Gaussian 09 GINC-KIMIK2035 CBGUSER 000247827 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 173.55539999999996 0 1 AuxInfo=1/0/N:6,7,8,9,12,11,4,10,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:18ClON2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s1s8s9;s2;s3s11;s6;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4318.inp" -scrdir="/scratch/" chk=000247827.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 000247827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 4 6 6 7 7 8 8 9 9 11 11 12 10 5 11 5 12 5 6 7 8 13 9 14 10 15 10 16 12 17 18 1.7242 1.4206 1.3946 1.3301 1.4115 1.4551 1.4069 1.4076 1.3951 1.0928 1.3957 1.0946 1.398 1.0904 1.3974 1.0907 1.3746 1.0661 1.0776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 6 2 2 3 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 2 12 3 3 11 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 12 6 7 7 3 4 4 8 13 13 9 14 14 10 15 15 10 16 16 8 9 9 12 17 17 11 18 18 104.6543 106.4292 120.4078 119.2515 120.3407 111.513 116.5672 131.9198 119.9969 119.7373 120.2658 119.8995 119.7756 120.3249 118.744 120.6485 120.6074 118.8108 120.5589 120.6302 118.8695 118.9224 122.2081 108.7129 114.0079 137.2792 108.6906 120.7187 130.5907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 6 6 15 15 7 7 16 16 2 2 17 17 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 11 11 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 3 4 12 17 2 4 11 18 2 3 2 3 8 13 8 13 9 14 9 14 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 8 3 18 3 18 0.0011 -179.9932 -0.0165 179.994 0.0142 -179.9927 -0.0245 179.9966 -0.0236 179.9836 179.9815 -0.0113 -179.993 0.0029 0.0018 179.9978 179.9925 -0.0012 -0.0024 -179.9961 -0.0016 179.9939 -179.9975 -0.0021 0.0028 -179.9941 179.9964 -0.0005 179.9898 0.002 -0.0057 -179.9935 -179.9904 -0.0026 0.0065 179.9943 0.0257 -179.9983 -179.9885 -0.0125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 108 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3585 LenP2D= 12579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.06D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01360 0.01677 0.01805 0.01832 0.02011 0.02063 0.02067 0.02078 0.02110 0.02119 0.02127 0.02135 0.02137 0.02210 0.02298 0.13089 0.16000 0.16000 0.16002 0.16030 0.16311 0.17011 0.22004 0.23198 0.23795 0.24887 0.25002 0.25006 0.27087 0.30339 0.34291 0.34502 0.34749 0.34844 0.36312 0.37740 0.38362 0.39582 0.41295 0.41749 0.43363 0.44878 0.45159 0.45849 0.46080 0.48812 0.50585 0.57964 RFO step: Lambda=-5.33459310D-06. 1 2 3 0.00149008 0.00000144 0.00000000 0.00000129 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.44289 2.69721 2.66708 2.52163 2.66920 2.75500 2.68616 2.68814 2.66279 2.06740 2.66037 2.06774 2.66339 2.06701 2.66526 2.06690 2.61184 2.05017 2.05308 1.82200 1.84631 2.11913 2.07839 2.08566 1.95814 2.06840 2.25664 2.10115 2.09025 2.09179 2.10201 2.07719 2.10399 2.07562 2.10646 2.10110 2.07498 2.10653 2.10168 2.07804 2.07820 2.12695 1.88259 2.03681 2.36379 1.91573 2.11721 2.25025 -0.00030 3.14113 0.00098 -3.14129 -0.00049 3.14128 0.00113 -3.14125 0.00006 3.14146 -3.14152 -0.00012 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00002 -3.14158 -0.00002 3.14159 3.14158 0.00000 -0.00002 3.14158 3.14158 0.00000 -3.14159 0.00002 0.00000 -3.14159 -3.14158 0.00000 0.00000 3.14158 -0.00134 3.14113 3.14112 0.00040 -0.00015 -0.00074 -0.00045 0.00028 -0.00054 0.00019 -0.00021 -0.00017 0.00041 -0.00002 0.00034 0.00002 -0.00009 -0.00019 -0.00008 -0.00017 0.00022 -0.00020 -0.00005 -0.00037 -0.00031 -0.00015 -0.00004 0.00019 0.00050 -0.00048 -0.00003 -0.00004 -0.00008 0.00013 -0.00008 -0.00003 0.00011 -0.00017 0.00009 0.00008 -0.00012 0.00008 0.00004 -0.00008 -0.00013 0.00022 0.00034 -0.00051 0.00017 -0.00016 -0.00002 0.00018 0.00002 0.00002 -0.00006 -0.00002 0.00003 0.00002 -0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00002 0.00003 -0.00002 -0.00096 0.00014 -0.00016 -0.00004 -0.00004 0.00002 0.00006 -0.00001 -0.00003 -0.00001 0.00002 0.00001 0.00026 0.00006 0.00021 0.00006 0.00011 0.00008 0.00004 -0.00024 0.00000 0.00001 0.00002 -0.00003 0.00014 -0.00029 0.00014 -0.00005 0.00000 0.00005 -0.00002 0.00009 -0.00007 0.00032 -0.00015 -0.00017 0.00030 -0.00015 -0.00015 0.00026 0.00026 -0.00052 0.00025 -0.00032 0.00006 -0.00016 -0.00018 0.00034 0.00002 0.00004 -0.00008 -0.00002 0.00004 0.00003 -0.00010 -0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00004 0.00004 -0.00003 0.00153 -0.00194 -0.00066 0.00050 -0.00096 0.00054 -0.00055 -0.00035 0.00100 -0.00005 0.00077 0.00003 -0.00064 -0.00067 -0.00053 -0.00061 0.00019 -0.00060 -0.00022 -0.00093 -0.00098 -0.00054 -0.00018 0.00072 0.00144 -0.00113 -0.00031 -0.00004 -0.00059 0.00063 -0.00025 -0.00052 0.00077 -0.00125 0.00064 0.00061 -0.00101 0.00065 0.00036 -0.00082 -0.00101 0.00183 0.00065 -0.00197 0.00132 -0.00017 0.00001 0.00017 0.00082 0.00116 -0.00246 -0.00079 0.00111 0.00072 -0.00271 -0.00079 -0.00022 0.00019 -0.00024 0.00017 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 0.00003 0.00001 0.00003 0.00000 0.00005 0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00326 0.00116 0.00114 -0.00097 0.00057 -0.00180 -0.00082 0.00046 -0.00100 0.00056 -0.00048 -0.00036 0.00097 -0.00006 0.00079 0.00004 -0.00038 -0.00061 -0.00032 -0.00055 0.00030 -0.00052 -0.00018 -0.00117 -0.00099 -0.00053 -0.00016 0.00069 0.00158 -0.00141 -0.00017 -0.00009 -0.00058 0.00067 -0.00027 -0.00043 0.00070 -0.00093 0.00049 0.00044 -0.00071 0.00050 0.00021 -0.00056 -0.00075 0.00131 0.00090 -0.00228 0.00138 -0.00033 -0.00018 0.00051 0.00084 0.00120 -0.00254 -0.00081 0.00115 0.00075 -0.00280 -0.00082 -0.00024 0.00019 -0.00025 0.00017 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00004 -0.00003 0.00004 0.00001 0.00003 0.00000 0.00005 0.00002 0.00003 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00338 0.00120 0.00118 -0.00100 3.44347 2.69542 2.66627 2.52209 2.66821 2.75556 2.68568 2.68779 2.66376 2.06734 2.66116 2.06779 2.66301 2.06640 2.66494 2.06635 2.61214 2.04965 2.05290 1.82083 1.84533 2.11859 2.07824 2.08635 1.95973 2.06699 2.25647 2.10106 2.08966 2.09247 2.10174 2.07676 2.10469 2.07469 2.10695 2.10154 2.07427 2.10702 2.10189 2.07747 2.07745 2.12826 1.88349 2.03452 2.36517 1.91540 2.11703 2.25076 0.00054 -3.14086 -0.00156 3.14109 0.00066 -3.14115 -0.00167 3.14111 -0.00017 -3.14154 3.14141 0.00005 3.14158 -0.00001 0.00000 -3.14159 3.14158 0.00000 -0.00003 3.14158 0.00002 -3.14159 -3.14157 0.00000 0.00003 -3.14158 -3.14157 0.00000 3.14158 -0.00001 0.00001 -3.14159 3.14157 -0.00001 0.00000 -3.14159 0.00204 -3.14086 -3.14089 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000742 0.000189 0.007825 0.001490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.896178e-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 1 2 2 3 3 4 4 4 6 6 7 7 8 8 9 9 11 11 12 10 5 11 5 12 5 6 7 8 13 9 14 10 15 10 16 12 17 18 1.8219 1.4273 1.4114 1.3344 1.4125 1.4579 1.4215 1.4225 1.4091 1.094 1.4078 1.0942 1.4094 1.0938 1.4104 1.0938 1.3821 1.0849 1.0864 -DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001 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 5 5 5 5 6 2 2 3 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 2 12 3 3 11 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 11 12 6 7 7 3 4 4 8 13 13 9 14 14 10 15 15 10 16 16 8 9 9 12 17 17 11 18 18 104.393 105.786 121.4171 119.0832 119.4997 112.1933 118.5107 129.296 120.3868 119.7624 119.8508 120.4363 119.0143 120.5495 118.9243 120.6915 120.3842 118.8877 120.695 120.4173 119.0627 119.0721 121.8653 107.8646 116.7004 135.435 109.7631 121.307 128.9299 -DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 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 11 11 5 5 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 6 6 15 15 7 7 16 16 2 2 17 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 11 11 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 3 4 12 17 2 4 11 18 2 3 2 3 8 13 8 13 9 14 9 14 10 15 10 15 10 16 10 16 1 9 1 9 1 8 1 8 3 18 3 -0.017 -180.0263 0.0563 180.0174 -0.0282 -180.0176 0.0648 180.0195 0.0036 -180.0076 180.0041 -0.0071 180.0004 0.0001 -0.0001 -180.0004 180.0006 0.0003 0.0011 180.0008 -0.0009 -180.0004 -180.0006 -0.0001 -0.0011 -180.0005 -180.0008 -0.0002 180.0004 0.0009 -0.0001 -179.9996 180.0006 0.0001 0.0 -180.0005 -0.0765 -180.0268 -180.027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 0 0 0 0 0 0 0 0 0 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74381 1.22405 0.97432 1.01001 1.08751 0.92516 1.78318 1.80370 1.80213 0.22824 0.22683 0.22762 0.68190 0.94023 0.91286 0.52043 0.95002 0.96057 1.13242 0.85922 0.96054 0.88808 1.03225 1.17719 1.20941 0.19258 0.33116 0.45536 1.15981 0.83027 0.88976 0.76797 0.91000 1.12984 0.87030 -0.03855 0.28552 0.29649 1.17428 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6.390804 0.000000 8.237428 2.258102 1.412482 3.628683 2.191165 4.653867 4.358926 5.982084 5.753981 6.420592 1.382127 0.000000 4.964765 2.525250 4.074328 2.182047 2.740337 1.094018 3.447995 2.171869 3.929731 3.421683 3.929496 4.637178 0.000000 4.972106 4.100306 2.671357 2.175016 2.680699 3.442849 1.094203 3.928876 2.178336 3.426077 4.755122 4.083415 4.344799 0.000000 2.920672 4.940230 5.933597 3.451346 4.688548 2.180676 3.928525 1.093816 3.451780 2.177695 6.348853 6.832034 2.511941 5.022659 0.000000 2.922442 5.910124 5.080868 3.451733 4.660731 3.929410 2.179510 3.451800 1.093757 2.178890 6.898650 6.476932 5.023429 2.522301 4.348901 0.000000 9.034243 2.131890 3.361773 4.558501 3.257210 4.984990 5.739250 6.390007 6.995374 7.250404 1.084903 2.285586 4.452470 5.829665 6.952779 7.914323 0.000000 9.171587 3.320884 2.184094 4.617937 3.220265 5.714115 5.179748 7.017712 6.587542 7.368745 2.231087 1.086442 5.723590 4.723757 7.894674 7.210839 2.838997 0.000000 3.4438361 0.3487386 0.3166710 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= 135 135 135 136 136 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 19970 LenC2= 3574 LenP2D= 12498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.80D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 135 135 135 136 136 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -935.700821164285 -935.726455367858 -0.025634203573 -935.820060183580 -0.093604815721 -935.424812170312 0.395248013268 -935.811509140131 -0.386696969819 -935.861374549554 -0.049865409423 -935.861481858493 -0.000107308938 -935.861523854202 -0.000041995709 -935.861529156018 -0.000005301816 -935.861564724533 -0.000035568516 -935.861564852049 -0.000000127516 -935.861564787440 0.000000064609 -935.861564953595 -0.000000166155 -935.861564965997 -0.000000012402 -935.861564966653 -0.000000000656 -935.861564966722 -0.000000000070 -935.861564966716 0.000000000007 -935.861564966716 -0.000000000001 -935.861564967 18 9.328148366991e+02 -3.585221917983e+03 1.024788915361e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.85570941e-01 4.79158868e-01 4.25124079e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.045767756 0.001283061 -0.000004563 0.005361136 0.004024978 0.000017609 0.003408589 -0.008470407 -0.000044459 -0.014112634 -0.004685675 -0.000000018 -0.001388320 0.002982801 0.000018229 -0.004026344 0.009537571 -0.000001502 -0.002945873 -0.010207258 -0.000004719 -0.000513393 0.006939807 0.000000943 -0.000912969 -0.008104017 0.000005877 -0.020883923 0.000092394 -0.000006569 -0.001375156 0.001271631 -0.000039083 0.007380843 -0.002297618 0.000053805 -0.000137641 0.000264647 0.000000789 -0.000925000 0.000890457 0.000001629 0.001671295 0.001631178 0.000001906 0.001704542 -0.001319311 0.000002100 -0.012493677 0.008387978 -0.000001557 -0.005579229 -0.002222218 -0.000000416 0.045767756 0.008125562 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -935.867741528111 -935.867785488253 -0.000043960142 -935.867779433792 0.000006054461 -935.867789192323 -0.000009758531 -935.867789289697 -0.000000097374 -935.867789347683 -0.000000057986 -935.867789349802 -0.000000002120 -935.867789350280 -0.000000000478 -935.867789350371 -0.000000000091 -935.867789350391 -0.000000000020 -935.867789350 10 9.323293978748e+02 -3.566417444585e+03 1.015688950630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193991. IVT= 79066 IEndB= 79066 NGot= 939524096 MDV= 890731646 LenX= 890731646 LenY= 890711605 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= 9870 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 O O O O O O O O O O O O O O O O O O O O O O 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 -100.710055 -18.849705 -14.017847 -10.003330 -9.978600 -9.975720 -9.947767 -9.945252 -9.931588 -9.930907 -9.930881 -9.928838 -9.189064 -7.014798 -7.001190 -7.000689 -1.046010 -0.861497 -0.820810 -0.778890 -0.726355 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22.248934 22.381452 22.464429 22.550652 22.569413 22.592670 22.665887 22.682662 22.757493 31.512428 41.482064 217.699245 137.016889 29.115629 22.046512 15.953863 15.956728 15.956117 15.955262 15.954054 15.954651 15.954365 15.955153 15.954655 21.398094 20.479098 20.497446 20.497668 2.388995 2.230145 1.835015 2.203222 1.969348 1.623448 2.018469 1.595972 1.827211 1.658398 1.608253 1.414783 1.485958 1.440097 1.590390 1.451702 1.514104 1.302377 1.566346 1.109853 2.167311 1.848969 1.433770 1.675954 1.813715 2.380528 1.645143 1.148537 2.005759 1.564743 1.778022 1.389509 1.715826 2.666795 1.866372 2.145641 1.832428 1.763575 1.485475 1.475193 1.425112 1.289446 1.383000 1.684813 1.251397 1.411467 0.948759 1.395638 1.184836 1.265016 1.281677 2.032661 1.827364 1.649883 1.360888 1.335584 1.316901 1.620435 1.364662 1.559129 1.425969 1.875272 2.258601 1.526108 2.080088 1.500055 1.899832 2.322578 2.318216 2.263906 1.470937 2.595152 1.534846 2.541709 2.707070 2.381284 2.763580 2.714093 2.084988 2.469738 2.562782 2.498189 2.349695 3.213976 2.533775 2.714867 2.657886 2.705400 2.652225 2.750066 2.713295 2.761102 2.585620 2.850990 2.952167 3.060148 3.035350 2.917033 3.498929 2.667620 3.008861 2.671548 2.812044 2.841642 2.851529 3.927219 2.992281 5.341196 16.518991 16.514920 16.580787 34.859079 57.409285 57.399285 57.409203 57.407123 57.400415 57.395351 57.393620 57.397068 57.381658 80.069376 105.844516 561.917024 9.323293978748D+02 PT358.400S 2018-01-28T10:10:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C H H H H H H -0.002555 -0.238209 -0.101408 0.358142 0.087878 -0.334387 -0.362813 -0.206750 -0.202604 -0.147232 -0.151603 -0.305439 0.268608 0.274756 0.259009 0.260085 0.274177 0.270344 0.00000 -9.97572 -9.94777 -9.94525 -9.93159 -9.93091 -9.93088 -9.92884 -9.18906 -7.01480 -7.00119 -7.00069 -1.04601 -0.86150 -0.82081 -0.77889 -0.72635 -0.70180 -0.67326 -0.59012 -0.58155 -0.55998 -0.52964 -0.49725 -0.45883 -0.43994 -0.42967 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0.10072 -0.00007 -0.00006 0.00001 -0.00002 -0.02514 -0.00007 0.17604 0.00017 -0.01100 -0.05543 0.01233 0.65009 -0.19343 0.38564 -0.23120 -0.34025 0.80647 0.00858 0.22748 -1.04401 -0.00178 -0.00054 0.33349 -0.19074 -0.40422 -0.00077 -0.39269 0.00189 -2.04145 2.20789 -0.69552 0.01547 -0.18059 0.08909 -0.00031 -0.42400 0.01999 1.23084 0.17438 -0.24397 0.63873 0.00062 0.18810 -0.00619 0.63415 -0.17937 -1.30392 1.71234 -0.33045 0.00063 0.02958 0.18375 -0.64805 -0.37175 0.00050 -0.19377 0.21877 -0.00033 -0.06294 -0.65451 -0.73629 0.62738 0.98646 -0.80432 -0.38096 -0.46603 0.34601 -0.31659 0.38319 -0.32397 -2.65483 -0.78200 -1.49932 -0.68782 2.43015 -1.44714 -1.46511 0.05093 0.85266 0.00002 0.00764 0.01327 -0.03002 -0.08626 0.03549 -0.02895 -0.00206 0.00070 0.01660 -0.01272 0.00033 -0.01490 -0.05725 0.05180 -0.00614 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74383 1.22402 0.97461 1.01036 1.08872 0.92832 1.78176 1.80343 1.80231 0.22889 0.22718 0.22789 0.65669 0.93279 0.91187 0.56074 0.96752 0.97757 1.13244 0.85920 0.96145 0.89412 1.02081 1.17449 1.21072 0.19427 0.33750 0.45617 1.15984 0.83024 0.89189 0.77467 0.91359 1.11979 0.86905 -0.02482 0.27630 0.29703 1.17431 0.81394 0.75510 0.44087 0.88742 0.93375 0.80239 -0.09445 -0.28078 0.22097 1.17449 0.81384 0.78899 0.33862 0.92373 0.74900 0.84184 -0.09587 0.15307 0.21381 1.17438 0.81404 0.75341 0.55739 0.92126 0.93802 0.75119 0.05879 0.13918 0.23158 1.17439 0.81403 0.75527 0.56126 0.92081 0.94168 0.74439 0.07046 0.15182 0.22140 1.17438 0.81409 0.75326 0.52256 0.92027 0.92809 0.77012 0.00946 0.08074 0.23062 1.17438 0.81409 0.75356 0.52136 0.92249 0.92665 0.76897 0.01505 0.07361 0.23147 1.17452 0.81399 0.75413 0.63271 0.75047 0.95701 0.81876 -0.04169 -0.00715 0.25050 1.17447 0.81414 0.77735 0.43277 0.74576 0.94933 0.84745 0.04325 0.11302 0.24261 1.17440 0.81422 0.76836 0.46262 0.88325 0.90413 0.81357 0.10894 0.12309 0.24576 0.51201 0.22342 0.51006 0.21346 0.51102 0.23073 0.51084 0.22947 0.50725 0.22377 0.51060 0.22337 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C H H H H H H -0.048516 -0.241165 -0.107592 0.346470 0.098474 -0.339244 -0.355500 -0.203586 -0.201621 -0.103241 -0.140151 -0.298333 0.264566 0.276477 0.258253 0.259694 0.268980 0.266033 0.00000 -8.94840467e-01 4.49914214e-01 -3.79602076e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2745 1.1436 -0.0001 2.5458 -70.1143 -70.6676 -79.5136 -3.5951 0.0004 -0.0018 3.3175 2.7642 -6.0817 -3.5951 0.0004 -0.0018 -198.2561 3.8037 -0.0013 -20.4583 8.5575 0.0012 -31.6002 -0.3549 -0.0018 0.0111 -3455.3895 -432.2802 -84.8435 -25.3650 0.0745 -13.4220 0.0044 0.0824 0.0076 -625.4940 -657.2086 -100.2740 -0.0425 0.0278 1.2598 0 -935.8677894 7.89E-9 2.9E-4 2.4664937,2.0551137,-4.5216073,-2.6728942,0.0002854,-0.0013649 C01 [X(C9H6Cl1N1O1)] -0.8948405 0.4499142 -0.000038 @ -0.000148404 -0.000017907 0.000000215 0.000253490 -0.000072368 -0.000079905 -0.000435342 -0.000276840 0.000107637 0.000563498 0.000156950 -0.000001159 -0.001083057 0.000679626 -0.000018345 -0.000532929 -0.000093680 -0.000000566 -0.000449834 0.000079285 0.000002457 0.000731984 0.000226666 0.000001870 0.000621932 -0.000179900 -0.000002231 -0.000283132 0.000010792 -0.000000584 0.000377912 -0.000179061 0.000126396 0.000222042 -0.000307631 -0.000136952 -0.000075135 -0.000066493 -0.000000473 -0.000073845 0.000016279 0.000000998 -0.000094682 -0.000169271 0.000000123 -0.000076572 0.000157313 -0.000000075 0.000379658 0.000081107 0.000011964 0.000102418 -0.000044867 -0.000011367 173.55539999999996 AuxInfo=1/0/N:6,7,8,9,12,11,4,10,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:18ClON2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s1s8s9;s2;s3s11;s6;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000247827 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C9H6ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.55539999999996 0 1 AuxInfo=1/0/N:6,7,8,9,12,11,4,10,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:18ClON2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s1s8s9;s2;s3s11;s6;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15127.inp" -scrdir="/scratch/" chk=000247827-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 000247827 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 3 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001076 0.000289 0.009781 0.002013 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.516093e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.5313579652 140 324 140 46 46 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:6,7,8,9,12,11,4,10,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:18ClON2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s1s8s9;s2;s3s11;s6;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.903029 0.000000 6.996798 2.292735 0.000000 4.631684 2.479735 2.523914 0.000000 6.089332 1.427304 1.334390 1.457882 0.000000 4.103832 2.880416 3.782706 1.421456 2.511255 0.000000 4.103146 3.774810 3.001825 1.422503 2.482950 2.456708 0.000000 2.792928 4.289496 4.975697 2.456093 3.798178 1.409087 2.834779 0.000000 2.793871 4.936076 4.408593 2.456501 3.778837 2.835717 1.407806 2.464643 0.000000 1.821900 5.119367 5.204271 2.809784 4.267462 2.427550 2.426841 1.409407 1.410393 0.000000 8.200429 1.411360 2.285957 3.624001 2.242900 4.259651 4.719152 5.664527 6.017966 6.390804 0.000000 8.237428 2.258101 1.412482 3.628683 2.191165 4.653867 4.358926 5.982084 5.753980 6.420592 1.382127 0.000000 4.964765 2.525250 4.074326 2.182046 2.740337 1.094019 3.447994 2.171868 3.929730 3.421683 3.929496 4.637177 0.000000 4.972106 4.100306 2.671358 2.175016 2.680699 3.442849 1.094204 3.928876 2.178336 3.426077 4.755122 4.083414 4.344799 0.000000 2.920671 4.940231 5.933597 3.451347 4.688548 2.180676 3.928525 1.093816 3.451780 2.177696 6.348854 6.832034 2.511942 5.022660 0.000000 2.922442 5.910125 5.080868 3.451732 4.660731 3.929410 2.179510 3.451801 1.093758 2.178890 6.898650 6.476932 5.023429 2.522301 4.348901 0.000000 9.034242 2.131889 3.361772 4.558501 3.257210 4.984990 5.739250 6.390006 6.995373 7.250404 1.084903 2.285587 4.452470 5.829665 6.952779 7.914323 0.000000 9.171586 3.320884 2.184095 4.617937 3.220265 5.714115 5.179748 7.017712 6.587541 7.368746 2.231087 1.086442 5.723590 4.723757 7.894675 7.210839 2.838997 0.000000 C9H6ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.55539999999996 AuxInfo=1/0/N:6,7,8,9,12,11,4,10,5,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2/rA:18ClON2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s2s3s4;s4;s4;s6;s7;s1s8s9;s2;s3s11;s6;s7;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;; 3.4438371 0.3487386 0.3166711 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= 3916 NPrTT= 19970 LenC2= 3574 LenP2D= 12498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 7.80D-04 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 136 136 136 136 136 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -935.719118871255 -935.735610863142 -0.016491991887 -935.826604597692 -0.090993734549 -935.796689484315 0.029915113377 -935.865215259821 -0.068525775506 -935.867503307130 -0.002288047308 -935.867705900687 -0.000202593558 -935.867740542397 -0.000034641710 -935.867743173411 -0.000002631013 -935.867787640329 -0.000044466919 -935.867787668365 -0.000000028036 -935.867787706456 -0.000000038091 -935.867787886365 -0.000000179909 -935.867787896637 -0.000000010271 -935.867787897161 -0.000000000525 -935.867787897254 -0.000000000092 -935.867787897257 -0.000000000004 -935.867787897261 -0.000000000004 -935.867787897 18 9.323293967220e+02 -3.566417540861e+03 1.015688998277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120501. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.59D-15 1.75D-09 XBig12= 5.82D+02 2.09D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.59D-15 1.75D-09 XBig12= 8.64D+01 2.31D+00. 54 vectors produced by pass 2 Test12= 7.59D-15 1.75D-09 XBig12= 1.02D+00 1.74D-01. 54 vectors produced by pass 3 Test12= 7.59D-15 1.75D-09 XBig12= 1.31D-03 5.56D-03. 48 vectors produced by pass 4 Test12= 7.59D-15 1.75D-09 XBig12= 3.58D-07 6.97D-05. 12 vectors produced by pass 5 Test12= 7.59D-15 1.75D-09 XBig12= 3.36D-11 5.89D-07. 2 vectors produced by pass 6 Test12= 7.59D-15 1.75D-09 XBig12= 9.53D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.625 0.101 105.054 0.006 0.007 43.748 399.506 1.837 239.692 0.003 0.022 63.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT550S 2018-01-28T10:13:15.000+01:00 -100.71006 -18.84971 -14.01785 -10.00333 -9.97860 -9.97572 -9.94777 -9.94525 -9.93159 -9.93091 -9.93088 -9.92884 -9.18907 -7.01480 -7.00119 -7.00069 -1.04601 -0.86150 -0.82081 -0.77889 -0.72635 -0.70180 -0.67326 -0.59012 -0.58155 -0.55998 -0.52964 -0.49725 -0.45883 -0.43994 -0.42967 -0.42546 -0.40904 -0.39845 -0.39409 -0.36191 -0.35517 -0.34191 -0.32879 -0.31049 -0.29284 -0.27532 -0.25690 -0.24991 -0.24627 -0.21229 -0.09191 -0.05942 -0.02809 -0.02047 0.00757 0.05619 0.09381 0.09430 0.09821 0.10968 0.12773 0.13916 0.14522 0.15228 0.16972 0.18357 0.19434 0.21586 0.23471 0.24463 0.26912 0.27033 0.29095 0.29481 0.30889 0.30990 0.31573 0.32921 0.33258 0.33822 0.33902 0.35736 0.36491 0.37424 0.38771 0.39245 0.39323 0.40573 0.40859 0.41790 0.44316 0.45745 0.48602 0.48663 0.50167 0.52600 0.58355 0.60269 0.60478 0.60866 0.62440 0.65027 0.65842 0.68109 0.69511 0.72860 0.73406 0.76172 0.79591 0.82290 0.84770 0.85595 0.90631 0.92609 0.96193 0.96959 1.02996 1.04455 1.09120 1.10005 1.16473 1.17560 1.22940 1.27428 1.36391 1.40161 1.44016 1.73027 5.86791 5.89941 5.90249 8.79783 22.24893 22.38145 22.46443 22.55065 22.56941 22.59267 22.66589 22.68266 22.75749 31.51243 41.48206 217.69924 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O N C C C C C C C C C H H H H H H -0.048517 -0.241165 -0.107591 0.346488 0.098473 -0.339266 -0.355488 -0.203572 -0.201633 -0.103245 -0.140152 -0.298332 0.264564 0.276475 0.258250 0.259697 0.268980 0.266033 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl O N C C C C C C C C C -0.048517 -0.241165 -0.107591 0.346488 0.098473 -0.074702 -0.079013 0.054679 0.058064 -0.103245 0.128828 -0.032298 0.00000 8.98889258e-01 -4.41782584e-01 -3.77502771e-05 2.15625210e+02 1.01293192e-01 1.05053762e+02 5.84320642e-03 7.08222806e-03 4.37475781e+01 -8.7820 -0.0017 -0.0014 -0.0013 2.3868 6.2184 64.6928 66.7621 114.4370 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 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 64.6586 66.7223 114.4369 179.3090 266.6355 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