Gaussian 09 GINC-KIMIK2063 CBGUSER 000047368 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 251.02519999999987 0 1 AuxInfo=1/0/N:10,15,13,14,16,8,12,9,11,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:24ClClO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s6s7;s7;s4s5s6;s1s8;s8;s12;s13;s2s14s15;s5;s10;s10;s10;s6;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12558.inp" -scrdir="/scratch/" chk=000047368.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000047368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 12 13 13 14 14 15 15 12 16 9 11 7 11 17 9 11 21 8 9 10 12 13 18 19 20 14 15 22 16 23 16 24 1.7259 1.7211 1.2242 1.2232 1.4564 1.3957 1.0156 1.3748 1.3762 1.0135 1.5222 1.5363 1.534 1.397 1.3969 1.0961 1.0981 1.0923 1.3948 1.3949 1.0818 1.395 1.088 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 9 9 11 5 5 5 8 8 9 7 7 12 3 3 6 7 7 7 18 18 19 4 4 5 1 1 8 8 8 15 12 12 16 13 13 16 2 2 14 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 11 21 21 8 9 10 9 10 10 12 13 13 6 7 7 18 19 20 19 20 20 5 6 6 8 14 14 15 22 22 16 23 23 16 24 24 14 15 15 113.255 123.6629 123.0782 111.5191 124.2378 124.231 111.2426 99.5217 108.9804 111.7881 116.4665 107.4504 121.7892 118.4885 119.7223 126.2824 124.8949 108.8205 111.0882 111.0412 114.0039 106.7144 108.5266 105.0485 126.3629 126.8155 106.8194 121.1233 118.7397 120.137 120.1356 124.7328 115.0736 120.0041 120.0972 119.8987 120.0054 119.2754 120.7166 120.0356 119.9687 119.9956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 11 11 11 17 17 17 7 7 17 17 11 11 21 21 9 9 21 21 5 5 9 9 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9 7 7 13 13 7 7 12 12 1 1 8 8 8 8 22 22 12 12 23 23 13 13 24 24 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 7 7 7 11 11 11 11 9 9 9 9 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 9 10 8 9 10 4 6 4 6 3 7 3 7 4 5 4 5 12 13 12 13 12 13 3 6 3 6 3 6 18 19 20 18 19 20 18 19 20 1 14 1 14 15 22 15 22 16 23 16 23 16 24 16 24 2 15 2 15 2 14 2 14 -120.2784 -2.3091 109.9777 60.4205 178.3898 -69.3234 -179.1413 1.3804 0.1645 -179.3138 178.6373 -1.8846 -0.1441 179.334 -179.0824 0.3929 -0.3009 179.1743 -69.7293 110.2787 179.9959 0.004 55.9563 -124.0357 -178.0621 2.4508 -60.5013 120.0116 68.4582 -111.0289 166.7017 -74.7033 43.71 39.8863 158.4813 -83.1055 -86.3511 32.2439 150.6572 0.0539 -179.9916 -179.9543 0.0003 179.9868 -2.923 -0.0053 177.0849 179.9567 -0.0319 0.0011 -179.9875 0.009 179.4196 -177.3511 2.0595 -179.9902 0.0026 -0.0016 179.9912 179.9852 -0.0076 0.5832 -179.4096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 144 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6484 LenP2D= 21551. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.97D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00675 0.00799 0.01219 0.01543 0.01752 0.02001 0.02135 0.02139 0.02146 0.02154 0.02156 0.02156 0.02190 0.02584 0.03364 0.04131 0.05373 0.05582 0.05737 0.06423 0.08316 0.13251 0.13763 0.15403 0.15983 0.15996 0.16004 0.16018 0.16041 0.16090 0.18287 0.20341 0.22352 0.24016 0.24653 0.24843 0.24974 0.25060 0.25786 0.27588 0.28345 0.29096 0.30778 0.32849 0.33275 0.33913 0.34150 0.34664 0.35040 0.35156 0.35901 0.36063 0.42279 0.43690 0.44048 0.45062 0.45378 0.45781 0.46300 0.46472 0.46852 0.48287 0.49670 0.92652 0.93523 RFO step: Lambda=-6.44145088D-07. 1 2 3 0.00124540 0.00000172 0.00000000 0.00000176 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.48083 3.43169 2.37227 2.36479 2.80000 2.61683 1.92618 2.62424 2.71541 1.92845 2.92697 2.96534 2.94095 2.68035 2.68565 2.08451 2.08604 2.08247 2.65968 2.66590 2.06582 2.65850 2.06429 2.65648 2.06592 1.99945 2.15237 2.13122 1.97976 2.17307 2.12972 1.96195 1.75528 1.96981 1.96385 1.92808 1.87766 2.14187 2.11651 2.02428 2.21318 2.21119 1.85819 1.90638 1.92151 1.93393 1.89930 1.90448 1.89783 2.25733 2.19393 1.83191 2.12507 2.00373 2.15437 2.13550 2.07568 2.07182 2.05980 2.10727 2.11612 2.07488 2.10194 2.10635 2.07383 2.09201 2.11733 -2.07655 0.01602 2.01164 1.04723 3.13980 -1.14776 3.13899 -0.00877 0.01497 -3.13279 -3.09187 0.01378 0.01206 3.11771 3.13181 -0.00391 0.02683 -3.10890 -0.93469 2.24326 -2.90157 0.27638 1.28279 -1.82245 3.08868 -0.01701 -1.10330 2.07419 1.02438 -2.08132 -2.95362 -0.86910 1.23100 1.11645 -3.08221 -0.98211 -1.03331 1.05121 -3.13187 0.00593 -3.12909 3.11296 -0.02207 3.12652 0.00557 0.01895 -3.10200 -3.12464 0.01524 0.01080 -3.13251 -0.00500 3.14005 3.11599 -0.02213 -3.14144 0.00470 0.00188 -3.13517 3.13874 -0.00744 -0.00632 3.13068 0.00001 0.00009 0.00007 0.00012 -0.00005 -0.00012 0.00001 0.00001 0.00006 -0.00005 0.00002 0.00003 -0.00004 0.00005 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00002 0.00002 0.00005 -0.00002 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00014 0.00014 0.00000 0.00007 0.00000 -0.00006 -0.00001 0.00004 -0.00005 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00007 0.00008 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00004 0.00005 0.00001 0.00001 0.00003 0.00009 -0.00008 0.00012 -0.00006 -0.00004 -0.00007 -0.00003 -0.00006 -0.00007 0.00010 -0.00008 0.00008 0.00003 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00004 -0.00005 -0.00003 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00050 0.00040 0.00002 0.00001 -0.00002 -0.00010 0.00001 -0.00004 0.00011 0.00003 -0.00012 0.00000 0.00012 -0.00002 0.00003 -0.00002 -0.00003 0.00003 -0.00006 -0.00003 0.00000 -0.00005 -0.00002 -0.00006 -0.00002 0.00005 -0.00014 0.00010 -0.00007 0.00008 0.00001 0.00015 -0.00004 -0.00028 0.00046 -0.00015 -0.00013 0.00012 0.00000 -0.00013 -0.00014 0.00006 0.00006 0.00021 0.00000 -0.00040 0.00000 0.00005 0.00014 0.00011 -0.00015 0.00001 0.00004 -0.00023 0.00019 0.00005 -0.00015 0.00010 -0.00020 0.00010 0.00010 -0.00008 0.00002 0.00006 -0.00012 -0.00005 0.00017 -0.00018 0.00041 0.00013 0.00062 0.00120 0.00092 0.00210 -0.00121 0.00132 -0.00199 -0.00102 -0.00140 -0.00041 -0.00079 -0.00151 0.00164 -0.00210 0.00105 0.00067 0.00088 0.00034 0.00055 0.00030 0.00051 0.00020 0.00059 0.00056 0.00095 0.00058 0.00097 -0.00222 -0.00209 -0.00217 -0.00208 -0.00195 -0.00203 -0.00247 -0.00235 -0.00243 0.00008 0.00021 -0.00012 0.00001 -0.00011 0.00018 0.00008 0.00037 0.00006 -0.00001 -0.00006 -0.00013 -0.00012 0.00004 -0.00042 -0.00026 -0.00011 0.00002 -0.00003 0.00009 0.00019 0.00007 0.00003 -0.00009 -0.00054 -0.00021 0.00003 0.00012 -0.00010 -0.00017 0.00001 0.00008 0.00000 -0.00014 0.00018 0.00007 -0.00020 0.00023 -0.00007 -0.00003 -0.00014 -0.00009 0.00005 0.00003 0.00007 0.00014 -0.00005 -0.00005 -0.00004 -0.00003 0.00015 -0.00016 0.00012 -0.00010 -0.00004 -0.00046 0.00015 0.00038 -0.00083 0.00026 0.00050 -0.00037 0.00028 0.00010 0.00036 -0.00011 -0.00025 -0.00046 0.00036 0.00019 -0.00010 -0.00005 0.00006 -0.00017 0.00017 0.00000 -0.00014 0.00041 -0.00027 0.00006 -0.00008 0.00003 0.00019 -0.00010 -0.00009 -0.00002 0.00011 -0.00009 0.00006 0.00001 -0.00006 0.00256 0.00147 0.00228 0.00009 -0.00100 -0.00020 -0.00070 -0.00131 0.00174 0.00113 0.00036 0.00036 -0.00032 -0.00032 -0.00005 0.00053 0.00061 0.00119 -0.00039 -0.00076 0.00023 -0.00014 -0.00003 -0.00040 -0.00102 -0.00103 -0.00185 -0.00186 -0.00170 -0.00171 -0.00144 -0.00163 -0.00119 -0.00133 -0.00152 -0.00108 -0.00079 -0.00098 -0.00055 0.00017 -0.00017 0.00053 0.00018 0.00015 -0.00028 -0.00018 -0.00061 -0.00048 -0.00041 -0.00016 -0.00009 0.00017 -0.00073 0.00059 -0.00030 0.00038 0.00013 0.00031 0.00006 -0.00039 -0.00013 0.00051 0.00076 -0.00004 0.00019 0.00006 0.00013 -0.00013 -0.00028 0.00001 0.00005 0.00011 -0.00012 0.00006 0.00006 -0.00008 0.00021 -0.00004 -0.00005 -0.00017 -0.00005 -0.00001 0.00000 0.00006 0.00008 -0.00007 -0.00012 -0.00005 0.00001 0.00002 -0.00006 0.00004 -0.00002 -0.00002 -0.00032 0.00011 0.00010 -0.00037 0.00012 0.00037 -0.00025 0.00029 -0.00003 0.00022 -0.00005 -0.00019 -0.00025 0.00036 -0.00021 -0.00011 0.00000 0.00020 -0.00006 0.00002 0.00000 -0.00009 0.00017 -0.00008 0.00011 -0.00024 0.00013 -0.00001 0.00000 0.00001 -0.00010 0.00013 -0.00003 -0.00007 -0.00004 0.00011 0.00239 0.00188 0.00241 0.00071 0.00020 0.00073 0.00140 -0.00251 0.00306 -0.00086 -0.00066 -0.00104 -0.00073 -0.00111 -0.00156 0.00217 -0.00149 0.00224 0.00028 0.00013 0.00057 0.00042 0.00026 0.00011 -0.00082 -0.00044 -0.00129 -0.00092 -0.00112 -0.00074 -0.00366 -0.00372 -0.00337 -0.00341 -0.00347 -0.00312 -0.00327 -0.00333 -0.00298 0.00025 0.00003 0.00041 0.00019 0.00004 -0.00010 -0.00010 -0.00024 -0.00041 -0.00042 -0.00021 -0.00022 0.00005 -0.00069 0.00018 -0.00056 0.00027 0.00014 0.00028 0.00015 -0.00020 -0.00007 0.00054 0.00067 3.48080 3.43188 2.37233 2.36492 2.79987 2.61656 1.92619 2.62429 2.71552 1.92833 2.92703 2.96541 2.94087 2.68056 2.68561 2.08446 2.08587 2.08241 2.65967 2.66590 2.06588 2.65858 2.06422 2.65637 2.06587 1.99946 2.15239 2.13116 1.97980 2.17305 2.12970 1.96164 1.75539 1.96992 1.96348 1.92820 1.87803 2.14161 2.11680 2.02425 2.21340 2.21114 1.85801 1.90613 1.92187 1.93372 1.89920 1.90448 1.89803 2.25727 2.19395 1.83191 2.12498 2.00390 2.15429 2.13561 2.07545 2.07195 2.05979 2.10727 2.11613 2.07478 2.10208 2.10633 2.07376 2.09197 2.11744 -2.07416 0.01790 2.01405 1.04794 3.14000 -1.14704 3.14039 -0.01128 0.01803 -3.13364 -3.09252 0.01274 0.01133 3.11659 3.13025 -0.00174 0.02534 -3.10666 -0.93441 2.24339 -2.90099 0.27680 1.28305 -1.82234 3.08787 -0.01745 -1.10459 2.07327 1.02326 -2.08206 -2.95728 -0.87282 1.22764 1.11304 -3.08568 -0.98523 -1.03658 1.04788 -3.13485 0.00618 -3.12906 3.11336 -0.02188 3.12656 0.00547 0.01885 -3.10224 -3.12506 0.01482 0.01059 -3.13273 -0.00496 3.13936 3.11617 -0.02269 -3.14117 0.00484 0.00216 -3.13502 3.13855 -0.00751 -0.00578 3.13135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000042 0.005814 0.001246 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.320001e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 10 10 10 12 13 13 14 14 15 15 12 16 9 11 7 11 17 9 11 21 8 9 10 12 13 18 19 20 14 15 22 16 23 16 24 1.842 1.816 1.2554 1.2514 1.4817 1.3848 1.0193 1.3887 1.4369 1.0205 1.5489 1.5692 1.5563 1.4184 1.4212 1.1031 1.1039 1.102 1.4074 1.4107 1.0932 1.4068 1.0924 1.4057 1.0932 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 11 9 9 11 5 5 5 8 8 9 7 7 12 3 3 6 7 7 7 18 18 19 4 4 5 1 1 8 8 8 15 12 12 16 13 13 16 2 2 14 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 17 17 11 21 21 8 9 10 9 10 10 12 13 13 6 7 7 18 19 20 19 20 20 5 6 6 8 14 14 15 22 22 16 23 23 16 24 24 14 15 15 114.5601 123.3219 122.1098 113.4321 124.5076 122.0241 112.4116 100.5703 112.8621 112.5204 110.471 107.5821 122.7199 121.2673 115.9825 126.806 126.6919 106.4667 109.2273 110.0944 110.8061 108.822 109.1186 108.7376 129.3354 125.703 104.9605 121.7577 114.8051 123.4362 122.3552 118.9278 118.7067 118.0178 120.7374 121.2446 118.882 120.4325 120.6852 118.8217 119.8635 121.3143 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 11 11 11 17 17 17 7 7 17 17 11 11 21 21 9 9 21 21 5 5 9 9 10 10 5 5 8 8 10 10 5 5 5 8 8 8 9 9 9 7 7 13 13 7 7 12 12 1 1 8 8 8 8 22 22 12 12 23 23 13 13 24 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 7 7 7 11 11 11 11 9 9 9 9 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 9 10 8 9 10 4 6 4 6 3 7 3 7 4 5 4 5 12 13 12 13 12 13 3 6 3 6 3 6 18 19 20 18 19 20 18 19 20 1 14 1 14 15 22 15 22 16 23 16 23 16 24 16 24 2 15 2 15 2 14 2 -118.9774 0.9179 115.2587 60.0019 179.8972 -65.7619 179.8508 -0.5023 0.8577 -179.4954 -177.151 0.7894 0.6911 178.6314 179.4397 -0.224 1.5371 -178.1266 -53.5537 128.5293 -166.2476 15.8355 73.4983 -104.4187 176.9686 -0.9748 -63.2145 118.8421 58.6926 -119.2508 -169.2302 -49.7956 70.5312 63.9677 -176.5977 -56.2709 -59.2045 60.2301 -179.443 0.3398 -179.2838 178.3592 -1.2644 179.1364 0.3189 1.0859 -177.7317 -179.0288 0.8731 0.6186 -179.4795 -0.2867 179.9117 178.5333 -1.2682 -179.9912 0.2692 0.1075 -179.6322 179.8367 -0.4263 -0.3623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.02519999999987 AuxInfo=1/0/N:10,15,13,14,16,8,12,9,11,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:24ClClO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s6s7;s7;s4s5s6;s1s8;s8;s12;s13;s2s14s15;s5;s10;s10;s10;s6;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382461 0.000000 5.385833 6.807087 0.000000 5.441895 8.485287 4.585037 0.000000 3.270577 6.712206 3.477330 2.338473 0.000000 5.276431 7.602636 2.319603 2.325402 2.225606 0.000000 3.096388 6.036515 2.451634 3.558690 1.456377 2.369203 0.000000 2.724465 4.514828 3.075260 4.558185 2.458543 3.465146 1.522167 0.000000 4.625873 6.731186 1.224151 3.453913 2.285057 1.374824 1.536298 2.532428 0.000000 3.125496 6.873541 3.056557 4.440179 2.434664 3.339864 1.534039 2.598388 2.475271 0.000000 4.662838 7.618646 3.452508 1.223186 1.395677 1.376181 2.382019 3.469835 2.274211 3.361769 0.000000 1.725888 4.000492 4.423033 5.342336 3.145824 4.686444 2.551269 1.396988 3.851276 3.181842 4.394252 0.000000 4.016140 3.999935 2.895009 5.147741 3.447109 3.721680 2.509328 1.396894 2.765850 3.678285 4.078494 2.416180 0.000000 2.690580 2.703948 5.344393 6.478494 4.421825 5.806534 3.828267 2.419442 4.945132 4.498737 5.579186 1.394818 2.789866 0.000000 4.515449 2.703032 4.169056 6.319078 4.641048 5.060138 3.800473 2.419394 4.156028 4.862527 5.334125 2.789819 1.394876 2.416055 0.000000 3.993111 1.721063 5.241413 6.904132 5.037354 5.961377 4.315523 2.793764 5.067090 5.196119 5.974950 2.416061 2.416109 1.394952 1.394930 0.000000 2.790994 6.762746 4.442847 2.678528 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3.780566 0.000000 2.828715 2.851656 6.376436 7.227572 5.174427 6.759619 4.705775 3.405796 5.935964 5.204619 6.403977 2.156700 3.877886 1.088021 3.401414 2.154708 4.904523 5.066612 6.297496 5.095354 7.682266 4.955859 0.000000 5.602463 2.864492 4.544675 6.957399 5.494445 5.576201 4.656123 3.399218 4.726063 5.750799 6.007054 3.876785 2.147172 3.405957 1.087058 2.162550 5.955074 5.525018 6.506376 6.415327 6.076787 2.385384 4.305538 0.000000 0.7264140 0.2678295 0.2317070 -14.03723 -10.04720 -10.03600 -9.99044 -9.98904 -9.98267 -9.95070 -9.94082 -9.93205 -9.93141 -9.90760 -9.21998 -9.20578 -7.04521 -7.03196 -7.03121 -7.03118 -7.01766 -7.01698 -1.02167 -0.99320 -0.92585 -0.87185 -0.85277 -0.83899 -0.78744 -0.73762 -0.70496 -0.68312 -0.63797 -0.61818 -0.59259 -0.58500 -0.55602 -0.50394 -0.49540 -0.47898 -0.46586 -0.45301 -0.44382 -0.42527 -0.41732 -0.40146 -0.39721 -0.38992 -0.37926 -0.37464 -0.36590 -0.35780 -0.35250 -0.34889 -0.34208 -0.30432 -0.29897 -0.28810 -0.26753 -0.25339 -0.25103 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31.43257 31.50421 41.52662 41.55400 217.73986 217.83170 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73858 -100.72473 -18.77350 -18.75205 -14.06610 -14.03723 -10.04720 -10.03600 -9.99044 -9.98904 -9.98267 -9.95070 -9.94082 -9.93205 -9.93141 -9.90760 -9.21998 -9.20578 -7.04521 -7.03196 -7.03121 -7.03118 -7.01766 -7.01698 -1.02167 -0.99320 -0.92585 -0.87185 -0.85277 -0.83899 -0.78744 -0.73762 -0.70496 -0.68312 -0.63797 -0.61818 -0.59259 -0.58500 -0.55602 -0.50394 -0.49540 -0.47898 -0.46586 -0.45301 -0.44382 -0.42527 -0.41732 -0.40146 -0.39721 -0.38992 -0.37926 -0.37464 -0.36590 -0.35780 -0.35250 -0.34889 -0.34208 -0.30432 -0.29897 -0.28810 -0.26753 -0.25339 -0.25103 -0.24284 -0.23117 -0.22639 -0.07440 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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 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 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 0.74382 1.22404 0.97460 1.00922 1.08910 0.92786 1.80171 1.78552 1.80176 0.22683 0.22806 0.22724 0.91593 0.71173 0.91228 0.90631 0.57280 0.93501 0.74382 1.22404 0.97442 1.00982 1.08966 0.92291 1.78432 1.80321 1.80133 0.22818 0.22679 0.22753 0.69618 0.93491 0.90432 0.54367 0.93494 0.93437 1.13246 0.85919 0.97232 0.84890 1.19835 1.12481 1.07931 0.39577 0.27004 0.31401 1.13246 0.85925 0.97333 0.82705 1.11087 1.24587 1.05126 0.32484 0.40613 0.28258 1.15908 0.83120 0.81499 0.72580 1.04504 1.02054 1.07174 0.25761 0.24306 0.25026 1.15908 0.83109 0.83463 0.68158 1.06610 1.02768 1.07132 0.25304 0.18804 0.24448 1.17430 0.81379 0.73261 0.57357 0.88142 0.86404 0.84928 0.00540 0.05098 0.00588 1.17430 0.81384 0.75302 0.33313 0.88603 0.92005 0.81555 -0.19364 -0.35576 0.19407 1.17445 0.81387 0.79248 0.22471 0.82626 0.89508 0.79939 0.12089 0.14116 0.10148 1.17420 0.81423 0.72576 0.69631 0.93722 0.92964 0.86480 0.23107 0.20544 0.12892 1.17438 0.81441 0.79174 0.09147 0.85067 0.84725 0.84619 0.13851 0.19668 0.10787 1.17431 0.81380 0.74119 0.70435 0.94681 0.81228 0.85419 0.12344 -0.03362 0.24688 1.17434 0.81395 0.75571 0.55526 0.93523 0.94120 0.76262 0.06568 0.12559 0.20550 1.17431 0.81399 0.74982 0.50114 0.91392 0.93150 0.79843 0.04296 0.07800 0.19279 1.17434 0.81401 0.75177 0.51865 0.91684 0.93742 0.78202 0.01516 0.11410 0.22407 1.17436 0.81397 0.75295 0.62067 0.81068 0.96003 0.83209 -0.04746 0.02721 0.22791 0.48528 0.17045 0.50978 0.24248 0.51303 0.24374 0.51069 0.24456 0.48237 0.15683 0.51614 0.21514 0.51107 0.21292 0.51507 0.22231 1.0134 -0.3633 1.0646 1.5141 -113.5672 -101.7868 -114.2042 -4.4918 -7.5608 -7.9683 -3.7144 8.0659 -4.3515 -4.4918 -7.5608 -7.9683 -101.7715 42.0365 13.5087 -34.7712 36.9987 35.9273 -16.9657 9.8610 -18.0944 18.1677 -4286.2910 -1220.2796 -644.5368 -187.0424 -52.5793 6.8363 18.5772 32.7107 31.7698 -832.3639 -891.2434 -330.0109 -36.9941 43.7747 -10.5153 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:10,15,13,14,16,8,12,9,11,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:24ClClO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s6s7;s7;s4s5s6;s1s8;s8;s12;s13;s2s14s15;s5;s10;s10;s10;s6;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.506911 0.000000 5.689096 7.119640 0.000000 5.158275 8.743289 4.710063 0.000000 3.117307 6.929946 3.574467 2.383356 0.000000 5.222340 7.816721 2.364994 2.393642 2.238240 0.000000 3.235813 6.215156 2.528308 3.628663 1.481695 2.371960 0.000000 2.855676 4.666392 3.200796 4.648542 2.518814 3.491766 1.548886 0.000000 4.774614 6.966596 1.255353 3.555426 2.347512 1.388687 1.569193 2.592921 0.000000 3.494289 6.903691 3.072939 4.634516 2.531642 3.438678 1.556283 2.550909 2.521857 0.000000 4.444654 7.839837 3.570938 1.251393 1.384769 1.436932 2.412190 3.520634 2.362255 3.502836 0.000000 1.841978 4.085638 4.607676 5.269739 3.107302 4.648973 2.604968 1.418381 3.923258 3.277215 4.312530 0.000000 4.141042 4.104261 3.038557 5.504150 3.681798 3.948718 2.589180 1.421184 2.920050 3.535103 4.372771 2.407859 0.000000 2.747551 2.782102 5.582932 6.470787 4.448493 5.833303 3.914850 2.488502 5.067893 4.555937 5.566707 1.407442 2.818524 0.000000 4.637909 2.795736 4.349757 6.666626 4.872214 5.280505 3.899861 2.481099 4.320461 4.744056 5.613455 2.798887 1.410731 2.451724 0.000000 4.069681 1.815970 5.453020 7.068753 5.162433 6.073671 4.399195 2.850457 5.202874 5.143958 6.100292 2.412518 2.425290 1.406819 1.405750 0.000000 2.483871 6.967531 4.541793 2.721815 1.019289 3.216856 2.212167 2.912817 3.340522 2.963405 2.111176 3.023058 4.226217 4.328222 5.252793 5.274264 0.000000 4.238848 6.792146 2.805662 5.501739 3.459600 3.917474 2.183911 2.814523 2.730612 1.103074 4.308873 3.673582 3.401100 4.761163 4.545243 5.104811 3.987669 0.000000 4.199680 7.985305 3.332310 4.401814 2.723523 3.365817 2.195688 3.510039 2.752883 1.103885 3.404312 4.255240 4.480729 5.587861 5.761840 6.209710 3.173047 1.794727 0.000000 2.797003 6.719101 4.110597 5.126110 2.890525 4.322065 2.203357 2.775601 3.499342 1.101995 4.095158 2.996745 3.932421 4.222617 4.938394 5.039922 2.947816 1.796506 1.792904 0.000000 6.229931 8.566436 2.723877 2.712691 3.210441 1.020492 3.364191 4.418339 2.139047 4.339874 2.159015 5.614948 4.683642 6.743125 5.974734 6.873043 4.149662 4.715217 4.151690 5.277076 0.000000 5.022988 4.955892 2.245598 5.513365 3.948008 3.592437 2.778257 2.172050 2.499405 3.687012 4.362256 3.404543 1.093183 3.911362 2.160259 3.410467 4.689023 3.391310 4.481794 4.339692 4.159574 0.000000 2.835028 2.923673 6.625779 7.108979 5.138172 6.736360 4.783257 3.471715 6.045734 5.305415 6.307142 2.178480 3.910852 1.092375 3.445233 2.183266 4.822847 5.583229 6.301708 4.788785 7.667918 5.003681 0.000000 5.730798 2.937286 4.715177 7.431353 5.786937 5.880070 4.767791 3.466850 4.916699 5.595517 6.388249 3.892100 2.178928 3.442431 1.093240 2.177120 6.249455 5.258610 6.579810 5.883510 6.447390 2.489709 4.350318 0.000000 0.7060727 0.2563370 0.2196446 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= 185 185 185 185 185 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 7260 NPrTT= 36404 LenC2= 6443 LenP2D= 21323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.76D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1564.57148461018 -1564.40086333092 0.170621279258 -1564.82921631510 -0.428352984183 -1564.91045681796 -0.081240502859 -1564.95791286610 -0.047456048138 -1564.96687679334 -0.008963927246 -1564.96760315176 -0.000726358418 -1564.96766373928 -0.000060587514 -1564.96767554734 -0.000011808062 -1564.96767918232 -0.000003634986 -1564.96767888453 0.000000297789 -1564.96767942000 -0.000000535467 -1564.96767965032 -0.000000230319 -1564.96767970593 -0.000000055609 -1564.96767970858 -0.000000002650 -1564.96767970878 -0.000000000200 -1564.96767970876 0.000000000015 -1564.96767970881 -0.000000000049 -1564.96767971 18 1.560619802472e+03 -6.312268354864e+03 1.876127323151e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.98709996e-01 -1.42949573e-01 4.18840043e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.008338204 -0.044610045 0.004249861 0.042103965 0.005625309 -0.009761397 0.004659632 0.036904946 0.028720487 -0.032186484 -0.011215703 -0.035150725 -0.008377691 -0.000717367 -0.011836922 -0.000095366 0.019315609 0.011151439 -0.008477782 -0.010764732 -0.005571049 -0.022551863 0.005576090 0.011500045 0.003481303 -0.007629656 -0.000468854 -0.001091181 0.001232471 0.019859700 0.022235325 -0.031754097 -0.000683641 0.014415920 0.033310054 -0.005655420 0.015318512 0.005735540 -0.009102817 0.009546701 -0.012166660 -0.000857827 0.004242188 0.009976544 -0.003347248 -0.029071685 -0.002473302 0.007613290 -0.002241649 -0.001766609 -0.001891550 0.003217625 0.001733240 0.003781484 -0.004697512 0.004040825 -0.000583227 0.004261964 -0.003520519 -0.004204974 -0.004028731 0.002451614 -0.001406738 -0.008208793 0.000468607 0.004988651 0.002511284 -0.003662547 -0.000170119 0.003372521 0.003910386 -0.001172448 0.044610045 0.014635180 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1564.99461367546 -1564.99466671476 -0.000053039295 -1564.99466659538 0.000000119378 -1564.99466704539 -0.000000450007 -1564.99466718718 -0.000000141793 -1564.99466720200 -0.000000014825 -1564.99466720381 -0.000000001804 -1564.99466720386 -0.000000000053 -1564.99466720385 0.000000000006 -1564.99466720385 0.000000000006 -1564.99466720 10 1.559418092844e+03 -6.254466861962e+03 1.847902339019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378582. IVT= 131494 IEndB= 131494 NGot= 402653184 MDV= 230869035 LenX= 230869035 LenY= 230831730 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= 18528 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.81398 0.75073 0.65955 0.76636 0.94896 0.82013 -0.03461 -0.02082 0.23091 0.48052 0.17398 0.50601 0.23860 0.50858 0.25354 0.50803 0.25154 0.48112 0.16370 0.50800 0.20434 0.50639 0.20730 0.50988 0.22530 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 Cl Cl O O N N C C C C C C C C C C H H H H H H H H -0.059701 -0.028934 -0.226756 -0.223696 -0.407826 -0.393724 0.031504 0.632227 0.156479 -0.678745 0.167214 -0.322774 -0.364503 -0.217117 -0.227133 -0.109679 0.345498 0.255385 0.237881 0.240429 0.355181 0.287657 0.286313 0.264819 0.00000 4.63754755e-01 -4.23154086e-02 6.00813930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1787 -0.1076 1.5271 1.9321 -115.7123 -104.6817 -113.6640 -3.8227 -6.5528 -7.2068 -4.3596 6.6709 -2.3113 -3.8227 -6.5528 -7.2068 -103.0793 51.3520 37.1470 -23.4623 43.0483 38.9829 -16.4940 17.6216 -6.9359 25.7389 -4542.8955 -1308.2513 -637.3769 -203.0383 -43.0615 13.4864 -63.0429 31.7221 -61.3419 -890.2271 -928.5010 -342.7634 -78.3736 47.4848 -26.5670 0 -1564.9946672 4.851E-9 9.457E-5 -3.2412853,4.9596873,-1.718402,-2.8420793,-4.8718768,-5.3580823 C01 [X(C10H8Cl2N2O2)] 0.4637548 -0.0423154 0.6008139 @ -0.000050064 0.000004382 -0.000008394 0.000085914 -0.000000871 -0.000019366 0.000033145 0.000044787 0.000047934 -0.000192778 -0.000108356 0.000057210 -0.000144008 -0.000008481 0.000132404 -0.000098874 0.000009852 0.000080803 -0.000123959 -0.000109159 0.000096610 -0.000068987 0.000174714 -0.000003503 -0.000000714 0.000066892 -0.000072811 -0.000051872 -0.000048514 -0.000020152 0.000516768 0.000112781 -0.000300359 0.000044742 -0.000094843 -0.000012316 0.000072318 -0.000052641 -0.000035431 0.000015057 -0.000048867 -0.000022960 0.000064282 0.000008991 0.000036019 -0.000127226 0.000064118 0.000025184 -0.000000030 -0.000008679 -0.000003874 0.000004310 -0.000001437 -0.000012420 0.000052301 0.000043429 0.000022265 -0.000003316 0.000012445 -0.000028789 0.000005873 -0.000051506 0.000048289 -0.000021628 0.000002870 0.000004446 -0.000011644 0.000011879 0.000020945 0.000000390 -0.000023786 -0.000031736 251.02519999999987 AuxInfo=1/0/N:10,15,13,14,16,8,12,9,11,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:24ClClO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s6s7;s7;s4s5s6;s1s8;s8;s12;s13;s2s14s15;s5;s10;s10;s10;s6;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000047368 EM64L-G09RevD.01 13-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H8Cl2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 251.02519999999987 0 1 AuxInfo=1/0/N:10,15,13,14,16,8,12,9,11,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:24ClClO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s6s7;s7;s4s5s6;s1s8;s8;s12;s13;s2s14s15;s5;s10;s10;s10;s6;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29927.inp" -scrdir="/scratch/" chk=000047368-Freq.chk nprocshared=8 mem=31GB #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 000047368 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 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 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000532 0.000106 0.012204 0.003401 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.775311e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1282.1517655935 192 440 192 66 66 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 24 24 24 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 0 251.02519999999987 AuxInfo=1/0/N:10,15,13,14,16,8,12,9,11,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:24ClClO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s6s7;s7;s4s5s6;s1s8;s8;s12;s13;s2s14s15;s5;s10;s10;s10;s6;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.506910 0.000000 5.689096 7.119639 0.000000 5.158276 8.743288 4.710063 0.000000 3.117306 6.929946 3.574467 2.383357 0.000000 5.222341 7.816721 2.364993 2.393643 2.238241 0.000000 3.235813 6.215156 2.528307 3.628664 1.481695 2.371960 0.000000 2.855676 4.666392 3.200795 4.648543 2.518813 3.491766 1.548887 0.000000 4.774614 6.966596 1.255352 3.555427 2.347513 1.388687 1.569193 2.592921 0.000000 3.494289 6.903691 3.072939 4.634517 2.531642 3.438678 1.556283 2.550909 2.521857 0.000000 4.444654 7.839836 3.570937 1.251394 1.384770 1.436932 2.412190 3.520633 2.362255 3.502836 0.000000 1.841978 4.085637 4.607676 5.269739 3.107302 4.648973 2.604968 1.418382 3.923259 3.277216 4.312530 0.000000 4.141042 4.104261 3.038557 5.504150 3.681798 3.948717 2.589180 1.421184 2.920050 3.535104 4.372770 2.407859 0.000000 2.747551 2.782101 5.582932 6.470788 4.448493 5.833304 3.914851 2.488503 5.067894 4.555938 5.566707 1.407442 2.818525 0.000000 4.637909 2.795736 4.349757 6.666626 4.872214 5.280504 3.899861 2.481098 4.320460 4.744056 5.613454 2.798887 1.410731 2.451725 0.000000 4.069680 1.815970 5.453019 7.068753 5.162432 6.073671 4.399195 2.850457 5.202873 5.143957 6.100291 2.412517 2.425290 1.406819 1.405750 0.000000 2.483871 6.967531 4.541793 2.721816 1.019289 3.216857 2.212168 2.912818 3.340523 2.963405 2.111176 3.023058 4.226217 4.328222 5.252793 5.274264 0.000000 4.238848 6.792146 2.805662 5.501739 3.459599 3.917474 2.183910 2.814523 2.730611 1.103074 4.308872 3.673583 3.401101 4.761163 4.545243 5.104811 3.987669 0.000000 4.199680 7.985304 3.332310 4.401815 2.723523 3.365818 2.195688 3.510039 2.752884 1.103885 3.404313 4.255240 4.480730 5.587861 5.761840 6.209710 3.173047 1.794727 0.000000 2.797003 6.719100 4.110597 5.126111 2.890524 4.322065 2.203357 2.775601 3.499342 1.101995 4.095158 2.996746 3.932422 4.222618 4.938394 5.039921 2.947815 1.796506 1.792903 0.000000 6.229931 8.566437 2.723876 2.712690 3.210442 1.020491 3.364191 4.418339 2.139047 4.339873 2.159015 5.614948 4.683642 6.743126 5.974734 6.873043 4.149662 4.715216 4.151691 5.277076 0.000000 5.022989 4.955892 2.245599 5.513365 3.948009 3.592437 2.778258 2.172050 2.499405 3.687013 4.362256 3.404544 1.093183 3.911363 2.160258 3.410466 4.689024 3.391310 4.481795 4.339693 4.159575 0.000000 2.835027 2.923673 6.625779 7.108979 5.138171 6.736360 4.783257 3.471715 6.045734 5.305415 6.307141 2.178480 3.910853 1.092374 3.445233 2.183266 4.822847 5.583229 6.301708 4.788785 7.667918 5.003681 0.000000 5.730798 2.937286 4.715177 7.431353 5.786936 5.880069 4.767791 3.466850 4.916698 5.595517 6.388248 3.892100 2.178927 3.442431 1.093240 2.177120 6.249456 5.258610 6.579810 5.883510 6.447390 2.489708 4.350318 0.000000 C10H8Cl2N2O2 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 0 251.02519999999987 AuxInfo=1/0/N:10,15,13,14,16,8,12,9,11,7,2,1,6,5,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1,16.1/rA:24ClClO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;;s5;s7;s3s6s7;s7;s4s5s6;s1s8;s8;s12;s13;s2s14s15;s5;s10;s10;s10;s6;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7060727 0.2563370 0.2196446 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= 7260 NPrTT= 36404 LenC2= 6443 LenP2D= 21323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.76D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1564.62037744457 -1563.89607632594 0.724301118635 -1564.52760535347 -0.631529027537 -1564.96176210135 -0.434156747873 -1564.97229320515 -0.010531103805 -1564.99290450629 -0.020611301142 -1564.99412877166 -0.001224265367 -1564.99452831909 -0.000399547426 -1564.99460395221 -0.000075633126 -1564.99462018016 -0.000016227950 -1564.99462201878 -0.000001838622 -1564.99468446913 -0.000062450350 -1564.99468465983 -0.000000190695 -1564.99468447532 0.000000184506 -1564.99468481886 -0.000000343535 -1564.99468482318 -0.000000004327 -1564.99468482374 -0.000000000560 -1564.99468482388 -0.000000000139 -1564.99468482388 0.000000000004 -1564.99468482389 -0.000000000014 -1564.99468482 20 1.559418241524e+03 -6.254467177385e+03 1.847902485444e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379278. IVT= 132190 IEndB= 132190 NGot= 4160749568 MDV= 3988964723 LenX= 3988964723 LenY= 3988927418 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= 18528 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254465. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.11D-14 1.33D-09 XBig12= 3.17D+02 5.88D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.11D-14 1.33D-09 XBig12= 7.10D+01 1.43D+00. 72 vectors produced by pass 2 Test12= 1.11D-14 1.33D-09 XBig12= 6.00D-01 1.06D-01. 72 vectors produced by pass 3 Test12= 1.11D-14 1.33D-09 XBig12= 8.52D-04 3.10D-03. 64 vectors produced by pass 4 Test12= 1.11D-14 1.33D-09 XBig12= 2.31D-07 3.99D-05. 16 vectors produced by pass 5 Test12= 1.11D-14 1.33D-09 XBig12= 4.26D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.33D-09 XBig12= 7.46D-15 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 371 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.978 9.759 144.361 -3.359 -3.558 93.240 323.694 27.002 307.199 -15.120 -22.092 164.613 (Enter /mnt/data/applications/G09/g09/l716.exe) PT996S 2017-05-13T01:07:39.000+02:00 -100.73792 -100.72400 -18.77927 -18.76130 -14.06822 -14.04829 -10.05556 -10.04350 -10.00544 -10.00326 -9.99544 -9.96612 -9.95287 -9.94476 -9.94329 -9.91657 -9.21701 -9.20298 -7.04253 -7.02920 -7.02890 -7.02882 -7.01497 -7.01452 -1.00512 -0.97987 -0.91613 -0.85723 -0.84213 -0.81402 -0.78072 -0.74160 -0.70772 -0.68587 -0.63421 -0.61509 -0.59031 -0.58257 -0.55679 -0.50498 -0.48888 -0.47495 -0.45683 -0.44923 -0.44004 -0.42667 -0.41625 -0.40009 -0.39396 -0.38722 -0.37967 -0.37310 -0.36837 -0.35832 -0.35262 -0.35041 -0.33420 -0.30423 -0.30173 -0.28832 -0.26653 -0.25847 -0.25518 -0.24782 -0.24180 -0.23175 -0.08305 -0.07705 -0.07304 -0.06157 -0.01949 -0.00709 0.04085 0.05212 0.07640 0.07954 0.09257 0.09924 0.10833 0.12462 0.12543 0.13760 0.14526 0.15164 0.16014 0.16529 0.18770 0.19933 0.20543 0.21127 0.21741 0.23157 0.24154 0.25919 0.26087 0.26936 0.27885 0.29987 0.31057 0.31369 0.31857 0.33093 0.33273 0.33956 0.34462 0.35409 0.37044 0.37133 0.38683 0.39252 0.39995 0.40744 0.42055 0.42301 0.43996 0.45194 0.47263 0.48546 0.49365 0.50574 0.51774 0.52622 0.54331 0.55023 0.56972 0.57988 0.59719 0.62462 0.63242 0.64237 0.66736 0.67564 0.68480 0.69157 0.71444 0.73354 0.74921 0.77237 0.77702 0.78498 0.79679 0.81706 0.84836 0.85908 0.86807 0.87850 0.89635 0.91956 0.94031 0.95654 0.97815 0.98871 1.00526 1.05377 1.08496 1.09571 1.12916 1.15117 1.16647 1.17956 1.19160 1.25085 1.31276 1.37081 1.42350 1.47240 1.62827 1.71184 5.85367 5.86842 5.87960 5.88758 5.88950 5.93558 8.76981 8.84658 22.24646 22.36168 22.45072 22.48848 22.54313 22.59062 22.62288 22.65426 22.66185 22.75079 31.42093 31.49445 41.51836 41.54068 217.66692 217.75913 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 Cl Cl O O N N C C C C C C C C C C H H H H H H H H -0.059691 -0.028881 -0.226727 -0.223638 -0.407928 -0.393693 0.031685 0.632047 0.156420 -0.678666 0.167109 -0.322838 -0.364455 -0.216885 -0.227059 -0.109809 0.345494 0.255378 0.237855 0.240430 0.355163 0.287633 0.286261 0.264796 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 -0.059691 -0.028881 -0.226727 -0.223638 -0.062434 -0.038530 0.031685 0.632047 0.156420 0.054997 0.167109 -0.322838 -0.076822 0.069377 0.037737 -0.109809 0.00000 -4.39118292e-01 -1.46189950e-02 6.20229575e-01 1.90978310e+02 9.75911560e+00 1.44361069e+02 -3.35866062e+00 -3.55782375e+00 9.32403237e+01 -3.8709 -0.0005 0.0012 0.0024 3.5961 8.9463 36.6469 62.4376 93.9058 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.6237 62.4217 93.8989 128.7917 163.9345 167.0376 184.6063 195.7618 212.3530 224.0966 255.6759 272.0879 341.2581 370.9522 381.4117 423.7416 437.5680 459.4078 513.3910 542.5111 565.7814 603.0049 617.1076 649.5318 655.8486 679.9395 712.1725 720.7035 744.6859 753.5777 835.0578 864.8999 866.5575 946.8935 968.3509 974.3066 1010.5694 1065.1960 1093.4857 1096.1877 1134.0422 1155.0341 1210.3076 1233.5011 1275.0001 1308.8029 1318.2887 1340.5743 1361.3703 1377.2712 1390.2548 1457.6766 1466.4749 1474.0462 1561.5859 1592.3067 1674.0842 1724.9517 2999.2310 3102.7904 3114.9967 3162.0894 3180.3869 3184.5330 3584.7659 3587.6760 13.6708 6.0114 6.2512 9.1562 6.6383 8.7195 14.6779 4.5108 6.2326 1.0803 7.5437 4.1068 5.4742 10.9434 7.0864 4.6892 5.6774 4.8405 6.2113 1.1388 3.8345 9.6663 4.5059 1.4693 6.7677 3.3655 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