Gaussian 09 GINC-KIMIK2029 CBGUSER 000229304 EM64L-G09RevD.01 5-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 215.5721999999999 0 1 AuxInfo=1/0/N:12,13,8,9,14,11,15,6,10,7,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s3s5;s7;s8;s9;s10s11;s1s12s13;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16236.inp" -scrdir="/scratch/" chk=000229304.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 000229304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 7 10 5 6 7 10 16 8 9 11 12 17 13 18 14 14 19 15 20 15 21 22 1.7218 1.2146 1.2167 1.4049 1.4521 1.4274 1.4125 1.03 1.4075 1.4064 1.4835 1.3949 1.0942 1.3958 1.0906 1.4803 1.3361 1.0962 1.3982 1.0918 1.3976 1.0913 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 6 4 4 10 4 4 8 2 2 4 6 6 12 6 6 13 3 3 5 7 7 14 8 8 15 9 9 15 10 10 11 1 1 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 10 16 16 8 9 9 4 11 11 12 17 17 13 18 18 5 14 14 14 19 19 15 20 20 15 21 21 11 22 22 12 13 13 115.7976 120.6321 122.3182 122.9871 115.7281 119.5741 118.1936 120.7592 121.0471 118.9882 124.8927 116.0879 119.3511 120.3344 120.296 119.3795 121.0772 119.5309 116.9639 126.9382 116.0798 122.6375 113.9909 123.3688 119.1569 120.3009 120.5421 119.1229 120.3595 120.5155 121.255 114.9926 123.7477 119.0604 119.0105 121.9286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 6 7 7 5 5 7 7 5 5 6 6 4 4 16 16 4 4 9 9 4 4 8 8 2 2 4 4 6 6 17 17 6 6 18 18 3 3 5 5 7 7 19 19 8 8 20 20 9 9 21 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 16 10 16 8 9 8 9 2 11 2 11 3 14 3 14 12 17 12 17 13 18 13 18 14 19 14 19 15 20 15 20 15 21 15 21 11 22 11 22 10 22 10 22 1 13 1 13 1 12 1 12 -173.6114 21.3872 -6.103 -171.1044 -142.4764 37.5193 50.246 -129.7583 -179.4009 2.528 -12.7235 169.2054 -174.6342 6.8029 -10.1833 171.2538 179.2163 -2.3472 -0.7795 177.6571 -178.689 2.5961 1.3066 -177.4083 -178.2143 2.3766 -0.2714 -179.6805 -0.298 179.6093 -178.7351 1.1722 -0.7417 179.7916 177.9933 -1.4733 177.2218 -2.0195 -4.3808 176.3779 1.2895 -179.5376 -179.3569 -0.184 -179.4043 0.8638 0.6886 -179.0433 179.9312 -0.3368 -0.603 179.129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30225 LenC2= 5260 LenP2D= 17993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.46D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00520 0.01112 0.01226 0.01276 0.01324 0.01454 0.01852 0.01920 0.01932 0.02048 0.02087 0.02094 0.02121 0.02127 0.02133 0.02139 0.02155 0.02370 0.04193 0.14577 0.15619 0.15958 0.15997 0.16005 0.16031 0.16106 0.18779 0.21501 0.22042 0.23225 0.23499 0.23916 0.24908 0.25001 0.25104 0.25864 0.28567 0.33141 0.33750 0.34101 0.34132 0.34290 0.34610 0.34675 0.34745 0.35257 0.38402 0.40987 0.41686 0.42197 0.42905 0.43265 0.44765 0.45017 0.46054 0.47732 0.47982 0.57395 0.84357 0.96822 RFO step: Lambda=-9.35288149D-08. 1 2 0.00119705 0.00000061 0.00000048 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 3.43719 2.39807 2.39699 2.68378 2.71950 2.68821 2.64996 1.93585 2.68180 2.68444 2.79118 2.66347 2.06040 2.66478 2.06926 2.78595 2.58371 2.06754 2.66209 2.06619 2.66041 2.06615 2.06661 2.01683 2.09276 2.16873 2.19882 2.01238 2.05655 2.10398 2.08507 2.09406 2.12673 2.15020 2.00579 2.08977 2.09645 2.09679 2.09812 2.10827 2.07585 2.09687 2.19727 1.98870 2.16133 1.99108 2.13068 2.08640 2.09502 2.10175 2.07724 2.10057 2.10521 2.11643 2.02731 2.13887 2.08269 2.07988 2.12060 -2.99888 0.33576 0.04132 -2.90722 -2.57871 0.55022 0.66924 -2.48502 3.11442 -0.05886 -0.13787 2.97203 -3.09487 0.01976 -0.15070 2.96393 3.11974 -0.04191 -0.00912 3.11242 -3.11025 0.07848 0.01875 -3.07571 3.12828 0.00169 0.01885 -3.10773 -0.00673 3.14118 -3.12826 0.01965 -0.01225 -3.13474 3.08308 -0.03940 3.05215 -0.05381 -0.06066 3.11657 0.04309 -3.13645 -3.11467 -0.01102 -3.13374 0.01339 0.00150 -3.13456 -3.13990 -0.00383 -0.01747 3.11860 -0.00003 0.00015 0.00009 -0.00003 -0.00008 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -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 -0.00009 -0.00006 -0.00006 0.00001 0.00002 0.00001 0.00005 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00001 0.00005 -0.00001 0.00003 -0.00001 0.00004 -0.00006 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00001 -0.00009 -0.00004 -0.00013 -0.00007 -0.00012 -0.00002 -0.00007 -0.00017 0.00011 -0.00022 0.00006 -0.00001 -0.00006 0.00010 0.00004 0.00001 -0.00009 0.00006 -0.00004 0.00003 -0.00002 -0.00002 -0.00007 0.00018 0.00018 -0.00010 -0.00011 -0.00006 -0.00004 0.00004 0.00006 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00001 0.00007 0.00004 0.00001 0.00004 0.00001 0.00004 0.00006 0.00003 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00007 0.00021 0.00011 -0.00007 -0.00024 -0.00001 -0.00002 0.00002 0.00007 0.00006 -0.00003 -0.00005 -0.00002 -0.00005 0.00002 0.00003 0.00005 0.00000 0.00004 0.00005 0.00008 0.00004 0.00000 0.00005 -0.00008 0.00005 0.00017 -0.00009 -0.00007 0.00013 0.00001 -0.00014 0.00012 -0.00005 -0.00004 0.00004 0.00001 -0.00006 0.00004 0.00004 -0.00008 0.00005 0.00010 -0.00011 0.00008 -0.00006 -0.00003 0.00016 -0.00011 -0.00006 0.00016 -0.00011 -0.00005 -0.00006 0.00014 -0.00009 0.00012 0.00014 -0.00027 0.00006 0.00006 0.00026 0.00027 -0.00142 -0.00133 -0.00162 -0.00154 -0.00097 -0.00029 -0.00075 -0.00006 -0.00109 0.00020 -0.00110 0.00019 0.00010 0.00012 0.00001 0.00004 -0.00003 -0.00010 0.00005 -0.00002 0.00055 0.00083 -0.00015 0.00013 -0.00006 0.00000 -0.00008 -0.00003 -0.00008 -0.00001 -0.00001 0.00006 0.00074 0.00103 -0.00063 -0.00035 0.00063 0.00034 0.00033 0.00004 0.00000 0.00003 -0.00006 -0.00002 0.00007 0.00004 0.00000 -0.00003 -0.00015 0.00015 0.00005 -0.00006 -0.00022 0.00001 0.00003 0.00002 0.00007 0.00004 0.00001 -0.00004 -0.00001 -0.00004 0.00002 0.00005 0.00003 0.00000 0.00005 0.00004 0.00008 0.00003 0.00000 -0.00001 -0.00007 0.00010 0.00016 -0.00006 -0.00008 0.00017 -0.00005 -0.00012 0.00014 -0.00007 -0.00005 0.00003 0.00000 -0.00004 0.00003 0.00004 -0.00007 0.00005 0.00009 -0.00011 0.00009 -0.00010 0.00001 0.00017 -0.00011 -0.00005 0.00016 -0.00011 -0.00005 -0.00006 0.00010 -0.00005 0.00013 0.00014 -0.00027 0.00006 -0.00003 0.00022 0.00014 -0.00148 -0.00145 -0.00165 -0.00161 -0.00114 -0.00018 -0.00097 -0.00001 -0.00109 0.00014 -0.00100 0.00023 0.00011 0.00003 0.00007 -0.00001 0.00000 -0.00012 0.00003 -0.00009 0.00073 0.00100 -0.00025 0.00002 -0.00012 -0.00004 -0.00004 0.00003 -0.00009 -0.00004 0.00003 0.00008 0.00076 0.00101 -0.00056 -0.00030 0.00064 0.00037 0.00035 0.00008 0.00006 0.00006 -0.00002 -0.00001 0.00004 0.00004 0.00000 -0.00001 3.43703 2.39821 2.39704 2.68372 2.71927 2.68822 2.64999 1.93586 2.68187 2.68448 2.79119 2.66343 2.06039 2.66474 2.06927 2.78600 2.58374 2.06755 2.66214 2.06623 2.66050 2.06618 2.06661 2.01681 2.09269 2.16883 2.19898 2.01232 2.05647 2.10415 2.08503 2.09394 2.12687 2.15013 2.00575 2.08980 2.09645 2.09676 2.09816 2.10831 2.07578 2.09692 2.19736 1.98858 2.16142 1.99098 2.13068 2.08657 2.09491 2.10169 2.07740 2.10046 2.10516 2.11637 2.02741 2.13882 2.08282 2.08002 2.12033 -2.99882 0.33574 0.04155 -2.90708 -2.58019 0.54877 0.66759 -2.48663 3.11329 -0.05903 -0.13884 2.97203 -3.09597 0.01990 -0.15170 2.96416 3.11985 -0.04188 -0.00905 3.11241 -3.11025 0.07835 0.01878 -3.07580 3.12901 0.00270 0.01861 -3.10771 -0.00685 3.14114 -3.12831 0.01969 -0.01234 -3.13478 3.08311 -0.03933 3.05291 -0.05280 -0.06121 3.11627 0.04373 -3.13608 -3.11433 -0.01095 -3.13368 0.01345 0.00148 -3.13457 -3.13986 -0.00379 -0.01747 3.11859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000022 0.005364 0.001197 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.604388e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 15 7 10 5 6 7 10 16 8 9 11 12 17 13 18 14 14 19 15 20 15 21 22 1.8189 1.269 1.2684 1.4202 1.4391 1.4225 1.4023 1.0244 1.4191 1.4205 1.477 1.4095 1.0903 1.4101 1.095 1.4743 1.3672 1.0941 1.4087 1.0934 1.4078 1.0934 1.0936 -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|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 6 4 4 10 4 4 8 2 2 4 6 6 12 6 6 13 3 3 5 7 7 14 8 8 15 9 9 15 10 10 11 1 1 12 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 10 16 16 8 9 9 4 11 11 12 17 17 13 18 18 5 14 14 14 19 19 15 20 20 15 21 21 11 22 22 12 13 13 115.5556 119.9062 124.2593 125.9828 115.3012 117.8318 120.5492 119.4658 119.981 121.8529 123.1972 114.9235 119.735 120.1176 120.1374 120.2134 120.7951 118.9375 120.1418 125.894 113.9439 123.835 114.0805 122.0788 119.5419 120.0359 120.4212 119.0173 120.3537 120.6198 121.2622 116.1566 122.5481 119.3293 119.1686 121.5013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 6 7 7 5 5 7 7 5 5 6 6 4 4 16 16 4 4 9 9 4 4 8 8 2 2 4 4 6 6 17 17 6 6 18 18 3 3 5 5 7 7 19 19 8 8 20 20 9 9 21 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 10 16 10 16 8 9 8 9 2 11 2 11 3 14 3 14 12 17 12 17 13 18 13 18 14 19 14 19 15 20 15 20 15 21 15 21 11 22 11 22 10 22 10 22 1 13 1 13 1 12 1 -171.8233 19.2379 2.3677 -166.5712 -147.7491 31.525 38.3445 -142.3813 178.4434 -3.3722 -7.8996 170.2848 -177.3231 1.132 -8.6346 169.8205 178.7481 -2.4011 -0.5223 178.3284 -178.204 4.4964 1.0744 -176.2252 179.2373 0.0971 1.0803 -178.06 -0.3857 179.9766 -179.2363 1.1261 -0.7021 -179.6072 176.6474 -2.2577 174.8754 -3.0831 -3.4754 178.5662 2.4687 -179.7053 -178.4577 -0.6317 -179.5502 0.767 0.0861 -179.5968 -179.903 -0.2196 -1.0009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.5721999999999 AuxInfo=1/0/N:12,13,8,9,14,11,15,6,10,7,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s3s5;s7;s8;s9;s10s11;s1s12s13;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.541121 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-0.02914 0.00449 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74381 1.22405 0.97434 1.00998 1.08816 0.92430 1.78321 1.80316 1.80261 0.22822 0.22701 0.22737 0.68262 0.93186 0.92132 0.51745 0.94741 0.95646 1.13242 0.85924 0.96981 0.84289 1.24456 1.11927 1.05352 0.36069 0.26861 0.36919 1.13243 0.85925 0.97049 0.83816 1.26245 1.09944 1.05079 0.40860 0.24630 0.36379 1.15924 0.83093 0.82495 0.76159 0.94915 0.91665 1.18339 0.11332 0.06424 0.41354 1.15924 0.83102 0.83466 0.73611 0.96792 0.92072 1.18605 0.13556 0.15867 0.43798 1.17434 0.81411 0.76116 0.32392 0.79012 0.93320 0.86697 -0.14587 -0.05567 0.07413 1.17443 0.81409 0.79309 0.20950 0.91686 0.83537 0.78642 0.04313 0.10456 0.15448 1.17437 0.81403 0.75770 0.53692 0.92493 0.90357 0.79416 0.03757 0.17109 0.21042 1.17433 0.81408 0.75154 0.53217 0.93232 0.89472 0.81128 0.09941 0.17381 0.19651 1.17444 0.81411 0.79379 0.20270 0.83212 0.91144 0.79088 0.03855 0.10396 0.15850 1.17441 0.81402 0.76181 0.53034 0.89769 0.96050 0.75711 0.04924 0.07525 0.21937 1.17435 0.81405 0.75318 0.51909 0.93320 0.88526 0.81251 0.04609 0.08348 0.17480 1.17435 0.81408 0.75255 0.51283 0.91781 0.89396 0.81932 -0.01558 0.12716 0.18539 1.17441 0.81405 0.76375 0.52318 0.96184 0.90212 0.75349 0.15616 -0.01084 0.20657 1.17438 0.81398 0.75565 0.61330 0.79991 0.92918 0.86980 -0.06260 0.08491 0.19104 0.48069 0.17191 0.50801 0.20849 0.51414 0.21355 0.50640 0.22901 0.51180 0.22660 0.51220 0.22658 0.50682 0.22796 -0.3221 0.0687 0.1025 0.3449 -96.8347 -99.6091 -92.2892 -11.6876 -4.1120 -6.1859 -0.5904 -3.3648 3.9551 -11.6876 -4.1120 -6.1859 143.5998 -3.3636 -2.5463 -1.1166 -66.6248 -15.7447 33.0761 -2.9866 -1.4299 5.1919 -4857.1312 -932.4545 -197.4409 -136.4396 -103.0371 -28.1187 -38.7729 -25.5913 -6.0863 -998.6532 -843.7685 -165.3784 -47.1954 -29.3107 14.3483 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.5721999999999 AuxInfo=1/0/N:12,13,8,9,14,11,15,6,10,7,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s3s5;s7;s8;s9;s10s11;s1s12s13;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.811619 0.000000 8.880755 5.488789 0.000000 6.065534 2.353584 3.646957 0.000000 6.780761 3.629364 2.315537 1.420197 0.000000 4.626807 2.908695 4.725312 1.439095 2.418944 0.000000 6.984263 1.269003 4.220282 1.422542 2.460720 2.529721 0.000000 4.107866 2.878329 5.972297 2.482153 3.670674 1.419149 3.064457 0.000000 4.102507 4.206170 4.884851 2.469848 2.834626 1.420546 3.721749 2.459013 0.000000 8.176468 4.224385 1.268433 2.514685 1.402301 3.754657 2.955405 4.943688 4.176095 0.000000 8.378051 2.417536 3.658429 2.444608 2.756226 3.808035 1.477029 4.511498 4.814373 2.476870 0.000000 2.793380 4.158228 7.095013 3.766609 4.811132 2.446367 4.444050 1.409450 2.828116 6.161026 5.896104 0.000000 2.790406 5.172813 6.208509 3.763180 4.210885 2.454083 4.925434 2.839440 1.410140 5.566278 6.135273 2.457440 0.000000 8.876420 3.665015 2.444401 2.842069 2.412041 4.266502 2.509947 5.243612 4.996857 1.474263 1.367240 6.587609 6.396254 0.000000 1.818881 5.135347 7.179082 4.246738 5.009946 2.807935 5.197036 2.434951 2.428262 6.403891 6.571720 1.408716 1.407830 7.061415 0.000000 6.387389 4.414015 2.529199 2.076032 1.024406 2.533238 3.345259 3.791108 2.555204 2.087395 3.767796 4.722226 3.803253 3.344222 4.709834 0.000000 4.965579 2.328826 6.235741 2.714298 4.017416 2.180735 2.816565 1.090319 3.447472 5.121060 4.238215 2.172204 3.929641 5.158606 3.425264 4.320055 0.000000 4.953706 4.700211 4.263037 2.708469 2.575537 2.193108 3.985419 3.455594 1.095003 3.738803 4.799964 3.921961 2.163741 4.717581 3.415970 2.219738 4.359287 0.000000 9.125277 2.619006 4.587944 3.406298 3.849147 4.674271 2.167346 5.182162 5.754080 3.485057 1.094097 6.558177 7.023484 2.157610 7.349189 4.859231 4.738179 5.794832 0.000000 2.924821 4.633900 8.058017 4.652161 5.772684 3.438927 5.135301 2.173652 3.921466 7.088196 6.603214 1.093380 3.445621 7.408427 2.177106 5.720502 2.504225 5.015134 7.155810 0.000000 2.923845 6.177085 6.638959 4.645067 4.872487 3.447096 5.856758 3.932706 2.177653 6.155681 6.973799 3.447021 1.093358 7.102598 2.178401 4.345850 5.022835 2.492802 7.893267 4.346695 0.000000 9.958383 4.575358 2.700949 3.935206 3.391076 5.356536 3.512036 6.329743 6.034282 2.188805 2.161986 7.679651 7.441036 1.093602 8.145778 4.241897 6.201045 5.667409 2.536689 8.489853 8.102094 0.000000 1.3505773 0.2520484 0.2166958 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= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30225 LenC2= 5246 LenP2D= 17902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.93D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1103.93804377146 -1103.92349350380 0.014550267659 -1104.15270626854 -0.229212764736 -1102.81183575656 1.340870511985 -1104.21201279046 -1.400177033905 -1104.23684659174 -0.024833801278 -1104.31213166211 -0.075285070375 -1104.33315953562 -0.021027873508 -1104.33501089197 -0.001851356345 -1104.33532177336 -0.000310881398 -1104.33533828434 -0.000016510979 -1104.33533994322 -0.000001658882 -1104.33537257155 -0.000032628328 -1104.33537246299 0.000000108562 -1104.33537236079 0.000000102201 -1104.33537272343 -0.000000362643 -1104.33537279162 -0.000000068191 -1104.33537279234 -0.000000000716 -1104.33537279243 -0.000000000094 -1104.33537279244 -0.000000000009 -1104.33537279243 0.000000000008 -1104.33537279 21 1.100846096977e+03 -4.600236541528e+03 1.393176859364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26712507e-01 2.70316199e-02 4.03254673e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.046093240 0.004432844 -0.001302244 -0.034630892 -0.069124502 -0.014690820 0.043320589 0.062998089 0.016471219 -0.009287199 0.002690187 -0.005456187 0.005204589 -0.006877264 -0.001413345 0.018919868 -0.007876480 0.003567851 0.028344037 0.053703866 0.015758479 0.004464342 -0.007914453 0.003990401 0.007871422 0.004556674 -0.001211346 -0.037710708 -0.040338054 -0.013499704 -0.017587088 -0.024020727 -0.005532965 -0.001502455 -0.006501705 0.003294880 -0.001656126 0.006667381 -0.003125940 0.013557048 0.026830565 0.005417031 0.022637451 -0.001785101 0.000208419 0.005511095 -0.002734367 -0.001323891 -0.000748159 0.002707551 -0.000479638 0.002485389 0.001441060 -0.001185590 -0.000380409 0.001134244 0.000198397 -0.001133982 -0.000399174 0.000571731 -0.001119045 0.000975424 -0.000788678 -0.000466525 -0.000566059 0.000531942 0.069124502 0.019454918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.35164209060 -1104.35166152872 -0.000019438115 -1104.35165926874 0.000002259977 -1104.35166174777 -0.000002479027 -1104.35166177644 -0.000000028671 -1104.35166180255 -0.000000026111 -1104.35166180549 -0.000000002943 -1104.35166180554 -0.000000000046 -1104.35166180555 -0.000000000013 -1104.35166181 9 1.100084327182e+03 -4.572818842586e+03 1.379784112696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 939524096 MDV= 828729806 LenX= 828729806 LenY= 828699781 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22402 0.97466 1.01029 1.08974 0.92753 1.78189 1.80295 1.80261 0.22886 0.22729 0.22770 0.65870 0.92596 0.91735 0.55934 0.96135 0.97371 1.13253 0.85915 0.97454 0.86682 1.25630 1.07050 1.04465 0.39529 0.26940 0.38680 1.13254 0.85915 0.97569 0.86177 1.24148 1.07533 1.05064 0.42170 0.26119 0.38345 1.15924 0.83095 0.82606 0.75446 0.95509 0.90733 1.18401 0.09983 0.04824 0.41565 1.15923 0.83106 0.83384 0.73001 0.97755 0.91353 1.18598 0.14259 0.15173 0.43699 1.17435 0.81414 0.76194 0.32313 0.79171 0.93651 0.85740 -0.14173 -0.08404 0.10478 1.17448 0.81413 0.79147 0.22576 0.90713 0.82470 0.77932 0.05026 0.09621 0.16630 1.17438 0.81406 0.75728 0.54569 0.91319 0.91973 0.78189 0.03328 0.17118 0.21330 1.17435 0.81411 0.74968 0.55126 0.92509 0.89676 0.80457 0.10676 0.15868 0.21029 1.17449 0.81414 0.79215 0.21386 0.82672 0.90516 0.77753 0.04958 0.09219 0.16894 1.17443 0.81405 0.76235 0.54147 0.89617 0.96295 0.74207 0.05053 0.06955 0.22672 1.17438 0.81407 0.75436 0.53420 0.92670 0.89283 0.79659 0.04370 0.06536 0.19135 1.17438 0.81410 0.75381 0.52688 0.90845 0.90536 0.80266 -0.01773 0.12156 0.19540 1.17444 0.81407 0.76476 0.53438 0.96099 0.90005 0.73940 0.15451 -0.02516 0.21765 1.17450 0.81399 0.75105 0.65307 0.75823 0.92538 0.85045 -0.04404 0.04262 0.19928 0.48329 0.16413 0.50684 0.19553 0.51264 0.21946 0.50670 0.22697 0.51011 0.22739 0.51044 0.22662 0.50695 0.22629 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N C C C C C C C C C C H H H H H H H -0.037770 -0.255996 -0.262953 -0.180858 -0.362502 0.461803 0.170233 -0.323976 -0.391537 0.185229 -0.240276 -0.193536 -0.184853 -0.235084 -0.124541 0.352579 0.297630 0.267894 0.266330 0.262498 0.262931 0.266754 0.00000 -9.18504081e-02 2.29850946e-02 6.35863858e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2335 0.0584 0.1616 0.2899 -99.0863 -101.5879 -93.2384 -11.4274 -3.1852 -5.2253 -1.1154 -3.6171 4.7325 -11.4274 -3.1852 -5.2253 156.9550 -3.4476 -2.4296 -7.3553 -72.2129 -11.5863 36.1762 -3.4592 -1.4872 6.4593 -5029.4703 -1037.0265 -166.0375 -123.3295 -75.5174 -19.4655 -20.9419 -9.4197 10.4990 -1041.5120 -864.5014 -175.0251 -36.1761 -17.6714 22.9746 0 -1104.3516618 9.604E-9 4.199E-5 -0.8292921,-2.6892074,3.5184995,-8.4960052,-2.3680828,-3.8848666 C01 [X(C10H7Cl1N2O2)] -0.0918504 0.0229851 0.0635864 @ 0.000031565 -0.000007021 0.000003083 -0.000070101 -0.000131302 0.000014675 0.000033764 0.000088459 -0.000015757 -0.000054892 0.000057921 0.000025045 -0.000002441 -0.000044589 -0.000046085 0.000091630 -0.000007462 -0.000000910 0.000070541 0.000107979 -0.000054308 -0.000033531 0.000005582 0.000002494 -0.000028616 0.000002889 -0.000015254 -0.000035555 -0.000070968 0.000055416 -0.000029274 -0.000016605 0.000029647 0.000075372 0.000001377 -0.000011242 0.000070481 -0.000027550 0.000015911 0.000014425 0.000033964 -0.000027976 -0.000124965 0.000012087 0.000002723 -0.000013081 0.000008067 0.000008235 -0.000003535 -0.000004244 0.000009314 0.000008818 0.000006090 0.000008335 0.000006247 0.000003203 0.000003249 -0.000005276 -0.000008623 0.000007658 -0.000002259 0.000007385 -0.000005757 0.000000681 -0.000016639 -0.000008496 215.5721999999999 AuxInfo=1/0/N:12,13,8,9,14,11,15,6,10,7,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s3s5;s7;s8;s9;s10s11;s1s12s13;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000229304 EM64L-G09RevD.01 5-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H7ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 215.5721999999999 0 1 AuxInfo=1/0/N:12,13,8,9,14,11,15,6,10,7,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s3s5;s7;s8;s9;s10s11;s1s12s13;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16736.inp" -scrdir="/scratch/" chk=000229304-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 000229304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 15.9949146 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 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 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| 0.000135 0.000045 0.007289 0.002188 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.751130e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 988.5987576275 172 400 172 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.5721999999999 AuxInfo=1/0/N:12,13,8,9,14,11,15,6,10,7,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s3s5;s7;s8;s9;s10s11;s1s12s13;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.811619 0.000000 8.880755 5.488789 0.000000 6.065533 2.353584 3.646957 0.000000 6.780761 3.629364 2.315537 1.420196 0.000000 4.626806 2.908696 4.725313 1.439095 2.418944 0.000000 6.984263 1.269003 4.220282 1.422542 2.460720 2.529721 0.000000 4.107866 2.878330 5.972297 2.482153 3.670673 1.419149 3.064457 0.000000 4.102507 4.206170 4.884851 2.469847 2.834625 1.420545 3.721749 2.459012 0.000000 8.176468 4.224385 1.268433 2.514685 1.402301 3.754658 2.955405 4.943689 4.176095 0.000000 8.378051 2.417537 3.658429 2.444608 2.756227 3.808036 1.477029 4.511499 4.814373 2.476870 0.000000 2.793379 4.158228 7.095014 3.766609 4.811131 2.446367 4.444050 1.409450 2.828116 6.161026 5.896104 0.000000 2.790406 5.172813 6.208509 3.763180 4.210884 2.454083 4.925434 2.839439 1.410140 5.566278 6.135274 2.457440 0.000000 8.876419 3.665015 2.444400 2.842069 2.412040 4.266502 2.509947 5.243612 4.996856 1.474263 1.367240 6.587609 6.396254 0.000000 1.818881 5.135347 7.179082 4.246738 5.009945 2.807935 5.197036 2.434950 2.428261 6.403890 6.571720 1.408716 1.407830 7.061414 0.000000 6.387388 4.414016 2.529199 2.076032 1.024406 2.533238 3.345259 3.791108 2.555204 2.087395 3.767796 4.722226 3.803252 3.344222 4.709834 0.000000 4.965579 2.328826 6.235741 2.714299 4.017416 2.180735 2.816566 1.090319 3.447472 5.121060 4.238215 2.172204 3.929642 5.158606 3.425264 4.320056 0.000000 4.953706 4.700211 4.263038 2.708469 2.575537 2.193107 3.985418 3.455593 1.095003 3.738803 4.799964 3.921961 2.163740 4.717581 3.415969 2.219738 4.359287 0.000000 9.125277 2.619007 4.587943 3.406298 3.849147 4.674271 2.167346 5.182162 5.754080 3.485057 1.094096 6.558177 7.023484 2.157611 7.349188 4.859232 4.738179 5.794831 0.000000 2.924821 4.633900 8.058018 4.652162 5.772684 3.438927 5.135301 2.173652 3.921466 7.088197 6.603215 1.093380 3.445622 7.408427 2.177106 5.720502 2.504226 5.015134 7.155810 0.000000 2.923846 6.177085 6.638960 4.645067 4.872486 3.447095 5.856758 3.932705 2.177653 6.155681 6.973800 3.447022 1.093358 7.102597 2.178401 4.345850 5.022835 2.492802 7.893267 4.346695 0.000000 9.958382 4.575358 2.700949 3.935206 3.391076 5.356536 3.512035 6.329743 6.034281 2.188804 2.161986 7.679651 7.441036 1.093602 8.145777 4.241897 6.201045 5.667409 2.536689 8.489853 8.102094 0.000000 C10H7ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.5721999999999 AuxInfo=1/0/N:12,13,8,9,14,11,15,6,10,7,1,5,4,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:22ClO1O1NNC3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s4;s4;s2s4;s6;s6;s3s5;s7;s8;s9;s10s11;s1s12s13;s5;s8;s9;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3505774 0.2520484 0.2166959 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= 5886 NPrTT= 30225 LenC2= 5246 LenP2D= 17902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.93D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1103.94322301131 -1103.85436385179 0.088859159520 -1104.15606433620 -0.301700484409 -1101.20657180969 2.949492526506 -1103.96166598130 -2.755094171605 -1104.29174940355 -0.330083422255 -1104.33200715425 -0.040257750701 -1104.35012589442 -0.018118740167 -1104.35143316934 -0.001307274923 -1104.35156137415 -0.000128204806 -1104.35158272581 -0.000021351663 -1104.35158884757 -0.000006121762 -1104.35166339478 -0.000074547203 -1104.35166189585 0.000001498924 -1104.35166368362 -0.000001787771 -1104.35166368246 0.000000001164 -1104.35166377938 -0.000000096920 -1104.35166378728 -0.000000007898 -1104.35166378772 -0.000000000446 -1104.35166378782 -0.000000000095 -1104.35166378781 0.000000000010 -1104.35166379 21 1.100084291997e+03 -4.572818826630e+03 1.379784113218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 939524096 MDV= 828729526 LenX= 828729526 LenY= 828699501 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280415. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.50D-15 1.45D-09 XBig12= 6.84D+02 1.80D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.50D-15 1.45D-09 XBig12= 1.69D+02 2.69D+00. 66 vectors produced by pass 2 Test12= 9.50D-15 1.45D-09 XBig12= 1.52D+00 1.75D-01. 66 vectors produced by pass 3 Test12= 9.50D-15 1.45D-09 XBig12= 1.90D-03 7.11D-03. 61 vectors produced by pass 4 Test12= 9.50D-15 1.45D-09 XBig12= 4.48D-07 5.43D-05. 15 vectors produced by pass 5 Test12= 9.50D-15 1.45D-09 XBig12= 5.59D-11 6.83D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.45D-09 XBig12= 9.43D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.023 3.923 140.240 2.919 5.772 61.103 440.992 28.653 350.413 4.284 13.261 99.995 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1023.100S Fri Jan 5 17:25:45 2018 -100.71863 -18.76233 -18.75815 -14.12025 -14.09890 -10.03656 -10.03394 -9.98994 -9.98813 -9.95811 -9.95709 -9.94863 -9.94604 -9.94257 -9.94046 -9.19762 -7.02345 -7.00966 -7.00921 -1.00822 -0.97000 -0.94342 -0.83796 -0.81352 -0.77943 -0.76960 -0.71720 -0.69757 -0.63903 -0.63063 -0.59222 -0.57672 -0.54699 -0.51740 -0.49102 -0.46171 -0.45990 -0.44578 -0.43346 -0.42736 -0.41142 -0.39231 -0.38277 -0.37788 -0.37172 -0.36832 -0.36115 -0.34979 -0.33477 -0.30530 -0.28382 -0.27324 -0.26427 -0.25138 -0.23599 -0.23183 -0.20775 -0.12625 -0.07424 -0.06929 -0.04127 -0.02891 0.02246 0.03601 0.05143 0.06371 0.08213 0.10224 0.11513 0.12309 0.12719 0.13036 0.13427 0.14953 0.16939 0.17647 0.18529 0.20766 0.21796 0.22944 0.24206 0.24854 0.25501 0.27845 0.28807 0.29349 0.29575 0.30204 0.31548 0.31900 0.32581 0.32931 0.34449 0.34540 0.35313 0.36028 0.36780 0.37373 0.38141 0.39202 0.39464 0.40668 0.41409 0.42650 0.42926 0.43781 0.45969 0.47349 0.48294 0.49000 0.51301 0.53025 0.56648 0.58426 0.58815 0.60240 0.60326 0.63570 0.66763 0.66928 0.67808 0.70252 0.72023 0.74612 0.75202 0.76781 0.77348 0.80133 0.81990 0.83296 0.85242 0.86604 0.88249 0.90398 0.93248 0.94298 0.94733 0.96099 0.98654 0.99664 1.01872 1.07542 1.12206 1.14813 1.20422 1.24484 1.30535 1.32461 1.37001 1.42369 1.44824 1.65202 1.71255 5.85985 5.89133 5.89445 8.79161 22.23185 22.30602 22.45966 22.48790 22.50950 22.53759 22.58834 22.65836 22.66160 22.73728 31.40989 31.46190 41.52709 41.55862 217.69352 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O O N N C C C C C C C C C C H H H H H H H -0.037766 -0.256003 -0.262954 -0.180882 -0.362497 0.461797 0.170242 -0.323954 -0.391549 0.185237 -0.240268 -0.193535 -0.184841 -0.235073 -0.124557 0.352579 0.297620 0.267898 0.266327 0.262499 0.262934 0.266749 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl O O N N C C C C C C C C C C -0.037766 -0.256003 -0.262954 -0.180882 -0.009918 0.461797 0.170242 -0.026334 -0.123652 0.185237 0.026058 0.068964 0.078093 0.031676 -0.124557 0.00000 9.19417642e-02 -1.93060601e-02 6.46802606e-02 2.41022860e+02 3.92313755e+00 1.40239888e+02 2.91907695e+00 5.77214922e+00 6.11030534e+01 -9.3441 -3.5146 -1.9389 0.0016 0.0023 0.0026 45.5266 52.8634 81.3153 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 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