2.884719 2.406707 2.480913 8.024111 8.855759 3.861175 6.614118 4.497345 4.905495 5.878852 6.197147 10.245097 1.492953 11.187929 10.816968 12.538996 12.212182 13.008967 0.000000 4.296453 2.181776 2.690747 4.553302 5.671166 2.180309 3.419132 1.094619 3.440196 2.155727 3.905176 6.861394 2.745695 8.032497 7.137674 9.253475 8.495331 9.459624 4.172223 0.000000 2.615668 4.733540 2.715218 4.669423 4.914058 2.185023 3.408421 3.442010 1.089500 3.902004 2.143676 6.341620 4.081049 6.917522 7.336979 8.307193 8.657267 9.085763 4.940338 4.352542 0.000000 6.016438 4.535149 4.614094 2.576336 3.824320 3.415337 2.170990 2.157972 3.905826 1.093148 3.428185 4.733353 5.084786 6.026552 4.780311 7.105914 6.094397 7.136994 6.558017 2.483616 4.995026 0.000000 4.951328 6.168977 4.619715 2.795710 2.605307 3.413810 2.169019 3.903994 2.158312 3.428763 1.093380 3.970120 5.901530 4.464692 5.093246 5.848702 6.338188 6.657272 7.058479 4.998507 2.466615 4.328887 0.000000 8.816521 9.768161 8.471213 3.808439 2.579263 7.136035 4.723344 7.109567 6.088610 6.024085 4.776616 2.169219 9.697774 1.090676 3.429292 2.166190 3.897397 3.416998 10.949795 8.102490 6.438499 6.335903 4.030121 0.000000 9.177818 8.319813 8.061600 2.622327 2.791167 6.653954 3.970851 5.846236 6.338329 4.469397 5.093715 2.169139 8.793087 3.430845 1.091277 3.896941 2.165140 3.415699 10.270807 6.452528 7.216879 4.038188 5.187583 4.328017 0.000000 11.282243 11.949737 10.840562 5.656742 4.554779 9.461122 6.852533 9.252799 8.497799 8.026193 7.142252 3.409664 12.000584 2.154823 3.894927 1.089260 3.411544 2.160206 13.311457 10.168327 8.901327 8.093431 6.459249 2.493482 4.986194 0.000000 11.564038 10.801288 10.523220 4.939156 4.676322 9.102952 6.358196 8.324720 8.675585 6.940181 7.355152 3.409069 11.283360 3.896085 2.155252 3.412065 1.089340 2.160270 12.759249 8.914687 9.474673 6.462977 7.232562 4.986732 2.491173 4.309870 0.000000 12.456268 12.382823 11.700504 6.075747 5.321786 10.266323 7.481036 9.743149 9.550873 8.385293 8.159671 3.882235 12.670568 3.409259 3.409087 2.159720 2.159621 1.088986 14.089678 10.499832 10.162816 8.141855 7.725261 4.315048 4.313966 2.485876 2.486846 0.000000 3.987961 2.570993 3.410911 8.716412 9.625650 4.691573 7.346828 5.104186 5.830918 6.476317 7.063514 10.979145 2.137099 11.993765 11.447222 13.320496 12.834786 13.707951 1.104078 4.584157 5.945316 7.029292 7.969485 11.821968 10.822161 14.135149 13.311828 14.778396 0.000000 2.798947 3.143198 2.799479 8.361240 9.089785 4.183097 6.936894 5.049560 4.985984 6.380371 6.332545 10.502459 2.170655 11.375453 11.150308 12.741795 12.542949 13.278985 1.101427 4.904510 4.806724 7.157261 7.080939 11.071932 10.661172 13.471382 13.134646 14.363232 1.772635 0.000000 2.796830 3.132785 2.820269 8.367324 9.167655 4.202139 6.954224 4.864491 5.202600 6.240100 6.506272 10.565310 2.169774 11.450527 11.196160 12.811522 12.587284 13.334850 1.101304 4.548426 5.188993 6.923601 7.345104 11.159851 10.695129 13.548060 13.168434 14.417098 1.773165 1.774245 0.000000 1.3275084 0.1069049 0.0995750 -10.03065 -9.97099 -9.93773 -9.93588 -9.92032 -9.91552 -9.91435 -9.91384 -9.91297 -9.91102 -9.91001 -9.90930 -9.90894 -9.90791 -9.22974 -7.05834 -7.04028 -7.03973 -1.00891 -0.96044 -0.92497 -0.80631 -0.79089 -0.75445 -0.72753 -0.70520 -0.69541 -0.68581 -0.67122 -0.62474 -0.57982 -0.56415 -0.55255 -0.53226 -0.51498 -0.49179 -0.47375 -0.45618 -0.44237 -0.43962 -0.42398 -0.41206 -0.40474 -0.39657 -0.39119 -0.38742 -0.38482 -0.38115 -0.37368 -0.36364 -0.35879 -0.34367 -0.33394 -0.33157 -0.32277 -0.31981 -0.31014 -0.30741 -0.30307 -0.26559 -0.24352 -0.23540 -0.23413 -0.23074 -0.20146 -0.16596 -0.10940 -0.08101 -0.05115 -0.04447 -0.03986 -0.02080 0.00553 0.08089 0.09306 0.10087 0.10248 0.11116 0.11884 0.13119 0.13498 0.13924 0.14690 0.15035 0.15604 0.16129 0.16707 0.16835 0.17330 0.17467 0.18919 0.19980 0.21427 0.22046 0.23715 0.23734 0.25019 0.25462 0.26370 0.26699 0.27137 0.27266 0.27882 0.28302 0.29663 0.30484 0.32049 0.32353 0.32514 0.32891 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3.444451 2.192996 3.922776 3.449371 10.924329 8.187066 6.354855 6.439340 3.873393 0.000000 9.127530 8.401951 8.011526 2.500311 2.780361 6.602255 3.861591 5.771608 6.281114 4.366935 5.029139 2.174393 8.809495 3.446489 1.094189 3.934690 2.190125 3.455729 10.291535 6.384925 7.195483 3.901607 5.122332 4.330759 0.000000 11.394368 11.891586 10.859604 5.718076 4.581553 9.501686 6.884951 9.338512 8.474945 8.114173 7.114215 3.445636 11.975985 2.175664 3.936045 1.095257 3.448295 2.180932 13.335822 10.278193 8.872540 8.204031 6.368781 2.532752 5.029939 0.000000 11.557802 10.897194 10.513370 4.884026 4.696615 9.094518 6.301716 8.299511 8.655686 6.894756 7.326628 3.441204 11.328797 3.923965 2.171074 3.445303 1.095821 2.181007 12.813809 8.895694 9.488761 6.390630 7.193274 5.018596 2.528033 4.350372 0.000000 12.516556 12.408812 11.714818 6.084156 5.352024 10.291570 7.474687 9.782667 9.538538 8.415450 8.138964 3.923883 12.691101 3.438652 3.443049 2.180623 2.183607 1.095760 14.140150 10.555952 10.167518 8.172381 7.669495 4.359634 4.361362 2.512838 2.509179 0.000000 4.114567 2.554828 3.401947 8.726732 9.590114 4.668415 7.360289 5.133261 5.792502 6.508921 7.042205 10.939351 2.127101 11.939366 11.448048 13.286831 12.844029 13.704752 1.099742 4.648059 5.849996 7.100163 7.941750 11.718676 10.830402 14.087147 13.347612 14.782014 0.000000 2.895671 3.177094 2.823612 8.437568 9.097442 4.215558 7.016368 5.140359 4.997430 6.477379 6.367434 10.508290 2.176030 11.345499 11.222073 12.736995 12.622722 13.326800 1.103784 5.017934 4.744689 7.287612 7.109984 10.972845 10.754934 13.438840 13.254396 14.419693 1.798631 0.000000 2.877040 3.187966 2.831338 8.366215 9.167696 4.188052 6.967068 4.812244 5.244867 6.206642 6.546065 10.546401 2.178279 11.497929 11.128817 12.865617 12.533186 13.342809 1.103715 4.453438 5.228420 6.884936 7.413787 11.228075 10.561823 13.636920 13.084884 14.429198 1.799572 1.777343 0.000000 1.2379242 0.1059163 0.0995531 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= 206 206 208 208 208 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8123 LenP2D= 25915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.01D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1238.65737753115 -1238.02088376632 0.636493764821 -1238.78796963401 -0.767085867686 -1239.01085017871 -0.222880544700 -1239.02261771874 -0.011767540032 -1239.03282947942 -0.010211760674 -1239.03362227441 -0.000792794992 -1239.03381469292 -0.000192418507 -1239.03387562525 -0.000060932339 -1239.03389124719 -0.000015621938 -1239.03389734834 -0.000006101145 -1239.03406193867 -0.000164590337 -1239.03406005704 0.000001881639 -1239.03406242178 -0.000002364741 -1239.03406237373 0.000000048050 -1239.03406244987 -0.000000076144 -1239.03406245484 -0.000000004970 -1239.03406245502 -0.000000000183 -1239.03406245509 -0.000000000070 -1239.03406245511 -0.000000000012 -1239.03406246 20 1.234841298971e+03 -5.607097781780e+03 1.783475059768e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.70066713e-01 2.31374780e-01 7.34416034e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.017720364 0.017148146 0.052105090 -0.015299575 -0.023151093 -0.068944417 -0.013168226 -0.011677399 -0.037621841 0.028094757 0.000394316 -0.048506238 -0.028819066 0.001757168 0.048490028 0.016087510 -0.002167879 -0.003169389 -0.016290778 -0.000352825 -0.005326438 0.007047233 0.002817973 -0.013142664 -0.002027065 -0.001454672 0.005641861 -0.004417779 -0.000074190 -0.003085421 -0.006236549 -0.000720466 0.009189420 0.016818220 0.000073161 0.004366091 0.002161317 0.018205675 0.057365755 0.003027214 0.000060146 0.005274109 0.006487361 -0.001865609 -0.009290769 -0.006595729 0.003231595 0.008648419 -0.000920181 -0.002220104 -0.009501875 -0.012001152 0.000418670 -0.000399422 0.021994356 -0.001536679 -0.000155402 -0.002150721 -0.000241595 0.004054163 0.003008998 0.000383434 0.001386871 -0.002532865 0.000055812 0.000592246 -0.002277939 -0.000090729 -0.000709715 0.003527698 -0.000235193 0.001301801 0.003414190 -0.000302060 -0.000411315 -0.002723198 0.000995956 0.003144684 -0.001818721 -0.001203758 -0.003808451 -0.004648727 -0.000254398 -0.000528110 -0.004844726 0.000005178 -0.001406996 -0.001464596 0.000049845 0.002543450 -0.001151627 0.001951573 0.001904476 0.068944417 0.015730845 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1239.05278589209 -1239.05284002452 -0.000054132430 -1239.05283941215 0.000000612370 -1239.05284075664 -0.000001344498 -1239.05284101759 -0.000000260944 -1239.05284105060 -0.000000033011 -1239.05284105228 -0.000000001686 -1239.05284105290 -0.000000000618 -1239.05284105292 -0.000000000020 -1239.05284105292 0.000000000007 -1239.05284105 10 1.233937387227e+03 -5.574329018302e+03 1.767712890233e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -100.736679 -18.764791 -14.095260 -14.042713 -14.042583 -10.031239 -9.975378 -9.946998 -9.942656 -9.927067 -9.925151 -9.922278 -9.921160 -9.921018 -9.918579 -9.918277 -9.917663 -9.914852 -9.913622 -9.213674 -7.042332 -7.024915 -7.024385 -0.978217 -0.945277 -0.886379 -0.803092 -0.785954 -0.750527 -0.730098 -0.700903 -0.696299 -0.686630 -0.669571 -0.627897 -0.581216 -0.566708 -0.554753 -0.531374 -0.515027 -0.483530 -0.463503 -0.448098 -0.443934 -0.436032 -0.415860 -0.412528 -0.405204 -0.397606 -0.392339 -0.385937 -0.384631 -0.382562 -0.366013 -0.363642 -0.354267 -0.340010 -0.336241 -0.326060 -0.320298 -0.313237 -0.308392 -0.306573 -0.295900 -0.267419 -0.246361 -0.238369 -0.234940 -0.230538 -0.204912 -0.184248 -0.139577 -0.117900 -0.057278 -0.051478 -0.046969 -0.028259 -0.004851 0.080581 0.091346 0.094660 0.098149 0.101668 0.120424 0.124127 0.129567 0.134637 0.142154 0.145613 0.148225 0.156846 0.157372 0.163714 0.169340 0.172386 0.186479 0.195673 0.204903 0.215349 0.227432 0.234415 0.247326 0.249600 0.258662 0.265394 0.267333 0.270526 0.273312 0.279112 0.288875 0.297840 0.321690 0.323716 0.326532 0.328215 0.333246 0.336636 0.341468 0.345990 0.349577 0.355108 0.365704 0.370818 0.375557 0.381114 0.387179 0.391690 0.395773 0.400300 0.406649 0.409259 0.411245 0.416030 0.423950 0.431749 0.436726 0.441003 0.461890 0.467621 0.479686 0.482928 0.490754 0.519072 0.547879 0.556877 0.565952 0.581898 0.588551 0.603910 0.606095 0.610353 0.613233 0.627859 0.629509 0.633116 0.643745 0.649602 0.668757 0.678582 0.690008 0.705025 0.720420 0.733222 0.771568 0.778331 0.812637 0.830575 0.851136 0.872836 0.897049 0.913831 0.919385 0.926532 0.941770 0.942473 0.966068 0.977534 0.992401 1.002024 1.021529 1.031633 1.044157 1.049974 1.075027 1.102067 1.120535 1.158234 1.184867 1.224799 1.248508 1.256691 1.290689 1.336274 1.365947 1.459116 1.475840 1.491772 1.550093 1.624638 5.847595 5.885961 5.923115 8.619586 22.263545 22.272861 22.383299 22.522460 22.535667 22.545332 22.559922 22.599787 22.611388 22.623486 22.660200 22.697483 22.757158 22.757562 31.447778 31.485175 31.590438 41.515891 217.486122 137.017276 29.117154 22.047205 22.046021 22.044803 15.958701 15.956968 15.954668 15.955015 15.954345 15.954429 15.954225 15.954419 15.956279 15.955833 15.955931 15.954918 15.954801 15.954872 21.400497 20.478973 20.500195 20.501395 2.461094 2.086971 2.234115 1.631569 1.622517 2.568552 2.120775 1.614672 1.637903 1.616539 1.700310 1.757420 1.628643 1.533246 1.531437 1.704579 1.345203 1.342339 1.728315 1.543691 1.653698 1.357445 1.291742 1.343211 1.312949 1.374733 1.201452 1.227501 1.200567 1.538114 1.649090 1.466795 1.658468 1.171779 1.615732 1.449609 1.378429 1.478109 2.016446 1.605771 2.299664 1.594525 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74390 1.22392 0.97523 1.01096 1.10800 0.90435 1.80169 1.79390 1.78945 0.22741 0.22881 0.22912 0.90948 0.80204 0.74513 0.92122 0.80244 0.71530 1.13256 0.85913 0.97869 0.86790 1.28125 1.04338 1.03864 0.40640 0.32660 0.29246 1.15956 0.83068 0.83808 0.83883 0.96273 1.02352 0.96379 0.14426 0.37446 0.34758 1.15995 0.82996 0.90209 0.85439 0.93206 0.79875 1.10916 0.07099 0.27725 0.17638 1.15996 0.82996 0.90250 0.85556 0.93573 0.79357 1.10837 0.06960 0.27705 0.18621 1.17440 0.81410 0.76726 0.32153 0.79368 0.81930 0.95091 -0.16665 0.19132 -0.22259 1.17441 0.81401 0.77209 0.35817 0.85199 0.79144 0.93190 -0.00199 0.21942 -0.08068 1.17438 0.81405 0.75688 0.53716 0.93542 0.75680 0.92213 0.07749 0.22550 0.10568 1.17437 0.81404 0.75283 0.55719 0.92220 0.76197 0.93332 0.07850 0.24016 0.13136 1.17440 0.81401 0.75665 0.56333 0.92214 0.74040 0.94436 0.05019 0.23286 0.14578 1.17437 0.81407 0.75490 0.54500 0.93300 0.74309 0.93756 0.03787 0.22024 0.11770 1.17442 0.81404 0.77281 0.34579 0.84656 0.79395 0.93413 -0.00057 0.22366 -0.08319 1.17462 0.81413 0.80169 0.23257 0.90140 0.76647 0.78945 0.08419 0.11107 0.08147 1.17442 0.81405 0.75862 0.54755 0.92464 0.73573 0.94028 0.04813 0.23103 0.16402 1.17439 0.81409 0.75657 0.53794 0.93485 0.73964 0.93419 0.04305 0.22110 0.13804 1.17442 0.81418 0.75672 0.51858 0.92261 0.75404 0.92964 0.03012 0.24586 0.05687 1.17442 0.81414 0.75652 0.52788 0.91649 0.74991 0.93664 -0.02182 0.24633 0.09937 1.17445 0.81415 0.75952 0.53425 0.94258 0.73797 0.91138 0.14677 0.23971 -0.02668 1.17417 0.81433 0.72538 0.71647 0.85467 0.94440 0.94689 0.14792 0.21960 0.22536 0.51126 0.21379 0.51138 0.22896 0.51075 0.23339 0.50871 0.21229 0.51191 0.23631 0.50961 0.21421 0.51529 0.25201 0.51507 0.25457 0.51525 0.25251 0.50548 0.23809 0.50266 0.24141 0.50258 0.24556 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.067644 -0.227016 -0.483473 -0.110984 -0.118516 0.556732 0.169230 -0.305497 -0.365946 -0.344127 -0.277796 0.178402 0.242945 -0.338465 -0.293871 -0.203022 -0.199881 -0.234102 -0.769188 0.274950 0.259660 0.255867 0.278995 0.251778 0.276176 0.232691 0.230354 0.232237 0.256428 0.255934 0.251861 0.00000 -2.07846854e-01 5.10349220e-01 4.78407068e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5283 1.2972 1.2160 1.8548 -84.6648 -124.9926 -108.7820 6.1748 6.0321 -4.0116 21.4816 -18.8461 -2.6355 6.1748 6.0321 -4.0116 -131.1511 -8.2136 -43.0681 -31.3928 17.4033 12.8806 -64.4050 1.8722 -10.2293 -16.2175 -10065.5706 -326.8372 -883.1423 57.6477 -54.6925 -10.4907 -108.3973 -157.9577 -109.3418 -2273.3675 -2102.6247 -227.9132 -112.6323 -30.5474 19.7646 0 -1239.0528411 9.318E-9 6.755E-5 15.9710676,-14.0116109,-1.9594567,4.590784,4.4847412,-2.9825266 C01 [X(C14H12Cl1N3O1)] -0.2078469 0.5103492 0.4784071 @ -0.000080166 -0.000162467 -0.000209428 0.000005780 0.000060431 0.000042261 0.000165812 0.000086752 0.000068810 0.000231753 0.000105519 -0.000151672 -0.000250289 0.000091693 0.000164252 -0.000077871 0.000012885 0.000037186 -0.000096815 -0.000116810 0.000035518 0.000036296 -0.000003367 0.000046410 0.000004435 -0.000005497 -0.000013275 0.000016639 -0.000011730 -0.000028093 0.000059041 0.000009936 -0.000020341 0.000125370 -0.000097418 -0.000033908 -0.000090289 0.000080043 0.000031046 -0.000030348 -0.000010822 0.000018325 -0.000086029 0.000000881 0.000004451 0.000011039 0.000014046 -0.000025294 0.000044958 -0.000002464 0.000015752 0.000007311 -0.000000668 0.000031942 -0.000062855 -0.000083703 0.000057804 0.000018174 -0.000014749 -0.000010493 -0.000007178 0.000004993 -0.000006302 0.000009316 -0.000008899 0.000002509 0.000007299 0.000006627 -0.000005189 -0.000010513 0.000012904 -0.000003557 -0.000008965 -0.000008099 0.000008755 0.000009160 0.000004603 -0.000002747 -0.000005054 0.000001190 0.000016511 0.000013813 0.000001597 -0.000002099 0.000013738 -0.000000837 -0.000001973 0.000020463 0.000030862 -0.000019976 0.000005976 0.000002569 -0.000047184 261.6222999999998 AuxInfo=1/0/N:19,18,16,17,14,15,10,11,8,9,13,12,7,6,1,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;s4;s3;s4;s6;s6;s7s8;s7s9;s5;s2s3;s12;s12;s14;s15;s16s17;s13;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000252003 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.6222999999998 0 1 AuxInfo=1/0/N:19,18,16,17,14,15,10,11,8,9,13,12,7,6,1,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;s4;s3;s4;s6;s6;s7s8;s7s9;s5;s2s3;s12;s12;s14;s15;s16s17;s13;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6057.inp" -scrdir="/scratch/" chk=000252003-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000252003 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 35 16 14 14 14 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 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000247 0.000064 0.111316 0.029715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.312167e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1333.6258692551 222 516 222 71 71 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 31 31 31 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 0 261.6222999999998 AuxInfo=1/0/N:19,18,16,17,14,15,10,11,8,9,13,12,7,6,1,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;s4;s3;s4;s6;s6;s7s8;s7s9;s5;s2s3;s12;s12;s14;s15;s16s17;s13;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.010064 0.000000 1.888393 2.295773 0.000000 6.713730 6.420274 5.687498 0.000000 7.202145 7.375461 6.407870 1.310667 0.000000 2.800988 2.882462 1.429335 4.258397 5.003855 0.000000 5.325102 5.143810 4.261745 1.429612 2.303520 2.832455 0.000000 4.006823 2.950781 2.473809 3.718106 4.757631 1.422067 2.457104 0.000000 3.154093 4.132328 2.467466 3.790169 4.187963 1.423915 2.447066 2.463767 0.000000 5.117740 4.202393 3.751164 2.409209 3.575873 2.441034 1.419848 1.404845 2.822663 0.000000 4.481718 5.107230 3.751072 2.534079 2.790399 2.450740 1.425674 2.841696 1.400591 2.457154 0.000000 8.618740 8.652090 7.806293 2.309113 1.432258 6.390079 3.607691 6.009718 5.619564 4.718127 4.222519 0.000000 2.831004 1.266093 1.409213 6.630401 7.470915 2.548348 5.246895 3.110968 3.730264 4.479576 4.933404 8.828821 0.000000 9.347936 9.738100 8.722761 3.576854 2.406233 7.348144 4.709412 7.163721 6.379484 5.954499 4.996205 1.420417 9.823634 0.000000 9.461444 9.055509 8.479712 2.794637 2.534141 7.051277 4.224162 6.399515 6.516773 5.010784 5.169123 1.425144 9.379119 2.464487 0.000000 10.745199 11.033339 10.098316 4.758973 3.716592 8.709390 6.003955 8.438076 7.779088 7.167679 6.389673 2.452872 11.173352 1.410364 2.840792 0.000000 10.838628 10.433127 9.884700 4.197797 3.792856 8.455890 5.626454 7.796659 7.886075 6.402325 6.519322 2.446174 10.781049 2.828169 1.406699 2.455018 0.000000 11.426168 11.348961 10.622413 5.007498 4.256579 9.200388 6.388188 8.716267 8.443586 7.360111 7.044324 2.828127 11.608779 2.445523 2.453298 1.414995 1.419473 0.000000 3.016787 2.456418 2.509599 8.079399 8.870653 3.882186 6.675046 4.553208 4.925548 5.942514 6.233777 10.252811 1.516002 11.198001 10.847443 12.567550 12.252507 13.052709 0.000000 4.333038 2.497864 2.704637 4.582777 5.716010 2.182347 3.447875 1.091307 3.452258 2.173788 3.932874 6.891792 2.875194 8.111655 7.127228 9.340464 8.497545 9.512707 4.239460 0.000000 2.800417 4.583777 2.681621 4.696425 4.877901 2.178364 3.443547 3.449605 1.094291 3.916846 2.170585 6.296595 3.960746 6.872331 7.324873 8.282520 8.654967 9.081613 4.908069 4.349020 0.000000 6.077680 4.731448 4.648057 2.573628 3.874714 3.441654 2.164879 2.178981 3.916920 1.094576 3.439291 4.758576 5.192139 6.111010 4.730009 7.188706 6.057243 7.167774 6.646945 2.521456 5.011180 0.000000 5.112827 6.097700 4.644048 2.782041 2.497966 3.450925 2.174494 3.935216 2.179445 3.440813 1.093762 3.858755 5.868223 4.349382 5.027238 5.759475 6.279331 6.591492 7.096861 5.026414 2.523115 4.328897 0.000000 8.912178 9.644049 8.450391 3.868478 2.566018 7.141327 4.739793 7.171636 6.020637 6.097578 4.704211 2.165285 9.616251 1.095036 3.444451 2.192995 3.922775 3.449371 10.924329 8.187067 6.354855 6.439340 3.873393 0.000000 9.127530 8.401951 8.011526 2.500310 2.780361 6.602255 3.861591 5.771608 6.281114 4.366935 5.029139 2.174393 8.809495 3.446490 1.094190 3.934691 2.190125 3.455730 10.291535 6.384925 7.195483 3.901607 5.122332 4.330760 0.000000 11.394369 11.891587 10.859605 5.718076 4.581553 9.501686 6.884951 9.338513 8.474945 8.114174 7.114216 3.445637 11.975986 2.175665 3.936046 1.095257 3.448295 2.180932 13.335822 10.278193 8.872540 8.204031 6.368781 2.532752 5.029940 0.000000 11.557803 10.897195 10.513370 4.884026 4.696616 9.094518 6.301716 8.299512 8.655686 6.894756 7.326628 3.441203 11.328797 3.923964 2.171074 3.445303 1.095821 2.181007 12.813809 8.895695 9.488761 6.390630 7.193274 5.018596 2.528034 4.350372 0.000000 12.516557 12.408813 11.714819 6.084156 5.352025 10.291570 7.474687 9.782668 9.538538 8.415451 8.138965 3.923883 12.691102 3.438652 3.443050 2.180624 2.183608 1.095761 14.140151 10.555953 10.167518 8.172381 7.669495 4.359634 4.361363 2.512838 2.509178 0.000000 4.114567 2.554828 3.401947 8.726733 9.590114 4.668415 7.360290 5.133262 5.792502 6.508921 7.042205 10.939352 2.127101 11.939367 11.448048 13.286831 12.844029 13.704753 1.099742 4.648059 5.849996 7.100164 7.941750 11.718676 10.830402 14.087148 13.347613 14.782015 0.000000 2.895671 3.177094 2.823611 8.437568 9.097442 4.215558 7.016368 5.140358 4.997430 6.477379 6.367433 10.508290 2.176030 11.345499 11.222073 12.736994 12.622721 13.326800 1.103785 5.017934 4.744688 7.287613 7.109983 10.972845 10.754934 13.438840 13.254396 14.419693 1.798631 0.000000 2.877039 3.187966 2.831337 8.366215 9.167695 4.188052 6.967068 4.812244 5.244866 6.206642 6.546065 10.546401 2.178279 11.497929 11.128817 12.865617 12.533186 13.342809 1.103714 4.453438 5.228419 6.884936 7.413787 11.228075 10.561823 13.636920 13.084884 14.429199 1.799572 1.777343 0.000000 C14H12ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:19,18,16,17,14,15,10,11,8,9,13,12,7,6,1,5,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.2,19.1/rA:31ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;;s4;s3;s4;s6;s6;s7s8;s7s9;s5;s2s3;s12;s12;s14;s15;s16s17;s13;s8;s9;s10;s11;s14;s15;s16;s17;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2379241 0.1059163 0.0995531 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= 10153 NPrTT= 51794 LenC2= 8123 LenP2D= 25915. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.01D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 206 206 206 206 206 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1238.68184507006 -1238.01783251419 0.664012555872 -1238.74567899552 -0.727846481333 -1239.01935790925 -0.273678913728 -1239.03941444014 -0.020056530892 -1239.04823907503 -0.008824634895 -1239.05230545047 -0.004066375434 -1239.05266737437 -0.000361923898 -1239.05277978001 -0.000112405640 -1239.05279312454 -0.000013344534 -1239.05286597979 -0.000072855250 -1239.05285833624 0.000007643554 -1239.05286642815 -0.000008091911 -1239.05286658721 -0.000000159059 -1239.05286673120 -0.000000143989 -1239.05286673933 -0.000000008135 -1239.05286674088 -0.000000001546 -1239.05286674098 -0.000000000103 -1239.05286674100 -0.000000000018 -1239.05286674 19 1.233937200764e+03 -5.574328685076e+03 1.767712748316e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922006. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 2.49D+03 3.71D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 4.76D+02 4.36D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 2.31D+00 1.68D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 1.43D-03 5.78D-03. 81 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 4.51D-07 7.12D-05. 13 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 3.72D-11 4.48D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 3.88D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 260.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.970 -4.311 183.170 -2.613 10.720 89.488 972.008 -25.923 460.533 -15.856 15.523 158.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1824.700S Thu Feb 8 08:10:49 2018 -100.73668 -18.76479 -14.09525 -14.04271 -14.04258 -10.03124 -9.97538 -9.94700 -9.94266 -9.92707 -9.92516 -9.92228 -9.92116 -9.92103 -9.91859 -9.91828 -9.91767 -9.91486 -9.91362 -9.21367 -7.04233 -7.02491 -7.02438 -0.97822 -0.94528 -0.88638 -0.80310 -0.78596 -0.75053 -0.73010 -0.70090 -0.69630 -0.68663 -0.66957 -0.62790 -0.58122 -0.56671 -0.55475 -0.53137 -0.51503 -0.48353 -0.46350 -0.44810 -0.44393 -0.43603 -0.41586 -0.41253 -0.40520 -0.39761 -0.39234 -0.38594 -0.38463 -0.38256 -0.36601 -0.36364 -0.35427 -0.34001 -0.33624 -0.32606 -0.32030 -0.31324 -0.30839 -0.30657 -0.29590 -0.26742 -0.24636 -0.23837 -0.23494 -0.23054 -0.20491 -0.18425 -0.13958 -0.11790 -0.05728 -0.05148 -0.04697 -0.02826 -0.00485 0.08058 0.09134 0.09466 0.09814 0.10167 0.12042 0.12412 0.12956 0.13464 0.14215 0.14561 0.14823 0.15684 0.15737 0.16372 0.16934 0.17239 0.18648 0.19567 0.20490 0.21535 0.22742 0.23442 0.24732 0.24960 0.25867 0.26539 0.26731 0.27050 0.27331 0.27911 0.28888 0.29785 0.32168 0.32372 0.32654 0.32822 0.33324 0.33663 0.34147 0.34598 0.34958 0.35510 0.36570 0.37082 0.37556 0.38111 0.38710 0.39169 0.39577 0.40027 0.40663 0.40923 0.41121 0.41601 0.42395 0.43174 0.43673 0.44100 0.46189 0.46763 0.47969 0.48292 0.49076 0.51908 0.54790 0.55689 0.56595 0.58190 0.58856 0.60390 0.60611 0.61035 0.61324 0.62786 0.62949 0.63314 0.64375 0.64959 0.66875 0.67858 0.68999 0.70503 0.72041 0.73323 0.77157 0.77833 0.81261 0.83058 0.85113 0.87284 0.89705 0.91383 0.91938 0.92653 0.94177 0.94247 0.96606 0.97754 0.99240 1.00203 1.02154 1.03163 1.04415 1.04997 1.07501 1.10207 1.12053 1.15824 1.18486 1.22479 1.24851 1.25669 1.29069 1.33627 1.36596 1.45912 1.47584 1.49179 1.55007 1.62465 5.84757 5.88597 5.92309 8.61957 22.26354 22.27286 22.38330 22.52246 22.53566 22.54533 22.55992 22.59978 22.61138 22.62348 22.66019 22.69748 22.75715 22.75756 31.44778 31.48517 31.59043 41.51589 217.48612 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.067656 -0.227027 -0.483508 -0.110991 -0.118518 0.556763 0.169254 -0.305508 -0.365945 -0.344165 -0.277801 0.178397 0.242985 -0.338515 -0.293871 -0.203024 -0.199887 -0.234073 -0.769203 0.274952 0.259654 0.255874 0.279006 0.251785 0.276190 0.232694 0.230370 0.232228 0.256430 0.255938 0.251859 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 Cl O N N N C C C C C C C C C C C C C C 0.067656 -0.227027 -0.483508 -0.110991 -0.118518 0.556763 0.169254 -0.030556 -0.106291 -0.088291 0.001205 0.178397 0.242985 -0.086730 -0.017681 0.029671 0.030483 -0.001845 -0.004975 0.00000 -1.88888636e-01 6.16819345e-01 -3.41267391e-01 5.09970394e+02 -4.31122527e+00 1.83169777e+02 -2.61334352e+00 1.07201176e+01 8.94878785e+01 -1.1693 -0.0016 -0.0009 0.0008 4.9536 7.6843 22.0943 29.5272 43.2511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0533 29.5220 43.2503 52.2835 74.4782 91.3114 128.9888 133.9319 159.4118 171.6928 225.0547 239.0153 261.6429 275.9520 347.5375 356.8889 378.1486 393.6059 406.6466 418.2844 494.4853 510.4890 520.2211 540.2337 551.6822 590.1448 608.9665 626.0763 673.5201 690.7745 734.2626 783.5264 797.8003 822.3796 834.0434 853.3002 858.9627 899.5608 912.2509 944.3090 970.4932 985.7429 988.5129 989.0168 994.1748 1003.0905 1005.2370 1014.3839 1032.6441 1075.7073 1112.2466 1136.2459 1157.1483 1170.9979 1183.7622 1193.7205 1237.5004 1292.4468 1304.8837 1312.4179 1348.2554 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