Gaussian 09 GINC-KIMIK2021 CBGUSER 000246074 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,13,12,11,10,9,7,8,15,6,5,4,3,14,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1C3C3C3CC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s8;s10s12;s1s2s6;s1;s15;s16;s6;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17033.inp" -scrdir="/scratch/" chk=000246074.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246074 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 16 16 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 R27 R28 R29 R30 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 16 17 14 15 14 4 5 8 6 7 9 10 14 18 19 11 20 12 21 11 22 13 23 24 13 25 26 16 27 28 17 29 1.3848 1.4614 1.2037 1.4393 1.4204 1.4317 1.5054 1.3773 1.4314 1.432 1.5061 1.1156 1.1143 1.4234 1.0899 1.3721 1.0932 1.3712 1.089 1.3717 1.089 1.0894 1.4251 1.0889 1.0889 1.4422 1.1136 1.1111 1.2048 1.034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A44 A45 A46 14 4 4 5 3 3 6 3 3 9 4 4 4 14 14 18 4 4 11 3 3 12 5 5 11 5 5 13 7 7 9 8 8 13 10 10 12 1 1 2 1 1 1 16 16 27 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 8 8 6 7 7 9 10 10 14 18 19 18 19 19 11 20 20 12 21 21 11 22 22 13 23 23 9 24 24 13 25 25 12 26 26 2 6 6 16 27 28 27 28 28 117.9204 118.5938 122.8226 118.583 120.3726 120.2594 119.3635 119.7425 119.4538 120.8033 110.9763 110.5229 111.112 110.6592 108.2755 105.1245 120.6738 120.9527 118.3727 120.8169 118.9216 120.2552 120.3313 118.7051 120.9631 120.5284 118.5703 120.9012 120.383 118.5853 121.0316 120.4504 120.8032 118.7462 120.1585 121.0065 118.8347 122.0607 107.8224 130.1159 109.3047 109.4013 101.9477 112.186 112.7743 110.7062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 A49 A50 15 16 15 16 16 17 16 17 17 29 17 29 19 19 19 19 -1 -1 -2 -2 179.8336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1733 180.0602 179.7226 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 15 15 14 14 14 5 5 8 8 4 4 8 8 4 4 5 5 3 3 3 7 7 7 3 3 6 6 3 3 10 10 3 3 9 9 4 4 18 18 19 19 4 4 20 20 3 3 21 21 5 5 22 22 5 5 23 23 8 8 25 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 15 15 15 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 2 6 16 27 28 6 7 6 7 9 10 9 10 12 21 12 21 14 18 19 14 18 19 11 20 11 20 11 22 11 22 13 23 13 23 1 2 1 2 1 2 9 24 9 24 13 25 13 25 7 24 7 24 12 26 12 26 10 26 10 26 -2.1337 177.5247 -93.4614 29.7386 146.9764 -177.7025 1.5146 2.5828 -178.2001 -0.9846 179.2227 178.7423 -1.0504 -179.331 1.582 0.9543 -178.1327 -81.4517 41.708 158.0151 99.3242 -137.516 -21.2089 -0.9913 178.6567 178.2336 -2.1184 -0.0666 -179.8221 179.7233 -0.0323 0.4297 -179.6434 -179.3607 0.5662 106.8478 -73.5307 -16.2334 163.3881 -130.9533 48.6682 -0.0908 179.9398 -179.7477 0.2829 -0.2177 179.9425 178.8572 -0.9827 0.6228 -179.4084 -179.6272 0.3415 0.3204 -179.8908 -179.6047 0.1841 -0.432 179.7747 179.4111 -0.3822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7244 LenP2D= 24262. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.14D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00719 0.00776 0.01478 0.01700 0.01708 0.01775 0.01900 0.01915 0.01944 0.01983 0.02005 0.02065 0.02098 0.02106 0.02138 0.02182 0.02254 0.02281 0.02345 0.03527 0.04241 0.05583 0.06234 0.06450 0.08074 0.10024 0.10368 0.10836 0.11690 0.13487 0.15834 0.15887 0.16000 0.16000 0.16001 0.16002 0.16036 0.16226 0.20929 0.22003 0.22092 0.22482 0.22578 0.23306 0.24418 0.24731 0.24939 0.25492 0.27525 0.28209 0.30198 0.31962 0.32109 0.32210 0.32502 0.32565 0.33060 0.34665 0.34854 0.34887 0.34929 0.34934 0.34949 0.34975 0.37495 0.38715 0.39088 0.39725 0.40019 0.41169 0.41288 0.42929 0.43169 0.47663 0.48586 0.48766 0.49828 0.51143 0.94579 1.03169 RFO step: Lambda=-5.14642461D-08. 1 2 0.00114529 0.00000094 0.00000047 0.00000002 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 R27 R28 R29 R30 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 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.66441 2.83768 2.35681 2.73276 2.74331 2.71514 2.88544 2.64482 2.70978 2.71054 2.88807 2.08250 2.08709 2.70065 2.07115 2.64074 2.06851 2.63472 2.07211 2.63758 2.07243 2.06964 2.70257 2.07067 2.07023 2.77009 2.08923 2.08325 2.32849 2.03166 2.02670 2.07484 2.14386 2.06449 2.11232 2.08623 2.08463 2.08735 2.08291 2.11293 1.97002 1.95219 1.90076 1.89808 1.85415 1.88426 2.11952 2.08300 2.08065 2.11171 2.08861 2.08282 2.10221 2.07582 2.10515 2.11119 2.07022 2.10177 2.09616 2.08469 2.10233 2.10435 2.09281 2.08602 2.09169 2.10110 2.09039 2.15445 1.92442 2.20431 1.93715 1.89151 1.82729 1.93699 1.94294 1.92448 3.16655 3.13314 3.13884 3.13534 -0.01922 3.11925 -1.81930 0.31195 2.36573 -3.12980 0.01057 0.01216 -3.13065 -0.00785 3.13465 3.13339 -0.00730 -3.13420 0.01665 0.00776 -3.12457 -1.37480 0.77251 2.85370 1.76802 -2.36786 -0.28667 -0.00554 3.13115 3.13485 -0.01165 -0.00005 -3.13949 3.14062 0.00118 0.00275 -3.13950 -3.13792 0.00302 2.02501 -1.11982 -0.15211 2.98624 -2.17630 0.96206 -0.00251 3.14136 -3.13920 0.00467 -0.00356 3.13900 3.12880 -0.01183 0.00530 -3.13860 -3.13849 0.00080 0.00158 -3.14104 -3.13934 0.00122 -0.00124 3.14138 3.13940 -0.00117 0.00005 -0.00006 -0.00004 -0.00003 0.00006 -0.00003 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00032 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00002 -0.00003 -0.00002 -0.00006 -0.00001 -0.00003 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00008 0.00000 0.00001 -0.00003 -0.00005 -0.00002 -0.00002 0.00004 -0.00002 0.00004 0.00002 -0.00005 -0.00001 -0.00001 0.00002 -0.00012 0.00002 0.00001 -0.00001 0.00000 0.00011 -0.00001 -0.00004 0.00005 0.00001 0.00005 -0.00006 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00004 -0.00004 0.00000 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00012 -0.00004 0.00016 0.00007 0.00010 0.00004 -0.00011 -0.00009 0.00001 0.00009 0.00022 -0.00002 -0.00003 0.00018 0.00011 0.00057 0.00054 0.00062 0.00004 0.00000 0.00002 -0.00001 -0.00003 -0.00005 -0.00002 -0.00003 0.00004 0.00014 0.00003 0.00012 -0.00053 -0.00062 -0.00046 -0.00050 -0.00059 -0.00043 0.00003 0.00006 0.00000 0.00003 0.00003 0.00000 0.00005 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00068 -0.00075 -0.00061 -0.00068 -0.00074 -0.00081 -0.00003 -0.00003 -0.00007 -0.00007 0.00000 0.00002 -0.00010 -0.00008 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 0.00005 -0.00003 -0.00005 -0.00005 0.00010 -0.00005 0.00010 0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00002 0.00000 0.00004 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00010 -0.00001 0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00003 -0.00002 0.00005 -0.00004 -0.00003 -0.00002 0.00001 0.00012 -0.00004 -0.00002 -0.00003 0.00005 0.00002 0.00001 -0.00003 0.00002 0.00005 -0.00007 0.00002 0.00003 -0.00005 0.00001 0.00009 -0.00010 -0.00001 -0.00007 0.00008 0.00000 -0.00008 0.00008 -0.00005 0.00001 0.00004 -0.00004 0.00004 0.00009 -0.00003 -0.00003 -0.00002 -0.00023 -0.00004 0.00005 0.00016 -0.00029 -0.00020 -0.00139 -0.00143 -0.00139 0.00001 0.00005 -0.00011 -0.00007 -0.00007 -0.00002 0.00003 0.00009 0.00005 -0.00001 -0.00006 -0.00013 0.00020 0.00016 0.00009 0.00016 0.00012 0.00004 0.00003 -0.00004 0.00007 0.00001 0.00003 0.00004 -0.00002 -0.00002 -0.00007 -0.00005 -0.00002 0.00001 -0.00008 0.00001 -0.00003 0.00006 -0.00006 0.00004 -0.00008 -0.00001 -0.00001 0.00005 0.00002 -0.00004 0.00008 0.00002 0.00005 -0.00002 0.00004 -0.00003 0.00002 0.00005 0.00000 0.00002 0.00000 -0.00002 0.00006 0.00004 0.00025 -0.00034 -0.00004 -0.00007 0.00014 -0.00007 0.00011 0.00005 -0.00006 -0.00005 -0.00009 -0.00003 -0.00001 -0.00007 -0.00002 0.00005 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 -0.00006 -0.00001 0.00000 0.00011 0.00001 0.00001 -0.00002 -0.00005 0.00008 -0.00002 0.00005 -0.00003 0.00000 0.00004 -0.00004 -0.00004 -0.00003 0.00006 -0.00016 0.00000 -0.00002 0.00000 0.00012 0.00008 -0.00003 -0.00007 0.00010 0.00003 0.00005 -0.00009 0.00004 0.00006 -0.00010 0.00003 0.00005 -0.00008 0.00001 0.00013 -0.00013 0.00000 -0.00012 0.00012 -0.00001 -0.00011 0.00012 -0.00017 -0.00004 0.00021 0.00003 0.00014 0.00013 -0.00015 -0.00012 -0.00001 -0.00015 0.00018 0.00004 0.00013 -0.00011 -0.00009 -0.00082 -0.00089 -0.00077 0.00004 0.00005 -0.00009 -0.00008 -0.00011 -0.00007 0.00002 0.00005 0.00010 0.00012 -0.00003 -0.00001 -0.00033 -0.00046 -0.00037 -0.00034 -0.00047 -0.00038 0.00006 0.00003 0.00007 0.00004 0.00006 0.00004 0.00002 0.00000 -0.00005 -0.00003 -0.00002 0.00000 -0.00076 -0.00074 -0.00064 -0.00062 -0.00079 -0.00077 -0.00011 -0.00004 -0.00008 -0.00001 0.00001 -0.00003 -0.00001 -0.00005 0.00005 -0.00002 0.00007 0.00000 0.00003 0.00006 0.00001 0.00004 -0.00001 -0.00004 0.00003 0.00000 2.66466 2.83733 2.35676 2.73268 2.74345 2.71506 2.88556 2.64488 2.70971 2.71049 2.88799 2.08247 2.08708 2.70059 2.07114 2.64079 2.06851 2.63476 2.07211 2.63762 2.07243 2.06963 2.70251 2.07066 2.07023 2.77020 2.08925 2.08326 2.32847 2.03161 2.02678 2.07482 2.14391 2.06446 2.11232 2.08628 2.08459 2.08731 2.08288 2.11299 1.96986 1.95219 1.90075 1.89807 1.85427 1.88433 2.11950 2.08293 2.08075 2.11175 2.08866 2.08274 2.10225 2.07588 2.10505 2.11123 2.07027 2.10169 2.09616 2.08482 2.10220 2.10434 2.09270 2.08614 2.09169 2.10099 2.09051 2.15428 1.92438 2.20451 1.93717 1.89165 1.82742 1.93685 1.94282 1.92447 3.16640 3.13332 3.13887 3.13547 -0.01933 3.11916 -1.82012 0.31106 2.36497 -3.12976 0.01062 0.01207 -3.13073 -0.00796 3.13458 3.13341 -0.00724 -3.13410 0.01678 0.00773 -3.12458 -1.37512 0.77206 2.85333 1.76768 -2.36832 -0.28706 -0.00548 3.13117 3.13492 -0.01161 0.00000 -3.13945 3.14064 0.00118 0.00270 -3.13953 -3.13794 0.00302 2.02425 -1.12056 -0.15275 2.98562 -2.17709 0.96128 -0.00262 3.14132 -3.13929 0.00466 -0.00355 3.13897 3.12879 -0.01188 0.00535 -3.13862 -3.13842 0.00080 0.00162 -3.14098 -3.13933 0.00126 -0.00125 3.14134 3.13943 -0.00117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000014 0.007224 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.005541e-08 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 R27 R28 R29 R30 1 1 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 16 17 14 15 14 4 5 8 6 7 9 10 14 18 19 11 20 12 21 11 22 13 23 24 13 25 26 16 27 28 17 29 1.4099 1.5016 1.2472 1.4461 1.4517 1.4368 1.5269 1.3996 1.434 1.4344 1.5283 1.102 1.1044 1.4291 1.096 1.3974 1.0946 1.3942 1.0965 1.3957 1.0967 1.0952 1.4301 1.0958 1.0955 1.4659 1.1056 1.1024 1.2322 1.0751 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A44 A45 A46 14 4 4 5 3 3 6 3 3 9 4 4 4 14 14 18 4 4 11 3 3 12 5 5 11 5 5 13 7 7 9 8 8 13 10 10 12 1 1 2 1 1 1 16 16 27 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 5 8 8 6 7 7 9 10 10 14 18 19 18 19 19 11 20 20 12 21 21 11 22 22 13 23 23 9 24 24 13 25 25 12 26 26 2 6 6 16 27 28 27 28 28 116.1212 118.8797 122.834 118.2863 121.027 119.5324 119.4406 119.5963 119.3418 121.0618 112.8738 111.8524 108.9058 108.7518 106.2349 107.9599 121.4398 119.3473 119.2123 120.9923 119.6685 119.337 120.448 118.9355 120.6164 120.9624 118.6149 120.4227 120.101 119.4442 120.4547 120.5703 119.9093 119.5204 119.8453 120.3841 119.7706 123.441 110.2612 126.2976 110.9904 108.3754 104.6958 110.9816 111.3223 110.2644 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 A48 A49 15 16 15 16 17 16 17 29 17 19 19 19 -1 -1 -2 181.4299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.5158 179.842 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 15 15 14 14 14 5 5 8 8 4 4 8 8 4 4 5 5 3 3 3 7 7 7 3 3 6 6 3 3 10 10 3 3 9 9 4 4 18 18 19 19 4 4 20 20 3 3 21 21 5 5 22 22 5 5 23 23 8 8 25 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 14 14 15 15 15 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 14 14 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 2 6 16 27 28 6 7 6 7 9 10 9 10 12 21 12 21 14 18 19 14 18 19 11 20 11 20 11 22 11 22 13 23 13 23 1 2 1 2 1 2 9 24 9 24 13 25 13 25 7 24 7 24 12 26 12 26 10 26 10 -1.101 178.7197 -104.238 17.8736 135.5465 -179.3243 0.6058 0.6968 -179.3731 -0.4497 179.6022 179.5301 -0.418 -179.5765 0.9541 0.4445 -179.0249 -78.77 44.2618 163.505 101.2999 -135.6683 -16.4252 -0.3174 179.4014 179.6138 -0.6674 -0.003 -179.8796 179.9441 0.0676 0.1578 -179.8799 -179.7895 0.1728 116.0248 -64.1609 -8.7153 171.0991 -124.6926 55.1218 -0.1439 179.9867 -179.8632 0.2675 -0.2038 179.8512 179.2673 -0.6777 0.3036 -179.8284 -179.8219 0.0461 0.0907 -179.9683 -179.8709 0.0701 -0.0708 179.9878 179.8744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,13,12,11,10,9,7,8,15,6,5,4,3,14,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1C3C3C3CC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s8;s10s12;s1s2s6;s1;s15;s16;s6;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.266337 0.000000 3.599606 4.060722 0.000000 3.298955 3.169445 1.439328 0.000000 4.944960 5.152463 1.420399 2.458883 0.000000 2.337227 2.460406 2.555190 1.505396 3.843865 0.000000 4.457064 3.677449 2.442664 1.377318 2.813951 2.489299 0.000000 3.157815 4.384795 1.431677 2.520967 2.452154 2.978583 3.766777 0.000000 5.800265 5.477057 2.466492 2.819521 1.431360 4.324279 2.424937 3.765104 0.000000 5.727385 6.262282 2.463461 3.770782 1.432035 5.018144 4.245971 2.809632 2.489748 0.000000 5.600282 4.858617 2.828898 2.433774 2.431278 3.808637 1.423380 4.259712 1.371158 3.740066 0.000000 4.259489 5.608263 2.438280 3.768033 2.815094 4.350297 4.880751 1.372133 4.246377 2.424176 5.075763 0.000000 5.454151 6.452183 2.827808 4.266531 2.434730 5.216700 5.078385 2.428092 3.742006 1.371703 4.865772 1.425095 0.000000 1.384786 1.203740 3.268974 2.481495 4.540895 1.506094 3.370974 3.413114 5.086488 5.600323 4.618026 4.696142 5.664020 0.000000 1.461396 2.721917 4.807030 4.599231 6.046754 3.718044 5.660331 4.254147 6.908972 6.698562 6.742626 5.125129 6.315102 2.438955 0.000000 2.368354 3.376755 5.961169 5.560762 7.279528 4.395212 6.568975 5.414174 8.090780 7.999189 7.784155 6.333828 7.598551 3.200208 1.442188 0.000000 3.418980 4.232768 7.005908 6.499614 8.359346 5.202969 7.455985 6.469356 9.133885 9.117163 8.740032 7.406795 8.707850 4.123254 2.646937 1.204752 0.000000 2.363027 3.306993 2.753782 2.165292 4.115580 1.115648 3.316178 2.739512 4.829150 5.097991 4.518433 4.037568 5.068033 2.167630 3.811813 4.378360 5.119367 0.000000 3.143477 2.757396 3.457892 2.171678 4.606442 1.114266 2.619583 4.035712 4.819126 5.879497 4.027548 5.399214 6.200003 2.135983 4.417477 4.831596 5.449974 1.770584 0.000000 4.755282 3.589673 3.440212 2.151500 3.903382 2.702822 1.089873 4.666744 3.395502 5.335408 2.165227 5.865077 6.149417 3.496594 5.902837 6.631479 7.400082 3.631990 2.393644 0.000000 2.302848 3.953690 2.181452 2.752334 3.438960 2.609477 4.120478 1.093239 4.642878 3.902706 4.903535 2.142322 3.423140 2.863656 3.440855 4.470913 5.474373 2.150564 3.671452 4.843987 0.000000 6.831596 6.480630 3.443826 3.908463 2.175327 5.413181 3.420904 4.625390 1.088997 2.701759 2.145329 4.866480 4.068247 6.144350 7.889299 9.112969 10.177603 5.894699 5.886153 4.301262 5.581556 0.000000 6.772052 7.149499 3.440843 4.631098 2.174456 5.973491 4.864829 3.898577 2.699689 1.089002 4.065392 3.420585 2.145179 6.571216 7.710991 9.034998 10.164538 6.112049 6.768353 5.931603 4.991623 2.453273 0.000000 6.519945 5.509259 3.917962 3.404859 3.428782 4.656049 2.167210 5.348928 2.146415 4.632914 1.089441 6.143320 5.842891 5.428876 7.621172 8.612014 9.526574 5.429110 4.681881 2.462560 5.973039 2.493058 4.777001 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0.23998 0.50402 0.24621 0.51870 0.23598 0.51428 0.20705 0.51917 0.23823 0.51936 0.23918 0.51900 0.24996 0.51957 0.24903 0.51939 0.24866 0.49824 0.24346 0.50533 0.25125 0.51727 0.19132 -0.3848 -1.2854 -0.6353 1.4845 -86.2657 -91.3524 -99.5305 -5.0822 -6.6262 -5.4282 6.1172 1.0305 -7.1477 -5.0822 -6.6262 -5.4282 22.2554 -13.6858 4.1648 -28.3867 -17.1779 -0.0993 11.1825 -4.1815 -2.0778 -10.4643 -3773.4277 -1326.2843 -289.0945 65.1666 -224.7776 115.0794 22.1620 36.1172 45.3956 -1000.1947 -820.7738 -313.7814 1.0102 -15.7055 39.5748 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 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,13,12,11,10,9,7,8,15,6,5,4,3,14,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1C3C3C3CC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s8;s10s12;s1s2s6;s1;s15;s16;s6;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341251 0.000000 3.850980 4.015641 0.000000 3.489152 3.152324 1.446113 0.000000 5.236688 5.108675 1.451697 2.495293 0.000000 2.411657 2.479482 2.588238 1.526910 3.906929 0.000000 4.654987 3.683732 2.458727 1.399580 2.837649 2.528057 0.000000 3.417320 4.357741 1.436788 2.531551 2.479636 3.013920 3.791807 0.000000 6.075986 5.438357 2.493963 2.858421 1.433952 4.384839 2.446406 3.792151 0.000000 6.027184 6.203603 2.491082 3.804317 1.434357 5.079187 4.271950 2.835475 2.497212 0.000000 5.839220 4.839323 2.858099 2.467349 2.454871 3.857670 1.429124 4.293938 1.394235 3.769041 0.000000 4.538281 5.584346 2.466751 3.803779 2.845433 4.411273 4.925012 1.397419 4.279364 2.445440 5.125111 0.000000 5.749956 6.408365 2.864619 4.310228 2.462816 5.285083 5.124406 2.455794 3.774520 1.395750 4.917628 1.430137 0.000000 1.409947 1.247170 3.324871 2.545840 4.627589 1.528303 3.468550 3.455371 5.183953 5.673815 4.718951 4.753770 5.732002 0.000000 1.501635 2.775548 5.059463 4.785053 6.340964 3.807921 5.852139 4.535986 7.181358 7.014091 6.974332 5.443368 6.640753 2.471268 0.000000 2.445542 3.612083 6.277045 5.826052 7.627061 4.597448 6.832716 5.760310 8.415711 8.361851 8.073370 6.708006 7.972633 3.367060 1.465870 0.000000 3.537903 4.580148 7.383132 6.839416 8.763189 5.500208 7.793882 6.872244 9.517556 9.529911 9.093819 7.831034 9.129531 4.380681 2.697844 1.232184 0.000000 2.393879 3.322761 2.821715 2.190552 4.216094 1.102011 3.347535 2.821169 4.913051 5.207642 4.574870 4.150143 5.188811 2.152436 3.891908 4.567814 5.404648 0.000000 3.142907 2.747428 3.468155 2.155010 4.638279 1.104443 2.598641 4.068534 4.837042 5.918569 4.020056 5.460549 6.259895 2.121158 4.429110 4.969259 5.705150 1.784605 0.000000 4.888356 3.620989 3.452521 2.159545 3.933551 2.713230 1.096006 4.685209 3.430863 5.367887 2.184607 5.906861 6.197639 3.579548 6.033985 6.837508 7.686366 3.619132 2.333403 0.000000 2.545736 3.979133 2.195326 2.775331 3.475700 2.653693 4.163934 1.094607 4.682710 3.929888 4.952314 2.156342 3.443532 2.913254 3.714428 4.825449 5.890498 2.227606 3.725711 4.878202 0.000000 7.122931 6.438914 3.482391 3.954922 2.186328 5.481328 3.446504 4.663541 1.096511 2.717897 2.168737 4.907685 4.108949 6.247812 8.179214 9.449999 10.569804 5.990302 5.910765 4.342373 5.629797 0.000000 7.081610 7.090795 3.478329 4.675750 2.183304 6.044218 4.898826 3.932137 2.712485 1.096684 4.101273 3.445252 2.168190 6.655434 8.034817 9.402978 10.581165 6.230084 6.813936 5.975311 5.026561 2.470656 0.000000 6.757024 5.511634 3.953122 3.448171 3.451769 4.714360 2.186475 5.389113 2.165935 4.659974 1.095204 6.195766 5.894910 5.544982 7.850006 8.896316 9.875829 5.487259 4.681643 2.502407 6.030219 2.507787 4.808075 0.000000 4.729799 6.127651 3.458427 4.691721 3.941150 5.046999 5.904580 2.163441 5.375089 3.432767 6.197105 1.095753 2.188668 5.239884 5.474151 6.660486 7.735022 4.627181 6.117959 6.837871 2.480119 5.984840 4.344964 7.274951 0.000000 6.654379 7.410023 3.960060 5.405738 3.457598 6.352322 6.194065 3.442158 4.661583 2.166811 5.892473 2.191191 1.095519 6.743730 7.443280 8.774794 9.926854 6.200816 7.340181 7.274528 4.338341 4.810877 2.505191 6.819508 2.514009 0.000000 2.126948 2.297095 5.147256 4.800537 6.302352 4.008137 5.687242 4.851003 7.000020 7.032017 6.735668 5.767355 6.809752 2.506116 1.105574 2.128769 3.259589 4.371691 4.564653 5.824782 4.219022 7.955714 7.984488 7.533567 5.931292 7.630616 0.000000 2.076085 3.645131 5.189100 5.216716 6.404481 4.414820 6.393641 4.405711 7.404254 6.859531 7.399458 5.060995 6.291349 3.230606 1.102410 2.130557 3.257380 4.349500 5.194955 6.730544 3.600318 8.350494 7.877339 8.342510 4.906809 6.973976 1.811593 0.000000 4.547957 5.506920 8.374622 7.771391 9.771164 6.374110 8.683488 7.870946 10.499135 10.559832 10.018427 8.835171 10.153548 5.336717 3.772927 2.307264 1.075106 6.239147 6.465723 8.497799 6.865072 11.562190 11.617066 10.767587 8.708443 10.947177 4.291123 4.290682 0.000000 0.8872112 0.2644264 0.2152905 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= 190 190 191 191 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7172 LenP2D= 23913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.936291835946 -727.940100487290 -0.003808651344 -728.087745685874 -0.147645198584 -727.786095552423 0.301650133451 -728.190892241175 -0.404796688752 -728.210526865585 -0.019634624410 -728.211839062977 -0.001312197392 -728.211945018171 -0.000105955194 -728.211951162376 -0.000006144204 -728.211953637715 -0.000002475339 -728.212031193696 -0.000077555981 -728.212031447133 -0.000000253437 -728.212031490207 -0.000000043075 -728.212031695999 -0.000000205792 -728.212031711337 -0.000000015338 -728.212031711505 -0.000000000168 -728.212031711608 -0.000000000102 -728.212031711572 0.000000000035 -728.212031712 18 7.254523367634e+02 -3.859630336900e+03 1.324444687888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51403349e-01 -5.05702234e-01 -2.49938134e-01 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007869394 -0.014974856 -0.012903960 0.018840021 0.049452793 0.043747356 0.011443391 -0.000113082 -0.003638408 0.003286781 -0.007147706 -0.004794238 -0.016467399 0.002122480 0.006291418 0.002099731 0.004418629 -0.021795237 -0.007723730 0.012300798 0.002907299 0.014392293 0.011373158 -0.006755985 -0.008864856 -0.013162058 0.003214987 -0.005244777 0.015113620 0.001380633 0.006301771 0.016065219 -0.001699980 -0.008125031 -0.013925148 0.003256642 0.003208200 -0.016885736 -0.000523917 -0.012705997 -0.034543102 -0.039317359 -0.010555636 -0.009488386 0.015296745 -0.029509693 -0.004265939 0.020190205 0.018531090 0.000888570 -0.008281796 0.002524569 0.003995963 0.008428059 -0.002840310 -0.002176616 0.006871548 0.003495461 0.001698504 -0.002040161 -0.000572095 -0.001396337 0.000099160 -0.004726563 0.000610727 0.001638590 -0.004746774 0.000661717 0.001657579 -0.002551644 0.003411693 0.000721151 0.002553748 -0.003923709 -0.000850329 -0.003377962 -0.003194218 0.001340045 0.001945185 -0.003527260 -0.003474883 0.006483653 0.003830334 0.003694171 0.030775969 0.002779949 -0.014659337 0.049452793 0.013044331 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.225672302460 -728.225677572389 -0.000005269929 -728.225676714219 0.000000858170 -728.225677666913 -0.000000952694 -728.225677681010 -0.000000014097 -728.225677682686 -0.000000001676 -728.225677682876 -0.000000000189 -728.225677682915 -0.000000000039 -728.225677682905 0.000000000010 -728.225677683 9 7.245159496440e+02 -3.816204207830e+03 1.303304824832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13248 0.85920 0.95757 0.89925 1.11613 1.09919 1.17960 0.34813 0.27703 0.39696 1.13254 0.85914 0.97921 0.84688 1.14458 1.15642 1.07443 0.39282 0.35568 0.27563 1.17435 0.81375 0.75082 0.49869 0.89524 0.91837 0.79203 -0.15097 -0.04381 0.16876 1.17438 0.81389 0.75339 0.39322 0.86098 0.92639 0.79326 -0.10019 -0.15270 0.14996 1.17436 0.81381 0.75576 0.44371 0.89585 0.92539 0.78418 -0.26287 -0.08017 0.14752 1.17419 0.81412 0.72042 0.74837 0.86328 0.96255 0.88287 0.09418 0.28327 0.15577 1.17439 0.81404 0.75318 0.55997 0.90278 0.93086 0.77820 0.13676 0.12892 0.24037 1.17436 0.81397 0.75150 0.56482 0.92993 0.91175 0.77676 0.19013 0.02819 0.24948 1.17438 0.81401 0.75277 0.56587 0.91883 0.91572 0.77853 0.19632 0.09139 0.24245 1.17438 0.81400 0.75288 0.55577 0.91451 0.92059 0.77651 0.18473 0.09479 0.24143 1.17440 0.81414 0.75413 0.52461 0.89509 0.94180 0.77261 0.02913 0.12214 0.21505 1.17441 0.81411 0.75409 0.53533 0.89429 0.94040 0.77004 0.01958 0.14155 0.21914 1.17441 0.81415 0.75420 0.53273 0.89856 0.93542 0.77216 0.05688 0.08047 0.22350 1.17471 0.81389 0.81108 0.24927 0.79720 0.77041 0.84705 0.09376 0.06624 0.08672 1.17434 0.81421 0.74481 0.67008 0.78437 0.97722 0.85733 0.05925 0.18526 0.12446 1.17455 0.81408 0.76161 0.25050 0.92208 0.79325 0.82353 -0.08370 0.15927 0.13895 1.17456 0.81412 0.74329 0.56378 0.94729 0.79891 0.79606 0.16302 0.24476 0.21872 0.50826 0.23567 0.50736 0.24340 0.51610 0.24796 0.51541 0.21772 0.51566 0.24502 0.51586 0.24634 0.51593 0.25544 0.51619 0.25659 0.51602 0.25501 0.49945 0.23172 0.50803 0.24240 0.49775 0.22243 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 27 28 29 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.265526 -0.217328 0.182763 0.387422 0.402454 -0.699018 -0.419477 -0.390883 -0.450273 -0.429579 -0.243103 -0.262950 -0.242482 0.289679 -0.391324 0.245868 -0.464521 0.256071 0.249243 0.235943 0.266861 0.239320 0.237795 0.228632 0.227224 0.228979 0.268830 0.249562 0.279818 0.00000 -1.01398554e-01 -4.80729153e-01 -2.70424122e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2577 -1.2219 -0.6873 1.4254 -83.4122 -90.8494 -101.1734 -4.7336 -6.3386 -5.8129 8.3995 0.9623 -9.3617 -4.7336 -6.3386 -5.8129 41.1985 -9.7829 4.2527 -28.4243 -16.0048 4.0566 9.4115 -4.4512 -2.1455 -11.1205 -3955.8752 -1323.9231 -296.9665 73.2277 -239.9783 141.3088 16.8843 35.4422 41.0457 -1060.4541 -903.5364 -317.3328 -2.4765 -14.8671 45.9476 0 -728.2256777 4.273E-9 3.205E-5 6.2447881,0.7154425,-6.9602306,-3.5192898,-4.7125752,-4.3217389 C01 [X(C15H12O2)] -0.1013986 -0.4807292 -0.2704241 @ 0.000080346 -0.000053397 0.000048362 0.000013763 -0.000037790 -0.000023162 0.000094349 -0.000014364 -0.000027504 -0.000048124 -0.000046374 0.000029050 -0.000087134 0.000012209 0.000024911 0.000074457 -0.000006387 -0.000030155 -0.000031159 0.000041974 0.000004934 -0.000004954 0.000053545 -0.000002791 0.000005806 -0.000039349 -0.000004734 0.000011915 0.000035345 -0.000006162 0.000043461 0.000013967 -0.000015596 -0.000043781 -0.000027935 0.000020617 0.000035725 -0.000031018 -0.000011342 -0.000081709 0.000089954 0.000021866 -0.000084691 0.000007083 -0.000028317 0.000051939 0.000000311 -0.000011066 -0.000004668 0.000010570 0.000001355 0.000000754 0.000003257 0.000004164 -0.000009642 -0.000002439 -0.000004537 0.000003933 -0.000013823 -0.000004729 0.000002898 -0.000010679 0.000001579 0.000000848 0.000012627 -0.000004884 0.000000094 -0.000011207 -0.000000791 -0.000018716 -0.000008479 0.000002611 0.000014524 0.000009765 -0.000004683 -0.000012414 0.000011784 0.000003008 0.000011467 0.000007024 0.000000706 0.000003252 -0.000000512 0.000002843 -0.000022541 -0.000005663 0.000014446 212.15929999999992 AuxInfo=1/0/N:17,16,13,12,11,10,9,7,8,15,6,5,4,3,14,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1C3C3C3CC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s8;s10s12;s1s2s6;s1;s15;s16;s6;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000246074 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C15H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:17,16,13,12,11,10,9,7,8,15,6,5,4,3,14,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1C3C3C3CC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s8;s10s12;s1s2s6;s1;s15;s16;s6;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17761.inp" -scrdir="/scratch/" chk=000246074-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 000246074 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 16 16 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000208 0.000056 0.094569 0.029975 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.551453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1060.1577553540 194 456 194 59 59 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 29 29 29 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 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,13,12,11,10,9,7,8,15,6,5,4,3,14,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1C3C3C3CC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s8;s10s12;s1s2s6;s1;s15;s16;s6;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341251 0.000000 3.850980 4.015642 0.000000 3.489152 3.152324 1.446113 0.000000 5.236689 5.108676 1.451696 2.495293 0.000000 2.411658 2.479482 2.588238 1.526910 3.906929 0.000000 4.654987 3.683732 2.458728 1.399581 2.837649 2.528057 0.000000 3.417320 4.357742 1.436788 2.531551 2.479636 3.013920 3.791807 0.000000 6.075986 5.438358 2.493963 2.858421 1.433953 4.384839 2.446406 3.792152 0.000000 6.027184 6.203604 2.491082 3.804317 1.434357 5.079187 4.271950 2.835476 2.497211 0.000000 5.839219 4.839323 2.858098 2.467348 2.454871 3.857669 1.429123 4.293938 1.394235 3.769040 0.000000 4.538281 5.584346 2.466751 3.803779 2.845433 4.411273 4.925012 1.397419 4.279364 2.445441 5.125111 0.000000 5.749956 6.408365 2.864619 4.310228 2.462816 5.285083 5.124406 2.455794 3.774520 1.395750 4.917628 1.430137 0.000000 1.409946 1.247170 3.324872 2.545840 4.627590 1.528303 3.468551 3.455371 5.183953 5.673815 4.718951 4.753770 5.732002 0.000000 1.501635 2.775548 5.059463 4.785053 6.340965 3.807922 5.852139 4.535987 7.181359 7.014092 6.974332 5.443368 6.640753 2.471268 0.000000 2.445541 3.612083 6.277046 5.826052 7.627061 4.597449 6.832716 5.760310 8.415711 8.361850 8.073370 6.708006 7.972633 3.367060 1.465870 0.000000 3.537903 4.580148 7.383132 6.839417 8.763189 5.500209 7.793882 6.872245 9.517557 9.529911 9.093819 7.831034 9.129531 4.380680 2.697844 1.232185 0.000000 2.393879 3.322761 2.821716 2.190552 4.216095 1.102011 3.347536 2.821169 4.913051 5.207642 4.574870 4.150143 5.188812 2.152435 3.891907 4.567813 5.404647 0.000000 3.142907 2.747428 3.468155 2.155010 4.638279 1.104443 2.598641 4.068533 4.837042 5.918569 4.020056 5.460548 6.259895 2.121158 4.429109 4.969259 5.705150 1.784605 0.000000 4.888356 3.620990 3.452521 2.159546 3.933552 2.713230 1.096006 4.685209 3.430863 5.367887 2.184606 5.906861 6.197639 3.579549 6.033985 6.837508 7.686367 3.619133 2.333404 0.000000 2.545736 3.979134 2.195326 2.775331 3.475700 2.653693 4.163934 1.094607 4.682711 3.929888 4.952313 2.156341 3.443532 2.913254 3.714428 4.825449 5.890499 2.227606 3.725711 4.878202 0.000000 7.122932 6.438915 3.482391 3.954922 2.186329 5.481327 3.446504 4.663542 1.096511 2.717897 2.168737 4.907686 4.108949 6.247813 8.179215 9.449999 10.569805 5.990302 5.910765 4.342372 5.629797 0.000000 7.081610 7.090795 3.478329 4.675750 2.183304 6.044218 4.898826 3.932137 2.712486 1.096685 4.101273 3.445252 2.168190 6.655435 8.034818 9.402978 10.581165 6.230084 6.813936 5.975311 5.026561 2.470657 0.000000 6.757024 5.511634 3.953122 3.448171 3.451769 4.714359 2.186475 5.389113 2.165936 4.659974 1.095205 6.195766 5.894910 5.544982 7.850006 8.896316 9.875829 5.487259 4.681643 2.502406 6.030219 2.507787 4.808076 0.000000 4.729800 6.127651 3.458427 4.691721 3.941150 5.047000 5.904580 2.163441 5.375089 3.432767 6.197105 1.095752 2.188667 5.239885 5.474152 6.660486 7.735023 4.627182 6.117959 6.837871 2.480119 5.984840 4.344963 7.274951 0.000000 6.654379 7.410024 3.960060 5.405738 3.457598 6.352322 6.194065 3.442158 4.661583 2.166811 5.892473 2.191191 1.095519 6.743730 7.443280 8.774794 9.926855 6.200816 7.340180 7.274528 4.338341 4.810877 2.505191 6.819508 2.514009 0.000000 2.126948 2.297095 5.147256 4.800536 6.302352 4.008138 5.687243 4.851003 7.000021 7.032017 6.735668 5.767355 6.809752 2.506116 1.105573 2.128769 3.259588 4.371691 4.564653 5.824782 4.219021 7.955714 7.984488 7.533567 5.931292 7.630616 0.000000 2.076085 3.645131 5.189100 5.216716 6.404481 4.414820 6.393642 4.405711 7.404254 6.859532 7.399458 5.060994 6.291349 3.230606 1.102410 2.130556 3.257381 4.349499 5.194955 6.730545 3.600318 8.350495 7.877340 8.342510 4.906809 6.973976 1.811592 0.000000 4.547957 5.506920 8.374623 7.771392 9.771165 6.374111 8.683489 7.870947 10.499136 10.559832 10.018427 8.835172 10.153548 5.336717 3.772927 2.307265 1.075107 6.239147 6.465724 8.497800 6.865073 11.562191 11.617066 10.767587 8.708444 10.947178 4.291123 4.290682 0.000000 C15H12O2 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 0 0 0 212.15929999999992 AuxInfo=1/0/N:17,16,13,12,11,10,9,7,8,15,6,5,4,3,14,2,1/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.1/rA:29OO1C3C3C3CC3C3C3C3C3C3C3C3CC2C2HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s5;s5;s7s9;s8;s10s12;s1s2s6;s1;s15;s16;s6;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8872112 0.2644264 0.2152905 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= 8001 NPrTT= 41434 LenC2= 7172 LenP2D= 23913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.32D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 190 190 190 190 191 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -727.959761291970 -727.903285277536 0.056476014434 -728.083949135180 -0.180663857645 -728.121148156468 -0.037199021288 -728.219039887718 -0.097891731250 -728.224150415300 -0.005110527582 -728.225113147133 -0.000962731833 -728.225577963195 -0.000464816062 -728.225591524132 -0.000013560937 -728.225641810712 -0.000050286580 -728.225641186827 0.000000623885 -728.225642223491 -0.000001036663 -728.225642238802 -0.000000015312 -728.225642309930 -0.000000071128 -728.225642313091 -0.000000003161 -728.225642313395 -0.000000000304 -728.225642313390 0.000000000005 -728.225642313419 -0.000000000028 -728.225642313 18 7.245161204824e+02 -3.816204693311e+03 1.303305175161e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614127. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.85D-15 1.11D-09 XBig12= 5.17D+02 1.42D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.85D-15 1.11D-09 XBig12= 1.46D+02 2.20D+00. 87 vectors produced by pass 2 Test12= 8.85D-15 1.11D-09 XBig12= 1.24D+00 1.99D-01. 87 vectors produced by pass 3 Test12= 8.85D-15 1.11D-09 XBig12= 3.64D-04 2.22D-03. 69 vectors produced by pass 4 Test12= 8.85D-15 1.11D-09 XBig12= 1.00D-07 3.08D-05. 10 vectors produced by pass 5 Test12= 8.85D-15 1.11D-09 XBig12= 9.87D-12 3.93D-07. 3 vectors produced by pass 6 Test12= 8.85D-15 1.11D-09 XBig12= 2.29D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 430 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.731 0.924 193.456 25.787 0.447 89.684 378.499 -1.316 426.197 75.735 13.881 163.547 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1731.200S 2018-01-31T11:56:42.000+01:00 -18.81815 -18.77110 -10.03912 -9.98723 -9.92892 -9.92546 -9.92485 -9.92071 -9.92060 -9.91940 -9.90962 -9.90937 -9.90935 -9.90885 -9.90882 -9.90852 -9.90637 -1.01562 -0.94123 -0.79960 -0.75337 -0.73537 -0.71837 -0.68164 -0.67400 -0.65811 -0.63410 -0.56673 -0.55764 -0.54356 -0.51975 -0.49181 -0.46645 -0.46256 -0.45404 -0.44986 -0.44434 -0.43052 -0.41027 -0.40042 -0.39273 -0.38041 -0.37708 -0.36483 -0.35362 -0.34824 -0.34325 -0.33108 -0.32113 -0.29820 -0.29271 -0.29157 -0.27417 -0.25949 -0.25791 -0.24973 -0.23702 -0.22474 -0.19668 -0.07527 -0.05676 -0.04334 -0.03339 -0.01064 -0.00133 0.04464 0.07844 0.08466 0.09533 0.10216 0.10797 0.11734 0.11809 0.12346 0.12786 0.13686 0.14154 0.14281 0.15050 0.15681 0.16773 0.17309 0.19040 0.19768 0.20098 0.20897 0.21727 0.22361 0.22866 0.23986 0.24594 0.24837 0.25315 0.26338 0.26504 0.27987 0.28537 0.30000 0.30539 0.31726 0.32489 0.32638 0.33851 0.34084 0.35350 0.36019 0.36473 0.37240 0.37638 0.38178 0.38439 0.39521 0.40075 0.40173 0.40872 0.41421 0.41790 0.42529 0.43272 0.44066 0.44647 0.46380 0.47685 0.48895 0.49576 0.50484 0.51965 0.52443 0.54919 0.56011 0.57050 0.57428 0.59525 0.61072 0.62697 0.63909 0.65439 0.69673 0.70858 0.72858 0.74064 0.77620 0.78150 0.78843 0.80680 0.81824 0.84001 0.86489 0.87707 0.90304 0.90908 0.93825 0.94487 0.95176 0.96407 0.97804 0.99178 1.01095 1.01370 1.05014 1.07011 1.08718 1.12092 1.13656 1.16844 1.18178 1.18919 1.23460 1.24760 1.27035 1.31119 1.33421 1.40434 1.44655 1.47959 1.65181 1.69584 22.26097 22.33249 22.43365 22.47381 22.56541 22.56775 22.57547 22.61222 22.63621 22.66816 22.69562 22.72247 22.73909 22.76679 22.79436 41.48419 41.52827 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 27 28 29 O O C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.265595 -0.217467 0.183085 0.387206 0.402398 -0.699010 -0.419368 -0.391095 -0.450311 -0.429588 -0.243098 -0.262952 -0.242464 0.289968 -0.391355 0.245807 -0.464496 0.256063 0.249239 0.235914 0.266929 0.239330 0.237798 0.228630 0.227229 0.228977 0.268814 0.249593 0.279821 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C C C C C C C C C -0.265595 -0.217467 0.183085 0.387206 0.402398 -0.193708 -0.183454 -0.124166 -0.210981 -0.191789 -0.014468 -0.035723 -0.013488 0.289968 0.127052 0.245807 -0.184675 0.00000 -6.03798540e-02 4.67003455e-01 3.04563743e-01 2.14731349e+02 9.23573113e-01 1.93455811e+02 2.57870835e+01 4.47210544e-01 8.96835321e+01 -9.3899 -0.0006 -0.0006 -0.0005 3.4391 6.7567 9.6599 21.2117 40.5088 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 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|A|A|A|A|A|A|A|A|A 8.6804 21.0649 40.4773 56.5428 86.0777 144.4260 178.0390 204.2756 237.9314 261.4782 282.7912 307.6619 363.4250 417.0790 432.5719 468.0686 472.7623 505.6185 528.0989 537.7503 562.9416 609.3475 632.7946 634.5972 682.3709 685.4890 731.3842 747.5528 785.0159 785.6380 802.5627 819.9449 861.3047 885.6793 901.3274 921.8525 941.0301 965.3018 966.5128 986.7741 995.1514 1006.7405 1021.8212 1042.2709 1071.0513 1090.3233 1150.8094 1174.9845 1182.6707 1212.9341 1236.3181 1239.6869 1252.2277 1277.4909 1300.5912 1338.3810 1380.9072 1406.2279 1420.3692 1443.1932 1446.5355 1456.4337 1465.0102 1519.0038 1589.7099 1600.5698 1634.5048 1656.9409 2149.6024 3014.6307 3024.3794 3087.2456 3090.3084 3121.5154 3123.8444 3133.1183 3133.7742 3150.7939 3159.0969 3164.4698 3424.9063 4.8935 6.8080 4.6314 5.7270 5.5378 4.5621 4.0774 5.3663 4.9963 4.7527 4.4392 2.3845 3.7246 3.3528 2.7148 4.8352 3.5764 6.1791 4.5116 6.9879 3.9782 5.2237 1.2334 3.5099 1.2813 4.7514 3.3502 1.4306 5.1871 2.7870 2.0762 2.1349 2.7156 2.3569 4.1251 1.6348 2.0919 2.5668 1.7329 1.3702 1.3442 2.2093 3.3377 2.3851 2.9491 2.0901 1.4515 1.1710 1.1814 1.3849 1.1136 1.7565 1.8100 1.6188 1.5517 1.2943 2.0533 3.1345 5.1870 2.1912 1.1022 2.4914 1.1446 3.6986 7.5448 5.3167 6.4883 9.8137 6.0010 1.0581 1.0599 1.1040 1.1017 1.0861 1.0861 1.0901 1.0910 1.0945 1.0992 1.1000 1.1605 0.0002 0.0018 0.0045 0.0108 0.0242 0.0561 0.0761 0.1319 0.1666 0.1915 0.2092 0.1330 0.2898 0.3436 0.2993 0.6241 0.4710 0.9307 0.7413 1.1906 0.7428 1.1428 0.2910 0.8328 0.3515 1.3154 1.0559 0.4710 1.8833 1.0135 0.7879 0.8457 1.1870 1.0893 1.9745 0.8185 1.0914 1.4092 0.9538 0.7861 0.7843 1.3193 2.0532 1.5266 1.9933 1.4639 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