Gaussian 09 GINC-KIMIK2063 CBGUSER 000180238 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 251.02519999999987 0 1 AuxInfo=1/0/N:16,10,11,12,8,15,9,14,13,7,2,1,6,5,4,3/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:28ClClOO1N2N2CCC3CCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s7;s7;s7;s9;s1s5s9;s2s6s12;s3s4;s15;s8;s8;s10;s10;s10;s11;s11;s11;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28510.inp" -scrdir="/scratch/" chk=000180238.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000180238 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 15 16 16 16 13 14 8 15 15 6 13 14 8 9 10 11 17 18 12 13 19 20 21 22 23 24 14 25 16 26 27 28 1.7106 1.7068 1.4541 1.3825 1.2075 1.289 1.3751 1.3751 1.5524 1.5283 1.5376 1.5401 1.1068 1.1044 1.4038 1.4152 1.0955 1.1003 1.0965 1.0968 1.0983 1.0959 1.4024 1.0933 1.487 1.1028 1.1027 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 6 5 8 8 8 9 9 10 3 3 3 7 7 17 7 7 12 7 7 7 19 19 20 7 7 7 22 22 23 9 9 14 1 1 5 2 2 6 3 3 4 15 15 15 26 26 27 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 13 14 9 10 11 10 11 11 7 17 18 17 18 18 12 13 13 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 5 9 9 6 12 12 4 16 16 26 27 28 27 28 28 118.3558 121.4082 119.659 108.5851 108.8995 108.7305 111.5911 110.6284 108.3506 109.5848 110.032 102.2426 111.2663 113.3121 110.0331 121.421 123.4667 115.1037 111.8803 110.9674 112.3453 107.2643 108.344 105.7198 112.0394 111.5185 113.4079 106.4633 107.2226 105.7247 119.0646 121.3027 119.631 114.6135 122.6323 122.7538 117.7035 120.2888 122.0077 121.8291 108.4986 129.6715 112.5972 110.6383 111.0119 107.4077 107.9909 106.9538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 15 15 15 8 8 13 6 6 5 5 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 9 9 25 25 3 3 3 4 4 4 3 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 8 8 8 15 15 6 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 7 17 18 4 16 14 1 9 2 12 3 17 18 3 17 18 3 17 18 12 13 12 13 12 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 14 25 14 25 1 5 1 5 2 6 2 6 26 27 28 26 27 28 102.9387 -19.7099 -136.5961 -1.0247 178.6622 0.1778 -179.4999 0.2881 179.6783 -0.2737 56.9546 178.8668 -56.5232 -64.7451 57.1671 -178.223 177.3848 -60.703 63.907 -109.1046 69.775 10.9342 -170.1862 131.6487 -49.4717 -175.2539 -55.4924 62.6212 64.8924 -175.346 -57.2324 -57.1441 62.6175 -179.269 -144.9612 95.8121 -23.4058 -25.8023 -145.029 95.7531 96.8215 -22.4052 -141.6232 179.4767 -0.0519 0.5089 -179.0198 0.2041 -179.567 179.1483 -0.6228 179.9545 -0.0946 -0.5088 179.442 3.6349 -116.5655 124.8495 -176.7108 63.0888 -55.4961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7433 LenP2D= 24133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.13D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00135 0.00243 0.00351 0.00489 0.01208 0.01471 0.01845 0.02043 0.02060 0.02071 0.02204 0.02294 0.03715 0.04043 0.05169 0.05238 0.05343 0.05404 0.05566 0.05671 0.05720 0.06032 0.06285 0.06504 0.07207 0.11573 0.12958 0.13621 0.14802 0.15430 0.15514 0.15806 0.15871 0.16090 0.16111 0.16185 0.16392 0.16495 0.16969 0.18207 0.21971 0.22819 0.23433 0.24284 0.25034 0.25388 0.26481 0.27295 0.28608 0.28776 0.28857 0.30245 0.30967 0.31984 0.32991 0.33111 0.33368 0.33482 0.33644 0.33872 0.33935 0.34073 0.34167 0.34206 0.34516 0.34774 0.35045 0.36898 0.39118 0.41550 0.44125 0.46042 0.48464 0.53854 0.57050 0.60538 0.93641 RFO step: Lambda=-1.75973738D-09. 1 2 0.00037047 0.00000018 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.45651 3.42323 2.81043 2.66137 2.36242 2.61017 2.55391 2.55326 2.94160 2.91901 2.93251 2.95140 2.08761 2.07783 2.66849 2.71299 2.08798 2.08498 2.08616 2.08712 2.08819 2.08106 2.66925 2.05953 2.85617 2.08223 2.08845 2.07807 2.04950 2.09209 2.03267 1.93138 1.88734 1.88994 1.95043 1.92185 1.88102 1.92670 1.90314 1.83935 1.90620 1.95939 1.92773 2.10873 2.21142 1.96299 1.94716 1.90240 1.96156 1.88016 1.89936 1.86990 1.92131 1.90847 1.96872 1.88230 1.89067 1.89018 2.08445 2.11281 2.08593 1.94138 2.13585 2.20595 2.02249 2.07248 2.18821 2.15144 1.92057 2.21097 1.93513 1.90894 1.91648 1.87403 1.93041 1.89794 1.96627 -0.12788 -2.19746 -0.04208 3.07935 0.00292 -3.13811 -0.00004 3.13904 -0.00222 1.03509 3.12740 -1.01153 -1.10647 0.98584 3.13009 -3.14017 -1.04787 1.09639 -2.11103 1.04126 -0.00663 -3.13753 2.08331 -1.04759 -3.05114 -0.97707 1.09311 1.10214 -3.10697 -1.03679 -1.01166 1.06241 3.13259 3.13343 1.06854 -1.03578 -1.03592 -3.10082 1.07805 1.09564 -0.96925 -3.07357 -3.12831 0.01445 0.00400 -3.13643 -0.01730 3.12819 3.13424 -0.00346 3.14046 -0.00148 -0.00228 3.13897 0.72043 -1.34291 2.85888 -2.44219 1.77765 -0.30373 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00003 -0.00003 0.00000 0.00005 0.00002 -0.00008 -0.00002 -0.00003 -0.00003 0.00005 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 0.00000 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00107 -0.00114 -0.00102 -0.00113 -0.00119 -0.00108 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00001 -0.00002 0.00002 -0.00020 -0.00020 -0.00019 -0.00006 -0.00002 0.00001 0.00002 -0.00001 -0.00009 0.00001 0.00012 0.00011 0.00013 0.00010 0.00009 0.00011 0.00009 0.00008 0.00010 0.00007 0.00003 0.00010 0.00006 0.00009 0.00005 -0.00003 -0.00002 -0.00002 -0.00006 -0.00005 -0.00005 -0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00003 -0.00004 0.00000 0.00008 -0.00003 0.00006 -0.00005 0.00010 0.00008 0.00006 0.00015 0.00013 0.00011 0.00004 0.00001 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00005 0.00000 -0.00003 0.00005 0.00000 -0.00006 -0.00022 -0.00023 -0.00022 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00010 -0.00001 0.00017 0.00016 0.00019 0.00015 0.00014 0.00017 0.00013 0.00013 0.00016 0.00007 0.00000 0.00010 0.00004 0.00009 0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00002 0.00002 0.00003 -0.00002 0.00000 0.00003 0.00006 0.00000 0.00003 -0.00006 -0.00003 0.00008 -0.00002 0.00005 -0.00005 -0.00097 -0.00105 -0.00096 -0.00098 -0.00106 -0.00097 3.45655 3.42324 2.81045 2.66135 2.36242 2.61014 2.55391 2.55327 2.94159 2.91900 2.93250 2.95141 2.08761 2.07783 2.66850 2.71298 2.08798 2.08498 2.08616 2.08712 2.08819 2.08107 2.66925 2.05953 2.85617 2.08222 2.08844 2.07809 2.04950 2.09210 2.03268 1.93141 1.88736 1.88992 1.95043 1.92182 1.88103 1.92671 1.90312 1.83932 1.90620 1.95940 1.92774 2.10873 2.21143 1.96299 1.94716 1.90241 1.96157 1.88016 1.89935 1.86989 1.92131 1.90846 1.96872 1.88230 1.89067 1.89018 2.08445 2.11281 2.08593 1.94138 2.13585 2.20595 2.02250 2.07248 2.18820 2.15145 1.92061 2.21092 1.93518 1.90894 1.91645 1.87408 1.93041 1.89789 1.96604 -0.12811 -2.19768 -0.04209 3.07933 0.00294 -3.13807 -0.00004 3.13894 -0.00223 1.03526 3.12756 -1.01134 -1.10632 0.98598 3.13026 -3.14003 -1.04774 1.09654 -2.11096 1.04127 -0.00653 -3.13749 2.08340 -1.04756 -3.05115 -0.97706 1.09312 1.10210 -3.10700 -1.03682 -1.01167 1.06241 3.13260 3.13347 1.06858 -1.03573 -1.03588 -3.10078 1.07810 1.09566 -0.96923 -3.07354 -3.12833 0.01445 0.00403 -3.13637 -0.01730 3.12822 3.13418 -0.00348 3.14053 -0.00150 -0.00223 3.13893 0.71946 -1.34397 2.85792 -2.44316 1.77659 -0.30471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002472 0.000370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.640440e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 4 5 5 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 15 16 16 16 13 14 8 15 15 6 13 14 8 9 10 11 17 18 12 13 19 20 21 22 23 24 14 25 16 26 27 28 1.8291 1.8115 1.4872 1.4083 1.2501 1.3812 1.3515 1.3511 1.5566 1.5447 1.5518 1.5618 1.1047 1.0995 1.4121 1.4357 1.1049 1.1033 1.1039 1.1045 1.105 1.1013 1.4125 1.0899 1.5114 1.1019 1.1052 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 8 6 5 8 8 8 9 9 10 3 3 3 7 7 17 7 7 12 7 7 7 19 19 20 7 7 7 22 22 23 9 9 14 1 1 5 2 2 6 3 3 4 15 15 15 26 26 27 3 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 15 13 14 9 10 11 10 11 11 7 17 18 17 18 18 12 13 13 19 20 21 20 21 21 22 23 24 23 24 24 14 25 25 5 9 9 6 12 12 4 16 16 26 27 28 27 28 28 117.4279 119.868 116.4634 110.6601 108.1369 108.2856 111.7516 110.1139 107.7743 110.3918 109.0418 105.387 109.2171 112.2648 110.4508 120.8214 126.705 112.4712 111.5643 108.9994 112.3892 107.725 108.8251 107.1372 110.0828 109.3474 112.7994 107.8478 108.3272 108.2991 119.4301 121.055 119.5148 111.233 122.3752 126.3915 115.8802 118.7445 125.3752 123.2685 110.0407 126.6794 110.8747 109.3744 109.806 107.374 110.6043 108.7442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 15 15 15 8 8 13 6 6 5 5 9 9 9 10 10 10 11 11 11 8 8 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 7 7 13 13 7 7 12 12 9 9 25 25 3 3 3 4 4 3 3 3 3 3 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 8 8 8 15 15 6 13 13 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 7 17 18 4 16 14 1 9 2 12 3 17 18 3 17 18 3 17 18 12 13 12 13 12 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 14 25 14 25 1 5 1 5 2 6 2 6 26 27 28 26 27 112.6588 -7.3269 -125.9049 -2.4111 176.4335 0.1676 -179.8004 -0.0026 179.8536 -0.1274 59.3065 179.1866 -57.9565 -63.3958 56.4843 179.3411 -179.9184 -60.0383 62.8185 -120.953 59.66 -0.3801 -179.7671 119.3647 -60.0223 -174.8177 -55.982 62.6307 63.1481 -178.0162 -59.4035 -57.964 60.8717 179.4844 179.5324 61.2226 -59.3458 -59.354 -177.6638 61.7678 62.7755 -55.5342 -176.1027 -179.2389 0.8277 0.2292 -179.7042 -0.991 179.2322 179.5787 -0.1981 179.9348 -0.0846 -0.1307 179.8499 41.2777 -76.9433 163.8019 -139.9269 101.8521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02519999999987 AuxInfo=1/0/N:16,10,11,12,8,15,9,14,13,7,2,1,6,5,4,3/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:28ClClOO1N2N2CCC3CCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s7;s7;s7;s9;s1s5s9;s2s6s12;s3s4;s15;s8;s8;s10;s10;s10;s11;s11;s11;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.092637 0.000000 4.220440 5.582541 0.000000 6.080997 7.091197 2.264965 0.000000 2.603155 3.847026 4.609946 6.713762 0.000000 3.829353 2.643207 4.930611 6.948504 1.288965 0.000000 3.184793 5.257274 2.457132 3.580618 3.863066 4.342008 0.000000 3.372464 6.085766 1.454089 2.721836 4.446387 5.043729 1.552365 0.000000 2.745921 3.996107 2.862876 4.581591 2.449347 2.813897 1.528335 2.501591 0.000000 4.697437 5.287488 2.955164 3.211594 4.973783 5.128056 1.537604 2.514031 2.535649 0.000000 3.019222 6.320083 3.797262 4.652773 4.374051 5.087588 1.540116 2.513417 2.523151 2.495451 0.000000 3.994681 2.700826 3.379620 4.945164 2.757161 2.429422 2.558017 3.513345 1.403805 2.846409 3.696363 0.000000 1.710638 4.391987 3.642204 5.632248 1.375051 2.323681 2.593098 3.196479 1.415220 3.876521 3.064310 2.378918 0.000000 4.390307 1.706813 4.405744 6.170656 2.303616 1.375140 3.834827 4.669677 2.418715 4.244757 4.822840 1.402405 2.686105 0.000000 5.563286 6.249960 1.382478 1.207496 5.898207 6.068097 3.367256 2.436214 4.000994 3.276316 4.678256 4.260214 4.958478 5.342048 0.000000 6.445433 6.121876 2.329544 2.441629 6.320240 6.275260 4.534868 3.702728 4.782961 4.401712 5.965457 4.707433 5.648607 5.517795 1.486964 0.000000 4.174200 7.044470 2.107575 2.314885 5.512456 6.124231 2.209325 1.106775 3.479654 2.750362 2.777288 4.450393 4.218497 5.689020 2.525597 3.967266 0.000000 2.684720 6.414419 2.003756 3.593522 4.139807 4.949595 2.233014 1.104365 2.763947 3.504502 2.832809 3.941148 2.937805 4.876317 3.170366 4.250239 1.811626 0.000000 5.074561 5.129365 3.972257 4.243138 5.121786 5.163482 2.195415 3.487462 2.849269 1.095507 2.732464 2.928417 4.148099 4.225147 4.320237 5.339729 3.751194 4.381784 0.000000 5.296514 6.356370 3.297015 2.844005 5.937104 6.183909 2.187593 2.725429 3.493447 1.100265 2.765667 3.933164 4.745839 5.334674 3.311097 4.594941 2.497487 3.769612 1.768096 0.000000 5.233657 4.830864 2.664359 2.852377 5.125431 5.072235 2.201937 2.802490 2.796898 1.096504 3.475719 2.682928 4.192653 4.022779 2.728543 3.598266 3.130992 3.820568 1.777235 1.751181 0.000000 2.932675 6.052233 4.572468 5.621513 4.010901 4.711637 2.200624 3.412616 2.581058 3.073924 1.096828 3.640272 2.878058 4.566876 5.545178 6.728707 3.835034 3.603538 2.962156 3.545640 4.024304 0.000000 4.086502 6.993325 4.344442 4.670595 5.414550 6.035774 2.195237 3.077375 3.412087 2.511430 1.098284 4.401817 4.127434 5.623209 4.960179 6.334170 2.978026 3.594088 2.614037 2.402046 3.592714 1.758421 0.000000 2.638292 7.062288 3.981889 4.912716 4.600074 5.518055 2.216717 2.565063 3.108919 3.389956 1.095850 4.439406 3.272510 5.465883 4.936867 6.251512 2.718357 2.507056 3.786573 3.509341 4.293499 1.765129 1.749136 0.000000 4.916128 2.852264 3.466273 4.575520 3.848688 3.408477 2.793219 3.747629 2.181926 2.462734 4.029614 1.093302 3.394918 2.162907 4.008187 4.410005 4.516090 4.422273 2.469900 3.510463 2.020052 4.099917 4.503112 4.895802 0.000000 6.054752 5.461142 2.368681 3.313736 5.634007 5.523967 4.569009 3.821744 4.468892 4.671155 6.043626 4.300579 5.156223 4.877855 2.165072 1.102830 4.353952 4.178588 5.546468 5.085450 3.879343 6.686547 6.580593 6.312940 4.179869 0.000000 7.110273 7.139534 3.057756 2.839807 7.166492 7.194470 5.398487 4.349878 5.728640 5.334268 6.745936 5.757581 6.488889 6.530172 2.140801 1.102748 4.455940 4.767779 6.319397 5.389807 4.598563 7.577724 7.088116 6.905190 5.505925 1.777625 0.000000 7.195278 6.016249 3.114599 2.806242 6.839490 6.619348 4.977687 4.411160 5.207993 4.519624 6.440542 4.880551 6.224445 5.680358 2.144350 1.101286 4.634400 5.107012 5.332830 4.707403 3.557976 7.154892 6.708238 6.875371 4.357186 1.783065 1.771199 0.000000 0.4758073 0.3335491 0.2396456 -14.05715 -10.04145 -10.01094 -10.01026 -9.97056 -9.96823 -9.95667 -9.95656 -9.91606 -9.90543 -9.90451 -9.21561 -9.21347 -7.04109 -7.03905 -7.02779 -7.02627 -7.02551 -7.02428 -1.04265 -0.99773 -0.96128 -0.86326 -0.84468 -0.79747 -0.74958 -0.72988 -0.71193 -0.65497 -0.64617 -0.62941 -0.60979 -0.54750 -0.52597 -0.50772 -0.47993 -0.46652 -0.45833 -0.44644 -0.43832 -0.43122 -0.41981 -0.41567 -0.40374 -0.39243 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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|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.73412 -100.73246 -18.81334 -18.77330 -14.05840 -14.05715 -10.04145 -10.01094 -10.01026 -9.97056 -9.96823 -9.95667 -9.95656 -9.91606 -9.90543 -9.90451 -9.21561 -9.21347 -7.04109 -7.03905 -7.02779 -7.02627 -7.02551 -7.02428 -1.04265 -0.99773 -0.96128 -0.86326 -0.84468 -0.79747 -0.74958 -0.72988 -0.71193 -0.65497 -0.64617 -0.62941 -0.60979 -0.54750 -0.52597 -0.50772 -0.47993 -0.46652 -0.45833 -0.44644 -0.43832 -0.43122 -0.41981 -0.41567 -0.40374 -0.39243 -0.37635 -0.36749 -0.35972 -0.35610 -0.35213 -0.34759 -0.33435 -0.32732 -0.31828 -0.31158 -0.30464 -0.29669 -0.29069 -0.28359 -0.26807 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-0.11660 -0.30170 0.02846 0.06557 -0.13249 -0.16694 -0.04630 0.12981 0.03187 -0.00189 -0.23563 0.00330 -0.49790 0.29718 -0.11851 -0.21132 0.11238 -0.42402 0.12910 0.19030 0.23122 -0.16556 0.22793 0.02807 -0.04638 -0.09697 0.20556 -0.06564 -0.09595 -0.02030 -0.03390 -0.30101 -0.54378 -0.49487 0.50696 -0.82613 -0.90341 0.35796 0.05376 -0.01015 0.17066 0.11072 -0.02846 -0.00516 2.00192 -0.17490 -0.66863 -0.15812 0.37215 0.68011 0.22152 -0.26676 0.23459 0.01704 0.37143 -0.06002 0.00587 0.05375 -0.03162 -0.05982 0.05562 -0.20193 0.00527 -0.00226 0.00644 -0.00373 0.00386 -0.00374 0.00254 0.00377 -0.00558 -0.00292 -0.10739 0.00033 -0.01052 -0.05575 -0.09953 -0.03804 0.03296 0.00467 0.00939 -0.00191 0.00191 0.00643 -0.02557 0.00075 -0.00103 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22401 0.97481 1.00883 1.09802 0.90144 1.80150 1.78993 1.79731 0.22681 0.22768 0.22707 0.91364 0.76763 0.86203 0.90061 0.65569 0.80415 0.74383 1.22402 0.97467 1.00933 1.09756 0.90293 1.80008 1.78912 1.79939 0.22703 0.22789 0.22709 0.89510 0.75588 0.88622 0.87356 0.64295 0.85907 1.13236 0.85930 0.94953 0.87858 1.16760 1.04561 1.22862 0.34654 0.22540 0.41496 1.13244 0.85923 0.97206 0.83952 1.12278 1.23666 1.05572 0.32813 0.35541 0.30986 1.15991 0.83003 0.90781 0.75868 0.93379 0.88038 1.06541 0.12298 0.06414 0.26153 1.15991 0.83005 0.90883 0.76413 1.05961 0.89964 0.92040 0.26052 0.08126 0.10498 1.17433 0.81389 0.72843 0.50772 0.84324 0.87891 0.87162 -0.02612 -0.00321 -0.02720 1.17441 0.81405 0.74351 0.66146 0.93595 0.69381 0.96147 0.14819 0.07038 0.20772 1.17443 0.81385 0.76208 0.34880 0.86002 0.86312 0.85266 -0.07472 -0.05344 -0.14875 1.17421 0.81422 0.72325 0.72947 0.93465 0.92468 0.86799 0.25486 0.22794 0.15071 1.17420 0.81427 0.72090 0.73342 0.93393 0.85280 0.94139 0.24525 0.11799 0.24284 1.17434 0.81395 0.75462 0.53903 0.86154 0.86792 0.90105 0.02994 0.08845 0.20533 1.17430 0.81389 0.74571 0.72908 0.87886 0.83340 0.87966 0.15850 0.09144 0.18425 1.17432 0.81398 0.75781 0.61231 0.88725 0.83420 0.86762 0.19732 0.06625 0.11374 1.17459 0.81402 0.81452 0.18641 0.77797 0.91994 0.77395 0.10343 0.03655 0.10760 1.17413 0.81434 0.72683 0.70917 0.95287 0.86786 0.94117 0.23092 0.13951 0.21608 0.50671 0.23670 0.51333 0.23710 0.51395 0.24608 0.51000 0.23464 0.51762 0.26398 0.51183 0.24962 0.51383 0.24435 0.51269 0.24417 0.51022 0.21934 0.50443 0.23120 0.50251 0.24411 0.50379 0.25119 -3.2034 -0.3967 -2.6561 4.1801 -129.1153 -99.5600 -111.1052 -5.0580 -13.7774 0.8093 -15.8552 13.7002 2.1550 -5.0580 -13.7774 0.8093 -102.5923 12.5797 19.0170 -54.9982 3.4686 9.9174 -36.8076 2.5640 4.9579 -1.4212 -3501.9352 -1885.1456 -958.3147 -180.3860 -360.1438 -131.9960 181.1712 -190.7919 196.7779 -797.1816 -755.0064 -466.4587 75.1801 -60.8387 -20.4935 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02519999999987 AuxInfo=1/0/N:16,10,11,12,8,15,9,14,13,7,2,1,6,5,4,3/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:28ClClOO1N2N2CCC3CCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s7;s7;s7;s9;s1s5s9;s2s6s12;s3s4;s15;s8;s8;s10;s10;s10;s11;s11;s11;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.283013 0.000000 4.143468 6.007747 0.000000 6.087264 7.755699 2.340487 0.000000 2.638677 3.977289 4.696087 6.939238 0.000000 3.965513 2.691420 5.165125 7.347614 1.381244 0.000000 3.352430 5.347946 2.499641 3.793546 3.924492 4.435824 0.000000 3.362928 6.342124 1.487215 2.793165 4.505792 5.209219 1.556629 0.000000 2.866871 4.099707 2.973022 4.865704 2.487944 2.891413 1.544672 2.550651 0.000000 4.889007 5.326801 2.969786 3.516446 5.042239 5.197982 1.551817 2.516968 2.563348 0.000000 3.381556 6.314468 3.854274 4.796648 4.490028 5.185039 1.561816 2.527438 2.546475 2.515379 0.000000 4.105047 2.781679 3.661365 5.441868 2.785679 2.455702 2.572008 3.653311 1.412104 2.852453 3.638011 0.000000 1.829108 4.467823 3.673785 5.808348 1.351469 2.365071 2.664213 3.235232 1.435655 3.948114 3.229770 2.367463 0.000000 4.475646 1.811497 4.688808 6.661687 2.323072 1.351127 3.864286 4.817122 2.439133 4.263449 4.793571 1.412508 2.656646 0.000000 5.497444 6.884619 1.408336 1.250139 6.064096 6.415921 3.502885 2.474835 4.221018 3.445651 4.779360 4.712665 5.061293 5.793206 0.000000 6.385424 6.958175 2.393048 2.470740 6.555193 6.725010 4.701982 3.784060 5.063360 4.575078 6.111622 5.274180 5.792288 6.115672 1.511419 0.000000 4.204818 7.250003 2.122322 2.299197 5.568352 6.267361 2.185296 1.104714 3.502813 2.709241 2.748012 4.543457 4.264673 5.798340 2.509079 3.993104 0.000000 2.573888 6.718810 2.070892 3.589616 4.212794 5.156428 2.220154 1.099542 2.811634 3.499234 2.814884 4.092159 2.977100 5.052023 3.183460 4.337066 1.810583 0.000000 5.345102 5.019886 4.001048 4.570053 5.198025 5.185564 2.211192 3.498236 2.860966 1.104912 2.752136 2.828096 4.239820 4.153842 4.512408 5.547295 3.715193 4.381522 0.000000 5.457708 6.411691 3.288874 3.103293 5.992259 6.255422 2.177216 2.699749 3.507949 1.103323 2.737024 3.948898 4.805391 5.361193 3.431018 4.715391 2.421755 3.724690 1.783380 0.000000 5.347040 4.976127 2.663656 3.213368 5.182878 5.160624 2.220785 2.806788 2.843440 1.103949 3.505412 2.788924 4.229865 4.118775 2.933115 3.796058 3.098701 3.828410 1.796308 1.775902 0.000000 3.935811 6.005200 4.683714 5.643095 4.576348 5.091741 2.200845 3.497007 2.785325 2.772794 1.104456 3.568240 3.498204 4.631123 5.606289 6.870710 3.760858 3.829825 2.550276 3.127029 3.796893 0.000000 4.232724 7.220068 4.138065 4.520590 5.560163 6.248024 2.191774 2.761599 3.501445 2.700880 1.105024 4.527838 4.266526 5.776268 4.791030 6.235420 2.519711 3.169468 3.016200 2.455992 3.733704 1.785781 0.000000 2.621191 6.739960 4.183689 5.344685 4.242868 5.181835 2.232712 2.796505 2.844379 3.502951 1.101250 4.118794 3.013455 5.076853 5.245907 6.547837 3.116278 2.636168 3.797533 3.741239 4.398778 1.788150 1.788293 0.000000 5.033351 2.892247 3.827597 5.217482 3.873510 3.415366 2.793563 3.921427 2.183950 2.442065 3.910117 1.089856 3.387434 2.167893 4.605818 5.143303 4.635522 4.597694 2.251853 3.519992 2.192604 3.768125 4.619127 4.622138 0.000000 6.267521 6.028141 2.541505 3.266752 5.999950 5.986849 4.637438 4.002778 4.690386 4.491883 6.154228 4.655712 5.408133 5.339378 2.164567 1.101871 4.448193 4.556290 5.344456 4.869096 3.590732 6.793097 6.444335 6.611928 4.524392 0.000000 6.410406 7.562128 2.790507 3.067753 6.746740 7.040051 5.273489 4.147501 5.551075 5.406477 6.619641 5.897529 6.043535 6.622054 2.148025 1.105159 4.389787 4.444713 6.417573 5.546936 4.725424 7.461965 6.768189 6.895170 5.931599 1.778412 0.000000 7.414229 7.623124 3.324300 2.648962 7.569791 7.660831 5.457696 4.601068 5.945541 5.071484 6.827658 6.057685 6.789648 6.943023 2.149416 1.099667 4.617077 5.254451 5.999609 5.061282 4.233897 7.554652 6.828944 7.358611 5.764305 1.810028 1.792123 0.000000 0.4827427 0.2865371 0.2253026 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= 193 193 193 193 193 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 40840 LenC2= 7354 LenP2D= 23765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.21D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1566.94619339348 -1566.94182118962 0.004372203862 -1567.16727967353 -0.225458483908 -1566.96453090355 0.202748769985 -1567.24948373977 -0.284952836221 -1567.26296461702 -0.013480877256 -1567.26409650320 -0.001131886179 -1567.26443243092 -0.000335927717 -1567.26444329440 -0.000010863479 -1567.26440691756 0.000036376840 -1567.26440703815 -0.000000120592 -1567.26440721566 -0.000000177508 -1567.26440751834 -0.000000302684 -1567.26440756080 -0.000000042462 -1567.26440756265 -0.000000001847 -1567.26440756301 -0.000000000361 -1567.26440756304 -0.000000000025 -1567.26440756307 -0.000000000032 -1567.26440756 18 1.562696414739e+03 -6.434852532501e+03 1.935296483896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26030040e+00 -1.56054670e-01 -1.04498220e+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 28 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.008434710 -0.033553441 0.030757168 0.019518748 0.036023602 -0.016734550 0.012768231 0.007358625 0.011719969 -0.046869064 -0.026899842 -0.041907960 -0.023525856 -0.053862476 0.031505740 0.028017997 0.055858035 -0.029093679 -0.004601412 -0.001291332 -0.001165498 -0.000960307 -0.007908654 0.007891303 -0.005738219 -0.004839432 0.000338243 -0.005289459 0.002807981 -0.004112549 -0.002264079 -0.014954574 -0.004608864 0.002099309 0.006978259 -0.004543641 0.016959948 0.036787621 -0.021509791 -0.017182225 -0.036169948 0.019313559 0.031576699 0.023820872 0.030629475 -0.001634528 0.021354075 0.004282997 0.002369789 -0.000708837 -0.001816414 0.002112228 -0.005841177 -0.004132610 0.005958098 -0.001078987 -0.002718712 -0.001385555 -0.002500979 0.001864852 -0.000715588 0.004585763 -0.000921638 0.004408747 -0.000872181 -0.000548213 -0.003053008 0.002035661 -0.004712022 -0.000302701 -0.000686611 0.004026549 0.001216991 -0.001545015 0.001359736 -0.000608758 -0.003953364 -0.001431431 -0.002536787 -0.000790784 -0.001082607 -0.001904533 -0.000152861 -0.002649414 0.055858035 0.017672015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1567.28976640050 -1567.28977225434 -0.000005853839 -1567.28977213221 0.000000122130 -1567.28977227235 -0.000000140144 -1567.28977227370 -0.000000001349 -1567.28977227412 -0.000000000417 -1567.28977227413 -0.000000000016 -1567.28977227413 0.000000000004 -1567.28977227 8 1.561686776533e+03 -6.361226647061e+03 1.899090982804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731196 -100.728726 -18.819123 -18.776138 -14.070874 -14.070115 -10.045847 -10.027108 -10.023441 -9.986342 -9.970398 -9.968240 -9.966525 -9.920052 -9.913934 -9.913353 -9.210248 -9.207584 -7.036186 -7.033708 -7.022481 -7.021561 -7.019705 -7.018815 -1.019994 -0.979638 -0.945490 -0.845812 -0.820938 -0.790076 -0.751562 -0.741769 -0.706207 -0.655689 -0.645083 -0.635401 -0.604968 -0.547391 -0.529138 -0.505479 -0.481958 -0.459763 -0.451617 -0.436436 -0.433373 -0.426843 -0.418208 -0.413200 -0.403706 -0.388803 -0.379785 -0.368988 -0.360820 -0.355520 -0.350100 -0.346405 -0.337583 -0.330802 -0.312785 -0.306794 -0.302700 -0.294997 -0.292667 -0.282486 -0.267645 -0.258145 -0.244425 -0.223376 -0.118047 -0.093703 -0.060506 -0.052191 -0.034986 0.026049 0.034143 0.061514 0.078239 0.091302 0.097926 0.103453 0.116056 0.116377 0.125149 0.134379 0.139661 0.141995 0.148538 0.153076 0.161179 0.162927 0.166632 0.175425 0.181564 0.194122 0.205207 0.216366 0.224574 0.232399 0.239578 0.246630 0.248127 0.253687 0.263005 0.273447 0.288334 0.305229 0.311101 0.325643 0.331317 0.342651 0.352299 0.362117 0.369193 0.377121 0.388259 0.392281 0.394338 0.410744 0.428037 0.437295 0.447234 0.452018 0.461046 0.475904 0.510144 0.520260 0.533372 0.536630 0.544528 0.558321 0.567130 0.593564 0.607463 0.623438 0.626760 0.647055 0.651737 0.673956 0.680056 0.696425 0.710393 0.720633 0.728822 0.758484 0.806388 0.813583 0.830846 0.840630 0.860837 0.865174 0.890375 0.913428 0.954679 0.965572 0.973519 0.995020 1.033826 1.057274 1.064506 1.082144 1.094001 1.108104 1.134181 1.140369 1.155152 1.166580 1.171810 1.216220 1.233107 1.282102 1.321150 1.370175 1.412362 1.465549 1.636090 1.730828 5.852070 5.874955 5.878042 5.883089 5.891660 5.936059 8.775058 8.869951 22.282879 22.350432 22.469506 22.538990 22.585006 22.590934 22.596158 22.616010 22.665037 22.693199 31.430466 31.494990 41.496598 41.515136 217.673048 217.781807 137.016733 137.016840 29.115935 29.117043 22.046301 22.046530 15.958438 15.954798 15.954479 15.955413 15.957560 15.952842 15.959520 15.954872 15.956147 15.955675 21.398086 21.398283 20.478821 20.478703 20.497151 20.497858 20.497656 20.498461 2.484778 1.951063 2.805628 2.244986 2.023566 2.304769 1.745814 2.825074 1.535396 1.428306 1.524281 1.686708 2.004839 1.663503 1.628047 1.607204 1.440193 1.442292 1.283581 1.641561 2.036793 1.292257 1.676124 1.126965 1.670912 1.433614 1.322145 1.265505 1.138971 1.400329 1.487517 1.484254 1.373653 1.511435 2.148439 1.924014 1.998675 2.356864 1.848645 2.331627 2.280971 2.182005 2.424753 2.191187 1.842839 1.837760 2.253946 3.005385 2.744051 2.087622 2.098833 1.248572 1.402186 1.337340 1.506388 1.269266 1.365354 1.460101 1.362533 1.459162 1.712000 1.325131 1.237901 1.617233 1.492255 1.218080 1.597041 1.314854 1.559565 1.488541 1.659231 1.540990 1.393187 1.492298 1.558329 1.612130 1.212842 1.456817 1.577962 1.565806 1.591930 1.807037 1.773417 1.998189 1.523933 2.006399 2.083220 2.076749 2.274569 2.200225 2.165995 2.586435 2.106214 1.637140 1.974069 2.269511 1.947651 2.452157 2.519341 2.777192 2.221221 2.264084 3.347174 2.021161 2.352621 2.463721 1.968950 2.389975 2.282570 2.362795 2.690170 2.454207 2.375439 2.369740 3.035516 2.852451 2.906226 2.760223 2.467739 2.737058 2.703296 2.603089 2.693070 2.795392 2.881273 2.965100 2.840805 2.788607 3.015697 3.037906 2.847160 2.929776 2.714046 2.703411 2.849511 2.946252 2.866384 2.945339 3.117873 3.052820 2.759751 2.781976 3.108974 2.840359 2.801645 3.183412 3.192782 3.809490 3.716959 3.724157 5.177480 5.111356 16.516596 16.515905 16.513841 16.577090 16.576758 16.508635 34.849949 34.904444 57.409407 57.405092 57.410885 57.396051 57.399300 57.397125 57.389393 57.397453 57.394118 57.387150 80.090171 80.042080 105.845088 105.846775 561.908980 562.029692 1.561686776533D+03 PT6521.600S Fri Oct 6 06:37:47 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H 0.074989 0.064265 -0.248496 -0.211810 0.015330 0.010665 0.238405 -0.410932 0.601943 -0.801998 -0.777005 -0.236188 -0.489089 -0.324821 0.291022 -0.772886 0.256589 0.249574 0.239974 0.255365 0.218396 0.238542 0.241818 0.243137 0.270434 0.264370 0.253387 0.245021 0.00000 -14.07012 -10.04585 -10.02711 -10.02344 -9.98634 -9.97040 -9.96824 -9.96653 -9.92005 -9.91393 -9.91335 -9.21025 -9.20758 -7.03619 -7.03371 -7.02248 -7.02156 -7.01971 -7.01882 -1.01999 -0.97964 -0.94549 -0.84581 -0.82094 -0.79008 -0.75156 -0.74177 -0.70621 -0.65569 -0.64508 -0.63540 -0.60497 -0.54739 -0.52914 -0.50548 -0.48196 -0.45976 -0.45162 -0.43644 -0.43337 -0.42684 -0.41821 -0.41320 -0.40371 -0.38880 -0.37978 -0.36899 -0.36082 -0.35552 -0.35010 -0.34640 -0.33758 -0.33080 -0.31278 -0.30679 -0.30270 -0.29500 -0.29267 -0.28249 -0.26764 -0.25814 -0.24442 -0.22338 -0.11805 -0.09370 -0.06051 -0.05219 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74386 1.22398 0.97522 1.00920 1.09722 0.91590 1.79977 1.79277 1.79449 0.22734 0.22815 0.22784 0.88690 0.79505 0.81910 0.89154 0.77429 0.80190 0.74385 1.22399 0.97500 1.00978 1.09713 0.91340 1.79747 1.79190 1.79768 0.22766 0.22829 0.22758 0.85682 0.78363 0.85996 0.85311 0.75398 0.85121 1.13242 0.85928 0.95038 0.89923 1.13443 1.04450 1.23363 0.33057 0.24828 0.42973 1.13254 0.85915 0.97637 0.85912 1.11835 1.22797 1.02937 0.34091 0.36786 0.33344 1.16007 0.82991 0.91571 0.79300 0.89826 0.84514 1.08112 0.08444 0.12962 0.26106 1.16009 0.82989 0.91920 0.80059 1.03109 0.86471 0.92298 0.24667 0.14979 0.07297 1.17439 0.81392 0.72624 0.53466 0.83329 0.87026 0.86573 0.03325 0.00718 0.00883 1.17442 0.81405 0.74201 0.66235 0.92644 0.68552 0.97074 0.11803 0.05163 0.19882 1.17448 0.81387 0.76406 0.37376 0.86516 0.82498 0.86140 -0.07684 -0.00959 -0.23923 1.17423 0.81424 0.72180 0.73190 0.92940 0.92293 0.86164 0.23973 0.21662 0.14676 1.17424 0.81427 0.72197 0.72159 0.92906 0.83860 0.94038 0.21777 0.11483 0.22634 1.17437 0.81396 0.75665 0.54675 0.85550 0.83390 0.93183 -0.01710 0.11227 0.23187 1.17444 0.81388 0.74330 0.77967 0.85722 0.80794 0.85928 0.12502 0.13211 0.15164 1.17444 0.81396 0.75568 0.64060 0.86413 0.80940 0.86075 0.17265 0.11813 0.06759 1.17471 0.81404 0.81553 0.22468 0.76621 0.90201 0.74795 0.09522 0.04202 0.12501 1.17417 0.81433 0.72740 0.71355 0.95257 0.85413 0.94045 0.21670 0.13648 0.21557 0.50661 0.24406 0.51263 0.23884 0.51078 0.26474 0.50899 0.24415 0.51129 0.25718 0.50883 0.26305 0.50916 0.26532 0.50849 0.25243 0.51054 0.19804 0.50396 0.24659 0.50137 0.24289 0.50465 0.24791 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H -0.004520 0.007571 -0.262438 -0.245086 0.001675 0.002029 0.132248 -0.344017 0.647942 -0.759254 -0.699061 -0.239998 -0.444503 -0.277340 0.292615 -0.745364 0.249330 0.248536 0.224479 0.246852 0.231534 0.228124 0.225516 0.239079 0.291425 0.249450 0.255736 0.247441 0.00000 -1.13680894e+00 -2.06339908e-01 -1.20679630e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8895 -0.5245 -3.0674 4.2465 -131.2884 -100.8057 -112.2005 -6.4669 -14.0131 2.0350 -16.5235 13.9592 2.5644 -6.4669 -14.0131 2.0350 -105.7500 16.9770 1.4226 -60.2701 5.7612 7.4568 -43.5073 4.5238 1.1162 -1.4222 -4112.4494 -1662.8728 -1161.2128 -220.1610 -311.2488 -144.8837 199.0788 -161.0812 208.9319 -832.0697 -867.0367 -461.9421 74.8431 -43.0441 -26.5939 0 -1567.2897723 3.892E-9 7.122E-6 -12.2848399,10.3782915,1.9065483,-4.8079848,-10.4184258,1.5130058 C01 [X(C10H12Cl2N2O2)] -1.1368089 -0.2063399 -1.2067963 @ -0.000011139 -0.000015890 0.000002359 0.000000518 0.000003924 0.000019033 -0.000012197 0.000006337 -0.000005818 -0.000001618 0.000005509 -0.000009355 -0.000000596 0.000004904 -0.000001677 -0.000013437 -0.000016995 0.000021193 -0.000005511 0.000011538 -0.000000702 0.000003609 -0.000014394 -0.000011117 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AuxInfo=1/0/N:16,10,11,12,8,15,9,14,13,7,2,1,6,5,4,3/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:28ClClOO1N2N2CCC3CCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s7;s7;s7;s9;s1s5s9;s2s6s12;s3s4;s15;s8;s8;s10;s10;s10;s11;s11;s11;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000180238 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H12Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.02519999999987 0 1 AuxInfo=1/0/N:16,10,11,12,8,15,9,14,13,7,2,1,6,5,4,3/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:28ClClOO1N2N2CCC3CCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s7;s7;s7;s9;s1s5s9;s2s6s12;s3s4;s15;s8;s8;s10;s10;s10;s11;s11;s11;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2549.inp" -scrdir="/scratch/" chk=000180238-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000180238 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 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000324 0.000082 0.060625 0.011710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.837246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1333.1591116648 200 456 200 68 68 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02519999999987 AuxInfo=1/0/N:16,10,11,12,8,15,9,14,13,7,2,1,6,5,4,3/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:28ClClOO1N2N2CCC3CCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s7;s7;s7;s9;s1s5s9;s2s6s12;s3s4;s15;s8;s8;s10;s10;s10;s11;s11;s11;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.283013 0.000000 4.143468 6.007747 0.000000 6.087264 7.755699 2.340487 0.000000 2.638677 3.977290 4.696088 6.939238 0.000000 3.965513 2.691420 5.165125 7.347614 1.381245 0.000000 3.352430 5.347946 2.499641 3.793546 3.924492 4.435824 0.000000 3.362928 6.342124 1.487215 2.793164 4.505793 5.209219 1.556629 0.000000 2.866871 4.099708 2.973022 4.865704 2.487945 2.891414 1.544671 2.550650 0.000000 4.889007 5.326801 2.969786 3.516447 5.042239 5.197981 1.551816 2.516967 2.563348 0.000000 3.381557 6.314469 3.854273 4.796647 4.490028 5.185039 1.561816 2.527438 2.546475 2.515379 0.000000 4.105047 2.781679 3.661365 5.441868 2.785679 2.455701 2.572008 3.653311 1.412104 2.852453 3.638011 0.000000 1.829107 4.467824 3.673785 5.808348 1.351470 2.365071 2.664213 3.235232 1.435655 3.948113 3.229770 2.367463 0.000000 4.475646 1.811497 4.688808 6.661687 2.323073 1.351126 3.864286 4.817122 2.439133 4.263449 4.793571 1.412508 2.656647 0.000000 5.497444 6.884619 1.408337 1.250140 6.064096 6.415920 3.502885 2.474835 4.221018 3.445652 4.779360 4.712665 5.061293 5.793206 0.000000 6.385424 6.958175 2.393048 2.470740 6.555193 6.725009 4.701981 3.784060 5.063360 4.575078 6.111622 5.274180 5.792288 6.115672 1.511419 0.000000 4.204818 7.250003 2.122322 2.299196 5.568352 6.267360 2.185295 1.104714 3.502812 2.709241 2.748012 4.543456 4.264672 5.798339 2.509079 3.993103 0.000000 2.573887 6.718810 2.070892 3.589617 4.212794 5.156428 2.220153 1.099542 2.811634 3.499234 2.814884 4.092159 2.977099 5.052023 3.183460 4.337066 1.810583 0.000000 5.345101 5.019886 4.001047 4.570052 5.198025 5.185563 2.211191 3.498236 2.860965 1.104912 2.752136 2.828096 4.239819 4.153842 4.512408 5.547294 3.715192 4.381521 0.000000 5.457707 6.411691 3.288874 3.103292 5.992259 6.255421 2.177216 2.699749 3.507948 1.103323 2.737024 3.948898 4.805390 5.361193 3.431018 4.715391 2.421754 3.724690 1.783380 0.000000 5.347041 4.976127 2.663656 3.213368 5.182879 5.160624 2.220786 2.806788 2.843440 1.103950 3.505413 2.788924 4.229866 4.118776 2.933116 3.796058 3.098701 3.828410 1.796308 1.775902 0.000000 3.935811 6.005201 4.683714 5.643095 4.576348 5.091741 2.200845 3.497007 2.785325 2.772795 1.104456 3.568241 3.498204 4.631123 5.606289 6.870710 3.760858 3.829825 2.550277 3.127029 3.796894 0.000000 4.232724 7.220068 4.138065 4.520590 5.560163 6.248023 2.191774 2.761599 3.501445 2.700880 1.105023 4.527838 4.266526 5.776269 4.791031 6.235419 2.519710 3.169468 3.016200 2.455992 3.733705 1.785781 0.000000 2.621191 6.739961 4.183689 5.344685 4.242868 5.181835 2.232712 2.796505 2.844379 3.502951 1.101251 4.118795 3.013455 5.076854 5.245908 6.547836 3.116277 2.636168 3.797533 3.741238 4.398779 1.788149 1.788293 0.000000 5.033351 2.892248 3.827597 5.217482 3.873511 3.415366 2.793563 3.921427 2.183950 2.442064 3.910117 1.089857 3.387434 2.167894 4.605818 5.143303 4.635522 4.597694 2.251853 3.519991 2.192604 3.768125 4.619127 4.622138 0.000000 6.267521 6.028140 2.541505 3.266753 5.999950 5.986848 4.637438 4.002778 4.690386 4.491883 6.154228 4.655712 5.408133 5.339378 2.164567 1.101871 4.448193 4.556290 5.344455 4.869096 3.590732 6.793097 6.444335 6.611928 4.524392 0.000000 6.410406 7.562128 2.790508 3.067754 6.746741 7.040051 5.273489 4.147502 5.551075 5.406477 6.619641 5.897529 6.043536 6.622055 2.148025 1.105159 4.389787 4.444714 6.417573 5.546936 4.725424 7.461966 6.768190 6.895170 5.931600 1.778412 0.000000 7.414229 7.623124 3.324300 2.648962 7.569792 7.660831 5.457695 4.601067 5.945540 5.071485 6.827657 6.057685 6.789648 6.943023 2.149415 1.099666 4.617077 5.254451 5.999608 5.061282 4.233897 7.554652 6.828944 7.358611 5.764305 1.810028 1.792122 0.000000 C10H12Cl2N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 251.02519999999987 AuxInfo=1/0/N:16,10,11,12,8,15,9,14,13,7,2,1,6,5,4,3/E:(2,3)/CRV:4.3,6.3,7.3,8.3,9.3,13.2,14.2,15.1/rA:28ClClOO1N2N2CCC3CCC3C3C3C3CHHHHHHHHHHHH/rB:;;;;s5;;s3s7;s7;s7;s7;s9;s1s5s9;s2s6s12;s3s4;s15;s8;s8;s10;s10;s10;s11;s11;s11;s12;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4827427 0.2865371 0.2253026 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= 8256 NPrTT= 40840 LenC2= 7354 LenP2D= 23765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.21D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 191 191 191 191 191 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1566.98614450268 -1566.93882853394 0.047315968740 -1567.15509684208 -0.216268308144 -1566.97207496420 0.183021877879 -1567.26663966167 -0.294564697469 -1567.28797268145 -0.021333019780 -1567.28941833477 -0.001445653320 -1567.28981402958 -0.000395694809 -1567.28984543294 -0.000031403356 -1567.28985233753 -0.000006904592 -1567.28972237612 0.000129961410 -1567.28972260080 -0.000000224685 -1567.28972247211 0.000000128698 -1567.28972288396 -0.000000411858 -1567.28972291240 -0.000000028433 -1567.28972291361 -0.000000001215 -1567.28972291384 -0.000000000230 -1567.28972291391 -0.000000000070 -1567.28972291389 0.000000000018 -1567.28972291 19 1.561687086395e+03 -6.361227240155e+03 1.899091319181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083695. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.03D-14 1.15D-09 XBig12= 2.66D+02 7.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.03D-14 1.15D-09 XBig12= 1.35D+02 2.00D+00. 84 vectors produced by pass 2 Test12= 1.03D-14 1.15D-09 XBig12= 7.47D-01 9.77D-02. 84 vectors produced by pass 3 Test12= 1.03D-14 1.15D-09 XBig12= 8.51D-04 4.61D-03. 61 vectors produced by pass 4 Test12= 1.03D-14 1.15D-09 XBig12= 1.89D-07 3.42D-05. 9 vectors produced by pass 5 Test12= 1.03D-14 1.15D-09 XBig12= 1.80D-11 4.45D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.15D-09 XBig12= 2.47D-15 4.71D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.960 -21.404 161.250 -11.714 -7.796 113.800 295.687 -55.886 305.714 -48.199 -41.017 202.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1610.700S Fri Oct 6 06:44:38 2017 -100.73120 -100.72872 -18.81910 -18.77613 -14.07087 -14.07012 -10.04584 -10.02711 -10.02344 -9.98633 -9.97039 -9.96823 -9.96652 -9.92005 -9.91393 -9.91335 -9.21025 -9.20758 -7.03618 -7.03370 -7.02248 -7.02156 -7.01970 -7.01881 -1.01999 -0.97964 -0.94549 -0.84581 -0.82094 -0.79007 -0.75156 -0.74177 -0.70621 -0.65569 -0.64508 -0.63540 -0.60497 -0.54739 -0.52913 -0.50548 -0.48196 -0.45976 -0.45161 -0.43643 -0.43337 -0.42684 -0.41821 -0.41320 -0.40371 -0.38880 -0.37978 -0.36899 -0.36082 -0.35552 -0.35010 -0.34640 -0.33758 -0.33080 -0.31278 -0.30679 -0.30270 -0.29499 -0.29266 -0.28248 -0.26764 -0.25814 -0.24442 -0.22338 -0.11805 -0.09370 -0.06051 -0.05219 -0.03498 0.02605 0.03416 0.06152 0.07824 0.09130 0.09793 0.10345 0.11606 0.11640 0.12515 0.13439 0.13966 0.14200 0.14854 0.15308 0.16118 0.16292 0.16663 0.17542 0.18157 0.19413 0.20523 0.21636 0.22456 0.23242 0.23958 0.24662 0.24813 0.25370 0.26301 0.27344 0.28837 0.30520 0.31111 0.32565 0.33133 0.34267 0.35228 0.36215 0.36920 0.37715 0.38825 0.39228 0.39435 0.41074 0.42804 0.43729 0.44721 0.45202 0.46106 0.47592 0.51016 0.52029 0.53338 0.53664 0.54457 0.55833 0.56715 0.59359 0.60749 0.62347 0.62678 0.64707 0.65177 0.67398 0.68007 0.69645 0.71041 0.72067 0.72882 0.75850 0.80639 0.81361 0.83086 0.84065 0.86083 0.86518 0.89040 0.91344 0.95470 0.96558 0.97351 0.99503 1.03383 1.05728 1.06450 1.08213 1.09403 1.10812 1.13418 1.14034 1.15516 1.16659 1.17181 1.21622 1.23311 1.28213 1.32117 1.37016 1.41237 1.46555 1.63609 1.73083 5.85211 5.87502 5.87807 5.88311 5.89168 5.93612 8.77506 8.86997 22.28288 22.35044 22.46951 22.53900 22.58501 22.59094 22.59616 22.61601 22.66505 22.69320 31.43047 31.49499 41.49662 41.51514 217.67306 217.78181 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N C C C C C C C C C C H H H H H H H H H H H H -0.004555 0.007557 -0.262517 -0.245135 0.001656 0.002067 0.132430 -0.344009 0.647846 -0.759202 -0.699201 -0.240034 -0.444406 -0.277390 0.292769 -0.745391 0.249291 0.248515 0.224482 0.246849 0.231495 0.228151 0.225541 0.239115 0.291446 0.249436 0.255742 0.247450 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 Cl O O N N C C C C C C C C C C -0.004555 0.007557 -0.262517 -0.245135 0.001656 0.002067 0.132430 0.153797 0.647846 -0.056376 -0.006394 0.051412 -0.444406 -0.277390 0.292769 0.007237 0.00000 -1.22607716e+00 -4.89810773e-01 1.02385801e+00 1.63960164e+02 -2.14036822e+01 1.61249811e+02 -1.17137941e+01 -7.79590463e+00 1.13799914e+02 -12.8689 -2.1017 0.0009 0.0013 0.0017 8.7901 29.1764 34.3577 42.1280 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1309 34.2305 42.0660 51.7563 72.6779 95.3988 130.3307 162.0506 182.4192 199.5547 222.1720 225.3409 256.3325 313.9156 318.0515 322.4678 342.0591 347.2113 363.1650 404.3206 446.4771 459.8705 500.3522 526.2941 536.8875 563.6715 612.6219 624.6033 653.3805 751.3821 787.6672 793.3055 867.3774 906.1007 916.3027 939.1590 963.1602 992.4743 997.6303 1002.2183 1026.7393 1034.7477 1042.8996 1110.0590 1142.2117 1154.9504 1189.4407 1199.9817 1209.7767 1267.6447 1292.9663 1329.0382 1352.2648 1384.9453 1386.1856 1408.9424 1447.8193 1452.4541 1454.3280 1462.4609 1472.4145 1477.9188 1487.1297 1502.8520 1533.4349 1657.8714 2990.3053 2994.2275 3007.8743 3030.2386 3083.6129 3086.5713 3096.0710 3098.8542 3113.8706 3121.1217 3143.0594 3205.0565 6.8378 5.0735 4.4899 1.1912 10.7353 3.4399 4.7500 6.3939 7.4188 1.3084 3.2354 3.0214 3.8691 7.6210 7.5061 1.2329 3.7259 3.0673 2.7488 3.6732 5.1472 4.8197 3.9886 3.4405 6.1421 3.2829 4.8617 7.2426 6.7792 5.6078 5.4232 4.6898 3.1918 1.8755 1.6969 1.5248 3.1974 1.8644 3.6316 2.4346 1.6854 3.4812 1.6966 3.1026 3.6521 3.4955 2.8278 2.3237 3.0748 2.2493 2.0015 2.7911 1.2686 1.2384 1.1835 1.2001 8.2919 1.0592 1.0523 1.0826 1.0747 1.0569 1.0582 1.0619 5.3459 8.9446 1.0364 1.0368 1.0379 1.0605 1.1002 1.0999 1.0987 1.0952 1.0992 1.1035 1.1020 1.0925 0.0034 0.0035 0.0047 0.0019 0.0334 0.0184 0.0475 0.0989 0.1455 0.0307 0.0941 0.0904 0.1498 0.4425 0.4474 0.0755 0.2569 0.2179 0.2136 0.3538 0.6045 0.6005 0.5883 0.5615 1.0431 0.6146 1.0750 1.6648 1.7051 1.8654 1.9824 1.7390 1.4148 0.9072 0.8394 0.7924 1.7476 1.0820 2.1295 1.4408 1.0468 2.1961 1.0872 2.2525 2.8073 2.7472 2.3571 1.9714 2.6514 2.1296 1.9715 2.9047 1.3668 1.3995 1.3398 1.4036 10.2408 1.3165 1.3113 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