Gaussian 09 GINC-KIMIK2025 CBGUSER 000088452 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 180.11589999999995 0 1 AuxInfo=1/0/N:14,11,9,10,7,8,4,6,13,5,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26OO1O1CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s1s2;s3s12;s13;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19367.inp" -scrdir="/scratch/" chk=000088452.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 000088452 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R25 R26 1 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 6 12 12 13 5 6 15 16 7 8 17 18 9 19 10 20 11 21 11 22 23 13 14 24 25 26 1.4304 1.3456 1.2157 1.2218 1.5095 1.5247 1.0978 1.0969 1.3859 1.3859 1.0963 1.0968 1.3949 1.0862 1.3949 1.0864 1.3949 1.0861 1.3948 1.0861 1.0859 1.5023 1.4987 1.093 1.0927 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 A41 A42 A43 6 5 5 5 6 6 15 4 4 7 1 1 1 4 4 17 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 2 3 3 12 13 13 13 24 24 25 1 4 4 4 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 14 14 14 12 6 15 16 15 16 16 7 8 8 4 17 18 17 18 18 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23 2 13 13 12 14 14 24 25 26 25 26 26 115.1433 112.3434 108.8181 109.7781 109.6472 109.8047 106.2605 119.3506 119.3714 121.278 109.7672 109.1218 109.2995 109.2503 110.4358 108.9425 119.3599 121.1699 119.4701 119.3621 121.2633 119.3746 120.0055 120.0017 119.9928 120.0061 119.9975 119.9964 119.9884 120.0085 120.0031 129.8949 108.8853 121.1717 117.8195 124.9813 117.1987 109.732 109.9071 109.3972 110.2671 108.5014 109.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 6 6 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 22 1 1 2 2 3 3 3 12 12 12 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 13 6 6 6 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 4 17 18 2 13 7 8 7 8 7 8 1 17 18 1 17 18 1 17 18 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 3 14 3 14 24 25 26 24 25 26 179.9975 -60.3066 58.735 0.0087 -177.4416 -90.0199 89.9981 148.3715 -31.6106 32.4651 -147.517 -61.7254 178.6572 58.8515 59.4088 -60.2086 179.9858 175.8046 56.1873 -63.6184 -179.9961 0.1354 -0.0143 -179.8828 179.9961 -0.0052 0.0144 -179.9869 0.0043 -179.9652 179.875 -0.0945 -0.0043 179.9858 179.997 -0.013 0.0056 -179.9889 179.9751 -0.0194 -0.0056 179.9889 -179.9956 -0.0011 117.7017 -62.0495 -60.0121 120.2367 128.4736 -110.108 9.5461 -51.795 69.6234 -170.7225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5430 LenP2D= 18391. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.01D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00209 0.00420 0.00646 0.01263 0.01602 0.02156 0.02157 0.02157 0.02158 0.02181 0.02214 0.02229 0.02261 0.02412 0.02996 0.04238 0.04895 0.05233 0.05400 0.05629 0.06699 0.07219 0.09343 0.11180 0.13070 0.13607 0.15854 0.15999 0.16000 0.16000 0.16004 0.16041 0.16182 0.16384 0.21666 0.21999 0.22001 0.22207 0.22768 0.24006 0.24495 0.25027 0.25333 0.25747 0.29573 0.31185 0.31894 0.33072 0.33844 0.34055 0.34060 0.34086 0.34337 0.34442 0.34720 0.35218 0.35258 0.35266 0.35275 0.35318 0.36316 0.37540 0.42346 0.42983 0.46492 0.46660 0.47864 0.49496 0.54690 0.94045 0.96935 RFO step: Lambda=-1.19344968D-07. 1 2 3 0.00159794 0.00000252 0.00000000 0.00000240 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A40 A41 A42 A43 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 2.82723 2.63076 2.35706 2.36584 2.87821 2.90200 2.08903 2.09274 2.68074 2.67962 2.08901 2.08776 2.67071 2.07445 2.67084 2.07244 2.67241 2.07084 2.67251 2.07113 2.07051 2.94079 2.86225 2.08948 2.08845 2.07989 2.02755 1.98003 1.93151 1.92311 1.89387 1.86298 1.86777 2.10452 2.10889 2.06956 1.87168 1.88472 1.88860 1.95681 1.96257 1.89666 2.10904 2.08711 2.08702 2.10821 2.08221 2.09277 2.09603 2.09234 2.09481 2.09702 2.09226 2.09390 2.08650 2.09798 2.09869 2.17064 1.93011 2.18242 2.06774 2.16421 2.05121 1.92016 1.92679 1.91557 1.85278 1.91916 1.92863 3.05414 -1.11700 0.93305 0.03001 -3.10587 -1.48071 1.63825 2.66899 -0.49523 0.60674 -2.55748 -1.14824 3.06906 0.92571 1.00600 -1.05988 3.07996 3.01351 0.94762 -1.19572 3.11497 -0.03389 -0.00450 3.12983 -3.11711 0.02548 0.00230 -3.13830 0.00316 3.13857 -3.13117 0.00424 0.00124 -3.13638 -3.14135 0.00421 0.00044 3.13739 -3.13495 0.00199 -0.00262 -3.13957 3.13499 -0.00195 -3.04058 0.10805 0.10678 -3.02778 2.05728 -2.18674 -0.05667 -1.09177 0.94739 3.07746 0.00011 0.00011 -0.00016 0.00002 0.00003 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00009 0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00038 0.00016 -0.00015 0.00004 0.00007 -0.00003 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00022 0.00004 0.00008 -0.00012 0.00002 -0.00010 0.00005 0.00003 -0.00013 0.00004 0.00006 -0.00006 0.00001 -0.00005 0.00005 -0.00003 -0.00012 -0.00009 -0.00002 0.00014 0.00010 -0.00003 0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00015 0.00017 0.00009 -0.00012 0.00003 -0.00027 0.00044 -0.00018 0.00012 -0.00042 0.00032 -0.00073 -0.00085 -0.00084 0.00042 -0.00011 0.00030 0.00052 0.00019 0.00041 0.00032 0.00054 0.00013 0.00031 0.00008 0.00023 0.00041 0.00018 0.00022 0.00040 0.00017 0.00019 0.00017 -0.00003 -0.00005 -0.00019 -0.00009 0.00003 0.00013 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00008 -0.00011 -0.00002 0.00002 0.00000 0.00005 0.00004 -0.00001 0.00000 -0.00010 -0.00009 -0.00106 -0.00071 -0.00159 -0.00124 -0.00296 -0.00271 -0.00215 -0.00334 -0.00309 -0.00253 0.00004 0.00010 -0.00006 -0.00003 0.00004 -0.00011 -0.00004 0.00005 0.00000 0.00002 0.00003 -0.00002 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00008 0.00000 0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00012 0.00006 0.00002 -0.00001 0.00005 0.00000 -0.00001 0.00001 -0.00008 0.00002 0.00003 0.00003 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00022 -0.00023 0.00001 -0.00006 0.00009 -0.00003 -0.00013 0.00006 0.00002 0.00007 -0.00006 0.00004 -0.00031 -0.00031 -0.00024 -0.00027 -0.00019 0.00040 0.00022 0.00046 0.00029 0.00043 0.00026 0.00057 0.00058 0.00054 0.00043 0.00044 0.00040 0.00050 0.00050 0.00047 -0.00009 -0.00003 0.00009 0.00014 0.00008 -0.00010 -0.00009 -0.00027 -0.00002 0.00002 -0.00007 -0.00003 0.00003 -0.00009 0.00021 0.00009 -0.00005 0.00002 -0.00009 -0.00001 0.00004 -0.00003 0.00017 0.00009 0.00162 0.00144 0.00170 0.00152 -0.00118 -0.00113 -0.00103 -0.00099 -0.00094 -0.00084 0.00042 0.00026 -0.00021 0.00002 0.00011 -0.00014 -0.00003 0.00004 -0.00005 0.00000 -0.00001 -0.00003 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00030 0.00004 0.00010 -0.00015 0.00005 -0.00010 0.00006 -0.00009 -0.00007 0.00006 0.00005 0.00000 0.00000 -0.00006 0.00006 -0.00011 -0.00010 -0.00006 0.00000 0.00011 0.00013 -0.00004 0.00005 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00020 -0.00038 0.00018 0.00003 -0.00002 0.00000 -0.00039 0.00049 -0.00017 0.00019 -0.00048 0.00036 -0.00104 -0.00115 -0.00108 0.00015 -0.00031 0.00069 0.00074 0.00065 0.00070 0.00075 0.00080 0.00070 0.00089 0.00062 0.00066 0.00085 0.00059 0.00071 0.00090 0.00064 0.00010 0.00014 0.00006 0.00010 -0.00011 -0.00019 -0.00006 -0.00014 -0.00001 -0.00001 -0.00005 -0.00005 0.00002 -0.00001 0.00010 0.00006 -0.00003 0.00003 -0.00004 0.00002 0.00003 -0.00003 0.00006 0.00000 0.00056 0.00074 0.00011 0.00028 -0.00414 -0.00385 -0.00319 -0.00432 -0.00403 -0.00337 2.82765 2.63101 2.35685 2.36585 2.87832 2.90186 2.08900 2.09278 2.68069 2.67962 2.08900 2.08773 2.67074 2.07444 2.67087 2.07243 2.67241 2.07084 2.67252 2.07114 2.07051 2.94109 2.86228 2.08958 2.08830 2.07994 2.02745 1.98009 1.93141 1.92304 1.89392 1.86303 1.86777 2.10453 2.10882 2.06962 1.87157 1.88462 1.88854 1.95681 1.96268 1.89679 2.10900 2.08716 2.08700 2.10818 2.08225 2.09275 2.09603 2.09235 2.09479 2.09701 2.09228 2.09389 2.08652 2.09796 2.09869 2.17084 1.92972 2.18261 2.06777 2.16419 2.05121 1.91977 1.92728 1.91540 1.85297 1.91868 1.92899 3.05310 -1.11815 0.93197 0.03016 -3.10617 -1.48002 1.63900 2.66964 -0.49454 0.60749 -2.55668 -1.14754 3.06995 0.92634 1.00667 -1.05903 3.08054 3.01422 0.94853 -1.19509 3.11507 -0.03374 -0.00444 3.12993 -3.11722 0.02529 0.00224 -3.13844 0.00316 3.13856 -3.13122 0.00419 0.00126 -3.13640 -3.14126 0.00428 0.00041 3.13741 -3.13499 0.00202 -0.00259 -3.13960 3.13506 -0.00195 -3.04001 0.10879 0.10688 -3.02750 2.05315 -2.19059 -0.05986 -1.09609 0.94336 3.07409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000025 0.006188 0.001598 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.502542e-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 R25 R26 1 1 2 3 4 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 14 6 12 12 13 5 6 15 16 7 8 17 18 9 19 10 20 11 21 11 22 23 13 14 24 25 26 1.4961 1.3921 1.2473 1.2519 1.5231 1.5357 1.1055 1.1074 1.4186 1.418 1.1055 1.1048 1.4133 1.0978 1.4133 1.0967 1.4142 1.0958 1.4142 1.096 1.0957 1.5562 1.5146 1.1057 1.1052 1.1006 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 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 A40 A41 A42 A43 6 5 5 5 6 6 15 4 4 7 1 1 1 4 4 17 5 5 9 5 5 10 7 7 11 8 8 11 9 9 10 1 1 2 3 3 12 13 13 13 24 24 25 1 4 4 4 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 14 14 14 12 6 15 16 15 16 16 7 8 8 4 17 18 17 18 18 9 19 19 10 20 20 11 21 21 11 22 22 10 23 23 2 13 13 12 14 14 24 25 26 25 26 26 116.17 113.4476 110.6672 110.1858 108.5106 106.741 107.0153 120.5804 120.8303 118.577 107.2396 107.9864 108.2085 112.117 112.447 108.6706 120.8389 119.5825 119.5773 120.7916 119.3017 119.9067 120.0935 119.882 120.0235 120.1505 119.8775 119.9716 119.5479 120.2054 120.2462 124.3686 110.5869 125.0436 118.4729 124.0 117.5257 110.0171 110.3968 109.7538 106.1566 109.9595 110.5024 -DE/DX = 0.0|-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 = -0.0001|-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 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 12 12 12 6 6 6 6 15 15 16 16 5 5 5 15 15 15 16 16 16 4 4 8 8 4 4 7 7 5 5 19 19 5 5 20 20 7 7 21 21 8 8 22 22 1 1 2 2 3 3 3 12 12 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 13 6 6 6 12 12 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 4 17 18 2 13 7 8 7 8 7 8 1 17 18 1 17 18 1 17 18 9 19 9 19 10 20 10 20 11 21 11 21 11 22 11 22 10 23 10 23 9 23 9 23 3 14 3 14 24 25 26 24 25 174.9894 -63.9992 53.4597 1.7195 -177.953 -84.8384 93.865 152.9218 -28.3748 34.7639 -146.5327 -65.7894 175.8443 53.0394 57.6398 -60.7265 176.4687 172.6612 54.2949 -68.51 178.4744 -1.9416 -0.2578 179.3262 -178.5971 1.4597 0.1318 -179.8114 0.1813 179.8267 -179.4027 0.2427 0.0708 -179.7016 -179.9863 0.2413 0.0255 179.7592 -179.6194 0.1143 -0.1503 -179.8838 179.6219 -0.1116 -174.2122 6.1909 6.1179 -173.4789 117.8737 -125.2911 -3.2472 -62.5538 54.2814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,11,9,10,7,8,4,6,13,5,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26OO1O1CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s1s2;s3s12;s13;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320968 0.000000 3.218310 2.902608 0.000000 2.417847 4.256707 5.553156 0.000000 2.940939 4.941304 5.579678 1.509514 0.000000 1.430437 2.756978 4.469270 1.524677 2.520545 0.000000 3.965228 5.613569 6.332995 2.500077 1.385947 3.333703 0.000000 3.161381 5.374624 5.321923 2.500300 1.385899 3.333748 2.415797 0.000000 4.925584 6.578683 6.806522 3.781953 2.400492 4.558905 1.394909 2.789585 0.000000 4.304968 6.376014 5.877486 3.782109 2.400477 4.558945 2.789607 1.394909 2.415797 0.000000 5.066264 6.917413 6.599089 4.281499 2.771985 5.061605 2.416093 2.416040 1.394877 1.394808 0.000000 1.345593 1.215688 2.337223 3.657508 4.189410 2.343585 5.050857 4.386952 5.942757 5.389862 6.089894 0.000000 2.318625 2.371774 1.221751 4.720361 4.977172 3.650523 5.916730 4.761992 6.577082 5.561200 6.420132 1.502272 0.000000 2.947209 3.491133 2.416234 5.108803 5.452392 4.303893 6.604237 5.000609 7.274517 5.857372 6.947341 2.561448 1.498680 0.000000 2.667801 4.667415 5.794803 1.097755 2.133712 2.157593 3.338140 2.620969 4.492676 3.988797 4.750679 3.937628 4.821396 4.878037 0.000000 3.363505 4.870609 6.500607 1.096912 2.145326 2.158968 2.640894 3.344117 4.007757 4.502330 4.765682 4.483287 5.681447 6.112801 1.755737 0.000000 2.067718 2.736988 4.941539 2.151444 3.458524 1.096309 4.260298 4.274177 5.556390 5.567044 6.107014 2.623418 4.008681 4.519779 2.482501 2.458670 0.000000 2.070347 2.718589 4.547167 2.166917 2.771106 1.096847 3.137572 3.754185 4.306788 4.774728 5.002621 2.614994 3.977050 4.927284 3.071484 2.524683 1.784843 0.000000 4.346944 5.676778 6.820996 2.715662 2.158488 3.407798 1.086214 3.403681 2.148596 3.875786 3.396812 5.329530 6.392802 7.178680 3.683021 2.461176 4.175399 3.008041 0.000000 2.949313 5.251067 5.053668 2.717731 2.159533 3.410361 3.404438 1.086354 3.875891 2.147688 3.396228 4.153945 4.347846 4.286106 2.439519 3.683890 4.202992 4.079814 4.308149 0.000000 5.832943 7.286151 7.585753 4.652642 3.386328 5.362480 2.154148 3.875652 1.086067 3.399989 2.154025 6.766046 7.448257 8.245721 5.438528 4.708642 6.323672 4.948743 2.472360 4.961954 0.000000 4.882107 6.958475 6.048715 4.652851 3.386316 5.362608 3.875719 2.154140 3.400066 1.086111 2.154038 5.885284 5.791878 5.907014 4.687806 5.445825 6.340360 5.661268 4.961895 2.470806 4.296967 0.000000 6.043377 7.824245 7.252504 5.367447 3.857933 6.112007 3.400226 3.400141 2.154094 2.153973 1.085948 6.994853 7.200583 7.727560 5.815205 5.830613 7.170038 6.000907 4.292214 4.291307 2.480907 2.480829 0.000000 3.244504 3.462756 3.152382 5.292799 5.909507 4.413052 7.101138 5.615706 7.922099 6.623421 7.712467 2.769151 2.132341 1.093031 4.972125 6.201474 4.358019 5.118721 7.569193 4.861390 8.895062 6.747183 8.561037 0.000000 2.768530 4.014292 3.061950 4.582883 4.814778 4.091602 6.051338 4.195796 6.676962 5.056472 6.249559 2.902594 2.134263 1.092653 4.221944 5.629141 4.425559 4.837244 6.723949 3.364890 7.700122 5.047113 7.033075 1.793325 0.000000 3.958077 4.311810 2.568042 6.130491 6.341030 5.348764 7.459645 5.747507 8.001413 6.435077 7.543534 3.473369 2.128455 1.093497 5.893727 7.158142 5.599659 5.906597 8.092155 5.018360 8.960640 6.330481 8.223931 1.774545 1.779874 0.000000 1.1847505 0.3703694 0.3301218 -9.96756 -9.91361 -9.91289 -9.90875 -9.90478 -9.90417 -9.90361 -9.90304 -9.90217 -1.05891 -0.99416 -0.97515 -0.79540 -0.74633 -0.70960 -0.68403 -0.67924 -0.62750 -0.57169 -0.55592 -0.53279 -0.52053 -0.47628 -0.46046 -0.44850 -0.43318 -0.42323 -0.41426 -0.40794 -0.39885 -0.39136 -0.38222 -0.37362 -0.36418 -0.35991 -0.34377 -0.33689 -0.33111 -0.32129 -0.30494 -0.29800 -0.27971 -0.26326 -0.23192 -0.22632 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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 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 -18.83201 -18.78077 -18.77752 -10.03865 -10.00639 -9.96756 -9.91361 -9.91289 -9.90875 -9.90478 -9.90417 -9.90361 -9.90304 -9.90217 -1.05891 -0.99416 -0.97515 -0.79540 -0.74633 -0.70960 -0.68403 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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 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 C 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85931 0.95041 0.86983 1.08070 1.14978 1.23022 0.20896 0.32456 0.41406 1.13251 0.85915 0.97997 0.83960 1.18282 1.17767 1.03053 0.36699 0.30671 0.30859 1.13253 0.85914 0.98197 0.85474 0.98984 1.20789 1.18011 0.33905 0.33992 0.26795 1.17419 0.81413 0.72177 0.69519 0.87538 0.91730 0.91431 0.09904 0.19160 0.19316 1.17434 0.81396 0.75856 0.34343 0.85023 0.91028 0.85339 0.00797 -0.18510 -0.03308 1.17433 0.81419 0.74896 0.59061 0.88091 0.76440 0.97599 0.06275 0.06067 0.18506 1.17434 0.81403 0.75180 0.53068 0.85442 0.93260 0.85543 0.13423 0.21846 0.16547 1.17435 0.81401 0.75455 0.51955 0.85944 0.91651 0.86299 0.19391 0.04872 0.24125 1.17438 0.81411 0.75689 0.50289 0.85490 0.91361 0.85544 0.18156 -0.02207 0.19740 1.17438 0.81411 0.75656 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AuxInfo=1/0/N:14,11,9,10,7,8,4,6,13,5,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26OO1O1CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s1s2;s3s12;s13;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335437 0.000000 3.570232 2.872582 0.000000 2.440994 4.271785 6.010181 0.000000 3.006572 4.937033 6.319596 1.523083 0.000000 1.496106 2.774053 4.853913 1.535672 2.557237 0.000000 4.041170 5.564976 7.173063 2.555503 1.418587 3.364919 0.000000 3.285880 5.441672 6.164881 2.558162 1.417993 3.447211 2.438749 0.000000 5.026853 6.526587 7.802999 3.858414 2.462770 4.616690 1.413280 2.821537 0.000000 4.442077 6.423032 6.887444 3.859787 2.461734 4.677629 2.820254 1.413346 2.443877 0.000000 5.197514 6.913445 7.675812 4.372428 2.849578 5.161918 2.449802 2.450611 1.414177 1.414233 0.000000 1.392136 1.247302 2.418012 3.734105 4.261286 2.452251 5.105721 4.505842 5.997693 5.496375 6.171737 0.000000 2.425562 2.491308 1.251948 4.845125 5.120687 3.819782 6.054619 4.941167 6.721157 5.737945 6.583618 1.556198 0.000000 2.749700 3.795728 2.445860 4.818862 4.826118 4.236536 5.891497 4.243976 6.388104 4.908034 5.960128 2.625738 1.514636 0.000000 2.639361 4.679502 6.084580 1.105468 2.174936 2.158304 3.428382 2.702892 4.610386 4.097883 4.880957 3.982790 4.895950 4.683230 0.000000 3.384272 4.874327 6.922658 1.107431 2.170308 2.136451 2.717895 3.406110 4.104946 4.589994 4.872933 4.560704 5.809227 5.896124 1.779030 0.000000 2.117020 2.779981 5.069411 2.204230 3.521189 1.105457 4.312596 4.418319 5.630867 5.712828 6.228189 2.743054 4.170841 4.771983 2.529994 2.462236 0.000000 2.119407 2.661457 5.022134 2.207824 2.802004 1.104796 3.152808 3.834887 4.332054 4.852876 5.061890 2.670134 4.108107 4.696014 3.099562 2.560540 1.795704 0.000000 4.404366 5.603713 7.581880 2.758790 2.180598 3.403756 1.097751 3.435502 2.175771 3.917956 3.441326 5.373947 6.523131 6.577361 3.759158 2.527084 4.185613 3.002546 0.000000 3.078957 5.374089 5.781429 2.757934 2.176139 3.539382 3.432726 1.096688 3.918223 2.178508 3.443219 4.303923 4.544915 3.668111 2.487374 3.723896 4.370107 4.176006 4.342093 0.000000 5.931190 7.206463 8.608270 4.731839 3.452237 5.408031 2.177481 3.917356 1.095839 3.438546 2.179811 6.808638 7.586512 7.347528 5.561717 4.810076 6.379465 4.961725 2.501098 5.014042 0.000000 5.033696 7.039647 7.084433 4.734517 3.451439 5.501052 3.916230 2.177622 3.438334 1.095997 2.179433 6.009749 5.981269 4.925125 4.796119 5.535762 6.508509 5.756123 5.013920 2.506113 4.346304 0.000000 6.185384 7.819500 8.400333 5.468082 3.945243 6.221418 3.443549 3.444434 2.181618 2.182106 1.095666 7.077739 7.366895 6.675736 5.956980 5.948487 7.298478 6.065360 4.346331 4.349262 2.513719 2.513668 0.000000 2.684376 4.121365 3.144763 4.484102 4.675582 4.091650 5.911996 4.069623 6.532537 4.924970 6.112038 2.913134 2.159452 1.105704 4.109900 5.548522 4.510212 4.784557 6.597305 3.273523 7.558261 4.937254 6.902900 0.000000 2.666497 4.028960 3.186217 4.410008 4.103781 4.023793 5.064731 3.411707 5.411455 3.905741 4.909582 2.857890 2.163860 1.105161 4.415023 5.501795 4.780173 4.367450 5.838985 3.013944 6.361030 3.939018 5.588725 1.767492 0.000000 3.841216 4.623634 2.587376 5.900347 5.823570 5.331295 6.852955 5.104272 7.220304 5.585427 6.653489 3.552605 2.152295 1.100631 5.725041 6.984998 5.840349 5.751589 7.584962 4.496714 8.160917 5.419538 7.252075 1.806879 1.812410 0.000000 1.1800842 0.3607862 0.3131092 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= 160 160 160 161 161 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5434 LenP2D= 18392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.12D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.868478210132 -650.961966023216 -0.093487813084 -651.048439372448 -0.086473349232 -650.563485046427 0.484954326021 -651.144654093891 -0.581169047464 -651.180988434981 -0.036334341090 -651.184142048207 -0.003153613226 -651.184380661242 -0.000238613036 -651.184398996204 -0.000018334962 -651.184288720217 0.000110275987 -651.184288600113 0.000000120105 -651.184288896055 -0.000000295942 -651.184288983349 -0.000000087294 -651.184289009383 -0.000000026035 -651.184289011449 -0.000000002065 -651.184289011472 -0.000000000024 -651.184289011491 -0.000000000019 -651.184289011498 -0.000000000007 -651.184289011 18 6.491094556278e+02 -3.207812077229e+03 1.063898431857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.10186491e-01 -4.43408526e-01 1.42509287e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.011300744 0.010429025 0.014565353 -0.013225666 -0.046779777 -0.026192177 -0.011302100 0.032046424 -0.040056002 0.001352229 0.006244545 0.004763572 -0.016770670 -0.023875403 0.012578565 0.021215672 -0.031073944 0.001563309 0.009733163 -0.002899354 -0.011953196 -0.000569370 0.015547062 0.006670912 0.008298792 -0.002698315 -0.010285963 -0.001174380 0.011809688 0.004712676 0.008139992 0.009426643 -0.004757134 -0.010531132 0.038730859 0.012147121 0.005871550 -0.007765587 0.029622626 -0.007246712 0.006372937 -0.001507257 -0.003972348 -0.000496782 0.005366580 -0.001136929 -0.006681921 -0.002810133 -0.005537582 -0.005533974 -0.000565958 -0.000352193 -0.002025457 -0.005656416 -0.000511682 -0.007180457 -0.001164093 -0.004709628 -0.001026878 0.004381135 0.004659348 -0.001135926 -0.004847122 -0.000088193 0.006351397 0.002333152 0.004190148 0.004789459 -0.002316560 -0.001170678 -0.006045064 0.007173953 0.005847894 -0.002103196 0.005868772 -0.002310270 0.005573999 0.000364285 0.046779777 0.013037933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -651.202419702125 -651.202458875274 -0.000039173149 -651.202547987825 -0.000089112551 -651.202534407990 0.000013579835 -651.202548365466 -0.000013957476 -651.202549140501 -0.000000775035 -651.202549186374 -0.000000045873 -651.202549188257 -0.000000001883 -651.202549188602 -0.000000000345 -651.202549188674 -0.000000000072 -651.202549188676 -0.000000000002 -651.202549189 11 6.480454669117e+02 -3.181111950134e+03 1.051245646478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -18.825720 -18.784123 -18.780488 -10.042301 -10.017323 -9.973308 -9.925517 -9.923174 -9.914682 -9.914503 -9.913915 -9.913497 -9.912804 -9.911601 -1.027531 -0.978633 -0.948519 -0.787833 -0.738859 -0.702383 -0.681934 -0.672455 -0.618029 -0.571031 -0.554392 -0.531112 -0.507072 -0.471244 -0.449841 -0.448759 -0.424869 -0.421434 -0.415133 -0.406336 -0.387132 -0.384146 -0.381024 -0.377916 -0.361651 -0.360198 -0.350253 -0.329198 -0.327851 -0.320827 -0.305951 -0.305485 -0.275131 -0.251999 -0.234066 -0.228524 -0.220509 -0.124246 -0.047038 -0.045697 -0.009419 0.037094 0.073774 0.078067 0.087092 0.097842 0.103049 0.118765 0.124645 0.129872 0.136808 0.139422 0.143456 0.154114 0.158433 0.163225 0.167385 0.176577 0.185389 0.206175 0.213912 0.226051 0.232451 0.233479 0.253507 0.254636 0.265075 0.267913 0.281398 0.287543 0.293878 0.314672 0.315542 0.334546 0.339519 0.344246 0.358777 0.361133 0.363151 0.376540 0.381281 0.393384 0.401480 0.412443 0.425860 0.428226 0.438694 0.444908 0.462199 0.474250 0.493984 0.506015 0.511222 0.530558 0.537265 0.576212 0.604382 0.610648 0.622410 0.634864 0.649110 0.666605 0.680456 0.727871 0.748192 0.765289 0.770110 0.787294 0.825034 0.848973 0.865320 0.892338 0.902438 0.908076 0.922138 0.939954 0.960352 0.976259 1.017247 1.024706 1.068133 1.076239 1.091039 1.096344 1.110236 1.140133 1.153266 1.182009 1.229544 1.297171 1.340183 1.351104 1.488202 1.634494 1.635734 1.727380 22.301937 22.318024 22.486398 22.504813 22.545721 22.546960 22.605356 22.627297 22.654344 22.666586 22.770080 41.484594 41.504083 41.525760 29.115523 29.116772 29.116868 15.956280 15.956779 15.959010 15.956025 15.956064 15.955996 15.955769 15.955180 15.956316 15.955021 15.954516 2.485876 2.681718 2.841617 1.481332 1.524688 1.578239 1.603580 1.640673 1.643354 1.630629 1.438202 1.478622 1.764450 1.008132 1.252760 1.606791 1.878692 1.371240 1.461628 1.312163 1.564214 1.763809 1.238606 1.372509 1.454766 1.455833 1.443842 1.744487 1.525485 1.490997 1.503508 1.431540 2.259193 2.491899 1.152971 1.206616 2.371958 2.217571 1.396076 1.399515 2.310340 2.289145 1.312974 1.195067 1.549188 1.218266 1.266991 1.134196 1.210709 1.212250 1.183886 1.460870 1.270801 1.306904 1.275208 1.421443 2.229690 1.424291 1.514591 1.577243 0.871571 1.186551 1.345641 1.958919 1.228579 1.459811 1.214608 1.564361 1.275603 1.286047 1.339793 1.516717 1.387991 1.557349 1.986180 2.180971 2.019867 1.861036 1.624485 2.099386 1.519020 1.892799 1.736164 1.699925 2.048784 2.205931 2.138218 1.969184 2.467848 2.008329 2.692703 2.496436 1.887503 1.902279 2.282387 2.596739 1.944125 2.861422 2.579036 1.968897 2.379835 2.345067 2.374511 2.726318 2.430223 2.611194 2.487895 2.555439 2.697688 2.621480 2.868356 2.947366 2.945149 2.935341 3.031193 2.845862 2.947466 2.892954 2.967448 3.048551 2.706716 2.712552 2.658133 2.580125 2.736233 2.624654 2.755861 2.629662 2.668352 2.838264 2.834497 2.817011 2.935438 5.048065 5.096924 5.346463 57.408901 57.419232 57.405412 57.389401 57.405027 57.403060 57.387679 57.397226 57.383771 57.396051 57.382256 105.850054 105.844870 105.841498 6.480454669117D+02 PT2148.600S 2017-06-16T04:00:30.000+02:00 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 24 25 26 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.220126 -0.184540 -0.153134 -0.596080 0.506017 -0.257865 -0.431445 -0.385268 -0.229130 -0.235895 -0.243349 0.194825 0.113521 -0.742209 0.222848 0.221062 0.235745 0.244447 0.239834 0.238953 0.231807 0.231347 0.234592 0.245254 0.258242 0.260549 0.00000 -9.97331 -9.92552 -9.92317 -9.91468 -9.91450 -9.91392 -9.91350 -9.91280 -9.91160 -1.02753 -0.97863 -0.94852 -0.78783 -0.73886 -0.70238 -0.68193 -0.67246 -0.61803 -0.57103 -0.55439 -0.53111 -0.50707 -0.47124 -0.44984 -0.44876 -0.42487 -0.42143 -0.41513 -0.40634 -0.38713 -0.38415 -0.38102 -0.37792 -0.36165 -0.36020 -0.35025 -0.32920 -0.32785 -0.32083 -0.30595 -0.30549 -0.27513 -0.25200 -0.23407 -0.22852 -0.22051 -0.12425 -0.04704 -0.04570 -0.00942 0.03709 0.07377 0.07807 0.08709 0.09784 0.10305 0.11877 0.12465 0.12987 0.13681 0.13942 0.14346 0.15411 0.15843 0.16323 0.16739 0.17658 0.18539 0.20618 0.21391 0.22605 0.23245 0.23348 0.25351 0.25464 0.26508 0.26791 0.28140 0.28754 0.29388 0.31467 0.31554 0.33455 0.33952 0.34425 0.35878 0.36113 0.36315 0.37654 0.38128 0.39338 0.40148 0.41244 0.42586 0.42823 0.43869 0.44491 0.46220 0.47425 0.49398 0.50602 0.51122 0.53056 0.53726 0.57621 0.60438 0.61065 0.62241 0.63486 0.64911 0.66661 0.68046 0.72787 0.74819 0.76529 0.77011 0.78729 0.82503 0.84897 0.86532 0.89234 0.90244 0.90808 0.92214 0.93995 0.96035 0.97626 1.01725 1.02471 1.06813 1.07624 1.09104 1.09634 1.11024 1.14013 1.15327 1.18201 1.22954 1.29717 1.34018 1.35110 1.48820 1.63449 1.63573 1.72738 22.30194 22.31802 22.48640 22.50481 22.54572 22.54696 22.60536 22.62730 22.65434 22.66659 22.77008 41.48459 41.50408 41.52576 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 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 -18.82572 -18.78412 -18.78049 -10.04230 -10.01732 -9.97331 -9.92552 -9.92317 -9.91468 -9.91450 -9.91392 -9.91350 -9.91280 -9.91160 -1.02753 -0.97863 -0.94852 -0.78783 -0.73886 -0.70238 -0.68193 -0.67246 -0.61803 -0.57103 -0.55439 -0.53111 -0.50707 -0.47124 -0.44984 -0.44876 -0.42487 -0.42143 -0.41513 -0.40634 -0.38713 -0.38415 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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 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 C 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13242 0.85926 0.95255 0.89442 1.06367 1.14301 1.20558 0.24624 0.34873 0.41724 1.13257 0.85910 0.98281 0.85390 1.20359 1.12643 1.03338 0.39925 0.31072 0.29658 1.13259 0.85907 0.98555 0.86523 1.04167 1.26591 1.04202 0.22814 0.40263 0.33082 1.17423 0.81416 0.72139 0.70305 0.87237 0.90554 0.91172 0.10901 0.17527 0.19734 1.17442 0.81402 0.75736 0.38472 0.83649 0.89197 0.84711 0.01761 -0.16220 -0.04899 1.17446 0.81414 0.75155 0.61479 0.84035 0.77059 0.95915 0.07372 0.08687 0.16903 1.17440 0.81406 0.75161 0.55326 0.83997 0.92151 0.84935 0.14033 0.19839 0.16425 1.17441 0.81404 0.75444 0.54530 0.84733 0.89998 0.86082 0.19125 0.04923 0.23824 1.17442 0.81415 0.75640 0.51893 0.84431 0.90038 0.85722 0.18687 -0.01752 0.18755 1.17442 0.81415 0.75581 0.52035 0.83203 0.92199 0.84881 0.10480 0.14748 0.11199 1.17442 0.81418 0.75538 0.53529 0.84226 0.91514 0.84468 0.16311 0.09181 0.10431 1.17466 0.81393 0.80991 0.27890 0.78662 0.87399 0.77830 0.08584 0.07566 0.11775 1.17470 0.81390 0.80055 0.36716 0.82395 0.85544 0.75757 0.05300 0.11403 0.11315 1.17419 0.81428 0.72894 0.70640 0.93530 0.90572 0.90120 0.19530 0.18336 0.17786 0.51077 0.26037 0.50939 0.27533 0.51243 0.24761 0.51102 0.24129 0.51616 0.25334 0.51580 0.25639 0.51588 0.25654 0.51605 0.25560 0.51565 0.25368 0.50070 0.25211 0.50087 0.23787 0.50547 0.24453 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 24 25 26 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.263107 -0.198321 -0.153624 -0.584073 0.487475 -0.254630 -0.407135 -0.375047 -0.222710 -0.231838 -0.240571 0.204433 0.126541 -0.722539 0.228861 0.215280 0.239953 0.247687 0.230501 0.227810 0.227582 0.228347 0.230666 0.247194 0.261261 0.250003 0.00000 1.74679642e+00 -2.18595575e-02 1.01308239e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4399 -0.0556 2.5750 5.1329 -103.7238 -73.3687 -81.7614 -1.6934 -14.4581 -0.3631 -17.4391 12.9159 4.5232 -1.6934 -14.4581 -0.3631 142.3983 15.4346 -17.2968 26.2093 15.3778 11.1215 16.3134 9.4255 2.9997 5.8648 -3861.5772 -872.2905 -389.3883 24.1726 -270.8244 -48.3720 -44.1808 -51.6579 -46.9211 -699.1603 -633.2523 -222.8348 -25.9558 -35.5555 -33.6840 0 -651.2025492 5.218E-9 5.55E-5 -12.9655681,9.602665,3.3629032,-1.2590258,-10.7492436,-0.2699599 C01 [X(C11H12O3)] 1.7467964 -0.0218596 1.0130824 @ 0.000017138 0.000132699 0.000115623 0.000039700 0.000107840 0.000115960 -0.000008515 0.000014311 -0.000014956 -0.000077592 -0.000011368 0.000001275 0.000044297 0.000028327 -0.000028541 0.000090968 -0.000104109 -0.000025046 -0.000026350 -0.000016845 0.000018250 -0.000009923 -0.000017929 0.000020564 0.000007298 0.000010641 0.000000013 0.000002699 0.000005077 0.000006297 -0.000000367 -0.000005827 0.000003460 -0.000078020 -0.000198369 -0.000280925 -0.000055519 0.000046653 0.000095307 0.000082682 0.000000632 -0.000046156 0.000005671 -0.000000861 -0.000011359 0.000016108 -0.000008776 -0.000009078 -0.000002684 0.000006561 0.000006002 -0.000001115 0.000003161 0.000001381 0.000000878 0.000003969 -0.000005371 -0.000003254 0.000002277 -0.000006277 0.000002330 0.000003224 0.000002791 0.000001606 -0.000000830 0.000004808 0.000002792 0.000001342 0.000004554 -0.000025368 -0.000005279 0.000010963 -0.000009859 -0.000001024 0.000014918 -0.000015601 0.000004501 0.000005542 180.11589999999995 AuxInfo=1/0/N:14,11,9,10,7,8,4,6,13,5,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26OO1O1CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s1s2;s3s12;s13;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000088452 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.11589999999995 0 1 AuxInfo=1/0/N:14,11,9,10,7,8,4,6,13,5,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26OO1O1CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s1s2;s3s12;s13;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10439.inp" -scrdir="/scratch/" chk=000088452-Freq.chk nprocshared=8 mem=31GB #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 000088452 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000302 0.000071 0.069853 0.029278 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.871394e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.6182610755 164 384 164 51 51 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 26 26 26 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 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,11,9,10,7,8,4,6,13,5,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26OO1O1CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s1s2;s3s12;s13;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335437 0.000000 3.570232 2.872582 0.000000 2.440994 4.271786 6.010182 0.000000 3.006572 4.937033 6.319596 1.523083 0.000000 1.496105 2.774053 4.853913 1.535673 2.557237 0.000000 4.041170 5.564976 7.173063 2.555503 1.418587 3.364920 0.000000 3.285880 5.441673 6.164882 2.558161 1.417993 3.447211 2.438748 0.000000 5.026854 6.526587 7.802999 3.858414 2.462770 4.616691 1.413280 2.821537 0.000000 4.442077 6.423033 6.887444 3.859788 2.461735 4.677629 2.820254 1.413347 2.443877 0.000000 5.197514 6.913445 7.675811 4.372428 2.849578 5.161917 2.449801 2.450611 1.414177 1.414233 0.000000 1.392136 1.247302 2.418012 3.734106 4.261286 2.452251 5.105722 4.505842 5.997694 5.496375 6.171737 0.000000 2.425562 2.491308 1.251947 4.845126 5.120687 3.819781 6.054620 4.941168 6.721157 5.737945 6.583618 1.556198 0.000000 2.749700 3.795729 2.445860 4.818863 4.826118 4.236536 5.891497 4.243977 6.388105 4.908033 5.960128 2.625738 1.514637 0.000000 2.639361 4.679502 6.084579 1.105468 2.174936 2.158304 3.428382 2.702892 4.610387 4.097883 4.880957 3.982789 4.895949 4.683229 0.000000 3.384272 4.874327 6.922658 1.107430 2.170308 2.136451 2.717895 3.406110 4.104946 4.589994 4.872932 4.560704 5.809227 5.896124 1.779030 0.000000 2.117020 2.779981 5.069411 2.204230 3.521189 1.105457 4.312596 4.418319 5.630867 5.712828 6.228189 2.743055 4.170841 4.771984 2.529994 2.462235 0.000000 2.119406 2.661457 5.022133 2.207825 2.802003 1.104796 3.152808 3.834887 4.332054 4.852876 5.061890 2.670133 4.108107 4.696013 3.099561 2.560540 1.795704 0.000000 4.404366 5.603714 7.581881 2.758791 2.180598 3.403757 1.097751 3.435502 2.175770 3.917956 3.441325 5.373947 6.523131 6.577361 3.759158 2.527085 4.185613 3.002547 0.000000 3.078957 5.374090 5.781429 2.757934 2.176139 3.539381 3.432725 1.096688 3.918224 2.178508 3.443219 4.303923 4.544915 3.668111 2.487375 3.723896 4.370107 4.176006 4.342092 0.000000 5.931190 7.206464 8.608270 4.731839 3.452237 5.408032 2.177481 3.917356 1.095839 3.438546 2.179810 6.808638 7.586512 7.347528 5.561717 4.810077 6.379465 4.961725 2.501097 5.014042 0.000000 5.033696 7.039648 7.084433 4.734517 3.451439 5.501052 3.916230 2.177623 3.438334 1.095997 2.179433 6.009750 5.981270 4.925125 4.796120 5.535762 6.508510 5.756123 5.013920 2.506113 4.346304 0.000000 6.185384 7.819500 8.400333 5.468082 3.945243 6.221418 3.443549 3.444434 2.181618 2.182106 1.095667 7.077740 7.366896 6.675736 5.956980 5.948487 7.298478 6.065360 4.346331 4.349262 2.513719 2.513668 0.000000 2.684376 4.121366 3.144764 4.484102 4.675582 4.091649 5.911997 4.069624 6.532538 4.924970 6.112039 2.913134 2.159452 1.105705 4.109900 5.548521 4.510213 4.784556 6.597305 3.273523 7.558262 4.937254 6.902901 0.000000 2.666497 4.028960 3.186218 4.410008 4.103781 4.023792 5.064731 3.411708 5.411455 3.905740 4.909581 2.857891 2.163860 1.105161 4.415023 5.501795 4.780173 4.367449 5.838985 3.013944 6.361030 3.939018 5.588725 1.767493 0.000000 3.841216 4.623635 2.587376 5.900348 5.823570 5.331295 6.852955 5.104272 7.220304 5.585427 6.653489 3.552606 2.152295 1.100631 5.725042 6.984998 5.840350 5.751589 7.584962 4.496714 8.160917 5.419538 7.252075 1.806879 1.812410 0.000000 C11H12O3 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 0 0 0 180.11589999999995 AuxInfo=1/0/N:14,11,9,10,7,8,4,6,13,5,12,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.1,13.1/rA:26OO1O1CC3CC3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s5;s7;s8;s9s10;s1s2;s3s12;s13;s4;s4;s6;s6;s7;s8;s9;s10;s11;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1800842 0.3607861 0.3131091 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5434 LenP2D= 18392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.12D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 160 160 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -650.889384529115 -650.966041114526 -0.076656585411 -651.027008304709 -0.060967190183 -650.571633363969 0.455374940740 -651.172847304863 -0.601213940894 -651.196459234669 -0.023611929806 -651.201632141896 -0.005172907227 -651.202558649204 -0.000926507308 -651.202585657032 -0.000027007829 -651.202588407340 -0.000002750308 -651.202556393349 0.000032013991 -651.202556399916 -0.000000006566 -651.202556475321 -0.000000075406 -651.202556529096 -0.000000053775 -651.202556550548 -0.000000021452 -651.202556551002 -0.000000000454 -651.202556551035 -0.000000000033 -651.202556551066 -0.000000000031 -651.202556551 18 6.480455195582e+02 -3.181112124366e+03 1.051245787181e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93885053. IVT= 101858 IEndB= 101858 NGot= 4160749568 MDV= 4069110496 LenX= 4069110496 LenY= 4069083159 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790944. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 2.12D+02 7.86D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 8.90D+01 1.68D+00. 78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 2.50D-01 5.04D-02. 78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 1.97D-04 1.15D-03. 51 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 1.55D-08 1.36D-05. 7 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 1.44D-12 1.49D-07. 3 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 4.01D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 373 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.733 5.166 130.788 -11.003 5.763 95.662 227.042 15.580 246.905 -19.072 24.127 186.580 (Enter /mnt/data/applications/G09/g09/l716.exe) PT816.100S 2017-06-16T04:02:23.000+02:00 -18.82573 -18.78412 -18.78049 -10.04230 -10.01732 -9.97331 -9.92551 -9.92318 -9.91468 -9.91450 -9.91391 -9.91349 -9.91280 -9.91160 -1.02753 -0.97863 -0.94852 -0.78783 -0.73886 -0.70238 -0.68193 -0.67245 -0.61803 -0.57103 -0.55439 -0.53111 -0.50707 -0.47125 -0.44984 -0.44876 -0.42487 -0.42143 -0.41513 -0.40633 -0.38713 -0.38414 -0.38102 -0.37791 -0.36165 -0.36020 -0.35025 -0.32920 -0.32785 -0.32082 -0.30595 -0.30548 -0.27513 -0.25200 -0.23406 -0.22852 -0.22051 -0.12425 -0.04704 -0.04570 -0.00942 0.03710 0.07378 0.07807 0.08709 0.09785 0.10305 0.11877 0.12464 0.12988 0.13681 0.13942 0.14346 0.15412 0.15844 0.16323 0.16738 0.17659 0.18540 0.20618 0.21391 0.22605 0.23247 0.23348 0.25352 0.25464 0.26509 0.26793 0.28140 0.28760 0.29388 0.31467 0.31554 0.33455 0.33953 0.34425 0.35878 0.36112 0.36315 0.37654 0.38128 0.39339 0.40154 0.41241 0.42587 0.42822 0.43872 0.44492 0.46219 0.47425 0.49401 0.50602 0.51121 0.53058 0.53728 0.57623 0.60438 0.61065 0.62242 0.63485 0.64912 0.66665 0.68046 0.72787 0.74823 0.76527 0.77011 0.78730 0.82504 0.84896 0.86532 0.89234 0.90247 0.90807 0.92216 0.93993 0.96036 0.97628 1.01726 1.02475 1.06815 1.07624 1.09106 1.09636 1.11023 1.14015 1.15328 1.18202 1.22955 1.29717 1.34018 1.35110 1.48821 1.63451 1.63573 1.72737 22.30194 22.31803 22.48640 22.50482 22.54573 22.54697 22.60536 22.62730 22.65435 22.66659 22.77009 41.48459 41.50408 41.52576 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 24 25 26 O O O C C C C C C C C C C C H H H H H H H H H H H H -0.263097 -0.198334 -0.153619 -0.583970 0.487416 -0.254677 -0.407046 -0.375277 -0.222745 -0.231819 -0.240563 0.204479 0.126506 -0.722427 0.228844 0.215289 0.239949 0.247682 0.230495 0.227892 0.227614 0.228342 0.230681 0.247165 0.261238 0.249981 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 O O C C C C C C C C C C C -0.263097 -0.198334 -0.153619 -0.139837 0.487416 0.232954 -0.176551 -0.147385 0.004869 -0.003478 -0.009881 0.204479 0.126506 0.035957 0.00000 1.77309746e+00 6.97139616e-02 9.64100835e-01 1.36732629e+02 5.16605503e+00 1.30788164e+02 -1.10027768e+01 5.76321750e+00 9.56621232e+01 -6.8419 -0.0008 -0.0005 0.0002 4.0681 8.1138 19.3753 25.0380 32.9898 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 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|A|A|A|A|A|A|A|A|A 18.0965 24.9741 32.9603 38.3808 109.2111 116.2163 147.3846 181.6260 225.4032 271.4685 343.5025 377.2722 381.5911 403.1536 423.5405 455.3351 491.0163 563.5392 607.4089 617.9190 679.2773 705.2018 753.8816 764.5317 782.8939 838.4990 854.4503 911.7126 951.5127 969.7022 976.9030 980.9854 991.6631 995.8373 1018.5645 1028.1566 1049.0548 1085.7426 1092.1732 1172.9333 1182.4188 1188.7718 1203.2558 1216.9212 1228.7016 1325.8203 1336.3846 1352.5826 1374.4900 1383.7561 1438.4476 1440.3185 1441.3103 1459.3275 1464.6356 1485.9435 1594.7881 1615.4292 1627.9723 1647.1400 2992.4537 2995.5719 3009.0232 3055.0839 3076.4087 3080.1732 3113.4601 3121.3014 3130.0270 3134.6454 3145.6122 3163.7873 5.1249 4.1496 5.0728 6.5859 5.2165 4.6874 1.0299 3.4687 3.5956 4.9256 2.2161 4.9823 3.7770 2.8184 4.3423 4.1385 3.9827 2.9471 4.2038 6.2666 3.7378 1.7803 3.0962 1.8398 4.4862 4.8080 1.2490 1.4486 2.2766 2.1164 1.3962 2.2031 5.1206 1.3206 1.8114 2.1331 2.2420 5.7521 1.6179 1.0583 1.1868 1.1191 3.3219 2.2445 1.2416 1.3496 1.4346 1.3519 1.2372 7.3079 1.0708 1.1722 1.7759 1.1122 1.0896 2.3037 6.0673 6.1731 11.4671 9.5692 1.0364 1.0602 1.0586 1.1011 1.0954 1.1075 1.0878 1.0861 1.1019 1.0910 1.0960 1.1015 0.0010 0.0015 0.0032 0.0057 0.0367 0.0373 0.0132 0.0674 0.1076 0.2139 0.1541 0.4178 0.3240 0.2699 0.4589 0.5055 0.5657 0.5514 0.9138 1.4098 1.0162 0.5216 1.0368 0.6336 1.6201 1.9917 0.5372 0.7095 1.2144 1.1725 0.7851 1.2491 2.9669 0.7716 1.1073 1.3286 1.4537 3.9951 1.1371 0.8579 0.9776 0.9318 2.8337 1.9583 1.1044 1.3977 1.5096 1.4572 1.3771 8.2445 1.3054 1.4328 2.1736 1.3956 1.3771 2.9969 9.0918 9.4913 17.9060 15.2963 5.4680 5.6051 5.6474 6.0549 6.1079 6.1909 6.2128 6.2345 6.3604 6.3164 6.3896 6.4961 1.9481 3.5370 0.9992 0.3222 0.0857 4.4648 0.3898 2.8942 1.8499 2.6213 0.2569 0.8303 5.1369 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