Gaussian 09 GINC-KIMIK2019 CBGUSER 000242309 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 218.53990959999987 0 1 AuxInfo=1/0/N:10,12,9,14,7,11,8,13,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:19ClFFFO1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s7s8;s7;s1s8;s10s11;s2s3s4s7;s5s6;s9;s10;s12;s6;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8127.inp" -scrdir="/scratch/" chk=000242309.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 000242309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 19 19 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 2 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 12 14 11 13 13 13 14 8 14 18 9 10 13 9 11 15 12 16 12 17 19 1.7224 1.3437 1.3434 1.3435 1.2111 1.4237 1.4164 1.025 1.3981 1.4002 1.5092 1.4093 1.4147 1.1027 1.3969 1.0913 1.3943 1.0929 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 14 9 9 10 6 6 9 7 7 8 7 7 12 1 1 8 10 10 11 2 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 18 18 10 13 13 9 11 11 8 15 15 12 16 16 8 12 12 11 17 17 3 4 7 4 7 7 6 19 19 126.0086 116.443 117.5484 121.16 118.0466 120.7934 122.0036 119.8897 118.1067 120.075 120.5025 119.4225 119.3017 121.4808 119.2175 120.5327 117.9849 121.4824 119.8742 120.1172 120.0085 103.5012 103.5062 116.0902 104.1154 114.0967 114.0806 123.202 124.4937 112.3043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 18 18 8 8 18 18 10 10 13 13 9 9 13 13 9 9 9 10 10 10 6 6 11 11 6 6 9 9 7 7 16 16 1 1 8 8 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 9 11 9 11 5 19 5 19 8 15 8 15 12 16 12 16 2 3 4 2 3 4 7 15 7 15 1 12 1 12 11 17 11 17 10 17 10 17 0.0252 -179.9775 -179.9793 0.018 -0.0034 179.9945 -179.9989 -0.001 -0.0047 179.9919 -179.9916 0.0051 0.0055 -179.9918 179.992 -0.0052 -179.8505 -59.6001 59.9054 0.1626 120.413 -120.0816 179.9979 0.0012 0.0005 -179.9962 0.0034 -179.9946 -179.9992 0.0029 -0.002 179.9997 179.9952 -0.0031 179.9998 -0.0018 -0.0021 179.9962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 4851 NPrTT= 25061 LenC2= 4348 LenP2D= 14905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.79D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00644 0.01378 0.01427 0.01475 0.01475 0.01530 0.01767 0.01953 0.02025 0.02045 0.02091 0.02109 0.02121 0.02147 0.10425 0.10526 0.14295 0.15928 0.16001 0.16001 0.16073 0.19107 0.22126 0.22686 0.23157 0.23617 0.24734 0.24994 0.25000 0.25021 0.26798 0.32284 0.33087 0.33409 0.34462 0.34641 0.36524 0.37407 0.41049 0.41351 0.42321 0.43539 0.43962 0.45475 0.45975 0.46694 0.52648 0.54783 0.56369 0.56439 0.95615 RFO step: Lambda=-5.50396093D-06. 1 2 0.00099762 0.00000073 0.00000058 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 3.45532 2.67379 2.68481 2.68495 2.37755 2.67157 2.63545 1.93908 2.66778 2.66663 2.84154 2.68178 2.69244 2.06511 2.66611 2.06466 2.64873 2.06575 2.10306 2.23599 2.01422 2.03298 2.12475 2.05904 2.09940 2.14500 2.08154 2.05664 2.08827 2.12598 2.06894 2.07776 2.10595 2.09947 2.07624 2.07102 2.13592 2.08304 2.10641 2.09374 1.85753 1.85737 1.96710 1.84318 1.96473 1.96469 2.19940 2.14445 1.93933 0.00000 -3.14159 -3.14158 0.00002 -0.00017 -3.14144 3.14141 0.00014 0.00000 -3.14150 -3.14121 0.00048 0.00003 3.14153 3.14123 -0.00045 -3.13899 -1.03772 1.04317 0.00298 2.10424 -2.09805 -3.14159 -0.00009 0.00001 3.14150 -0.00001 3.14156 3.14159 -0.00003 -0.00005 3.14156 -3.14156 0.00005 -3.14156 0.00001 0.00006 -3.14155 0.00032 -0.00085 -0.00066 -0.00065 -0.00044 0.00000 0.00016 0.00001 0.00008 0.00021 0.00067 0.00031 -0.00021 -0.00009 0.00024 -0.00006 -0.00002 -0.00007 -0.00016 -0.00018 -0.00008 0.00027 -0.00023 0.00001 0.00022 0.00022 -0.00006 -0.00016 0.00018 -0.00014 -0.00004 0.00011 -0.00008 -0.00003 -0.00004 -0.00020 0.00024 -0.00013 0.00007 0.00007 -0.00026 -0.00026 0.00050 -0.00014 0.00005 0.00005 0.00007 -0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 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 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 0.00008 -0.00002 -0.00006 -0.00001 0.00000 0.00001 0.00004 -0.00006 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00002 0.00005 0.00000 -0.00005 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 0.00000 0.00087 -0.00167 -0.00130 -0.00129 -0.00060 -0.00002 0.00044 0.00004 0.00008 0.00037 0.00146 0.00073 -0.00055 -0.00021 0.00049 -0.00015 -0.00015 -0.00026 -0.00061 -0.00120 -0.00066 0.00187 -0.00077 0.00007 0.00070 0.00078 0.00006 -0.00084 0.00073 -0.00073 0.00000 0.00054 -0.00044 -0.00010 -0.00008 -0.00097 0.00105 -0.00071 0.00030 0.00041 -0.00032 -0.00032 0.00165 -0.00036 -0.00038 -0.00039 0.00014 -0.00007 -0.00008 0.00001 0.00000 -0.00004 -0.00005 0.00081 -0.00075 0.00086 -0.00070 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00009 0.00059 -0.00041 0.00010 0.00061 -0.00040 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00085 -0.00166 -0.00129 -0.00128 -0.00059 -0.00001 0.00045 0.00004 0.00009 0.00038 0.00153 0.00073 -0.00055 -0.00022 0.00050 -0.00015 -0.00013 -0.00025 -0.00059 -0.00113 -0.00068 0.00181 -0.00078 0.00006 0.00072 0.00082 0.00000 -0.00082 0.00073 -0.00073 0.00000 0.00054 -0.00043 -0.00010 -0.00008 -0.00094 0.00102 -0.00069 0.00030 0.00039 -0.00034 -0.00034 0.00167 -0.00039 -0.00035 -0.00036 0.00019 -0.00007 -0.00012 0.00001 0.00000 -0.00004 -0.00005 0.00081 -0.00075 0.00086 -0.00071 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00009 0.00059 -0.00041 0.00010 0.00061 -0.00040 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.45617 2.67213 2.68352 2.68367 2.37696 2.67156 2.63590 1.93912 2.66788 2.66701 2.84307 2.68250 2.69190 2.06489 2.66660 2.06451 2.64859 2.06550 2.10246 2.23487 2.01353 2.03478 2.12397 2.05910 2.10012 2.14582 2.08155 2.05582 2.08900 2.12525 2.06894 2.07830 2.10552 2.09937 2.07616 2.07008 2.13694 2.08235 2.10671 2.09413 1.85719 1.85703 1.96876 1.84280 1.96438 1.96432 2.19959 2.14438 1.93921 0.00001 -3.14159 3.14157 -0.00003 0.00064 3.14099 -3.14092 -0.00056 -0.00001 -3.14152 -3.14121 0.00047 0.00003 3.14154 3.14122 -0.00046 -3.13890 -1.03713 1.04275 0.00308 2.10485 -2.09845 -3.14159 -0.00008 0.00001 3.14152 0.00000 3.14157 3.14159 -0.00003 -0.00005 3.14156 -3.14156 0.00005 -3.14156 0.00001 0.00005 -3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000852 0.000202 0.005137 0.000997 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.454383e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 12 14 11 13 13 13 14 8 14 18 9 10 13 9 11 15 12 16 12 17 19 1.8285 1.4149 1.4207 1.4208 1.2581 1.4137 1.3946 1.0261 1.4117 1.4111 1.5037 1.4191 1.4248 1.0928 1.4108 1.0926 1.4016 1.0931 1.1129 -DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002 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 8 8 14 9 9 10 6 6 9 7 7 8 7 7 12 1 1 8 10 10 11 2 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 18 18 10 13 13 9 11 11 8 15 15 12 16 16 8 12 12 11 17 17 3 4 7 4 7 7 6 19 19 128.113 115.4061 116.4809 121.739 117.9742 120.2868 122.8997 119.2637 117.8366 119.6489 121.8096 118.5415 119.0469 120.6623 120.2908 118.9597 118.6609 122.3794 119.3492 120.6886 119.9622 106.4286 106.4195 112.7063 105.6066 112.5707 112.5682 126.0164 122.868 111.1156 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 14 14 18 18 8 8 18 18 10 10 13 13 9 9 13 13 9 9 9 10 10 10 6 6 11 11 6 6 9 9 7 7 16 16 1 1 8 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 8 8 8 8 14 14 14 14 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 9 11 9 11 5 19 5 19 8 15 8 15 12 16 12 16 2 3 4 2 3 4 7 15 7 15 1 12 1 12 11 17 11 17 10 17 10 0.0002 -179.9997 180.0009 0.001 -0.0097 180.0088 -180.0104 0.0081 -0.0001 -179.9946 -179.9783 0.0272 0.0015 179.9966 179.9792 -0.0257 -179.8509 -59.4572 59.769 0.1705 120.5643 -120.2095 -179.9996 -0.005 0.0003 179.9949 -0.0004 179.9981 179.9996 -0.0019 -0.003 179.998 -179.9981 0.0028 -179.9983 0.0008 0.0032 -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 = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74382 1.22404 0.97450 1.00962 1.08798 0.93000 1.78696 1.79942 1.80254 0.22790 0.22705 0.22744 0.73019 0.88679 0.91984 0.58936 0.86093 0.95710 1.13094 0.86128 1.02809 0.89213 1.21991 1.31548 1.41432 0.36388 0.41834 0.49758 1.13095 0.86129 1.02781 0.89880 1.40376 1.30533 1.23826 0.48548 0.41714 0.36848 1.13095 0.86129 1.02781 0.89878 1.40370 1.30692 1.23673 0.48545 0.41830 0.36736 1.13245 0.85926 0.97386 0.84271 1.15807 1.24978 1.00138 0.25310 0.36828 0.36588 1.15917 0.83112 0.82484 0.74374 0.97812 0.97649 1.15679 0.16171 0.11583 0.48569 1.17425 0.81399 0.75333 0.41081 0.88163 0.93413 0.82794 -0.08922 -0.23809 0.23471 1.17434 0.81400 0.76308 0.26731 0.87695 0.88543 0.82646 -0.16016 -0.24907 0.18841 1.17430 0.81393 0.74851 0.59361 0.89289 0.98647 0.76041 0.04447 0.19223 0.21451 1.17434 0.81405 0.75122 0.56578 0.94456 0.92620 0.76216 0.13574 0.11286 0.22770 1.17431 0.81391 0.74444 0.67978 0.82503 0.92333 0.86483 0.03315 0.08853 0.26537 1.17435 0.81406 0.75392 0.50230 0.90981 0.94804 0.77414 -0.05185 0.13682 0.22095 1.17463 0.81376 0.82413 0.25013 0.90164 0.75674 0.72243 0.11309 0.11515 0.08134 1.17452 0.81424 0.80069 0.36667 0.95065 0.84097 0.73291 0.10794 0.11452 0.15449 0.49441 0.16807 0.51200 0.21615 0.51132 0.22689 0.48819 0.20220 0.51387 0.29454 4.7744 2.9754 -0.0025 5.6256 -79.8773 -87.4614 -88.5168 -6.7870 0.0018 0.0004 5.4079 -2.1763 -3.2316 -6.7870 0.0018 0.0004 8.5204 0.2612 0.0182 -28.7244 -34.3978 -0.0174 -24.1237 -17.5084 0.0183 0.0012 -2435.4581 -1423.2159 -150.9250 -212.7826 0.6612 -115.5897 0.1890 0.7724 0.2551 -628.2352 -468.2952 -266.0958 0.1247 0.1971 -44.7942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.53990959999987 AuxInfo=1/0/N:10,12,9,14,7,11,8,13,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:19ClFFFO1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s7s8;s7;s1s8;s10s11;s2s3s4s7;s5s6;s9;s10;s12;s6;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.800481 0.000000 6.782043 2.271021 0.000000 6.781576 2.270947 2.263484 0.000000 5.369188 6.290682 4.824454 4.829798 0.000000 3.023491 6.173470 5.317273 5.319931 2.364616 0.000000 4.611439 2.430129 2.433003 2.433028 4.281187 3.761966 0.000000 2.810010 4.877285 4.326507 4.328083 3.008496 1.413733 2.447254 0.000000 4.121544 3.723983 2.993950 2.996509 2.922709 2.488390 1.411729 1.419134 0.000000 4.105405 2.762876 3.528876 3.526484 5.368440 4.269038 1.411121 2.856267 2.465798 0.000000 1.828479 5.018409 5.000514 5.000149 4.416581 2.449059 2.782993 1.424779 2.435621 2.427665 0.000000 2.786824 4.173674 4.702894 4.700920 5.418939 3.749488 2.432073 2.476594 2.838952 1.410843 1.401645 0.000000 6.115000 1.414909 1.420741 1.420816 4.891072 4.987481 1.503677 3.808885 2.499102 2.528349 4.286523 3.815518 0.000000 4.381846 6.722634 5.496268 5.500460 1.258148 1.394619 4.454823 2.525356 3.046801 5.272409 3.781985 4.994078 5.393339 0.000000 4.975441 4.110851 2.875830 2.880850 2.184436 2.718666 2.193988 2.165676 1.092811 3.461927 3.423777 3.931699 2.722526 2.734269 0.000000 4.963782 2.394025 3.783974 3.780240 6.376646 5.361585 2.181168 3.948820 3.454081 1.092573 3.421204 2.176965 2.750138 6.347498 4.365293 0.000000 2.900070 4.818801 5.619363 5.616567 6.450552 4.614339 3.430461 3.459936 3.931985 2.181674 2.165649 1.093148 4.706366 5.929973 5.024664 2.519839 0.000000 2.453359 6.950037 6.234907 6.236931 3.235253 1.026116 4.519973 2.072754 3.373021 4.774510 2.569952 3.969443 5.850020 2.067385 3.727690 5.848273 4.649364 0.000000 4.709497 7.826993 6.584227 6.588307 2.083561 2.074065 5.529511 3.426867 4.130983 6.257319 4.510339 5.823234 6.504923 1.112890 3.843275 7.344619 6.674579 2.256262 0.000000 0.8395968 0.3856886 0.2784574 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= 153 153 153 154 154 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4851 NPrTT= 25061 LenC2= 4334 LenP2D= 14805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.40D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1196.23968887666 -1196.14277121059 0.096917666067 -1196.42520229826 -0.282431087667 -1196.42664434539 -0.001442047133 -1196.50628014330 -0.079635797905 -1196.50934721609 -0.003067072793 -1196.50967533673 -0.000328120636 -1196.50969935087 -0.000024014141 -1196.50970325497 -0.000003904102 -1196.50971616423 -0.000012909261 -1196.50971626543 -0.000000101202 -1196.50971629998 -0.000000034551 -1196.50971639468 -0.000000094699 -1196.50971640404 -0.000000009360 -1196.50971640532 -0.000000001273 -1196.50971640534 -0.000000000028 -1196.50971640536 -0.000000000017 -1196.50971641 17 1.193002731477e+03 -4.811334388229e+03 1.429150636694e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 939524096 MDV= 860533080 LenX= 860533080 LenY= 860507675 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87837458e+00 1.17059524e+00 -1.00126885e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 9 9 9 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 0.044919299 0.017347188 -0.000028659 -0.038331707 0.060615371 -0.000177295 0.003129735 -0.040479527 -0.061935588 0.003041316 -0.040126775 0.062203363 -0.050438473 -0.046309323 0.000018693 0.000928441 -0.003848776 -0.000000726 -0.008609446 0.002107226 -0.000030022 0.009167007 -0.010732579 0.000003760 -0.005461151 -0.016374811 0.000018342 -0.009646419 0.006539744 0.000008472 -0.028212021 -0.011594500 0.000019835 -0.001724783 0.006869463 0.000000465 0.032550186 0.017705052 -0.000055596 0.041467749 0.050853924 -0.000017107 0.002315330 0.007953664 -0.000016072 -0.002511483 -0.000635063 -0.000006786 0.000971464 0.000259486 -0.000001409 -0.000012378 -0.000066231 -0.000003028 0.006457334 -0.000083531 -0.000000640 0.062203363 0.023180603 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1196.53523533372 -1196.53543415296 -0.000198819241 -1196.53542453121 0.000009621748 -1196.53543891174 -0.000014380523 -1196.53548946374 -0.000050552007 -1196.53548898440 0.000000479343 -1196.53548966966 -0.000000685254 -1196.53548974702 -0.000000077362 -1196.53548975807 -0.000000011054 -1196.53548975842 -0.000000000345 -1196.53548975850 -0.000000000081 -1196.53548975850 0.000000000001 -1196.53548975850 0.000000000001 -1196.53548976 13 1.191989798115e+03 -4.773733241067e+03 1.410957927561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000777. IVT= 95376 IEndB= 95376 NGot= 939524096 MDV= 860533080 LenX= 860533080 LenY= 860507675 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= 12561 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 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 -100.745389 -24.312321 -24.304817 -24.304776 -18.773190 -14.077749 -10.159006 -10.030542 -10.005269 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0.821687 0.843554 0.864920 0.871768 0.903443 0.934843 0.951481 0.969033 0.985735 0.997799 1.037225 1.067910 1.079747 1.101116 1.107593 1.120864 1.150662 1.171231 1.224824 1.314467 1.373578 1.424398 1.623620 1.760118 1.859481 2.186003 5.837623 5.872184 5.890098 8.800166 22.188539 22.378061 22.398478 22.507738 22.551086 22.617298 22.670826 22.742899 31.449664 41.483206 52.892766 52.931650 53.057990 217.704372 137.016857 37.166648 37.166889 37.167086 29.117811 22.044451 15.964885 15.958026 15.955606 15.955926 15.953184 15.954532 15.954522 15.953101 21.398262 20.479570 20.496937 20.498082 3.297203 3.869068 3.881166 2.492535 2.084156 2.061746 2.209260 2.137588 1.701227 2.323549 1.825885 1.823233 1.807008 1.769716 2.585821 2.714799 1.464274 1.746058 1.848280 1.627590 1.298052 1.235543 3.088403 2.886750 2.283712 2.288279 1.666177 1.889273 2.903567 3.163473 3.506623 2.591917 2.007097 2.381149 1.670483 1.619465 2.333526 1.708872 1.821171 1.667761 2.714701 2.002368 2.997343 2.505663 3.963813 1.804482 1.765043 1.628429 2.533983 1.465070 1.629114 1.678894 1.365901 1.252871 2.133966 1.386047 1.285416 1.740774 2.268982 1.319889 1.762571 1.494835 1.467852 1.483122 2.042219 1.376705 1.571007 2.133475 2.096725 1.595234 2.376426 1.905155 1.571225 1.654560 2.735016 1.571125 2.039746 2.309487 3.206773 1.601845 2.780330 2.179430 2.195919 3.287383 2.483792 2.779434 2.473627 3.105607 2.636568 2.732391 2.806133 2.697723 2.670637 2.927729 3.354909 3.029675 2.696111 2.959916 2.895390 3.341957 2.892516 2.974007 3.470695 2.986480 3.121634 3.078781 3.066868 2.800769 3.431068 3.231780 3.006848 2.993983 3.437292 3.394540 3.118453 3.031663 3.192953 3.645163 4.840250 6.304110 6.351802 6.464347 16.516333 16.579022 16.513591 34.873671 57.407168 57.394600 57.394728 57.407808 57.406455 57.394745 57.398962 57.384586 80.073282 105.849333 135.443338 135.437154 135.431912 561.961064 1.191989798115D+03 PT552.500S 2018-01-17T16:06:16.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F F F O N C C C C C C C C H H H H H 0.014538 -0.141966 -0.137312 -0.137292 -0.204774 -0.433488 0.296508 0.613251 -0.421323 -0.414612 -0.412693 -0.182534 0.246953 -0.057605 0.337519 0.271843 0.261784 0.309616 0.191587 0.00000 -14.07775 -10.15901 -10.03054 -10.00527 -10.00374 -9.96482 -9.95445 -9.95020 -9.94759 -9.22431 -7.04988 -7.03643 -7.03610 -1.19193 -1.11818 -1.11119 -0.98310 -0.90534 -0.83933 -0.80737 -0.73497 -0.72635 -0.65069 -0.63210 -0.59038 -0.56942 -0.54600 -0.51895 -0.51841 -0.50105 -0.46908 -0.46263 -0.44925 -0.42375 -0.41864 -0.39384 -0.39277 -0.38568 -0.38301 -0.37697 -0.36910 -0.36288 -0.36210 -0.34673 -0.34438 -0.32561 -0.31235 -0.30853 -0.26254 -0.23599 -0.23579 -0.09536 -0.08819 -0.05528 -0.04077 0.02327 0.03622 0.03836 0.04572 0.08261 0.09704 0.10024 0.13045 0.13211 0.15298 0.15929 0.18542 0.19197 0.21316 0.22658 0.23381 0.24035 0.25216 0.26690 0.27596 0.28670 0.29044 0.31061 0.32097 0.32932 0.33197 0.34901 0.35830 0.36731 0.37695 0.37737 0.40323 0.40884 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -100.74539 -24.31232 -24.30482 -24.30478 -18.77319 -14.07775 -10.15901 -10.03054 -10.00527 -10.00374 -9.96482 -9.95445 -9.95020 -9.94759 -9.22431 -7.04988 -7.03643 -7.03610 -1.19193 -1.11818 -1.11119 -0.98310 -0.90534 -0.83933 -0.80737 -0.73497 -0.72635 -0.65069 -0.63210 -0.59038 -0.56942 -0.54600 -0.51895 -0.51841 -0.50105 -0.46908 -0.46263 -0.44925 -0.42375 -0.41864 -0.39384 -0.39277 -0.38568 -0.38301 -0.37697 -0.36910 -0.36288 -0.36210 -0.34673 -0.34438 -0.32561 -0.31235 -0.30853 -0.26254 -0.23599 -0.23579 -0.09536 -0.08819 -0.05528 -0.04077 0.02327 0.03622 0.03836 0.04572 0.08261 0.09704 0.10024 0.13045 0.13211 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0.00425 0.00013 -0.66527 1.43853 -0.00029 0.15151 -0.36153 0.45759 0.59499 -0.00117 -0.12024 0.64652 -0.81837 0.01211 0.11158 -0.23381 0.00011 -0.71765 1.65282 -0.14218 0.35765 0.00684 -1.21287 0.42552 -0.00247 -0.30726 0.14015 0.48518 0.09418 -2.70508 0.01114 -0.36547 0.51349 1.06778 0.44002 0.87064 -0.37287 0.08432 -0.20629 -0.27858 -1.55986 -0.00149 -0.03557 -0.14568 0.00001 0.02870 -0.01101 -0.08000 -0.09743 -0.09178 -0.04948 -0.02469 -0.02379 0.03422 0.04393 -0.03785 -0.03036 -0.10716 -0.00003 -0.00117 0.00653 -0.01568 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 0.74384 1.22401 0.97485 1.00992 1.08935 0.93448 1.78522 1.79940 1.80271 0.22856 0.22740 0.22771 0.70123 0.88199 0.91864 0.62037 0.89126 0.97446 1.13102 0.86124 1.03078 0.90989 1.24318 1.26114 1.40679 0.40027 0.41871 0.50299 1.13104 0.86123 1.03122 0.91511 1.40674 1.29454 1.20417 0.49544 0.43371 0.38728 1.13104 0.86123 1.03123 0.91509 1.40666 1.29635 1.20240 0.49542 0.43477 0.38630 1.13255 0.85918 0.97728 0.86511 1.16279 1.20592 0.99996 0.29732 0.35856 0.37738 1.15915 0.83112 0.82711 0.72905 0.98442 0.98490 1.15308 0.16133 0.10222 0.47416 1.17428 0.81403 0.75543 0.40779 0.87560 0.92977 0.82661 -0.13316 -0.22647 0.23933 1.17435 0.81403 0.76414 0.27780 0.87773 0.88282 0.82344 -0.15488 -0.26798 0.19173 1.17432 0.81395 0.75057 0.59030 0.88518 0.98390 0.75902 0.05119 0.19748 0.21186 1.17437 0.81407 0.75205 0.57583 0.94024 0.91952 0.75813 0.13531 0.10279 0.22767 1.17446 0.81391 0.74135 0.72534 0.78032 0.90784 0.85450 0.04114 0.05810 0.26268 1.17437 0.81408 0.75505 0.51646 0.90149 0.95062 0.76917 -0.04478 0.13475 0.22241 1.17489 0.81368 0.81433 0.36412 0.87140 0.71935 0.69131 0.10832 0.10567 0.07859 1.17456 0.81429 0.79810 0.37220 0.94524 0.83292 0.72583 0.11284 0.11551 0.16619 0.49844 0.16215 0.50976 0.21422 0.50971 0.22476 0.48608 0.19723 0.51047 0.30542 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F F F O N C C C C C C C C H H H H H -0.035418 -0.166030 -0.160484 -0.160498 -0.236039 -0.406534 0.336783 0.616811 -0.417770 -0.399974 -0.359636 -0.193627 0.258347 -0.057681 0.339404 0.276028 0.265527 0.316689 0.184103 0.00000 1.73856661e+00 1.37795475e+00 -1.74707786e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4190 3.5024 -0.0044 5.6387 -80.9338 -89.9384 -89.0622 -5.9687 0.0013 0.0039 5.7110 -3.2936 -2.4174 -5.9687 0.0013 0.0039 5.5259 12.6656 -0.0002 -36.0228 -32.7857 -0.0340 -24.6764 -16.7518 0.0034 0.0048 -2521.0081 -1479.1008 -160.9745 -203.7786 0.6559 -85.3693 0.2094 0.7794 0.2466 -663.1056 -486.7757 -272.9717 0.1282 0.1895 -42.1360 0 -1196.5354898 4.513E-9 3.006E-4 4.2459552,-2.4486956,-1.7972596,-4.4375615,0.0009844,0.0029147 C01 [X(C8H5Cl1F3N1O1)] 1.7385666 1.3779547 -0.0017471 @ 0.000271747 0.000168671 -0.000000432 0.000409349 -0.000807474 0.000002146 0.000019728 0.000350936 0.000562360 0.000019982 0.000345871 -0.000559614 0.000373902 0.000250969 -0.000013704 0.000376580 0.000128551 -0.000008444 0.000194665 -0.000130440 0.000000004 0.000451544 -0.000015317 -0.000000441 -0.000143354 0.000104541 -0.000001283 0.000054810 0.000019384 0.000001069 -0.000601892 -0.000527943 0.000000718 0.000349567 0.000454250 -0.000000111 -0.001101564 -0.000070910 -0.000004520 -0.000438205 -0.000487568 0.000035608 -0.000033615 0.000099104 0.000000628 0.000029183 -0.000054567 -0.000000041 -0.000015829 -0.000072045 -0.000000113 -0.000077978 0.000169240 -0.000002214 -0.000138622 0.000074747 -0.000011618 218.53990959999987 AuxInfo=1/0/N:10,12,9,14,7,11,8,13,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:19ClFFFO1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s7s8;s7;s1s8;s10s11;s2s3s4s7;s5s6;s9;s10;s12;s6;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000242309 EM64L-G09RevD.01 17-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5ClF3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.53990959999987 0 1 AuxInfo=1/0/N:10,12,9,14,7,11,8,13,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:19ClFFFO1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s7s8;s7;s1s8;s10s11;s2s3s4s7;s5s6;s9;s10;s12;s6;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6907.inp" -scrdir="/scratch/" chk=000242309-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 000242309 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 19 19 19 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 3 1 1 1 0 2 0 0 0 0 0 0 0 0 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 (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| 0.001079 0.000307 0.127369 0.032414 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.829090e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 974.2500409964 158 368 158 56 56 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.53990959999987 AuxInfo=1/0/N:10,12,9,14,7,11,8,13,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:19ClFFFO1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s7s8;s7;s1s8;s10s11;s2s3s4s7;s5s6;s9;s10;s12;s6;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.800481 0.000000 6.782043 2.271022 0.000000 6.781576 2.270946 2.263484 0.000000 5.369188 6.290682 4.824454 4.829798 0.000000 3.023491 6.173470 5.317273 5.319931 2.364616 0.000000 4.611439 2.430129 2.433003 2.433028 4.281187 3.761966 0.000000 2.810010 4.877284 4.326507 4.328082 3.008496 1.413733 2.447254 0.000000 4.121544 3.723982 2.993950 2.996508 2.922709 2.488390 1.411729 1.419134 0.000000 4.105406 2.762875 3.528877 3.526483 5.368440 4.269039 1.411122 2.856267 2.465798 0.000000 1.828479 5.018409 5.000514 5.000149 4.416581 2.449059 2.782994 1.424780 2.435621 2.427665 0.000000 2.786824 4.173674 4.702895 4.700919 5.418939 3.749487 2.432073 2.476594 2.838952 1.410843 1.401644 0.000000 6.115000 1.414909 1.420742 1.420816 4.891071 4.987481 1.503677 3.808884 2.499101 2.528349 4.286523 3.815517 0.000000 4.381846 6.722633 5.496268 5.500459 1.258147 1.394619 4.454823 2.525356 3.046801 5.272409 3.781985 4.994077 5.393339 0.000000 4.975441 4.110851 2.875830 2.880849 2.184436 2.718666 2.193988 2.165676 1.092811 3.461927 3.423778 3.931699 2.722525 2.734269 0.000000 4.963783 2.394025 3.783974 3.780240 6.376646 5.361585 2.181168 3.948819 3.454081 1.092572 3.421204 2.176965 2.750138 6.347498 4.365293 0.000000 2.900071 4.818801 5.619363 5.616566 6.450552 4.614339 3.430461 3.459936 3.931984 2.181674 2.165649 1.093148 4.706365 5.929972 5.024664 2.519839 0.000000 2.453359 6.950036 6.234907 6.236930 3.235252 1.026115 4.519973 2.072754 3.373021 4.774510 2.569952 3.969443 5.850019 2.067384 3.727689 5.848273 4.649364 0.000000 4.709496 7.826993 6.584227 6.588306 2.083561 2.074065 5.529511 3.426866 4.130983 6.257319 4.510338 5.823233 6.504922 1.112890 3.843275 7.344618 6.674579 2.256262 0.000000 C8H5ClF3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.53990959999987 AuxInfo=1/0/N:10,12,9,14,7,11,8,13,1,2,3,4,6,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:19ClFFFO1NC3C3C3C3C3C3CC3HHHHH/rB:;;;;;;s6;s7s8;s7;s1s8;s10s11;s2s3s4s7;s5s6;s9;s10;s12;s6;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.8395969 0.3856886 0.2784574 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= 4851 NPrTT= 25061 LenC2= 4334 LenP2D= 14805. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 5.40D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 153 153 153 153 153 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1196.25929364939 -1195.46750420655 0.791789442836 -1196.07148541701 -0.603981210463 -1196.48543185739 -0.413946440380 -1196.51945849067 -0.034026633281 -1196.53094750033 -0.011489009658 -1196.53496476603 -0.004017265697 -1196.53544090620 -0.000476140173 -1196.53552375491 -0.000082848709 -1196.53552806934 -0.000004314428 -1196.53552930905 -0.000001239715 -1196.53553422260 -0.000004913550 -1196.53553433656 -0.000000113952 -1196.53553426663 0.000000069922 -1196.53553446723 -0.000000200590 -1196.53553447475 -0.000000007521 -1196.53553447543 -0.000000000688 -1196.53553447548 -0.000000000043 -1196.53553447548 -0.000000000007 -1196.53553448 19 1.191989452309e+03 -4.773732745852e+03 1.410957718071e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001033. IVT= 95632 IEndB= 95632 NGot= 939524096 MDV= 860532824 LenX= 860532824 LenY= 860507419 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= 12561 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80911332. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.52D-15 1.67D-09 XBig12= 3.20D+02 1.32D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.52D-15 1.67D-09 XBig12= 7.92D+01 2.40D+00. 57 vectors produced by pass 2 Test12= 9.52D-15 1.67D-09 XBig12= 5.32D-01 1.18D-01. 57 vectors produced by pass 3 Test12= 9.52D-15 1.67D-09 XBig12= 6.61D-04 3.59D-03. 55 vectors produced by pass 4 Test12= 9.52D-15 1.67D-09 XBig12= 2.14D-07 6.13D-05. 14 vectors produced by pass 5 Test12= 9.52D-15 1.67D-09 XBig12= 1.53D-11 4.22D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.67D-09 XBig12= 3.62D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 300 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.161 -3.448 134.326 -0.003 0.002 48.098 271.059 7.664 274.658 -0.010 0.003 74.759 (Enter /mnt/data/applications/G09/g09/l716.exe) PT728.700S 2018-01-17T16:09:31.000+01:00 -100.74538 -24.31232 -24.30481 -24.30477 -18.77320 -14.07775 -10.15900 -10.03055 -10.00527 -10.00375 -9.96484 -9.95447 -9.95022 -9.94760 -9.22431 -7.04988 -7.03642 -7.03609 -1.19193 -1.11818 -1.11119 -0.98311 -0.90535 -0.83934 -0.80738 -0.73497 -0.72635 -0.65069 -0.63211 -0.59038 -0.56942 -0.54600 -0.51895 -0.51840 -0.50106 -0.46908 -0.46263 -0.44926 -0.42375 -0.41865 -0.39383 -0.39276 -0.38568 -0.38301 -0.37697 -0.36911 -0.36288 -0.36210 -0.34673 -0.34437 -0.32562 -0.31234 -0.30854 -0.26254 -0.23599 -0.23579 -0.09536 -0.08819 -0.05529 -0.04077 0.02327 0.03622 0.03836 0.04572 0.08260 0.09701 0.10025 0.13045 0.13212 0.15297 0.15926 0.18542 0.19191 0.21311 0.22645 0.23381 0.24034 0.25209 0.26691 0.27594 0.28669 0.29044 0.31060 0.32098 0.32931 0.33192 0.34896 0.35833 0.36729 0.37675 0.37738 0.40321 0.40882 0.42678 0.42848 0.46720 0.47092 0.47284 0.50535 0.52345 0.54056 0.57871 0.60474 0.61673 0.65216 0.66491 0.66680 0.68427 0.71206 0.71343 0.74068 0.75769 0.76824 0.80802 0.82172 0.84357 0.86493 0.87176 0.90346 0.93485 0.95147 0.96902 0.98569 0.99782 1.03723 1.06788 1.07974 1.10111 1.10759 1.12082 1.15067 1.17121 1.22481 1.31445 1.37355 1.42441 1.62363 1.76015 1.85949 2.18603 5.83758 5.87215 5.89014 8.80016 22.18853 22.37806 22.39848 22.50773 22.55107 22.61728 22.67081 22.74288 31.44966 41.48319 52.89277 52.93165 53.05799 217.70438 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl F F F O N C C C C C C C C H H H H H -0.035457 -0.166033 -0.160486 -0.160499 -0.235989 -0.406377 0.336452 0.616653 -0.417760 -0.399852 -0.359540 -0.193521 0.258443 -0.057851 0.339449 0.276034 0.265531 0.316669 0.184136 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 F F F O N C C C C C C C C -0.035457 -0.166033 -0.160486 -0.160499 -0.235989 -0.089708 0.336452 0.616653 -0.078311 -0.123818 -0.359540 0.072010 0.258443 0.126285 0.00000 -1.93735005e+00 -1.08107131e+00 -4.10744726e-04 1.42160514e+02 -3.44827335e+00 1.34326125e+02 -2.53735327e-03 1.66787210e-03 4.80976694e+01 -7.0576 -0.0022 0.0005 0.0011 1.8802 7.7928 11.1102 70.7258 80.3912 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 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 -5.8176 70.7148 80.3886 113.5927 149.2200 182.8709 216.8136 226.3754 266.8384 326.7939 342.9016 361.0047 403.6389 444.1242 457.8960 492.4918 517.6587 538.9733 629.8214 638.8998 689.2145 696.4820 733.8463 800.0434 823.2039 875.8766 939.4911 955.2287 959.8207 992.9340 1006.3226 1018.6019 1054.9627 1110.5816 1159.3219 1234.1618 1256.8665 1309.4812 1370.5552 1385.5138 1431.4158 1444.7559 1519.8577 1596.4716 1609.6727 1639.3650 2953.6192 3169.8328 3175.9440 3189.3296 3480.2947 15.6282 7.4566 9.7015 11.4640 3.9497 11.9106 5.8017 13.8626 18.2062 12.7935 4.9230 4.4197 7.7560 4.7523 9.2987 5.2732 8.0138 8.4385 12.5590 4.5813 7.6892 1.3219 3.2767 7.4113 1.3430 7.1281 1.4883 1.4544 1.4507 9.3968 7.7106 6.6866 4.3155 2.4932 1.3911 2.1747 1.6712 2.2470 1.9102 2.5516 4.0954 2.3739 2.3465 6.1475 6.8403 4.8033 1.0876 1.0895 1.0939 1.0973 1.0769 0.0003 0.0220 0.0369 0.0872 0.0518 0.2347 0.1607 0.4186 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