Gaussian 09 GINC-KIMIK2065 CBGUSER 000096928 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 225.59019999999987 0 1 AuxInfo=1/0/N:13,14,10,11,15,12,6,7,16,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:22ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;;s4s6;s3s4;s2s3s6;s6;s7;s8;s10;s11s13;s12;s1s5s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19044.inp" -scrdir="/scratch/" chk=000096928.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 3 0 2 2 2 0 0 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 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 1 2 3 3 3 4 4 5 6 6 6 7 8 10 10 11 11 12 12 13 13 14 15 15 16 9 5 8 9 7 8 16 7 9 10 11 12 13 17 14 18 15 19 14 20 21 16 22 1.7293 1.2274 1.3696 1.3897 1.3962 1.4041 1.2991 1.2915 1.3996 1.4787 1.3988 1.3993 1.4783 1.394 1.0864 1.3959 1.0874 1.3302 1.0838 1.3935 1.0861 1.0862 1.4692 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 7 3 7 7 9 4 4 6 3 3 4 2 2 3 6 6 13 7 7 14 8 8 15 10 10 14 11 11 13 12 12 16 1 1 5 3 3 3 4 5 6 6 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 8 9 9 8 16 9 10 10 6 11 11 4 12 12 3 6 6 13 17 17 14 18 18 15 19 19 14 20 20 13 21 21 16 22 22 5 15 15 122.736 114.4523 122.8118 118.297 117.8921 118.6334 120.8917 120.4749 122.3567 118.8804 118.7629 123.3543 117.3689 119.2768 125.3661 120.0871 114.5468 119.6286 121.3929 118.9785 120.5881 120.2174 119.1945 120.0822 118.6088 121.309 120.0432 119.9801 119.9767 120.0855 119.9351 119.9794 116.4315 122.8197 120.7488 115.4616 119.049 125.4893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 9 9 5 5 8 8 8 8 7 7 3 3 9 9 10 10 7 7 10 10 7 7 9 9 4 4 6 6 3 3 4 4 6 6 17 17 7 7 18 18 8 8 19 19 10 10 20 20 12 12 22 22 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 5 5 8 8 8 8 9 9 9 9 7 7 8 8 16 16 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 16 4 12 4 12 2 6 2 6 6 11 3 12 1 15 4 11 4 11 2 3 2 3 13 17 13 17 14 18 14 18 15 19 15 19 14 20 14 20 13 21 13 21 16 22 16 22 11 21 11 21 1 5 1 5 0.0099 -179.9992 179.9897 -0.0137 -0.0004 179.9962 0.0323 -179.9997 -179.9768 -0.0088 -0.0002 179.9903 0.0053 -179.9912 -179.9976 -0.0007 -0.0092 -179.9997 179.9951 0.0046 179.983 0.0131 -0.0214 -179.9912 0.0095 179.9952 -179.9861 -0.0004 179.9998 0.0107 -0.0093 -179.9984 0.0085 -179.9942 -179.9948 0.0025 -0.0189 179.9954 179.995 0.0093 0.0 179.9987 179.9892 -0.0121 -0.0002 179.9973 -179.9975 0.0001 0.0143 -179.9844 -180.0 0.0013 179.9929 -0.004 -0.0048 179.9984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 6328 NPrTT= 32738 LenC2= 5671 LenP2D= 19452. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.45D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01328 0.01465 0.01535 0.01621 0.01768 0.01802 0.01903 0.01908 0.02018 0.02033 0.02120 0.02125 0.02136 0.02157 0.02161 0.02171 0.02235 0.02334 0.02559 0.13979 0.16000 0.16000 0.16002 0.16027 0.16151 0.18676 0.22015 0.22585 0.22679 0.24504 0.24813 0.25000 0.25000 0.25101 0.25360 0.27138 0.28356 0.34069 0.34840 0.35042 0.35218 0.35250 0.35278 0.35295 0.35561 0.35888 0.38977 0.40322 0.42087 0.44801 0.45220 0.45928 0.46143 0.46503 0.47234 0.49930 0.59215 0.65422 0.67867 0.91750 RFO step: Lambda=-1.69119393D-05. 1 2 3 0.00136709 0.00000133 0.00000000 0.00000105 0.00000031 0.00000031 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.42467 2.36992 2.63742 2.71711 2.77120 2.64467 2.51731 2.48695 2.71693 2.78405 2.68475 2.69294 2.73586 2.65267 2.06887 2.65096 2.06718 2.60519 2.06452 2.69356 2.06921 2.07035 2.72874 2.06345 2.16034 1.99696 2.12588 2.06001 2.03255 2.11558 2.09431 2.07329 2.13744 2.06662 2.07912 2.15943 2.01994 2.10381 2.11650 2.19865 1.96803 2.09647 2.06080 2.12591 2.09697 2.05814 2.12808 2.11416 2.02420 2.14482 2.09467 2.09550 2.09302 2.10482 2.08984 2.08852 2.04075 2.14256 2.09988 2.03087 2.05369 2.19863 -0.00001 3.14159 -3.14158 0.00000 0.00000 3.14159 0.00018 3.14153 -3.14140 -0.00005 -0.00001 3.14155 0.00003 -3.14156 -3.14157 0.00001 -0.00005 3.14158 3.14155 -0.00001 3.14141 0.00008 -0.00018 -3.14152 0.00003 -3.14159 -3.14156 0.00000 -3.14156 0.00002 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00000 -0.00002 3.14157 -3.14159 0.00001 0.00001 -3.14157 -3.14158 0.00002 0.00000 -3.14158 3.14159 0.00001 0.00000 3.14159 -3.14159 -0.00001 3.14158 0.00000 -0.00003 3.14158 0.00005 -0.00187 -0.00104 -0.00114 0.00134 -0.00063 -0.00076 -0.00033 -0.00043 -0.00035 0.00015 0.00017 0.00013 -0.00052 -0.00005 -0.00043 -0.00001 -0.00036 -0.00011 0.00016 -0.00011 -0.00013 0.00023 -0.00015 0.00024 -0.00032 0.00008 0.00018 0.00011 -0.00025 0.00009 0.00016 0.00036 -0.00023 -0.00013 -0.00005 0.00018 -0.00012 -0.00005 0.00037 -0.00032 -0.00003 0.00017 -0.00014 0.00010 0.00002 -0.00012 -0.00028 0.00046 -0.00018 0.00004 0.00002 -0.00006 -0.00006 0.00006 0.00000 -0.00008 -0.00014 0.00022 -0.00022 0.00039 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00226 -0.00042 -0.00010 0.00045 0.00239 -0.00080 0.00053 0.00056 -0.00022 -0.00177 0.00061 0.00034 -0.00021 -0.00073 -0.00006 -0.00079 -0.00005 0.00037 -0.00010 -0.00006 -0.00018 -0.00008 -0.00151 -0.00033 -0.00013 0.00015 -0.00002 0.00035 -0.00065 0.00007 -0.00020 0.00013 0.00064 -0.00020 -0.00044 -0.00094 0.00012 0.00082 -0.00141 0.00151 -0.00010 0.00034 -0.00092 0.00058 0.00048 -0.00096 0.00048 0.00001 0.00052 -0.00053 -0.00018 0.00046 -0.00028 0.00000 0.00024 -0.00024 -0.00038 -0.00027 0.00066 -0.00096 -0.00007 0.00103 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00034 -0.00184 -0.00217 -0.00263 0.00262 -0.00127 -0.00139 -0.00068 -0.00059 -0.00012 0.00021 0.00041 0.00018 -0.00078 -0.00006 -0.00055 0.00006 -0.00047 -0.00020 0.00064 -0.00017 -0.00028 0.00146 -0.00018 0.00080 -0.00143 0.00063 -0.00012 0.00032 -0.00063 0.00033 0.00030 0.00112 -0.00088 -0.00024 0.00009 0.00059 -0.00067 0.00002 0.00107 -0.00109 -0.00024 0.00129 -0.00105 0.00016 0.00053 -0.00069 -0.00106 0.00226 -0.00120 0.00026 -0.00004 -0.00022 -0.00027 0.00020 0.00007 0.00032 -0.00115 0.00083 -0.00056 0.00152 -0.00096 0.00005 0.00008 -0.00009 -0.00006 -0.00013 -0.00009 -0.00054 0.00030 -0.00050 0.00033 0.00008 0.00017 -0.00010 -0.00013 -0.00003 -0.00001 0.00015 0.00006 0.00011 0.00003 0.00054 -0.00034 0.00058 -0.00030 -0.00006 0.00001 -0.00010 -0.00002 -0.00007 -0.00007 0.00001 0.00002 0.00002 0.00002 0.00006 0.00005 0.00005 0.00004 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00192 -0.00226 -0.00227 -0.00218 0.00501 -0.00207 -0.00086 -0.00012 -0.00080 -0.00189 0.00081 0.00075 -0.00004 -0.00151 -0.00011 -0.00134 0.00001 -0.00009 -0.00030 0.00058 -0.00034 -0.00037 -0.00005 -0.00051 0.00067 -0.00128 0.00061 0.00023 -0.00033 -0.00056 0.00013 0.00043 0.00175 -0.00108 -0.00067 -0.00085 0.00071 0.00014 -0.00139 0.00258 -0.00119 0.00010 0.00037 -0.00047 0.00064 -0.00043 -0.00021 -0.00105 0.00278 -0.00173 0.00008 0.00042 -0.00050 -0.00027 0.00044 -0.00017 -0.00007 -0.00143 0.00149 -0.00152 0.00145 0.00008 0.00004 0.00007 -0.00008 -0.00004 -0.00011 -0.00008 -0.00051 0.00027 -0.00048 0.00030 0.00008 0.00015 -0.00009 -0.00012 -0.00003 -0.00001 0.00014 0.00006 0.00011 0.00003 0.00051 -0.00031 0.00055 -0.00028 -0.00005 0.00001 -0.00008 -0.00002 -0.00007 -0.00006 0.00000 0.00002 0.00002 0.00001 0.00005 0.00004 0.00004 0.00004 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 0.00000 3.42659 2.36766 2.63515 2.71492 2.77621 2.64259 2.51645 2.48683 2.71613 2.78216 2.68557 2.69369 2.73582 2.65116 2.06876 2.64962 2.06719 2.60510 2.06422 2.69414 2.06887 2.06998 2.72869 2.06294 2.16101 1.99568 2.12649 2.06024 2.03221 2.11502 2.09444 2.07372 2.13919 2.06554 2.07845 2.15858 2.02065 2.10396 2.11511 2.20123 1.96685 2.09657 2.06118 2.12544 2.09761 2.05771 2.12787 2.11311 2.02698 2.14310 2.09475 2.09592 2.09252 2.10455 2.09028 2.08836 2.04069 2.14113 2.10137 2.02935 2.05513 2.19871 0.00003 -3.14152 3.14152 -0.00004 -0.00011 3.14151 -0.00032 -3.14138 3.14131 0.00025 0.00007 -3.14148 -0.00006 3.14150 3.14158 0.00000 0.00009 -3.14155 -3.14153 0.00001 -3.14126 -0.00024 0.00036 3.14139 -0.00002 -3.14158 3.14154 -0.00002 3.14155 -0.00004 0.00000 -3.14159 0.00002 -3.14158 -3.14155 0.00004 0.00002 -3.14157 3.14157 -0.00002 -0.00001 -3.14159 3.14158 -0.00001 0.00001 3.14159 -3.14158 0.00001 0.00000 3.14158 3.14159 -0.00001 3.14158 -0.00002 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001867 0.000310 0.004164 0.001367 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.388004e-05 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 1 2 3 3 3 4 4 5 6 6 6 7 8 10 10 11 11 12 12 13 13 14 15 15 16 9 5 8 9 7 8 16 7 9 10 11 12 13 17 14 18 15 19 14 20 21 16 22 1.8123 1.2541 1.3957 1.4378 1.4665 1.3995 1.3321 1.316 1.4377 1.4733 1.4207 1.425 1.4478 1.4037 1.0948 1.4028 1.0939 1.3786 1.0925 1.4254 1.095 1.0956 1.444 1.0919 -DE/DX = 0.0001|-DE/DX = -0.0019|-DE/DX = -0.001|-DE/DX = -0.0011|-DE/DX = 0.0013|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 5 8 7 3 7 7 9 4 4 6 3 3 4 2 2 3 6 6 13 7 7 14 8 8 15 10 10 14 11 11 13 12 12 16 1 1 5 3 3 3 4 5 6 6 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 8 9 9 8 16 9 10 10 6 11 11 4 12 12 3 6 6 13 17 17 14 18 18 15 19 19 14 20 20 13 21 21 16 22 22 5 15 15 123.7784 114.4175 121.8041 118.0297 116.4564 121.2136 119.9954 118.791 122.4661 118.4088 119.1251 123.7264 115.734 120.5396 121.2667 125.9733 112.76 120.1191 118.0754 121.8055 120.1473 117.9228 121.9299 121.1323 115.9783 122.8894 120.0159 120.0631 119.921 120.5972 119.7392 119.6636 116.9264 122.7595 120.314 116.3601 117.6675 125.9724 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 8 9 5 5 9 9 5 5 8 8 8 8 7 7 3 3 9 9 10 10 7 7 10 10 7 7 9 9 4 4 6 6 3 3 4 4 6 6 17 17 7 7 18 18 8 8 19 19 10 10 20 20 12 12 22 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 5 5 8 8 8 8 9 9 9 9 7 7 8 8 16 16 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 16 16 16 16 16 4 12 4 12 2 6 2 6 6 11 3 12 1 15 4 11 4 11 2 3 2 3 13 17 13 17 14 18 14 18 15 19 15 19 14 20 14 20 13 21 13 21 16 22 16 22 11 21 11 21 1 5 1 -0.0004 -180.0002 180.0004 0.0002 0.0001 179.9999 0.0105 -180.0034 180.0108 -0.0031 -0.0004 -180.0024 0.0018 180.0021 180.0011 0.0005 -0.0028 -180.0009 -180.0027 -0.0007 -180.0104 0.0044 -0.0105 180.0042 0.0015 -179.9999 180.0016 0.0002 180.0016 0.0013 -0.0002 -180.0005 0.0001 -179.9999 -180.0002 -0.0002 -0.0012 -180.0011 180.0002 0.0004 0.0005 -179.9989 180.0008 0.0014 0.0 180.0006 -180.0 0.0006 0.0002 179.9996 180.0001 -0.0005 179.9991 -0.0003 -0.0015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.59019999999987 AuxInfo=1/0/N:13,14,10,11,15,12,6,7,16,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:22ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;;s4s6;s3s4;s2s3s6;s6;s7;s8;s10;s11s13;s12;s1s5s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.997396 0.000000 3.852545 2.332335 0.000000 5.753154 4.089212 2.367269 0.000000 2.564896 2.684852 1.369605 3.618909 0.000000 6.216057 2.347951 2.418975 2.456421 3.655251 0.000000 6.526715 3.590295 2.729781 1.404090 4.099256 1.399643 0.000000 4.454157 3.589135 1.389686 1.299068 2.421892 2.769244 2.321285 0.000000 4.877010 1.227409 1.396222 2.861884 2.325590 1.478709 2.475715 2.446119 0.000000 7.375210 2.807097 3.713629 3.731961 4.820602 1.398762 2.434304 4.167283 2.498220 0.000000 7.908956 4.753955 4.128933 2.413992 5.498477 2.408701 1.399294 3.588818 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0.5534 4.2339 0.0001 4.2699 -78.4035 -103.2196 -99.1360 -10.8700 0.0009 -0.0021 15.1829 -9.6332 -5.5497 -10.8700 0.0009 -0.0021 134.9125 49.5796 -0.0014 34.1004 31.6821 -0.0060 22.1104 1.7207 0.0001 0.0021 -4185.2692 -1048.1974 -102.4682 -158.2856 0.0176 -138.5369 -0.0093 0.0114 0.0077 -838.8889 -832.1515 -196.9039 -0.0077 0.0118 -22.9545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.59019999999987 AuxInfo=1/0/N:13,14,10,11,15,12,6,7,16,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:22ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;;s4s6;s3s4;s2s3s6;s6;s7;s8;s10;s11s13;s12;s1s5s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.120311 0.000000 3.972057 2.373256 0.000000 5.925773 4.206255 2.443101 0.000000 2.670987 2.701639 1.395662 3.723754 0.000000 6.370510 2.431849 2.447986 2.487146 3.707189 0.000000 6.693883 3.710808 2.788369 1.399497 4.183925 1.437740 0.000000 4.593687 3.678094 1.437831 1.332100 2.499327 2.797517 2.342058 0.000000 5.066194 1.254107 1.466458 2.953540 2.406345 1.473257 2.536331 2.537775 0.000000 7.556702 2.903303 3.764429 3.770875 4.891952 1.420710 2.475447 4.216728 2.490987 0.000000 8.100895 4.897362 4.213386 2.426314 5.608966 2.468251 1.425044 3.634579 3.828089 2.841626 0.000000 4.061955 4.816668 2.443565 2.414624 2.846051 4.243717 3.686397 1.447755 3.816581 5.663701 4.840929 0.000000 8.804776 4.305545 4.894713 4.243050 6.134875 2.447521 2.844040 5.030359 3.783117 1.403734 2.456655 6.453154 0.000000 9.039959 5.128604 5.070357 3.713168 6.430976 2.829679 2.450851 4.792326 4.302716 2.450297 1.402829 6.103470 1.425371 0.000000 2.792778 4.979296 2.787195 3.669804 2.459584 5.057485 4.803648 2.461780 4.251647 6.455191 6.070357 1.378607 7.423276 7.254103 0.000000 1.812258 4.017036 2.305739 4.113518 1.316039 4.753489 4.923637 2.781440 3.607831 6.042677 6.316150 2.405951 7.200449 7.312803 1.443985 0.000000 7.593436 2.566311 4.107410 4.646055 5.003543 2.163572 3.454964 4.860701 2.665412 1.094800 3.936107 6.277987 2.188371 3.455709 6.888980 6.256843 0.000000 8.530929 5.841801 4.819250 2.616518 6.195416 3.448722 2.165030 3.943487 4.697642 3.935264 1.093906 4.912909 3.460142 2.188095 6.241295 6.719907 5.029519 0.000000 4.965867 5.775929 3.419332 2.608424 3.937700 4.855413 4.002691 2.162219 4.689071 6.245404 4.915898 1.092499 6.845560 6.274028 2.174815 3.428688 6.980780 4.742122 0.000000 9.723331 4.976517 5.878231 5.337844 7.055381 3.441019 3.938979 6.105063 4.659757 2.170123 3.444281 7.535316 1.094978 2.188077 8.473455 8.177007 2.529326 4.363876 7.940469 0.000000 10.099123 6.203062 6.137192 4.590729 7.508142 3.925234 3.442989 5.759550 5.398195 3.438853 2.166335 7.004921 2.185791 1.095581 8.213352 8.353297 4.360667 2.524945 7.061046 2.513764 0.000000 2.912943 6.027152 3.877217 4.582368 3.419587 6.135721 5.801207 3.470189 5.339901 7.539213 7.007313 2.173015 8.478798 8.242336 1.091930 2.206599 7.980708 7.073151 2.562714 9.538062 9.167661 0.000000 1.3451882 0.2694513 0.2244852 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= 173 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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= 6328 NPrTT= 32738 LenC2= 5641 LenP2D= 19271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.87D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1121.02289579519 -1120.27312849104 0.749767304156 -1120.90841463892 -0.635286147877 -1121.23332566242 -0.324911023500 -1121.28369588694 -0.050370224528 -1121.32070505422 -0.037009167273 -1121.33238772177 -0.011682667550 -1121.33391932188 -0.001531600114 -1121.33408621005 -0.000166888170 -1121.33409644315 -0.000010233097 -1121.33409778784 -0.000001344695 -1121.33429192493 -0.000194137092 -1121.33429178609 0.000000138848 -1121.33429200990 -0.000000223812 -1121.33429221572 -0.000000205817 -1121.33429223725 -0.000000021530 -1121.33429223877 -0.000000001522 -1121.33429223884 -0.000000000076 -1121.33429223883 0.000000000010 -1121.33429223885 -0.000000000015 -1121.33429224 20 1.118072469478e+03 -4.830159326826e+03 1.492613835066e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17721906e-01 1.66573480e+00 2.99446412e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.035269807 -0.013890611 0.000002825 -0.018517700 -0.044202658 0.000015545 -0.021702549 0.001132844 0.000022698 0.027570983 0.016737741 -0.000000333 0.001838246 -0.021223903 -0.000002633 -0.019493606 -0.007581345 0.000020860 -0.005641959 0.019657729 -0.000007699 -0.021860694 0.030187921 -0.000005168 0.050019668 0.005606220 -0.000061382 0.007796090 -0.010004605 0.000027412 0.014465437 0.015198038 0.000013682 0.042942486 0.004051238 0.000007557 0.004945501 -0.014979347 -0.000028261 0.002521508 0.015090002 0.000003085 -0.033865541 -0.031926687 0.000001864 0.004763503 0.030101823 -0.000004000 -0.006186629 -0.004721896 -0.000003513 -0.003749247 0.004850161 -0.000007310 0.007109605 0.004641797 -0.000000236 0.004800216 -0.003854944 0.000002095 0.005080455 0.003396265 0.000004971 -0.007565965 0.001734218 -0.000002057 0.050019668 0.015965718 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1121.35291297884 -1121.35302078389 -0.000107805049 -1121.35292994827 0.000090835625 -1121.35307442503 -0.000144476759 -1121.35308282102 -0.000008395990 -1121.35308299794 -0.000000176928 -1121.35308319002 -0.000000192080 -1121.35308320846 -0.000000018440 -1121.35308320909 -0.000000000631 -1121.35308320922 -0.000000000125 -1121.35308320925 -0.000000000033 -1121.35308320928 -0.000000000023 -1121.35308321 12 1.117004141744e+03 -4.791105709140e+03 1.473761730453e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772929. IVT= 117954 IEndB= 117954 NGot= 402653184 MDV= 269845036 LenX= 269845036 LenY= 269812195 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.730382 -18.758909 -14.121627 -14.081523 -14.021292 -10.029716 -10.027472 -10.018832 -9.969926 -9.968885 -9.968117 -9.942093 -9.931869 -9.928113 -9.927762 -9.925554 -9.209229 -7.035425 -7.021329 -7.020411 -1.008714 -0.956572 -0.902620 -0.839864 -0.801016 -0.775384 -0.773257 -0.715998 -0.700204 -0.645500 -0.628781 -0.609186 -0.564912 -0.550266 -0.526199 -0.504053 -0.467208 -0.462127 -0.455092 -0.441353 -0.416374 -0.405279 -0.403580 -0.396045 -0.388490 -0.374957 -0.362923 -0.345452 -0.340330 -0.333525 -0.309867 -0.294924 -0.294364 -0.285807 -0.265163 -0.248827 -0.237714 -0.229534 -0.212316 -0.132329 -0.096706 -0.077255 -0.046219 -0.032847 -0.010869 0.037108 0.071285 0.076713 0.089897 0.108821 0.112729 0.120811 0.125302 0.131001 0.147891 0.156848 0.158700 0.176776 0.195933 0.201649 0.208991 0.214217 0.218926 0.235950 0.251299 0.252882 0.270706 0.272671 0.280714 0.293901 0.301870 0.304525 0.305287 0.318586 0.336061 0.341292 0.345275 0.352182 0.353675 0.356362 0.362164 0.367830 0.370978 0.394018 0.401714 0.412291 0.416577 0.421924 0.423563 0.444815 0.463039 0.473240 0.492077 0.497622 0.506061 0.519149 0.540818 0.546344 0.567149 0.582187 0.591742 0.599412 0.613105 0.631814 0.634676 0.661958 0.668363 0.672481 0.685785 0.702270 0.709022 0.738442 0.791334 0.804954 0.808690 0.829174 0.859919 0.879293 0.898648 0.920505 0.934388 0.946057 0.968676 0.981905 0.988025 1.014686 1.052882 1.074706 1.110574 1.139074 1.146291 1.163249 1.201446 1.283960 1.323192 1.362397 1.451936 1.469452 1.500823 1.699182 5.849344 5.873006 5.884395 8.788552 22.243144 22.342647 22.450461 22.484656 22.521588 22.556678 22.579285 22.658635 22.666889 22.672435 22.756576 31.422964 31.486210 31.555104 41.549074 217.690596 137.016835 29.116898 22.045121 22.046063 22.044884 15.955578 15.955543 15.955424 15.954543 15.954169 15.954077 15.952177 15.955831 15.954792 15.955172 15.954134 21.398286 20.478617 20.497703 20.498528 2.024499 2.541875 1.911309 2.242648 1.605002 2.133260 2.259476 1.765672 1.686718 1.741127 1.875260 1.728411 1.620559 1.707705 1.436253 1.436862 1.405554 1.838615 1.237797 1.365570 1.433521 1.605288 1.580043 1.501251 1.233511 2.308101 1.388817 1.297095 1.530992 1.478089 1.618182 1.672976 2.432744 2.011322 1.710536 1.346201 1.990348 2.437696 1.716809 1.726875 1.725409 1.723820 2.974335 1.762715 1.831634 2.021151 2.277005 2.203007 1.459286 2.033669 1.619693 1.258651 1.238729 1.906425 1.312011 1.261286 1.633255 2.278920 1.699499 1.384293 1.368114 1.907623 1.226665 1.377243 1.720130 1.272159 1.579495 1.488106 1.288334 1.876450 1.860909 1.380469 1.546997 1.362050 1.740872 1.971381 1.417169 1.705805 2.085383 2.092502 1.462962 1.474600 2.405735 1.761938 2.229540 2.280231 1.519170 2.490426 2.457396 1.464648 2.643488 2.482500 2.792989 2.629012 1.570127 2.771758 2.162455 2.297476 2.427312 2.559188 2.000336 2.656333 2.919700 2.674976 1.999220 2.552619 2.253022 3.062781 2.317239 2.952497 2.391569 2.454176 2.541430 2.551257 2.382894 2.487145 2.842021 2.858873 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74386 1.22398 0.97503 1.00974 1.09935 0.91070 1.78519 1.79962 1.80217 0.22852 0.22722 0.22767 0.70136 0.88710 0.91249 0.61011 0.87888 0.96150 1.13255 0.85912 0.97940 0.85608 1.31326 1.03954 1.01597 0.42855 0.20698 0.36128 1.15938 0.83076 0.83875 0.76913 0.92446 0.97848 1.11507 0.17187 0.13587 0.42134 1.15972 0.83027 0.88336 0.76167 0.91072 1.13313 0.89356 -0.12440 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0.51167 0.22478 0.50704 0.20843 0.51453 0.24731 0.51470 0.24799 0.50714 0.21776 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 Cl O N N N C C C C C C C C C C C H H H H H H 0.015519 -0.192714 -0.345104 -0.045706 0.141791 0.121655 0.074157 0.220573 0.143236 -0.314241 -0.345614 -0.253021 -0.238677 -0.203612 -0.112152 -0.238791 0.274060 0.263550 0.284536 0.238154 0.237305 0.275097 0.00000 4.50194181e-01 1.72380857e+00 8.96152052e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1443 4.3815 0.0000 4.5284 -79.4477 -103.3451 -100.0513 -11.3202 0.0004 -0.0009 14.8337 -9.0637 -5.7700 -11.3202 0.0004 -0.0009 150.9488 51.2948 0.0080 37.6888 34.3222 0.0001 23.9646 1.8551 0.0024 0.0011 -4370.3995 -1082.9547 -104.3087 -176.4483 -0.0239 -149.9152 -0.0019 -0.0295 0.0049 -875.9282 -868.4342 -202.9343 -0.0042 -0.0065 -27.2648 0 -1121.3530832 4.121E-9 6.169E-4 11.0284758,-6.7386496,-4.2898262,-8.4162825,0.0003103,-0.000653 C01 [X(C11H6Cl1N3O1)] 0.4501942 1.7238086 0.000009 @ 0.000032469 -0.000190905 -0.000000371 0.000084662 0.001873141 0.000012983 -0.001719422 0.001842546 0.000006235 -0.000062919 -0.000619208 -0.000000439 0.000755671 0.000524655 0.000001110 -0.000130129 0.000449811 0.000008199 -0.001074214 -0.000247283 -0.000000748 0.000385072 -0.001134818 0.000002183 0.001167124 -0.002831217 -0.000031136 0.000392103 0.000114742 0.000002983 0.000365886 -0.000249744 -0.000000166 0.000077543 0.000351286 0.000000475 -0.000442306 -0.000510885 -0.000001208 -0.000114675 0.000583724 0.000001218 0.000220183 0.000258672 -0.000000743 0.000127379 -0.000270627 0.000000036 0.000157109 0.000042895 -0.000000373 0.000063991 -0.000004685 0.000000259 -0.000328134 -0.000072699 -0.000000068 -0.000065812 0.000099889 -0.000000277 -0.000106345 -0.000073777 -0.000000567 0.000214764 0.000064487 0.000000415 225.59019999999987 AuxInfo=1/0/N:13,14,10,11,15,12,6,7,16,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:22ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;;s4s6;s3s4;s2s3s6;s6;s7;s8;s10;s11s13;s12;s1s5s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000096928 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C11H6ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.59019999999987 0 1 AuxInfo=1/0/N:13,14,10,11,15,12,6,7,16,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:22ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;;s4s6;s3s4;s2s3s6;s6;s7;s8;s10;s11s13;s12;s1s5s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19417.inp" -scrdir="/scratch/" chk=000096928-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 3 0 2 2 2 0 0 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 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| 0.002846 0.000614 0.009318 0.002742 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.265359e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.9867769232 180 420 180 59 59 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 22 22 22 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 0 225.59019999999987 AuxInfo=1/0/N:13,14,10,11,15,12,6,7,16,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:22ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;;s4s6;s3s4;s2s3s6;s6;s7;s8;s10;s11s13;s12;s1s5s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.120311 0.000000 3.972058 2.373256 0.000000 5.925773 4.206254 2.443100 0.000000 2.670987 2.701639 1.395662 3.723754 0.000000 6.370511 2.431849 2.447987 2.487146 3.707190 0.000000 6.693883 3.710808 2.788368 1.399497 4.183925 1.437740 0.000000 4.593687 3.678094 1.437830 1.332100 2.499327 2.797518 2.342057 0.000000 5.066194 1.254106 1.466458 2.953540 2.406345 1.473258 2.536331 2.537775 0.000000 7.556702 2.903304 3.764429 3.770875 4.891953 1.420709 2.475447 4.216728 2.490988 0.000000 8.100895 4.897362 4.213386 2.426314 5.608966 2.468251 1.425045 3.634579 3.828090 2.841627 0.000000 4.061955 4.816668 2.443565 2.414624 2.846051 4.243717 3.686397 1.447755 3.816581 5.663700 4.840928 0.000000 8.804776 4.305545 4.894713 4.243050 6.134876 2.447521 2.844040 5.030359 3.783117 1.403734 2.456655 6.453154 0.000000 9.039959 5.128604 5.070357 3.713168 6.430977 2.829678 2.450851 4.792325 4.302717 2.450297 1.402829 6.103470 1.425371 0.000000 2.792778 4.979296 2.787194 3.669804 2.459583 5.057485 4.803648 2.461780 4.251647 6.455191 6.070356 1.378607 7.423275 7.254102 0.000000 1.812258 4.017036 2.305740 4.113518 1.316038 4.753490 4.923637 2.781440 3.607831 6.042678 6.316150 2.405952 7.200450 7.312803 1.443985 0.000000 7.593436 2.566312 4.107410 4.646055 5.003544 2.163572 3.454963 4.860701 2.665412 1.094800 3.936107 6.277987 2.188371 3.455709 6.888979 6.256844 0.000000 8.530929 5.841802 4.819250 2.616519 6.195416 3.448722 2.165031 3.943487 4.697643 3.935264 1.093906 4.912909 3.460143 2.188095 6.241295 6.719908 5.029519 0.000000 4.965867 5.775928 3.419332 2.608424 3.937700 4.855414 4.002691 2.162219 4.689070 6.245404 4.915898 1.092499 6.845560 6.274028 2.174815 3.428687 6.980780 4.742122 0.000000 9.723331 4.976517 5.878231 5.337844 7.055381 3.441019 3.938979 6.105063 4.659757 2.170123 3.444281 7.535316 1.094978 2.188077 8.473455 8.177007 2.529326 4.363876 7.940470 0.000000 10.099123 6.203062 6.137192 4.590730 7.508142 3.925234 3.442989 5.759550 5.398195 3.438853 2.166335 7.004921 2.185791 1.095581 8.213352 8.353297 4.360667 2.524945 7.061046 2.513765 0.000000 2.912943 6.027152 3.877217 4.582368 3.419587 6.135722 5.801208 3.470190 5.339901 7.539213 7.007313 2.173015 8.478798 8.242336 1.091930 2.206598 7.980708 7.073151 2.562714 9.538062 9.167661 0.000000 C11H6ClN3O 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 0 225.59019999999987 AuxInfo=1/0/N:13,14,10,11,15,12,6,7,16,8,9,1,4,5,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,16.1/rA:22ClO1NN2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;;s4s6;s3s4;s2s3s6;s6;s7;s8;s10;s11s13;s12;s1s5s15;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3451885 0.2694513 0.2244852 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= 6328 NPrTT= 32738 LenC2= 5641 LenP2D= 19271. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.87D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 173 173 173 173 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1121.04558001612 -1119.53747736325 1.508102652875 -1120.46060583310 -0.923128469855 -1121.28597702029 -0.825371187189 -1121.31506081932 -0.029083799031 -1121.34565719960 -0.030596380274 -1121.35174568358 -0.006088483985 -1121.35275535737 -0.001009673793 -1121.35289302777 -0.000137670401 -1121.35292044149 -0.000027413715 -1121.35292081833 -0.000000376840 -1121.35292315030 -0.000002331967 -1121.35304958241 -0.000126432112 -1121.35304981804 -0.000000235634 -1121.35304975583 0.000000062209 -1121.35304983643 -0.000000080593 -1121.35304984260 -0.000000006175 -1121.35304984311 -0.000000000514 -1121.35304984321 -0.000000000092 -1121.35304984323 -0.000000000025 -1121.35304984 20 1.117004230228e+03 -4.791105849883e+03 1.473761792889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773221. IVT= 118246 IEndB= 118246 NGot= 402653184 MDV= 269844744 LenX= 269844744 LenY= 269811903 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= 16290 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661774. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.03D-14 1.45D-09 XBig12= 1.04D+03 1.72D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.03D-14 1.45D-09 XBig12= 2.42D+02 2.75D+00. 66 vectors produced by pass 2 Test12= 1.03D-14 1.45D-09 XBig12= 1.67D+00 1.80D-01. 66 vectors produced by pass 3 Test12= 1.03D-14 1.45D-09 XBig12= 2.15D-03 8.30D-03. 63 vectors produced by pass 4 Test12= 1.03D-14 1.45D-09 XBig12= 1.03D-06 9.93D-05. 19 vectors produced by pass 5 Test12= 1.03D-14 1.45D-09 XBig12= 9.85D-11 1.01D-06. 2 vectors produced by pass 6 Test12= 1.03D-14 1.45D-09 XBig12= 1.21D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 348 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.882 2.252 153.497 0.002 0.001 55.657 618.057 -29.287 395.682 0.005 0.000 84.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1031.599S 2017-06-28T20:57:22.000+02:00 -100.73038 -18.75891 -14.12163 -14.08152 -14.02129 -10.02971 -10.02747 -10.01884 -9.96993 -9.96888 -9.96812 -9.94209 -9.93187 -9.92811 -9.92776 -9.92555 -9.20923 -7.03542 -7.02133 -7.02041 -1.00872 -0.95657 -0.90262 -0.83986 -0.80101 -0.77538 -0.77326 -0.71600 -0.70020 -0.64550 -0.62878 -0.60919 -0.56491 -0.55027 -0.52620 -0.50405 -0.46721 -0.46213 -0.45509 -0.44135 -0.41637 -0.40528 -0.40358 -0.39605 -0.38849 -0.37496 -0.36292 -0.34545 -0.34033 -0.33352 -0.30987 -0.29492 -0.29436 -0.28581 -0.26516 -0.24883 -0.23772 -0.22954 -0.21232 -0.13233 -0.09671 -0.07726 -0.04622 -0.03285 -0.01087 0.03711 0.07128 0.07671 0.08990 0.10882 0.11273 0.12081 0.12530 0.13100 0.14788 0.15683 0.15870 0.17678 0.19594 0.20163 0.20900 0.21422 0.21886 0.23595 0.25130 0.25285 0.27072 0.27265 0.28069 0.29390 0.30187 0.30453 0.30529 0.31859 0.33606 0.34130 0.34527 0.35218 0.35368 0.35637 0.36215 0.36783 0.37097 0.39406 0.40172 0.41230 0.41658 0.42193 0.42357 0.44481 0.46305 0.47326 0.49208 0.49762 0.50608 0.51916 0.54081 0.54635 0.56716 0.58219 0.59175 0.59942 0.61311 0.63183 0.63468 0.66197 0.66834 0.67247 0.68576 0.70229 0.70906 0.73846 0.79133 0.80495 0.80868 0.82914 0.85992 0.87929 0.89864 0.92051 0.93438 0.94605 0.96862 0.98191 0.98795 1.01464 1.05287 1.07464 1.11055 1.13906 1.14628 1.16324 1.20145 1.28395 1.32319 1.36238 1.45196 1.46947 1.50083 1.69915 5.84935 5.87300 5.88440 8.78854 22.24315 22.34265 22.45046 22.48466 22.52159 22.55668 22.57929 22.65864 22.66689 22.67244 22.75658 31.42296 31.48621 31.55510 41.54907 217.69060 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 Cl O N N N C C C C C C C C C C C H H H H H H 0.015510 -0.192741 -0.345062 -0.045649 0.141773 0.121746 0.074240 0.220416 0.143230 -0.314289 -0.345654 -0.252977 -0.238688 -0.203625 -0.112138 -0.238767 0.274053 0.263550 0.284536 0.238144 0.237304 0.275088 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N N N C C C C C C C C C C C 0.015510 -0.192741 -0.345062 -0.045649 0.141773 0.121746 0.074240 0.220416 0.143230 -0.040236 -0.082104 0.031559 -0.000544 0.033679 0.162950 -0.238767 0.00000 -5.44504136e-01 1.69635047e+00 -8.57382711e-06 2.96882447e+02 2.25216957e+00 1.53496926e+02 2.37494227e-03 9.86329270e-04 5.56573019e+01 -4.9581 -0.0016 0.0016 0.0021 4.1669 6.6200 44.9488 94.4955 140.6116 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 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 44.9410 94.4954 140.6010 152.9887 165.4026 256.6030 265.7890 314.9243 345.4881 357.1390 399.3584 425.9740 462.2508 473.4742 517.8986 523.8009 586.2037 597.7764 617.3924 664.9595 682.2276 694.3626 714.2772 782.6702 790.5540 825.3461 827.0108 860.2157 897.3137 929.6178 980.9730 983.8708 1005.5901 1024.6449 1032.5362 1104.3146 1107.4814 1125.1729 1152.5917 1166.8424 1211.9092 1240.7773 1253.7899 1293.9031 1381.6275 1396.4943 1448.4110 1454.4541 1493.4051 1530.4610 1556.4870 1587.6008 1617.5217 1641.5006 3137.3458 3152.0209 3166.9551 3176.0585 3179.9268 3199.3156 9.4902 4.5184 7.0311 11.2245 8.2600 5.0433 7.4112 10.4551 6.5411 9.7407 4.6219 6.7239 4.1291 9.9018 3.7073 10.0620 4.1244 7.4977 7.4674 7.1274 4.6621 8.5122 5.6169 2.4325 1.9015 1.5006 8.2118 6.8616 1.4835 7.8150 1.3112 1.3682 1.3379 2.2108 4.4202 2.0196 2.0697 4.5525 2.5985 1.1349 2.3151 3.3750 2.1581 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