Gaussian 09 GINC-KIMIK2079 CBGUSER 000250367 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 241.01049999999987 0 1 AuxInfo=1/0/N:11,12,8,9,13,10,15,14,1,2,7,6,5,4,3/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,14.1,15.1/rA:28ClClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;s2s9;s10;s3s6s10;s4s7s13;s8;s8;s9;s9;s11;s11;s12;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17568.inp" -scrdir="/scratch/" chk=000250367.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 000250367 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 11 12 14 15 8 9 10 14 25 26 15 27 28 11 16 17 12 18 19 13 14 20 21 22 23 15 24 1.7877 1.7862 1.2159 1.2255 1.4864 1.4896 1.3814 1.3883 1.0058 1.0108 1.4017 1.0094 1.0018 1.5306 1.1146 1.1279 1.5312 1.1173 1.1154 1.3581 1.5369 1.1074 1.1055 1.1151 1.1058 1.4659 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 14 14 25 15 15 27 5 5 5 11 11 16 5 5 5 12 12 18 5 5 13 1 1 1 8 8 20 2 2 2 9 9 22 10 10 15 3 3 6 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 25 26 26 27 28 28 11 16 17 16 17 17 12 18 19 18 19 19 13 14 14 8 20 21 20 21 21 9 22 23 22 23 23 15 24 24 6 10 10 7 13 13 114.7727 122.8803 120.2395 122.8665 119.6798 116.6199 119.1331 123.1209 116.3097 109.0947 109.9334 111.6421 110.531 110.7686 104.8218 111.7818 108.4121 110.3146 110.6173 110.288 105.2097 130.75 115.0934 113.9821 108.0104 107.8388 107.8879 112.0074 112.4324 108.4839 107.7696 108.1434 108.2694 111.8684 112.7344 107.9077 128.6846 118.1648 112.8993 121.5282 123.5736 114.8971 118.0134 126.4653 115.5213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 25 25 26 26 27 27 28 28 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 14 14 5 5 13 13 10 10 24 24 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 16 17 11 16 17 12 18 19 12 18 19 13 14 13 14 3 10 3 10 4 13 4 13 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 15 24 15 24 3 6 3 6 4 7 4 7 -111.6444 9.7099 125.6001 84.8634 -153.7823 -37.8921 -87.8673 34.3194 149.033 76.0983 -161.7149 -47.0014 -9.7965 175.3649 -172.4209 12.7405 -174.3278 6.0403 -5.1434 175.2247 6.9782 -173.0065 172.7853 -7.1994 169.6014 -71.7886 50.6778 48.6112 167.2212 -70.3124 -67.1216 51.4885 173.9549 170.5456 -70.7051 51.1256 49.6318 168.3811 -69.7882 -66.3397 52.4097 174.2404 14.5906 -171.6178 -170.5252 3.2663 -80.6344 98.989 103.6434 -76.7332 41.475 -138.5418 -132.5844 47.3988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 136 168 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= 7750 NPrTT= 38027 LenC2= 6954 LenP2D= 22459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.06D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00323 0.00352 0.00474 0.00613 0.00846 0.01052 0.01432 0.01660 0.01708 0.01795 0.01844 0.01915 0.02611 0.02735 0.04485 0.04792 0.04878 0.05094 0.05366 0.05442 0.05518 0.05679 0.05776 0.05946 0.09129 0.09468 0.12696 0.13080 0.15527 0.15678 0.15950 0.15985 0.16005 0.16017 0.16040 0.16124 0.16254 0.21420 0.22112 0.22222 0.22367 0.22914 0.23915 0.24467 0.24840 0.25130 0.25369 0.25610 0.27201 0.27878 0.29024 0.29428 0.29796 0.30819 0.31841 0.32047 0.32238 0.32632 0.32876 0.33018 0.33088 0.33198 0.34329 0.34727 0.36238 0.40538 0.45359 0.45821 0.46063 0.46706 0.47355 0.48560 0.53078 0.62039 0.83904 0.95054 1.21934 RFO step: Lambda=-2.23289397D-08. 1 2 0.00151683 0.00000066 0.00000030 0.00000004 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 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 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 3.56127 3.57268 2.39302 2.41844 2.81033 2.81491 2.61833 2.61168 1.92531 1.92921 2.63800 1.92550 1.92286 2.90996 2.08601 2.08641 2.90710 2.08771 2.08137 2.63811 2.90089 2.07829 2.08176 2.07416 2.07910 2.79264 2.07275 1.99282 2.15938 2.12745 2.12104 2.07179 2.09036 2.05026 2.14876 2.08404 1.91223 1.89140 1.92330 1.91244 1.91505 1.90922 1.93629 1.88597 1.94592 1.91082 1.90811 1.87539 2.30315 2.00799 1.97146 1.90503 1.84535 1.84253 1.95540 1.97236 1.93493 1.89184 1.85823 1.84535 1.94352 1.96409 1.95383 2.32577 1.97434 1.97637 2.13709 2.14457 2.00129 2.07553 2.22086 1.98621 -1.57450 0.51143 2.59995 1.47823 -2.71903 -0.63050 -1.58367 0.51115 2.56831 1.64497 -2.54339 -0.48624 0.11517 -3.06635 -3.12193 -0.02026 3.09960 -0.06480 -0.04221 3.07658 0.03753 -3.06979 -3.12152 0.05435 3.00272 -1.24271 0.95827 0.92976 2.96752 -1.11469 -1.16674 0.87102 3.07200 3.00097 -1.24375 0.96641 0.92101 2.95948 -1.11354 -1.12912 0.90934 3.11951 0.20030 -3.07694 -2.90202 0.10393 -1.06743 2.09708 2.04192 -1.07675 0.19000 -2.98928 -2.81583 0.28808 -0.00005 -0.00004 0.00005 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00007 0.00002 -0.00002 0.00002 0.00005 -0.00003 0.00001 0.00000 0.00001 0.00004 0.00002 0.00000 -0.00008 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00008 -0.00001 0.00001 0.00013 -0.00013 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00002 0.00006 -0.00005 0.00005 0.00004 -0.00010 0.00001 -0.00001 0.00002 -0.00015 0.00003 0.00003 0.00008 0.00001 -0.00002 0.00002 0.00007 0.00006 0.00002 -0.00008 0.00002 -0.00009 0.00007 0.00003 0.00002 0.00004 -0.00004 -0.00011 0.00003 0.00001 -0.00005 -0.00002 -0.00002 0.00003 0.00001 0.00009 -0.00009 0.00005 0.00010 0.00011 0.00023 0.00028 0.00029 0.00045 0.00050 0.00052 0.00025 0.00031 0.00033 -0.00120 -0.00098 -0.00099 -0.00077 -0.00022 -0.00024 0.00007 0.00005 0.00007 -0.00004 0.00007 -0.00005 -0.00034 -0.00026 -0.00043 -0.00034 -0.00026 -0.00043 -0.00031 -0.00024 -0.00040 -0.00012 -0.00002 -0.00017 -0.00017 -0.00006 -0.00021 -0.00030 -0.00019 -0.00034 0.00014 0.00008 -0.00008 -0.00014 -0.00013 -0.00011 0.00005 0.00007 0.00035 0.00048 0.00041 0.00053 -0.00012 -0.00008 0.00003 -0.00001 -0.00005 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00004 0.00000 -0.00007 0.00005 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00005 0.00001 0.00001 -0.00001 0.00005 0.00005 -0.00007 0.00001 -0.00005 0.00006 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00004 -0.00005 -0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00025 0.00023 0.00026 0.00036 0.00034 0.00037 0.00036 0.00029 0.00024 0.00025 0.00018 0.00013 -0.00038 -0.00057 -0.00026 -0.00045 0.00004 0.00002 0.00000 -0.00001 -0.00005 -0.00002 -0.00017 -0.00014 -0.00032 -0.00029 -0.00034 -0.00027 -0.00024 -0.00029 -0.00032 -0.00029 -0.00034 -0.00008 -0.00006 -0.00013 0.00000 0.00002 -0.00004 0.00001 0.00003 -0.00004 -0.00013 -0.00012 0.00005 0.00006 0.00029 0.00031 0.00013 0.00015 -0.00001 -0.00004 -0.00002 -0.00005 -0.00025 -0.00016 0.00005 -0.00003 -0.00003 0.00006 -0.00005 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00006 0.00018 -0.00010 0.00002 -0.00004 0.00003 -0.00004 0.00000 0.00003 0.00005 -0.00009 0.00006 0.00005 -0.00012 0.00006 0.00004 -0.00004 -0.00013 -0.00001 0.00009 0.00007 0.00003 -0.00001 -0.00002 0.00010 0.00007 0.00004 -0.00009 0.00000 -0.00010 0.00009 0.00006 0.00006 -0.00001 -0.00006 -0.00012 0.00007 -0.00001 -0.00006 -0.00002 -0.00004 0.00007 0.00002 0.00008 -0.00009 0.00030 0.00033 0.00037 0.00059 0.00062 0.00067 0.00081 0.00079 0.00077 0.00051 0.00048 0.00046 -0.00157 -0.00154 -0.00125 -0.00122 -0.00018 -0.00022 0.00007 0.00003 0.00003 -0.00006 -0.00010 -0.00019 -0.00066 -0.00056 -0.00077 -0.00060 -0.00050 -0.00071 -0.00063 -0.00053 -0.00074 -0.00020 -0.00008 -0.00030 -0.00016 -0.00004 -0.00026 -0.00029 -0.00016 -0.00038 0.00000 -0.00005 -0.00003 -0.00008 0.00016 0.00019 0.00018 0.00022 0.00034 0.00044 0.00039 0.00048 3.56102 3.57253 2.39307 2.41841 2.81030 2.81497 2.61828 2.61168 1.92531 1.92921 2.63805 1.92551 1.92286 2.90992 2.08602 2.08639 2.90710 2.08772 2.08136 2.63816 2.90083 2.07830 2.08178 2.07416 2.07911 2.79268 2.07274 1.99276 2.15956 2.12736 2.12106 2.07175 2.09038 2.05022 2.14876 2.08407 1.91229 1.89131 1.92336 1.91249 1.91493 1.90928 1.93633 1.88593 1.94579 1.91081 1.90820 1.87546 2.30318 2.00797 1.97145 1.90513 1.84543 1.84256 1.95531 1.97236 1.93483 1.89193 1.85829 1.84541 1.94351 1.96403 1.95371 2.32584 1.97433 1.97631 2.13707 2.14452 2.00136 2.07554 2.22094 1.98612 -1.57420 0.51176 2.60032 1.47882 -2.71841 -0.62984 -1.58286 0.51195 2.56908 1.64548 -2.54290 -0.48577 0.11359 -3.06789 -3.12318 -0.02148 3.09942 -0.06501 -0.04214 3.07661 0.03756 -3.06984 -3.12162 0.05416 3.00206 -1.24327 0.95750 0.92916 2.96702 -1.11540 -1.16737 0.87049 3.07126 3.00076 -1.24383 0.96611 0.92085 2.95944 -1.11380 -1.12941 0.90918 3.11913 0.20030 -3.07699 -2.90205 0.10385 -1.06728 2.09727 2.04211 -1.07653 0.19035 -2.98884 -2.81544 0.28856 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.004987 0.001517 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.515949e-08 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 11 12 14 15 8 9 10 14 25 26 15 27 28 11 16 17 12 18 19 13 14 20 21 22 23 15 24 1.8845 1.8906 1.2663 1.2798 1.4872 1.4896 1.3856 1.382 1.0188 1.0209 1.396 1.0189 1.0175 1.5399 1.1039 1.1041 1.5384 1.1048 1.1014 1.396 1.5351 1.0998 1.1016 1.0976 1.1002 1.4778 1.0969 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 9 14 14 25 15 15 27 5 5 5 11 11 16 5 5 5 12 12 18 5 5 13 1 1 1 8 8 20 2 2 2 9 9 22 10 10 15 3 3 6 4 4 7 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 9 10 10 25 26 26 27 28 28 11 16 17 16 17 17 12 18 19 18 19 19 13 14 14 8 20 21 20 21 21 9 22 23 22 23 23 15 24 24 6 10 10 7 13 13 114.1802 123.7234 121.8941 121.5267 118.7047 119.7686 117.4713 123.1148 119.4064 109.563 108.3692 110.1973 109.5748 109.7244 109.3904 110.9413 108.058 111.4931 109.482 109.3267 107.4522 131.961 115.0491 112.9565 109.1501 105.731 105.5691 112.0361 113.008 110.8634 108.3947 106.4687 105.7309 111.3554 112.534 111.9462 133.2569 113.1212 113.2377 122.4463 122.8745 114.6655 118.9189 127.2457 113.8015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 25 25 26 26 27 27 28 28 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 5 5 14 14 5 5 13 13 10 10 24 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 11 16 17 11 16 17 12 18 19 12 18 19 13 14 13 14 3 10 3 10 4 13 4 13 1 20 21 1 20 21 1 20 21 2 22 23 2 22 23 2 22 23 15 24 15 24 3 6 3 6 4 7 4 -90.2122 29.3028 148.9663 84.6962 -155.7888 -36.1253 -90.7375 29.287 147.1531 94.25 -145.7254 -27.8593 6.5985 -175.6888 -178.8734 -1.1607 177.5943 -3.7125 -2.4183 176.2749 2.1504 -175.8858 -178.8499 3.1139 172.0429 -71.2019 54.9047 53.2713 170.0264 -63.867 -66.8493 49.9058 176.0125 171.9427 -71.2618 55.3712 52.7701 169.5657 -63.8013 -64.694 52.1016 178.7345 11.4761 -176.2956 -166.2735 5.9548 -61.1594 120.1537 116.9936 -61.6933 10.8865 -171.273 -161.335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.01049999999987 AuxInfo=1/0/N:11,12,8,9,13,10,15,14,1,2,7,6,5,4,3/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,14.1,15.1/rA:28ClClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;s2s9;s10;s3s6s10;s4s7s13;s8;s8;s9;s9;s11;s11;s12;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.908255 0.000000 7.147915 4.275184 0.000000 4.089834 6.837365 5.134372 0.000000 4.020423 4.044860 3.160979 3.394319 0.000000 6.820550 5.554167 2.274044 5.411472 3.312383 0.000000 4.883677 8.251919 5.695245 2.253961 4.331684 5.147860 0.000000 2.688999 4.737265 4.544560 2.868375 1.486412 4.687662 4.158284 0.000000 4.869136 2.684162 3.114348 4.765340 1.489585 3.601805 5.809911 2.506754 0.000000 4.909921 4.845639 2.430543 3.128937 1.381358 2.466973 3.640403 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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 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22406 0.97371 1.01205 1.08184 0.92136 1.79719 1.79921 1.79222 0.22788 0.22768 0.22813 0.85150 0.87769 0.79023 0.84420 0.88439 0.72948 0.74381 1.22407 0.97368 1.01206 1.08088 0.92141 1.78905 1.79726 1.80240 0.22836 0.22783 0.22746 0.74992 0.85302 0.91775 0.66776 0.84282 0.95402 1.13243 0.85924 0.97046 0.84724 1.09599 1.03711 1.28111 0.24779 0.31596 0.41860 1.13241 0.85927 0.96687 0.84612 1.32077 1.03983 1.05961 0.45547 0.37604 0.19466 1.15917 0.83110 0.81619 0.73086 0.96469 1.03985 1.06983 0.12643 0.19416 0.21487 1.15915 0.83125 0.83116 0.71045 1.03643 1.13412 0.97247 0.28384 0.46470 0.17700 1.15916 0.83127 0.82861 0.72535 0.97127 1.18333 0.98649 0.19901 0.56532 0.18025 1.17432 0.81419 0.72875 0.67203 0.84700 0.94534 0.84294 0.08008 0.18081 0.13953 1.17437 0.81416 0.73427 0.64832 0.77969 0.90357 0.93895 0.07380 0.16416 0.16390 1.17435 0.81404 0.76716 0.28706 0.91562 0.83768 0.83354 -0.01420 -0.00086 0.06607 1.17436 0.81410 0.73143 0.77451 0.87630 0.90851 0.84710 0.15960 0.21452 0.12400 1.17435 0.81411 0.73049 0.78147 0.78040 0.91282 0.94473 0.09028 0.16787 0.23117 1.17416 0.81421 0.73354 0.48704 0.88440 0.90658 0.90185 0.06049 0.24828 0.26907 1.17450 0.81388 0.79280 0.27202 0.87072 0.77268 0.86123 0.11923 0.14863 0.08813 1.17451 0.81397 0.79402 0.22566 0.88815 0.74560 0.87389 0.10058 0.14813 0.03236 0.50886 0.24899 0.48905 0.17482 0.50739 0.24333 0.50946 0.22935 0.50933 0.19761 0.50958 0.22784 0.49749 0.17016 0.50896 0.21790 0.51207 0.24344 0.49643 0.17228 0.49257 0.17063 0.49443 0.17632 0.50340 0.19029 -2.2360 0.4004 6.6374 7.0154 -113.9537 -109.3796 -93.4248 8.3351 -6.6077 -1.1580 -8.3677 -3.7935 12.1612 8.3351 -6.6077 -1.1580 -139.1083 -110.5779 164.0648 -16.1980 -72.1610 85.5018 3.9381 -46.7941 51.3238 11.3425 -3576.4381 -1525.0857 -1101.2672 74.7855 -10.3630 21.8615 445.7491 37.5776 397.0670 -883.3951 -819.2947 -478.6970 160.1553 -49.2729 -23.5839 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 0 241.01049999999987 AuxInfo=1/0/N:11,12,8,9,13,10,15,14,1,2,7,6,5,4,3/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,14.1,15.1/rA:28ClClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;s2s9;s10;s3s6s10;s4s7s13;s8;s8;s9;s9;s11;s11;s12;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.874577 0.000000 7.176345 4.341652 0.000000 4.234822 7.233476 5.388051 0.000000 4.138724 4.148604 3.051198 3.425381 0.000000 6.947088 5.922179 2.321974 5.372362 3.466792 0.000000 5.898825 8.658417 5.702845 2.305303 4.656861 5.003973 0.000000 2.797623 4.853179 4.502403 2.895609 1.487164 4.774648 4.649906 0.000000 4.839067 2.788631 2.977569 4.873549 1.489588 3.808819 6.109016 2.499061 0.000000 5.026188 5.068007 2.463824 3.214834 1.385558 2.457087 3.770828 2.533653 2.513878 0.000000 1.884541 5.734360 5.416315 3.543126 2.473161 5.077583 4.937437 1.539886 3.285420 3.287614 0.000000 5.762504 1.890583 3.110381 5.403191 2.494695 4.725489 6.821960 3.312097 1.538372 3.373389 4.465726 0.000000 5.274487 6.410083 3.417695 2.472058 2.540724 2.958854 2.407849 3.153605 3.866467 1.396029 3.737247 4.638381 0.000000 6.386493 4.911463 1.266334 4.647339 2.465227 1.382044 4.781207 3.883408 2.825470 1.535087 4.559700 3.509436 2.444808 0.000000 4.916433 7.332367 4.769640 1.279785 3.342098 4.409145 1.395970 3.310558 4.813767 2.638238 3.822243 5.491245 1.477803 3.893185 0.000000 2.902912 4.322135 4.943925 3.688676 2.113023 5.564904 5.642921 1.103868 2.537740 3.377867 2.174576 2.992887 4.144240 4.558132 4.282229 0.000000 3.033014 5.658293 4.845337 1.892591 2.136453 5.128364 3.917923 1.104082 3.387669 2.725726 2.176658 3.965839 2.879751 4.213916 2.592385 1.801885 0.000000 4.296214 2.882594 4.052399 5.289922 2.111781 4.614832 6.685989 2.533292 1.104769 3.332238 2.960640 2.172726 4.595981 3.802718 5.380359 2.323574 3.590045 0.000000 5.619598 2.991992 2.552219 5.536996 2.152723 3.162918 6.419831 3.389461 1.101414 2.682177 3.924874 2.168232 4.063307 2.424453 5.241475 3.589772 4.250367 1.778621 0.000000 2.425875 6.543136 5.510530 3.251768 2.843790 4.769670 4.198200 2.202629 3.896579 3.192856 1.099785 5.160168 3.293900 4.475990 3.288740 3.098848 2.482122 3.770141 4.352872 0.000000 2.424766 5.354815 5.453292 4.572277 2.729675 5.047129 5.814086 2.216055 3.063570 3.646320 1.101621 4.388162 4.355352 4.642901 4.713165 2.580289 3.114636 2.482289 3.539582 1.812749 0.000000 6.569633 2.440404 2.389556 5.517791 2.858297 4.392343 6.693813 3.919226 2.191133 3.301583 5.153846 1.097598 4.484240 3.112753 5.448448 3.798862 4.388590 3.089319 2.474235 5.690162 5.166713 0.000000 5.407834 2.431593 3.937055 5.109215 2.751988 5.526291 6.817570 3.098178 2.207785 3.771905 4.404608 1.100210 4.868349 4.247827 5.445632 2.520101 3.602695 2.569948 3.102937 5.193690 4.496477 1.821489 0.000000 6.293257 7.018483 3.418428 3.348012 3.425382 2.607305 2.509780 4.217016 4.579316 2.086754 4.712559 5.314396 1.096851 2.462140 2.160103 5.194766 3.973841 5.392498 4.553240 4.166213 5.235060 4.985549 5.673171 0.000000 6.566705 6.541274 3.237363 5.164653 3.615968 1.018831 4.605600 4.714245 4.169218 2.610073 4.740246 5.294962 2.830310 2.102524 4.145672 5.617247 5.035514 4.819095 3.619850 4.250528 4.733170 5.113716 6.011990 2.488553 0.000000 7.920552 6.237298 2.557980 6.334999 4.352955 1.020895 5.845918 5.722112 4.472148 3.399424 6.041614 5.246869 3.893639 2.075473 5.341857 6.448348 6.103189 5.291750 3.669125 5.759367 5.927599 4.795416 6.140967 3.394720 1.764391 0.000000 6.086586 9.389870 6.630178 2.494546 5.399468 6.018752 1.018932 5.166971 6.879220 4.654375 5.418050 7.534453 3.338766 5.749254 2.073469 6.094567 4.304214 7.391540 7.283324 4.692854 6.378497 7.448988 7.410069 3.515944 5.604576 6.864596 0.000000 6.617280 9.004950 5.665727 3.240204 5.059213 4.681575 1.017535 5.282786 6.437220 3.975682 5.492121 7.211637 2.597480 4.707167 2.129822 6.320376 4.685977 7.075525 6.581794 4.673669 6.253972 6.994266 7.345259 2.268960 4.232712 5.423102 1.758334 0.000000 0.4393422 0.3035170 0.2037097 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= 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 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= 7750 NPrTT= 38027 LenC2= 6891 LenP2D= 22119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.02D-03 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1546.19082416363 -1546.02927967619 0.161544487439 -1546.37803126756 -0.348751591365 -1546.40120448829 -0.023173220737 -1546.50099703148 -0.099792543183 -1546.50702345840 -0.006026426919 -1546.50795933683 -0.000935878436 -1546.50814584822 -0.000186511386 -1546.50815309926 -0.000007251044 -1546.50821381183 -0.000060712564 -1546.50821388419 -0.000000072365 -1546.50821386501 0.000000019181 -1546.50821413631 -0.000000271296 -1546.50821415779 -0.000000021483 -1546.50821415863 -0.000000000839 -1546.50821415874 -0.000000000112 -1546.50821415875 -0.000000000010 -1546.50821416 17 1.541790279240e+03 -6.150440586004e+03 1.812216427410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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. -8.79697094e-01 1.57527569e-01 2.61137036e+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 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.023058430 0.017516248 -0.023837227 0.033756464 0.018013628 -0.008850665 0.055223447 -0.036451923 -0.024740419 0.000627322 0.001917435 -0.071728791 0.008121159 0.001354222 -0.015643986 -0.003890531 -0.001986900 -0.002669601 0.005224792 -0.002965144 0.001488413 0.001705164 -0.009640899 -0.009235383 -0.005531253 0.006825643 0.010296227 0.016861889 0.009674194 0.011133089 0.010992522 -0.011114321 0.023168193 -0.020444831 -0.026760751 0.002192084 -0.015126527 -0.014666411 0.007498710 -0.046962183 0.034291448 0.025152887 -0.017823284 -0.002600194 0.052712356 -0.000084448 0.000801856 0.008985985 0.004147429 0.009809846 0.009937791 -0.000284044 -0.008403475 0.000436311 -0.001648373 -0.002868950 -0.005473634 0.002926443 0.001386705 -0.002836012 0.001391664 -0.001916957 -0.002363092 -0.003585739 0.009761155 -0.001893481 -0.000832482 0.003748841 0.002295012 0.003371360 0.001484582 0.003282593 -0.011496223 0.006647953 0.000060918 0.009458214 -0.003552720 0.003080767 -0.005929939 -0.001060187 -0.009176076 0.002890421 0.000755077 0.016727032 0.071728791 0.017305871 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1546.53292042554 -1546.53293484522 -0.000014419685 -1546.53293412792 0.000000717302 -1546.53293497737 -0.000000849450 -1546.53293500201 -0.000000024637 -1546.53293500759 -0.000000005576 -1546.53293500821 -0.000000000627 -1546.53293500827 -0.000000000055 -1546.53293500829 -0.000000000025 -1546.53293501 9 1.541017175152e+03 -6.092234131779e+03 1.783596981022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 402653184 MDV= 230869027 LenX= 230869027 LenY= 230831722 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.687453 -100.686754 -18.763677 -18.732609 -14.063101 -14.052364 -14.022873 -10.037770 -10.012217 -9.986537 -9.960413 -9.959611 -9.954515 -9.939257 -9.918001 -9.166063 -9.165386 -6.991951 -6.991068 -6.978199 -6.977879 -6.977668 -6.977285 -0.978163 -0.943435 -0.898108 -0.858527 -0.826671 -0.775172 -0.771682 -0.733885 -0.691622 -0.661541 -0.622256 -0.584556 -0.579266 -0.554947 -0.529187 -0.506926 -0.501685 -0.483100 -0.452515 -0.436635 -0.429492 -0.418119 -0.413319 -0.404824 -0.383192 -0.374418 -0.372655 -0.365253 -0.360784 -0.351074 -0.346920 -0.342215 -0.323031 -0.303314 -0.260329 -0.255779 -0.255021 -0.251603 -0.251156 -0.233247 -0.230052 -0.208310 -0.196461 -0.082846 -0.046785 -0.033398 -0.017876 0.028772 0.035436 0.050221 0.069485 0.075948 0.084959 0.089420 0.096555 0.099831 0.108834 0.120422 0.137266 0.144298 0.154987 0.177450 0.179130 0.183521 0.185736 0.190640 0.210651 0.214381 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15.956916 15.959185 15.956562 15.957846 15.957684 15.957397 15.956600 15.954718 21.398413 21.398382 20.479645 20.479882 20.497524 20.497992 20.497301 20.497848 2.461229 2.460215 1.895959 2.123988 2.134758 2.256214 2.287535 1.902245 2.116133 1.906562 1.859742 1.711901 1.682225 1.717680 1.456958 1.468993 1.300671 1.384499 1.404858 1.224229 1.172794 1.767631 1.291404 1.474600 1.485316 2.096538 1.447960 1.558716 1.698384 1.741604 1.909000 1.438329 1.595153 1.554532 2.017198 2.334739 2.317141 2.287725 2.311520 2.365482 2.014629 2.164646 1.894758 1.992363 2.229944 2.441141 2.523535 1.849752 1.507324 1.356113 1.220066 1.413460 1.269728 1.541880 1.138979 1.494879 1.443873 1.485877 1.335321 1.514140 1.814484 1.693978 1.325875 1.839090 1.491781 1.271838 1.492853 1.367280 1.465500 1.370883 1.548319 1.332528 1.346889 1.421708 1.562420 1.697846 1.405317 1.913117 1.681601 1.694015 1.870927 1.780279 2.485555 2.165081 2.284279 2.158156 2.383166 2.421174 2.522396 1.966168 2.505752 2.707800 2.231333 2.669208 2.083934 2.333653 2.111424 1.989648 2.285885 2.077354 3.062635 2.561691 2.832779 2.674427 2.609068 2.931779 2.882992 3.034257 3.097177 2.896441 2.876345 2.782934 2.821200 2.806860 2.697220 2.735233 2.708145 3.017302 2.960289 3.000604 3.120152 2.846594 2.938055 3.185370 2.923594 3.224156 2.997580 3.094263 2.899723 2.790393 2.746313 2.760673 2.800371 2.884385 2.634236 2.933562 2.877425 2.944690 2.925582 3.237351 3.069028 3.210689 3.114558 3.883631 5.139672 5.111793 16.532142 16.519646 16.520323 16.528889 16.562781 16.560833 34.764640 34.769653 57.414958 57.408239 57.400571 57.403449 57.388518 57.378369 57.387576 57.395527 80.074266 80.074326 80.070631 105.844427 105.844235 561.720271 561.729845 1.541017175152D+03 PT3480.100S 2018-02-10T15:09:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O N N N C C C C C C C C H H H H H H H H H H H H H -0.006615 -0.013557 -0.205941 -0.251066 -0.147150 -0.600571 -0.630053 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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 -100.68745 -100.68675 -18.76368 -18.73261 -14.06310 -14.05236 -14.02287 -10.03777 -10.01222 -9.98654 -9.96041 -9.95961 -9.95451 -9.93926 -9.91800 -9.16606 -9.16539 -6.99195 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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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22404 0.97401 1.01220 1.08317 0.92694 1.79615 1.79842 1.79278 0.22827 0.22805 0.22850 0.83468 0.86393 0.79223 0.84655 0.89750 0.77730 0.74383 1.22404 0.97395 1.01232 1.08166 0.92753 1.78806 1.79682 1.80254 0.22890 0.22822 0.22775 0.73157 0.84310 0.91602 0.69619 0.86221 0.97680 1.13252 0.85917 0.97281 0.87189 1.06015 1.03213 1.28289 0.25110 0.34747 0.43465 1.13250 0.85923 0.96798 0.86729 1.27367 1.08921 1.02135 0.45811 0.40285 0.23660 1.15917 0.83112 0.81550 0.73019 0.96197 1.05335 1.05408 0.12065 0.23452 0.19015 1.15915 0.83127 0.82963 0.71842 1.03253 1.13729 0.96616 0.28426 0.47232 0.16908 1.15914 0.83130 0.82469 0.73572 1.00678 1.13458 0.99515 0.26662 0.46896 0.21198 1.17431 0.81414 0.73329 0.66314 0.88199 0.91607 0.84693 0.12411 0.13441 0.12386 1.17434 0.81418 0.73666 0.63994 0.78341 0.90412 0.94626 0.05360 0.15248 0.15794 1.17442 0.81405 0.76765 0.31895 0.91017 0.82548 0.82189 -0.01854 0.06194 0.02844 1.17447 0.81409 0.73491 0.76827 0.86980 0.88043 0.83067 0.18679 0.16522 0.15449 1.17448 0.81408 0.73688 0.77662 0.74188 0.89627 0.94350 0.09961 0.19173 0.20819 1.17424 0.81420 0.73576 0.50955 0.87302 0.88508 0.89888 0.05732 0.23715 0.24153 1.17455 0.81396 0.79130 0.28749 0.86386 0.75493 0.85907 0.09460 0.16703 0.08695 1.17458 0.81408 0.79223 0.22237 0.86638 0.75980 0.84603 0.11685 0.12627 0.02842 0.51372 0.25020 0.49327 0.15491 0.51300 0.24315 0.51355 0.22136 0.51087 0.20753 0.51173 0.23218 0.50404 0.16902 0.51059 0.22541 0.51417 0.27805 0.48838 0.17196 0.48592 0.17128 0.48795 0.17593 0.49502 0.19793 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 N C C C C C C C C H H H H H H H H H H H H H -0.048548 -0.061525 -0.244786 -0.308790 -0.150691 -0.600124 -0.634916 -0.412249 -0.362940 0.295561 -0.579148 -0.583232 -0.426724 0.106254 0.252979 0.236080 0.351817 0.243856 0.265096 0.281598 0.256086 0.326938 0.263993 0.207773 0.339664 0.342807 0.336125 0.307045 0.00000 -8.15038866e-01 -3.32044924e-01 2.76168088e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0716 -0.8440 7.0195 7.3673 -119.6187 -107.3786 -91.8888 10.4413 -8.1876 -0.5132 -13.3234 -1.0832 14.4066 10.4413 -8.1876 -0.5132 -140.9726 -148.7815 169.5257 -26.3893 -93.5123 88.4511 -0.2154 -62.8682 59.3405 13.9079 -3688.5612 -1830.0830 -1177.1980 14.3891 48.1612 -8.6592 549.9216 88.6681 483.5069 -881.6362 -855.2043 -541.0119 187.4458 -41.9551 -39.2290 0 -1546.532935 5.234E-9 1.892E-5 -9.9055897,-0.8053562,10.7109459,7.7628188,-6.0872934,-0.3815389 C01 [X(C8H13Cl2N3O2)] -0.8150389 -0.3320449 2.7616809 @ 0.000035227 -0.000022386 0.000032702 -0.000024693 -0.000022590 0.000010109 0.000043927 -0.000022906 -0.000010919 0.000005274 -0.000005718 0.000002331 -0.000039055 0.000014410 0.000015080 -0.000003382 -0.000005702 0.000002492 -0.000014571 -0.000004339 0.000013559 0.000002992 -0.000009966 0.000004518 0.000020899 0.000003379 0.000009801 0.000057790 -0.000004587 -0.000009389 -0.000028129 0.000020015 -0.000064163 0.000042881 0.000037645 0.000005497 -0.000026103 0.000009822 0.000011628 -0.000069321 0.000028594 0.000013726 0.000008340 0.000000258 -0.000020834 0.000011454 -0.000003841 -0.000003473 0.000002193 0.000000196 -0.000003103 -0.000004039 -0.000003422 -0.000002956 -0.000010591 -0.000006944 0.000006355 0.000004567 -0.000002137 0.000003126 0.000000998 -0.000000108 0.000005237 -0.000000938 -0.000005282 0.000003698 -0.000002758 -0.000008549 0.000002943 -0.000007384 0.000003970 -0.000001959 -0.000003033 0.000002923 -0.000002126 -0.000005496 0.000001730 -0.000001536 0.000003064 0.000003891 -0.000008618 -0.000000113 0.000001643 -0.000013728 241.01049999999987 AuxInfo=1/0/N:11,12,8,9,13,10,15,14,1,2,7,6,5,4,3/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,14.1,15.1/rA:28ClClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;s2s9;s10;s3s6s10;s4s7s13;s8;s8;s9;s9;s11;s11;s12;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000250367 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H13Cl2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.01049999999987 0 1 AuxInfo=1/0/N:11,12,8,9,13,10,15,14,1,2,7,6,5,4,3/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,14.1,15.1/rA:28ClClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;s2s9;s10;s3s6s10;s4s7s13;s8;s8;s9;s9;s11;s11;s12;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18458.inp" -scrdir="/scratch/" chk=000250367-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 000250367 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 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000171 0.000048 0.100460 0.032324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.070055e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1221.0870383125 192 436 192 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 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 0 241.01049999999987 AuxInfo=1/0/N:11,12,8,9,13,10,15,14,1,2,7,6,5,4,3/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,14.1,15.1/rA:28ClClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;s2s9;s10;s3s6s10;s4s7s13;s8;s8;s9;s9;s11;s11;s12;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.874577 0.000000 7.176345 4.341652 0.000000 4.234822 7.233476 5.388051 0.000000 4.138724 4.148604 3.051198 3.425380 0.000000 6.947088 5.922179 2.321975 5.372362 3.466792 0.000000 5.898825 8.658417 5.702845 2.305303 4.656861 5.003973 0.000000 2.797622 4.853179 4.502404 2.895609 1.487165 4.774649 4.649907 0.000000 4.839067 2.788630 2.977568 4.873549 1.489588 3.808820 6.109016 2.499061 0.000000 5.026188 5.068007 2.463825 3.214833 1.385558 2.457087 3.770828 2.533654 2.513878 0.000000 1.884542 5.734359 5.416315 3.543125 2.473161 5.077582 4.937436 1.539886 3.285421 3.287614 0.000000 5.762504 1.890583 3.110381 5.403191 2.494696 4.725490 6.821960 3.312097 1.538372 3.373389 4.465726 0.000000 5.274486 6.410084 3.417696 2.472058 2.540724 2.958854 2.407849 3.153605 3.866467 1.396029 3.737247 4.638381 0.000000 6.386493 4.911462 1.266334 4.647339 2.465226 1.382044 4.781207 3.883409 2.825469 1.535087 4.559699 3.509436 2.444809 0.000000 4.916433 7.332367 4.769640 1.279785 3.342098 4.409145 1.395970 3.310559 4.813767 2.638238 3.822243 5.491245 1.477802 3.893185 0.000000 2.902912 4.322135 4.943925 3.688675 2.113023 5.564904 5.642921 1.103867 2.537740 3.377867 2.174576 2.992887 4.144240 4.558132 4.282229 0.000000 3.033014 5.658293 4.845338 1.892590 2.136454 5.128365 3.917923 1.104083 3.387669 2.725726 2.176658 3.965839 2.879750 4.213917 2.592385 1.801885 0.000000 4.296214 2.882594 4.052399 5.289922 2.111782 4.614832 6.685989 2.533292 1.104769 3.332238 2.960640 2.172726 4.595981 3.802718 5.380359 2.323574 3.590046 0.000000 5.619598 2.991991 2.552219 5.536995 2.152723 3.162918 6.419832 3.389461 1.101414 2.682178 3.924874 2.168232 4.063308 2.424453 5.241475 3.589772 4.250367 1.778620 0.000000 2.425875 6.543135 5.510531 3.251768 2.843790 4.769670 4.198201 2.202629 3.896580 3.192856 1.099785 5.160168 3.293900 4.475990 3.288740 3.098848 2.482123 3.770141 4.352873 0.000000 2.424766 5.354815 5.453292 4.572277 2.729676 5.047129 5.814086 2.216055 3.063570 3.646320 1.101621 4.388162 4.355352 4.642901 4.713165 2.580289 3.114636 2.482289 3.539583 1.812749 0.000000 6.569632 2.440404 2.389556 5.517791 2.858297 4.392343 6.693813 3.919226 2.191132 3.301583 5.153846 1.097598 4.484240 3.112753 5.448448 3.798861 4.388590 3.089318 2.474234 5.690162 5.166713 0.000000 5.407834 2.431592 3.937055 5.109215 2.751988 5.526291 6.817571 3.098178 2.207785 3.771905 4.404609 1.100210 4.868349 4.247827 5.445632 2.520101 3.602695 2.569948 3.102937 5.193690 4.496478 1.821489 0.000000 6.293257 7.018482 3.418428 3.348012 3.425381 2.607305 2.509780 4.217016 4.579316 2.086754 4.712559 5.314396 1.096851 2.462140 2.160103 5.194766 3.973841 5.392498 4.553240 4.166213 5.235060 4.985549 5.673171 0.000000 6.566706 6.541274 3.237363 5.164654 3.615968 1.018830 4.605600 4.714246 4.169218 2.610074 4.740246 5.294962 2.830310 2.102524 4.145673 5.617247 5.035515 4.819095 3.619850 4.250529 4.733170 5.113716 6.011991 2.488553 0.000000 7.920552 6.237299 2.557980 6.334998 4.352955 1.020894 5.845918 5.722113 4.472148 3.399424 6.041613 5.246869 3.893639 2.075474 5.341857 6.448347 6.103190 5.291750 3.669125 5.759367 5.927599 4.795416 6.140967 3.394720 1.764391 0.000000 6.086586 9.389871 6.630179 2.494546 5.399468 6.018753 1.018932 5.166972 6.879221 4.654375 5.418050 7.534453 3.338766 5.749255 2.073469 6.094567 4.304214 7.391540 7.283325 4.692854 6.378497 7.448988 7.410070 3.515944 5.604576 6.864597 0.000000 6.617280 9.004950 5.665727 3.240203 5.059212 4.681575 1.017535 5.282786 6.437220 3.975681 5.492120 7.211637 2.597480 4.707167 2.129822 6.320375 4.685976 7.075525 6.581794 4.673670 6.253972 6.994266 7.345259 2.268960 4.232712 5.423102 1.758334 0.000000 C8H13Cl2N3O2 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 0 241.01049999999987 AuxInfo=1/0/N:11,12,8,9,13,10,15,14,1,2,7,6,5,4,3/E:(1,2)(3,4)(9,10)/CRV:5.3,6.3,7.3,8.3,14.1,15.1/rA:28ClClO1O1NNNCCC3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;s2s9;s10;s3s6s10;s4s7s13;s8;s8;s9;s9;s11;s11;s12;s12;s13;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4393423 0.3035170 0.2037097 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= 7750 NPrTT= 38027 LenC2= 6891 LenP2D= 22119. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.02D-03 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= 185 185 185 185 185 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1546.20750168887 -1545.85708619419 0.350415494679 -1546.36390142369 -0.506815229494 -1546.44560736196 -0.081705938276 -1546.51848687985 -0.072879517892 -1546.53013570827 -0.011648828413 -1546.53260745686 -0.002471748589 -1546.53283837212 -0.000230915269 -1546.53285618135 -0.000017809230 -1546.53288172706 -0.000025545703 -1546.53288173773 -0.000000010667 -1546.53288195918 -0.000000221450 -1546.53288212936 -0.000000170187 -1546.53288220708 -0.000000077717 -1546.53288220849 -0.000000001415 -1546.53288220876 -0.000000000266 -1546.53288220876 -0.000000000002 -1546.53288220878 -0.000000000017 -1546.53288221 18 1.541017387911e+03 -6.092234828066e+03 1.783597519633e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 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= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255496. 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.56D-15 1.15D-09 XBig12= 3.95D+02 1.25D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.56D-15 1.15D-09 XBig12= 1.56D+02 2.38D+00. 84 vectors produced by pass 2 Test12= 9.56D-15 1.15D-09 XBig12= 4.19D-01 6.78D-02. 84 vectors produced by pass 3 Test12= 9.56D-15 1.15D-09 XBig12= 2.49D-04 1.44D-03. 63 vectors produced by pass 4 Test12= 9.56D-15 1.15D-09 XBig12= 2.82D-08 1.40D-05. 5 vectors produced by pass 5 Test12= 9.56D-15 1.15D-09 XBig12= 4.38D-12 2.75D-07. 2 vectors produced by pass 6 Test12= 9.56D-15 1.15D-09 XBig12= 1.10D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.362 15.707 147.909 8.933 -10.621 95.323 335.584 41.318 251.444 14.221 -28.243 170.496 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1450.100S 2018-02-10T15:15:40.000+01:00 -100.68745 -100.68676 -18.76366 -18.73261 -14.06308 -14.05236 -14.02286 -10.03776 -10.01221 -9.98651 -9.96042 -9.95961 -9.95452 -9.93926 -9.91797 -9.16606 -9.16539 -6.99195 -6.99107 -6.97819 -6.97787 -6.97767 -6.97729 -0.97815 -0.94343 -0.89810 -0.85852 -0.82667 -0.77517 -0.77168 -0.73388 -0.69162 -0.66154 -0.62225 -0.58455 -0.57926 -0.55494 -0.52918 -0.50692 -0.50168 -0.48309 -0.45251 -0.43663 -0.42949 -0.41812 -0.41332 -0.40482 -0.38319 -0.37441 -0.37266 -0.36525 -0.36078 -0.35107 -0.34692 -0.34222 -0.32303 -0.30330 -0.26032 -0.25578 -0.25502 -0.25160 -0.25115 -0.23324 -0.23005 -0.20830 -0.19645 -0.08284 -0.04677 -0.03340 -0.01787 0.02879 0.03544 0.05023 0.06949 0.07596 0.08496 0.08942 0.09660 0.09983 0.10884 0.12042 0.13728 0.14431 0.15500 0.17747 0.17914 0.18353 0.18573 0.19069 0.21067 0.21440 0.22381 0.23117 0.23373 0.24745 0.26378 0.27087 0.28294 0.29240 0.30077 0.31847 0.32705 0.33958 0.34394 0.35646 0.37281 0.38856 0.38927 0.39660 0.40504 0.40907 0.42142 0.43360 0.43596 0.44535 0.45515 0.47165 0.49011 0.50555 0.51540 0.52187 0.54489 0.54810 0.56724 0.61027 0.62368 0.63912 0.65160 0.68971 0.71060 0.71465 0.72215 0.73440 0.75991 0.76769 0.77611 0.79076 0.81381 0.82811 0.85515 0.86547 0.87780 0.89119 0.89666 0.90986 0.92886 0.93423 0.94946 0.96665 0.98575 1.01542 1.02249 1.04634 1.07822 1.08615 1.10964 1.12802 1.15573 1.17328 1.22022 1.23743 1.25097 1.31084 1.33489 1.36701 1.46342 1.48908 1.68895 1.72605 5.90579 5.90666 5.90847 5.91056 5.92433 5.92651 8.66878 8.67578 22.30797 22.48258 22.48605 22.50506 22.54724 22.58984 22.62696 22.69963 31.41268 31.44351 31.50532 41.53853 41.56497 217.54340 217.55168 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 N C C C C C C C C H H H H H H H H H H H H H -0.048552 -0.061520 -0.244833 -0.308814 -0.150805 -0.600127 -0.634956 -0.412625 -0.363106 0.295908 -0.578974 -0.583188 -0.426750 0.106249 0.253056 0.236154 0.351893 0.243919 0.265144 0.281569 0.256081 0.326927 0.263985 0.207749 0.339662 0.342808 0.336113 0.307033 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 Cl Cl O O N N N C C C C C C C C -0.048552 -0.061520 -0.244833 -0.308814 -0.150805 0.082343 0.008190 0.175422 0.145957 0.295908 -0.041324 0.007723 -0.219001 0.106249 0.253056 0.00000 -1.06696183e+00 -1.90308007e+00 1.90805095e+00 1.86362131e+02 1.57068765e+01 1.47909426e+02 8.93262330e+00 -1.06211065e+01 9.53230252e+01 -8.6877 -0.0020 -0.0019 0.0004 3.0483 4.8967 14.6291 29.2919 42.5461 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 13.9533 29.2165 42.5382 58.2869 73.1949 76.4755 87.5384 135.4269 142.8538 166.3329 199.4839 216.4934 238.3175 261.4336 263.2678 320.9721 372.6578 379.4875 443.7395 473.9092 484.5798 531.3122 544.0436 552.2399 601.9693 636.7893 664.0695 673.6848 703.1524 714.0490 737.6353 770.9502 791.3778 797.9267 809.8910 916.1253 953.7139 1005.3027 1032.9223 1039.6144 1045.6711 1051.1946 1059.5229 1108.7132 1146.5290 1222.9159 1254.5595 1262.4806 1265.4203 1289.3071 1303.5575 1334.9645 1340.8553 1357.4056 1390.2331 1452.7742 1454.4040 1466.9597 1478.7943 1499.3247 1565.9841 1579.5668 1596.9735 1616.7768 1629.8629 2981.6865 3026.4044 3049.1006 3067.5770 3067.9417 3095.9035 3116.4790 3134.9822 3165.4337 3508.6976 3528.0470 3666.8024 3684.8634 10.3679 6.9425 8.5081 7.3244 6.2335 6.8294 2.4641 4.5144 2.6241 6.5344 8.8161 4.3715 6.9763 4.0513 4.3943 6.1967 3.7076 3.5001 1.2035 2.9610 3.8202 1.6761 1.6139 1.1699 1.8315 2.5993 3.9305 6.5407 3.0651 3.6147 5.3540 3.3562 1.2552 1.1682 1.8852 4.7753 3.7213 1.5436 1.5432 2.8783 3.5221 2.4021 1.8051 1.8987 1.5388 1.9048 1.4546 1.2014 1.1845 2.2783 1.3180 1.7800 2.2263 1.2502 1.2084 1.1087 1.0965 1.5660 1.1355 1.6185 2.3190 1.6287 4.5816 1.5786 3.0075 1.0668 1.0625 1.0570 1.0598 1.1005 1.1011 1.0870 1.1110 1.1113 1.0449 1.0445 1.1046 1.1047 0.0012 0.0035 0.0091 0.0147 0.0197 0.0235 0.0111 0.0488 0.0316 0.1065 0.2067 0.1207 0.2334 0.1631 0.1794 0.3761 0.3034 0.2970 0.1396 0.3918 0.5285 0.2788 0.2814 0.2102 0.3910 0.6210 1.0212 1.7490 0.8929 1.0859 1.7164 1.1753 0.4632 0.4382 0.7286 2.3614 1.9943 0.9192 0.9701 1.8329 2.2690 1.5639 1.1939 1.3751 1.1918 1.6784 1.3489 1.1282 1.1175 2.2314 1.3196 1.8690 2.3582 1.3572 1.3761 1.3787 1.3665 1.9855 1.4630 2.1436 3.3506 2.3943 6.8843 2.4312 4.7072 5.5882 5.7336 5.7897 5.8758 6.1027 6.2181 6.2201 6.4336 6.5609 7.5793 7.6598 8.7501 8.8374 2.1480 3.2472 3.1673 7.0761 2.9191 5.9720 0.8029 3.1593 4.2117 7.3263 7.3456 1.9641 3.7447 2.4133 15.3437 4.2462 11.2190 11.8329 132.7488 29.2017 10.6678 86.3781 91.9720 47.0004 113.4882 23.5268 13.6780 53.4603 5.5112 61.6848 44.8890 2.8918 16.7700 20.1181 42.2494 11.8725 15.6295 5.5647 3.3620 1.9392 9.7540 5.9127 0.8036 54.0466 42.0657 13.5166 15.2192 23.5767 11.2901 220.9004 37.6215 67.6566 150.9437 1.9825 6.1782 16.9317 13.7405 15.3338 61.8273 53.1072 230.0898 41.4257 510.3293 327.0672 209.9696 92.6493 22.3236 20.9238 15.0079 6.2606 12.6079 6.5458 7.8784 2.8672 44.2513 66.5766 29.9222 26.8035 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.14 -0.10 0.18 0.02 -0.08 -0.21 -0.01 -0.01 0.22 0.23 -0.03 -0.28 0.02 0.04 0.03 -0.10 0.13 0.19 0.05 0.12 -0.19 0.00 0.04 0.08 0.04 0.03 -0.04 0.01 0.04 0.05 0.01 -0.03 0.11 -0.02 -0.06 -0.09 0.01 0.06 0.01 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