Gaussian 09 GINC-KIMIK2026 CBGUSER 000247078 EM64L-G09RevD.01 28-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 196.11859999999996 0 1 AuxInfo=1/0/N:15,13,14,11,12,10,7,8,9,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:23O1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s3s6;s7;s7;s11;s12;s13s14;s4;s5;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2254.inp" -scrdir="/scratch/" chk=000247078.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 000247078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 4 5 5 5 6 6 6 7 7 10 11 11 12 12 13 13 14 14 15 8 9 10 6 9 16 8 9 17 7 8 10 11 12 18 13 19 14 20 15 21 15 22 23 1.1976 1.2035 1.2007 1.4916 1.4279 1.0189 1.4232 1.4339 1.0181 1.513 1.565 1.5613 1.4052 1.4011 1.1005 1.3958 1.0973 1.3985 1.0883 1.3988 1.0903 1.3979 1.0896 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 6 6 9 8 8 9 4 4 4 7 7 8 6 6 11 1 1 5 2 2 4 3 3 6 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 4 4 4 5 5 5 6 6 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 14 14 14 15 15 15 9 16 16 9 17 17 7 8 10 8 10 10 11 12 12 5 6 6 4 5 5 6 18 18 13 19 19 14 20 20 15 21 21 15 22 22 14 23 23 111.1983 118.3742 119.3408 112.7702 124.2765 122.9508 115.9238 103.0676 106.4293 109.6136 110.695 110.8403 117.9424 122.3443 119.712 124.4388 129.8462 105.7145 126.9203 126.5267 106.4796 121.9802 124.218 113.8012 120.1132 119.7075 120.1792 119.8926 121.3795 118.7268 120.1203 119.7326 120.147 120.3337 119.6923 119.9738 119.827 120.0825 120.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 9 9 9 16 16 16 6 6 16 16 9 9 17 17 8 8 17 17 4 4 8 8 10 10 4 4 7 7 10 10 4 4 7 7 8 8 6 6 12 12 6 6 11 11 7 7 19 19 7 7 20 20 11 11 21 21 12 12 22 22 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 7 8 10 7 8 10 2 5 2 5 1 6 1 6 2 4 2 4 11 12 11 12 11 12 1 5 1 5 1 5 3 18 3 18 3 18 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 23 -111.0863 8.6481 125.3413 32.6989 152.4333 -90.8736 174.1458 -8.8215 30.7536 -152.2138 179.8659 0.0996 -0.6975 179.5363 -177.6653 5.2869 2.8895 -174.1584 -179.8072 0.6059 64.0825 -115.5044 -58.4886 121.9244 175.1167 -5.1344 -60.886 118.8629 61.5988 -118.6523 -175.7418 4.5414 57.4873 -122.2295 -64.3665 115.9167 -179.9617 0.1278 -0.3635 179.726 179.9761 0.3741 0.3963 -179.2057 0.1083 -179.9816 -179.9815 -0.0715 -0.1758 179.9896 179.4367 -0.3979 0.1139 179.9875 -179.7957 0.0779 -0.0803 -179.9539 179.7538 -0.1198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 138 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5306 LenP2D= 18559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 8.95D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00458 0.00521 0.00603 0.01178 0.01301 0.01574 0.01991 0.02093 0.02105 0.02107 0.02112 0.02118 0.02122 0.02129 0.02500 0.03665 0.04589 0.05186 0.06778 0.09983 0.12299 0.15106 0.15668 0.15984 0.15999 0.16000 0.16015 0.16036 0.16073 0.19497 0.21956 0.21994 0.22424 0.23354 0.23520 0.24693 0.24982 0.26377 0.26660 0.29926 0.31219 0.32306 0.33981 0.34538 0.34794 0.34864 0.34960 0.35328 0.36846 0.39372 0.40565 0.41695 0.41827 0.44626 0.45346 0.45459 0.45825 0.46500 0.49503 0.86818 1.03976 1.07401 RFO step: Lambda=-1.53111809D-06. 1 2 3 0.00248548 0.00000372 0.00000000 0.00000465 0.00000385 0.00000385 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.35693 2.36102 2.34664 2.77591 2.63160 1.92423 2.63548 2.70550 1.92858 2.89164 2.99564 2.96242 2.68065 2.67703 2.11588 2.66731 2.06448 2.66967 2.06934 2.67155 2.06968 2.66977 2.07011 2.07020 2.00059 2.16726 2.11525 1.98888 2.16703 2.12677 2.01353 1.76294 1.87916 1.93474 1.99883 1.85397 2.08742 2.10937 2.08628 2.23154 2.21087 1.84076 2.24606 2.20559 1.83151 2.19757 2.13889 1.94670 2.09298 2.09684 2.09334 2.09925 2.10011 2.08363 2.10310 2.08479 2.09530 2.09696 2.08896 2.09725 2.08769 2.09830 2.09718 -2.07439 0.01259 1.95241 1.05386 3.14084 -1.20252 3.13472 -0.01362 0.00602 3.14088 -3.13696 -0.00119 0.03832 -3.10909 -3.13936 0.00877 -0.03059 3.11754 -3.12214 0.03566 1.17136 -1.95403 -0.92584 2.23196 3.12948 -0.00638 -1.01112 2.13620 1.17037 -1.96549 2.57164 -0.56312 0.30696 -2.82780 -1.83457 1.31386 -3.13863 -0.00623 -0.01302 3.11938 3.14038 0.02027 0.01498 -3.10513 0.00129 3.14118 -3.13113 0.00876 -0.00516 -3.14071 3.11515 -0.02040 0.00857 -3.14025 -3.13131 0.00306 -0.00663 -3.14100 3.12889 -0.00548 0.00037 0.00043 0.00059 -0.00014 0.00008 0.00015 -0.00009 0.00003 0.00006 0.00028 -0.00015 0.00009 0.00009 0.00009 0.00010 0.00003 -0.00004 0.00003 0.00007 0.00010 0.00002 0.00007 0.00003 0.00003 -0.00010 0.00002 0.00009 -0.00010 0.00004 0.00007 -0.00007 0.00008 -0.00008 -0.00007 0.00008 0.00007 0.00013 -0.00014 0.00001 -0.00001 -0.00006 0.00007 0.00001 -0.00007 0.00006 0.00007 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00004 0.00003 -0.00004 0.00004 -0.00004 0.00005 -0.00004 0.00005 0.00001 0.00002 0.00000 0.00002 0.00004 -0.00005 0.00005 -0.00005 0.00000 0.00004 0.00000 0.00003 -0.00010 -0.00006 0.00003 0.00001 -0.00004 -0.00006 0.00006 0.00004 -0.00009 -0.00003 0.00000 0.00006 -0.00001 0.00005 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00008 -0.00008 0.00020 -0.00019 -0.00004 0.00019 0.00010 -0.00003 0.00018 -0.00055 0.00028 0.00009 -0.00001 -0.00010 0.00000 -0.00003 0.00011 -0.00005 0.00008 -0.00001 -0.00005 0.00000 0.00000 -0.00006 0.00013 -0.00009 -0.00013 0.00009 0.00005 -0.00035 0.00008 -0.00017 -0.00004 -0.00025 0.00085 0.00019 -0.00023 0.00002 0.00008 -0.00017 0.00009 -0.00002 -0.00001 0.00003 0.00000 -0.00038 0.00037 -0.00001 -0.00011 0.00013 -0.00003 -0.00003 0.00007 -0.00003 0.00006 -0.00003 0.00000 0.00002 -0.00001 0.00004 -0.00002 -0.00002 -0.00072 -0.00088 0.00006 -0.00130 -0.00146 -0.00052 -0.00007 0.00080 0.00049 0.00136 -0.00051 -0.00019 -0.00090 -0.00058 0.00050 -0.00034 0.00088 0.00004 -0.00046 0.00149 -0.00032 0.00163 -0.00124 0.00071 0.00092 0.00060 0.00054 0.00023 0.00077 0.00045 0.00228 0.00331 0.00310 0.00414 0.00271 0.00375 0.00108 0.00138 -0.00085 -0.00055 -0.00107 -0.00160 0.00088 0.00035 0.00040 0.00008 0.00010 -0.00022 -0.00046 -0.00035 0.00006 0.00017 0.00002 -0.00019 0.00035 0.00014 0.00001 0.00022 -0.00011 0.00011 0.00042 0.00040 0.00048 -0.00022 0.00008 0.00018 -0.00024 -0.00004 0.00007 0.00043 -0.00087 0.00017 0.00002 0.00003 0.00020 -0.00005 -0.00001 -0.00002 0.00017 0.00009 0.00004 0.00006 0.00004 0.00005 -0.00030 -0.00002 0.00033 -0.00025 0.00014 0.00013 -0.00040 0.00021 -0.00117 0.00033 0.00022 0.00091 0.00013 -0.00020 0.00007 -0.00009 -0.00015 0.00023 0.00008 -0.00018 0.00010 0.00006 0.00009 -0.00016 -0.00005 0.00006 -0.00002 -0.00002 -0.00015 0.00017 0.00002 0.00000 -0.00002 -0.00001 -0.00006 0.00008 0.00000 -0.00006 0.00007 0.00038 0.00073 0.00142 0.00070 0.00104 0.00174 -0.00085 -0.00012 -0.00115 -0.00042 0.00155 0.00111 0.00106 0.00063 0.00004 -0.00067 0.00051 -0.00020 0.00311 0.00309 0.00286 0.00284 0.00127 0.00125 -0.00148 -0.00106 -0.00167 -0.00124 -0.00059 -0.00016 -0.00869 -0.00697 -0.00732 -0.00560 -0.00854 -0.00682 0.00087 0.00058 0.00089 0.00060 -0.00080 -0.00077 -0.00083 -0.00079 -0.00049 -0.00018 -0.00020 0.00011 0.00036 0.00027 0.00032 0.00024 0.00001 0.00020 -0.00030 -0.00011 0.00005 -0.00014 0.00014 -0.00005 0.00043 0.00048 0.00040 -0.00002 -0.00011 0.00014 -0.00005 0.00007 0.00004 0.00061 -0.00143 0.00046 0.00011 0.00002 0.00010 -0.00004 -0.00004 0.00009 0.00012 0.00017 0.00003 0.00001 0.00004 0.00006 -0.00036 0.00012 0.00024 -0.00038 0.00023 0.00018 -0.00075 0.00031 -0.00133 0.00028 -0.00004 0.00177 0.00032 -0.00044 0.00009 0.00000 -0.00031 0.00031 0.00006 -0.00019 0.00014 0.00006 -0.00029 0.00021 -0.00006 -0.00005 0.00011 -0.00005 -0.00019 0.00024 0.00000 0.00006 -0.00005 -0.00002 -0.00005 0.00006 0.00003 -0.00008 0.00004 -0.00033 -0.00015 0.00148 -0.00060 -0.00042 0.00121 -0.00092 0.00068 -0.00066 0.00094 0.00104 0.00093 0.00016 0.00005 0.00054 -0.00102 0.00140 -0.00016 0.00265 0.00458 0.00253 0.00446 0.00003 0.00196 -0.00057 -0.00045 -0.00113 -0.00102 0.00019 0.00030 -0.00640 -0.00364 -0.00421 -0.00146 -0.00584 -0.00309 0.00195 0.00196 0.00004 0.00005 -0.00187 -0.00237 0.00006 -0.00044 -0.00009 -0.00010 -0.00010 -0.00011 -0.00010 -0.00008 0.00039 0.00041 0.00004 0.00002 0.00006 0.00003 0.00006 0.00008 0.00003 0.00005 2.35736 2.36150 2.34704 2.77589 2.63149 1.92437 2.63543 2.70557 1.92862 2.89225 2.99421 2.96288 2.68077 2.67705 2.11598 2.66727 2.06445 2.66976 2.06945 2.67171 2.06971 2.66978 2.07015 2.07026 2.00022 2.16738 2.11550 1.98849 2.16726 2.12695 2.01278 1.76325 1.87783 1.93502 1.99879 1.85574 2.08774 2.10893 2.08637 2.23154 2.21055 1.84107 2.24612 2.20540 1.83165 2.19763 2.13860 1.94691 2.09292 2.09679 2.09344 2.09920 2.09992 2.08387 2.10310 2.08484 2.09524 2.09694 2.08891 2.09731 2.08772 2.09822 2.09722 -2.07472 0.01243 1.95388 1.05326 3.14042 -1.20131 3.13379 -0.01293 0.00536 -3.14137 -3.13592 -0.00026 0.03849 -3.10904 -3.13882 0.00775 -0.02919 3.11738 -3.11949 0.04024 1.17389 -1.94957 -0.92581 2.23392 3.12892 -0.00683 -1.01225 2.13518 1.17056 -1.96519 2.56524 -0.56676 0.30275 -2.82925 -1.84041 1.31078 -3.13668 -0.00427 -0.01298 3.11943 3.13851 0.01790 0.01503 -3.10557 0.00120 3.14108 -3.13122 0.00865 -0.00527 -3.14079 3.11553 -0.01999 0.00861 -3.14023 -3.13125 0.00309 -0.00657 -3.14092 3.12892 -0.00543 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000590 0.000095 0.008693 0.002485 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.475979e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 4 4 4 5 5 5 6 6 6 7 7 10 11 11 12 12 13 13 14 14 15 8 9 10 6 9 16 8 9 17 7 8 10 11 12 18 13 19 14 20 15 21 15 22 23 1.2472 1.2494 1.2418 1.4689 1.3926 1.0183 1.3946 1.4317 1.0206 1.5302 1.5852 1.5676 1.4185 1.4166 1.1197 1.4115 1.0925 1.4127 1.095 1.4137 1.0952 1.4128 1.0955 1.0955 -DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A37 A38 A39 6 6 9 8 8 9 4 4 4 7 7 8 6 6 11 1 1 5 2 2 4 3 3 6 7 7 13 7 7 14 11 11 15 12 12 15 13 13 14 4 4 4 5 5 5 6 6 6 6 6 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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 D52 D53 D54 D55 D56 D57 D58 D59 9 9 9 16 16 16 6 6 16 16 9 9 17 17 8 8 17 17 4 4 8 8 10 10 4 4 7 7 10 10 4 4 7 7 8 8 6 6 12 12 6 6 11 11 7 7 19 19 7 7 20 20 11 11 21 21 12 12 22 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 9 9 9 9 8 8 8 8 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 7 8 10 7 8 10 2 5 2 5 1 6 1 6 2 4 2 4 11 12 11 12 11 12 1 5 1 5 1 5 3 18 3 18 3 18 13 19 13 19 14 20 14 20 15 21 15 21 15 22 15 22 14 23 14 23 13 23 13 -118.854 0.7211 111.8646 60.3818 179.9569 -68.8996 179.606 -0.7802 0.3451 -180.0411 -179.7347 -0.0682 2.1956 -178.1379 -179.872 0.5024 -1.7524 178.6219 -178.8853 2.0431 67.1138 -111.9578 -53.0467 127.8817 179.3062 -0.3655 -57.9328 122.3955 67.0575 -112.6141 147.3439 -32.2643 17.5874 -162.0208 -105.1131 75.2787 -179.83 -0.3569 -0.7461 178.7271 179.9303 1.1614 0.8581 -177.9108 0.074 179.9764 -179.4003 0.5021 -0.2959 -179.9493 178.4847 -1.1688 0.491 -179.9231 -179.4108 0.1751 -0.3797 -179.9659 179.2721 -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 = 0.0|-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 = 0.0|-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 = 0.0001|-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|-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 0 196.11859999999996 AuxInfo=1/0/N:15,13,14,11,12,10,7,8,9,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:23O1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s3s6;s7;s7;s11;s12;s13s14;s4;s5;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.621951 0.000000 3.233769 5.683573 0.000000 3.570007 2.356205 3.584700 0.000000 2.321083 2.357672 4.254560 2.292677 0.000000 2.506982 3.571918 2.421831 1.491567 2.383521 0.000000 3.109341 4.539344 2.992411 2.546982 3.440432 1.513000 0.000000 1.197563 3.533988 3.077707 2.393633 1.423209 1.564976 2.515542 0.000000 3.519436 1.203492 4.551479 1.427860 1.433878 2.409103 3.471686 2.379325 0.000000 3.168200 4.593815 1.200701 2.445387 3.493268 1.561344 2.529153 2.574013 3.510181 0.000000 3.125757 5.789299 2.921225 3.826680 4.291000 2.501249 1.405202 3.063841 4.660138 3.032319 0.000000 4.306997 4.619788 4.257157 2.918964 4.131128 2.553524 1.401091 3.584626 3.799383 3.644673 2.426788 0.000000 4.327626 6.859475 4.148384 4.974102 5.490947 3.793879 2.427158 4.349667 5.802743 4.335063 1.395837 2.799972 0.000000 5.242869 5.909814 5.174065 4.317381 5.368208 3.828477 2.423192 4.730430 5.140039 4.782374 2.794562 1.398486 2.419927 0.000000 5.255293 6.913651 5.133269 5.173925 5.949030 4.314999 2.802782 5.044398 6.005013 5.065195 2.421680 2.425844 1.398784 1.397947 0.000000 4.466475 2.696062 4.130789 1.018926 3.207406 2.169673 2.749035 3.313297 2.121978 2.988517 4.122479 2.662885 5.086480 3.999663 5.039779 0.000000 2.677857 2.706682 5.068860 3.264466 1.018075 3.371997 4.355340 2.166573 2.163446 4.404583 5.086483 5.018498 6.239100 6.185055 6.720171 4.145612 0.000000 4.065716 4.482249 2.034463 2.465887 3.896637 2.244077 3.315085 3.317461 3.581069 1.100536 4.020751 4.175677 5.260121 5.379499 5.838086 2.845633 4.799612 0.000000 2.658491 6.098634 2.373976 4.161761 4.309071 2.685475 2.169510 2.921798 4.910043 2.842885 1.097254 3.419965 2.166151 3.891812 3.417312 4.651185 5.024618 3.924809 0.000000 4.783529 3.964541 4.790019 2.566857 4.045934 2.799093 2.176074 3.857521 3.366442 3.948271 3.423232 1.088273 3.887952 2.145481 3.401974 2.032634 4.923645 4.235093 4.332281 0.000000 4.796163 7.827844 4.590869 5.939821 6.280992 4.656420 3.413692 5.049123 6.736147 5.016146 2.155585 3.890229 1.090264 3.409507 2.162658 6.116944 6.962344 5.989854 2.488154 4.978198 0.000000 6.214064 6.300059 6.174223 4.942187 6.090115 4.707630 3.409124 5.626929 5.698451 5.695627 3.884190 2.157012 3.407884 1.089632 2.159536 4.454059 6.876903 6.177260 4.981439 2.461308 4.310552 0.000000 6.232484 7.912280 6.112024 6.236214 6.984937 5.404409 3.892261 6.092771 7.044863 6.114245 3.408917 3.412638 2.161321 2.160652 1.089480 6.047209 7.719189 6.877407 4.316799 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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|23 H 1S|2S 1.13246 0.85918 0.97824 0.82559 1.18920 1.07941 1.14024 0.37429 0.26882 0.28686 1.13244 0.85924 0.97559 0.81860 1.08828 1.07454 1.25323 0.29426 0.27401 0.40380 1.13250 0.85914 0.98244 0.83641 1.01979 1.11979 1.25064 0.29803 0.22467 0.38922 1.15923 0.83103 0.82113 0.78844 1.01310 1.02732 1.04835 0.23406 0.23281 0.28567 1.15918 0.83109 0.82962 0.72044 1.04262 1.04725 1.02303 0.27162 0.24148 0.26304 1.17432 0.81379 0.72540 0.66275 0.88125 0.83876 0.86972 -0.01177 0.00772 0.05953 1.17433 0.81388 0.75156 0.38905 0.86625 0.92557 0.82181 -0.17337 -0.19816 0.17311 1.17451 0.81403 0.78971 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-75.5354 -29.9686 14.7937 23.5879 -580.9865 -432.3287 -255.8910 5.8948 -10.8280 11.2000 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,13,14,11,12,10,7,8,9,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:23O1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s3s6;s7;s7;s11;s12;s13s14;s4;s5;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717651 0.000000 3.664058 5.748781 0.000000 3.574907 2.382332 3.585883 0.000000 2.373940 2.394209 4.475445 2.239840 0.000000 2.535791 3.619196 2.506620 1.468949 2.374273 0.000000 3.129089 4.668412 2.978562 2.534806 3.488589 1.530192 0.000000 1.247232 3.563983 3.410024 2.357991 1.394634 1.585226 2.565409 0.000000 3.573978 1.249399 4.619880 1.392580 1.431691 2.408703 3.538280 2.369829 0.000000 3.123318 4.519299 1.241787 2.452165 3.371222 1.567645 2.605836 2.521736 3.408477 0.000000 3.196521 5.949780 2.975693 3.838934 4.395091 2.549142 1.418540 3.179237 4.759664 3.121517 0.000000 4.309325 4.747891 4.185330 2.888604 4.154660 2.563587 1.416621 3.602648 3.855805 3.754522 2.449549 0.000000 4.407630 7.042866 4.168670 4.984386 5.611189 3.848028 2.449869 4.471096 5.917563 4.459232 1.411481 2.820937 0.000000 5.272124 6.067799 5.102662 4.300848 5.429155 3.861239 2.453718 4.784412 5.223774 4.924465 2.828290 1.412730 2.443069 0.000000 5.318092 7.100605 5.098427 5.176288 6.054439 4.366667 2.836525 5.143266 6.117651 5.213594 2.452823 2.448775 1.413722 1.412781 0.000000 4.545478 2.703012 3.907916 1.018260 3.212747 2.207959 2.956538 3.353421 2.108331 2.892861 4.306848 2.973725 5.319912 4.318228 5.330660 0.000000 2.736961 2.714942 5.354433 3.212392 1.020560 3.367602 4.400180 2.141261 2.152573 4.286052 5.199654 5.027381 6.369448 6.233662 6.825400 4.143848 0.000000 3.624766 4.179549 2.071680 2.541011 3.368551 2.236055 3.551506 2.908613 3.247644 1.119676 4.213994 4.561160 5.561477 5.830516 6.253237 2.910204 4.199699 0.000000 2.771889 6.258317 2.563662 4.196947 4.435164 2.750119 2.182209 3.073755 5.017280 2.913380 1.092478 3.441595 2.173699 3.920692 3.440593 4.781626 5.169856 3.981269 0.000000 4.743865 4.040569 4.694773 2.507514 4.000425 2.779023 2.184612 3.813766 3.368164 4.035372 3.445416 1.095045 3.915673 2.170943 3.436089 2.381403 4.853927 4.619155 4.352422 0.000000 4.897369 8.021589 4.647431 5.959267 6.421326 4.718666 3.439278 5.191104 6.861694 5.137843 2.170692 3.916143 1.095230 3.437049 2.179197 6.335107 7.121579 6.254614 2.495218 5.010825 0.000000 6.232865 6.448164 6.082676 4.920233 6.134527 4.736616 3.443437 5.664450 5.771494 5.844166 3.923712 2.174584 3.438152 1.095454 2.179735 4.790581 6.902212 6.675286 5.016089 2.492650 4.345897 0.000000 6.303578 8.111155 6.074903 6.242622 7.101297 5.462161 3.932026 6.199970 7.166527 6.273645 3.445023 3.441959 2.181266 2.179733 1.095503 6.350015 7.837040 7.323610 4.344442 4.339920 2.513640 2.513607 0.000000 0.9593539 0.4674639 0.4012359 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= 163 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5671 NPrTT= 29742 LenC2= 5287 LenP2D= 18463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.03D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 163 163 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -719.801541525470 -719.466907515283 0.334634010187 -719.928756631131 -0.461849115848 -720.138629444967 -0.209872813837 -720.139913421982 -0.001283977015 -720.144876668862 -0.004963246880 -720.145272007935 -0.000395339074 -720.145314264409 -0.000042256474 -720.145320970792 -0.000006706383 -720.145322187708 -0.000001216917 -720.145286645615 0.000035542093 -720.145286651287 -0.000000005672 -720.145286875904 -0.000000224617 -720.145286960595 -0.000000084691 -720.145286976305 -0.000000015711 -720.145286977038 -0.000000000733 -720.145286977078 -0.000000000040 -720.145286977106 -0.000000000029 -720.145286977 18 7.175416380042e+02 -3.601976695937e+03 1.204432436443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.83190764e-01 -7.29623979e-01 3.67659830e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.025799117 0.056506595 -0.044788639 -0.045735543 -0.052966677 0.004278885 0.030850781 0.064528074 -0.006125357 0.005692120 0.005688839 -0.027016100 0.014698671 0.001090532 0.019541896 -0.018604902 -0.008659069 0.014978256 -0.000831093 0.002310360 -0.000571733 -0.037909070 -0.056536911 0.035653422 0.041787574 0.049398166 0.002436334 -0.020150896 -0.048058385 -0.004617774 -0.003275506 0.014312631 -0.003921936 -0.004343346 -0.005122176 0.003478594 0.005933972 0.006628834 -0.003420742 0.003765584 -0.009708214 0.001930252 0.010773137 -0.003092817 -0.001722456 -0.005349360 -0.002412499 0.003856731 -0.000707166 -0.000315942 -0.001520502 -0.007071830 -0.004187672 0.007645888 0.000923043 -0.002736658 0.000161273 -0.003204837 -0.003947528 0.000858731 0.001954132 0.002298887 -0.001274461 0.001124077 -0.003717874 0.000795752 0.003881343 -0.001300496 -0.000636314 0.064528074 0.021430519 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -720.162310769808 -720.162449628880 -0.000138859072 -720.162447378871 0.000002250010 -720.162450731394 -0.000003352523 -720.162389733949 0.000060997445 -720.162389630556 0.000000103393 -720.162389985956 -0.000000355401 -720.162390047488 -0.000000061531 -720.162390086548 -0.000000039061 -720.162390087867 -0.000000001319 -720.162390088011 -0.000000000143 -720.162390088049 -0.000000000038 -720.162390088059 -0.000000000010 -720.162390088 13 7.168494080660e+02 -3.579570649397e+03 1.193636722752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805943 -18.787450 -18.774161 -14.077641 -14.066072 -10.068553 -10.053727 -10.023929 -10.006420 -9.940331 -9.923567 -9.919457 -9.918202 -9.916395 -9.915855 -1.016687 -1.000134 -0.991306 -0.928514 -0.861882 -0.793068 -0.736490 -0.688164 -0.677847 -0.628812 -0.610252 -0.579602 -0.562264 -0.537365 -0.504180 -0.489134 -0.475277 -0.464546 -0.446458 -0.422765 -0.411937 -0.406310 -0.400935 -0.393268 -0.386354 -0.385991 -0.377941 -0.365266 -0.335196 -0.323358 -0.314849 -0.275474 -0.270407 -0.267660 -0.247244 -0.243773 -0.236167 -0.229453 -0.116746 -0.081777 -0.051804 -0.048972 -0.012035 0.030760 0.050111 0.070283 0.079083 0.089691 0.103379 0.105166 0.122594 0.127679 0.135484 0.144744 0.151570 0.162929 0.178036 0.188389 0.197582 0.202497 0.212528 0.221822 0.233314 0.254078 0.257589 0.265244 0.267841 0.282575 0.300054 0.305879 0.315589 0.327377 0.331326 0.336584 0.343851 0.357763 0.364261 0.367294 0.382593 0.391235 0.398200 0.401826 0.424862 0.430195 0.436393 0.453494 0.465858 0.470353 0.474952 0.484189 0.497152 0.506700 0.535862 0.543265 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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 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 1.13255 0.85911 0.98109 0.84788 1.19174 1.04972 1.12862 0.38953 0.28846 0.30886 1.13254 0.85916 0.97888 0.84105 1.08408 1.05695 1.23710 0.30575 0.30083 0.41760 1.13259 0.85906 0.98769 0.84984 1.19232 1.09103 1.06918 0.29866 0.28736 0.35779 1.15909 0.83118 0.81219 0.75467 1.02958 1.06598 1.03484 0.22506 0.27250 0.26633 1.15916 0.83110 0.83117 0.71159 1.04315 1.05249 1.02742 0.24232 0.24579 0.25299 1.17436 0.81378 0.72599 0.66101 0.88972 0.82056 0.86303 -0.00634 0.00334 0.05393 1.17437 0.81392 0.75019 0.42301 0.85551 0.92249 0.81561 -0.18599 -0.19393 0.18505 1.17454 0.81407 0.78806 0.25090 0.81381 0.80623 0.85805 0.10897 0.09708 0.11769 1.17448 0.81440 0.79252 0.12114 0.84604 0.82738 0.82314 0.11788 0.10979 0.19670 1.17471 0.81382 0.80033 0.47694 0.90994 0.79826 0.74447 0.12061 0.09464 0.14895 1.17439 0.81401 0.75551 0.55915 0.90845 0.94007 0.76352 0.00859 0.18834 0.19808 1.17438 0.81404 0.75000 0.55827 0.92304 0.91080 0.78117 0.11209 0.12886 0.26206 1.17441 0.81412 0.75557 0.53301 0.91769 0.91727 0.77054 0.07521 0.05265 0.23597 1.17441 0.81414 0.75541 0.52435 0.90348 0.93003 0.77196 0.00002 0.13508 0.21640 1.17443 0.81416 0.75679 0.53619 0.93062 0.90447 0.76532 0.14092 -0.00607 0.21718 0.48534 0.17625 0.48002 0.15975 0.50534 0.29948 0.51167 0.22453 0.51593 0.24565 0.51522 0.25314 0.51559 0.25405 0.51542 0.25128 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 23 O O O N N C C C C C C C C C C H H H H H H H H -0.177562 -0.213934 -0.125524 -0.451427 -0.397207 0.000620 0.439779 0.170600 0.176534 -0.082681 -0.310094 -0.414717 -0.246446 -0.225283 -0.234007 0.338412 0.360227 0.195179 0.263797 0.238423 0.231644 0.230358 0.233308 0.00000 2.95641115e-01 -6.08185787e-01 2.54034867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7514 -1.5459 0.6457 1.8361 -83.1813 -94.4155 -86.5360 -10.3158 -0.6070 -1.5741 4.8629 -6.3712 1.5083 -10.3158 -0.6070 -1.5741 52.6279 -5.5009 -1.1560 27.8863 37.0688 -33.7535 -27.3046 -15.2672 -4.7980 -15.2391 -2325.1059 -980.7516 -489.3056 -177.8815 47.6273 -86.9473 -36.2815 25.0200 -3.7873 -598.2081 -453.8209 -270.7452 13.1658 -6.1035 11.6624 0 -720.1623901 4.405E-9 1.792E-4 3.6154751,-4.7368496,1.1213745,-7.6695215,-0.4512762,-1.1703179 C01 [X(C10H8N2O3)] 0.2956411 -0.6081858 0.2540349 @ 0.000133571 0.000254166 -0.000242133 -0.000270755 -0.000349831 -0.000022591 0.000402639 0.000390438 0.000197595 0.000210441 0.000029122 -0.000019611 0.000035049 -0.000000882 -0.000120465 -0.000521143 0.000100027 -0.000272075 0.000224571 -0.000007474 0.000061711 -0.000096780 -0.000431320 0.000416948 0.000240265 0.000529109 0.000043971 -0.000339420 -0.000352656 -0.000137903 0.000029389 0.000100526 -0.000069005 0.000023728 -0.000085896 -0.000043427 -0.000031412 0.000032186 -0.000016100 -0.000012552 -0.000021646 0.000009041 0.000046973 -0.000036241 0.000025530 0.000039851 -0.000037273 0.000143741 -0.000020945 0.000001226 -0.000069631 -0.000084457 -0.000021901 0.000062990 0.000020625 -0.000037125 0.000000076 -0.000071145 -0.000023658 0.000049936 0.000016029 0.000013154 -0.000003802 -0.000007070 -0.000033932 0.000009988 0.000032548 -0.000010121 -0.000004783 196.11859999999996 AuxInfo=1/0/N:15,13,14,11,12,10,7,8,9,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:23O1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s3s6;s7;s7;s11;s12;s13s14;s4;s5;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000247078 EM64L-G09RevD.01 28-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H8N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,13,14,11,12,10,7,8,9,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:23O1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s3s6;s7;s7;s11;s12;s13s14;s4;s5;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3004.inp" -scrdir="/scratch/" chk=000247078-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 000247078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000518 0.000186 0.083581 0.017445 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.254908e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 948.9221591366 166 392 166 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 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 0 196.11859999999996 AuxInfo=1/0/N:15,13,14,11,12,10,7,8,9,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:23O1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s3s6;s7;s7;s11;s12;s13s14;s4;s5;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.717651 0.000000 3.664057 5.748781 0.000000 3.574907 2.382332 3.585882 0.000000 2.373940 2.394209 4.475444 2.239840 0.000000 2.535791 3.619196 2.506620 1.468949 2.374273 0.000000 3.129089 4.668412 2.978562 2.534807 3.488589 1.530192 0.000000 1.247231 3.563983 3.410023 2.357992 1.394634 1.585227 2.565409 0.000000 3.573977 1.249399 4.619879 1.392580 1.431691 2.408702 3.538280 2.369829 0.000000 3.123318 4.519300 1.241786 2.452165 3.371221 1.567646 2.605837 2.521736 3.408477 0.000000 3.196521 5.949781 2.975693 3.838934 4.395091 2.549142 1.418540 3.179237 4.759664 3.121517 0.000000 4.309325 4.747892 4.185330 2.888605 4.154661 2.563587 1.416621 3.602648 3.855805 3.754522 2.449549 0.000000 4.407630 7.042866 4.168670 4.984386 5.611189 3.848028 2.449869 4.471095 5.917563 4.459232 1.411481 2.820937 0.000000 5.272124 6.067799 5.102662 4.300848 5.429155 3.861239 2.453718 4.784412 5.223773 4.924465 2.828291 1.412730 2.443070 0.000000 5.318092 7.100605 5.098427 5.176288 6.054439 4.366666 2.836524 5.143266 6.117650 5.213594 2.452824 2.448774 1.413722 1.412780 0.000000 4.545478 2.703012 3.907916 1.018259 3.212747 2.207959 2.956538 3.353422 2.108330 2.892862 4.306848 2.973725 5.319912 4.318228 5.330660 0.000000 2.736961 2.714942 5.354432 3.212392 1.020560 3.367602 4.400180 2.141261 2.152573 4.286052 5.199654 5.027381 6.369448 6.233662 6.825400 4.143848 0.000000 3.624765 4.179550 2.071679 2.541011 3.368550 2.236055 3.551506 2.908613 3.247644 1.119676 4.213993 4.561160 5.561476 5.830516 6.253237 2.910204 4.199699 0.000000 2.771889 6.258318 2.563662 4.196947 4.435164 2.750119 2.182209 3.073754 5.017280 2.913380 1.092478 3.441595 2.173699 3.920692 3.440593 4.781626 5.169856 3.981269 0.000000 4.743865 4.040569 4.694772 2.507514 4.000425 2.779023 2.184612 3.813766 3.368163 4.035372 3.445416 1.095046 3.915673 2.170943 3.436089 2.381402 4.853927 4.619155 4.352422 0.000000 4.897369 8.021589 4.647432 5.959267 6.421327 4.718667 3.439279 5.191104 6.861694 5.137843 2.170693 3.916143 1.095230 3.437049 2.179198 6.335107 7.121580 6.254614 2.495219 5.010826 0.000000 6.232864 6.448164 6.082675 4.920233 6.134527 4.736615 3.443437 5.664449 5.771494 5.844165 3.923712 2.174583 3.438152 1.095453 2.179735 4.790581 6.902212 6.675285 5.016089 2.492649 4.345896 0.000000 6.303578 8.111156 6.074903 6.242623 7.101297 5.462161 3.932026 6.199970 7.166527 6.273646 3.445023 3.441959 2.181266 2.179733 1.095503 6.350015 7.837040 7.323610 4.344442 4.339920 2.513640 2.513608 0.000000 C10H8N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:15,13,14,11,12,10,7,8,9,6,5,4,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1/rA:23O1O1O1NNCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s6;s1s5s6;s2s4s5;s3s6;s7;s7;s11;s12;s13s14;s4;s5;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.9593540 0.4674639 0.4012359 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= 5671 NPrTT= 29742 LenC2= 5287 LenP2D= 18463. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.03D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -719.803731945117 -719.300756513474 0.502975431643 -719.844181492132 -0.543424978658 -720.154717773168 -0.310536281037 -720.152363093637 0.002354679531 -720.148003746009 0.004359347628 -720.162188464905 -0.014184718896 -720.162442153720 -0.000253688815 -720.162450557992 -0.000008404272 -720.162453327982 -0.000002769989 -720.162391615962 0.000061712020 -720.162391704148 -0.000000088186 -720.162391859384 -0.000000155236 -720.162391958670 -0.000000099287 -720.162391978317 -0.000000019647 -720.162391978814 -0.000000000497 -720.162391978976 -0.000000000162 -720.162391978996 -0.000000000020 -720.162391978990 0.000000000006 -720.162391979 19 7.168493953614e+02 -3.579570657783e+03 1.193636711306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406231. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.32D-15 1.39D-09 XBig12= 2.82D+02 7.08D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.32D-15 1.39D-09 XBig12= 8.47D+01 1.46D+00. 69 vectors produced by pass 2 Test12= 8.32D-15 1.39D-09 XBig12= 5.15D-01 1.05D-01. 69 vectors produced by pass 3 Test12= 8.32D-15 1.39D-09 XBig12= 4.39D-04 1.98D-03. 59 vectors produced by pass 4 Test12= 8.32D-15 1.39D-09 XBig12= 1.76D-07 4.12D-05. 12 vectors produced by pass 5 Test12= 8.32D-15 1.39D-09 XBig12= 1.33D-11 3.28D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.39D-09 XBig12= 2.91D-15 8.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 350 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.415 -10.686 125.022 -5.121 9.530 85.538 290.361 -50.968 271.842 -16.310 36.565 157.096 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1146.700S 2018-01-28T23:58:32.000+01:00 -18.80594 -18.78745 -18.77416 -14.07764 -14.06607 -10.06855 -10.05372 -10.02393 -10.00642 -9.94034 -9.92357 -9.91946 -9.91821 -9.91640 -9.91586 -1.01669 -1.00013 -0.99131 -0.92851 -0.86188 -0.79307 -0.73649 -0.68817 -0.67785 -0.62881 -0.61025 -0.57960 -0.56227 -0.53737 -0.50418 -0.48913 -0.47528 -0.46455 -0.44646 -0.42277 -0.41194 -0.40631 -0.40093 -0.39327 -0.38635 -0.38599 -0.37794 -0.36527 -0.33520 -0.32336 -0.31485 -0.27547 -0.27041 -0.26766 -0.24724 -0.24377 -0.23617 -0.22945 -0.11675 -0.08177 -0.05180 -0.04898 -0.01203 0.03076 0.05011 0.07029 0.07908 0.08968 0.10338 0.10516 0.12259 0.12768 0.13548 0.14474 0.15157 0.16293 0.17804 0.18838 0.19758 0.20249 0.21252 0.22180 0.23329 0.25408 0.25759 0.26524 0.26782 0.28256 0.30007 0.30587 0.31561 0.32738 0.33133 0.33659 0.34385 0.35776 0.36425 0.36729 0.38255 0.39123 0.39821 0.40182 0.42486 0.43018 0.43638 0.45350 0.46586 0.47034 0.47494 0.48419 0.49716 0.50670 0.53586 0.54326 0.55847 0.57798 0.58875 0.61196 0.61835 0.63711 0.65401 0.66482 0.67587 0.72080 0.73486 0.74701 0.76603 0.78134 0.79631 0.80810 0.83268 0.83697 0.84932 0.87917 0.88507 0.90564 0.90969 0.92771 0.95120 0.96711 1.01513 1.03194 1.06919 1.08664 1.11602 1.14791 1.17790 1.18504 1.27287 1.31735 1.39690 1.46547 1.50727 1.61262 1.63270 1.70425 22.26733 22.36762 22.41672 22.47947 22.53889 22.54478 22.61763 22.66745 22.67455 22.76594 31.42097 31.48909 41.48203 41.50503 41.52138 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 23 O O O N N C C C C C C C C C C H H H H H H H H -0.177561 -0.213928 -0.125534 -0.451358 -0.397215 0.000593 0.439842 0.170599 0.176477 -0.082672 -0.310019 -0.414810 -0.246467 -0.225273 -0.234014 0.338399 0.360224 0.195170 0.263783 0.238442 0.231651 0.230361 0.233309 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 O O O N N C C C C C C C C C C -0.177561 -0.213928 -0.125534 -0.112959 -0.036992 0.000593 0.439842 0.170599 0.176477 0.112497 -0.046235 -0.176368 -0.014816 0.005088 -0.000705 0.00000 -2.62624897e-01 -6.17973933e-01 -2.66436470e-01 1.59415194e+02 -1.06862651e+01 1.25021898e+02 -5.12136602e+00 9.53007767e+00 8.55384493e+01 -5.2880 -0.0009 -0.0009 -0.0004 6.8148 9.3016 28.5542 47.8594 58.2668 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2665 47.7486 58.2538 94.2513 151.2602 159.0848 211.8326 244.9952 288.5521 325.7786 379.3202 403.9045 424.1269 472.1509 506.4603 538.2700 595.8560 606.5045 615.0069 643.4984 682.1711 695.9823 708.1108 712.7116 727.4802 769.1889 848.6297 879.5986 920.9505 961.0846 975.3755 985.0494 990.3401 996.4806 1002.8889 1034.7659 1079.2616 1120.2630 1168.8813 1176.9199 1198.8802 1215.2862 1304.3614 1316.9488 1325.6283 1355.7859 1375.8521 1383.3824 1436.2537 1484.5203 1592.7239 1610.9938 1650.2249 1695.5048 1731.4597 2889.8934 3129.5201 3139.8595 3152.0137 3165.6997 3188.0131 3585.4115 3604.3259 5.6143 4.5715 6.8488 6.4962 6.3526 8.6739 3.3461 4.9584 7.6190 6.2862 7.4907 2.8363 7.9431 4.2301 1.2403 3.7679 4.1794 10.2051 6.3371 1.3052 4.6719 3.5727 2.0770 5.0826 5.9909 2.1593 1.2466 3.0721 1.4483 3.7651 1.3908 6.9779 6.1912 1.6239 1.9784 2.1491 1.9970 2.7746 4.6875 1.1025 1.1168 3.4249 5.9454 1.7103 1.3454 1.4703 1.3409 7.6114 2.2311 2.2048 6.1323 6.0306 9.9319 8.8253 9.7263 1.0874 1.0850 1.0888 1.0939 1.0993 1.0960 1.0802 1.0802 0.0026 0.0061 0.0137 0.0340 0.0856 0.1293 0.0885 0.1753 0.3738 0.3931 0.6350 0.2726 0.8418 0.5556 0.1874 0.6432 0.8743 2.2118 1.4122 0.3184 1.2809 1.0196 0.6136 1.5211 1.8680 0.7527 0.5289 1.4004 0.7237 2.0491 0.7796 3.9893 3.5776 0.9500 1.1724 1.3558 1.3705 2.0516 3.7734 0.8998 0.9458 2.9803 5.9598 1.7477 1.3929 1.5924 1.4955 8.5822 2.7116 2.8628 9.1654 9.2214 15.9356 14.9478 17.1800 5.3504 6.2609 6.3244 6.4034 6.4911 6.5628 8.1817 8.2680 5.4835 0.1787 0.6148 0.6727 4.2613 2.9540 2.6619 0.8863 8.3909 1.8972 7.3803 0.3311 4.8551 10.7618 97.1956 4.4780 12.4031 5.7082 1.0200 202.8299 3.1980 4.4443 92.2890 37.4274 44.7992 18.2125 0.3125 21.9562 1.3438 16.7862 0.5697 25.0211 3.3041 10.3018 18.9134 10.0623 12.1588 6.2853 91.5117 6.7531 2.5248 9.7896 254.8689 9.3689 7.2063 1.7283 17.1838 0.6132 20.7564 18.3652 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