Gaussian 09 GINC-KIMIK2022 CBGUSER 000224588 EM64L-G09RevD.01 2-Dec-2017 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 178.12649999999996 0 1 AuxInfo=1/0/N:11,12,13,8,9,7,5,6,14,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:23O1N2N2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s6;s2s3;s7;s8;s9s12;s1s4s10;s8;s9;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22824.inp" -scrdir="/scratch/" chk=000224588.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 000224588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 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 2 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 11 11 11 12 12 13 14 6 10 7 10 14 22 23 6 7 8 9 11 12 15 13 16 14 17 18 19 13 20 21 1.2117 1.396 1.3302 1.3383 1.3954 1.3889 1.0047 1.0091 1.4247 1.4483 1.4248 1.4304 1.4903 1.3746 1.09 1.3727 1.0924 1.5254 1.1055 1.0995 1.1008 1.4255 1.0898 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 14 14 22 6 6 7 2 2 5 3 3 5 5 5 12 6 6 13 2 2 3 7 7 7 17 17 18 8 8 13 9 9 12 1 1 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 10 10 22 23 23 7 8 8 5 9 9 5 11 11 12 15 15 13 16 16 3 14 14 17 18 19 18 19 19 13 20 20 12 21 21 4 10 10 116.7939 117.569 122.7713 119.5135 116.5868 116.9679 118.7057 124.3262 121.1647 118.6493 120.1857 121.1381 117.4817 121.3797 120.3004 119.0221 120.6774 119.396 118.3211 122.282 126.3351 118.6981 114.9505 111.7935 111.7276 111.3057 107.018 106.6112 108.1223 120.6807 120.7145 118.6047 120.7306 120.5986 118.6708 122.4561 123.3262 114.2085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 10 10 7 7 22 22 23 23 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 3 3 3 5 5 5 5 5 15 15 6 6 16 16 2 2 3 3 8 8 20 20 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 10 10 7 7 10 10 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 5 9 3 14 5 11 2 14 1 10 1 10 2 9 2 9 3 11 3 11 12 15 12 15 13 16 13 16 17 18 19 17 18 19 13 20 13 20 12 21 12 21 1 4 1 4 9 21 9 21 0.3849 -179.4306 -1.8768 176.5788 -0.8039 179.4641 2.1174 -176.3884 -172.0721 8.9934 -4.6366 176.4289 0.7058 -179.4815 -179.4456 0.3671 -0.4712 179.2503 179.6896 -0.5889 -0.2531 179.661 179.5835 -0.5024 179.5354 -0.1243 -0.2819 -179.9416 0.7913 120.7017 -118.3133 -178.94 -59.0297 61.9554 0.0528 179.9512 -179.8599 0.0386 0.0774 -179.8119 179.7231 -0.1662 -78.4475 100.4766 100.1804 -80.8956 0.0374 179.9287 -179.8632 0.0282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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= 5253 NPrTT= 27349 LenC2= 4885 LenP2D= 16974. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.18D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00492 0.00879 0.01371 0.01609 0.01673 0.01737 0.01813 0.01926 0.01950 0.02034 0.02089 0.02096 0.02161 0.02164 0.02259 0.02803 0.03568 0.04757 0.07224 0.07450 0.13711 0.15157 0.15952 0.15999 0.16000 0.16000 0.16032 0.16065 0.16816 0.22001 0.22299 0.23259 0.24236 0.24572 0.24748 0.25032 0.25247 0.25621 0.27230 0.32760 0.33139 0.33625 0.33783 0.34536 0.34673 0.34815 0.34875 0.36067 0.36256 0.38231 0.39198 0.40535 0.42075 0.44521 0.45600 0.46145 0.46488 0.47244 0.48374 0.51964 0.56114 0.56720 0.74760 RFO step: Lambda=-4.36574856D-07. 1 2 3 0.00177551 0.00000303 0.00000000 0.00000188 0.00000065 0.00000065 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 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 2.38562 2.62820 2.53236 2.54954 2.63943 2.61066 1.93210 1.92360 2.73478 2.73622 2.70133 2.70062 2.85423 2.64329 2.06924 2.64115 2.06708 2.88828 2.07877 2.08995 2.09006 2.70479 2.06994 2.06965 2.03236 2.06750 2.06689 2.08056 2.13574 2.03671 2.08015 2.16633 2.12516 2.06907 2.08896 2.10300 2.05253 2.12765 2.09670 2.09222 2.09427 2.09313 2.05436 2.13570 2.20163 2.06445 2.01711 1.90938 1.94341 1.94268 1.89768 1.89717 1.87228 2.10370 2.09437 2.08511 2.10373 2.09464 2.08481 2.17030 2.15262 1.96026 0.00045 -3.14125 -0.00169 -3.14076 0.00014 -3.14156 0.00142 3.14055 -3.14100 0.00165 -0.00040 -3.14094 0.00090 -3.14058 -3.14113 0.00057 -0.00119 3.14052 3.14086 -0.00061 -0.00036 3.14145 3.14076 -0.00062 3.14124 -0.00016 -0.00045 3.14133 0.00562 2.10364 -2.09131 -3.13609 -1.03806 1.05017 0.00003 -3.14140 3.14141 -0.00003 0.00013 -3.14148 3.14152 -0.00009 -0.00435 3.13619 3.13950 -0.00314 0.00009 -3.14149 3.14152 -0.00005 -0.00015 -0.00013 -0.00003 -0.00012 -0.00009 -0.00008 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00005 0.00003 0.00000 0.00001 0.00000 -0.00010 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00006 -0.00010 -0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00002 -0.00008 0.00005 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00015 -0.00004 -0.00011 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00015 0.00001 -0.00016 -0.00001 -0.00001 0.00003 -0.00005 0.00000 0.00001 -0.00003 0.00006 0.00003 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00008 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00021 -0.00003 -0.00020 -0.00001 0.00002 0.00003 0.00005 -0.00004 0.00019 0.00004 0.00004 -0.00016 0.00001 0.00004 0.00000 0.00001 -0.00039 0.00004 0.00003 0.00005 0.00010 0.00002 0.00002 -0.00004 -0.00019 -0.00027 -0.00032 0.00059 -0.00003 -0.00004 0.00007 -0.00001 -0.00004 0.00005 0.00007 0.00003 -0.00011 0.00003 -0.00012 0.00009 -0.00001 -0.00005 0.00006 0.00019 -0.00012 -0.00008 0.00001 -0.00007 0.00013 -0.00001 -0.00011 0.00004 -0.00001 0.00004 -0.00003 -0.00003 0.00004 -0.00001 0.00005 -0.00001 -0.00004 -0.00042 -0.00028 0.00069 -0.00120 -0.00007 0.00004 -0.00045 0.00139 -0.00036 -0.00086 -0.00043 -0.00094 -0.00004 -0.00018 0.00009 -0.00005 0.00029 0.00017 0.00015 0.00003 0.00005 -0.00009 0.00020 0.00006 -0.00010 -0.00002 0.00004 0.00011 0.00021 0.00017 0.00026 0.00033 0.00029 0.00037 -0.00005 -0.00013 0.00009 0.00001 -0.00003 -0.00005 -0.00011 -0.00013 0.00376 0.00426 0.00207 0.00257 0.00004 0.00006 0.00012 0.00014 -0.00037 0.00005 -0.00004 0.00003 -0.00013 -0.00018 0.00002 -0.00004 0.00001 -0.00013 -0.00005 -0.00014 0.00007 0.00005 -0.00004 0.00002 0.00000 0.00028 -0.00004 -0.00003 -0.00002 -0.00013 -0.00001 -0.00001 -0.00013 -0.00015 0.00003 0.00060 -0.00064 0.00009 -0.00005 -0.00003 -0.00007 0.00000 0.00007 0.00002 -0.00028 0.00026 -0.00001 0.00014 -0.00013 -0.00003 0.00012 -0.00009 0.00024 -0.00005 -0.00019 -0.00010 -0.00013 -0.00011 0.00005 0.00024 0.00007 0.00002 -0.00007 0.00005 0.00001 -0.00008 0.00007 0.00046 -0.00001 -0.00045 0.00000 0.00011 0.00054 -0.00005 0.00012 -0.00011 -0.00062 -0.00003 -0.00029 -0.00087 0.00094 0.00036 -0.00042 -0.00053 -0.00017 -0.00028 0.00035 0.00059 0.00009 0.00033 0.00019 0.00003 0.00045 0.00030 0.00013 -0.00005 0.00024 0.00006 -0.00073 -0.00082 -0.00089 -0.00097 -0.00106 -0.00113 -0.00004 -0.00006 0.00011 0.00009 -0.00009 0.00000 0.00009 0.00018 0.00018 0.00075 -0.00036 0.00021 -0.00001 -0.00010 0.00001 -0.00008 -0.00025 -0.00016 -0.00007 -0.00016 -0.00014 -0.00016 0.00005 0.00000 -0.00003 0.00006 -0.00001 -0.00010 -0.00009 0.00006 0.00000 0.00002 0.00001 -0.00011 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00017 -0.00034 -0.00023 0.00028 -0.00005 0.00006 -0.00010 0.00003 -0.00008 -0.00005 0.00012 0.00010 -0.00025 0.00015 0.00002 0.00002 -0.00004 -0.00004 0.00007 -0.00003 0.00043 -0.00016 -0.00027 -0.00009 -0.00020 0.00002 0.00004 0.00013 0.00011 0.00001 -0.00003 0.00002 -0.00002 -0.00004 0.00006 0.00051 -0.00002 -0.00049 -0.00042 -0.00017 0.00124 -0.00125 0.00005 -0.00007 -0.00107 0.00136 -0.00065 -0.00173 0.00050 -0.00058 -0.00046 -0.00071 -0.00008 -0.00033 0.00064 0.00076 0.00024 0.00036 0.00024 -0.00005 0.00065 0.00036 0.00003 -0.00007 0.00027 0.00017 -0.00052 -0.00066 -0.00064 -0.00064 -0.00077 -0.00075 -0.00009 -0.00019 0.00020 0.00010 -0.00012 -0.00005 -0.00002 0.00006 0.00394 0.00501 0.00171 0.00278 0.00003 -0.00004 0.00013 0.00006 2.38537 2.62803 2.53229 2.54938 2.63929 2.61050 1.93215 1.92360 2.73475 2.73628 2.70132 2.70052 2.85414 2.64335 2.06924 2.64118 2.06709 2.88817 2.07877 2.08994 2.09008 2.70476 2.06995 2.06967 2.03220 2.06716 2.06665 2.08084 2.13569 2.03677 2.08005 2.16636 2.12508 2.06902 2.08908 2.10310 2.05229 2.12780 2.09672 2.09223 2.09423 2.09309 2.05442 2.13567 2.20206 2.06429 2.01684 1.90928 1.94321 1.94270 1.89772 1.89730 1.87239 2.10371 2.09434 2.08513 2.10372 2.09460 2.08487 2.17081 2.15261 1.95977 0.00003 -3.14142 -0.00046 3.14117 0.00019 3.14156 0.00035 -3.14128 3.14154 -0.00008 0.00010 -3.14152 0.00044 -3.14129 -3.14121 0.00024 -0.00055 3.14128 3.14110 -0.00025 -0.00012 3.14140 3.14141 -0.00026 3.14127 -0.00023 -0.00018 3.14150 0.00510 2.10299 -2.09195 -3.13673 -1.03884 1.04941 -0.00006 3.14159 -3.14158 0.00007 0.00000 -3.14153 3.14150 -0.00003 -0.00042 3.14120 3.14121 -0.00036 0.00012 -3.14153 -3.14153 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000044 0.008427 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.649090e-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 R24 1 2 2 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 11 11 11 12 12 13 14 6 10 7 10 14 22 23 6 7 8 9 11 12 15 13 16 14 17 18 19 13 20 21 1.2624 1.3908 1.3401 1.3492 1.3967 1.3815 1.0224 1.0179 1.4472 1.4479 1.4295 1.4291 1.5104 1.3988 1.095 1.3976 1.0939 1.5284 1.1 1.106 1.106 1.4313 1.0954 1.0952 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A37 A38 6 7 14 14 22 6 6 7 2 2 5 3 3 5 5 5 12 6 6 13 2 2 3 7 7 7 17 17 18 8 8 13 9 9 12 1 1 4 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 10 10 22 23 23 7 8 8 5 9 9 5 11 11 12 15 15 13 16 16 3 14 14 17 18 19 18 19 19 13 20 20 12 21 21 4 10 10 116.4459 118.4592 118.424 119.2074 122.3686 116.6949 119.1837 124.1214 121.7627 118.5489 119.6884 120.4932 117.6015 121.9053 120.1321 119.8752 119.9927 119.9275 117.7059 122.3666 126.144 118.2842 115.5717 109.3992 111.3491 111.3072 108.7288 108.7001 107.2736 120.5333 119.9984 119.4683 120.535 120.0141 119.4508 124.349 123.3362 112.3148 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 10 10 6 6 10 10 7 7 22 22 23 23 7 7 8 8 6 6 8 8 6 6 7 7 2 2 5 5 3 3 3 5 5 5 5 5 15 15 6 6 16 16 2 2 3 3 8 8 20 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 10 10 7 7 10 10 14 14 14 14 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 5 9 3 14 5 11 2 14 1 10 1 10 2 9 2 9 3 11 3 11 12 15 12 15 13 16 13 16 17 18 19 17 18 19 13 20 13 20 12 21 12 21 1 4 1 4 9 21 9 0.026 -179.9801 -0.097 180.0475 0.0082 180.0017 0.0815 -180.0595 180.034 0.0946 -0.0232 -179.9626 0.0517 -179.9421 -179.9735 0.0327 -0.0684 179.9384 179.9582 -0.035 -0.0207 179.9919 179.9522 -0.0353 179.9799 -0.0092 -0.0261 179.9848 0.3222 120.5299 -119.8232 -179.6844 -59.4767 60.1702 0.0019 180.0109 -180.0106 -0.0016 0.0072 -179.9936 179.9958 -0.005 -0.2495 179.6906 179.8798 -0.1801 0.0051 -179.9941 -180.0039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 0 178.12649999999996 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5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13245 0.85924 0.97475 0.83621 1.26720 1.02814 1.11355 0.38759 0.34261 0.25330 1.15976 0.83024 0.89032 0.75547 0.94432 1.14592 0.83539 -0.07032 0.22764 0.26860 1.15978 0.83024 0.89086 0.75184 1.04797 1.03814 0.83934 0.09114 0.09073 0.28704 1.15915 0.83128 0.83281 0.70591 0.99075 1.15729 0.99711 0.21208 0.50629 0.20500 1.17429 0.81382 0.75241 0.44138 0.92567 0.91748 0.79152 -0.07887 -0.13857 0.21605 1.17437 0.81383 0.76657 0.37287 0.87428 0.93635 0.77561 -0.02047 0.01065 0.20940 1.17445 0.81387 0.77611 0.33322 0.88765 0.93716 0.72183 0.06404 -0.05349 0.19812 1.17434 0.81397 0.75309 0.55310 0.91645 0.95453 0.76057 0.03682 0.14266 0.23719 1.17438 0.81399 0.75669 0.54237 0.92840 0.94383 0.74966 0.02570 0.19166 0.21750 1.17440 0.81403 0.77973 0.39413 0.92714 0.85735 0.77115 0.05659 0.22174 0.23928 1.17415 0.81427 0.72437 0.71740 0.95096 0.87782 0.92688 0.26064 0.15809 0.19520 1.17438 0.81408 0.75561 0.53338 0.95121 0.91685 0.75238 0.15096 -0.03248 0.23158 1.17440 0.81410 0.75873 0.52043 0.94214 0.92846 0.74529 0.03857 0.04365 0.23464 1.17448 0.81394 0.79543 0.22121 0.90581 0.75518 0.84643 0.16155 0.13364 0.02886 0.51821 0.23166 0.51140 0.21740 0.50408 0.22712 0.50851 0.25693 0.50731 0.25297 0.51761 0.24560 0.51675 0.24266 0.49883 0.17927 0.49447 0.17336 -4.0762 -2.3776 3.7049 5.9995 -69.6209 -76.0483 -85.1528 -3.4257 13.3655 1.9016 7.3198 0.8924 -8.2121 -3.4257 13.3655 1.9016 -9.1443 27.5982 39.7234 -30.1748 6.0325 65.7369 -3.0611 3.9596 11.2277 0.2528 -2184.8569 -930.9221 -222.6679 -46.2722 277.9574 1.3195 -20.3105 141.0917 -29.7724 -599.3658 -527.8226 -210.1380 11.4995 32.1916 -8.0179 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12649999999996 AuxInfo=1/0/N:11,12,13,8,9,7,5,6,14,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:23O1N2N2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s6;s2s3;s7;s8;s9s12;s1s4s10;s8;s9;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.859915 0.000000 3.652176 2.440196 0.000000 2.338873 3.642439 2.655911 0.000000 5.105849 2.479438 2.428853 4.937950 0.000000 4.247999 1.390782 2.785741 4.738685 1.447184 0.000000 4.804838 2.831949 1.349158 4.003601 1.447944 2.464466 0.000000 6.501941 3.765723 3.756903 6.339665 1.429483 2.480974 2.542061 0.000000 5.140781 2.424124 4.214833 6.028607 2.487037 1.429106 3.781202 2.852035 0.000000 2.459769 1.340067 1.396728 2.418275 2.749554 2.321658 2.359457 4.177555 3.627646 0.000000 6.097171 4.341029 2.447404 4.847976 2.586413 3.875585 1.510396 3.049679 5.070892 3.735686 0.000000 7.085297 4.228295 4.878891 7.319231 2.451016 2.837831 3.803551 1.398771 2.456578 4.989787 4.447786 0.000000 6.499539 3.702602 5.062875 7.185761 2.843529 2.447189 4.289229 2.457537 1.397639 4.768766 5.293209 1.431313 0.000000 1.262418 2.464319 2.475845 1.381503 4.277051 3.730466 3.723561 5.705647 4.888341 1.528414 4.917676 6.488363 6.144054 0.000000 7.265501 4.662896 4.136833 6.791051 2.191302 3.476019 2.798253 1.094995 3.946993 4.847474 2.716335 2.164922 3.450251 6.348631 0.000000 4.931198 2.614635 4.818620 6.225841 3.464043 2.166209 4.629905 3.945477 1.093854 3.946786 6.010888 3.463790 2.187868 4.954381 5.040472 0.000000 6.045437 4.787626 2.505856 4.423745 3.480418 4.606990 2.143619 4.124364 5.911674 3.901542 1.100039 5.517548 6.280319 4.799583 3.811305 6.773000 0.000000 6.759256 4.869447 3.191195 5.576635 2.908436 4.252668 2.172708 3.039233 5.311178 4.392685 1.105952 4.380873 5.358319 5.611497 2.514380 6.296058 1.792898 0.000000 6.754067 4.869074 3.186672 5.571290 2.912365 4.255362 2.172228 3.047258 5.316009 4.389131 1.106010 4.389480 5.365492 5.606409 2.524025 6.300141 1.792622 1.781237 0.000000 8.180659 5.323383 5.864337 8.365186 3.445430 3.933085 4.701461 2.165288 3.440705 6.064345 5.105689 1.095363 2.188839 7.571348 2.493804 4.364224 6.202939 4.906280 4.916054 0.000000 7.278448 4.585894 6.131544 8.159828 3.938620 3.442375 5.384430 3.441488 2.164314 5.744168 6.364070 2.188526 1.095214 7.049937 4.343745 2.531176 7.365365 6.384036 6.391733 2.508658 0.000000 3.229241 3.837458 2.165872 1.022423 4.588300 4.695140 3.437242 5.919461 6.078619 2.502029 4.037222 7.032851 7.100302 2.073296 6.225222 6.448641 3.489348 4.777887 4.772653 8.029143 8.132502 0.000000 2.595078 4.509634 3.669100 1.017925 5.950134 5.685348 5.014381 7.355647 6.926356 3.368352 5.793026 8.316884 8.129419 2.077777 7.805732 7.032053 5.276596 6.512809 6.507125 9.369756 9.076800 1.787703 0.000000 1.3204518 0.4923664 0.3594543 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4885 LenP2D= 16985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.19D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -624.886430855290 -624.677661261244 0.208769594046 -624.985663198578 -0.308001937334 -625.032667677417 -0.047004478839 -625.124206997894 -0.091539320477 -625.143315429301 -0.019108431407 -625.145863563353 -0.002548134052 -625.146117920795 -0.000254357442 -625.146169361629 -0.000051440834 -625.146174037995 -0.000004676366 -625.146147337457 0.000026700537 -625.146146125820 0.000001211637 -625.146147660501 -0.000001534681 -625.146147658447 0.000000002053 -625.146147683094 -0.000000024646 -625.146147686469 -0.000000003375 -625.146147686554 -0.000000000086 -625.146147686569 -0.000000000015 -625.146147686569 0.000000000000 -625.146147687 19 6.227093659485e+02 -3.090867539203e+03 1.026106069955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60368811e+00 -9.35423510e-01 1.45760928e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.024351062 0.023303374 -0.065390458 -0.004194019 0.009220568 -0.000583507 0.012601082 0.004315518 -0.001362668 -0.004430114 -0.002117685 -0.003717328 -0.000262170 -0.007127187 -0.001381034 0.009103741 0.012399109 0.000225458 -0.005236186 0.002642522 0.001141723 0.008379381 -0.015952612 -0.001961962 0.019406652 0.003549247 -0.001157592 0.001446641 -0.009969400 0.002955407 0.002603814 -0.015098946 -0.001824028 -0.013080478 0.009755503 0.001918859 -0.018197771 0.000584866 0.001694183 -0.019762412 -0.018025020 0.061754566 -0.002133120 -0.002791206 -0.000039455 0.001367533 0.000406224 -0.000127156 0.000406833 0.005755584 0.000446420 -0.004322914 -0.000671320 0.002673821 -0.004308941 -0.000144218 -0.001621532 -0.003584545 -0.001694307 0.000124668 -0.001294040 0.002590207 0.000295259 -0.008812210 -0.004252297 0.010001415 0.009952183 0.003321477 -0.004065060 0.065390458 0.013566795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -625.162471497562 -625.162588778202 -0.000117280640 -625.162585886976 0.000002891225 -625.162589660026 -0.000003773050 -625.162494732603 0.000094927423 -625.162494096067 0.000000636536 -625.162494984754 -0.000000888688 -625.162494957141 0.000000027613 -625.162495008909 -0.000000051768 -625.162495010516 -0.000000001608 -625.162495010579 -0.000000000062 -625.162495010597 -0.000000000019 -625.162495010587 0.000000000010 -625.162495011 13 6.222090627440e+02 -3.084880673703e+03 1.023416464932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 939524096 MDV= 860533072 LenX= 860533072 LenY= 860507667 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.724973 -14.021926 -14.016306 -14.009645 -9.999321 -9.982450 -9.981848 -9.966168 -9.945866 -9.936575 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0.05556 0.03459 0.23868 1.17455 0.81404 0.79189 0.23832 0.88970 0.85356 0.74076 0.16458 0.01849 0.16407 0.51572 0.23873 0.51000 0.21408 0.50687 0.23543 0.50553 0.25622 0.50545 0.25599 0.51482 0.25043 0.51441 0.24571 0.47835 0.16810 0.48938 0.18125 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 N N N C C C C C C C C C C H H H H H H H H H -0.227513 0.045931 -0.094578 -0.607781 0.193153 0.079461 0.142480 -0.345161 -0.327879 -0.189369 -0.781270 -0.242834 -0.208202 0.150044 0.245551 0.275926 0.257700 0.238246 0.238557 0.234748 0.239875 0.353551 0.329364 0.00000 -1.80954345e+00 -2.02627719e+00 1.89316319e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5994 -5.1503 0.0481 6.9052 -69.7095 -78.9958 -83.6735 -14.3543 0.0508 0.0700 7.7501 -1.5362 -6.2139 -14.3543 0.0508 0.0700 -14.0976 -13.0443 0.5532 -40.1445 -40.4880 0.6615 4.7222 2.4522 0.4940 0.3495 -2209.1075 -1048.7621 -92.8985 -216.4366 4.6661 -73.5096 1.9649 5.7362 1.6650 -649.9812 -502.0495 -204.1486 1.6456 2.4837 12.5708 0 -625.162495 4.311E-9 5.063E-5 5.7620301,-1.1421388,-4.6198914,-10.6720891,0.0377786,0.0520629 C01 [X(C10H9N3O1)] -1.8095435 -2.0262772 0.0189316 @ -0.000104152 -0.000121607 -0.000025368 -0.000035071 0.000030783 -0.000084395 0.000059046 -0.000045335 -0.000012420 -0.000105052 0.000051662 -0.000039311 0.000039348 0.000000282 -0.000005572 0.000042771 0.000019567 0.000003223 0.000052717 0.000045419 -0.000024904 0.000014798 0.000003833 0.000025953 0.000065903 -0.000007506 -0.000009206 -0.000142221 -0.000120516 0.000171995 0.000043824 0.000007815 -0.000012120 -0.000018065 0.000025515 -0.000005915 -0.000020904 -0.000021579 0.000005240 0.000119997 0.000133996 0.000044414 -0.000000333 -0.000005062 -0.000005901 -0.000012498 0.000005172 -0.000002522 0.000010259 0.000010676 -0.000005197 0.000013449 0.000020458 0.000012607 -0.000007045 0.000001829 -0.000012769 -0.000004588 -0.000009018 -0.000006804 0.000002549 0.000009901 0.000000308 -0.000022057 -0.000018954 -0.000004336 0.000007325 -0.000017334 -0.000007000 178.12649999999996 AuxInfo=1/0/N:11,12,13,8,9,7,5,6,14,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:23O1N2N2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s6;s2s3;s7;s8;s9s12;s1s4s10;s8;s9;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000224588 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12649999999996 0 1 AuxInfo=1/0/N:11,12,13,8,9,7,5,6,14,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:23O1N2N2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s6;s2s3;s7;s8;s9s12;s1s4s10;s8;s9;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12923.inp" -scrdir="/scratch/" chk=000224588-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 000224588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 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| 0.000165 0.000051 0.010289 0.003225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.271513e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.0926994716 158 372 158 49 49 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 0 178.12649999999996 AuxInfo=1/0/N:11,12,13,8,9,7,5,6,14,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:23O1N2N2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s6;s2s3;s7;s8;s9s12;s1s4s10;s8;s9;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.859915 0.000000 3.652176 2.440196 0.000000 2.338874 3.642440 2.655911 0.000000 5.105849 2.479438 2.428853 4.937950 0.000000 4.247999 1.390782 2.785741 4.738685 1.447184 0.000000 4.804838 2.831949 1.349158 4.003601 1.447943 2.464466 0.000000 6.501941 3.765723 3.756903 6.339665 1.429483 2.480974 2.542061 0.000000 5.140781 2.424124 4.214833 6.028607 2.487037 1.429106 3.781201 2.852035 0.000000 2.459769 1.340067 1.396727 2.418276 2.749554 2.321658 2.359456 4.177555 3.627646 0.000000 6.097171 4.341029 2.447404 4.847975 2.586413 3.875585 1.510395 3.049679 5.070892 3.735685 0.000000 7.085296 4.228295 4.878891 7.319231 2.451016 2.837831 3.803550 1.398771 2.456578 4.989786 4.447785 0.000000 6.499539 3.702601 5.062874 7.185760 2.843529 2.447188 4.289228 2.457536 1.397638 4.768765 5.293208 1.431313 0.000000 1.262417 2.464319 2.475845 1.381503 4.277051 3.730466 3.723560 5.705646 4.888341 1.528414 4.917676 6.488362 6.144053 0.000000 7.265500 4.662896 4.136833 6.791051 2.191302 3.476018 2.798253 1.094996 3.946993 4.847474 2.716334 2.164922 3.450251 6.348630 0.000000 4.931198 2.614635 4.818619 6.225842 3.464042 2.166208 4.629904 3.945476 1.093854 3.946786 6.010887 3.463790 2.187867 4.954381 5.040471 0.000000 6.045437 4.787626 2.505857 4.423745 3.480417 4.606990 2.143619 4.124364 5.911674 3.901542 1.100039 5.517547 6.280319 4.799582 3.811304 6.773000 0.000000 6.759256 4.869447 3.191196 5.576635 2.908435 4.252668 2.172708 3.039233 5.311178 4.392684 1.105953 4.380873 5.358318 5.611497 2.514379 6.296057 1.792899 0.000000 6.754067 4.869074 3.186673 5.571290 2.912365 4.255362 2.172229 3.047258 5.316009 4.389131 1.106010 4.389480 5.365491 5.606410 2.524025 6.300140 1.792623 1.781238 0.000000 8.180658 5.323383 5.864337 8.365186 3.445430 3.933085 4.701460 2.165288 3.440705 6.064344 5.105688 1.095363 2.188839 7.571348 2.493804 4.364223 6.202939 4.906279 4.916054 0.000000 7.278447 4.585894 6.131544 8.159828 3.938620 3.442375 5.384429 3.441488 2.164314 5.744168 6.364070 2.188527 1.095215 7.049936 4.343745 2.531175 7.365365 6.384036 6.391733 2.508658 0.000000 3.229241 3.837458 2.165872 1.022423 4.588299 4.695140 3.437242 5.919461 6.078619 2.502029 4.037222 7.032851 7.100301 2.073297 6.225222 6.448641 3.489348 4.777887 4.772653 8.029143 8.132502 0.000000 2.595078 4.509634 3.669099 1.017924 5.950133 5.685347 5.014381 7.355647 6.926356 3.368352 5.793025 8.316883 8.129418 2.077777 7.805731 7.032052 5.276595 6.512808 6.507125 9.369756 9.076799 1.787703 0.000000 C10H9N3O 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 0 178.12649999999996 AuxInfo=1/0/N:11,12,13,8,9,7,5,6,14,10,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.1/rA:23O1N2N2NC3C3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s2s5;s3s5;s5;s6;s2s3;s7;s8;s9s12;s1s4s10;s8;s9;s11;s11;s11;s12;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3204520 0.4923665 0.3594544 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4885 LenP2D= 16985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.19D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -624.907907409048 -624.318170826323 0.589736582726 -624.833041206035 -0.514870379712 -625.088904741803 -0.255863535768 -625.136061585080 -0.047156843278 -625.157164211161 -0.021102626081 -625.162083208876 -0.004918997714 -625.162449220056 -0.000366011181 -625.162563137177 -0.000113917121 -625.162584866117 -0.000021728941 -625.162491300996 0.000093565121 -625.162487387149 0.000003913848 -625.162491875686 -0.000004488538 -625.162491990893 -0.000000115207 -625.162492024832 -0.000000033939 -625.162492033285 -0.000000008453 -625.162492033462 -0.000000000177 -625.162492033495 -0.000000000033 -625.162492033503 -0.000000000009 -625.162492034 19 6.222090832183e+02 -3.084880792763e+03 1.023416518039e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 939524096 MDV= 860532812 LenX= 860532812 LenY= 860507407 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912349. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.42D-15 1.39D-09 XBig12= 5.17D+02 1.42D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.42D-15 1.39D-09 XBig12= 1.65D+02 2.23D+00. 69 vectors produced by pass 2 Test12= 7.42D-15 1.39D-09 XBig12= 8.95D-01 1.34D-01. 69 vectors produced by pass 3 Test12= 7.42D-15 1.39D-09 XBig12= 5.51D-04 3.04D-03. 56 vectors produced by pass 4 Test12= 7.42D-15 1.39D-09 XBig12= 9.30D-08 4.44D-05. 11 vectors produced by pass 5 Test12= 7.42D-15 1.39D-09 XBig12= 1.31D-11 4.73D-07. 2 vectors produced by pass 6 Test12= 7.42D-15 1.39D-09 XBig12= 1.39D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 345 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.998 9.094 146.891 -0.001 0.003 56.051 397.847 20.804 335.347 0.057 -0.023 86.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT991.400S Sat Dec 2 05:58:04 2017 -18.72497 -14.02193 -14.01631 -14.00965 -9.99932 -9.98245 -9.98185 -9.96617 -9.94587 -9.93657 -9.93557 -9.93480 -9.92730 -9.91439 -0.94168 -0.91644 -0.83872 -0.81778 -0.79881 -0.72976 -0.70279 -0.67710 -0.62715 -0.59903 -0.55973 -0.53739 -0.51149 -0.49244 -0.48000 -0.44965 -0.43594 -0.41946 -0.41231 -0.40448 -0.38671 -0.38449 -0.36382 -0.35760 -0.34976 -0.33787 -0.33275 -0.32254 -0.29719 -0.26643 -0.25981 -0.23488 -0.21971 -0.21116 -0.19313 -0.11168 -0.08923 -0.04195 -0.01559 0.04829 0.07012 0.08247 0.08783 0.10813 0.11139 0.11463 0.11986 0.13387 0.13777 0.15264 0.16040 0.17024 0.18405 0.19057 0.20720 0.22580 0.22837 0.23094 0.23891 0.24260 0.25349 0.25686 0.26943 0.27705 0.28531 0.30473 0.31431 0.32060 0.32360 0.34037 0.34844 0.35581 0.36234 0.36390 0.37398 0.38585 0.38705 0.39094 0.41266 0.42157 0.43344 0.43464 0.45161 0.45402 0.47039 0.47776 0.49298 0.51481 0.52303 0.52849 0.54838 0.58093 0.59845 0.60274 0.60371 0.63372 0.65889 0.66607 0.70214 0.71012 0.72631 0.78208 0.80736 0.81300 0.82824 0.83188 0.85950 0.89424 0.91423 0.93253 0.94713 0.97086 0.97454 1.00661 1.01727 1.04923 1.04967 1.09807 1.11837 1.13409 1.14926 1.15646 1.18780 1.25828 1.32069 1.35490 1.42322 1.45132 1.50025 1.70846 22.28170 22.41692 22.49440 22.54626 22.56921 22.58459 22.61715 22.65759 22.68067 22.75032 31.45664 31.51904 31.55886 41.56872 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 N N N C C C C C C C C C C H H H H H H H H H -0.227514 0.045925 -0.094570 -0.607779 0.193166 0.079470 0.142470 -0.345180 -0.327881 -0.189366 -0.781268 -0.242834 -0.208201 0.150047 0.245552 0.275926 0.257699 0.238246 0.238556 0.234749 0.239873 0.353550 0.329364 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 O N N N C C C C C C C C C C -0.227514 0.045925 -0.094570 0.075136 0.193166 0.079470 0.142470 -0.099628 -0.051956 -0.189366 -0.046766 -0.008085 0.031672 0.150047 0.00000 -1.82550182e+00 2.01200116e+00 -4.25804811e-03 1.99997586e+02 9.09438450e+00 1.46891479e+02 -7.33909888e-04 3.37630792e-03 5.60506653e+01 -0.0006 -0.0002 0.0006 4.4414 11.5553 12.1978 61.5932 74.9874 126.7937 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 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