Gaussian 09 GINC-KIMIK2026 CBGUSER 000179071 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 296.4961999999999 0 1 AuxInfo=1/0/N:18,16,17,13,11,9,15,8,12,10,14,3,2,1,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26ClClClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s3s12;s13;s15s16;s7;s11;s13;s16;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11406.inp" -scrdir="/scratch/" chk=000179071.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179071 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 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 3 0 2 2 2 0 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 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 7 7 7 8 8 9 9 9 11 12 13 13 15 16 16 17 18 18 18 10 12 15 14 6 8 10 11 14 18 23 12 13 10 11 14 19 15 16 20 17 17 21 22 24 25 26 1.6717 1.702 1.7114 1.2231 1.3707 1.4433 1.4009 1.3573 1.3937 1.4764 1.0098 1.4077 1.403 1.4012 1.4351 1.4728 1.0791 1.4014 1.3979 1.0929 1.3983 1.3978 1.0919 1.0924 1.1103 1.1022 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 5 14 14 18 5 5 12 10 10 11 1 1 5 6 6 9 2 2 8 8 8 16 4 4 7 3 3 12 13 13 17 15 15 16 7 7 7 24 24 25 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 10 10 11 18 23 23 12 13 13 11 14 14 5 9 9 9 19 19 8 15 15 16 20 20 7 9 9 12 17 17 17 21 21 16 22 22 24 25 26 25 26 26 121.3661 111.0278 127.6057 106.4491 120.4531 122.6849 116.7517 120.0739 119.3054 120.6198 105.4986 123.4752 131.0055 124.4495 128.9468 106.5961 110.4266 121.9958 127.5729 121.0327 120.1584 118.8087 119.4774 119.9576 120.5639 121.4068 122.6929 115.9003 119.392 119.6071 121.0007 120.6154 119.631 119.7535 119.4719 119.9946 120.5332 110.3592 110.9776 110.6042 107.7276 107.8339 109.2384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 6 6 10 10 6 6 8 8 5 5 18 18 23 23 14 14 14 23 23 23 5 5 13 13 5 5 12 12 11 11 14 14 10 10 14 14 10 10 11 11 2 2 8 8 8 8 20 20 3 3 12 12 13 13 21 21 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 6 6 8 8 8 8 10 10 10 10 11 11 14 14 14 14 18 18 18 18 18 18 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 11 11 12 13 12 13 1 9 1 9 9 19 4 9 4 9 24 25 26 24 25 26 2 15 2 15 16 20 16 20 1 5 1 5 6 19 6 19 4 7 4 7 3 17 3 17 17 21 17 21 16 22 16 22 15 22 15 22 179.857 -0.3696 -99.0264 80.6281 81.2407 -99.1048 -178.6248 0.4537 1.1308 -179.7906 0.1415 179.4063 -0.1651 179.7543 -176.2212 3.6982 2.4286 -116.9196 121.6708 178.7116 59.3634 -62.0462 0.7719 -179.4158 -178.8779 0.9344 179.5908 -0.7808 -0.7566 178.8717 178.6802 -0.3428 0.1731 -178.8499 0.1309 -179.0824 178.4808 -0.7326 15.0793 -164.839 -163.0143 17.0674 -0.5182 179.3066 179.6678 -0.5074 0.1405 -179.9501 -179.4855 0.4238 179.7305 -0.0839 -0.0939 -179.9083 0.2816 -179.905 -179.6276 0.1857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 156 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 26 26 26 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= 9316 NPrTT= 46152 LenC2= 7766 LenP2D= 24338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.49D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00682 0.01126 0.01138 0.01473 0.01590 0.01744 0.01752 0.01770 0.01909 0.01928 0.02018 0.02053 0.02082 0.02086 0.02097 0.02113 0.02114 0.02117 0.04309 0.04600 0.07154 0.07638 0.15038 0.15851 0.15999 0.16000 0.16003 0.16023 0.16103 0.16159 0.19564 0.22039 0.22166 0.22893 0.23869 0.24622 0.24922 0.24972 0.24992 0.24998 0.25184 0.25406 0.26154 0.28367 0.32262 0.32695 0.33441 0.33465 0.34480 0.34578 0.34622 0.34985 0.35052 0.35905 0.36202 0.37957 0.38085 0.39768 0.41472 0.42441 0.43669 0.44726 0.45246 0.45945 0.46002 0.46115 0.46512 0.50247 0.52596 0.57061 0.95865 RFO step: Lambda=-8.00224004D-06. 1 2 3 0.00244389 0.00000483 0.00000000 0.00000581 0.00000518 0.00000518 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 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 3.34908 3.40216 3.41706 2.39790 2.66680 2.70897 2.61711 2.57377 2.62929 2.77161 1.92828 2.68207 2.66739 2.65481 2.71272 2.81514 2.05898 2.66690 2.66346 2.06646 2.66468 2.66684 2.06704 2.06625 2.08208 2.08996 2.08923 2.08658 1.94263 2.25393 1.80877 2.12732 2.07783 2.07360 2.11003 2.07607 2.09663 1.81224 2.21764 2.25226 2.12142 2.27484 1.88690 1.97408 2.06770 2.24051 2.09063 2.11168 2.08066 2.09498 2.07058 2.11761 2.13938 2.14734 1.99639 2.10809 2.06646 2.10859 2.09843 2.09577 2.08897 2.08684 2.08452 2.11181 1.87482 1.94464 1.94171 1.89565 1.90381 1.90218 3.13623 -0.01529 -1.86219 1.24718 1.29133 -1.88248 -3.11826 0.01774 0.01220 -3.13498 0.00733 3.10754 0.01772 -3.11104 -3.02152 0.13290 0.06107 -2.01313 2.14353 3.10055 1.02635 -1.10017 0.01233 3.13232 -3.09666 0.02332 -3.12234 0.01551 -0.01271 3.12514 3.12319 -0.01215 0.02747 -3.10787 0.00283 -3.09235 3.09729 0.00210 0.42017 -2.73431 -2.66406 0.46464 -0.02768 3.10305 3.13579 -0.01667 -0.00488 -3.14132 3.14056 0.00412 3.13030 -0.00739 -0.00069 -3.13837 0.01158 -3.13399 -3.13514 0.00248 0.00000 0.00041 0.00036 0.00084 -0.00124 0.00036 0.00077 0.00001 0.00012 -0.00009 0.00015 0.00002 -0.00011 0.00002 -0.00015 0.00040 0.00008 0.00074 0.00023 -0.00002 0.00001 -0.00001 -0.00003 0.00011 -0.00002 0.00002 0.00003 0.00014 0.00025 -0.00038 0.00015 0.00011 -0.00029 0.00019 -0.00006 -0.00023 0.00029 0.00006 0.00008 -0.00014 0.00018 0.00026 -0.00044 -0.00002 -0.00003 0.00005 0.00024 -0.00001 -0.00023 -0.00004 -0.00011 0.00015 0.00015 0.00015 -0.00030 0.00009 0.00009 -0.00017 -0.00011 0.00013 -0.00003 0.00026 -0.00020 -0.00006 -0.00010 0.00004 -0.00003 0.00005 0.00006 -0.00002 0.00000 -0.00007 -0.00005 -0.00006 0.00003 0.00002 0.00007 0.00001 0.00000 -0.00006 0.00011 0.00004 0.00009 -0.00006 0.00006 -0.00009 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00006 0.00001 0.00008 0.00003 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00006 -0.00003 0.00003 -0.00010 -0.00002 -0.00007 0.00001 -0.00007 0.00008 -0.00010 0.00004 -0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00029 0.00033 0.00038 -0.00115 0.00032 0.00057 -0.00012 0.00001 -0.00012 0.00010 -0.00010 -0.00016 -0.00019 0.00000 0.00029 0.00007 0.00038 0.00029 0.00000 0.00004 0.00000 -0.00002 0.00014 0.00003 0.00002 0.00004 0.00031 0.00087 -0.00119 -0.00056 0.00006 -0.00035 0.00039 -0.00068 0.00017 0.00051 -0.00006 -0.00027 0.00037 -0.00011 0.00079 -0.00068 0.00043 -0.00073 0.00024 0.00020 0.00006 -0.00025 -0.00019 -0.00014 0.00033 -0.00008 0.00012 -0.00012 -0.00007 0.00034 -0.00027 -0.00026 0.00034 -0.00008 0.00046 -0.00040 -0.00006 -0.00016 -0.00003 -0.00003 0.00023 0.00008 -0.00008 -0.00014 0.00020 0.00397 0.00414 0.00356 0.00373 -0.00093 -0.00116 -0.00055 -0.00078 0.00084 -0.00039 0.00047 0.00022 -0.00089 -0.00114 -0.00064 -0.00080 -0.00065 0.00068 0.00052 0.00067 -0.00075 0.00018 -0.00091 0.00002 -0.00029 -0.00002 -0.00015 0.00013 0.00130 0.00155 0.00008 0.00033 -0.00152 -0.00011 -0.00027 0.00114 -0.00470 -0.00446 -0.00622 -0.00597 0.00061 0.00098 -0.00034 0.00003 0.00022 0.00019 -0.00006 -0.00009 0.00041 0.00021 0.00004 -0.00016 -0.00017 0.00004 -0.00014 0.00007 -0.00088 0.00000 -0.00014 0.00015 -0.00157 0.00073 0.00126 0.00008 0.00034 -0.00004 0.00014 0.00018 -0.00011 0.00053 -0.00038 0.00074 0.00010 0.00123 0.00009 -0.00005 -0.00005 -0.00012 -0.00006 0.00015 -0.00007 0.00001 0.00003 0.00054 -0.00030 -0.00029 0.00126 0.00035 -0.00095 0.00062 0.00045 -0.00113 0.00065 0.00077 0.00020 -0.00102 0.00082 -0.00005 -0.00078 -0.00102 0.00109 -0.00006 0.00085 -0.00030 -0.00061 -0.00011 -0.00037 0.00049 0.00055 0.00041 -0.00093 0.00025 0.00009 -0.00035 -0.00028 0.00038 -0.00010 0.00068 -0.00055 -0.00013 -0.00016 0.00021 -0.00015 0.00004 0.00015 -0.00009 0.00090 -0.00387 -0.00673 -0.00748 -0.00100 -0.00176 0.00496 0.00388 -0.00038 -0.00146 0.00246 0.00259 0.00104 -0.00137 0.00082 -0.00158 0.00085 0.00078 0.00085 0.00098 0.00091 0.00098 0.00397 0.00069 0.00477 0.00148 -0.00054 -0.00022 -0.00130 -0.00097 -0.00338 -0.00218 -0.00212 -0.00092 -0.00023 -0.00041 -0.00148 -0.00166 0.00189 0.00431 0.00341 0.00583 -0.00297 -0.00394 0.00035 -0.00063 0.00024 0.00016 -0.00010 -0.00017 -0.00136 -0.00080 -0.00041 0.00015 0.00061 0.00004 0.00069 0.00012 -0.00088 0.00029 0.00018 0.00053 -0.00272 0.00106 0.00182 -0.00003 0.00035 -0.00016 0.00025 0.00008 -0.00027 0.00034 -0.00038 0.00104 0.00017 0.00162 0.00038 -0.00005 0.00000 -0.00012 -0.00008 0.00029 -0.00004 0.00003 0.00007 0.00085 0.00057 -0.00147 0.00070 0.00041 -0.00129 0.00101 -0.00023 -0.00095 0.00116 0.00071 -0.00006 -0.00065 0.00071 0.00074 -0.00146 -0.00059 0.00036 0.00018 0.00105 -0.00024 -0.00086 -0.00030 -0.00051 0.00082 0.00050 0.00055 -0.00103 0.00018 0.00043 -0.00062 -0.00054 0.00072 -0.00018 0.00114 -0.00095 -0.00019 -0.00031 0.00018 -0.00018 0.00027 0.00023 -0.00017 0.00077 -0.00367 -0.00276 -0.00335 0.00256 0.00197 0.00403 0.00273 -0.00093 -0.00223 0.00329 0.00219 0.00151 -0.00114 -0.00007 -0.00272 0.00022 -0.00002 0.00020 0.00167 0.00143 0.00165 0.00322 0.00087 0.00386 0.00150 -0.00083 -0.00024 -0.00144 -0.00085 -0.00207 -0.00062 -0.00204 -0.00059 -0.00175 -0.00051 -0.00176 -0.00052 -0.00281 -0.00014 -0.00281 -0.00014 -0.00236 -0.00296 0.00000 -0.00059 0.00046 0.00035 -0.00015 -0.00026 -0.00095 -0.00060 -0.00036 -0.00001 0.00044 0.00008 0.00055 0.00019 3.34820 3.40245 3.41724 2.39843 2.66408 2.71002 2.61894 2.57374 2.62963 2.77145 1.92853 2.68216 2.66711 2.65515 2.71234 2.81618 2.05915 2.66851 2.66384 2.06641 2.66468 2.66672 2.06696 2.06654 2.08204 2.08998 2.08930 2.08743 1.94320 2.25245 1.80947 2.12773 2.07654 2.07461 2.10980 2.07512 2.09779 1.81295 2.21757 2.25161 2.12213 2.27559 1.88544 1.97349 2.06806 2.24070 2.09168 2.11145 2.07980 2.09468 2.07007 2.11843 2.13988 2.14789 1.99537 2.10827 2.06689 2.10797 2.09789 2.09649 2.08879 2.08798 2.08358 2.11162 1.87451 1.94482 1.94153 1.89592 1.90405 1.90201 3.13700 -0.01896 -1.86495 1.24384 1.29389 -1.88051 -3.11423 0.02048 0.01127 -3.13721 0.01062 3.10973 0.01924 -3.11218 -3.02158 0.13018 0.06129 -2.01315 2.14373 3.10222 1.02778 -1.09852 0.01556 3.13319 -3.09281 0.02483 -3.12318 0.01527 -0.01416 3.12429 3.12112 -0.01277 0.02543 -3.10846 0.00109 -3.09287 3.09554 0.00158 0.41736 -2.73445 -2.66687 0.46450 -0.03004 3.10009 3.13579 -0.01726 -0.00442 -3.14097 3.14041 0.00385 3.12935 -0.00798 -0.00105 -3.13838 0.01201 -3.13391 -3.13459 0.00267 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001238 0.000209 0.009416 0.002446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.426644e-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 R26 R27 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 11 12 13 13 15 16 16 17 18 18 18 10 12 15 14 6 8 10 11 14 18 23 12 13 10 11 14 19 15 16 20 17 17 21 22 24 25 26 1.7723 1.8003 1.8082 1.2689 1.4112 1.4335 1.3849 1.362 1.3914 1.4667 1.0204 1.4193 1.4115 1.4049 1.4355 1.4897 1.0896 1.4113 1.4094 1.0935 1.4101 1.4112 1.0938 1.0934 1.1018 1.106 1.1056 -DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = -0.0012|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 8 5 14 14 18 5 5 12 10 10 11 1 1 5 6 6 9 2 2 8 8 8 16 4 4 7 3 3 12 13 13 17 15 15 16 7 7 7 24 24 25 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 8 10 10 11 18 23 23 12 13 13 11 14 14 5 9 9 9 19 19 8 15 15 16 20 20 7 9 9 12 17 17 17 21 21 16 22 22 24 25 26 25 26 26 119.5522 111.3045 129.1404 103.6347 121.8864 119.0509 118.8084 120.8958 118.9503 120.1281 103.8335 127.0613 129.045 121.5486 130.339 108.1114 113.1067 118.4707 128.372 119.7845 120.9906 119.2131 120.0336 118.6358 121.3303 122.5773 123.0335 114.3849 120.7848 118.3992 120.8132 120.2314 120.0789 119.689 119.5673 119.4344 120.9979 107.4194 111.4198 111.252 108.6125 109.0804 108.9869 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 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 8 10 6 6 10 10 6 6 8 8 5 5 18 18 23 23 14 14 14 23 23 23 5 5 13 13 5 5 12 12 11 11 14 14 10 10 14 14 10 10 11 11 2 2 8 8 8 8 20 20 3 3 12 12 13 13 21 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 6 6 8 8 8 8 10 10 10 10 11 11 14 14 14 14 18 18 18 18 18 18 12 12 12 12 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 11 11 12 13 12 13 1 9 1 9 9 19 4 9 4 9 24 25 26 24 25 26 2 15 2 15 16 20 16 20 1 5 1 5 6 19 6 19 4 7 4 7 3 17 3 17 17 21 17 21 16 22 16 22 15 22 15 179.6928 -0.8761 -106.6957 71.4584 73.9877 -107.8582 -178.663 1.0167 0.6989 -179.6214 0.4199 178.0488 1.0155 -178.2496 -173.1201 7.6147 3.4991 -115.3437 122.8153 177.6485 58.8056 -63.0353 0.7067 179.4688 -177.4258 1.3363 -178.897 0.8885 -0.7284 179.0571 178.9458 -0.6961 1.5741 -178.0678 0.1623 -177.1789 177.4618 0.1206 24.0741 -156.6645 -152.6393 26.6221 -1.5859 177.7917 179.6674 -0.955 -0.2793 -179.9845 179.9411 0.236 179.3527 -0.4232 -0.0395 -179.8153 0.6633 -179.5644 -179.6305 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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|-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 0 296.4961999999999 AuxInfo=1/0/N:18,16,17,13,11,9,15,8,12,10,14,3,2,1,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26ClClClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s3s12;s13;s15s16;s7;s11;s13;s16;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.927677 0.000000 5.906461 3.096569 0.000000 2.994732 5.969283 8.574461 0.000000 2.721503 3.015713 5.160474 4.259739 0.000000 3.888494 3.716911 5.987154 4.635144 1.370750 0.000000 4.626638 6.359653 9.284634 2.283585 4.648803 4.352842 0.000000 3.235913 2.710868 3.993519 5.460255 1.443286 2.453884 6.071377 0.000000 2.775371 4.401771 7.089715 2.368763 2.246575 2.293853 2.429953 3.656977 0.000000 1.671701 3.528806 5.933643 2.923838 1.400892 2.284627 3.730146 2.552093 1.401178 0.000000 3.903600 4.459844 7.072440 3.717643 2.185187 1.357346 3.047717 3.564220 1.435148 2.257793 0.000000 3.745978 1.702039 2.692088 6.187284 2.469988 3.390175 6.799912 1.407675 4.495050 3.365298 4.459200 0.000000 3.983528 4.012998 4.509193 6.212985 2.456364 3.238171 6.940419 1.402995 4.532303 3.473851 4.372221 2.441679 0.000000 3.265163 5.513714 8.285716 1.223076 3.666179 3.734537 1.393669 5.022713 1.472810 2.531603 2.646233 5.786985 5.858137 0.000000 4.780325 2.694011 1.711441 7.445577 3.743048 4.628141 8.181562 2.418036 5.845223 4.648996 5.786281 1.401442 2.797758 7.127051 0.000000 4.969440 4.509834 3.988840 7.467216 3.735374 4.518651 8.296487 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3.337007 4.490743 0.000000 4.109873 4.108066 4.624642 6.379351 2.450771 3.159134 6.960395 1.411519 4.562061 3.526882 4.312327 2.453139 0.000000 3.453844 5.487018 8.436356 1.268913 3.707281 3.776604 1.391358 5.068556 1.489709 2.591419 2.640855 5.828961 5.942872 0.000000 4.707020 2.801673 1.808231 7.610539 3.761636 4.681677 8.163246 2.441557 5.872874 4.652001 5.811892 1.411261 2.816728 7.194429 0.000000 5.088031 4.629094 4.091607 7.666253 3.744853 4.459104 8.328512 2.443438 5.918093 4.794336 5.675714 2.829401 1.409442 7.289674 2.437991 0.000000 5.341892 4.117152 2.771903 8.211830 4.259706 5.091744 8.862849 2.826472 6.475171 5.256510 6.315604 2.453309 2.445619 7.837597 1.410088 1.411231 0.000000 5.810709 7.517366 10.658233 2.854845 6.053270 5.799366 1.466672 7.455727 3.808477 5.047003 4.469999 8.138512 8.351589 2.498582 9.536355 9.719364 10.254697 0.000000 5.031842 5.432301 8.128602 4.254868 3.213384 2.111159 2.979267 4.507398 2.278089 3.302996 1.089566 5.445458 5.168362 3.065276 6.736227 6.513701 7.201478 4.316478 0.000000 4.358081 4.951589 5.718076 6.167165 2.645986 3.077856 6.733431 2.160469 4.423560 3.603735 4.095764 3.434504 1.093525 5.740116 3.910051 2.187498 3.444638 8.088277 4.848524 0.000000 5.926254 5.722776 4.943698 8.391637 4.623188 5.217783 9.101848 3.435133 6.711309 5.647340 6.417499 3.923215 2.174478 8.055572 3.428427 1.093830 2.171900 10.475478 7.188715 2.526296 0.000000 6.304369 4.969126 2.879109 9.257659 5.353093 6.158540 9.952038 3.919796 7.565153 6.330862 7.400134 3.437284 3.442068 8.917189 2.167780 2.185519 1.093412 11.339603 8.269426 4.359237 2.516146 0.000000 5.172276 6.034514 9.163021 3.230830 4.527549 3.981842 1.020404 5.935329 2.548898 3.890134 2.677500 6.608919 6.878200 2.087085 8.012583 8.234504 8.738174 2.152839 2.399616 6.685733 9.025719 9.825082 0.000000 5.547576 7.741615 10.791195 2.361402 6.242829 6.200243 2.081485 7.596094 4.008439 5.083887 4.927039 8.293428 8.443487 2.535729 9.658113 9.789583 10.339711 1.101787 4.951212 8.165337 10.519689 11.410215 3.003140 0.000000 6.291063 7.651753 10.869950 3.567228 6.600177 6.364277 2.135188 7.970893 4.432383 5.603491 5.075675 8.495471 8.985678 3.207149 9.898163 10.320707 10.734723 1.105957 4.921045 8.826610 11.142122 11.809086 2.546808 1.793015 0.000000 6.668536 8.359156 11.473301 3.650959 6.656673 6.221986 2.132820 8.084287 4.439082 5.763821 4.860974 8.873952 8.875845 3.247946 10.268944 10.271422 10.906325 1.105574 4.487396 8.503477 10.963717 11.998248 2.567315 1.797947 1.800296 0.000000 0.7073986 0.1596359 0.1523582 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 9316 NPrTT= 46152 LenC2= 7736 LenP2D= 24175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.02D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2042.12929711685 -2041.32122272372 0.808074393135 -2042.21796754942 -0.896744825703 -2042.36074721657 -0.142779667156 -2042.41496322451 -0.054216007933 -2042.46606862236 -0.051105397856 -2042.47119831733 -0.005129694972 -2042.47142845973 -0.000230142391 -2042.47154239799 -0.000113938266 -2042.47154701006 -0.000004612072 -2042.47146990814 0.000077101921 -2042.47146874842 0.000001159724 -2042.47147049150 -0.000001743083 -2042.47147054966 -0.000000058155 -2042.47147064332 -0.000000093662 -2042.47147065034 -0.000000007017 -2042.47147065046 -0.000000000121 -2042.47147065047 -0.000000000014 -2042.47147065053 -0.000000000063 -2042.47147065 19 2.036486675877e+03 -8.116905600760e+03 2.391271203628e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00183017e-01 4.31414950e-01 -8.84589305e-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 25 26 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.014788863 0.002620660 0.051568905 -0.023075899 -0.044701174 0.001677961 0.032148271 -0.035450807 0.011447381 -0.010608862 0.016261482 0.065006904 -0.002091204 0.000216529 0.020289610 0.002579814 0.000291430 -0.030813579 -0.012298979 0.000715886 0.010910919 -0.011963456 0.003199724 -0.003670820 0.001256865 -0.000610936 -0.005308969 -0.004420268 -0.001099413 -0.050746666 0.005470684 -0.000538541 0.019537202 0.008086058 0.033793309 -0.002360106 -0.006487196 0.004077098 -0.002108376 -0.000463516 -0.015556848 -0.056506512 -0.013251370 0.024211021 -0.006137967 0.004511243 0.011443572 -0.001337051 0.006592460 0.003405595 0.000734105 0.001073324 0.002118120 0.002035018 -0.000057871 0.000572689 -0.008065242 -0.001799041 -0.000973541 0.000142588 0.000990043 0.001222628 0.000020591 0.001019967 -0.000864787 0.000407877 0.005820200 -0.001732252 -0.007879379 0.005473593 -0.000659330 -0.006218598 -0.001059747 -0.002463844 -0.000867383 -0.002233976 0.000501733 -0.001758415 0.065006904 0.017275364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2042.49126926316 -2042.49249406152 -0.001224798358 -2042.49248790431 0.000006157206 -2042.49250020438 -0.000012300071 -2042.49250270008 -0.000002495696 -2042.49261605373 -0.000113353648 -2042.49261631210 -0.000000258373 -2042.49261576548 0.000000546623 -2042.49261648335 -0.000000717875 -2042.49261650438 -0.000000021024 -2042.49261650497 -0.000000000593 -2042.49261650509 -0.000000000124 -2042.49261650511 -0.000000000015 -2042.49261650510 0.000000000007 -2042.49261651 14 2.035553874018e+03 -8.069248904692e+03 2.367978509076e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063467. IVT= 166442 IEndB= 166442 NGot= 939524096 MDV= 643857450 LenX= 643857450 LenY= 643808609 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.732225 -100.729767 -100.725748 -18.732471 -14.107683 -14.048224 -14.032369 -10.013467 -10.010581 -10.003626 -9.999339 -9.993976 -9.950232 -9.949162 -9.946546 -9.945268 -9.937494 -9.929077 -9.210936 -9.208611 -9.204670 -7.037587 -7.034971 -7.030888 -7.022645 -7.021812 -7.020521 -7.019718 -7.016601 -7.015933 -0.993501 -0.946647 -0.860331 -0.845543 -0.825229 -0.809169 -0.795911 -0.772450 -0.728499 -0.701909 -0.693206 -0.655614 -0.610384 -0.586752 -0.575240 -0.546556 -0.534753 -0.502100 -0.488262 -0.475624 -0.465528 -0.434516 -0.424592 -0.419936 -0.415798 -0.411178 -0.401771 -0.394601 -0.387438 -0.368443 -0.361188 -0.359487 -0.341900 -0.339390 -0.324202 -0.315810 -0.312598 -0.300274 -0.296734 -0.279578 -0.264466 -0.261969 -0.247923 -0.242954 -0.231271 -0.218122 -0.205243 -0.085692 -0.074695 -0.063429 -0.059148 -0.046567 -0.030047 0.000524 0.044551 0.046220 0.056619 0.091742 0.097457 0.105489 0.111951 0.120228 0.123650 0.136280 0.144320 0.159479 0.165544 0.174307 0.180282 0.194306 0.195842 0.207210 0.211555 0.220395 0.230795 0.243988 0.256948 0.261826 0.268644 0.274878 0.289559 0.306159 0.310460 0.314263 0.315239 0.327740 0.333186 0.338923 0.341188 0.350453 0.358391 0.362474 0.365345 0.372638 0.379031 0.385123 0.400576 0.414033 0.417192 0.424318 0.442277 0.458112 0.475052 0.477932 0.492700 0.503070 0.509268 0.512837 0.518180 0.534777 0.550577 0.557464 0.567773 0.582764 0.593162 0.612778 0.615298 0.621292 0.650719 0.658440 0.675021 0.686525 0.701865 0.708837 0.718425 0.732588 0.735026 0.757018 0.764167 0.801602 0.837515 0.847597 0.857065 0.863250 0.876394 0.888847 0.891645 0.902285 0.927779 0.955628 0.963967 0.991061 1.008588 1.025849 1.040294 1.060526 1.081230 1.096961 1.119951 1.132248 1.157734 1.182531 1.195856 1.202185 1.265959 1.343444 1.413593 1.442874 1.472648 1.693827 5.837580 5.843501 5.860348 5.876230 5.883292 5.885408 5.900266 5.914167 5.955107 8.742293 8.878071 8.924050 22.224406 22.308024 22.508220 22.532117 22.535024 22.560050 22.569379 22.607021 22.628102 22.685951 22.740937 31.456652 31.474663 31.479164 41.560457 217.640999 217.794693 217.843330 137.016779 137.016814 137.016851 29.117672 22.044691 22.048358 22.046417 15.955865 15.957632 15.954998 15.955642 15.955505 15.954827 15.953764 15.954429 15.955746 15.953135 15.958101 21.398660 21.398413 21.398234 20.478236 20.478570 20.478622 20.498392 20.499191 20.497967 20.498481 20.497828 20.498220 1.901133 2.450819 1.875772 2.121146 2.427255 2.359394 2.533949 2.192847 2.282940 1.911390 2.159005 1.625060 1.679229 1.678290 1.747820 1.656973 1.648891 1.866739 1.426850 1.427884 1.574961 1.827830 1.753421 1.448004 1.785668 1.584812 1.202077 1.502863 1.324239 1.543524 1.601960 1.671281 1.658405 1.704351 1.880230 1.748918 1.913723 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0.26502 -0.20379 -0.38765 -0.14357 -0.02607 -0.30154 -0.06287 0.21153 -0.33490 -0.10742 -0.21049 -0.06357 -0.02201 -0.11729 -0.08278 -0.15176 -0.08689 -0.35377 0.02271 0.07779 -0.04042 -0.02262 -0.17400 -0.08676 -0.01908 0.11171 0.00710 -0.25710 -0.61950 0.53842 -0.14546 -0.21555 0.45035 -0.80767 0.78505 0.16661 0.75928 0.58946 -0.46520 0.00379 -0.07802 0.13500 0.15657 -1.85425 0.31820 -0.53699 -0.12334 -0.03307 -0.57327 -0.15475 0.41161 -0.07446 -0.21188 0.14760 -0.05860 -0.04683 0.06582 -0.02967 0.00456 0.00187 -0.00882 -0.00175 -0.01406 0.00413 0.00029 -0.00204 0.00139 -0.01009 -0.01570 -0.01253 -0.02033 -0.02121 -0.00147 0.00318 -0.14197 -0.09588 -0.01904 -0.00001 -0.00664 0.00599 0.00043 0.02230 0.00691 -0.00710 0.00210 -0.00199 -0.00289 -0.00266 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74386 1.22397 0.97536 1.00843 1.10763 0.89815 1.80312 1.80265 1.78115 0.22650 0.22718 0.22870 0.93675 0.92333 0.65167 0.90547 0.94147 0.53865 0.74385 1.22399 0.97512 1.00930 1.09696 0.92000 1.80003 1.78471 1.80234 0.22714 0.22861 0.22740 0.89326 0.69517 0.91744 0.86456 0.60437 0.94794 0.74385 1.22400 0.97488 1.00987 1.09403 0.92277 1.79529 1.79075 1.80120 0.22775 0.22806 0.22775 0.83041 0.77270 0.90017 0.79756 0.71676 0.94150 1.13253 0.85918 0.97378 0.86163 1.27896 1.06653 1.02889 0.44717 0.38204 0.23695 1.15924 0.83092 0.83149 0.73244 0.98133 1.14943 0.92823 0.09962 0.42247 0.09981 1.16016 0.82990 0.91803 0.83150 0.97163 0.91955 0.90276 0.08223 0.29881 0.12073 1.15916 0.83122 0.82428 0.70183 0.96602 1.13576 1.00589 0.12355 0.41778 0.22067 1.17431 0.81403 0.76151 0.27874 0.80245 0.92888 0.85801 -0.13725 -0.28223 0.17045 1.17425 0.81405 0.74927 0.40976 0.89904 0.85885 0.88588 -0.13171 0.24593 -0.20651 1.17440 0.81403 0.74362 0.68913 0.88832 0.87480 0.78117 0.10455 0.22730 -0.04367 1.17435 0.81413 0.76400 0.53735 0.86432 0.80850 0.93540 0.13136 0.24037 0.14927 1.17443 0.81384 0.73813 0.73268 0.90521 0.79850 0.84882 -0.00323 0.02259 0.24304 1.17440 0.81405 0.75877 0.54043 0.93063 0.91389 0.76784 0.10062 0.12973 0.22100 1.17451 0.81404 0.78814 0.23409 0.87763 0.77021 0.84787 0.09220 0.13976 0.06266 1.17445 0.81393 0.74362 0.66130 0.86852 0.84493 0.83612 -0.08187 -0.01243 0.22736 1.17440 0.81417 0.75734 0.51972 0.91117 0.93272 0.76655 -0.01893 0.11585 0.22429 1.17440 0.81408 0.75638 0.53805 0.95263 0.88572 0.77213 0.15912 -0.02516 0.20559 1.17423 0.81446 0.73174 0.69533 0.77797 0.95108 0.96437 0.08271 0.20366 0.21257 0.51220 0.22127 0.50977 0.22256 0.51292 0.24113 0.50979 0.22412 0.49722 0.19125 0.50249 0.21928 0.51089 0.26114 0.51115 0.26207 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 Cl Cl Cl O N N N C C C C C C C C C C C H H H H H H H H 0.075960 0.037806 0.000715 -0.267652 -0.234985 -0.035294 -0.386167 0.631098 0.301177 -0.253640 -0.419052 -0.274015 -0.351345 0.198894 -0.075921 -0.197289 -0.232937 -0.608117 0.266534 0.267675 0.245952 0.266087 0.311532 0.278229 0.227970 0.226783 0.00000 1.87283474e-01 4.33077400e-01 -1.19055157e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4760 1.1008 -3.0261 3.2551 -103.1941 -118.9956 -131.9548 17.6451 15.1537 -0.1268 14.8540 -0.9474 -13.9066 17.6451 15.1537 -0.1268 -151.1235 119.2099 -102.1725 -30.2495 37.0229 -91.4017 -36.7417 28.2881 -37.4668 -1.9376 -6460.7778 -1089.1935 -905.8524 458.3539 134.1724 162.7639 94.8882 6.1650 116.2193 -1340.5763 -1441.1493 -352.5833 35.6859 -26.6423 39.2251 0 -2042.4926165 3.566E-9 4.2E-4 11.0436183,-0.7043807,-10.3392376,13.1187304,11.2663737,-0.094294 C01 [X(C11H8Cl3N3O1)] 0.1872835 0.4330774 -1.1905516 @ 0.000018479 0.000039568 0.000001265 -0.000092700 -0.000417202 -0.000028611 0.000209391 -0.000277017 0.000095837 -0.000140100 0.000092763 0.000831147 -0.000539314 -0.000055627 -0.002263602 0.000444212 0.000226180 0.001223412 -0.000403402 -0.000186974 0.000065432 0.000759132 0.000268443 0.000334991 0.000583238 0.000124457 -0.000531570 -0.000342257 -0.000243912 0.001101833 -0.000114820 -0.000221132 0.000141367 -0.000878062 0.000131791 -0.000072473 -0.000314653 -0.000010196 -0.000144951 -0.000190892 0.000178881 -0.000592147 0.000752849 0.000244096 0.000085888 0.000290978 0.000179798 0.000029908 -0.000475346 0.000085412 -0.000110913 0.000050289 0.000010743 0.000072644 -0.000009856 -0.000017289 -0.000090492 -0.000087588 -0.000089281 0.000012312 0.000061680 -0.000058587 0.000022051 0.000111016 -0.000056278 0.000046388 0.000271692 0.000050948 -0.000104446 0.000067455 0.000020511 -0.000031908 -0.000029926 -0.000008136 -0.000035681 -0.000001498 -0.000011959 -0.000057680 296.4961999999999 AuxInfo=1/0/N:18,16,17,13,11,9,15,8,12,10,14,3,2,1,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26ClClClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s3s12;s13;s15s16;s7;s11;s13;s16;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000179071 EM64L-G09RevD.01 8-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H8Cl3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.4961999999999 0 1 AuxInfo=1/0/N:18,16,17,13,11,9,15,8,12,10,14,3,2,1,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26ClClClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s3s12;s13;s15s16;s7;s11;s13;s16;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5229.inp" -scrdir="/scratch/" chk=000179071-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179071 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 35 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 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 3 0 2 2 2 0 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 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| 0.002216 0.000416 0.112169 0.032604 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.410575e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1623.2238622731 220 500 220 77 77 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 26 26 26 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 0 296.4961999999999 AuxInfo=1/0/N:18,16,17,13,11,9,15,8,12,10,14,3,2,1,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26ClClClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s3s12;s13;s15s16;s7;s11;s13;s16;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.708593 0.000000 5.848820 3.264033 0.000000 3.276047 6.032911 8.823724 0.000000 2.761758 3.067790 5.286384 4.365104 0.000000 3.995022 3.886735 6.177506 4.726782 1.411207 0.000000 4.764598 6.236148 9.340898 2.333935 4.634233 4.339942 0.000000 3.241695 2.791809 4.119941 5.585990 1.433524 2.458057 6.049287 0.000000 2.887534 4.382696 7.212128 2.426994 2.258604 2.334575 2.422108 3.663621 0.000000 1.772256 3.457827 6.017694 3.062699 1.384917 2.308607 3.734228 2.545453 1.404864 0.000000 3.989442 4.538776 7.225667 3.742040 2.180062 1.361982 3.022301 3.543770 1.435508 2.235781 0.000000 3.637329 1.800348 2.805984 6.318230 2.481696 3.466904 6.762148 1.419292 4.506407 3.337007 4.490743 0.000000 4.109873 4.108067 4.624642 6.379351 2.450771 3.159133 6.960395 1.411520 4.562062 3.526883 4.312327 2.453139 0.000000 3.453844 5.487017 8.436356 1.268914 3.707280 3.776604 1.391358 5.068555 1.489708 2.591418 2.640854 5.828961 5.942872 0.000000 4.707019 2.801673 1.808231 7.610538 3.761635 4.681676 8.163245 2.441557 5.872874 4.652000 5.811891 1.411261 2.816728 7.194429 0.000000 5.088031 4.629094 4.091607 7.666253 3.744853 4.459103 8.328512 2.443438 5.918094 4.794337 5.675714 2.829400 1.409442 7.289673 2.437990 0.000000 5.341892 4.117153 2.771903 8.211831 4.259707 5.091744 8.862849 2.826473 6.475172 5.256511 6.315605 2.453310 2.445619 7.837597 1.410089 1.411231 0.000000 5.810709 7.517366 10.658233 2.854846 6.053270 5.799367 1.466672 7.455727 3.808476 5.047003 4.469999 8.138512 8.351589 2.498582 9.536355 9.719364 10.254697 0.000000 5.031842 5.432301 8.128602 4.254868 3.213383 2.111159 2.979266 4.507397 2.278089 3.302996 1.089566 5.445458 5.168362 3.065276 6.736226 6.513700 7.201479 4.316478 0.000000 4.358081 4.951590 5.718076 6.167165 2.645987 3.077855 6.733431 2.160470 4.423561 3.603736 4.095764 3.434504 1.093525 5.740116 3.910051 2.187497 3.444639 8.088277 4.848523 0.000000 5.926255 5.722776 4.943698 8.391637 4.623189 5.217783 9.101847 3.435133 6.711310 5.647340 6.417499 3.923215 2.174478 8.055571 3.428427 1.093830 2.171900 10.475479 7.188714 2.526296 0.000000 6.304369 4.969126 2.879108 9.257659 5.353093 6.158539 9.952038 3.919796 7.565153 6.330862 7.400134 3.437284 3.442068 8.917188 2.167780 2.185519 1.093411 11.339603 8.269425 4.359237 2.516146 0.000000 5.172276 6.034514 9.163021 3.230830 4.527549 3.981843 1.020403 5.935329 2.548897 3.890134 2.677501 6.608919 6.878200 2.087084 8.012582 8.234504 8.738174 2.152839 2.399616 6.685733 9.025719 9.825081 0.000000 5.547576 7.741615 10.791195 2.361402 6.242829 6.200244 2.081486 7.596094 4.008438 5.083887 4.927039 8.293428 8.443487 2.535729 9.658113 9.789583 10.339712 1.101788 4.951212 8.165338 10.519689 11.410215 3.003140 0.000000 6.291062 7.651753 10.869950 3.567227 6.600177 6.364277 2.135188 7.970892 4.432382 5.603491 5.075675 8.495471 8.985678 3.207148 9.898163 10.320706 10.734723 1.105957 4.921045 8.826610 11.142121 11.809085 2.546807 1.793015 0.000000 6.668537 8.359156 11.473301 3.650960 6.656673 6.221987 2.132821 8.084287 4.439082 5.763821 4.860974 8.873952 8.875846 3.247947 10.268944 10.271422 10.906326 1.105574 4.487397 8.503478 10.963718 11.998249 2.567315 1.797948 1.800295 0.000000 C11H8Cl3N3O 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 0 296.4961999999999 AuxInfo=1/0/N:18,16,17,13,11,9,15,8,12,10,14,3,2,1,7,6,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,18.1/rA:26ClClClO1NN2NC3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;;s5;;s1s5s9;s6s9;s2s8;s8;s4s7s9;s3s12;s13;s15s16;s7;s11;s13;s16;s17;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7073986 0.1596359 0.1523582 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= 9316 NPrTT= 46152 LenC2= 7736 LenP2D= 24175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.02D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 205 205 205 205 205 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -2042.16991871856 -2041.32350986692 0.846408851643 -2042.09771307900 -0.774203212086 -2042.44643852065 -0.348725441650 -2042.44966310264 -0.003224581986 -2042.48931843366 -0.039655331022 -2042.49189061388 -0.002572180214 -2042.49226545408 -0.000374840203 -2042.49246508497 -0.000199630897 -2042.49252370440 -0.000058619423 -2042.49255083579 -0.000027131395 -2042.49255740571 -0.000006569921 -2042.49264222301 -0.000084817293 -2042.49264191084 0.000000312167 -2042.49264237553 -0.000000464692 -2042.49264255659 -0.000000181054 -2042.49264264381 -0.000000087225 -2042.49264264661 -0.000000002796 -2042.49264264693 -0.000000000322 -2042.49264264691 0.000000000014 -2042.49264264697 -0.000000000060 -2042.49264265 21 2.035553553443e+03 -8.069247684857e+03 2.367977626494e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063823. IVT= 166798 IEndB= 166798 NGot= 939524096 MDV= 643857094 LenX= 643857094 LenY= 643808253 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= 24310 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300905110. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.36D-14 1.23D-09 XBig12= 3.85D+02 8.62D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.36D-14 1.23D-09 XBig12= 1.09D+02 1.75D+00. 78 vectors produced by pass 2 Test12= 1.36D-14 1.23D-09 XBig12= 7.59D-01 1.38D-01. 78 vectors produced by pass 3 Test12= 1.36D-14 1.23D-09 XBig12= 1.74D-03 3.91D-03. 70 vectors produced by pass 4 Test12= 1.36D-14 1.23D-09 XBig12= 5.13D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 1.36D-14 1.23D-09 XBig12= 5.37D-11 6.48D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.23D-09 XBig12= 6.59D-15 7.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 405 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.363 6.969 150.932 18.601 -0.183 122.776 376.995 8.889 300.892 37.883 -10.028 260.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1590.900S Sun Oct 8 08:38:44 2017 -100.73224 -100.72977 -100.72576 -18.73248 -14.10769 -14.04823 -14.03237 -10.01347 -10.01059 -10.00362 -9.99934 -9.99398 -9.95024 -9.94917 -9.94656 -9.94527 -9.93750 -9.92908 -9.21095 -9.20861 -9.20468 -7.03760 -7.03497 -7.03090 -7.02266 -7.02183 -7.02052 -7.01972 -7.01661 -7.01594 -0.99351 -0.94665 -0.86033 -0.84555 -0.82524 -0.80917 -0.79591 -0.77246 -0.72851 -0.70191 -0.69321 -0.65562 -0.61039 -0.58676 -0.57524 -0.54656 -0.53476 -0.50211 -0.48827 -0.47563 -0.46553 -0.43452 -0.42459 -0.41994 -0.41580 -0.41118 -0.40178 -0.39461 -0.38744 -0.36845 -0.36119 -0.35949 -0.34191 -0.33939 -0.32421 -0.31582 -0.31260 -0.30027 -0.29674 -0.27958 -0.26447 -0.26198 -0.24793 -0.24296 -0.23128 -0.21813 -0.20526 -0.08570 -0.07470 -0.06344 -0.05916 -0.04657 -0.03005 0.00052 0.04454 0.04622 0.05661 0.09173 0.09745 0.10548 0.11194 0.12022 0.12362 0.13627 0.14430 0.15947 0.16552 0.17421 0.18028 0.19428 0.19580 0.20718 0.21149 0.22040 0.23070 0.24398 0.25688 0.26180 0.26855 0.27485 0.28953 0.30615 0.31044 0.31425 0.31523 0.32774 0.33317 0.33890 0.34119 0.35040 0.35839 0.36244 0.36531 0.37265 0.37902 0.38511 0.40056 0.41401 0.41720 0.42431 0.44226 0.45810 0.47504 0.47790 0.49269 0.50306 0.50926 0.51282 0.51818 0.53477 0.55058 0.55746 0.56776 0.58274 0.59315 0.61277 0.61529 0.62127 0.65070 0.65842 0.67500 0.68651 0.70187 0.70883 0.71844 0.73257 0.73504 0.75699 0.76413 0.80157 0.83751 0.84757 0.85705 0.86324 0.87639 0.88884 0.89164 0.90227 0.92778 0.95563 0.96397 0.99103 1.00860 1.02583 1.04026 1.06050 1.08122 1.09693 1.11991 1.13220 1.15765 1.18251 1.19579 1.20221 1.26594 1.34338 1.41358 1.44287 1.47262 1.69380 5.83759 5.84349 5.86036 5.87624 5.88329 5.88539 5.90027 5.91416 5.95509 8.74229 8.87807 8.92405 22.22440 22.30802 22.50822 22.53211 22.53502 22.56004 22.56937 22.60701 22.62810 22.68594 22.74093 31.45664 31.47466 31.47915 41.56044 217.64099 217.79468 217.84332 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 Cl Cl Cl O N N N C C C C C C C C C C C H H H H H H H H 0.076095 0.037781 0.000687 -0.267535 -0.234885 -0.035275 -0.386007 0.630795 0.301248 -0.253822 -0.418957 -0.274016 -0.351179 0.198628 -0.075914 -0.197289 -0.232957 -0.608171 0.266478 0.267686 0.245960 0.266101 0.311515 0.278273 0.227976 0.226782 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 17 18 Cl Cl Cl O N N N C C C C C C C C C C C 0.076095 0.037781 0.000687 -0.267535 -0.234885 -0.035275 -0.074492 0.630795 0.301248 -0.253822 -0.152479 -0.274016 -0.083493 0.198628 -0.075914 0.048671 0.033144 0.124861 0.00000 1.59469901e-01 9.12702189e-01 -8.84012923e-01 2.39363237e+02 6.96871324e+00 1.50932216e+02 1.86012174e+01 -1.83275196e-01 1.22776370e+02 -6.6820 -3.4903 0.0015 0.0018 0.0023 0.7768 19.7671 32.5044 39.6592 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 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 19.6957 32.5018 39.5351 43.3177 95.9520 102.8140 109.4294 123.2252 168.0242 193.1050 198.0931 214.9086 230.2357 263.0464 292.6337 294.7491 347.0694 373.3956 413.3771 448.7327 477.7213 505.4905 509.1243 537.3469 553.3765 593.4826 638.7254 646.9318 711.1810 717.0674 744.0431 751.8756 784.3285 791.8000 844.4922 907.5168 932.2817 971.6176 978.4844 1012.4023 1053.7519 1087.6830 1110.8322 1121.9517 1134.3671 1153.1481 1174.6034 1195.0943 1220.8833 1236.1199 1319.1387 1362.7853 1381.3243 1396.9240 1414.2374 1419.3653 1452.2756 1469.1739 1487.9065 1507.4262 1543.9253 1570.5383 1594.4832 1612.7127 2978.9388 3058.1930 3109.7711 3157.1050 3173.7349 3185.7859 3212.0398 3563.8008 6.8783 6.6604 7.7358 12.0452 6.5869 1.4309 2.5451 9.0024 5.5121 22.8086 5.4381 6.1923 8.4214 8.1146 5.7143 7.8839 5.1132 11.8774 8.9155 8.7512 8.1470 5.7632 4.7832 4.4576 1.3353 5.2919 6.5475 8.6427 5.8815 3.2290 5.8793 7.0495 4.3808 1.5732 1.4355 1.4527 4.8990 4.4845 1.4910 7.4101 5.1078 3.3107 2.8246 1.2961 1.6213 1.5817 1.7815 1.5460 2.6874 2.5340 5.3602 11.4194 3.3180 4.9315 2.8182 1.1882 1.4295 3.6528 1.0503 1.6180 4.9792 7.0631 7.4599 7.2645 1.0350 1.1024 1.0980 1.0875 1.0931 1.1000 1.0972 1.0776 0.0016 0.0041 0.0071 0.0133 0.0357 0.0089 0.0180 0.0805 0.0917 0.5011 0.1257 0.1685 0.2630 0.3308 0.2883 0.4035 0.3629 0.9757 0.8976 1.0382 1.0955 0.8676 0.7305 0.7583 0.2409 1.0982 1.5738 2.1312 1.7527 0.9782 1.9177 2.3480 1.5878 0.5811 0.6032 0.7049 2.5087 2.4943 0.8411 4.4749 3.3416 2.3077 2.0535 0.9613 1.2292 1.2392 1.4482 1.3009 2.3601 2.2813 5.4956 12.4953 3.7300 5.6699 3.3210 1.4103 1.7763 4.6454 1.3700 2.1662 6.9930 10.2647 11.1744 11.1319 5.4113 6.0746 6.2563 6.3864 6.4872 6.5776 6.6695 8.0639 4.4053 1.0672 5.3893 0.4955 1.9233 0.1391 0.3281 0.5181 1.1931 0.1250 0.5504 1.1774 1.8978 3.9378 6.1557 4.2250 19.3042 2.3452 1.4789 2.5595 2.4606 7.5305 2.0275 44.2434 79.3343 0.5732 2.7490 2.1968 9.0061 18.4001 14.6284 36.7509 25.7031 59.4240 19.3768 3.3741 46.0498 31.9145 2.8876 18.0224 17.5468 2.2356 6.8773 0.1954 59.6681 11.4872 12.3355 5.2427 13.8140 80.2141 33.3783 2.6470 8.6834 29.4436 50.6843 37.8286 144.2824 43.1617 16.4961 23.6073 326.1361 20.9492 25.1125 154.8412 84.7173 36.0404 1.6151 4.1200 1.3001 3.5697 1.2449 17.9568 17 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.03 -0.16 -0.11 0.04 -0.05 0.11 0.02 0.03 0.13 0.07 -0.23 -0.02 -0.01 -0.02 -0.04 -0.04 0.08 0.03 -0.08 0.20 0.04 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.01 -0.07 -0.05 -0.04 0.09 0.05 0.01 0.00 0.02 -0.02 0.04 -0.16 0.00 -0.02 0.00 0.00 0.03 0.02 -0.02 0.07 -0.17 -0.01 0.07 -0.08 -0.08 0.21 0.06 -0.05 0.16 0.09 -0.03 0.04 -0.22 -0.03 0.10 -0.25 -0.01 0.09 -0.09 -0.15 0.37 0.03 0.00 0.01 0.06 -0.16 0.31 -0.11 -0.08 0.32 0.26 -0.03 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