Gaussian 09 GINC-KIMIK2023 CBGUSER 000297477 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.57159999999988 0 1 AuxInfo=1/0/N:16,8,9,12,13,14,15,7,11,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25ClO1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s3s4;;s7;s7;s2s5s7;s6;s8s11;s9s11;s5;s1s14;s15;s8;s9;s12;s13;s14;s14;s5;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11834.inp" -scrdir="/scratch/" chk=000297477.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 000297477 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 11 11 12 13 14 14 14 15 16 16 15 10 6 6 10 14 23 11 8 9 10 12 17 13 18 12 13 19 20 15 21 22 16 24 25 1.7407 1.2167 1.2192 1.2195 1.3973 1.4793 1.0178 1.4849 1.4009 1.4007 1.506 1.3961 1.0931 1.3961 1.092 1.4024 1.4024 1.0963 1.0962 1.5022 1.1178 1.1232 1.3263 1.0838 1.0846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 14 3 3 4 8 8 9 7 7 12 7 7 13 2 2 5 6 6 12 8 8 11 9 9 11 5 5 5 15 15 21 1 1 14 15 15 24 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 14 23 23 4 11 11 9 10 10 12 17 17 13 18 18 5 7 7 12 13 13 11 19 19 11 20 20 15 21 22 21 22 22 14 16 16 24 25 25 120.0591 121.7923 116.3437 125.0931 117.4807 117.426 121.0262 118.6525 120.2957 119.6769 120.1858 120.1328 119.6747 120.3647 119.9569 121.986 123.8011 114.1781 119.2414 119.1988 121.5595 119.0252 120.9922 119.9823 119.0346 121.0148 119.9506 111.1172 108.8831 109.2695 110.2575 110.5848 106.608 112.6026 120.1759 127.2213 123.7758 123.1621 113.0613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 23 23 10 10 10 23 23 23 3 3 4 4 9 9 10 10 8 8 10 10 8 8 9 9 7 7 17 17 7 7 18 18 6 6 13 13 6 6 12 12 5 5 21 21 22 22 1 1 14 14 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 10 10 10 10 14 14 14 14 14 14 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 2 7 2 7 15 21 22 15 21 22 12 13 12 13 12 17 12 17 13 18 13 18 2 5 2 5 11 19 11 19 11 20 11 20 8 19 8 19 9 20 9 20 1 16 1 16 1 16 24 25 24 25 7.1389 -174.931 171.2787 -10.7911 103.7253 -134.6481 -18.5706 -61.2517 60.3748 176.4523 -0.2043 179.9898 179.9502 0.1442 0.4969 -178.7369 178.6641 -0.5697 -0.3301 178.9776 -178.4673 0.8403 -64.0957 118.017 114.0853 -63.802 -0.1662 -179.9659 179.068 -0.7317 -0.1618 179.7743 -179.4723 0.4638 179.869 -0.3292 -0.3298 179.4719 -179.7037 0.3594 0.495 -179.4418 62.2335 -117.9366 -58.587 121.2429 -176.2363 3.5936 0.7133 -178.9381 -179.1051 1.2435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 6033 LenP2D= 19867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.22D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.00569 0.00642 0.00733 0.01153 0.01614 0.01696 0.01723 0.01738 0.02056 0.02076 0.02096 0.02108 0.02108 0.02110 0.02124 0.03062 0.03065 0.04663 0.04982 0.06519 0.09507 0.10001 0.13211 0.14283 0.15301 0.15841 0.15992 0.16001 0.16016 0.16024 0.20666 0.21879 0.22074 0.22145 0.22853 0.23315 0.24038 0.24992 0.25000 0.25003 0.25148 0.25383 0.26967 0.30333 0.31414 0.31794 0.32304 0.33452 0.34073 0.34101 0.34453 0.34519 0.34576 0.35365 0.35496 0.35667 0.41603 0.41887 0.44775 0.45331 0.45561 0.45742 0.46144 0.47407 0.60939 0.76976 0.95679 0.96566 RFO step: Lambda=-4.89863206D-07. 1 2 3 0.00192392 0.00000159 0.00000000 0.00000341 0.00000319 0.00000319 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 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 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 3.49818 2.40117 2.43836 2.43976 2.62280 2.78206 1.93044 2.80883 2.68130 2.68393 2.85442 2.65750 2.06752 2.66058 2.07010 2.66891 2.66709 2.06533 2.06536 2.86179 2.09033 2.08459 2.54524 2.06572 2.07040 2.11173 2.10096 2.05079 2.16751 2.05780 2.05787 2.08642 2.04360 2.15283 2.10596 2.06247 2.11473 2.10361 2.10869 2.07015 2.13330 2.11834 2.03154 2.07760 2.07374 2.13181 2.06874 2.12860 2.08584 2.06958 2.12832 2.08526 1.97172 1.90694 1.86538 1.91529 1.90218 1.90066 1.95925 2.08708 2.23685 2.14084 2.08343 2.05887 0.03598 -3.10701 2.96032 -0.18267 1.79006 -2.35585 -0.30190 -1.14031 0.99696 3.05091 -0.00585 -3.13877 3.13655 0.00364 0.02275 -3.11017 3.13734 0.00443 -0.01713 3.08296 -3.12994 -0.02986 -0.36847 2.77451 2.74500 -0.39520 -0.01018 3.13355 3.12248 -0.01698 -0.00079 3.13384 -3.10178 0.03285 -3.14094 -0.00143 -0.00832 3.13119 -3.13678 0.01160 0.01377 -3.12103 1.11097 -2.03437 -1.02163 2.11622 -3.10152 0.03633 0.01172 -3.11941 -3.12588 0.02617 -0.00010 0.00011 -0.00001 -0.00001 -0.00010 -0.00004 -0.00002 0.00014 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00009 0.00002 -0.00003 -0.00011 -0.00002 -0.00002 0.00005 -0.00002 0.00003 0.00006 -0.00003 -0.00001 0.00003 -0.00007 0.00004 0.00009 -0.00005 -0.00004 0.00002 0.00004 -0.00006 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00006 -0.00005 -0.00001 -0.00007 -0.00006 0.00013 -0.00006 0.00003 0.00003 -0.00008 0.00003 0.00005 0.00001 -0.00004 0.00000 0.00003 -0.00004 0.00003 0.00012 0.00005 -0.00017 0.00001 -0.00007 0.00006 -0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00011 0.00008 0.00010 0.00010 -0.00008 -0.00004 -0.00001 0.00006 0.00002 0.00002 0.00004 -0.00002 0.00000 0.00007 0.00002 -0.00002 -0.00013 -0.00002 -0.00001 0.00002 -0.00005 0.00010 0.00002 -0.00003 0.00000 0.00008 -0.00016 0.00016 0.00013 -0.00008 -0.00004 -0.00003 0.00002 0.00000 0.00003 -0.00008 0.00005 0.00005 0.00004 -0.00009 -0.00001 -0.00004 0.00011 -0.00009 -0.00012 0.00020 -0.00011 0.00005 0.00006 -0.00015 0.00008 0.00007 -0.00007 -0.00011 0.00002 0.00012 -0.00013 0.00018 0.00011 0.00004 -0.00015 0.00000 -0.00020 0.00020 -0.00077 -0.00004 -0.00039 0.00034 0.00001 0.00003 0.00020 -0.00031 -0.00029 -0.00012 0.00051 0.00066 -0.00047 -0.00031 0.00022 0.00015 -0.00028 -0.00036 -0.00021 -0.00026 0.00034 0.00029 0.00280 0.00208 0.00227 0.00155 -0.00013 -0.00008 -0.00006 0.00000 0.00011 -0.00017 0.00015 -0.00013 0.00019 0.00014 0.00003 -0.00002 -0.00018 0.00010 -0.00002 0.00026 -0.00032 -0.00034 -0.00021 -0.00023 -0.00043 -0.00045 -0.00009 0.00000 -0.00006 0.00003 -0.00057 0.00002 -0.00018 -0.00019 -0.00015 -0.00007 -0.00005 0.00050 -0.00003 -0.00008 0.00002 -0.00001 0.00003 0.00016 0.00004 -0.00006 -0.00016 -0.00005 -0.00006 0.00016 -0.00001 -0.00003 0.00009 -0.00005 -0.00002 0.00010 -0.00010 0.00019 0.00027 -0.00013 -0.00014 0.00008 0.00004 -0.00010 0.00003 -0.00013 0.00011 -0.00002 0.00026 -0.00022 0.00014 -0.00013 -0.00001 -0.00021 -0.00012 0.00033 -0.00021 0.00010 0.00011 -0.00020 0.00001 0.00020 0.00004 -0.00010 -0.00020 0.00032 -0.00032 0.00025 0.00045 0.00021 -0.00067 0.00008 -0.00027 0.00020 -0.00013 0.00004 0.00091 0.00109 -0.00024 0.00012 0.00026 -0.00122 -0.00086 -0.00072 -0.00065 -0.00101 0.00052 0.00015 -0.00083 -0.00080 0.00006 0.00009 0.00078 0.00131 -0.00017 0.00036 0.00063 0.00046 0.00156 0.00139 0.00036 0.00026 0.00032 0.00022 -0.00026 0.00003 -0.00079 -0.00050 -0.00020 -0.00010 0.00018 0.00027 0.00015 -0.00013 -0.00023 -0.00051 -0.00091 -0.00112 -0.00105 -0.00126 -0.00135 -0.00156 -0.00015 -0.00005 0.00007 0.00018 -0.00045 0.00010 -0.00009 -0.00009 -0.00023 -0.00010 -0.00007 0.00056 -0.00001 -0.00006 0.00007 -0.00003 0.00003 0.00023 0.00005 -0.00009 -0.00029 -0.00006 -0.00007 0.00018 -0.00006 0.00007 0.00011 -0.00008 -0.00002 0.00017 -0.00027 0.00035 0.00039 -0.00020 -0.00019 0.00006 0.00006 -0.00011 0.00005 -0.00021 0.00016 0.00003 0.00030 -0.00031 0.00011 -0.00019 0.00008 -0.00030 -0.00024 0.00053 -0.00031 0.00014 0.00017 -0.00035 0.00008 0.00027 -0.00004 -0.00021 -0.00018 0.00044 -0.00044 0.00043 0.00056 0.00025 -0.00082 0.00008 -0.00048 0.00039 -0.00090 0.00001 0.00051 0.00142 -0.00023 0.00016 0.00046 -0.00153 -0.00114 -0.00084 -0.00014 -0.00035 0.00005 -0.00016 -0.00061 -0.00065 -0.00023 -0.00027 0.00057 0.00105 0.00016 0.00064 0.00343 0.00254 0.00383 0.00294 0.00022 0.00018 0.00026 0.00022 -0.00015 -0.00014 -0.00064 -0.00063 -0.00001 0.00004 0.00020 0.00025 -0.00003 -0.00003 -0.00024 -0.00025 -0.00123 -0.00146 -0.00126 -0.00149 -0.00178 -0.00201 -0.00024 -0.00004 0.00001 0.00020 3.49773 2.40127 2.43827 2.43967 2.62257 2.78195 1.93037 2.80939 2.68128 2.68387 2.85449 2.65747 2.06755 2.66081 2.07015 2.66882 2.66680 2.06526 2.06529 2.86197 2.09026 2.08466 2.54535 2.06564 2.07038 2.11191 2.10070 2.05113 2.16790 2.05760 2.05768 2.08647 2.04366 2.15273 2.10601 2.06225 2.11489 2.10365 2.10899 2.06984 2.13341 2.11815 2.03162 2.07731 2.07350 2.13234 2.06843 2.12874 2.08601 2.06923 2.12840 2.08553 1.97169 1.90673 1.86520 1.91573 1.90174 1.90109 1.95981 2.08734 2.23603 2.14092 2.08295 2.05926 0.03508 -3.10700 2.96083 -0.18125 1.78983 -2.35569 -0.30144 -1.14185 0.99581 3.05006 -0.00599 -3.13912 3.13660 0.00348 0.02214 -3.11082 3.13712 0.00416 -0.01656 3.08401 -3.12978 -0.02921 -0.36504 2.77704 2.74884 -0.39227 -0.00995 3.13373 3.12274 -0.01676 -0.00094 3.13370 -3.10241 0.03222 -3.14095 -0.00139 -0.00812 3.13144 -3.13681 0.01157 0.01353 -3.12128 1.10974 -2.03584 -1.02289 2.11473 -3.10330 0.03432 0.01148 -3.11945 -3.12587 0.02637 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000044 0.007749 0.001924 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.890887e-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 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 11 11 12 13 14 14 14 15 16 16 15 10 6 6 10 14 23 11 8 9 10 12 17 13 18 12 13 19 20 15 21 22 16 24 25 1.8512 1.2706 1.2903 1.2911 1.3879 1.4722 1.0215 1.4864 1.4189 1.4203 1.5105 1.4063 1.0941 1.4079 1.0954 1.4123 1.4114 1.0929 1.0929 1.5144 1.1062 1.1031 1.3469 1.0931 1.0956 -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 = 0.0001|-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 = -0.0001|-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 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 10 10 14 3 3 4 8 8 9 7 7 12 7 7 13 2 2 5 6 6 12 8 8 11 9 9 11 5 5 5 15 15 21 1 1 14 15 15 24 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 14 23 23 4 11 11 9 10 10 12 17 17 13 18 18 5 7 7 12 13 13 11 19 19 11 20 20 15 21 22 21 22 22 14 16 16 24 25 25 120.9935 120.3763 117.5014 124.1894 117.9035 117.9071 119.5428 117.0896 123.3482 120.6625 118.1706 121.165 120.5282 120.8191 118.6111 122.229 121.3722 116.3988 119.038 118.8164 122.1437 118.5303 121.9597 119.5098 118.5784 121.9436 119.4768 112.9715 109.2593 106.8784 109.7382 108.9868 108.8997 112.2566 119.5811 128.1619 122.6612 119.3715 117.9647 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 14 14 23 23 10 10 10 23 23 23 3 3 4 4 9 9 10 10 8 8 10 10 8 8 9 9 7 7 17 17 7 7 18 18 6 6 13 13 6 6 12 12 5 5 21 21 22 22 1 1 14 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 10 10 10 10 14 14 14 14 14 14 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 2 7 2 7 15 21 22 15 21 22 12 13 12 13 12 17 12 17 13 18 13 18 2 5 2 5 11 19 11 19 11 20 11 20 8 19 8 19 9 20 9 20 1 16 1 16 1 16 24 25 24 2.0615 -178.0185 169.6137 -10.4663 102.563 -134.9803 -17.2978 -65.3351 57.1216 174.8041 -0.3353 -179.8382 179.7112 0.2084 1.3035 -178.1995 179.7566 0.2537 -0.9813 176.6407 -179.3326 -1.7107 -21.1118 158.9675 157.2772 -22.6435 -0.5831 179.5393 178.9048 -0.9729 -0.0451 179.5558 -177.7188 1.8821 -179.9625 -0.0818 -0.4769 179.4038 -179.7243 0.6648 0.7891 -178.8219 63.6538 -116.5609 -58.535 121.2504 -177.7039 2.0814 0.6715 -178.729 -179.1 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.57159999999988 AuxInfo=1/0/N:16,8,9,12,13,14,15,7,11,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25ClO1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s3s4;;s7;s7;s2s5s7;s6;s8s11;s9s11;s5;s1s14;s15;s8;s9;s12;s13;s14;s14;s5;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.966048 0.000000 9.079992 7.069190 0.000000 9.127173 7.206232 2.164028 0.000000 3.119810 2.287760 7.199608 7.031238 0.000000 8.535102 6.500010 1.219172 1.219484 6.480792 0.000000 5.113654 2.405578 4.937879 4.936633 2.438064 4.255095 0.000000 5.683773 3.097721 4.130947 4.725749 3.488694 3.768509 1.400902 0.000000 5.767399 3.439699 4.726153 4.129121 3.079274 3.768172 1.400705 2.438710 0.000000 4.304911 1.216663 6.411827 6.417704 1.397315 5.760710 1.505965 2.500731 2.521537 0.000000 7.243082 5.040389 2.315625 2.315219 5.031094 1.484910 2.770190 2.411631 2.411702 4.275823 0.000000 6.750497 4.415970 2.736267 3.574965 4.685240 2.491250 2.418342 1.396121 2.814148 3.787213 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1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74381 1.22405 0.97416 1.01072 1.08334 0.93892 1.80198 1.79057 1.79640 0.22743 0.22787 0.22751 0.91286 0.77330 0.84626 0.95482 0.69168 0.80578 1.13244 0.85924 0.97225 0.84042 1.27874 1.09817 1.03400 0.39933 0.25741 0.33744 1.13260 0.85893 0.98262 0.90700 1.28885 1.07214 0.98840 0.38588 0.30306 0.26101 1.13260 0.85893 0.98245 0.90707 1.24951 0.99746 1.10263 0.36304 0.25953 0.32877 1.15921 0.83115 0.82880 0.70089 0.94481 1.01880 1.13545 0.12383 0.18731 0.43242 1.15950 0.83052 0.90152 0.55825 1.03005 0.97506 0.97833 0.19755 0.15425 0.17482 1.17434 0.81387 0.76081 0.42877 0.90743 0.86137 0.84522 -0.05926 -0.02840 -0.00313 1.17436 0.81399 0.75334 0.56397 0.91639 0.86547 0.84369 0.08142 0.18448 0.15537 1.17436 0.81402 0.75222 0.55189 0.91448 0.85653 0.85908 0.07407 0.15968 0.20421 1.17445 0.81395 0.79078 0.24609 0.91190 0.83863 0.77430 0.09532 0.06520 0.15843 1.17438 0.81397 0.77000 0.35365 0.78560 0.90655 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AuxInfo=1/0/N:16,8,9,12,13,14,15,7,11,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25ClO1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s3s4;;s7;s7;s2s5s7;s6;s8s11;s9s11;s5;s1s14;s15;s8;s9;s12;s13;s14;s14;s5;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.085525 0.000000 9.715416 7.019761 0.000000 9.176500 7.373772 2.281232 0.000000 3.239739 2.328501 7.426282 7.099645 0.000000 8.832280 6.513148 1.290324 1.291066 6.579101 0.000000 5.286163 2.427859 5.026834 5.025379 2.464178 4.290914 0.000000 6.386049 2.856149 4.182794 4.803898 3.710314 3.781154 1.418881 0.000000 5.460608 3.698343 4.804268 4.179782 2.947731 3.780499 1.420275 2.453099 0.000000 4.420079 1.270646 6.490878 6.518141 1.387927 5.799719 1.510495 2.499357 2.580204 0.000000 7.518497 5.058971 2.381032 2.381696 5.121743 1.486368 2.804554 2.422721 2.423897 4.313524 0.000000 7.429059 4.252762 2.777364 3.653916 4.894855 2.498369 2.454804 1.406291 2.836617 3.807851 1.412326 0.000000 6.648335 4.863059 3.650387 2.772575 4.342650 2.494702 2.455789 2.835220 1.407920 3.862529 1.411364 2.471370 0.000000 2.800676 2.830170 8.847580 8.571387 1.472201 8.037752 3.843838 4.960259 4.411726 2.489595 6.571369 6.239569 5.811461 0.000000 1.851160 3.705007 9.493321 9.285461 2.490180 8.733593 4.685472 5.664606 5.282009 3.434849 7.301175 6.918914 6.610055 1.514396 0.000000 2.775345 4.107281 10.163519 10.199205 3.574318 9.532147 5.488781 6.233288 6.296048 4.190619 8.103845 7.530789 7.586481 2.574512 1.346883 0.000000 6.596157 2.507773 4.863183 5.786165 3.983287 4.677718 2.162405 1.094086 3.433104 2.650679 3.427213 2.183380 3.928752 5.004636 5.623797 5.972242 0.000000 4.970315 4.043419 5.765820 4.823018 2.686729 4.650944 2.193489 3.451922 1.095449 2.830317 3.412133 3.931339 2.158553 4.051689 4.979989 6.142912 4.342743 0.000000 8.336925 4.932043 2.432819 3.976077 5.858127 2.694754 3.456623 2.190718 3.929142 4.689532 2.170204 1.092924 3.450280 7.141120 7.757269 8.245174 2.551060 5.023642 0.000000 7.091808 5.837222 3.969537 2.424183 5.038172 2.688624 3.457924 3.927671 2.192039 4.767376 2.168995 3.450161 1.092940 6.477735 7.272377 8.337129 5.021294 2.511172 4.333446 0.000000 2.976662 3.712871 9.472025 8.974406 2.113112 8.567708 4.510010 5.748135 4.817976 3.282364 7.131782 6.960885 6.210333 1.106153 2.156025 3.278560 5.900345 4.230596 7.920068 6.737760 0.000000 3.771241 2.356456 9.021150 8.962968 2.080211 8.315668 4.028773 4.952691 4.842606 2.533292 6.830114 6.313225 6.227602 1.103117 2.144130 2.705832 4.794757 4.642146 7.126490 6.993113 1.797478 0.000000 2.964494 3.234664 7.264481 6.677319 1.021547 6.308518 2.626479 3.967480 2.636462 2.098531 4.923928 4.953085 3.961874 2.144730 2.852478 4.068098 4.454933 2.146369 5.977286 4.500239 2.492918 2.994503 0.000000 2.932906 5.076919 10.775739 10.819137 4.473650 10.167431 6.300905 6.988436 7.059284 5.110705 8.785005 8.225009 8.289652 3.564764 2.144334 1.093132 6.724829 6.909652 8.901468 9.009816 4.183591 3.794621 4.819328 0.000000 3.795514 3.776109 10.250235 10.466575 3.852525 9.704352 5.575674 6.177846 6.557788 4.188698 8.256085 7.535439 7.854887 2.829961 2.112339 1.095607 5.753168 6.506135 8.174661 8.688011 3.599289 2.508641 4.556662 1.875769 0.000000 1.1136041 0.1704680 0.1575804 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 35873 LenC2= 5997 LenP2D= 19716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.03D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1180.16801774339 -1179.50588993941 0.662127803980 -1178.14947700691 1.356412932496 -1180.37433264962 -2.224855642714 -1180.56462025386 -0.190287604234 -1180.58752008505 -0.022899831191 -1180.59959784546 -0.012077760409 -1180.60168482482 -0.002086979358 -1180.60290088276 -0.001216057942 -1180.60302040436 -0.000119521600 -1180.60308279508 -0.000062390720 -1180.60310223861 -0.000019443536 -1180.60310565877 -0.000003420158 -1180.60304053299 0.000065125781 -1180.60304075416 -0.000000221173 -1180.60304062671 0.000000127450 -1180.60304082468 -0.000000197971 -1180.60304087151 -0.000000046826 -1180.60304087695 -0.000000005440 -1180.60304087730 -0.000000000347 -1180.60304087736 -0.000000000064 -1180.60304087736 -0.000000000004 -1180.60304088 22 1.177079582144e+03 -4.983179286971e+03 1.522135189559e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82715069e+00 4.69378409e-01 7.37305692e-02 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 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.004826978 0.035885689 -0.027481383 0.020494339 -0.063219245 0.026929677 -0.036644925 -0.058316460 -0.067957755 -0.046238749 0.069889117 0.048285100 0.005952811 -0.004910819 0.004800834 0.068760100 -0.009460982 0.016421317 0.014733343 -0.001784374 0.000768395 0.000482472 -0.007907206 -0.003884866 0.001674163 0.006425454 0.004340340 -0.014607406 0.060453510 -0.023063906 0.007835599 -0.000753621 0.002425732 -0.008199282 -0.007354138 -0.009858932 -0.010879642 0.009369890 0.005174745 0.001148951 -0.000973054 0.018052190 -0.002657344 -0.012912525 0.025692400 0.015404308 -0.022606599 -0.007565299 0.000817679 -0.000302431 0.000062902 0.001054076 0.000894888 0.001058516 -0.000248602 0.001991813 0.001369827 -0.000180553 -0.001734043 -0.001548749 -0.001820497 -0.004025936 -0.004162209 -0.006090991 0.008229256 -0.009588579 -0.004974069 0.002354540 -0.001235731 0.001726148 0.003941859 -0.008174381 -0.002714951 -0.003174581 0.009139812 0.069889117 0.022747655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1180.62886067092 -1180.63011660475 -0.001255933827 -1180.63003336472 0.000083240028 -1180.63013309987 -0.000099735152 -1180.63013399598 -0.000000896114 -1180.63016434369 -0.000030347711 -1180.63016300328 0.000001340412 -1180.63016450317 -0.000001499883 -1180.63016457717 -0.000000074009 -1180.63016469013 -0.000000112959 -1180.63016469677 -0.000000006632 -1180.63016469724 -0.000000000474 -1180.63016469730 -0.000000000063 -1180.63016469731 -0.000000000007 -1180.63016470 14 1.176051200505e+03 -4.944685057120e+03 1.503599400036e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -100.718330 -18.810560 -18.810371 -18.757789 -14.221049 -14.055612 -10.029342 -9.991038 -9.989254 -9.972292 -9.961588 -9.954821 -9.954075 -9.951148 -9.945317 -9.929241 -9.197304 -7.022623 -7.009648 -7.009282 -1.119848 -0.971885 -0.964674 -0.874982 -0.832697 -0.805066 -0.761169 -0.722527 -0.716131 -0.681895 -0.652126 -0.593858 -0.578348 -0.552750 -0.535351 -0.514453 -0.493428 -0.478639 -0.470586 -0.457029 -0.446533 -0.436443 -0.430919 -0.428469 -0.417275 -0.402460 -0.389362 -0.377558 -0.364056 -0.356141 -0.348110 -0.341390 -0.321540 -0.287460 -0.279962 -0.271929 -0.268983 -0.266337 -0.249321 -0.248125 -0.245683 -0.229699 -0.151375 -0.088300 -0.079087 -0.060042 -0.037354 -0.013107 0.032920 0.053582 0.071431 0.086477 0.090090 0.102279 0.107570 0.123707 0.128235 0.134523 0.141262 0.142695 0.153174 0.164165 0.176566 0.184856 0.197457 0.204330 0.217789 0.229456 0.233000 0.242769 0.249154 0.255588 0.284001 0.293919 0.297074 0.303489 0.310203 0.313981 0.319245 0.329613 0.335244 0.349299 0.354017 0.357727 0.361681 0.373204 0.377508 0.385645 0.393490 0.403548 0.418093 0.428171 0.449672 0.457741 0.465671 0.483717 0.492880 0.501066 0.525552 0.531184 0.536158 0.549688 0.582758 0.586196 0.601202 0.615517 0.634148 0.663836 0.664750 0.667412 0.680412 0.686260 0.696804 0.719258 0.726367 0.744394 0.777484 0.801135 0.810365 0.814342 0.846194 0.866829 0.883066 0.883183 0.901484 0.912533 0.931959 0.963894 1.002377 1.016908 1.026537 1.074692 1.080522 1.108686 1.148441 1.164308 1.179517 1.227551 1.232716 1.325580 1.360378 1.426876 1.442481 1.534710 1.670045 1.733131 5.864880 5.890907 5.895437 8.729470 22.224472 22.346087 22.468637 22.534747 22.545674 22.567080 22.615012 22.645888 22.681060 22.737188 31.331008 31.462967 41.438489 41.536774 41.544025 217.618970 137.016951 29.116730 29.116831 29.117637 22.046815 22.045590 15.956968 15.954768 15.957616 15.957631 15.953918 15.954510 15.954172 15.954113 15.954173 15.955474 21.398045 20.479712 20.497046 20.497284 2.498877 2.433944 2.819731 2.090131 1.583799 2.399638 1.844763 1.670770 2.182164 1.794141 1.833637 1.532409 1.886649 1.682554 1.379871 1.717835 2.106562 1.707814 1.702828 1.638775 1.512046 1.691392 1.396926 1.561087 1.219368 1.529057 1.627843 1.249104 1.867839 1.560341 1.540703 1.556135 1.789458 2.351606 2.179479 1.482380 1.421237 2.381766 1.882861 2.532873 1.941730 2.357496 2.389429 2.005381 1.452209 1.530031 2.573959 2.070558 1.755535 2.391297 1.899664 1.473503 1.772235 1.380409 1.338771 1.331052 1.625710 1.620537 1.662902 1.846841 1.527470 1.781377 1.621444 1.040275 1.816988 1.867267 1.463850 1.573955 2.132997 1.646688 1.658347 1.401516 1.434768 1.637597 1.491363 1.704314 1.481872 1.556219 2.065620 2.062547 1.627887 1.549852 1.775127 1.694478 2.048242 2.308284 1.757003 2.145119 1.693243 2.081623 2.104330 1.930567 2.181987 2.010117 1.688881 2.320894 2.444851 2.333595 2.275337 2.790533 2.865731 2.357210 2.838414 3.157554 2.411866 2.214953 2.172924 2.673169 2.692927 2.624947 2.810305 2.645479 2.565159 2.365323 2.773488 2.436554 2.581049 2.345070 2.793534 2.717057 2.562077 2.729075 2.882132 2.718774 2.713880 2.985130 2.906882 2.985695 2.923201 3.072963 2.952052 2.757738 2.864555 2.898144 2.999570 2.684052 2.634171 2.719015 3.015651 2.764235 3.986065 3.084232 3.522821 4.836847 5.157993 5.360785 16.518519 16.546693 16.551741 34.816286 57.411699 57.396538 57.410446 57.407175 57.402696 57.393326 57.389741 57.399092 57.398376 57.382742 80.066866 80.073884 105.851777 105.844581 105.838823 561.837868 1.176051200505D+03 PT1695.300S 2018-04-18T14:00:36.000+02:00 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 Cl O O O N N C C C C C C C C C C H H H H H H H H H -0.031461 -0.209437 -0.180490 -0.181996 -0.362676 0.040160 0.298976 -0.352474 -0.360541 0.130954 0.348143 -0.350456 -0.347318 -0.450937 0.146738 -0.579563 0.266392 0.266882 0.287632 0.286912 0.252803 0.265222 0.323847 0.244994 0.247695 0.00000 -14.05561 -10.02934 -9.99104 -9.98925 -9.97229 -9.96159 -9.95482 -9.95407 -9.95115 -9.94532 -9.92924 -9.19730 -7.02262 -7.00965 -7.00928 -1.11985 -0.97189 -0.96467 -0.87498 -0.83270 -0.80507 -0.76117 -0.72253 -0.71613 -0.68189 -0.65213 -0.59386 -0.57835 -0.55275 -0.53535 -0.51445 -0.49343 -0.47864 -0.47059 -0.45703 -0.44653 -0.43644 -0.43092 -0.42847 -0.41727 -0.40246 -0.38936 -0.37756 -0.36406 -0.35614 -0.34811 -0.34139 -0.32154 -0.28746 -0.27996 -0.27193 -0.26898 -0.26634 -0.24932 -0.24812 -0.24568 -0.22970 -0.15138 -0.08830 -0.07909 -0.06004 -0.03735 -0.01311 0.03292 0.05358 0.07143 0.08648 0.09009 0.10228 0.10757 0.12371 0.12823 0.13452 0.14126 0.14269 0.15317 0.16417 0.17657 0.18486 0.19746 0.20433 0.21779 0.22946 0.23300 0.24277 0.24915 0.25559 0.28400 0.29392 0.29707 0.30349 0.31020 0.31398 0.31925 0.32961 0.33524 0.34930 0.35402 0.35773 0.36168 0.37320 0.37751 0.38565 0.39349 0.40355 0.41809 0.42817 0.44967 0.45774 0.46567 0.48372 0.49288 0.50107 0.52555 0.53118 0.53616 0.54969 0.58276 0.58620 0.60120 0.61552 0.63415 0.66384 0.66475 0.66741 0.68041 0.68626 0.69680 0.71926 0.72637 0.74439 0.77748 0.80113 0.81037 0.81434 0.84619 0.86683 0.88307 0.88318 0.90148 0.91253 0.93196 0.96389 1.00238 1.01691 1.02654 1.07469 1.08052 1.10869 1.14844 1.16431 1.17952 1.22755 1.23272 1.32558 1.36038 1.42688 1.44248 1.53471 1.67004 1.73313 5.86488 5.89091 5.89544 8.72947 22.22447 22.34609 22.46864 22.53475 22.54567 22.56708 22.61501 22.64589 22.68106 22.73719 31.33101 31.46297 41.43849 41.53677 41.54403 217.61897 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 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 -100.71833 -18.81056 -18.81037 -18.75779 -14.22105 -14.05561 -10.02934 -9.99104 -9.98925 -9.97229 -9.96159 -9.95482 -9.95407 -9.95115 -9.94532 -9.92924 -9.19730 -7.02262 -7.00965 -7.00928 -1.11985 -0.97189 -0.96467 -0.87498 -0.83270 -0.80507 -0.76117 -0.72253 -0.71613 -0.68189 -0.65213 -0.59386 -0.57835 -0.55275 -0.53535 -0.51445 -0.49343 -0.47864 -0.47059 -0.45703 -0.44653 -0.43644 -0.43092 -0.42847 -0.41727 -0.40246 -0.38936 -0.37756 -0.36406 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 0.74383 1.22402 0.97441 1.01117 1.08355 0.94237 1.80214 1.78449 1.80083 0.22778 0.22884 0.22769 0.91065 0.68949 0.89633 0.97821 0.62498 0.93498 1.13253 0.85919 0.97280 0.86499 1.28213 1.05607 1.03613 0.43143 0.24790 0.38800 1.13277 0.85881 0.99233 0.93111 1.22388 1.05334 1.00662 0.37452 0.29141 0.33512 1.13277 0.85882 0.99204 0.93058 1.29130 0.93061 1.06249 0.41212 0.22621 0.36597 1.15917 0.83115 0.82479 0.71271 0.95291 0.98478 1.16921 0.13090 0.14050 0.46826 1.15967 0.83046 0.89544 0.64525 1.00291 0.94567 0.95892 0.18390 0.08115 0.26909 1.17440 0.81389 0.75910 0.47697 0.89768 0.90478 0.78888 -0.04336 -0.20755 0.13675 1.17440 0.81400 0.75502 0.57998 0.91068 0.93142 0.76550 0.04917 0.15870 0.18998 1.17437 0.81403 0.75009 0.57254 0.91642 0.90288 0.79571 0.09482 0.08650 0.22381 1.17452 0.81402 0.79087 0.23257 0.90015 0.84781 0.74518 0.07969 0.04770 0.17690 1.17442 0.81399 0.77167 0.35767 0.77507 0.94067 0.85006 -0.05351 -0.16960 0.14958 1.17438 0.81403 0.75556 0.57069 0.93157 0.90601 0.77692 0.10942 0.11042 0.20544 1.17438 0.81404 0.75544 0.56123 0.91713 0.92584 0.77147 0.10243 0.15378 0.18881 1.17426 0.81425 0.73066 0.67726 0.76618 0.99525 0.89830 0.03810 0.24174 0.10972 1.17466 0.81395 0.76948 0.47063 0.86721 0.74501 0.86849 0.16068 -0.07089 0.03389 1.17441 0.81425 0.75404 0.59123 0.81906 0.92079 0.88452 0.20784 0.16367 0.22846 0.50746 0.20630 0.51495 0.24873 0.50578 0.20296 0.50592 0.20432 0.50878 0.23292 0.50189 0.23096 0.49236 0.18739 0.50680 0.24225 0.50603 0.25052 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 Cl O O O N N C C C C C C C C C C H H H H H H H H H -0.085789 -0.271168 -0.199900 -0.202911 -0.374387 0.027547 0.298469 -0.328845 -0.331168 0.190593 0.389969 -0.354437 -0.364553 -0.445713 0.166885 -0.558268 0.286249 0.236324 0.291260 0.289754 0.258296 0.267153 0.320245 0.250944 0.243450 0.00000 1.86585893e+00 3.72898329e-01 3.98416491e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7425 0.9478 1.0127 4.9412 -119.8540 -101.6539 -98.4174 1.6329 -2.1634 6.4928 -13.2122 4.9878 8.2244 1.6329 -2.1634 6.4928 100.9217 -44.5896 8.1179 -49.4223 -67.2047 21.1840 -27.7525 -12.8913 0.9068 12.1007 -7738.1179 -932.4655 -384.1185 -326.7124 -140.0473 -193.4391 70.5163 38.6221 40.4246 -1403.1739 -1164.5302 -220.0623 43.0927 17.3083 -77.6375 0 -1180.6301647 5.956E-9 9.041E-5 -9.8229607,3.7083357,6.114625,1.2140464,-1.6084285,4.8272071 C01 [X(C10H9Cl1N2O3)] 1.8658589 0.3728983 0.3984165 @ 0.000012454 -0.000100705 0.000016851 0.000005306 -0.000119212 -0.000052816 0.000054032 -0.000019517 -0.000012014 0.000054545 0.000007400 0.000001961 0.000047581 -0.000041139 -0.000056300 -0.000248033 0.000021389 -0.000004824 -0.000039542 -0.000056114 -0.000048392 -0.000034017 0.000047159 0.000013438 0.000141482 -0.000103536 0.000002483 0.000031646 0.000241265 0.000137464 0.000404011 0.000002638 0.000089378 -0.000111381 -0.000048171 -0.000044599 -0.000253664 0.000054733 -0.000046317 0.000027510 -0.000028065 0.000119150 -0.000067249 0.000243112 -0.000089403 0.000104712 -0.000107973 -0.000050386 0.000021700 0.000001454 -0.000008191 -0.000005254 0.000040985 -0.000018789 0.000013046 0.000010972 0.000005941 0.000015099 -0.000016562 0.000007427 -0.000042896 0.000002872 -0.000011315 -0.000012289 -0.000044773 -0.000047147 -0.000052105 -0.000033408 0.000025523 -0.000024945 0.000021380 0.000024318 -0.000041752 0.000023816 0.000046559 231.57159999999988 AuxInfo=1/0/N:16,8,9,12,13,14,15,7,11,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25ClO1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s3s4;;s7;s7;s2s5s7;s6;s8s11;s9s11;s5;s1s14;s15;s8;s9;s12;s13;s14;s14;s5;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000297477 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H9ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.57159999999988 0 1 AuxInfo=1/0/N:16,8,9,12,13,14,15,7,11,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25ClO1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s3s4;;s7;s7;s2s5s7;s6;s8s11;s9s11;s5;s1s14;s15;s8;s9;s12;s13;s14;s14;s5;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12440.inp" -scrdir="/scratch/" chk=000297477-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 000297477 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000415 0.000097 0.093882 0.034101 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.559055e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1084.4043290193 186 432 186 62 62 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 25 25 25 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 0 231.57159999999988 AuxInfo=1/0/N:16,8,9,12,13,14,15,7,11,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25ClO1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s3s4;;s7;s7;s2s5s7;s6;s8s11;s9s11;s5;s1s14;s15;s8;s9;s12;s13;s14;s14;s5;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.085524 0.000000 9.715416 7.019762 0.000000 9.176499 7.373771 2.281232 0.000000 3.239739 2.328500 7.426282 7.099644 0.000000 8.832280 6.513148 1.290325 1.291065 6.579101 0.000000 5.286163 2.427858 5.026834 5.025379 2.464179 4.290914 0.000000 6.386049 2.856149 4.182794 4.803897 3.710314 3.781154 1.418881 0.000000 5.460609 3.698343 4.804268 4.179781 2.947731 3.780498 1.420276 2.453099 0.000000 4.420079 1.270646 6.490878 6.518140 1.387927 5.799719 1.510495 2.499357 2.580204 0.000000 7.518496 5.058970 2.381033 2.381696 5.121743 1.486369 2.804554 2.422720 2.423896 4.313523 0.000000 7.429059 4.252762 2.777364 3.653915 4.894855 2.498369 2.454804 1.406291 2.836617 3.807851 1.412326 0.000000 6.648334 4.863059 3.650387 2.772575 4.342650 2.494702 2.455789 2.835220 1.407920 3.862528 1.411363 2.471369 0.000000 2.800676 2.830169 8.847581 8.571386 1.472201 8.037751 3.843838 4.960259 4.411726 2.489595 6.571369 6.239569 5.811461 0.000000 1.851159 3.705007 9.493321 9.285460 2.490180 8.733593 4.685472 5.664606 5.282009 3.434849 7.301174 6.918914 6.610054 1.514396 0.000000 2.775345 4.107281 10.163519 10.199204 3.574318 9.532147 5.488781 6.233288 6.296049 4.190620 8.103844 7.530789 7.586481 2.574513 1.346884 0.000000 6.596157 2.507774 4.863183 5.786164 3.983287 4.677718 2.162405 1.094086 3.433104 2.650679 3.427213 2.183380 3.928752 5.004636 5.623796 5.972242 0.000000 4.970315 4.043418 5.765820 4.823018 2.686729 4.650943 2.193489 3.451922 1.095449 2.830317 3.412132 3.931339 2.158553 4.051689 4.979989 6.142912 4.342743 0.000000 8.336925 4.932043 2.432819 3.976076 5.858127 2.694754 3.456623 2.190718 3.929142 4.689532 2.170204 1.092924 3.450280 7.141120 7.757269 8.245174 2.551061 5.023642 0.000000 7.091808 5.837221 3.969538 2.424183 5.038172 2.688623 3.457923 3.927671 2.192039 4.767375 2.168995 3.450161 1.092940 6.477734 7.272377 8.337129 5.021293 2.511171 4.333446 0.000000 2.976662 3.712871 9.472025 8.974406 2.113112 8.567708 4.510011 5.748136 4.817976 3.282364 7.131782 6.960885 6.210333 1.106153 2.156024 3.278561 5.900345 4.230596 7.920068 6.737760 0.000000 3.771241 2.356456 9.021151 8.962968 2.080211 8.315668 4.028773 4.952691 4.842606 2.533292 6.830114 6.313226 6.227602 1.103116 2.144130 2.705833 4.794758 4.642146 7.126491 6.993113 1.797478 0.000000 2.964493 3.234664 7.264482 6.677319 1.021547 6.308518 2.626480 3.967481 2.636462 2.098531 4.923928 4.953085 3.961874 2.144730 2.852478 4.068098 4.454933 2.146370 5.977286 4.500239 2.492919 2.994503 0.000000 2.932905 5.076919 10.775740 10.819137 4.473650 10.167431 6.300906 6.988436 7.059285 5.110706 8.785005 8.225009 8.289652 3.564764 2.144334 1.093132 6.724829 6.909652 8.901469 9.009816 4.183591 3.794621 4.819327 0.000000 3.795514 3.776109 10.250236 10.466575 3.852525 9.704352 5.575674 6.177847 6.557788 4.188699 8.256084 7.535439 7.854887 2.829961 2.112340 1.095608 5.753168 6.506135 8.174661 8.688010 3.599289 2.508641 4.556662 1.875769 0.000000 C10H9ClN2O3 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 0 231.57159999999988 AuxInfo=1/0/N:16,8,9,12,13,14,15,7,11,10,1,5,6,2,3,4/E:(2,3)(4,5)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,14.1,15.1,16.1/rA:25ClO1O1O1NNC3C3C3C3C3C3C3CC3C3HHHHHHHHH/rB:;;;;s3s4;;s7;s7;s2s5s7;s6;s8s11;s9s11;s5;s1s14;s15;s8;s9;s12;s13;s14;s14;s5;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1136043 0.1704680 0.1575804 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= 7021 NPrTT= 35873 LenC2= 5997 LenP2D= 19716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 6.03D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 177 177 177 177 177 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1180.18329648164 -1179.38686046869 0.796436012947 -1178.11895623084 1.267904237854 -1180.36926700983 -2.250310778988 -1180.58383320798 -0.214566198157 -1180.59985009746 -0.016016889472 -1180.61169219067 -0.011842093213 -1180.62767830080 -0.015986110131 -1180.62986787943 -0.002189578635 -1180.63005094531 -0.000183065876 -1180.63011523328 -0.000064287969 -1180.63013298939 -0.000017756114 -1180.63014099743 -0.000008008039 -1180.63014254540 -0.000001547965 -1180.63015790758 -0.000015362179 -1180.63015810367 -0.000000196092 -1180.63015797422 0.000000129446 -1180.63015814563 -0.000000171407 -1180.63015816316 -0.000000017528 -1180.63015816659 -0.000000003432 -1180.63015816686 -0.000000000272 -1180.63015816691 -0.000000000043 -1180.63015816690 0.000000000003 -1180.63015817 23 1.176051255312e+03 -4.944685422712e+03 1.503599680213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509286. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.86D-15 1.28D-09 XBig12= 4.60D+02 1.37D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.86D-15 1.28D-09 XBig12= 4.62D+02 5.32D+00. 75 vectors produced by pass 2 Test12= 9.86D-15 1.28D-09 XBig12= 1.25D+00 1.97D-01. 75 vectors produced by pass 3 Test12= 9.86D-15 1.28D-09 XBig12= 1.16D-03 3.41D-03. 63 vectors produced by pass 4 Test12= 9.86D-15 1.28D-09 XBig12= 1.55D-07 3.82D-05. 15 vectors produced by pass 5 Test12= 9.86D-15 1.28D-09 XBig12= 1.62D-11 7.13D-07. 2 vectors produced by pass 6 Test12= 9.86D-15 1.28D-09 XBig12= 4.68D-15 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.696 -17.334 145.513 -8.790 -22.140 87.742 345.950 -36.974 374.141 -32.200 -95.334 170.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1184.100S 2018-04-18T14:05:42.000+02:00 -100.71834 -18.81055 -18.81037 -18.75778 -14.22104 -14.05561 -10.02933 -9.99103 -9.98926 -9.97229 -9.96158 -9.95481 -9.95407 -9.95114 -9.94531 -9.92925 -9.19731 -7.02263 -7.00965 -7.00929 -1.11984 -0.97188 -0.96467 -0.87498 -0.83270 -0.80507 -0.76116 -0.72252 -0.71613 -0.68189 -0.65212 -0.59385 -0.57834 -0.55275 -0.53535 -0.51445 -0.49342 -0.47863 -0.47058 -0.45703 -0.44653 -0.43644 -0.43092 -0.42847 -0.41727 -0.40246 -0.38936 -0.37755 -0.36405 -0.35614 -0.34811 -0.34139 -0.32154 -0.28746 -0.27996 -0.27193 -0.26898 -0.26633 -0.24932 -0.24812 -0.24568 -0.22969 -0.15137 -0.08830 -0.07908 -0.06005 -0.03736 -0.01310 0.03293 0.05359 0.07144 0.08648 0.09010 0.10228 0.10757 0.12371 0.12824 0.13453 0.14128 0.14271 0.15318 0.16418 0.17658 0.18486 0.19747 0.20434 0.21779 0.22947 0.23301 0.24283 0.24916 0.25562 0.28401 0.29394 0.29707 0.30349 0.31023 0.31400 0.31923 0.32962 0.33527 0.34929 0.35408 0.35772 0.36169 0.37321 0.37750 0.38564 0.39347 0.40354 0.41811 0.42821 0.44967 0.45777 0.46567 0.48375 0.49289 0.50107 0.52555 0.53118 0.53616 0.54970 0.58274 0.58620 0.60121 0.61552 0.63411 0.66384 0.66475 0.66740 0.68042 0.68626 0.69680 0.71926 0.72640 0.74439 0.77748 0.80114 0.81037 0.81434 0.84619 0.86684 0.88307 0.88318 0.90149 0.91253 0.93197 0.96391 1.00240 1.01691 1.02654 1.07472 1.08053 1.10869 1.14844 1.16431 1.17953 1.22759 1.23272 1.32559 1.36038 1.42688 1.44250 1.53472 1.67005 1.73313 5.86486 5.89092 5.89544 8.72946 22.22448 22.34609 22.46864 22.53475 22.54568 22.56708 22.61502 22.64589 22.68106 22.73719 31.33102 31.46297 41.43849 41.53678 41.54403 217.61896 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 Cl O O O N N C C C C C C C C C C H H H H H H H H H -0.085760 -0.271216 -0.199917 -0.202924 -0.374412 0.027546 0.298642 -0.328788 -0.331292 0.190622 0.390078 -0.354574 -0.364500 -0.445691 0.166820 -0.558258 0.286210 0.236301 0.291274 0.289741 0.258298 0.267137 0.320252 0.250949 0.243460 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 Cl O O O N N C C C C C C C C C C -0.085760 -0.271216 -0.199917 -0.202924 -0.054159 0.027546 0.298642 -0.042577 -0.094991 0.190622 0.390078 -0.063300 -0.074759 0.079744 0.166820 -0.063849 0.00000 -1.88306844e+00 -1.87099209e-01 4.46072067e-01 2.09696250e+02 -1.73335320e+01 1.45513038e+02 -8.79024985e+00 -2.21398899e+01 8.77424152e+01 -7.9978 -3.5027 0.0011 0.0014 0.0022 4.3764 17.9928 30.0282 42.2899 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.6712 30.0184 42.2867 49.5629 67.9400 87.8554 113.8586 196.8745 219.9643 257.3026 269.8155 308.5929 361.5048 368.1456 408.2482 420.0218 459.1901 489.7433 516.7601 545.2881 570.5980 608.3737 624.3501 660.2088 678.2331 688.1798 698.2829 765.1331 771.3789 812.3752 850.3457 883.7125 912.3849 934.6104 970.0907 987.1728 1003.8432 1009.7218 1036.2877 1091.8402 1110.9072 1130.2436 1153.1437 1182.4879 1219.4582 1244.3252 1269.7090 1297.0589 1343.4710 1365.4336 1401.9658 1408.4396 1409.0881 1434.6405 1469.1061 1494.7004 1577.8274 1605.9931 1609.9460 1668.4486 3004.8567 3086.5014 3114.0515 3142.6075 3166.6395 3184.5969 3188.1694 3227.1599 3552.8038 5.6108 11.3125 4.8227 9.5771 6.3224 8.4124 5.5161 6.8732 7.0355 7.1029 8.4816 5.4067 2.7461 2.5100 2.8624 5.5097 4.9857 7.6146 5.3963 2.2631 2.3340 2.7103 6.2936 5.1645 5.0695 2.1685 1.6035 4.8656 5.9447 4.7972 1.3249 1.6099 2.1342 1.3322 2.4324 1.3685 2.2955 1.5923 3.5280 3.2188 1.3021 3.0560 2.4458 1.3727 5.7853 1.3052 2.0034 1.2856 1.2638 7.0513 11.4074 1.1613 3.6986 1.1423 2.0267 2.0916 8.1052 7.1625 6.8486 6.2791 1.0628 1.0991 1.0636 1.0902 1.0897 1.0947 1.0965 1.1150 1.0775 0.0010 0.0060 0.0051 0.0139 0.0172 0.0383 0.0421 0.1570 0.2006 0.2771 0.3638 0.3034 0.2114 0.2004 0.2811 0.5727 0.6194 1.0761 0.8490 0.3965 0.4477 0.5910 1.4455 1.3263 1.3740 0.6051 0.4607 1.6783 2.0841 1.8653 0.5644 0.7408 1.0467 0.6856 1.3487 0.7857 1.3629 0.9565 2.2322 2.2608 0.9468 2.3001 1.9162 1.1309 5.0688 1.1907 1.9029 1.2743 1.3439 7.7457 13.2103 1.3573 4.3268 1.3852 2.5772 2.7532 11.8887 10.8843 10.4586 10.2984 5.6542 6.1688 6.0767 6.3435 6.4383 6.5409 6.5667 6.8416 8.0131 1.2991 0.3039 1.5845 4.1615 0.3589 10.6460 5.1489 1.4153 3.3619 3.0546 1.0461 6.1362 0.5629 9.7742 0.3834 7.0877 7.6290 5.3555 7.4531 51.8713 71.2821 49.8446 3.2948 3.5472 2.6574 35.3008 22.8154 4.0387 35.6806 8.8717 9.1468 47.0475 7.7426 80.1811 8.1529 2.2001 7.3842 0.2282 2.1203 18.6635 23.1261 89.7510 39.8639 31.8480 341.8980 4.5140 125.6096 4.8625 6.9010 87.6375 1.5345 6.7949 50.0786 37.1208 85.8501 222.7600 92.8951 32.8477 16.3665 40.9395 28.8587 4.5370 0.6404 9.2608 1.2357 1.3378 1.3981 1.7809 22.7413 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.02 -0.07 0.15 0.06 0.08 0.05 0.06 0.05 0.16 -0.06 -0.11 -0.15 -0.01 0.08 -0.10 0.00 -0.02 0.00 0.02 0.04 -0.01 0.07 0.10 0.14 -0.05 -0.05 -0.16 0.02 0.06 -0.01 0.01 0.00 0.00 0.07 0.09 0.15 -0.05 -0.07 -0.16 -0.01 0.10 -0.10 -0.03 -0.03 -0.05 -0.05 -0.13 -0.13 0.12 0.16 0.25 -0.09 -0.12 -0.27 0.11 0.14 0.26 -0.10 -0.14 -0.27 0.00 0.21 -0.04 0.01 0.12 -0.22 -0.04 0.07 -0.11 -0.07 -0.23 -0.08 -0.07 -0.11 -0.25 0.32 -0.05 -0.06 -0.02 0.13 0.19 -0.15 -0.17 -0.22 -0.15 -0.11 -0.10 -0.03 0.11 0.10 -0.13 -0.10 -0.11 -0.03 0.11 0.15 -0.04 0.06 0.09 -0.05 0.11 0.17 -0.03 0.13 0.16 -0.09 -0.02 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