Gaussian 09 GINC-KIMIK2023 CBGUSER 000278395 EM64L-G09RevD.01 25-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 187.56539999999995 0 1 AuxInfo=1/0/N:12,11,9,8,7,6,10,13,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:20ClN2N2N2NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s2;s3s6;s2;s7;s4s5s6;s8s9;s8;s1s3s4;s9;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26512.inp" -scrdir="/scratch/" chk=000278395.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 000278395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 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 (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 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 11 12 12 12 13 6 8 7 13 10 13 10 19 20 7 10 9 11 12 11 14 15 16 17 18 1.7194 1.383 1.3348 1.3885 1.3442 1.3675 1.3809 1.3676 1.0091 1.0101 1.4219 1.464 1.4369 1.4447 1.4933 1.3675 1.0932 1.0897 1.0997 1.1025 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 10 10 19 2 2 7 3 3 6 2 2 11 7 7 11 4 4 5 8 8 9 8 8 8 16 16 17 1 1 3 2 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 12 12 12 13 13 13 8 13 13 19 20 20 7 10 10 6 9 9 11 12 12 11 14 14 5 6 6 9 15 15 16 17 18 17 18 18 3 4 4 117.958 116.0499 116.9951 120.599 120.4655 118.9355 122.9828 120.2211 116.7961 122.1853 120.104 117.7107 122.514 118.1032 119.3828 118.9018 118.3312 122.767 117.8661 120.4429 121.691 119.9328 118.7412 121.3261 111.3053 112.126 111.3087 107.015 107.8207 107.0148 117.4035 115.0658 127.5307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 13 13 7 7 13 13 10 10 19 19 20 20 2 2 10 10 2 2 7 7 3 3 6 6 2 2 12 12 2 2 2 11 11 11 7 7 14 14 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 6 6 8 8 7 7 13 13 10 10 13 13 10 10 10 10 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 11 11 11 11 7 10 11 12 6 9 1 4 5 6 1 3 4 6 4 6 3 9 3 9 4 5 4 5 11 14 11 14 9 15 9 15 16 17 18 16 17 18 8 15 8 15 -0.0037 179.9974 -0.0006 179.9996 -0.0011 179.9975 179.9988 0.0005 -179.9887 0.0022 -179.9995 -0.0011 -0.0261 179.9831 -179.9899 0.0193 -179.9969 0.0045 0.0022 -179.9964 179.9963 -0.0131 -0.0027 179.9879 -179.9998 -0.0016 -0.0011 179.997 0.0039 -179.9935 -179.9963 0.0063 -119.8163 0.0265 119.8714 60.1839 -179.9733 -60.1284 -0.0028 179.9945 179.9992 -0.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 120 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4272 LenP2D= 14811. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.14D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00854 0.01389 0.01501 0.01632 0.01743 0.01763 0.01848 0.01910 0.01980 0.02121 0.02121 0.02132 0.02139 0.02210 0.02260 0.07319 0.07360 0.13230 0.15950 0.16000 0.16000 0.16000 0.16031 0.16099 0.18383 0.22538 0.24789 0.24980 0.25000 0.25000 0.25000 0.25195 0.25786 0.27986 0.33373 0.33640 0.33718 0.33777 0.34462 0.34870 0.36780 0.37418 0.39017 0.40152 0.45226 0.46007 0.46257 0.46874 0.47720 0.50962 0.52136 0.53218 0.54621 0.56724 RFO step: Lambda=-2.62104951D-06. 1 2 0.00089501 0.00000097 0.00000089 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 3.44057 2.60247 2.56090 2.63506 2.52400 2.57355 2.57611 2.57223 1.92346 1.92999 2.70575 2.75266 2.70161 2.72027 2.85995 2.63958 2.06731 2.06956 2.09038 2.07962 2.09036 2.05824 1.99836 2.02324 2.09210 2.05351 2.13758 2.17054 2.07890 2.03375 2.13004 2.11378 2.03936 2.11850 2.05922 2.10547 2.07355 2.07255 2.13709 2.09492 2.11165 2.07662 2.10618 2.07284 2.10417 1.93907 1.91959 1.93923 1.89828 1.86794 1.89830 2.02110 1.99275 2.26933 0.00016 -3.14130 -0.00007 3.14135 0.00027 -3.14136 -3.14026 -0.00019 3.14138 -0.00013 3.14021 0.00012 0.00007 3.14159 -3.14145 0.00006 3.14143 -0.00013 -0.00029 3.14133 -3.14150 0.00018 0.00021 -3.14130 -3.14155 0.00004 0.00001 -3.14158 -0.00005 -3.14158 -3.14146 0.00020 -2.10208 0.00065 2.10351 1.03934 -3.14112 -1.03826 0.00008 -3.14158 -3.14152 0.00001 0.00008 -0.00025 -0.00003 0.00014 -0.00050 -0.00033 0.00010 -0.00027 -0.00011 -0.00012 -0.00011 0.00009 -0.00024 -0.00005 -0.00041 -0.00032 0.00000 -0.00004 -0.00006 0.00007 -0.00006 -0.00003 -0.00012 -0.00004 0.00016 0.00013 -0.00030 -0.00006 -0.00003 0.00010 -0.00008 -0.00003 0.00011 0.00002 -0.00016 0.00014 -0.00002 0.00012 -0.00010 -0.00007 -0.00011 0.00017 -0.00001 0.00010 -0.00009 0.00006 0.00014 0.00005 -0.00015 0.00003 -0.00015 -0.00003 -0.00022 0.00025 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00001 0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00110 -0.00012 0.00016 0.00031 -0.00024 0.00015 -0.00024 0.00004 -0.00015 -0.00001 0.00002 0.00030 -0.00016 -0.00035 0.00001 -0.00001 -0.00004 -0.00007 -0.00008 -0.00007 -0.00008 0.00009 0.00000 0.00003 0.00014 -0.00027 0.00013 -0.00005 0.00002 0.00003 -0.00011 0.00016 -0.00006 -0.00012 -0.00017 0.00028 0.00006 0.00020 -0.00026 0.00021 -0.00013 -0.00007 0.00007 0.00009 -0.00016 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00003 -0.00017 -0.00002 0.00018 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 -0.00003 -0.00001 -0.00001 -0.00007 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00048 -0.00001 0.00020 -0.00087 -0.00077 0.00025 -0.00062 -0.00013 -0.00021 -0.00021 0.00004 -0.00059 0.00002 -0.00119 -0.00048 0.00002 -0.00007 -0.00011 0.00022 -0.00011 -0.00008 -0.00059 -0.00028 0.00094 0.00093 -0.00187 -0.00019 -0.00027 0.00045 -0.00018 -0.00021 0.00040 0.00006 -0.00056 0.00050 -0.00013 0.00067 -0.00054 -0.00029 -0.00031 0.00060 -0.00005 0.00058 -0.00053 0.00053 0.00057 0.00049 -0.00115 0.00064 -0.00115 -0.00003 -0.00087 0.00091 -0.00004 0.00027 0.00003 -0.00005 -0.00046 -0.00056 -0.00229 0.00153 0.00050 0.00040 0.00225 -0.00151 -0.00009 0.00000 -0.00016 -0.00006 -0.00008 0.00002 -0.00039 -0.00029 0.00012 0.00002 0.00041 0.00032 0.00011 0.00012 0.00002 0.00002 0.00000 -0.00005 0.00009 0.00003 0.00081 0.00008 -0.00066 0.00072 0.00000 -0.00074 -0.00003 0.00003 -0.00003 0.00002 0.00130 -0.00060 0.00014 0.00051 -0.00111 -0.00062 0.00001 -0.00058 -0.00027 -0.00022 -0.00019 0.00035 -0.00075 -0.00032 -0.00118 -0.00049 -0.00002 -0.00014 -0.00019 0.00015 -0.00019 0.00001 -0.00059 -0.00025 0.00109 0.00066 -0.00175 -0.00024 -0.00025 0.00048 -0.00029 -0.00005 0.00034 -0.00006 -0.00073 0.00079 -0.00007 0.00087 -0.00080 -0.00009 -0.00045 0.00053 0.00002 0.00067 -0.00069 0.00054 0.00058 0.00050 -0.00118 0.00066 -0.00118 -0.00020 -0.00089 0.00109 -0.00004 0.00026 0.00004 -0.00004 -0.00045 -0.00055 -0.00222 0.00149 0.00049 0.00039 0.00218 -0.00148 -0.00009 0.00001 -0.00016 -0.00006 -0.00008 0.00001 -0.00038 -0.00028 0.00013 0.00003 0.00041 0.00031 0.00012 0.00012 0.00003 0.00003 0.00000 -0.00006 0.00008 0.00002 0.00083 0.00009 -0.00068 0.00075 0.00001 -0.00076 -0.00003 0.00002 -0.00003 0.00002 3.44187 2.60187 2.56104 2.63557 2.52289 2.57294 2.57612 2.57165 1.92318 1.92977 2.70555 2.75301 2.70086 2.71994 2.85877 2.63909 2.06730 2.06942 2.09019 2.07978 2.09017 2.05825 1.99777 2.02299 2.09318 2.05417 2.13583 2.17030 2.07865 2.03424 2.12975 2.11373 2.03971 2.11844 2.05849 2.10626 2.07348 2.07342 2.13629 2.09483 2.11120 2.07715 2.10620 2.07351 2.10347 1.93961 1.92018 1.93973 1.89710 1.86860 1.89712 2.02090 1.99186 2.27042 0.00012 -3.14105 -0.00003 3.14131 -0.00018 3.14128 3.14071 0.00130 -3.14131 0.00026 -3.14079 -0.00136 -0.00001 -3.14159 3.14158 0.00000 3.14134 -0.00012 -0.00067 3.14105 -3.14137 0.00021 0.00062 -3.14099 -3.14143 0.00016 0.00003 -3.14156 -0.00005 3.14155 -3.14138 0.00022 -2.10125 0.00073 2.10283 1.04009 -3.14111 -1.03902 0.00005 -3.14156 -3.14155 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000500 0.000122 0.003695 0.000895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.681160e-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 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 11 12 12 12 13 6 8 7 13 10 13 10 19 20 7 10 9 11 12 11 14 15 16 17 18 1.8207 1.3772 1.3552 1.3944 1.3356 1.3619 1.3632 1.3612 1.0178 1.0213 1.4318 1.4566 1.4296 1.4395 1.5134 1.3968 1.094 1.0952 1.1062 1.1005 1.1062 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 6 7 10 10 10 19 2 2 7 3 3 6 2 2 11 7 7 11 4 4 5 8 8 9 8 8 8 16 16 17 1 1 3 2 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 12 12 12 13 13 13 8 13 13 19 20 20 7 10 10 6 9 9 11 12 12 11 14 14 5 6 6 9 15 15 16 17 18 17 18 18 3 4 4 117.9285 114.4974 115.9231 119.8684 117.6575 122.4741 124.3626 119.112 116.5255 122.0425 121.1106 116.8469 121.381 117.9845 120.6345 118.8057 118.7483 122.4461 120.0299 120.9885 118.9817 120.6753 118.7648 120.5599 111.1005 109.9846 111.1097 108.7632 107.0254 108.7645 115.8004 114.1764 130.0231 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 8 8 6 6 13 13 7 7 13 13 10 10 19 19 20 20 2 2 10 10 2 2 7 7 3 3 6 6 2 2 12 12 2 2 2 11 11 11 7 7 14 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 6 6 8 8 7 7 13 13 10 10 13 13 10 10 10 10 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 11 11 11 7 10 11 12 6 9 1 4 5 6 1 3 4 6 4 6 3 9 3 9 4 5 4 5 11 14 11 14 9 15 9 15 16 17 18 16 17 18 8 15 8 0.0092 -179.9834 -0.0038 179.986 0.0155 180.0135 180.0764 -0.0109 -180.012 -0.0073 -180.0791 0.007 0.0043 -180.0003 180.0082 0.0036 179.9906 -0.0076 -0.0167 179.9852 -179.9945 0.0101 0.0123 -179.9831 -179.9977 0.0023 0.0005 -179.9995 -0.0029 180.0008 -179.9925 0.0113 -120.4402 0.0371 120.522 59.5497 -179.973 -59.4881 0.0044 -179.9993 -179.9956 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 187.56539999999995 AuxInfo=1/0/N:12,11,9,8,7,6,10,13,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:20ClN2N2N2NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s2;s3s6;s2;s7;s4s5s6;s8s9;s8;s1s3s4;s9;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.838040 0.000000 2.625044 3.734525 0.000000 2.622033 3.711448 2.444411 0.000000 4.960925 2.878691 4.191423 2.342716 0.000000 4.455390 1.382953 2.460287 2.458029 2.473270 0.000000 3.902787 2.464811 1.388517 2.799325 3.727003 1.421887 0.000000 6.589533 1.334803 4.171183 4.787128 4.212336 2.329190 2.782831 0.000000 5.072462 2.845126 2.448285 4.236101 4.917297 2.446748 1.436902 2.434892 0.000000 3.893462 2.468603 2.824557 1.367454 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0.29749 0.23182 0.51048 0.21609 0.51568 0.23759 0.50874 0.25614 0.50702 0.24211 0.50874 0.25615 0.49039 0.17196 0.48760 0.16360 -5.0875 1.8405 0.0864 5.4108 -82.4466 -70.7294 -83.5083 6.7474 -0.0015 -0.2719 -3.5519 8.1654 -4.6135 6.7474 -0.0015 -0.2719 -121.6504 58.0941 4.7949 -27.5065 -2.0721 2.9987 -17.8049 3.5742 1.1898 0.0950 -2861.5015 -693.6256 -93.8880 53.2511 28.3663 119.2595 -2.0353 28.9810 3.0521 -635.9617 -505.4319 -184.7220 0.6348 8.6713 13.1880 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56539999999995 AuxInfo=1/0/N:12,11,9,8,7,6,10,13,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:20ClN2N2N2NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s2;s3s6;s2;s7;s4s5s6;s8s9;s8;s1s3s4;s9;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.904144 0.000000 2.686187 3.751413 0.000000 2.684435 3.690096 2.446259 0.000000 5.039749 2.786216 4.185923 2.358567 0.000000 4.528296 1.377169 2.472453 2.453413 2.428162 0.000000 3.972499 2.484480 1.394414 2.799575 3.701792 1.431819 0.000000 6.687826 1.355171 4.213932 4.794098 4.141099 2.341221 2.820090 0.000000 5.144768 2.858133 2.459326 4.228627 4.864737 2.437789 1.429631 2.464720 0.000000 3.954845 2.443434 2.824761 1.361866 1.361163 1.456647 2.456586 3.674542 3.753983 0.000000 6.381371 2.437273 3.716991 5.028237 5.025546 2.749810 2.432959 1.439504 1.396803 4.206157 0.000000 8.173162 2.460012 5.727206 6.134811 5.050448 3.723567 4.333498 1.513418 3.848817 4.902523 2.565703 0.000000 1.820673 4.084286 1.335645 1.363219 3.570156 2.707890 2.296272 4.895646 3.629092 2.310034 4.727305 6.367159 0.000000 5.235240 3.952016 2.686548 4.869762 5.830359 3.431480 2.178316 3.472654 1.093976 4.630528 2.188031 4.751043 4.003850 0.000000 7.307402 3.409122 4.621496 6.106288 6.085996 3.843989 3.435709 2.188336 2.169327 5.300574 1.095162 2.758991 5.725729 2.540627 0.000000 8.713177 3.199774 6.217361 6.778023 5.772365 4.375702 4.844251 2.172429 4.200260 5.586715 2.881049 1.106180 6.934712 4.990203 2.810681 0.000000 8.434147 2.530643 6.178974 6.153425 4.676479 3.905915 4.819117 2.154052 4.618378 4.830015 3.470747 1.100490 6.613803 5.607129 3.821745 1.793836 0.000000 8.713284 3.200344 6.217675 6.778841 5.773526 4.376291 4.844552 2.172539 4.200196 5.587598 2.880779 1.106173 6.935305 4.989974 2.809943 1.778707 1.793845 0.000000 5.100948 3.803917 4.775158 2.566780 1.017850 3.358105 4.519522 5.158892 5.770497 2.066090 6.019514 6.035910 3.914378 6.687030 7.088397 6.750284 5.594940 6.751523 0.000000 5.945031 2.378063 4.746937 3.267395 1.021306 2.567770 3.983477 3.683308 4.923247 2.046074 4.794108 4.340741 4.355644 5.968430 5.787075 5.076014 3.820043 5.077274 1.787561 0.000000 1.5710936 0.4311077 0.3390065 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4656 NPrTT= 23729 LenC2= 4268 LenP2D= 14793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.18D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -987.154958008460 -987.161034518212 -0.006076509752 -987.318376199674 -0.157341681462 -987.302209690022 0.016166509652 -987.356206460597 -0.053996770575 -987.362222554426 -0.006016093829 -987.362430059514 -0.000207505088 -987.362513189324 -0.000083129810 -987.362520129456 -0.000006940132 -987.362394819279 0.000125310177 -987.362394804760 0.000000014519 -987.362394922239 -0.000000117479 -987.362395094190 -0.000000171951 -987.362395104104 -0.000000009914 -987.362395105204 -0.000000001099 -987.362395105275 -0.000000000072 -987.362395105268 0.000000000007 -987.362395105285 -0.000000000017 -987.362395105 18 9.839165353201e+02 -3.963643043262e+03 1.171124254359e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.00156359e+00 7.24092292e-01 3.39980321e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.038020218 -0.011191160 -0.000669314 0.014555205 0.011396515 -0.000400943 0.005672656 -0.002841939 -0.000092507 -0.001182141 -0.004410045 0.000066273 -0.003987109 -0.007683619 0.000162886 -0.001662056 0.010349217 -0.000054259 0.005439750 -0.005167679 -0.000061182 -0.006275604 -0.009138089 0.000187745 0.022800736 -0.005679694 -0.000407540 0.004932355 -0.003467605 -0.000083119 -0.016709932 0.010486333 0.000247081 -0.010262814 0.008845904 0.000132424 -0.047201865 0.018254038 0.000809852 0.000927276 -0.000343201 -0.000015638 -0.002794998 -0.002042061 0.000075377 -0.002677495 -0.003303932 0.002601054 0.003808243 -0.000426999 -0.000072868 -0.002782313 -0.003351106 -0.002433232 0.009192414 0.001620014 -0.000201316 -0.009812527 -0.001904892 0.000209227 0.047201865 0.010268230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -987.368881131802 -987.368924179858 -0.000043048056 -987.368904676069 0.000019503789 -987.368933322041 -0.000028645972 -987.368934581592 -0.000001259551 -987.368934625560 -0.000000043968 -987.368934660276 -0.000000034716 -987.368934661308 -0.000000001033 -987.368934661459 -0.000000000150 -987.368934661489 -0.000000000031 -987.368934661505 -0.000000000015 -987.368934662 11 9.836652919225e+02 -3.954880212411e+03 1.166869098996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491444. IVT= 89726 IEndB= 89726 NGot= 939524096 MDV= 871823365 LenX= 871823365 LenY= 871799820 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= 11628 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 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 -100.694052 -14.039198 -14.025194 -14.016642 -14.012188 -10.019410 -10.012138 -9.972113 -9.970509 -9.965938 -9.940672 -9.938497 -9.909229 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0.960094 0.974062 1.003409 1.047818 1.048730 1.097998 1.103741 1.121919 1.144821 1.173118 1.257667 1.343202 1.355785 1.438358 1.441813 1.493476 5.884951 5.910489 5.916539 8.833438 22.295009 22.435267 22.469757 22.513777 22.580346 22.620718 22.659022 22.722045 31.444487 31.516090 31.531548 31.538908 217.737299 137.016801 22.045398 22.045693 22.045493 22.045316 15.957207 15.955579 15.956511 15.953873 15.951887 15.954229 15.954649 15.955410 21.397997 20.478566 20.496825 20.498469 1.815954 1.883548 1.950835 2.109172 2.471760 1.719967 2.022756 1.729877 1.680741 1.904952 1.583524 1.486105 1.787854 1.541254 1.562832 1.525185 1.074924 1.445066 1.027033 1.854389 1.430541 1.619974 1.237483 1.244067 1.325093 1.628067 2.079495 1.356940 2.309232 2.045232 1.953970 1.718890 1.996032 1.703088 1.677138 1.894184 3.014278 1.913163 1.447528 1.107806 1.154790 2.214306 1.354401 1.251012 1.218387 1.523082 1.394190 1.616299 1.089452 1.954591 1.858009 1.623856 1.231488 1.223350 1.354222 1.241047 1.353942 1.761051 1.338520 1.926647 2.210772 1.371377 2.283235 1.898797 1.729056 2.006503 2.033085 1.416134 1.501315 2.236060 2.271872 2.628836 2.117818 2.263469 1.566195 2.691674 1.565790 2.433034 1.953619 3.130770 2.737381 2.856617 2.031119 3.125923 3.356870 2.255728 2.159221 2.019541 2.807304 2.538598 3.163243 2.246638 2.022904 2.925830 2.425413 2.501480 2.360091 2.903387 2.584965 2.867228 2.908478 2.745593 2.950412 2.799477 2.679193 2.528852 2.856876 2.875716 3.046767 2.900286 2.818995 2.788065 2.636478 3.249060 3.596729 3.844203 4.131701 3.947405 16.518867 16.516438 16.583404 34.867619 57.409997 57.399709 57.416629 57.406615 57.404124 57.384383 57.395093 57.385195 80.071420 80.070995 80.069461 80.068810 561.941003 9.836652919225D+02 PT450.600S 2018-03-25T13:11:47.000+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 Cl N N N N C C C C C C C C H H H H H H H 0.056018 -0.045673 0.020023 0.010265 -0.597209 -0.143226 0.209100 0.133450 -0.259388 0.159108 -0.261637 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0.78015 0.81113 0.85072 0.87143 0.91694 0.92273 0.94247 0.96009 0.97406 1.00341 1.04782 1.04873 1.09800 1.10374 1.12192 1.14482 1.17312 1.25767 1.34320 1.35579 1.43836 1.44181 1.49348 5.88495 5.91049 5.91654 8.83344 22.29501 22.43527 22.46976 22.51378 22.58035 22.62072 22.65902 22.72204 31.44449 31.51609 31.53155 31.53891 217.73730 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 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 -100.69405 -14.03920 -14.02519 -14.01664 -14.01219 -10.01941 -10.01214 -9.97211 -9.97051 -9.96594 -9.94067 -9.93850 -9.90923 -9.17312 -6.99903 -6.98567 -6.98416 -0.93955 -0.88986 -0.87793 -0.81809 -0.77120 -0.74651 -0.72633 -0.66332 -0.62531 -0.59775 -0.57346 -0.52892 -0.51142 -0.49713 -0.46582 -0.44817 -0.42348 -0.41901 -0.39640 -0.39327 -0.37830 -0.35857 -0.35254 -0.34938 -0.34535 -0.28763 -0.27205 -0.26842 -0.26237 -0.24852 -0.24675 -0.21653 -0.20680 -0.10515 -0.07633 -0.03855 -0.00483 0.01081 0.05743 0.08467 0.09348 0.10320 0.10695 0.11731 0.13476 0.14776 0.15920 0.17256 0.17287 0.18715 0.20113 0.21956 0.22799 0.23263 0.23887 0.24613 0.26315 0.27486 0.28335 0.28891 0.31042 0.32532 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74385 1.22399 0.97490 1.00981 1.09615 0.90720 1.78318 1.80251 1.80155 0.22877 0.22708 0.22788 0.67406 0.92324 0.90277 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0.21750 0.51328 0.24459 0.50603 0.25910 0.50748 0.24390 0.50603 0.25911 0.48566 0.17508 0.47908 0.16437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N N N C C C C C C C C H H H H H H H -0.010888 -0.074268 0.037497 0.047095 -0.597938 -0.138028 0.215400 0.138619 -0.258486 0.154676 -0.260998 -0.781946 -0.399638 0.272607 0.242133 0.234871 0.248622 0.234860 0.339259 0.356549 0.00000 -2.31815990e+00 7.65204403e-01 4.03905387e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.8922 1.9450 0.1027 6.2057 -85.0035 -71.0439 -83.7420 7.2573 0.0525 -0.2835 -5.0737 8.8859 -3.8122 7.2573 0.0525 -0.2835 -141.8081 55.0538 4.9529 -30.4977 0.9196 3.3592 -19.6382 3.9145 1.3086 0.0435 -2970.9661 -697.4168 -94.3985 78.3229 30.0096 131.6864 -2.2230 29.9010 2.6456 -649.1466 -518.6352 -183.4205 0.2749 9.0371 18.1486 0 -987.3689347 4.566E-9 2.166E-4 -3.7721602,6.6064549,-2.8342947,5.3955978,0.0390005,-0.2108024 C01 [X(C8H7Cl1N4)] -2.3181599 0.7652044 0.0403905 @ 0.000094662 0.000035297 0.000029161 0.000165526 -0.000039104 -0.000004237 0.000572123 0.000208911 0.000018396 -0.000138257 0.000224558 0.000033089 0.000227433 -0.000527702 -0.000000875 -0.000051928 -0.000156285 -0.000003849 -0.000526269 0.000053748 0.000025582 -0.000347558 -0.000064565 0.000004137 0.000056012 0.000211685 -0.000005619 0.000117570 0.000312916 0.000011373 0.000201949 -0.000012751 -0.000007684 0.000532459 -0.000392561 -0.000004571 -0.000717785 -0.000429429 -0.000090696 -0.000100656 -0.000025796 0.000003147 0.000092430 -0.000043363 -0.000001755 0.000018151 0.000147178 -0.000004465 -0.000145433 0.000060211 0.000001280 0.000021292 0.000145819 -0.000001652 -0.000242313 0.000104927 0.000006237 0.000170591 0.000186306 -0.000007000 187.56539999999995 AuxInfo=1/0/N:12,11,9,8,7,6,10,13,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:20ClN2N2N2NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s2;s3s6;s2;s7;s4s5s6;s8s9;s8;s1s3s4;s9;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000278395 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H7ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.56539999999995 0 1 AuxInfo=1/0/N:12,11,9,8,7,6,10,13,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:20ClN2N2N2NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s2;s3s6;s2;s7;s4s5s6;s8s9;s8;s1s3s4;s9;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26870.inp" -scrdir="/scratch/" chk=000278395-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 000278395 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 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 (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| 0.000797 0.000221 0.004801 0.001428 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.479844e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 816.9768517673 152 352 152 50 50 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.56539999999995 AuxInfo=1/0/N:12,11,9,8,7,6,10,13,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:20ClN2N2N2NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s2;s3s6;s2;s7;s4s5s6;s8s9;s8;s1s3s4;s9;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.904143 0.000000 2.686187 3.751412 0.000000 2.684435 3.690096 2.446259 0.000000 5.039749 2.786216 4.185924 2.358567 0.000000 4.528296 1.377168 2.472453 2.453413 2.428162 0.000000 3.972499 2.484479 1.394414 2.799575 3.701792 1.431819 0.000000 6.687826 1.355171 4.213932 4.794099 4.141099 2.341222 2.820090 0.000000 5.144768 2.858133 2.459325 4.228627 4.864737 2.437788 1.429630 2.464720 0.000000 3.954845 2.443433 2.824761 1.361866 1.361163 1.456646 2.456586 3.674542 3.753983 0.000000 6.381372 2.437273 3.716991 5.028237 5.025547 2.749811 2.432959 1.439504 1.396804 4.206157 0.000000 8.173162 2.460012 5.727206 6.134811 5.050448 3.723567 4.333498 1.513418 3.848818 4.902522 2.565703 0.000000 1.820673 4.084286 1.335645 1.363219 3.570156 2.707890 2.296273 4.895646 3.629091 2.310034 4.727305 6.367159 0.000000 5.235240 3.952016 2.686548 4.869762 5.830359 3.431480 2.178316 3.472654 1.093976 4.630528 2.188031 4.751043 4.003850 0.000000 7.307402 3.409122 4.621496 6.106288 6.085997 3.843990 3.435709 2.188336 2.169327 5.300574 1.095161 2.758991 5.725729 2.540627 0.000000 8.713178 3.199775 6.217362 6.778024 5.772366 4.375703 4.844251 2.172429 4.200260 5.586716 2.881049 1.106181 6.934713 4.990203 2.810681 0.000000 8.434147 2.530644 6.178974 6.153426 4.676480 3.905915 4.819117 2.154052 4.618378 4.830015 3.470747 1.100490 6.613804 5.607129 3.821745 1.793837 0.000000 8.713284 3.200345 6.217675 6.778842 5.773527 4.376291 4.844552 2.172540 4.200196 5.587598 2.880779 1.106174 6.935305 4.989974 2.809943 1.778707 1.793845 0.000000 5.100948 3.803918 4.775159 2.566781 1.017850 3.358106 4.519523 5.158893 5.770498 2.066090 6.019514 6.035910 3.914379 6.687031 7.088398 6.750285 5.594941 6.751524 0.000000 5.945032 2.378063 4.746937 3.267395 1.021306 2.567770 3.983477 3.683309 4.923247 2.046074 4.794108 4.340741 4.355645 5.968430 5.787075 5.076015 3.820043 5.077274 1.787562 0.000000 C8H7ClN4 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 0 187.56539999999995 AuxInfo=1/0/N:12,11,9,8,7,6,10,13,1,5,2,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.2,12.2,13.2/rA:20ClN2N2N2NC3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s2;s3s6;s2;s7;s4s5s6;s8s9;s8;s1s3s4;s9;s11;s12;s12;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;; 1.5710936 0.4311077 0.3390065 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= 4656 NPrTT= 23729 LenC2= 4268 LenP2D= 14793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.18D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -987.175266254129 -987.170524241988 0.004742012141 -987.319796233981 -0.149271991993 -987.291124616428 0.028671617553 -987.363193251085 -0.072068634657 -987.368601860826 -0.005408609741 -987.368870692448 -0.000268831621 -987.368984361625 -0.000113669177 -987.368994612499 -0.000010250874 -987.368934060552 0.000060551946 -987.368933771383 0.000000289169 -987.368934205004 -0.000000433621 -987.368934315050 -0.000000110047 -987.368934339848 -0.000000024798 -987.368934340289 -0.000000000440 -987.368934340401 -0.000000000113 -987.368934340412 -0.000000000010 -987.368934340 17 9.836652907942e+02 -3.954880185325e+03 1.166869108423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491692. IVT= 89974 IEndB= 89974 NGot= 939524096 MDV= 871823117 LenX= 871823117 LenY= 871799572 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= 11628 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69407872. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 8.10D-15 1.59D-09 XBig12= 4.73D+02 1.46D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 8.10D-15 1.59D-09 XBig12= 1.61D+02 3.26D+00. 60 vectors produced by pass 2 Test12= 8.10D-15 1.59D-09 XBig12= 8.05D-01 1.81D-01. 60 vectors produced by pass 3 Test12= 8.10D-15 1.59D-09 XBig12= 1.21D-03 4.85D-03. 50 vectors produced by pass 4 Test12= 8.10D-15 1.59D-09 XBig12= 4.06D-07 7.06D-05. 12 vectors produced by pass 5 Test12= 8.10D-15 1.59D-09 XBig12= 4.43D-11 8.77D-07. 2 vectors produced by pass 6 Test12= 8.10D-15 1.59D-09 XBig12= 6.75D-15 8.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.387 -4.170 134.584 -0.004 0.003 52.142 384.275 -3.570 314.617 0.007 0.020 78.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT733.700S 2018-03-25T13:14:57.000+02:00 -100.69405 -14.03919 -14.02520 -14.01664 -14.01218 -10.01941 -10.01214 -9.97211 -9.97051 -9.96594 -9.94068 -9.93850 -9.90923 -9.17312 -6.99903 -6.98567 -6.98416 -0.93954 -0.88986 -0.87793 -0.81809 -0.77120 -0.74651 -0.72633 -0.66332 -0.62531 -0.59775 -0.57346 -0.52891 -0.51142 -0.49713 -0.46582 -0.44817 -0.42348 -0.41901 -0.39640 -0.39327 -0.37830 -0.35857 -0.35254 -0.34938 -0.34535 -0.28763 -0.27205 -0.26842 -0.26238 -0.24852 -0.24675 -0.21653 -0.20680 -0.10515 -0.07633 -0.03854 -0.00483 0.01081 0.05743 0.08468 0.09347 0.10320 0.10695 0.11731 0.13476 0.14775 0.15921 0.17256 0.17287 0.18715 0.20113 0.21956 0.22797 0.23262 0.23887 0.24613 0.26314 0.27486 0.28332 0.28889 0.31040 0.32531 0.32825 0.33446 0.34157 0.34957 0.35337 0.35835 0.36576 0.37236 0.39732 0.40251 0.41371 0.43348 0.43424 0.45280 0.46878 0.46908 0.50378 0.52161 0.55421 0.56946 0.57390 0.58716 0.59914 0.63740 0.64837 0.66468 0.66986 0.70172 0.70552 0.71741 0.72674 0.74370 0.76155 0.78019 0.81114 0.85072 0.87144 0.91694 0.92272 0.94247 0.96010 0.97407 1.00340 1.04781 1.04873 1.09799 1.10374 1.12190 1.14482 1.17311 1.25766 1.34319 1.35578 1.43835 1.44182 1.49347 5.88495 5.91057 5.91655 8.83347 22.29501 22.43527 22.46976 22.51377 22.58035 22.62072 22.65902 22.72204 31.44449 31.51609 31.53155 31.53891 217.73730 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 Cl N N N N C C C C C C C C H H H H H H H -0.010853 -0.074254 0.037465 0.047152 -0.597885 -0.138108 0.215539 0.138544 -0.258488 0.154651 -0.260973 -0.781908 -0.399758 0.272610 0.242142 0.234868 0.248623 0.234857 0.339255 0.356521 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl N N N N C C C C C C C C -0.010853 -0.074254 0.037465 0.047152 0.097891 -0.138108 0.215539 0.138544 0.014122 0.154651 -0.018831 -0.063560 -0.399758 0.00000 2.36404741e+00 6.09503927e-01 -1.98159125e-04 2.00386690e+02 -4.17049191e+00 1.34583691e+02 -3.56495828e-03 3.46595910e-03 5.21417168e+01 -0.0021 -0.0017 -0.0010 8.2947 8.5000 14.3151 64.6635 78.8973 151.4083 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 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 64.6562 78.8703 151.4079 178.6264 188.8020 204.4014 243.7805 320.5191 359.5150 363.4672 443.4738 487.8112 518.3456 543.4106 548.4631 558.9746 578.5069 646.8334 667.7165 692.9684 708.1112 783.1288 821.4707 852.2024 873.2207 908.5735 987.9810 990.8214 1016.5270 1046.2157 1093.4510 1150.0826 1201.1308 1251.0337 1287.1442 1328.7440 1333.7666 1387.5699 1396.9260 1430.8306 1459.9566 1466.1384 1499.7593 1518.5582 1534.8193 1594.5536 1612.5664 2984.0227 3060.5072 3119.7648 3144.1570 3174.7674 3509.1066 3675.4469 4.0508 1.1085 5.1513 5.4047 5.2202 7.2170 4.0992 5.6433 4.2918 4.2505 3.7612 8.2673 6.5296 4.4164 2.5706 6.8653 1.5249 1.0950 9.8622 6.1994 4.9008 7.2385 3.9072 1.7649 7.6724 3.8475 2.0846 1.3303 1.9461 1.5838 2.5495 1.6262 3.4249 2.3217 5.4927 7.0410 5.1811 2.5494 1.7247 3.2456 1.3568 1.0456 2.8325 3.0462 4.4498 4.0882 2.7726 1.0385 1.0971 1.0982 1.0897 1.0976 1.0449 1.1047 0.0100 0.0041 0.0696 0.1016 0.1096 0.1777 0.1435 0.3416 0.3268 0.3308 0.4358 1.1591 1.0337 0.7684 0.4556 1.2638 0.3007 0.2699 2.5906 1.7540 1.4478 2.6156 1.5535 0.7552 3.4469 1.8713 1.1989 0.7695 1.1848 1.0214 1.7960 1.2673 2.9112 2.1409 5.3615 7.3244 5.4304 2.8920 1.9829 3.9149 1.7040 1.3243 3.7537 4.1388 6.1760 6.1243 4.2478 5.4484 6.0546 6.2975 6.3469 6.5179 7.5806 8.7923 0.0022 0.6001 6.9910 0.5596 1.9830 1.7671 4.7749 16.2216 0.9710 3.2303 7.5929 0.8693 12.6207 3.3656 16.9166 8.1914 166.9794 80.1480 2.9510 3.4863 26.9977 18.6862 3.3538 32.0859 36.3190 5.1177 22.3072 0.8259 75.7031 8.8970 25.8552 0.5474 121.4461 0.8112 67.7165 69.8765 110.3280 45.2613 46.6310 10.0524 80.5392 16.4561 62.3351 218.4096 52.5410 96.6088 397.7907 18.1108 15.8426 8.7089 8.6972 6.1538 105.8255 76.4745 17 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.17 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 -0.06 0.00 0.00 -0.13 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 -0.08 0.00 0.00 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