Gaussian 09 GINC-KIMIK2019 CBGUSER 000107740 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.09709999999995 0 1 AuxInfo=1/0/N:8,9,7,11,10,12,6,2,3,5,4,1/E:(1,2)/CRV:4.3,5.3,6.3,10.2,11.2,12.1/rA:23O1NNN2N2NCCCC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2s3s4;s3s5s6;s1s4s5;s7;s2;s8;s8;s8;s9;s9;s9;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3399.inp" -scrdir="/scratch/" chk=000107740.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000107740 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 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 1 1 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 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 7 10 14 10 11 21 10 12 11 12 11 22 23 8 9 13 15 16 17 18 19 20 1.2295 1.4315 1.3681 1.016 1.3748 1.3747 1.0153 1.3087 1.4014 1.3087 1.4011 1.3681 1.0141 1.0142 1.523 1.5232 1.0971 1.0951 1.096 1.0957 1.0949 1.0952 1.0961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 10 11 10 11 11 11 22 2 2 2 8 8 9 7 7 7 15 15 16 7 7 7 18 18 19 2 2 3 3 3 5 1 1 4 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 14 14 11 21 21 12 12 22 23 23 8 9 13 9 13 13 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 5 6 6 4 5 5 122.3527 118.2294 119.1823 121.2899 119.3798 119.3302 116.8578 116.8648 121.4796 121.1916 117.3288 109.2404 109.516 110.3295 111.3644 107.3503 109.0189 110.8671 111.4914 110.846 108.0102 107.9515 107.5223 111.6469 110.7263 111.304 107.6115 107.4215 107.9516 114.9249 124.2013 120.8738 120.8699 114.9151 124.2149 118.3767 118.3795 123.2438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 14 14 14 7 7 14 14 11 11 21 21 10 10 21 21 12 12 10 10 12 12 11 11 22 22 23 23 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 10 10 12 12 11 11 12 12 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 9 13 8 9 13 3 4 3 4 2 4 2 4 5 6 5 6 2 3 1 5 3 6 1 4 3 5 3 5 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 -158.9188 78.8677 -41.1341 26.7073 -95.5061 144.4921 -178.9725 1.0264 -4.6503 175.3486 179.9713 -0.0276 -0.0547 179.9464 0.017 -179.9642 -179.957 0.0618 -179.9908 0.008 -179.9619 0.0217 0.0115 179.9909 179.952 -0.0316 -0.0241 179.9955 179.989 0.0086 178.7374 -60.8842 58.8625 -60.1666 60.2118 179.9586 59.0967 179.4751 -60.7782 -61.453 178.6648 58.5807 177.6122 57.73 -62.3542 59.3475 -60.5347 179.3811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 138 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= 4465 NPrTT= 22863 LenC2= 4186 LenP2D= 14544. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.47D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00205 0.00395 0.00461 0.00581 0.01774 0.02014 0.02085 0.02170 0.02218 0.02237 0.02446 0.02641 0.04116 0.04799 0.05493 0.05602 0.05708 0.05758 0.06321 0.09415 0.14261 0.15834 0.15860 0.15942 0.15980 0.16002 0.16011 0.16036 0.16130 0.16398 0.17044 0.18150 0.22243 0.23377 0.24610 0.24952 0.25001 0.26398 0.27271 0.30176 0.31645 0.34012 0.34121 0.34146 0.34219 0.34261 0.34322 0.34765 0.38948 0.43235 0.44648 0.44926 0.45279 0.45362 0.45723 0.47629 0.49467 0.51307 0.52975 0.61550 0.67893 0.92149 RFO step: Lambda=-5.73606198D-08. 1 2 3 0.00134616 0.00000157 0.00000000 0.00000171 0.00000137 0.00000137 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.37109 2.80893 2.60227 1.93091 2.67934 2.66341 1.92982 2.49854 2.71521 2.49439 2.71899 2.60973 1.92124 1.92382 2.91138 2.92110 2.08718 2.08562 2.09476 2.08732 2.08390 2.08861 2.09140 2.12465 2.05026 2.08978 2.04256 2.11681 2.11831 2.08696 2.07772 2.15539 2.02358 2.09050 1.89967 1.94148 1.84365 1.96563 1.92339 1.88617 1.91852 1.94364 1.94288 1.87260 1.88821 1.89578 1.91796 1.92356 1.94083 1.88695 1.90607 1.88738 2.02419 2.12369 2.13516 2.14930 2.03354 2.10026 2.10801 2.10735 2.06755 -2.69915 1.40833 -0.63406 0.64854 -1.52716 2.71363 3.12900 0.00531 -0.22326 2.93624 3.10270 -0.05693 -0.15001 2.97355 0.05878 -3.09588 -2.97160 0.15693 3.09357 -0.02897 -3.05305 0.11347 0.02559 -3.10245 3.05491 -0.11160 0.20552 -2.94875 -3.11417 0.01475 3.10591 -1.10439 1.01405 -1.01585 1.05703 -3.10772 1.09175 -3.11855 -1.00012 -1.01558 -3.09336 1.09699 3.12951 1.05173 -1.04110 1.00072 -1.07706 3.11329 -0.00001 -0.00008 0.00002 -0.00001 -0.00003 0.00008 -0.00001 0.00002 0.00000 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00009 -0.00011 -0.00016 -0.00004 0.00013 -0.00012 0.00001 -0.00001 -0.00002 0.00010 -0.00002 0.00001 0.00003 0.00001 0.00005 -0.00006 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00009 0.00021 0.00020 -0.00004 0.00005 -0.00002 -0.00003 -0.00011 -0.00011 0.00000 -0.00021 0.00009 -0.00008 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00004 0.00008 0.00001 -0.00001 -0.00012 0.00000 0.00006 0.00000 -0.00006 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00201 0.00203 0.00206 -0.00073 -0.00071 -0.00068 -0.00095 -0.00099 0.00184 0.00181 -0.00144 -0.00140 -0.00151 -0.00147 0.00119 0.00081 0.00125 0.00087 0.00003 -0.00001 0.00144 0.00164 0.00042 0.00081 -0.00164 -0.00185 0.00277 0.00240 0.00060 0.00023 0.00052 0.00053 0.00051 0.00047 0.00048 0.00046 0.00049 0.00050 0.00048 0.00039 0.00033 0.00027 0.00035 0.00029 0.00023 0.00033 0.00027 0.00021 -0.00003 -0.00020 0.00007 -0.00002 -0.00011 0.00018 -0.00002 0.00006 0.00000 -0.00012 0.00003 0.00000 -0.00002 0.00000 0.00008 0.00011 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00007 0.00017 -0.00004 -0.00003 0.00010 -0.00003 -0.00006 0.00002 -0.00005 -0.00011 0.00002 0.00014 -0.00001 0.00005 -0.00008 0.00002 -0.00012 -0.00006 -0.00006 0.00002 0.00005 -0.00002 0.00007 -0.00001 -0.00005 -0.00002 0.00002 0.00001 0.00005 0.00005 -0.00009 0.00005 -0.00003 -0.00004 0.00008 0.00001 0.00000 -0.00001 0.00015 0.00016 0.00028 -0.00101 -0.00101 -0.00089 0.00001 -0.00075 0.00123 0.00047 -0.00079 -0.00002 -0.00036 0.00040 0.00001 0.00053 -0.00042 0.00009 0.00052 -0.00029 0.00043 0.00061 0.00031 -0.00022 -0.00044 -0.00061 0.00069 0.00119 -0.00023 0.00027 -0.00045 -0.00046 -0.00040 -0.00041 -0.00043 -0.00036 -0.00060 -0.00062 -0.00055 -0.00014 -0.00013 -0.00015 -0.00026 -0.00025 -0.00027 -0.00016 -0.00014 -0.00016 0.00005 -0.00031 -0.00009 -0.00006 0.00002 0.00006 -0.00001 0.00005 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00012 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00016 0.00038 0.00016 -0.00006 0.00014 -0.00004 -0.00010 -0.00010 -0.00017 -0.00011 -0.00021 0.00023 -0.00009 0.00003 -0.00010 0.00003 -0.00010 -0.00007 -0.00007 0.00002 0.00006 -0.00001 0.00006 0.00003 0.00003 0.00000 0.00001 -0.00011 0.00005 0.00011 -0.00008 -0.00001 0.00000 -0.00003 0.00004 0.00002 0.00000 -0.00003 0.00217 0.00219 0.00234 -0.00174 -0.00172 -0.00157 -0.00094 -0.00174 0.00307 0.00227 -0.00223 -0.00143 -0.00187 -0.00107 0.00120 0.00134 0.00083 0.00097 0.00055 -0.00030 0.00186 0.00225 0.00073 0.00059 -0.00207 -0.00246 0.00346 0.00359 0.00037 0.00050 0.00008 0.00007 0.00011 0.00006 0.00005 0.00010 -0.00011 -0.00012 -0.00007 0.00025 0.00020 0.00012 0.00009 0.00004 -0.00004 0.00018 0.00013 0.00005 2.37115 2.80862 2.60218 1.93085 2.67936 2.66346 1.92981 2.49859 2.71518 2.49437 2.71900 2.60974 1.92125 1.92383 2.91150 2.92116 2.08719 2.08561 2.09475 2.08733 2.08392 2.08860 2.09140 2.12481 2.05063 2.08995 2.04249 2.11695 2.11827 2.08687 2.07762 2.15522 2.02347 2.09029 1.89991 1.94138 1.84368 1.96553 1.92343 1.88607 1.91845 1.94357 1.94289 1.87266 1.88820 1.89584 1.91798 1.92359 1.94083 1.88696 1.90596 1.88743 2.02430 2.12361 2.13515 2.14930 2.03351 2.10030 2.10803 2.10736 2.06752 -2.69699 1.41052 -0.63173 0.64680 -1.52888 2.71206 3.12805 0.00357 -0.22018 2.93852 3.10047 -0.05836 -0.15188 2.97248 0.05998 -3.09454 -2.97077 0.15789 3.09412 -0.02927 -3.05119 0.11572 0.02632 -3.10186 3.05284 -0.11406 0.20898 -2.94516 -3.11380 0.01525 3.10599 -1.10432 1.01416 -1.01579 1.05708 -3.10762 1.09164 -3.11867 -1.00019 -1.01533 -3.09316 1.09711 3.12960 1.05177 -1.04114 1.00090 -1.07693 3.11334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000015 0.006590 0.001346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.217223e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 12 7 10 14 10 11 21 10 12 11 12 11 22 23 8 9 13 15 16 17 18 19 20 1.2547 1.4864 1.3771 1.0218 1.4178 1.4094 1.0212 1.3222 1.4368 1.32 1.4388 1.381 1.0167 1.018 1.5406 1.5458 1.1045 1.1037 1.1085 1.1046 1.1028 1.1052 1.1067 -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 = -0.0001|-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 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 7 7 10 10 10 11 10 11 11 11 22 2 2 2 8 8 9 7 7 7 15 15 16 7 7 7 18 18 19 2 2 3 3 3 5 1 1 4 2 2 2 3 3 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 10 14 14 11 21 21 12 12 22 23 23 8 9 13 9 13 13 15 16 17 16 17 17 18 19 20 19 20 20 3 4 4 5 6 6 4 5 5 121.7336 117.4711 119.7358 117.03 121.2841 121.3704 119.5742 119.0444 123.4947 115.9425 119.7767 108.8432 111.2385 105.6333 112.6222 110.2023 108.0694 109.9228 111.3623 111.3186 107.2921 108.1864 108.6201 109.8908 110.212 111.2014 108.1144 109.2099 108.139 115.9773 121.6785 122.3359 123.1459 116.5135 120.3363 120.7801 120.7425 118.4618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 14 14 14 7 7 14 14 11 11 21 21 10 10 21 21 12 12 10 10 12 12 11 11 22 22 23 23 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 10 10 12 12 11 11 12 12 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 9 13 8 9 13 3 4 3 4 2 4 2 4 5 6 5 6 2 3 1 5 3 6 1 4 3 5 3 5 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 -154.6501 80.6913 -36.3292 37.1587 -87.4999 155.4795 179.2784 0.3043 -12.7916 168.2343 177.7714 -3.2619 -8.5949 170.3718 3.3679 -177.3808 -170.26 8.9913 177.2486 -1.6598 -174.927 6.5013 1.4664 -177.7573 175.0335 -6.3943 11.7753 -168.951 -178.4286 0.8451 177.9558 -63.2768 58.1006 -58.2038 60.5636 -178.059 62.5526 -178.68 -57.3025 -58.1884 -177.2365 62.8528 179.308 60.2599 -59.6508 57.3372 -61.7108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09709999999995 AuxInfo=1/0/N:8,9,7,11,10,12,6,2,3,5,4,1/E:(1,2)/CRV:4.3,5.3,6.3,10.2,11.2,12.1/rA:23O1NNN2N2NCCCC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2s3s4;s3s5s6;s1s4s5;s7;s2;s8;s8;s8;s9;s9;s9;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620647 0.000000 3.877611 2.312324 0.000000 2.261196 2.365768 2.334323 0.000000 2.261037 4.121046 2.334261 2.465713 0.000000 4.620779 4.617741 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3.523467 1.377062 1.417845 1.322168 2.780838 3.656597 2.501793 3.730830 3.252435 0.000000 3.518285 3.646705 1.409414 2.769844 1.319975 1.381007 4.911702 6.060844 5.504680 2.411025 0.000000 1.254729 3.667094 2.790398 1.436827 1.438829 3.657320 4.292620 5.698236 4.696586 2.384916 2.378372 0.000000 4.419802 2.077059 3.970516 2.510555 4.917435 6.212803 1.104487 2.183735 2.160654 2.605318 4.919739 3.863387 0.000000 5.574239 1.021791 2.545732 3.264209 4.705423 4.809692 2.157491 2.621019 3.020398 2.082349 3.940179 4.464466 2.965580 0.000000 6.950778 3.423114 5.762978 4.929694 7.254647 8.130616 2.179544 1.103660 2.803390 4.602112 6.985639 6.340099 2.537904 3.684427 0.000000 7.174713 2.759860 4.989942 4.892993 6.913190 7.310854 2.201477 1.108500 2.846114 4.132457 6.350840 6.303860 3.112752 2.520782 1.781610 0.000000 6.605906 2.715772 4.768950 4.487965 6.493489 7.050961 2.197943 1.104564 3.530543 3.869731 6.037330 5.817191 2.525885 2.823796 1.788600 1.797420 0.000000 4.511981 2.743896 4.230282 2.818443 4.945504 6.255381 2.182984 3.516371 1.102754 3.009671 5.013495 3.985439 2.475117 3.404254 3.806911 3.851682 4.360072 0.000000 5.858676 3.456520 5.521399 4.128136 6.489471 7.745123 2.188959 2.826019 1.105247 4.213456 6.494795 5.428392 2.509960 3.992440 2.610237 3.207433 3.829077 1.787605 0.000000 6.119580 2.802188 4.714244 4.080775 6.106406 6.885550 2.202644 2.837049 1.106720 3.695641 5.810584 5.384380 3.093675 2.954379 3.164470 2.666532 3.858764 1.801116 1.791095 0.000000 5.051933 2.582027 1.021216 3.314060 3.312325 2.588391 4.065708 4.802088 4.884608 2.134697 2.127876 3.802463 4.445962 2.356263 5.863570 4.839552 4.700905 4.806238 5.933646 4.933955 0.000000 5.592033 4.879646 2.612885 4.755075 3.273882 1.016678 6.331313 7.213286 6.942948 4.014212 2.119076 4.492149 6.580821 4.730848 8.255321 7.240029 7.106319 6.595514 8.014956 6.971016 2.432352 0.000000 4.762703 5.631496 3.281248 4.716775 2.503123 1.018040 6.945164 8.042316 7.489008 4.449162 2.042959 3.935530 6.950150 5.776860 8.998798 8.262787 7.950084 6.934775 8.493123 7.714310 3.595459 1.760131 0.000000 1.5943561 0.5491460 0.4375618 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= 140 140 140 140 140 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 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= 4465 NPrTT= 22863 LenC2= 4169 LenP2D= 14413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.72D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -583.097967909127 -582.106973057019 0.990994852107 -583.098686598123 -0.991713541104 -583.464997302456 -0.366310704333 -583.471594802416 -0.006597499960 -583.485609004317 -0.014014201901 -583.485922526924 -0.000313522607 -583.486733759023 -0.000811232100 -583.486846433258 -0.000112674235 -583.486851763759 -0.000005330501 -583.486852655851 -0.000000892092 -583.486768116584 0.000084539266 -583.486768196110 -0.000000079526 -583.486768265305 -0.000000069195 -583.486768388420 -0.000000123115 -583.486768398245 -0.000000009825 -583.486768399684 -0.000000001439 -583.486768399729 -0.000000000045 -583.486768399744 -0.000000000015 -583.486768399733 0.000000000011 -583.486768400 20 5.817299370598e+02 -2.792905366801e+03 9.123585108193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.45132972e+00 -4.33360852e+00 3.38566374e-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 7 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.013823939 0.049142413 -0.003256922 -0.018752679 -0.010663435 -0.006519412 0.006886220 -0.038369895 0.003178808 0.021712839 -0.002724362 -0.000653091 -0.018927078 -0.017481568 0.002417030 -0.008484011 -0.010365361 0.001251121 0.021116887 0.012480738 0.001510094 0.003085563 -0.004084890 -0.004957474 0.003509517 0.009053592 0.007788266 0.011815608 0.003241049 0.000073559 -0.010770014 0.004640178 0.000313649 -0.001990595 0.010443021 -0.001944570 -0.007172505 0.003583289 -0.001777838 0.001628875 -0.003915349 0.000354083 0.003779167 0.002822798 0.000336702 0.003010436 -0.005083570 0.006132775 -0.000604113 -0.001997504 -0.006678971 -0.005126562 0.003230715 -0.000926059 0.005420383 0.004279062 0.000183085 0.002549825 -0.006132107 0.003600115 0.001850540 -0.005771577 -0.000075043 0.000373566 -0.002928058 0.000193182 -0.001087929 0.006600822 -0.000543088 0.049142413 0.010536919 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -583.501306155236 -583.501316585917 -0.000010430681 -583.501316592869 -0.000000006952 -583.501316634673 -0.000000041804 -583.501316679992 -0.000000045319 -583.501316682049 -0.000000002057 -583.501316682178 -0.000000000129 -583.501316682196 -0.000000000017 -583.501316682 8 5.808653073593e+02 -2.767708595365e+03 9.004108776657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.708152 -14.072359 -14.041702 -14.040788 -13.982311 -13.981270 -10.035861 -10.030154 -9.997158 -9.950140 -9.902419 -9.886277 -0.966476 -0.919107 -0.898313 -0.844004 -0.823970 -0.793810 -0.716170 -0.629735 -0.620462 -0.604161 -0.556286 -0.551955 -0.533911 -0.488569 -0.469759 -0.467257 -0.431421 -0.427022 -0.404946 -0.379061 -0.354104 -0.348584 -0.336770 -0.331427 -0.329107 -0.312693 -0.306500 -0.251565 -0.248273 -0.213494 -0.204309 -0.197522 -0.181350 -0.039654 -0.033884 0.006000 0.037404 0.059705 0.080140 0.080829 0.088816 0.108824 0.113400 0.118010 0.141417 0.145617 0.155181 0.167565 0.173086 0.176917 0.182876 0.190903 0.205368 0.230838 0.232877 0.238459 0.257562 0.265169 0.270479 0.277047 0.291027 0.298540 0.302003 0.316804 0.329023 0.347609 0.354197 0.358843 0.365196 0.378734 0.386203 0.394433 0.428026 0.445707 0.449825 0.469803 0.493152 0.521327 0.530198 0.538100 0.575891 0.582179 0.601374 0.632073 0.651910 0.669619 0.702377 0.710755 0.738537 0.752059 0.773164 0.786021 0.807902 0.809761 0.836929 0.877616 0.902963 0.909701 0.928245 0.944883 0.993975 0.999720 1.030293 1.038139 1.060384 1.068161 1.100742 1.114605 1.118745 1.143171 1.219376 1.254321 1.311474 1.360539 1.407459 1.450680 1.487164 1.685524 22.359402 22.419232 22.445987 22.507365 22.623947 22.632890 31.409526 31.446942 31.496863 31.526708 31.542439 41.571199 29.117398 22.044700 22.045772 22.046300 22.045397 22.045096 15.959117 15.958631 15.958896 15.960785 15.956521 15.956596 1.865113 2.484005 1.915305 1.978564 2.147224 2.123257 1.523225 1.361448 1.755436 1.840651 1.441715 1.502873 1.536505 1.815125 1.633823 1.740760 1.258406 1.251414 1.064573 1.164183 1.056894 1.267124 1.364948 1.728210 2.083538 1.258564 1.166144 1.917250 1.829447 1.818027 2.037497 1.968964 2.437236 2.169534 2.008939 1.297379 1.308190 1.601994 1.841215 1.981669 1.374550 1.240332 1.164188 1.538671 0.992052 1.603670 1.931960 1.472207 1.567134 1.534011 1.234254 1.176372 1.373919 1.315853 1.587630 1.584737 1.605226 1.581043 1.372256 1.752200 1.742409 1.558542 1.446012 1.387269 1.404643 1.980438 1.613942 1.604856 1.851864 1.957737 2.171179 2.662047 2.471718 3.004263 3.455110 2.219888 2.006591 3.164219 3.093733 2.686714 2.101900 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13254 0.85917 0.97915 0.84028 1.31279 1.05705 1.00247 0.42464 0.23027 0.36415 1.15912 0.83119 0.81987 0.72177 0.94800 0.97490 1.19489 0.10456 0.15756 0.48209 1.15907 0.83124 0.82161 0.71299 0.97134 0.97185 1.19738 0.12704 0.18909 0.48929 1.15968 0.83040 0.87985 0.72792 1.02406 0.99327 0.93743 0.14788 0.06731 0.32423 1.15971 0.83040 0.88336 0.72115 1.10863 0.90445 0.93534 0.30505 -0.08153 0.31162 1.15905 0.83138 0.81947 0.72585 0.97752 0.97267 1.20793 0.22883 0.17127 0.53278 1.17439 0.81419 0.73742 0.53678 0.79929 0.86026 0.91653 0.00726 0.08273 0.08904 1.17424 0.81431 0.72395 0.70290 0.89063 0.90545 0.91451 0.16954 0.21351 0.20167 1.17425 0.81433 0.72637 0.68458 0.93297 0.91129 0.86411 0.23946 0.18824 0.13502 1.17441 0.81443 0.78454 0.13836 0.84852 0.88321 0.80916 -0.00574 0.08251 0.18186 1.17444 0.81441 0.78533 0.14412 0.81964 0.90808 0.80273 0.13446 0.02121 0.17467 1.17451 0.81431 0.79058 0.27673 0.84336 0.87426 0.76983 0.26717 0.08583 0.19124 0.51059 0.22756 0.49742 0.21909 0.50883 0.26016 0.50976 0.29388 0.50963 0.25778 0.50732 0.22442 0.50953 0.27542 0.50989 0.30142 0.49255 0.21040 0.49298 0.19707 0.48244 0.16015 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 N N C C C C C C H H H H H H H H H H H -0.202519 -0.393950 -0.470895 -0.092033 -0.078182 -0.626754 -0.017904 -0.710720 -0.670622 0.288737 0.220924 -0.087806 0.261854 0.283492 0.231017 0.196367 0.232591 0.268252 0.215055 0.188686 0.297045 0.309952 0.357413 0.00000 1.36184552e+00 -4.13230940e+00 4.86331782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4615 -10.5033 1.2361 11.1278 -63.9636 -69.2166 -73.0108 16.0658 -2.7190 -0.2908 4.7667 -0.4862 -4.2805 16.0658 -2.7190 -0.2908 -25.3501 -63.7194 -3.5792 -7.7919 -42.5283 5.9504 -7.7521 7.2439 11.4980 0.3876 -2207.9253 -701.2550 -199.1947 150.0718 -46.9538 87.2707 -4.3436 -13.2022 0.4685 -479.3628 -449.2479 -160.2767 -19.3975 -23.7530 -16.4560 0 -583.5013167 8.626E-9 3.693E-5 3.5439555,-0.3615038,-3.1824517,11.9445084,-2.0214933,-0.2162043 C01 [X(C6H11N5O1)] 1.3618455 -4.1323094 0.4863318 @ -0.000001983 -0.000014023 0.000000448 0.000097158 0.000079638 0.000075538 0.000109529 -0.000022024 -0.000018669 0.000020712 0.000036340 0.000022721 0.000013845 -0.000057130 0.000037649 0.000016128 -0.000024217 0.000006135 -0.000090676 -0.000079453 -0.000047708 0.000036820 -0.000013600 -0.000009130 0.000022456 0.000017481 0.000028265 -0.000072061 -0.000063487 -0.000056728 -0.000104214 0.000075473 -0.000015774 -0.000003400 -0.000001650 -0.000008373 -0.000003355 0.000014068 0.000013757 -0.000014314 -0.000000619 -0.000023384 -0.000006227 0.000014338 -0.000005460 -0.000006103 0.000014621 -0.000000128 -0.000004231 0.000009083 -0.000002732 -0.000003144 -0.000002274 -0.000000824 -0.000004065 -0.000001443 -0.000005570 -0.000003360 -0.000000177 -0.000003460 -0.000006151 0.000007817 0.000009034 -0.000000906 0.000008070 0.000004659 0.000007540 0.000003169 -0.000000265 158.09709999999995 AuxInfo=1/0/N:8,9,7,11,10,12,6,2,3,5,4,1/E:(1,2)/CRV:4.3,5.3,6.3,10.2,11.2,12.1/rA:23O1NNN2N2NCCCC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2s3s4;s3s5s6;s1s4s5;s7;s2;s8;s8;s8;s9;s9;s9;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000107740 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H11N5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.09709999999995 0 1 AuxInfo=1/0/N:8,9,7,11,10,12,6,2,3,5,4,1/E:(1,2)/CRV:4.3,5.3,6.3,10.2,11.2,12.1/rA:23O1NNN2N2NCCCC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2s3s4;s3s5s6;s1s4s5;s7;s2;s8;s8;s8;s9;s9;s9;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4180.inp" -scrdir="/scratch/" chk=000107740-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 000107740 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 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 1 1 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| 0.000120 0.000038 0.016121 0.006067 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.027827e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 702.9310585689 142 332 142 45 45 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 0 158.09709999999995 AuxInfo=1/0/N:8,9,7,11,10,12,6,2,3,5,4,1/E:(1,2)/CRV:4.3,5.3,6.3,10.2,11.2,12.1/rA:23O1NNN2N2NCCCC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2s3s4;s3s5s6;s1s4s5;s7;s2;s8;s8;s8;s9;s9;s9;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.694635 0.000000 4.043369 2.370021 0.000000 2.341792 2.357272 2.400797 0.000000 2.343134 4.155214 2.400669 2.470868 0.000000 4.682613 4.741926 2.373062 4.149089 2.343269 0.000000 5.041745 1.486423 3.764730 2.856609 5.147494 6.114803 0.000000 6.463327 2.462168 4.779380 4.282503 6.460753 7.142343 1.540633 0.000000 5.311527 2.502711 4.492687 3.358983 5.615081 6.712723 1.545780 2.568088 0.000000 3.523467 1.377063 1.417845 1.322169 2.780839 3.656598 2.501793 3.730830 3.252435 0.000000 3.518284 3.646705 1.409414 2.769844 1.319975 1.381008 4.911702 6.060843 5.504679 2.411025 0.000000 1.254729 3.667094 2.790398 1.436827 1.438829 3.657320 4.292620 5.698235 4.696586 2.384916 2.378371 0.000000 4.419802 2.077059 3.970516 2.510555 4.917436 6.212804 1.104486 2.183735 2.160654 2.605318 4.919739 3.863388 0.000000 5.574239 1.021791 2.545732 3.264209 4.705423 4.809692 2.157492 2.621019 3.020398 2.082349 3.940178 4.464465 2.965581 0.000000 6.950778 3.423114 5.762978 4.929694 7.254648 8.130617 2.179544 1.103661 2.803390 4.602112 6.985638 6.340099 2.537904 3.684428 0.000000 7.174714 2.759860 4.989942 4.892993 6.913191 7.310855 2.201477 1.108500 2.846115 4.132457 6.350840 6.303860 3.112752 2.520783 1.781611 0.000000 6.605906 2.715772 4.768951 4.487965 6.493490 7.050961 2.197944 1.104564 3.530544 3.869732 6.037330 5.817192 2.525886 2.823796 1.788600 1.797421 0.000000 4.511980 2.743896 4.230282 2.818443 4.945505 6.255381 2.182985 3.516371 1.102754 3.009671 5.013494 3.985438 2.475116 3.404255 3.806911 3.851683 4.360073 0.000000 5.858676 3.456520 5.521399 4.128136 6.489471 7.745124 2.188959 2.826019 1.105247 4.213455 6.494795 5.428393 2.509960 3.992441 2.610237 3.207433 3.829077 1.787605 0.000000 6.119580 2.802189 4.714244 4.080775 6.106407 6.885551 2.202645 2.837050 1.106721 3.695641 5.810584 5.384380 3.093675 2.954380 3.164470 2.666532 3.858765 1.801117 1.791095 0.000000 5.051932 2.582028 1.021216 3.314060 3.312325 2.588391 4.065709 4.802088 4.884608 2.134697 2.127875 3.802463 4.445962 2.356263 5.863570 4.839553 4.700906 4.806238 5.933646 4.933955 0.000000 5.592033 4.879647 2.612885 4.755075 3.273882 1.016677 6.331314 7.213286 6.942949 4.014213 2.119076 4.492149 6.580822 4.730848 8.255322 7.240029 7.106319 6.595514 8.014957 6.971017 2.432352 0.000000 4.762703 5.631496 3.281248 4.716775 2.503122 1.018039 6.945164 8.042315 7.489008 4.449162 2.042959 3.935530 6.950150 5.776859 8.998798 8.262788 7.950084 6.934775 8.493123 7.714310 3.595459 1.760131 0.000000 C6H11N5O 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 0 158.09709999999995 AuxInfo=1/0/N:8,9,7,11,10,12,6,2,3,5,4,1/E:(1,2)/CRV:4.3,5.3,6.3,10.2,11.2,12.1/rA:23O1NNN2N2NCCCC3C3C3HHHHHHHHHHH/rB:;;;;;s2;s7;s7;s2s3s4;s3s5s6;s1s4s5;s7;s2;s8;s8;s8;s9;s9;s9;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5943561 0.5491459 0.4375618 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= 4465 NPrTT= 22863 LenC2= 4169 LenP2D= 14413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.72D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -583.129023198143 -582.088794593603 1.040228604540 -583.058322001967 -0.969527408364 -583.459554693715 -0.401232691749 -583.476829028856 -0.017274335141 -583.498504876430 -0.021675847574 -583.500690959782 -0.002186083351 -583.501286871960 -0.000595912179 -583.501349099303 -0.000062227342 -583.501354429347 -0.000005330045 -583.501292308212 0.000062121135 -583.501292057965 0.000000250247 -583.501292520628 -0.000000462663 -583.501292546285 -0.000000025657 -583.501292571866 -0.000000025581 -583.501292573869 -0.000000002002 -583.501292573956 -0.000000000087 -583.501292573957 -0.000000000001 -583.501292573975 -0.000000000018 -583.501292574 19 5.808653964716e+02 -2.767708668325e+03 9.004109207106e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015694. 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= 10153 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= 6.06D-15 1.39D-09 XBig12= 2.88D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.06D-15 1.39D-09 XBig12= 1.13D+02 1.63D+00. 69 vectors produced by pass 2 Test12= 6.06D-15 1.39D-09 XBig12= 6.30D-01 9.80D-02. 69 vectors produced by pass 3 Test12= 6.06D-15 1.39D-09 XBig12= 1.83D-04 1.44D-03. 43 vectors produced by pass 4 Test12= 6.06D-15 1.39D-09 XBig12= 2.49D-08 1.45D-05. 8 vectors produced by pass 5 Test12= 6.06D-15 1.39D-09 XBig12= 1.16D-12 1.30D-07. 2 vectors produced by pass 6 Test12= 6.06D-15 1.39D-09 XBig12= 3.46D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.043 -2.128 123.097 -0.960 -3.664 62.744 203.216 -23.074 288.721 -0.685 -17.292 94.401 (Enter /mnt/data/applications/G09/g09/l716.exe) PT790.500S Tue Aug 1 04:30:59 2017 -18.70815 -14.07236 -14.04171 -14.04079 -13.98231 -13.98126 -10.03586 -10.03015 -9.99715 -9.95014 -9.90242 -9.88628 -0.96647 -0.91911 -0.89831 -0.84400 -0.82397 -0.79381 -0.71617 -0.62973 -0.62046 -0.60416 -0.55629 -0.55195 -0.53391 -0.48857 -0.46976 -0.46726 -0.43142 -0.42702 -0.40495 -0.37906 -0.35410 -0.34858 -0.33677 -0.33143 -0.32911 -0.31269 -0.30650 -0.25156 -0.24827 -0.21349 -0.20431 -0.19752 -0.18135 -0.03965 -0.03388 0.00600 0.03740 0.05971 0.08014 0.08083 0.08882 0.10882 0.11340 0.11801 0.14141 0.14562 0.15519 0.16757 0.17308 0.17692 0.18288 0.19091 0.20537 0.23085 0.23289 0.23846 0.25762 0.26517 0.27048 0.27705 0.29103 0.29854 0.30200 0.31681 0.32903 0.34761 0.35419 0.35885 0.36519 0.37874 0.38621 0.39444 0.42803 0.44571 0.44983 0.46981 0.49315 0.52133 0.53020 0.53811 0.57590 0.58219 0.60138 0.63208 0.65191 0.66962 0.70238 0.71076 0.73854 0.75207 0.77318 0.78603 0.80791 0.80976 0.83692 0.87761 0.90298 0.90971 0.92825 0.94488 0.99398 0.99973 1.03029 1.03814 1.06038 1.06816 1.10074 1.11460 1.11875 1.14317 1.21938 1.25432 1.31147 1.36055 1.40746 1.45069 1.48718 1.68549 22.35940 22.41923 22.44599 22.50737 22.62395 22.63289 31.40953 31.44694 31.49686 31.52671 31.54244 41.57120 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 N N C C C C C C H H H H H H H H H H H -0.202504 -0.393996 -0.470889 -0.092035 -0.078213 -0.626747 -0.017743 -0.710764 -0.670709 0.288765 0.220939 -0.087840 0.261821 0.283503 0.231018 0.196368 0.232589 0.268261 0.215061 0.188700 0.297053 0.309949 0.357413 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N N N C C C C C C -0.202504 -0.110494 -0.173836 -0.092035 -0.078213 0.040615 0.244078 -0.050788 0.001313 0.288765 0.220939 -0.087840 0.00000 1.18002566e+00 -4.19514971e+00 4.18713263e-01 1.37043044e+02 -2.12796646e+00 1.23097348e+02 -9.60326595e-01 -3.66424933e+00 6.27443358e+01 -8.5891 -5.1010 -0.0002 0.0004 0.0005 4.2702 44.0675 58.8024 92.6571 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 44.0191 58.7938 92.6532 118.4298 181.0209 194.3374 216.3740 224.8535 248.1632 268.8835 311.0512 343.6872 373.9687 420.4103 459.1470 510.6244 519.4765 541.3619 549.0479 590.8257 660.0933 687.8343 705.4798 759.6139 833.6200 867.0806 915.7268 925.4125 946.9509 959.3549 994.9149 1106.8921 1142.6248 1162.3141 1168.6541 1189.1076 1238.3623 1304.4870 1337.8704 1359.2755 1377.3976 1395.3817 1405.1437 1461.5261 1469.2484 1475.6903 1487.5846 1502.2306 1584.2351 1600.7904 1611.0546 1670.8197 2972.1683 2979.3221 3037.2263 3066.5973 3079.6951 3094.4494 3100.7389 3533.0592 3541.2176 3545.4004 3697.9091 2.9329 3.9484 4.0292 4.2720 5.1047 7.5879 1.0537 1.1838 1.1435 2.5576 1.3670 2.9358 2.1285 3.0761 3.2910 1.3948 3.8735 2.4215 1.6587 5.5249 10.4761 5.8431 8.9023 11.9117 2.7015 7.5533 1.8670 1.6926 1.4390 2.4530 2.5396 2.3685 2.1164 2.4016 3.1954 3.1011 1.6492 1.4870 1.7690 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