Gaussian 09 GINC-KIMIK2023 CBGUSER 000283020 EM64L-G09RevD.01 30-Mar-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 199.57279999999992 0 1 AuxInfo=1/0/N:13,12,9,8,14,10,6,5,7,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:21ClO1N2N2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s3;s5;s6;s4s7;s2s7;s8;s9s12;s1s11;s8;s9;s10;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12842.inp" -scrdir="/scratch/" chk=000283020.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 000283020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 14 14 14 11 5 7 6 10 6 8 9 10 11 12 15 13 16 17 14 13 18 19 20 21 1.7675 1.2043 1.3864 1.3298 1.3908 1.3266 1.4328 1.4332 1.4314 1.448 1.5151 1.3707 1.0916 1.3713 1.0925 1.1019 1.5087 1.4299 1.0911 1.0916 1.1127 1.1127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 3 3 6 4 4 5 3 3 10 5 5 12 6 6 13 4 4 7 2 2 7 8 8 13 9 9 12 1 1 1 11 11 20 3 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 13 13 13 14 14 14 14 14 14 7 10 6 8 8 5 9 9 10 11 11 12 15 15 13 16 16 7 17 17 7 14 14 13 18 18 12 19 19 11 20 21 20 21 21 117.4132 117.6488 120.612 119.8076 119.5804 120.6872 119.8284 119.4845 122.1312 119.0456 118.8232 119.376 118.4296 122.1944 119.4262 118.3056 122.2682 121.5077 118.8678 119.6245 120.3365 124.2269 115.4366 121.0248 120.6332 118.342 121.1081 120.564 118.3279 109.9034 109.2498 109.2485 111.0524 111.0664 106.2345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 10 10 6 6 3 3 8 8 3 3 6 6 4 4 5 5 3 3 11 11 3 3 10 10 5 5 15 15 6 6 16 16 2 2 2 7 7 7 8 8 18 18 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 5 5 7 7 6 6 10 10 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 13 6 8 10 11 5 9 7 17 4 9 4 9 12 15 12 15 13 16 13 16 4 17 4 17 2 14 2 14 13 18 13 18 12 19 12 19 1 20 21 1 20 21 9 19 9 19 0.0004 -179.999 -0.0011 179.9988 0.0016 -179.9976 -0.0023 -179.9987 -0.0006 179.9985 179.9988 -0.0021 -179.9991 0.0011 0.0015 -179.9983 -179.9995 0.0008 0.0013 -179.9984 0.0022 179.9986 -179.9978 -0.0014 179.9763 -0.0277 -0.0237 179.9723 -0.0002 179.9999 179.9997 -0.0003 0.0 179.9999 179.9997 -0.0004 -0.0563 120.946 -121.066 179.9479 -59.0499 58.9382 -0.0006 179.9995 179.9993 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4713 LenP2D= 16230. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.39D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00567 0.00619 0.00651 0.01383 0.01648 0.01681 0.01702 0.01821 0.01921 0.01936 0.01953 0.02082 0.02086 0.02166 0.02265 0.02316 0.06251 0.07025 0.15072 0.15998 0.16000 0.16000 0.16000 0.16005 0.16022 0.21252 0.22000 0.22681 0.23373 0.23858 0.24493 0.25000 0.25001 0.25299 0.25624 0.26562 0.30951 0.32169 0.32321 0.33201 0.33504 0.34530 0.34634 0.34639 0.34690 0.35747 0.38329 0.38723 0.40497 0.41686 0.45728 0.46847 0.48802 0.50108 0.56710 0.58706 0.97436 RFO step: Lambda=-3.76484344D-06. 1 2 3 0.00107187 0.00000105 0.00000000 0.00000239 0.00000231 0.00000231 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.50651 2.37576 2.61928 2.55674 2.63570 2.54123 2.74640 2.70092 2.69563 2.72705 2.85016 2.64071 2.06782 2.64358 2.06755 2.06706 2.89114 2.70890 2.06936 2.06960 2.08090 2.08088 2.03928 2.03349 2.10784 2.08680 2.08855 2.11585 2.08270 2.08463 2.13354 2.05883 2.09081 2.08887 2.06346 2.13085 2.09049 2.05977 2.13292 2.13636 2.06268 2.08415 2.10907 2.17075 2.00336 2.10576 2.09412 2.08331 2.10807 2.09285 2.08227 1.96472 1.88209 1.88214 1.92382 1.92387 1.88475 -0.00001 -3.14159 0.00000 3.14159 0.00000 3.14159 -0.00002 3.14158 0.00001 -3.14158 3.14159 0.00000 3.14157 -0.00003 0.00000 3.14158 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14157 0.00001 3.14157 -0.00030 -0.00003 3.14129 0.00001 3.14159 -3.14158 0.00001 0.00000 -3.14158 -3.14159 0.00001 -0.00034 2.10174 -2.10253 3.14154 -1.03957 1.03935 0.00000 3.14158 -3.14159 -0.00001 0.00051 -0.00111 -0.00033 0.00007 -0.00026 -0.00036 -0.00004 0.00017 0.00011 0.00000 -0.00019 -0.00040 0.00001 -0.00037 0.00001 0.00004 -0.00024 0.00018 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00011 0.00002 0.00002 -0.00004 -0.00002 0.00003 -0.00001 -0.00005 -0.00028 0.00033 -0.00002 0.00005 -0.00004 -0.00002 0.00007 -0.00005 -0.00004 -0.00003 0.00007 0.00009 -0.00006 -0.00003 0.00004 -0.00004 0.00000 0.00005 -0.00005 0.00000 0.00002 -0.00015 -0.00015 0.00017 0.00018 -0.00008 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 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00007 0.00000 -0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 0.00106 0.00043 -0.00008 0.00037 0.00001 0.00023 0.00021 -0.00007 -0.00012 -0.00036 -0.00066 0.00001 -0.00003 0.00002 -0.00002 0.00005 -0.00034 -0.00033 -0.00003 -0.00003 -0.00011 -0.00011 -0.00007 -0.00007 0.00005 0.00009 -0.00014 -0.00003 0.00009 -0.00007 0.00001 -0.00035 0.00034 0.00013 0.00010 -0.00023 0.00010 0.00014 -0.00024 0.00012 -0.00012 0.00001 -0.00022 -0.00035 0.00057 -0.00001 -0.00023 0.00024 -0.00002 -0.00023 0.00025 -0.00063 -0.00086 -0.00087 0.00069 0.00069 0.00101 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 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00102 0.00106 0.00003 -0.00100 0.00108 0.00000 0.00000 0.00000 0.00000 0.00149 -0.00121 -0.00069 0.00000 -0.00059 -0.00071 -0.00012 0.00044 0.00030 0.00018 -0.00036 -0.00077 0.00006 -0.00071 0.00004 0.00009 -0.00063 0.00063 -0.00003 -0.00003 0.00011 0.00012 0.00004 0.00037 0.00005 -0.00004 0.00000 -0.00012 0.00003 0.00009 -0.00011 -0.00105 0.00117 -0.00015 0.00027 -0.00012 -0.00018 0.00038 -0.00019 -0.00023 -0.00019 0.00042 0.00054 -0.00005 -0.00048 0.00011 -0.00012 0.00001 0.00014 -0.00014 0.00000 0.00015 -0.00085 -0.00087 0.00090 0.00091 -0.00033 0.00002 -0.00001 -0.00001 -0.00009 0.00000 0.00001 0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 0.00003 -0.00064 0.00073 -0.00071 0.00065 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00078 0.00043 0.00116 -0.00064 -0.00099 -0.00026 0.00000 0.00000 0.00000 0.00000 0.00255 -0.00078 -0.00077 0.00037 -0.00058 -0.00048 0.00008 0.00037 0.00018 -0.00019 -0.00101 -0.00076 0.00003 -0.00069 0.00002 0.00013 -0.00097 0.00029 -0.00006 -0.00006 0.00000 0.00001 -0.00003 0.00030 0.00010 0.00004 -0.00014 -0.00015 0.00013 0.00002 -0.00011 -0.00140 0.00151 -0.00002 0.00038 -0.00036 -0.00008 0.00051 -0.00043 -0.00011 -0.00031 0.00043 0.00032 -0.00040 0.00009 0.00010 -0.00035 0.00025 0.00012 -0.00037 0.00025 -0.00047 -0.00171 -0.00174 0.00158 0.00159 0.00067 0.00002 -0.00001 -0.00001 -0.00008 0.00000 0.00000 0.00001 0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00007 0.00003 -0.00062 0.00073 -0.00069 0.00066 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00080 -0.00060 0.00222 -0.00060 -0.00200 0.00082 0.00000 0.00000 0.00000 0.00000 3.50906 2.37498 2.61851 2.55711 2.63511 2.54075 2.74648 2.70129 2.69581 2.72686 2.84915 2.63995 2.06785 2.64289 2.06757 2.06719 2.89017 2.70919 2.06930 2.06955 2.08090 2.08089 2.03925 2.03379 2.10794 2.08684 2.08840 2.11571 2.08282 2.08466 2.13344 2.05743 2.09232 2.08885 2.06384 2.13049 2.09041 2.06029 2.13249 2.13625 2.06237 2.08457 2.10939 2.17035 2.00345 2.10586 2.09376 2.08356 2.10819 2.09248 2.08252 1.96425 1.88038 1.88041 1.92540 1.92546 1.88542 0.00001 3.14159 -0.00001 3.14151 0.00001 -3.14159 -0.00001 -3.14155 -0.00001 3.14159 -3.14159 0.00001 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 0.00001 3.14155 -3.14150 0.00004 3.14095 0.00043 -0.00071 -3.14124 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14158 -3.14159 0.00001 0.00046 2.10114 -2.10030 3.14094 -1.04156 1.04017 0.00000 3.14158 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001113 0.000160 0.004193 0.001072 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.233887e-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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 13 14 14 14 11 5 7 6 10 6 8 9 10 11 12 15 13 16 17 14 13 18 19 20 21 1.8556 1.2572 1.3861 1.353 1.3947 1.3448 1.4533 1.4293 1.4265 1.4431 1.5082 1.3974 1.0942 1.3989 1.0941 1.0938 1.5299 1.4335 1.0951 1.0952 1.1012 1.1012 -DE/DX = 0.0005|-DE/DX = -0.0011|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 5 6 3 3 6 4 4 5 3 3 10 5 5 12 6 6 13 4 4 7 2 2 7 8 8 13 9 9 12 1 1 1 11 11 20 3 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 13 13 13 14 14 14 14 14 14 7 10 6 8 8 5 9 9 10 11 11 12 15 15 13 16 16 7 17 17 7 14 14 13 18 18 12 19 19 11 20 21 20 21 21 116.8424 116.5103 120.7705 119.5646 119.6649 121.2294 119.3298 119.4408 122.243 117.9622 119.7948 119.6835 118.2278 122.0887 119.7763 118.0164 122.2074 122.4044 118.1828 119.4128 120.841 124.3747 114.7842 120.6511 119.984 119.3649 120.7835 119.9115 119.3051 112.5701 107.8357 107.8389 110.2266 110.2296 107.9884 -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 = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001 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 7 7 5 5 10 10 6 6 3 3 8 8 3 3 6 6 4 4 5 5 3 3 11 11 3 3 10 10 5 5 15 15 6 6 16 16 2 2 2 7 7 7 8 8 18 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 5 5 7 7 6 6 10 10 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 13 13 13 6 8 10 11 5 9 7 17 4 9 4 9 12 15 12 15 13 16 13 16 4 17 4 17 2 14 2 14 13 18 13 18 12 19 12 19 1 20 21 1 20 21 9 19 9 -0.0007 180.0001 0.0001 179.9998 0.0003 -180.0 -0.0009 -180.0005 0.0006 180.0008 -180.0002 0.0001 179.999 -0.0015 -0.0003 179.9993 -179.9997 0.0002 0.0001 179.9999 0.0008 180.0004 -179.9989 0.0007 179.9988 -0.017 -0.0015 -180.0173 0.0004 -180.0 -179.9992 0.0004 0.0 -179.9995 -179.9998 0.0006 -0.0195 120.4208 -120.4659 179.9969 -59.5628 59.5505 -0.0003 179.9993 -179.9998 -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 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10.6823 0.1485 -0.0628 -4526.1369 -834.6801 -96.8128 147.0350 3.0870 168.8285 -1.1568 2.6437 -1.2617 -869.1206 -773.1569 -162.5341 -0.3592 1.0781 34.3075 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.57279999999992 AuxInfo=1/0/N:13,12,9,8,14,10,6,5,7,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:21ClO1N2N2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s3;s5;s6;s4s7;s2s7;s8;s9s12;s1s11;s8;s9;s10;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028306 0.000000 4.639770 3.597392 0.000000 6.610297 4.219682 2.885575 0.000000 6.025808 4.739621 1.386063 2.481814 0.000000 6.889276 4.989967 2.468703 1.394750 1.453333 0.000000 4.214912 2.408211 1.352967 2.443524 2.333501 2.740820 0.000000 6.839098 6.009885 2.432878 3.774094 1.429267 2.492209 3.647752 0.000000 8.289703 6.395396 3.757734 2.435006 2.486960 1.426466 4.166596 2.861857 0.000000 5.374882 2.875019 2.448745 1.344761 2.748781 2.329827 1.443092 4.177233 3.639216 0.000000 2.821879 1.257197 2.453350 3.802740 3.716700 4.248472 1.508238 4.886189 5.674576 2.553488 0.000000 8.218554 7.183359 3.704528 4.235688 2.444108 2.840986 4.777563 1.397403 2.462624 4.990332 6.132573 0.000000 8.861711 7.347718 4.222057 3.710852 2.836006 2.444135 4.984940 2.459690 1.398923 4.773954 6.463135 1.433487 0.000000 1.855565 2.468433 2.790729 5.002812 4.175633 5.109063 2.559311 5.001782 6.486063 3.897996 1.529928 6.372709 7.010387 0.000000 6.508674 6.188045 2.641770 4.649387 2.172468 3.473834 3.986092 1.094244 3.955854 4.815548 4.975271 2.185113 3.465291 4.750613 0.000000 9.004665 6.835886 4.631354 2.635482 3.468058 2.167501 4.800204 3.955712 1.094102 3.970986 6.280379 3.468271 2.187597 7.256247 5.049520 0.000000 5.443152 2.563816 3.420453 2.096258 3.841881 3.326256 2.197592 5.270703 4.526272 1.093841 2.752829 6.062453 5.752702 4.259602 5.886323 4.666892 0.000000 8.939518 8.147643 4.592821 5.330456 3.439844 3.935844 5.758005 2.163650 3.444712 6.064305 7.045459 1.095057 2.189417 7.124366 2.526055 4.365430 7.142923 0.000000 9.956529 8.400523 5.317030 4.596202 3.931027 3.438852 6.058051 3.441852 2.164348 5.752121 7.544932 2.188872 1.095187 8.104681 4.362307 2.528300 6.680476 2.506520 0.000000 2.430504 3.177558 2.731879 5.161065 4.033198 5.089807 2.824085 4.690383 6.400485 4.193058 2.172132 6.061255 6.799448 1.101164 4.341471 7.232743 4.684709 6.742969 7.878706 0.000000 2.430541 3.177814 2.731511 5.161156 4.032907 5.089724 2.824033 4.689943 6.400394 4.193196 2.172162 6.060892 6.799233 1.101153 4.340862 7.232742 4.684977 6.742541 7.878503 1.781581 0.000000 1.6714274 0.2854805 0.2442105 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= 156 156 156 156 156 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 5253 NPrTT= 26879 LenC2= 4704 LenP2D= 16171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.81D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1029.03679842920 -1028.99452438266 0.042274046538 -1029.15899936833 -0.164474985666 -1029.17494906094 -0.015949692611 -1029.19928868267 -0.024339621731 -1029.20315144224 -0.003862759566 -1029.20370380437 -0.000552362137 -1029.20372002590 -0.000016221530 -1029.20372811015 -0.000008084249 -1029.20378631489 -0.000058204736 -1029.20378624668 0.000000068209 -1029.20378638616 -0.000000139481 -1029.20378658980 -0.000000203641 -1029.20378661279 -0.000000022988 -1029.20378661371 -0.000000000924 -1029.20378661382 -0.000000000109 -1029.20378661385 -0.000000000028 -1029.20378661 17 1.025843566518e+03 -4.172424043392e+03 1.240806590577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12013856e+00 -9.77918439e-01 3.36130185e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.040167986 -0.006019604 -0.000079605 0.046672846 0.064299494 0.000108533 -0.007930376 -0.016286605 -0.000033060 -0.014757224 0.009275700 0.000038264 0.002188215 -0.010728960 -0.000031531 -0.004366009 0.007275398 0.000022477 0.009425339 0.014774997 0.000033720 0.022048671 -0.001144968 -0.000024865 0.014343733 0.017963188 0.000037592 0.014892050 -0.001238226 -0.000013302 -0.055723648 -0.049130870 -0.000066555 -0.019899160 -0.000987822 0.000017255 -0.014495572 -0.014276755 -0.000025940 -0.028096683 -0.017882609 0.000002332 0.001454063 -0.001273099 -0.000005966 0.000534684 0.001345079 0.000003993 -0.003202604 -0.004019846 -0.000009341 -0.000903634 -0.002828348 -0.000006907 -0.002464811 0.001194103 0.000005165 0.000049372 0.004845226 -0.004930349 0.000062764 0.004844527 0.004958091 0.064299494 0.016863677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1029.21381306361 -1029.21388748044 -0.000074416833 -1029.21385983627 0.000027644172 -1029.21392228531 -0.000062449037 -1029.21392492614 -0.000002640828 -1029.21395108190 -0.000026155761 -1029.21395077594 0.000000305959 -1029.21395122883 -0.000000452892 -1029.21395133273 -0.000000103893 -1029.21395136620 -0.000000033477 -1029.21395136820 -0.000000001996 -1029.21395136824 -0.000000000040 -1029.21395136827 -0.000000000027 -1029.21395136825 0.000000000017 -1029.21395137 14 1.025254038033e+03 -4.151306482835e+03 1.230599608899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430766. IVT= 99268 IEndB= 99268 NGot= 939524096 MDV= 852258623 LenX= 852258623 LenY= 852231938 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= 13203 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.692177 -18.785374 -14.048540 -14.040629 -10.019690 -9.982602 -9.979716 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0.652800 0.661677 0.679831 0.689712 0.692371 0.712183 0.752219 0.775036 0.801767 0.831219 0.852771 0.865707 0.881559 0.907032 0.924958 0.947828 0.952252 0.983179 0.994453 1.064383 1.075573 1.089904 1.104160 1.117705 1.166720 1.244045 1.248361 1.275670 1.430870 1.446333 1.495670 1.633479 5.897569 5.911216 5.921188 8.712272 22.258900 22.356345 22.508798 22.519049 22.538885 22.583934 22.616081 22.621942 22.635511 22.731412 31.510289 31.523338 41.509496 217.593237 137.017086 29.116857 22.045184 22.045813 15.955374 15.953467 15.953820 15.953658 15.953879 15.955573 15.955943 15.955757 15.954175 15.954128 21.398423 20.478980 20.498134 20.498234 2.618164 1.813607 2.087068 1.551403 2.426908 1.776079 1.680435 2.025974 1.777183 1.793021 1.516197 1.770346 1.421640 1.576903 1.418213 1.352369 1.056262 1.476981 1.329682 1.089062 1.359044 2.214707 2.011784 1.378636 1.537528 1.495529 1.321194 1.528362 1.945507 1.336221 2.379940 2.207936 1.385832 2.228059 2.094758 1.863551 1.668030 1.615346 1.725730 2.630337 1.873278 1.352378 1.213384 2.057039 1.208988 1.274024 1.212530 1.464820 1.603924 1.517288 1.923990 1.522235 1.680578 1.622529 1.348589 1.653955 1.500520 1.260471 1.627511 1.257552 1.607519 1.191473 1.682981 1.835180 1.936115 1.334556 1.870693 1.306853 2.102899 2.357344 1.686843 1.421184 2.152195 1.424586 1.737753 1.984287 1.499817 2.428796 2.229717 2.201529 2.726006 1.457183 2.889376 2.578971 1.523580 1.818556 3.246440 2.068355 2.043531 1.944594 3.363067 2.295297 3.069315 2.325611 2.756307 2.326282 2.096204 3.056596 2.673750 2.369773 2.407493 2.775404 2.389343 2.773339 2.441468 2.809072 2.999140 2.907713 2.722129 2.934084 2.901815 2.806286 3.042284 2.560398 2.920463 3.139509 2.895202 2.711928 2.595794 2.747477 2.766023 2.778778 3.507932 3.487636 4.033760 5.135414 16.519635 16.523548 16.571477 34.788928 57.412673 57.421752 57.412262 57.410357 57.400366 57.389718 57.394870 57.384459 57.396706 57.380790 80.067492 80.067095 105.844649 561.780685 1.025254038033D+03 PT518.200S 2018-03-30T17:25:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N N C C C C C C C C C C H H H H H H H 0.018025 -0.131527 0.008252 0.012048 0.065682 0.055867 0.040411 -0.336692 -0.309317 -0.387604 0.215273 -0.206541 -0.206438 -0.731512 0.267473 0.268928 0.283545 0.243692 0.243527 0.293417 0.293490 0.00000 -9.98260 -9.97972 -9.97803 -9.97046 -9.96693 -9.94557 -9.94483 -9.94125 -9.93906 -9.17081 -6.99718 -6.98248 -6.98245 -0.98241 -0.93074 -0.86592 -0.80600 -0.77892 -0.73072 -0.71335 -0.67083 -0.63839 -0.61175 -0.57572 -0.53736 -0.51601 -0.49544 -0.46856 -0.44618 -0.44168 -0.43441 -0.41842 -0.41240 -0.40815 -0.38957 -0.36589 -0.35900 -0.35119 -0.34893 -0.33421 -0.32946 -0.27714 -0.26634 -0.25703 -0.25488 -0.24842 -0.24221 -0.21577 -0.14308 -0.10714 -0.06104 -0.05193 -0.02397 0.01937 0.07685 0.08858 0.09370 0.10949 0.11161 0.11823 0.12928 0.13507 0.13888 0.16800 0.17277 0.18433 0.19688 0.20899 0.22369 0.22521 0.23340 0.25208 0.25633 0.26615 0.27403 0.28692 0.30116 0.30219 0.30521 0.31393 0.31411 0.32397 0.33157 0.34581 0.35268 0.35382 0.35851 0.36280 0.37881 0.39099 0.40435 0.41028 0.42459 0.43803 0.44713 0.46807 0.48044 0.49335 0.51366 0.53023 0.54499 0.56212 0.58138 0.58757 0.59378 0.61849 0.62789 0.65280 0.66168 0.67983 0.68971 0.69237 0.71218 0.75222 0.77504 0.80177 0.83122 0.85277 0.86571 0.88156 0.90703 0.92496 0.94783 0.95225 0.98318 0.99445 1.06438 1.07557 1.08990 1.10416 1.11770 1.16672 1.24404 1.24836 1.27567 1.43087 1.44633 1.49567 1.63348 5.89757 5.91122 5.92119 8.71227 22.25890 22.35635 22.50880 22.51905 22.53889 22.58393 22.61608 22.62194 22.63551 22.73141 31.51029 31.52334 41.50950 217.59324 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.69218 -18.78537 -14.04854 -14.04063 -10.01969 -9.98260 -9.97972 -9.97803 -9.97046 -9.96693 -9.94557 -9.94483 -9.94125 -9.93906 -9.17081 -6.99718 -6.98248 -6.98245 -0.98241 -0.93074 -0.86592 -0.80600 -0.77892 -0.73072 -0.71335 -0.67083 -0.63839 -0.61175 -0.57572 -0.53736 -0.51601 -0.49544 -0.46856 -0.44618 -0.44168 -0.43441 -0.41842 -0.41240 -0.40815 -0.38957 -0.36589 -0.35900 -0.35119 -0.34893 -0.33421 -0.32946 -0.27714 -0.26634 -0.25703 -0.25488 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74383 1.22403 0.97424 1.01160 1.08696 0.92219 1.78076 1.80316 1.80336 0.22936 0.22748 0.22771 0.64039 0.92638 0.92642 0.53633 0.97734 0.98246 1.13258 0.85908 0.98330 0.86575 1.25628 1.16472 0.93176 0.34589 0.29044 0.33744 1.15979 0.83020 0.88872 0.78645 0.97251 1.13429 0.80183 -0.05790 0.22045 0.27696 1.15985 0.83016 0.89565 0.78448 0.97687 1.12153 0.79434 -0.06346 0.22646 0.27488 1.17436 0.81394 0.76818 0.36711 0.86879 0.93433 0.78401 0.02157 -0.02600 0.21579 1.17439 0.81391 0.76946 0.38003 0.93038 0.87374 0.77461 -0.09927 0.10002 0.21696 1.17440 0.81398 0.77036 0.42919 0.90683 0.89079 0.77717 -0.10972 0.02561 0.23388 1.17440 0.81401 0.75728 0.55816 0.92617 0.93809 0.74528 0.02077 0.17437 0.22342 1.17440 0.81401 0.75751 0.55830 0.90966 0.95605 0.74442 0.06265 0.10852 0.22082 1.17442 0.81406 0.77256 0.51678 0.89552 0.95864 0.72743 0.14565 0.18370 0.19248 1.17464 0.81378 0.79471 0.33671 0.89972 0.89104 0.66841 0.06785 -0.01248 0.15766 1.17443 0.81413 0.75902 0.53453 0.92908 0.93060 0.73866 0.02541 0.06643 0.23766 1.17444 0.81413 0.75957 0.54100 0.95160 0.91022 0.73280 0.14245 -0.05144 0.23640 1.17436 0.81404 0.72548 0.84512 0.72504 0.92140 0.98135 0.08180 0.15734 0.26383 0.51096 0.22260 0.50989 0.22170 0.50874 0.20316 0.51401 0.24345 0.51399 0.24355 0.50188 0.20380 0.50188 0.20379 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N N C C C C C C C C C C H H H H H H H -0.023999 -0.167254 -0.013298 -0.000768 0.077895 0.065765 0.087512 -0.331952 -0.306346 -0.381241 0.207977 -0.209960 -0.211170 -0.689760 0.266439 0.268411 0.288103 0.242542 0.242459 0.294315 0.294331 0.00000 -2.36414540e+00 -9.73409841e-01 -2.14561325e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0091 -2.4742 -0.0005 6.4985 -95.3634 -87.0477 -87.8903 1.3622 0.0201 0.0043 -5.2629 3.0528 2.2101 1.3622 0.0201 0.0043 -280.7255 14.1232 0.5143 -49.9463 -2.1649 0.3492 -22.2402 11.7153 0.1383 -0.0644 -4621.9131 -875.6074 -97.4775 172.2010 2.9492 195.7869 -1.1831 2.5491 -1.2769 -893.7279 -787.6884 -169.7972 -0.3601 1.0503 41.6479 0 -1029.2139514 4.095E-9 2.81E-4 -3.9128725,2.2696807,1.6431919,1.0127432,0.0149556,0.0032242 C01 [X(C10H7Cl1N2O1)] -2.3641454 -0.9734098 -0.0002146 @ 0.000500360 -0.000087618 -0.000001524 -0.000610850 -0.000935109 -0.000012982 -0.000283306 -0.000071385 -0.000001352 0.000257057 -0.000348129 -0.000001300 0.000426002 0.000149725 0.000002639 0.000190897 0.000170208 0.000000651 0.000258965 0.000299340 -0.000008397 -0.000464497 -0.000083996 -0.000000405 -0.000282862 -0.000237301 -0.000000434 -0.000426062 -0.000005053 -0.000000796 0.000549784 0.000569584 0.000028730 0.000441815 -0.000189073 -0.000000903 0.000145317 0.000435160 0.000001186 -0.000919909 0.000494490 -0.000001468 -0.000037598 -0.000026981 0.000000142 -0.000054309 -0.000013599 0.000000170 -0.000008116 0.000062342 0.000001013 0.000027681 0.000004576 0.000000145 0.000020540 0.000027154 0.000000231 0.000133843 -0.000105980 0.000020409 0.000135248 -0.000108354 -0.000025755 199.57279999999992 AuxInfo=1/0/N:13,12,9,8,14,10,6,5,7,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:21ClO1N2N2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s3;s5;s6;s4s7;s2s7;s8;s9s12;s1s11;s8;s9;s10;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000283020 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H7ClN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.57279999999992 0 1 AuxInfo=1/0/N:13,12,9,8,14,10,6,5,7,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:21ClO1N2N2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s3;s5;s6;s4s7;s2s7;s8;s9s12;s1s11;s8;s9;s10;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21039.inp" -scrdir="/scratch/" chk=000283020-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 000283020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000945 0.000289 0.004194 0.001188 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -4.721043e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 866.2389517580 162 376 162 53 53 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 21 21 21 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 0 199.57279999999992 AuxInfo=1/0/N:13,12,9,8,14,10,6,5,7,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:21ClO1N2N2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s3;s5;s6;s4s7;s2s7;s8;s9s12;s1s11;s8;s9;s10;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.028306 0.000000 4.639770 3.597392 0.000000 6.610296 4.219682 2.885574 0.000000 6.025807 4.739621 1.386062 2.481815 0.000000 6.889276 4.989967 2.468703 1.394750 1.453334 0.000000 4.214912 2.408211 1.352967 2.443524 2.333501 2.740820 0.000000 6.839098 6.009886 2.432878 3.774094 1.429267 2.492209 3.647752 0.000000 8.289703 6.395396 3.757734 2.435007 2.486960 1.426466 4.166596 2.861856 0.000000 5.374881 2.875018 2.448744 1.344761 2.748781 2.329827 1.443091 4.177234 3.639216 0.000000 2.821879 1.257197 2.453350 3.802740 3.716700 4.248472 1.508238 4.886189 5.674576 2.553488 0.000000 8.218554 7.183359 3.704527 4.235688 2.444108 2.840986 4.777563 1.397402 2.462623 4.990332 6.132573 0.000000 8.861710 7.347717 4.222056 3.710852 2.836006 2.444135 4.984940 2.459690 1.398922 4.773954 6.463134 1.433487 0.000000 1.855564 2.468433 2.790730 5.002812 4.175633 5.109063 2.559312 5.001783 6.486064 3.897996 1.529928 6.372709 7.010387 0.000000 6.508673 6.188045 2.641770 4.649387 2.172468 3.473834 3.986092 1.094244 3.955854 4.815548 4.975271 2.185113 3.465291 4.750613 0.000000 9.004665 6.835887 4.631354 2.635483 3.468059 2.167501 4.800204 3.955711 1.094102 3.970987 6.280379 3.468270 2.187596 7.256247 5.049520 0.000000 5.443152 2.563816 3.420453 2.096257 3.841882 3.326256 2.197592 5.270703 4.526273 1.093841 2.752829 6.062453 5.752702 4.259602 5.886323 4.666893 0.000000 8.939518 8.147643 4.592821 5.330455 3.439843 3.935843 5.758005 2.163649 3.444711 6.064305 7.045459 1.095056 2.189417 7.124366 2.526055 4.365429 7.142922 0.000000 9.956529 8.400523 5.317030 4.596202 3.931027 3.438851 6.058050 3.441851 2.164347 5.752121 7.544932 2.188872 1.095187 8.104682 4.362306 2.528299 6.680476 2.506519 0.000000 2.430504 3.177558 2.731880 5.161064 4.033198 5.089807 2.824085 4.690384 6.400485 4.193057 2.172133 6.061255 6.799448 1.101164 4.341471 7.232743 4.684710 6.742969 7.878706 0.000000 2.430541 3.177813 2.731511 5.161155 4.032907 5.089724 2.824033 4.689943 6.400394 4.193195 2.172162 6.060892 6.799233 1.101153 4.340862 7.232742 4.684977 6.742541 7.878503 1.781581 0.000000 C10H7ClN2O 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 0 199.57279999999992 AuxInfo=1/0/N:13,12,9,8,14,10,6,5,7,11,1,4,3,2/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:21ClO1N2N2C3C3C3C3C3C3C3C3C3CHHHHHHH/rB:;;;s3;s4s5;s3;s5;s6;s4s7;s2s7;s8;s9s12;s1s11;s8;s9;s10;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6714277 0.2854805 0.2442106 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= 5253 NPrTT= 26879 LenC2= 4704 LenP2D= 16171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.81D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 155 155 155 155 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1029.04934723673 -1028.97446023116 0.074887005571 -1029.16637805403 -0.191917822876 -1029.17302803610 -0.006649982064 -1029.20834471061 -0.035316674514 -1029.21304675824 -0.004702047628 -1029.21395255813 -0.000905799886 -1029.21397825518 -0.000025697054 -1029.21399379715 -0.000015541973 -1029.21388381149 0.000109985662 -1029.21388354008 0.000000271407 -1029.21388394738 -0.000000407299 -1029.21388409665 -0.000000149270 -1029.21388415283 -0.000000056176 -1029.21388415546 -0.000000002635 -1029.21388415564 -0.000000000180 -1029.21388415565 -0.000000000007 -1029.21388415563 0.000000000019 -1029.21388416 18 1.025254180570e+03 -4.151306861147e+03 1.230599844663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431030. IVT= 99532 IEndB= 99532 NGot= 939524096 MDV= 852258359 LenX= 852258359 LenY= 852231674 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= 13203 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337949. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.75D-15 1.52D-09 XBig12= 6.60D+02 1.86D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.75D-15 1.52D-09 XBig12= 1.79D+02 2.84D+00. 63 vectors produced by pass 2 Test12= 8.75D-15 1.52D-09 XBig12= 8.10D-01 2.80D-01. 63 vectors produced by pass 3 Test12= 8.75D-15 1.52D-09 XBig12= 9.04D-04 4.70D-03. 58 vectors produced by pass 4 Test12= 8.75D-15 1.52D-09 XBig12= 4.23D-07 8.97D-05. 14 vectors produced by pass 5 Test12= 8.75D-15 1.52D-09 XBig12= 3.83D-11 8.75D-07. 2 vectors produced by pass 6 Test12= 8.75D-15 1.52D-09 XBig12= 1.02D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 326 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.737 22.738 133.947 -0.004 0.001 53.357 460.998 79.335 317.838 -0.012 0.005 81.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT858.900S 2018-03-30T17:28:49.000+02:00 -100.69217 -18.78538 -14.04853 -14.04062 -10.01969 -9.98260 -9.97972 -9.97803 -9.97046 -9.96693 -9.94557 -9.94483 -9.94125 -9.93906 -9.17080 -6.99717 -6.98247 -6.98244 -0.98241 -0.93073 -0.86592 -0.80599 -0.77891 -0.73072 -0.71335 -0.67083 -0.63839 -0.61175 -0.57572 -0.53736 -0.51601 -0.49543 -0.46855 -0.44618 -0.44168 -0.43441 -0.41843 -0.41240 -0.40815 -0.38957 -0.36589 -0.35900 -0.35119 -0.34893 -0.33421 -0.32946 -0.27713 -0.26634 -0.25701 -0.25488 -0.24842 -0.24222 -0.21577 -0.14308 -0.10714 -0.06104 -0.05193 -0.02397 0.01937 0.07685 0.08858 0.09370 0.10949 0.11163 0.11824 0.12928 0.13507 0.13888 0.16800 0.17277 0.18434 0.19689 0.20899 0.22369 0.22521 0.23342 0.25208 0.25633 0.26615 0.27403 0.28692 0.30117 0.30221 0.30522 0.31393 0.31412 0.32396 0.33157 0.34580 0.35270 0.35383 0.35852 0.36277 0.37876 0.39100 0.40433 0.41029 0.42459 0.43804 0.44710 0.46807 0.48044 0.49335 0.51367 0.53023 0.54498 0.56212 0.58137 0.58757 0.59378 0.61854 0.62789 0.65280 0.66170 0.67984 0.68971 0.69240 0.71219 0.75219 0.77504 0.80181 0.83122 0.85276 0.86572 0.88154 0.90704 0.92496 0.94783 0.95228 0.98321 0.99445 1.06438 1.07558 1.08991 1.10416 1.11770 1.16672 1.24405 1.24838 1.27566 1.43087 1.44634 1.49569 1.63353 5.89758 5.91125 5.92119 8.71228 22.25890 22.35635 22.50880 22.51905 22.53888 22.58393 22.61608 22.62194 22.63551 22.73141 31.51029 31.52334 41.50949 217.59325 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 Cl O N N C C C C C C C C C C H H H H H H H -0.023996 -0.167251 -0.013295 -0.000804 0.077830 0.065860 0.087514 -0.331933 -0.306377 -0.381219 0.207984 -0.209969 -0.211147 -0.689745 0.266435 0.268415 0.288097 0.242542 0.242447 0.294300 0.294315 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 Cl O N N C C C C C C C C C C -0.023996 -0.167251 -0.013295 -0.000804 0.077830 0.065860 0.087514 -0.065498 -0.037963 -0.093121 0.207984 0.032572 0.031300 -0.101131 0.00000 -2.28287427e+00 -1.15138011e+00 1.94229243e-04 2.28737014e+02 2.27379715e+01 1.33947334e+02 -3.64169954e-03 1.11034932e-03 5.33572512e+01 -9.0967 -4.6323 -0.0020 -0.0017 0.0010 7.5156 36.6380 54.9852 87.7079 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 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