Gaussian 09 GINC-KIMIK2025 CBGUSER 000227273 EM64L-G09RevD.01 8-Jan-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 193.54349999999994 0 1 AuxInfo=1/0/N:8,9,11,13,6,12,7,10,1,5,4,2,3/E:(1,2)/CRV:6.3,8.3,11.1,13.1/rA:27ClOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s3s7;s5;s4s5;s1s12;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26997.inp" -scrdir="/scratch/" chk=000227273.chk nprocshared=4 mem=7500MB #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 000227273 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 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 13 13 13 10 27 10 12 7 11 12 7 8 9 14 10 15 16 17 18 19 20 21 22 23 24 13 25 26 1.7748 1.3558 0.9809 1.2258 1.2336 1.4453 1.4667 1.4073 1.5437 1.5311 1.5318 1.097 1.5261 1.0975 1.0957 1.0939 1.0953 1.0951 1.0954 1.0942 1.0906 1.0944 1.0939 1.5155 1.0927 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 7 11 7 7 7 8 8 9 5 5 5 6 6 10 6 6 6 16 16 17 6 6 6 19 19 20 2 2 3 5 5 5 22 22 23 4 4 5 1 1 1 12 12 25 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 27 11 12 12 8 9 14 9 14 14 6 10 15 10 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 7 7 22 23 24 23 24 24 5 13 13 12 25 26 25 26 26 111.9245 115.6074 120.0096 124.3823 112.2254 113.2019 109.4347 110.2299 106.5953 104.6663 110.1953 110.8495 108.3145 114.3933 107.4812 105.2737 110.7176 112.2138 110.9566 106.8058 107.7075 108.2374 111.0053 110.9157 111.3502 107.9351 108.2933 107.1829 121.8039 114.5715 123.5767 113.9541 108.2965 108.6771 108.9203 108.7017 108.1449 122.5985 121.3705 116.031 110.8028 107.8273 107.7792 110.1708 110.0344 110.1724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 11 11 11 12 12 12 7 7 7 12 12 12 7 7 11 11 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 14 5 5 6 6 15 15 4 4 4 5 5 5 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 3 7 6 10 15 6 10 15 22 23 24 22 23 24 4 13 4 13 5 10 15 5 10 15 5 10 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 3 2 3 2 3 1 25 26 1 25 26 0.8293 178.3974 -62.082 65.5782 -179.3982 118.1904 -114.1494 0.8742 3.5319 -117.8407 124.9006 -176.7539 61.8735 -55.3852 -0.2937 179.715 -179.9961 0.0127 -50.8993 -176.5756 66.9323 -176.4595 57.8643 -58.6279 67.2225 -58.4538 -174.9459 -177.4899 63.2777 -57.947 -50.3219 -169.5543 69.221 62.7192 -56.5133 -177.7379 58.6271 178.6187 -62.1093 -67.9964 51.9952 171.2671 177.7305 -62.2779 56.994 145.7862 -36.6945 -88.8808 88.6385 28.8779 -153.6028 1.2335 120.473 -117.859 -178.7751 -59.5356 62.1324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 162 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5673 LenP2D= 19087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.85D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00205 0.00272 0.00345 0.00440 0.00584 0.00918 0.01216 0.01704 0.02241 0.03656 0.03841 0.04242 0.04619 0.04901 0.05156 0.05272 0.05408 0.05456 0.05603 0.05623 0.06754 0.06930 0.07114 0.07301 0.07862 0.15065 0.15189 0.15573 0.15940 0.15982 0.16005 0.16017 0.16033 0.16063 0.16104 0.16252 0.16413 0.16873 0.17336 0.17756 0.20433 0.22712 0.23447 0.24904 0.25319 0.25354 0.26734 0.27385 0.28957 0.29406 0.29911 0.30891 0.31739 0.32993 0.34058 0.34152 0.34187 0.34207 0.34246 0.34255 0.34332 0.34434 0.34460 0.34504 0.34564 0.35185 0.35446 0.36582 0.41609 0.48614 0.50936 0.51340 0.86408 0.91470 RFO step: Lambda=-4.02999055D-08. 1 2 3 0.00149316 0.00000104 0.00000000 0.00000068 0.00000014 0.00000014 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 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 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 3.51063 2.63329 1.88468 2.37086 2.38455 2.81305 2.79464 2.64638 2.94876 2.91989 2.92461 2.09628 2.89563 2.08488 2.08822 2.08780 2.08925 2.09015 2.08764 2.08881 2.08112 2.08439 2.09412 2.91215 2.08338 2.08043 1.91474 2.07688 2.04826 2.15359 1.92481 1.92090 1.88884 1.93516 1.90719 1.88588 1.97682 1.90361 1.84465 1.93473 1.91076 1.88940 1.92380 1.95582 1.93505 1.88296 1.88606 1.87772 1.93568 1.92134 1.95791 1.88275 1.88790 1.87563 2.13025 1.95053 2.20240 1.89889 1.93818 1.95585 1.87026 1.89974 1.89863 2.14427 2.14938 1.98944 1.95235 1.85416 1.85548 1.93384 1.95361 1.91013 0.00851 -3.13798 -1.02088 1.14256 -3.11271 2.02296 -2.09679 -0.06888 -0.42700 -2.48133 1.67452 2.81860 0.76427 -1.36306 0.03837 -3.11815 3.07754 -0.07898 -0.98138 -3.12772 1.07227 -3.12189 1.01495 -1.06824 1.10399 -1.04234 -3.12554 3.12880 1.03155 -1.06677 -1.02226 -3.11951 1.06536 1.05459 -1.04266 -3.14098 1.03734 3.11965 -1.07586 -1.09707 0.98524 3.07292 3.09647 -1.10440 0.98327 1.98345 -1.16329 -2.11164 1.02481 -0.01565 3.12079 -0.16707 1.89831 -2.24742 2.98950 -1.22831 0.90914 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00019 -0.00013 0.00002 0.00010 0.00005 -0.00013 -0.00002 -0.00002 0.00019 -0.00003 0.00008 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00007 -0.00001 0.00002 0.00004 0.00003 0.00000 0.00001 0.00007 -0.00009 -0.00006 0.00004 -0.00019 -0.00004 -0.00003 0.00009 0.00013 0.00014 0.00016 0.00004 -0.00028 -0.00001 -0.00003 -0.00002 0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00011 0.00000 0.00009 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00003 -0.00007 -0.00011 0.00008 0.00001 0.00009 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00013 0.00004 -0.00018 0.00011 -0.00005 0.00006 -0.00024 -0.00045 -0.00061 -0.00054 -0.00125 -0.00140 -0.00134 -0.00062 -0.00053 -0.00050 0.00023 0.00032 0.00034 0.00028 0.00032 -0.00054 -0.00051 0.00046 0.00036 0.00058 0.00059 0.00050 0.00072 0.00057 0.00048 0.00070 0.00072 0.00075 0.00075 0.00049 0.00052 0.00051 0.00069 0.00072 0.00071 0.00026 0.00022 0.00030 0.00036 0.00032 0.00040 0.00018 0.00014 0.00022 0.00003 -0.00029 0.00012 -0.00020 -0.00008 -0.00040 -0.00016 -0.00014 -0.00026 -0.00020 -0.00017 -0.00030 0.00008 0.00003 -0.00002 -0.00003 0.00001 -0.00007 0.00003 -0.00005 0.00010 -0.00001 -0.00004 -0.00004 -0.00009 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00007 0.00000 0.00000 0.00001 0.00000 -0.00005 0.00001 -0.00006 0.00009 -0.00009 -0.00010 0.00013 -0.00009 -0.00001 0.00000 0.00007 -0.00020 0.00021 0.00011 -0.00006 -0.00014 0.00009 0.00006 0.00000 -0.00001 -0.00007 -0.00001 0.00003 -0.00002 0.00003 0.00005 0.00004 -0.00002 -0.00008 -0.00007 0.00000 0.00006 0.00000 0.00004 -0.00008 -0.00005 0.00003 0.00007 -0.00003 -0.00005 0.00008 0.00010 -0.00003 -0.00009 -0.00006 0.00007 0.00001 -0.00009 -0.00034 0.00012 0.00007 0.00034 -0.00055 -0.00060 -0.00034 -0.00026 -0.00022 -0.00028 0.00044 0.00048 0.00043 0.00017 0.00028 -0.00053 -0.00042 -0.00023 -0.00032 -0.00031 -0.00024 -0.00033 -0.00033 -0.00035 -0.00044 -0.00043 0.00014 0.00019 0.00016 0.00023 0.00028 0.00026 0.00031 0.00036 0.00034 0.00029 0.00035 0.00030 0.00033 0.00039 0.00034 0.00030 0.00035 0.00030 0.00182 0.00156 0.00168 0.00142 0.00153 0.00127 0.00005 0.00003 0.00004 -0.00006 -0.00008 -0.00007 -0.00010 -0.00009 0.00001 0.00007 0.00006 -0.00019 0.00001 -0.00006 0.00030 -0.00003 0.00003 -0.00003 -0.00006 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00005 0.00003 -0.00004 0.00002 0.00001 0.00000 -0.00014 -0.00006 -0.00006 -0.00013 -0.00003 0.00009 0.00020 -0.00006 0.00036 0.00014 -0.00034 -0.00015 0.00007 0.00004 0.00002 -0.00004 -0.00009 0.00004 0.00004 -0.00013 0.00003 0.00014 0.00006 -0.00004 -0.00007 -0.00007 0.00003 0.00003 -0.00007 -0.00007 0.00000 -0.00004 0.00011 0.00007 -0.00002 -0.00006 0.00008 0.00007 0.00009 -0.00005 -0.00024 0.00018 -0.00005 -0.00003 -0.00058 -0.00033 -0.00054 -0.00021 -0.00180 -0.00200 -0.00168 -0.00088 -0.00075 -0.00078 0.00067 0.00080 0.00077 0.00045 0.00060 -0.00107 -0.00093 0.00022 0.00005 0.00027 0.00035 0.00017 0.00039 0.00022 0.00004 0.00027 0.00086 0.00094 0.00091 0.00072 0.00080 0.00077 0.00100 0.00108 0.00105 0.00055 0.00057 0.00060 0.00069 0.00071 0.00073 0.00047 0.00049 0.00052 0.00184 0.00126 0.00180 0.00122 0.00145 0.00087 -0.00011 -0.00011 -0.00022 -0.00026 -0.00025 -0.00036 3.51053 2.63320 1.88469 2.37093 2.38461 2.81285 2.79465 2.64632 2.94906 2.91986 2.92464 2.09624 2.89556 2.08485 2.08822 2.08780 2.08923 2.09014 2.08762 2.08881 2.08112 2.08438 2.09413 2.91220 2.08341 2.08039 1.91476 2.07689 2.04827 2.15345 1.92475 1.92083 1.88871 1.93512 1.90728 1.88607 1.97676 1.90397 1.84480 1.93439 1.91061 1.88947 1.92384 1.95584 1.93501 1.88287 1.88610 1.87776 1.93555 1.92138 1.95805 1.88282 1.88786 1.87556 2.13018 1.95056 2.20243 1.89882 1.93811 1.95584 1.87022 1.89985 1.89870 2.14425 2.14931 1.98953 1.95242 1.85425 1.85543 1.93360 1.95379 1.91008 0.00848 -3.13857 -1.02121 1.14202 -3.11292 2.02116 -2.09879 -0.07055 -0.42788 -2.48208 1.67374 2.81928 0.76508 -1.36229 0.03882 -3.11755 3.07647 -0.07990 -0.98115 -3.12767 1.07254 -3.12155 1.01512 -1.06785 1.10421 -1.04230 -3.12527 3.12966 1.03249 -1.06586 -1.02154 -3.11871 1.06613 1.05559 -1.04158 -3.13993 1.03789 3.12022 -1.07526 -1.09638 0.98595 3.07365 3.09695 -1.10391 0.98379 1.98529 -1.16203 -2.10984 1.02603 -0.01420 3.12166 -0.16718 1.89820 -2.24764 2.98924 -1.22857 0.90878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000010 0.007658 0.001493 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.259020e-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 1 2 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 11 11 11 12 13 13 13 10 27 10 12 7 11 12 7 8 9 14 10 15 16 17 18 19 20 21 22 23 24 13 25 26 1.8577 1.3935 0.9973 1.2546 1.2619 1.4886 1.4789 1.4004 1.5604 1.5451 1.5476 1.1093 1.5323 1.1033 1.105 1.1048 1.1056 1.1061 1.1047 1.1054 1.1013 1.103 1.1082 1.541 1.1025 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 7 7 11 7 7 7 8 8 9 5 5 5 6 6 10 6 6 6 16 16 17 6 6 6 19 19 20 2 2 3 5 5 5 22 22 23 4 4 5 1 1 1 12 12 25 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 27 11 12 12 8 9 14 9 14 14 6 10 15 10 15 15 16 17 18 17 18 18 19 20 21 20 21 21 3 7 7 22 23 24 23 24 24 5 13 13 12 25 26 25 26 26 109.7064 118.9963 117.3569 123.3919 110.2834 110.0592 108.2228 110.8764 109.274 108.0528 113.2632 109.0687 105.6909 110.8518 109.4786 108.2549 110.2258 112.0603 110.8701 107.8857 108.0634 107.5855 110.9061 110.0848 112.1799 107.8738 108.1689 107.4654 122.0541 111.757 126.1882 108.7981 111.0496 112.0617 107.1577 108.8473 108.7834 122.8574 123.1501 113.9866 111.8612 106.2354 106.3114 110.8008 111.9335 109.4422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 27 27 11 11 11 12 12 12 7 7 7 12 12 12 7 7 11 11 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 14 5 5 6 6 15 15 4 4 4 5 5 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 10 10 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 3 7 6 10 15 6 10 15 22 23 24 22 23 24 4 13 4 13 5 10 15 5 10 15 5 10 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 2 3 2 3 2 3 1 25 26 1 25 0.4876 -179.7932 -58.4921 65.4637 -178.3454 115.9069 -120.1373 -3.9464 -24.4653 -142.1697 95.9432 161.494 43.7896 -78.0975 2.1983 -178.6566 176.33 -4.525 -56.2289 -179.2049 61.4367 -178.8713 58.1526 -61.2058 63.2541 -59.7219 -179.0804 179.2669 59.1036 -61.1212 -58.5711 -178.7345 61.0407 60.4234 -59.74 -179.9647 59.4352 178.7428 -61.6422 -62.8573 56.4502 176.0653 177.4149 -63.2776 56.3374 113.6432 -66.6516 -120.9878 58.7174 -0.8969 178.8083 -9.5724 108.7651 -128.7678 171.2855 -70.3771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.54349999999994 AuxInfo=1/0/N:8,9,11,13,6,12,7,10,1,5,4,2,3/E:(1,2)/CRV:6.3,8.3,11.1,13.1/rA:27ClOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s3s7;s5;s4s5;s1s12;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.900453 0.000000 6.404344 2.256742 0.000000 2.853242 4.383165 4.567908 0.000000 4.022856 3.589096 2.836416 2.317870 0.000000 6.143295 3.296717 3.320577 3.883040 2.452022 0.000000 5.179466 2.426553 2.429195 2.802760 1.445297 1.543717 0.000000 5.767080 4.647350 4.660789 3.814715 2.880573 1.531125 2.552547 0.000000 7.429972 3.207486 3.964957 4.892891 3.825777 1.531813 2.567636 2.512531 0.000000 6.083786 1.355845 1.225849 3.823171 2.447029 2.580312 1.526108 3.931080 3.089766 0.000000 4.667878 4.352834 2.830498 3.670372 1.466696 2.979469 2.464236 3.444987 4.420424 3.016681 0.000000 2.712463 4.396431 3.973508 1.233555 1.407266 3.527832 2.470586 3.528410 4.808985 3.491348 2.542196 0.000000 1.774825 5.742026 4.903128 2.401027 2.479762 4.740193 3.826595 4.547274 6.146344 4.714934 2.904580 1.515539 0.000000 6.609513 3.730347 3.165590 4.643258 2.760523 1.097008 2.171045 2.123022 2.097809 2.818510 2.709889 4.037879 5.034660 0.000000 5.039248 2.452516 3.212036 2.308594 2.071314 2.146044 1.097522 2.820833 2.771022 2.101432 3.386322 2.500323 4.006591 3.055166 0.000000 6.740263 5.384434 5.424419 4.882694 3.911416 2.175261 3.504528 1.095663 2.688851 4.746326 4.263357 4.604445 5.534808 2.479893 3.792337 0.000000 5.134906 5.197908 4.796113 3.688266 2.612195 2.192613 2.856595 1.093945 3.475227 4.260743 2.925346 3.144609 3.849333 2.460627 3.273226 1.757922 0.000000 5.496892 4.756544 5.156860 3.378056 3.178501 2.177996 2.796582 1.095305 2.843240 4.246417 4.092298 3.445144 4.565935 3.049759 2.625451 1.769238 1.773803 0.000000 7.361930 3.228832 4.493083 4.658542 4.131592 2.179025 2.821639 2.833658 1.095054 3.421241 5.016810 4.854366 6.288600 3.031283 2.577764 3.100518 3.867110 2.729344 0.000000 8.160404 4.258263 4.854947 5.740913 4.624173 2.178183 3.517003 2.704552 1.095429 4.101843 5.046974 5.612332 6.861274 2.450664 3.765643 2.416832 3.683834 3.137878 1.771408 0.000000 7.987168 2.709757 3.533270 5.430406 4.190027 2.182710 2.853463 3.470846 1.094221 2.793258 4.650436 5.293898 6.632160 2.421066 3.170013 3.677763 4.324448 3.865734 1.774449 1.762241 0.000000 5.742723 4.143728 2.476128 4.471048 2.153920 2.700235 2.553590 3.460972 3.981117 2.822003 1.090569 3.459185 3.987467 2.083685 3.627028 4.098707 3.145291 4.288827 4.761219 4.518383 4.058150 0.000000 4.579411 4.652203 2.856159 3.996250 2.087250 3.951963 3.157841 4.506031 5.318413 3.336515 1.094361 2.841913 2.871513 3.679361 3.999949 5.353827 3.969814 5.072999 5.876477 6.019002 5.413439 1.777903 0.000000 4.513288 5.331817 3.908136 3.974225 2.091764 3.399847 3.206240 3.403787 4.912314 4.023715 1.093927 2.806497 2.788149 3.097075 4.031576 4.111501 2.590994 4.087460 5.514064 5.374357 5.310681 1.775125 1.771987 0.000000 2.351891 5.785516 4.636796 3.111350 2.763238 5.177556 4.135246 5.239766 6.586563 4.702279 2.837281 2.152407 1.092681 5.320809 4.461045 6.226539 4.554035 5.389817 6.819752 7.351358 6.918045 3.897335 2.393946 2.892103 0.000000 2.351247 6.311196 5.340089 3.095944 2.779695 4.733228 4.149074 4.295041 6.212667 5.190348 2.871988 2.150702 1.092702 4.906704 4.459769 5.158079 3.406171 4.437286 6.455607 6.779849 6.788297 3.905411 3.036517 2.347625 1.792045 0.000000 7.593751 0.980943 2.371862 5.210160 4.332726 4.122336 3.291426 5.541776 3.953728 1.947762 4.912311 5.167612 6.421532 4.388923 3.411208 6.236977 6.061846 5.714869 4.047999 4.938684 3.250037 4.614100 5.061136 5.950388 6.327707 7.027528 0.000000 1.1088809 0.3735722 0.3407742 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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 -100.69095 -18.82614 -18.77556 -18.74094 -14.04149 -10.04846 -10.00924 -9.96067 -9.95747 -9.93582 -9.92153 -9.88926 -9.88853 -9.17118 -6.99745 -6.98258 -6.98243 -1.05196 -0.97461 -0.96279 -0.87760 -0.79768 -0.75244 -0.68948 -0.66374 -0.64000 -0.62407 -0.59030 -0.53220 -0.50492 -0.48707 -0.46102 -0.44821 -0.44605 -0.43097 -0.42783 -0.40461 -0.38776 -0.38346 -0.38074 -0.36752 -0.35937 -0.35217 -0.34613 -0.34130 -0.33701 -0.32014 -0.30643 -0.29513 -0.29152 -0.25382 -0.25308 -0.24606 -0.21612 -0.21187 -0.06052 -0.02713 0.00034 0.02849 0.05962 0.07491 0.08805 0.09731 0.10312 0.11368 0.12250 0.12277 0.13013 0.13594 0.15521 0.15911 0.16662 0.17974 0.18574 0.19025 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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 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S 0.74382 1.22404 0.97404 1.01137 1.08750 0.91784 1.78887 1.80349 1.79594 0.22838 0.22741 0.22777 0.74806 0.93147 0.83849 0.66511 0.96628 0.79093 1.13228 0.85942 0.95198 0.86921 1.15240 1.14257 1.18291 0.37115 0.34364 0.38164 1.13247 0.85922 0.97326 0.83954 1.13478 1.15486 1.11414 0.39702 0.32693 0.28489 1.13248 0.85921 0.97297 0.84784 1.31611 1.02801 1.05364 0.43182 0.37241 0.20987 1.15915 0.83112 0.81416 0.69923 0.94575 1.19546 0.95138 0.07009 0.45748 0.03884 1.17431 0.81411 0.72850 0.52895 0.87210 0.84412 0.91011 0.02131 0.03683 0.10657 1.17424 0.81405 0.73087 0.58977 0.80897 0.87497 0.96057 -0.02133 0.03903 0.19197 1.17421 0.81428 0.72581 0.69243 0.91293 0.87835 0.93384 0.18437 0.15254 0.24077 1.17421 0.81427 0.72465 0.69444 0.88166 0.92786 0.91709 0.15620 0.21126 0.20206 1.17460 0.81385 0.81123 0.21912 0.77594 0.88555 0.79600 0.15299 0.14533 0.07461 1.17420 0.81434 0.73610 0.69224 0.98012 0.95651 0.77230 0.21906 0.20286 0.08053 1.17448 0.81420 0.79093 0.17769 0.87944 0.75605 0.87223 0.03271 0.14717 0.06404 1.17422 0.81408 0.72241 0.83243 0.80941 0.98228 0.89695 0.09635 0.26310 0.13777 0.52319 0.27620 0.50624 0.19271 0.51394 0.26516 0.51670 0.26151 0.51255 0.25364 0.51334 0.26345 0.51411 0.26959 0.51653 0.25860 0.51200 0.23119 0.51543 0.23888 0.51879 0.26806 0.50991 0.21296 0.51015 0.21755 0.47640 0.14040 3.4157 0.4251 3.4230 4.8543 -89.2058 -81.9199 -88.5557 -0.3121 -11.2800 5.1149 -2.6453 4.6406 -1.9952 -0.3121 -11.2800 5.1149 143.2490 -21.3453 12.9903 38.1842 -20.6268 13.0322 27.7706 -3.8281 -13.7559 12.3161 -3093.1970 -821.2308 -513.3614 -98.5010 -65.7259 -59.4963 41.7674 -29.6723 -2.9132 -573.0721 -586.1371 -222.4602 35.9764 -46.6908 -10.8751 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 0 193.54349999999994 AuxInfo=1/0/N:8,9,11,13,6,12,7,10,1,5,4,2,3/E:(1,2)/CRV:6.3,8.3,11.1,13.1/rA:27ClOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s3s7;s5;s4s5;s1s12;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.674151 0.000000 7.011336 2.317647 0.000000 3.006554 4.035545 4.900594 0.000000 4.101524 3.397330 3.080548 2.338991 0.000000 6.210613 3.539328 3.101402 3.881249 2.546700 0.000000 5.279341 2.423355 2.488399 2.781832 1.488601 1.560419 0.000000 5.751083 4.789656 4.547806 3.770993 2.995175 1.545139 2.548337 0.000000 7.488058 3.563738 3.549522 4.844272 3.890647 1.547636 2.546901 2.546946 0.000000 6.285683 1.393477 1.254604 3.859184 2.460544 2.546572 1.532299 3.908803 2.986476 0.000000 4.683375 4.291643 3.113750 3.696507 1.478858 3.122895 2.556806 3.611328 4.560590 3.088291 0.000000 2.821004 4.070368 4.322190 1.261850 1.400404 3.565670 2.468398 3.564260 4.816216 3.519144 2.535301 0.000000 1.857747 5.386044 5.315488 2.468560 2.467907 4.808311 3.847267 4.640356 6.194350 4.752256 2.847961 1.541043 0.000000 6.649179 4.001849 2.849846 4.633998 2.812428 1.109301 2.179002 2.179348 2.165588 2.766790 2.826484 4.050809 5.069553 0.000000 5.081405 2.407135 3.331940 2.211892 2.078815 2.190946 1.103272 2.794984 2.790336 2.150408 3.437619 2.438571 3.971067 3.091964 0.000000 6.689138 5.639488 5.215945 4.852628 4.011477 2.188416 3.513422 1.105040 2.783226 4.725524 4.402078 4.636859 5.612505 2.521747 3.807935 0.000000 4.992938 5.220371 4.787926 3.545432 2.665797 2.211422 2.811897 1.104817 3.522517 4.232259 3.073041 3.090875 3.870610 2.544753 3.162997 1.786515 0.000000 5.566947 4.829177 5.098480 3.387928 3.349395 2.197024 2.810534 1.105582 2.813227 4.232190 4.295389 3.557690 4.748764 3.104982 2.604023 1.789149 1.783539 0.000000 7.393693 3.541029 4.179818 4.576638 4.183530 2.200047 2.795341 2.829408 1.106062 3.344749 5.136041 4.838190 6.312631 3.095715 2.583735 3.175297 3.849474 2.645299 0.000000 8.224524 4.643756 4.387743 5.716252 4.719944 2.188578 3.511175 2.764732 1.104729 4.002503 5.219556 5.652442 6.951906 2.522135 3.794497 2.542182 3.786485 3.124045 1.787136 0.000000 8.059674 3.135723 3.005623 5.370570 4.228447 2.215537 2.832242 3.522551 1.105353 2.660137 4.781056 5.281160 6.653185 2.508648 3.189420 3.789194 4.392589 3.847771 1.790986 1.781915 0.000000 5.732791 3.989189 2.302638 4.438890 2.109372 3.024250 2.615494 3.898879 4.268028 2.667973 1.101281 3.398393 3.890150 2.465767 3.659301 4.570692 3.608564 4.685525 4.996368 4.904774 4.267010 0.000000 4.406117 4.786101 3.670005 4.004529 2.139027 4.190202 3.408028 4.637031 5.595923 3.730004 1.103013 2.772924 2.575495 3.908995 4.167879 5.454621 4.001561 5.237402 6.118579 6.301060 5.745521 1.773740 0.000000 4.818855 5.190741 3.946370 4.145665 2.155489 3.238413 3.142290 3.338339 4.754792 3.935105 1.108160 3.005517 3.114829 2.829217 3.991340 3.953343 2.590783 4.148217 5.387784 5.215282 5.142876 1.797033 1.797723 0.000000 2.410795 5.393864 5.226994 3.123579 2.841266 5.361383 4.236333 5.450196 6.717478 4.813239 2.966415 2.190192 1.102479 5.510637 4.450886 6.435326 4.733159 5.632078 6.891442 7.541433 7.018962 3.878552 2.322013 3.465324 0.000000 2.410823 5.991804 5.557423 3.239118 2.726277 4.800417 4.147943 4.467352 6.291641 5.144558 2.661202 2.203238 1.100916 4.895824 4.457160 5.305629 3.524966 4.751513 6.542628 6.913657 6.813942 3.757277 2.445440 2.544372 1.798742 0.000000 7.455827 0.997331 2.398865 4.948732 4.177157 4.309906 3.295302 5.662866 4.213366 1.968172 4.865844 4.911578 6.121952 4.609232 3.397711 6.455999 6.093631 5.772382 4.275434 5.234972 3.561652 4.402448 5.262268 5.818523 5.990115 6.727879 0.000000 1.0900686 0.3620336 0.3336416 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 30204 LenC2= 5664 LenP2D= 18997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.89D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1052.54726477960 -1052.42912173002 0.118143049586 -1052.76443847012 -0.335316740103 -1052.75861895724 0.005819512884 -1052.85986540765 -0.101246450417 -1052.90094887583 -0.041083468181 -1052.90110853683 -0.000159660992 -1052.90161783727 -0.000509300445 -1052.90163022873 -0.000012391463 -1052.90175655662 -0.000126327885 -1052.90175676442 -0.000000207803 -1052.90175693483 -0.000000170411 -1052.90175705831 -0.000000123480 -1052.90175711997 -0.000000061662 -1052.90175712313 -0.000000003158 -1052.90175712321 -0.000000000077 -1052.90175712321 0.000000000002 -1052.90175712323 -0.000000000025 -1052.90175712 18 1.049640779475e+03 -4.400778362004e+03 1.337613914726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 983040000 MDV= 886866146 LenX= 886866146 LenY= 886838149 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34385664e+00 1.67250387e-01 1.34669386e+00 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 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029601463 0.001279741 -0.016848927 0.005061515 0.011771762 -0.029060990 0.000626544 -0.030948967 0.034131931 0.005730680 0.006263979 -0.041655029 -0.007006191 -0.005165685 0.002476922 0.015894702 0.008438296 0.007149086 0.004285709 0.006242629 -0.024363420 -0.004534149 0.000152934 -0.002621679 0.001397612 -0.003277466 -0.004283399 -0.005596690 0.023621097 0.001949769 -0.022828248 -0.001211525 0.002107091 0.017708438 -0.004907316 0.028351166 0.016145236 -0.001774205 0.017612374 -0.000275692 -0.004562935 0.008966619 -0.004871691 0.003399607 -0.004812730 0.004913098 0.003573107 0.001464791 -0.006284859 -0.001113328 0.002665612 -0.003225448 0.001666502 -0.006057704 0.000195079 0.000562932 -0.007201521 0.001278548 0.005205609 0.002742911 0.004801084 -0.005198579 -0.001589156 0.003023612 -0.001292727 -0.003651286 0.001327777 -0.006935305 0.007863939 -0.003380724 0.006206670 0.008687642 0.000149734 -0.004010973 0.005990234 -0.000298393 0.002567790 0.007110271 0.005364179 -0.010553644 0.002875485 0.041655029 0.011684818 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1052.91819804386 -1052.91821196675 -0.000013922898 -1052.91821175916 0.000000207591 -1052.91821201639 -0.000000257229 -1052.91821203653 -0.000000020138 -1052.91821203865 -0.000000002117 -1052.91821203881 -0.000000000166 -1052.91821203881 0.000000000000 -1052.91821203881 0.000000000007 -1052.91821204 9 1.048849675020e+03 -4.372947376508e+03 1.324186690336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 983040000 MDV= 886866146 LenX= 886866146 LenY= 886838149 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= 13861 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 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 -100.691785 -18.827696 -18.784494 -18.744973 -14.052767 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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 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 26 H 1S 2S 27 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|26 H 1S|2S|27 H 1S|2S 0.74384 1.22402 0.97427 1.01161 1.08829 0.92207 1.78785 1.80237 1.79696 0.22879 0.22772 0.22801 0.73069 0.91462 0.84729 0.68429 0.95661 0.84135 1.13239 0.85932 0.95833 0.88809 1.20024 1.09806 1.14092 0.43485 0.31910 0.36201 1.13254 0.85915 0.97611 0.85324 1.07098 1.18877 1.11601 0.36142 0.39219 0.29162 1.13254 0.85916 0.97562 0.86222 1.31316 1.02866 1.03167 0.44131 0.37638 0.22122 1.15922 0.83108 0.81812 0.70986 0.93842 1.17925 0.94759 0.09574 0.44832 0.04397 1.17435 0.81416 0.72605 0.55840 0.85995 0.83898 0.90691 0.01704 0.04111 0.12063 1.17432 0.81402 0.73121 0.61390 0.78833 0.86519 0.95681 -0.02792 0.03622 0.17189 1.17425 0.81431 0.72452 0.70092 0.90386 0.87609 0.92708 0.18085 0.15919 0.23369 1.17424 0.81430 0.72300 0.71036 0.87718 0.92370 0.90750 0.15533 0.22265 0.19625 1.17471 0.81382 0.81135 0.26563 0.77205 0.84792 0.79287 0.16651 0.14292 0.05590 1.17422 0.81439 0.73065 0.72653 0.98463 0.94822 0.76505 0.23397 0.21129 0.07847 1.17454 0.81422 0.79130 0.20604 0.87174 0.74981 0.86066 0.00692 0.15520 0.05002 1.17436 0.81409 0.72138 0.85491 0.78055 0.96097 0.88263 0.11209 0.24143 0.17717 0.51633 0.26347 0.50208 0.19786 0.51009 0.27145 0.51189 0.27416 0.50851 0.26198 0.50899 0.27065 0.50988 0.27130 0.51206 0.25762 0.50493 0.20455 0.51342 0.24911 0.51073 0.25678 0.50522 0.21347 0.50838 0.21282 0.47194 0.14892 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 Cl O O O N C C C C C C C C H H H H H H H H H H H H H H -0.010646 -0.393314 -0.242022 -0.241937 -0.171562 -0.057577 -0.123982 -0.694753 -0.704514 0.156320 -0.667417 0.319563 -0.719580 0.220197 0.300062 0.218462 0.213946 0.229516 0.220356 0.218825 0.230319 0.290521 0.237472 0.232485 0.281306 0.278806 0.379148 0.00000 1.07513970e+00 -1.03693702e-01 1.37864938e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7327 -0.2636 3.5042 4.4516 -93.2776 -79.3352 -89.2698 2.6889 -13.7966 3.9253 -5.9834 7.9590 -1.9756 2.6889 -13.7966 3.9253 127.0115 -43.6805 12.7822 36.9381 -19.3695 4.0122 23.4875 -6.7552 -11.5648 14.1888 -3217.5487 -791.5282 -537.2455 -29.1527 -107.2350 -46.7951 42.0501 -60.5309 -0.2350 -597.3173 -607.0448 -226.4083 38.6974 -52.5852 -1.6173 0 -1052.918212 3.202E-9 1.836E-5 -4.4485085,5.9173324,-1.4688238,1.9991213,-10.2574299,2.9183457 C01 [X(C8H14Cl1N1O3)] 1.0751397 -0.1036937 1.3786494 @ -0.000004907 0.000004596 0.000014635 0.000004877 0.000000334 0.000012329 0.000018134 -0.000000783 0.000008932 0.000002157 0.000020044 -0.000009845 0.000019556 -0.000016104 -0.000053017 0.000030526 0.000037035 0.000017508 -0.000052903 -0.000065561 -0.000014316 0.000004119 -0.000009422 -0.000013995 -0.000005006 0.000004958 -0.000008807 -0.000031924 0.000019656 -0.000007349 0.000000520 0.000030524 0.000026482 0.000019985 -0.000041060 0.000052529 -0.000003234 0.000042923 0.000015744 -0.000013552 -0.000003389 -0.000014345 0.000006903 0.000003423 0.000006630 -0.000005929 0.000000655 -0.000006597 0.000006760 0.000007029 0.000002949 0.000002708 -0.000007816 -0.000001786 -0.000006181 -0.000006026 -0.000000540 0.000006922 -0.000015729 -0.000007761 0.000006737 0.000002654 -0.000009254 -0.000006159 -0.000009395 -0.000007096 0.000007081 -0.000000005 -0.000001597 -0.000002037 0.000011649 -0.000002820 0.000010774 -0.000002112 0.000002524 -0.000013968 -0.000008421 -0.000003566 -0.000001956 0.000000345 0.000002428 193.54349999999994 AuxInfo=1/0/N:8,9,11,13,6,12,7,10,1,5,4,2,3/E:(1,2)/CRV:6.3,8.3,11.1,13.1/rA:27ClOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s3s7;s5;s4s5;s1s12;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000227273 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C8H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.54349999999994 0 1 AuxInfo=1/0/N:8,9,11,13,6,12,7,10,1,5,4,2,3/E:(1,2)/CRV:6.3,8.3,11.1,13.1/rA:27ClOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s3s7;s5;s4s5;s1s12;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27878.inp" -scrdir="/scratch/" chk=000227273-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 000227273 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 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000182 0.000036 0.020234 0.004707 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.942511e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.9928595388 166 380 166 55 55 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 27 27 27 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 0 193.54349999999994 AuxInfo=1/0/N:8,9,11,13,6,12,7,10,1,5,4,2,3/E:(1,2)/CRV:6.3,8.3,11.1,13.1/rA:27ClOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s3s7;s5;s4s5;s1s12;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.674150 0.000000 7.011335 2.317647 0.000000 3.006553 4.035545 4.900594 0.000000 4.101523 3.397330 3.080548 2.338990 0.000000 6.210613 3.539328 3.101402 3.881250 2.546700 0.000000 5.279340 2.423355 2.488398 2.781832 1.488601 1.560419 0.000000 5.751083 4.789656 4.547806 3.770993 2.995175 1.545139 2.548336 0.000000 7.488057 3.563738 3.549521 4.844272 3.890646 1.547635 2.546900 2.546946 0.000000 6.285682 1.393477 1.254604 3.859184 2.460544 2.546572 1.532299 3.908803 2.986475 0.000000 4.683374 4.291643 3.113750 3.696506 1.478858 3.122895 2.556806 3.611328 4.560589 3.088291 0.000000 2.821004 4.070367 4.322189 1.261850 1.400403 3.565670 2.468397 3.564260 4.816216 3.519144 2.535300 0.000000 1.857747 5.386044 5.315487 2.468560 2.467907 4.808311 3.847267 4.640357 6.194350 4.752257 2.847961 1.541043 0.000000 6.649178 4.001849 2.849846 4.633998 2.812428 1.109301 2.179002 2.179348 2.165587 2.766790 2.826483 4.050808 5.069553 0.000000 5.081404 2.407135 3.331940 2.211893 2.078815 2.190946 1.103272 2.794983 2.790335 2.150408 3.437618 2.438571 3.971068 3.091963 0.000000 6.689138 5.639488 5.215946 4.852628 4.011477 2.188416 3.513422 1.105040 2.783226 4.725524 4.402078 4.636859 5.612506 2.521747 3.807934 0.000000 4.992938 5.220371 4.787925 3.545431 2.665796 2.211421 2.811897 1.104816 3.522516 4.232259 3.073040 3.090875 3.870611 2.544752 3.162997 1.786515 0.000000 5.566947 4.829176 5.098480 3.387928 3.349395 2.197024 2.810535 1.105582 2.813227 4.232190 4.295389 3.557690 4.748764 3.104982 2.604023 1.789150 1.783539 0.000000 7.393693 3.541029 4.179818 4.576638 4.183530 2.200047 2.795342 2.829408 1.106062 3.344749 5.136041 4.838191 6.312632 3.095715 2.583735 3.175297 3.849474 2.645299 0.000000 8.224524 4.643756 4.387743 5.716253 4.719944 2.188578 3.511175 2.764732 1.104730 4.002502 5.219556 5.652442 6.951906 2.522135 3.794497 2.542182 3.786485 3.124045 1.787136 0.000000 8.059673 3.135722 3.005623 5.370569 4.228447 2.215537 2.832242 3.522550 1.105353 2.660137 4.781056 5.281160 6.653185 2.508648 3.189419 3.789194 4.392588 3.847771 1.790986 1.781915 0.000000 5.732790 3.989189 2.302639 4.438890 2.109372 3.024250 2.615494 3.898879 4.268027 2.667974 1.101281 3.398393 3.890150 2.465766 3.659301 4.570693 3.608564 4.685525 4.996368 4.904774 4.267010 0.000000 4.406117 4.786101 3.670005 4.004528 2.139028 4.190202 3.408028 4.637031 5.595923 3.730005 1.103013 2.772923 2.575495 3.908995 4.167879 5.454622 4.001561 5.237402 6.118579 6.301060 5.745521 1.773741 0.000000 4.818855 5.190740 3.946370 4.145664 2.155489 3.238413 3.142289 3.338338 4.754791 3.935105 1.108160 3.005516 3.114829 2.829217 3.991340 3.953343 2.590783 4.148218 5.387784 5.215282 5.142875 1.797032 1.797722 0.000000 2.410794 5.393865 5.226995 3.123579 2.841267 5.361384 4.236333 5.450196 6.717478 4.813239 2.966415 2.190192 1.102478 5.510638 4.450886 6.435327 4.733159 5.632078 6.891443 7.541433 7.018962 3.878552 2.322013 3.465325 0.000000 2.410823 5.991804 5.557424 3.239117 2.726277 4.800417 4.147943 4.467352 6.291640 5.144559 2.661202 2.203238 1.100915 4.895824 4.457160 5.305629 3.524966 4.751513 6.542628 6.913657 6.813942 3.757277 2.445440 2.544373 1.798743 0.000000 7.455826 0.997331 2.398864 4.948733 4.177158 4.309906 3.295302 5.662866 4.213366 1.968172 4.865844 4.911578 6.121952 4.609232 3.397711 6.455999 6.093631 5.772382 4.275435 5.234972 3.561652 4.402448 5.262269 5.818523 5.990116 6.727879 0.000000 C8H14ClNO3 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 0 193.54349999999994 AuxInfo=1/0/N:8,9,11,13,6,12,7,10,1,5,4,2,3/E:(1,2)/CRV:6.3,8.3,11.1,13.1/rA:27ClOO1O1NCCCCC3CC3CHHHHHHHHHHHHHH/rB:;;;;;s5s6;s6;s6;s2s3s7;s5;s4s5;s1s12;s6;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s13;s13;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0900688 0.3620336 0.3336417 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= 6105 NPrTT= 30204 LenC2= 5664 LenP2D= 18997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 2.89D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1052.57052320759 -1052.36783504234 0.202688165246 -1052.76365622492 -0.395821182574 -1052.80157782000 -0.037921595080 -1052.90942065261 -0.107842832611 -1052.91727726237 -0.007856609765 -1052.91773325262 -0.000455990241 -1052.91802820599 -0.000294953373 -1052.91804340346 -0.000015197470 -1052.91821941463 -0.000176011175 -1052.91821946600 -0.000000051364 -1052.91821968725 -0.000000221254 -1052.91821980448 -0.000000117233 -1052.91821987057 -0.000000066081 -1052.91821987163 -0.000000001065 -1052.91821987172 -0.000000000095 -1052.91821987175 -0.000000000023 -1052.91821987175 0.000000000002 -1052.91821987 18 1.048849710896e+03 -4.372947684390e+03 1.324186894084e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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=98407241. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.27D-15 1.19D-09 XBig12= 1.51D+02 5.11D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.27D-15 1.19D-09 XBig12= 3.43D+01 9.66D-01. 81 vectors produced by pass 2 Test12= 7.27D-15 1.19D-09 XBig12= 1.15D-01 3.90D-02. 81 vectors produced by pass 3 Test12= 7.27D-15 1.19D-09 XBig12= 9.11D-05 1.58D-03. 50 vectors produced by pass 4 Test12= 7.27D-15 1.19D-09 XBig12= 1.25D-08 9.46D-06. 4 vectors produced by pass 5 Test12= 7.27D-15 1.19D-09 XBig12= 1.36D-12 1.50D-07. 1 vectors produced by pass 6 Test12= 7.27D-15 1.19D-09 XBig12= 4.55D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 379 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.454 -5.076 95.192 5.796 -1.686 104.343 196.306 -16.017 142.317 34.528 -12.060 221.802 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1248.800S Mon Jan 8 02:08:03 2018 -100.69178 -18.82769 -18.78449 -18.74497 -14.05276 -10.05316 -10.01567 -9.97116 -9.96225 -9.94542 -9.92509 -9.89531 -9.89329 -9.17037 -6.99694 -6.98198 -6.98188 -1.03454 -0.96224 -0.95318 -0.87262 -0.77879 -0.74970 -0.68608 -0.66626 -0.63878 -0.62332 -0.58081 -0.52944 -0.50272 -0.48300 -0.45600 -0.44944 -0.44212 -0.43010 -0.42047 -0.39721 -0.38942 -0.38568 -0.37046 -0.36683 -0.36019 -0.35093 -0.34643 -0.34341 -0.33681 -0.31469 -0.30855 -0.30011 -0.29184 -0.25533 -0.25439 -0.25205 -0.21802 -0.21627 -0.07421 -0.04158 -0.02253 0.02495 0.05510 0.07035 0.08100 0.09568 0.10304 0.10471 0.10719 0.11787 0.12399 0.12599 0.14137 0.15441 0.16340 0.16821 0.17163 0.18032 0.18734 0.19490 0.20353 0.21191 0.21460 0.23872 0.24302 0.25018 0.26271 0.27339 0.28416 0.29332 0.29860 0.30982 0.31570 0.32881 0.34434 0.35629 0.38233 0.38547 0.39459 0.40505 0.43086 0.44100 0.46398 0.46915 0.47154 0.48708 0.49037 0.51930 0.53520 0.55530 0.59472 0.60736 0.61707 0.64161 0.66982 0.68541 0.69948 0.71655 0.72409 0.73928 0.79034 0.80598 0.81052 0.83872 0.86005 0.87216 0.88733 0.90666 0.92066 0.96009 0.96720 0.99559 1.02475 1.02836 1.04836 1.06703 1.08689 1.09612 1.11195 1.12456 1.14774 1.16150 1.18056 1.19903 1.22826 1.27861 1.33584 1.36258 1.47387 1.63210 1.68624 1.72723 5.89929 5.91217 5.92131 8.70395 22.36573 22.40947 22.52251 22.54295 22.57040 22.61887 22.64217 22.65333 31.49027 41.44296 41.52877 41.55258 217.58414 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 Cl O O O N C C C C C C C C H H H H H H H H H H H H H H -0.010673 -0.393314 -0.242042 -0.241956 -0.171545 -0.057683 -0.123993 -0.694689 -0.704554 0.156393 -0.667462 0.319596 -0.719553 0.220226 0.300062 0.218446 0.213937 0.229505 0.220376 0.218835 0.230335 0.290532 0.237472 0.232496 0.281301 0.278806 0.379144 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N C C C C C C C C -0.010673 -0.014170 -0.242042 -0.241956 -0.171545 0.162543 0.176069 -0.032801 -0.035007 0.156393 0.093038 0.319596 -0.159447 0.00000 1.12640914e+00 -9.76301752e-02 1.33763610e+00 1.34454460e+02 -5.07618371e+00 9.51921008e+01 5.79556195e+00 -1.68604678e+00 1.04342962e+02 -0.0024 -0.0017 -0.0013 6.2088 8.1484 14.2310 29.1414 35.3186 58.3126 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.8949 35.0594 58.3047 69.8059 92.1144 119.6366 137.4919 156.5197 196.0607 200.7964 211.9664 236.1359 262.9032 295.5698 310.1234 331.6076 362.5864 401.7787 421.8210 522.8861 546.6719 585.1434 613.2708 640.7094 712.2508 752.9102 807.0563 840.4365 878.3863 921.9110 924.2143 946.8428 962.6775 984.8620 1056.3725 1090.3698 1110.8472 1133.1513 1145.2966 1160.0838 1174.2172 1201.6152 1242.3025 1254.1920 1299.1159 1313.0565 1327.7046 1355.1845 1381.6185 1383.3991 1400.6228 1424.8145 1447.9703 1465.6555 1469.1159 1481.8081 1485.7273 1487.7037 1500.6676 1612.6617 1643.4823 2966.3298 2978.2973 2982.9610 2984.7217 3036.0822 3060.8499 3062.9412 3073.3522 3077.9783 3080.5430 3083.7665 3104.1807 3112.7223 3489.6056 7.8827 6.0707 8.2033 2.5920 2.6633 5.3645 4.3321 2.1820 1.4947 1.1036 2.0083 1.6061 3.7113 5.2800 3.3174 3.4623 5.0237 2.5943 2.6387 3.3555 3.9714 4.1909 2.0028 2.5777 3.7419 6.8022 4.3234 2.5964 3.3511 1.6308 1.3398 1.8856 1.8334 2.6126 2.1800 1.8504 1.3289 2.4153 2.2402 1.0910 1.8331 3.2351 1.5948 1.5025 1.5912 1.4528 1.8283 1.5209 1.4093 1.5056 1.2067 1.0893 1.1655 1.0549 1.0444 1.0603 1.0743 1.0491 1.0467 9.9054 7.6466 1.0420 1.0355 1.0360 1.0830 1.0570 1.0852 1.0935 1.1001 1.1000 1.0987 1.0991 1.1001 1.1071 1.0638 0.0039 0.0044 0.0164 0.0074 0.0133 0.0452 0.0483 0.0315 0.0339 0.0262 0.0532 0.0528 0.1511 0.2718 0.1880 0.2243 0.3891 0.2467 0.2766 0.5405 0.6993 0.8454 0.4438 0.6235 1.1184 2.2719 1.6591 1.0805 1.5234 0.8166 0.6743 0.9960 1.0011 1.4931 1.4333 1.2962 0.9662 1.8273 1.7313 0.8651 1.4892 2.7521 1.4502 1.3925 1.5822 1.4758 1.8989 1.6457 1.5850 1.6976 1.3948 1.3030 1.4398 1.3352 1.3281 1.3717 1.3972 1.3681 1.3887 15.1779 12.1688 5.4018 5.4118 5.4312 5.6846 5.7408 5.9903 6.0446 6.1220 6.1399 6.1431 6.1580 6.2459 6.3199 7.6322 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