Gaussian 09 GINC-KIMIK2103 CBGUSER 000142581 EM64L-G09RevD.01 17-Jul-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 124.09570000000001 0 1 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,10,1/E:(1,2,3,4)(5,6)(7,8)/CRV:7.3,8.3,9.3,10.1/rA:20O1CCC3C3CCCCC3HHHHHHHHHH/rB:;;s2;s3s4;s2;s2s6;s3;s3s8;s1s4s5;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21276.inp" -scrdir="/scratch/" chk=000142581.chk nprocshared=8 mem=21GB #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 000142581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 2 3 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 4 6 7 11 5 8 9 12 5 10 10 7 13 14 15 16 9 17 18 19 20 1.1685 1.4529 1.5005 1.5006 1.0845 1.4038 1.5248 1.5248 1.0861 1.2817 1.3701 1.4116 1.5006 1.0835 1.0835 1.0835 1.0836 1.5007 1.0836 1.0835 1.0835 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 7 5 5 5 8 9 2 2 3 3 2 2 7 7 13 2 2 6 6 15 3 3 9 9 17 3 3 8 8 19 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 6 7 11 11 11 8 9 12 12 12 5 10 4 10 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 4 5 118.8294 118.826 114.5466 116.9841 117.0214 120.443 120.4504 114.418 115.8152 115.7648 148.6892 147.0878 150.9139 148.1543 119.2243 117.7437 117.5902 117.6862 114.1795 117.7247 119.322 117.6887 117.5591 114.1498 118.8954 117.4959 117.5954 117.7534 114.3024 117.5147 118.8119 117.751 117.6149 114.3329 153.1274 152.0264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 11 11 4 4 11 11 4 4 11 11 8 8 9 9 12 12 5 5 12 12 5 5 12 12 2 2 5 3 13 13 14 14 17 17 18 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 6 6 6 6 8 8 8 8 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 5 10 10 10 7 7 7 7 9 9 9 9 5 10 5 10 5 10 13 14 13 14 15 16 15 16 4 10 4 10 4 10 17 18 17 18 19 20 19 20 3 1 1 1 15 16 15 16 19 20 19 20 -124.7953 55.5203 -55.1888 125.1268 90.0417 -89.6426 1.6795 -143.8639 146.0108 0.4674 143.8498 -1.7689 -0.5375 -146.1563 55.1975 -125.0934 124.8075 -55.4835 -90.0421 89.667 2.2056 -142.5997 146.9867 2.1814 142.6236 -2.1351 -2.0841 -146.8427 0.0148 0.1069 -179.711 -0.1167 -142.7863 -0.1284 -0.027 142.6309 -143.0864 0.1092 0.0231 143.2187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3114 LenP2D= 11240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.16D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00537 0.01030 0.01981 0.02019 0.02135 0.02256 0.02795 0.02911 0.03015 0.03096 0.03172 0.03371 0.03584 0.03755 0.04068 0.04191 0.09398 0.09949 0.10337 0.10528 0.10954 0.11066 0.12780 0.14622 0.16040 0.16131 0.16574 0.17608 0.17704 0.23895 0.24821 0.25565 0.25984 0.27530 0.28009 0.29858 0.31389 0.34772 0.35318 0.35467 0.35561 0.35567 0.35579 0.35588 0.35612 0.35671 0.35827 0.36309 0.38806 0.42114 0.45024 0.62623 1.01107 RFO step: Lambda=-7.03168132D-07. 1 2 3 0.00225562 0.00000386 0.00000000 0.00000459 0.00000357 0.00000357 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.36528 2.76297 2.92860 2.94425 2.06766 2.76266 2.92890 2.94551 2.06748 2.64822 2.76796 2.76799 2.87540 2.06713 2.06622 2.06571 2.06640 2.87516 2.06740 2.06622 2.06580 2.06630 2.11414 2.09206 1.99425 2.03219 2.01477 2.11300 2.08892 1.99593 2.03353 2.01504 2.58239 2.62876 2.58194 2.62898 2.04744 2.04098 2.06459 2.07060 1.99736 2.03584 2.03929 2.07506 2.07088 2.00136 2.04737 2.04051 2.06623 2.06964 1.99705 2.03528 2.03881 2.07473 2.07244 2.00115 2.64302 2.64257 -0.38559 2.76818 0.82286 -2.30655 -2.95870 0.19508 -0.01088 -2.48395 2.55059 0.07752 2.44256 -0.01859 -0.05194 -2.51309 -0.39038 2.79395 0.81581 -2.28305 -2.96737 0.21696 -0.01663 -2.48831 2.54889 0.07721 2.44293 -0.01636 -0.05040 -2.50968 0.03067 -0.00471 -3.13894 -0.02849 -2.56063 0.01632 -0.01201 2.56493 -2.56179 0.01704 -0.01261 2.56621 -0.00004 0.00001 0.00011 0.00009 -0.00002 0.00008 0.00003 -0.00001 0.00001 -0.00010 -0.00009 -0.00005 -0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00008 -0.00006 -0.00001 0.00001 0.00003 -0.00001 -0.00010 0.00005 0.00001 0.00004 0.00009 0.00002 -0.00004 -0.00004 0.00002 0.00003 -0.00005 0.00008 -0.00007 -0.00007 0.00003 -0.00007 0.00005 0.00003 0.00001 0.00001 -0.00002 0.00005 -0.00004 -0.00003 0.00003 -0.00006 0.00003 0.00002 -0.00001 0.00005 -0.00007 0.00008 -0.00004 -0.00002 0.00004 0.00004 0.00008 -0.00007 -0.00002 -0.00005 0.00000 -0.00008 -0.00008 0.00002 0.00003 0.00000 0.00006 -0.00002 0.00003 0.00003 -0.00002 0.00002 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00005 -0.00003 0.00006 -0.00001 -0.00005 0.00001 -0.00003 0.00002 -0.00005 0.00001 -0.00006 0.00006 0.00008 0.00094 0.00021 -0.00014 0.00020 0.00109 -0.00077 0.00005 -0.00053 -0.00066 -0.00008 -0.00056 -0.00002 -0.00007 0.00011 -0.00005 -0.00027 -0.00018 0.00005 0.00009 0.00011 -0.00054 -0.00053 0.00055 -0.00001 0.00042 -0.00006 0.00046 0.00018 -0.00051 -0.00009 0.00072 -0.00098 0.00085 -0.00068 -0.00128 0.00071 -0.00038 0.00041 0.00030 0.00029 0.00040 -0.00025 0.00049 -0.00070 -0.00025 0.00071 -0.00077 0.00054 0.00006 0.00010 0.00125 -0.00072 0.00004 -0.00052 0.00004 0.00004 -0.00333 -0.00016 -0.00430 -0.00113 -0.00342 -0.00024 -0.00069 -0.00043 -0.00043 -0.00017 0.00086 0.00114 -0.00007 0.00021 0.00033 -0.00140 0.00029 -0.00144 0.00113 -0.00060 0.00151 0.00071 0.00090 0.00011 0.00102 0.00006 0.00007 -0.00089 0.00084 -0.00360 -0.00169 0.00277 -0.00074 -0.00183 -0.00005 -0.00113 0.00052 -0.00195 0.00026 -0.00221 -0.00008 -0.00011 0.00026 0.00006 0.00004 0.00006 -0.00043 0.00017 -0.00001 0.00007 0.00015 -0.00007 0.00003 0.00008 -0.00006 0.00005 0.00000 0.00005 0.00001 -0.00010 0.00002 0.00001 -0.00019 -0.00042 0.00024 0.00050 -0.00031 0.00053 0.00022 -0.00045 0.00000 -0.00007 0.00004 0.00003 0.00015 -0.00018 -0.00031 -0.00008 0.00015 0.00010 0.00008 -0.00047 0.00012 0.00016 0.00045 -0.00024 -0.00049 0.00007 -0.00011 0.00013 0.00017 -0.00021 0.00029 0.00015 0.00037 -0.00031 -0.00016 0.00015 0.00023 0.00332 -0.00009 0.00301 -0.00094 0.00215 -0.00076 -0.00032 0.00034 0.00078 -0.00035 0.00059 0.00033 0.00127 0.00051 -0.00217 0.00088 -0.00179 0.00039 -0.00229 -0.00005 0.00025 -0.00006 0.00024 -0.00078 -0.00034 -0.00014 0.00030 0.00024 -0.00217 -0.00031 0.00193 -0.00106 -0.00044 -0.00045 0.00017 -0.00089 -0.00060 -0.00049 -0.00020 -0.00002 -0.00003 0.00120 0.00027 -0.00010 0.00026 0.00066 -0.00060 0.00004 -0.00046 -0.00051 -0.00015 -0.00052 0.00005 -0.00012 0.00016 -0.00005 -0.00023 -0.00016 -0.00005 0.00010 0.00012 -0.00071 -0.00095 0.00080 0.00049 0.00011 0.00048 0.00068 -0.00026 -0.00050 -0.00015 0.00077 -0.00094 0.00100 -0.00086 -0.00159 0.00063 -0.00023 0.00050 0.00039 -0.00018 0.00051 -0.00009 0.00094 -0.00094 -0.00074 0.00078 -0.00088 0.00067 0.00024 -0.00011 0.00154 -0.00057 0.00040 -0.00083 -0.00012 0.00018 -0.00311 0.00316 -0.00438 0.00188 -0.00436 0.00191 -0.00145 -0.00075 -0.00009 0.00061 0.00051 0.00174 0.00025 0.00148 0.00083 -0.00358 0.00118 -0.00323 0.00152 -0.00289 0.00146 0.00096 0.00084 0.00034 0.00025 -0.00028 -0.00006 -0.00059 0.00109 -0.00577 -0.00200 0.00470 -0.00180 -0.00227 -0.00050 -0.00096 -0.00037 -0.00254 -0.00023 -0.00241 2.36526 2.76294 2.92980 2.94452 2.06756 2.76292 2.92957 2.94490 2.06752 2.64776 2.76744 2.76784 2.87488 2.06718 2.06610 2.06587 2.06635 2.87493 2.06724 2.06617 2.06590 2.06642 2.11343 2.09111 1.99505 2.03269 2.01488 2.11347 2.08960 1.99567 2.03303 2.01489 2.58316 2.62782 2.58294 2.62812 2.04586 2.04161 2.06437 2.07110 1.99774 2.03567 2.03980 2.07496 2.07182 2.00042 2.04663 2.04128 2.06535 2.07032 1.99729 2.03518 2.04035 2.07415 2.07284 2.00032 2.64290 2.64275 -0.38870 2.77134 0.81848 -2.30467 -2.96305 0.19699 -0.01233 -2.48469 2.55049 0.07813 2.44307 -0.01686 -0.05169 -2.51162 -0.38955 2.79037 0.81699 -2.28627 -2.96585 0.21407 -0.01517 -2.48735 2.54973 0.07755 2.44317 -0.01664 -0.05046 -2.51027 0.03176 -0.01047 -3.14094 -0.02379 -2.56243 0.01405 -0.01251 2.56397 -2.56215 0.01450 -0.01284 2.56381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000046 0.007421 0.002253 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.683815e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 2 2 3 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 4 6 7 11 5 8 9 12 5 10 10 7 13 14 15 16 9 17 18 19 20 1.2517 1.4621 1.5497 1.558 1.0942 1.4619 1.5499 1.5587 1.0941 1.4014 1.4647 1.4648 1.5216 1.0939 1.0934 1.0931 1.0935 1.5215 1.094 1.0934 1.0932 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 4 4 4 6 7 5 5 5 8 9 2 2 3 3 2 2 7 7 13 2 2 6 6 15 3 3 9 9 17 3 3 8 8 19 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 6 7 11 11 11 8 9 12 12 12 5 10 4 10 13 14 13 14 14 15 16 15 16 16 17 18 17 18 18 19 20 19 20 20 4 5 121.1313 119.8662 114.2619 116.4361 115.4378 121.0657 119.6865 114.3581 116.5128 115.4535 147.9602 150.6168 147.9342 150.6297 117.3099 116.9397 118.2924 118.6365 114.4401 116.6453 116.8429 118.8919 118.6525 114.6696 117.3054 116.9126 118.3861 118.5817 114.4224 116.6131 116.815 118.8732 118.742 114.6575 151.4342 151.4079 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 6 6 7 7 11 11 4 4 11 11 4 4 11 11 8 8 9 9 12 12 5 5 12 12 5 5 12 12 2 2 5 3 13 13 14 14 17 17 18 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 6 6 6 6 8 8 8 4 4 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 5 5 8 8 8 8 9 9 9 9 5 10 10 10 7 7 7 7 9 9 9 5 10 5 10 5 10 13 14 13 14 15 16 15 16 4 10 4 10 4 10 17 18 17 18 19 20 19 20 3 1 1 1 15 16 15 16 19 20 19 -22.0929 158.6053 47.1464 -132.1555 -169.5208 11.1774 -0.6234 -142.3197 146.1379 4.4417 139.9483 -1.0653 -2.9761 -143.9897 -22.3671 160.0817 46.7423 -130.8089 -170.018 12.4308 -0.9527 -142.5697 146.0409 4.4238 139.9695 -0.9372 -2.8876 -143.7942 1.7574 -0.2696 -179.8479 -1.6321 -146.713 0.9348 -0.6882 146.9597 -146.7795 0.9764 -0.7226 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,10,1/E:(1,2,3,4)(5,6)(7,8)/CRV:7.3,8.3,9.3,10.1/rA:20O1CCC3C3CCCCC3HHHHHHHHHH/rB:;;s2;s3s4;s2;s2s6;s3;s3s8;s1s4s5;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.641580 0.000000 3.641164 3.750433 0.000000 2.469605 1.452922 2.599579 0.000000 2.504304 2.633531 1.403792 1.281651 0.000000 4.185882 1.500453 4.882361 2.542595 3.724650 0.000000 4.773524 1.500574 4.263288 2.542655 3.445915 1.500597 0.000000 4.813298 4.309220 1.524810 3.470976 2.542595 5.213637 4.288671 0.000000 4.231088 4.922605 1.524837 3.730766 2.542712 5.798449 5.201631 1.500653 0.000000 1.168529 2.707502 2.707355 1.370118 1.411583 3.498689 3.804643 3.847409 3.545174 0.000000 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6PZ 2 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13237 0.85931 0.97217 0.80544 1.31484 1.08248 1.04452 0.39890 0.19121 0.33654 1.17411 0.81422 0.73243 0.53482 0.89400 0.90013 0.91418 0.09088 0.07062 0.10485 1.17409 0.81422 0.73090 0.53709 0.90160 0.90105 0.91267 0.08730 0.07917 0.10664 1.17427 0.81364 0.76067 0.37453 0.95196 0.95310 0.75640 -0.08001 -0.02060 0.17019 1.17426 0.81366 0.76228 0.35842 0.96199 0.95569 0.74430 -0.07962 0.00924 0.18093 1.17417 0.81437 0.73458 0.58174 0.90974 0.89284 0.90496 0.18379 0.13300 0.17979 1.17416 0.81436 0.73338 0.58244 0.93013 0.85805 0.92020 0.20692 0.10229 0.20743 1.17419 0.81436 0.73376 0.58811 0.92694 0.85449 0.91632 0.20791 0.10006 0.20848 1.17420 0.81436 0.73512 0.58655 0.90551 0.88983 0.90123 0.18035 0.12903 0.18393 1.17419 0.81404 0.76998 0.16462 0.99967 0.89207 0.76340 0.24814 0.09907 0.14627 0.51559 0.22021 0.51365 0.22203 0.51639 0.23499 0.51801 0.23582 0.51826 0.23233 0.51774 0.24843 0.51770 0.24777 0.51825 0.23389 0.51806 0.23736 0.51634 0.23464 -0.1221 4.4933 1.0942 4.6262 -50.7869 -71.5166 -55.4469 0.1386 0.0313 -1.5896 8.4632 -12.2665 3.8033 0.1386 0.0313 -1.5896 -0.3029 24.4261 6.0804 -0.3571 -0.4454 11.8693 -0.1592 -7.4650 8.3555 0.0710 -1295.7302 -740.1327 -142.9286 0.8772 -0.8147 0.8033 -13.7576 0.2764 3.1731 -344.5603 -250.1361 -134.8236 22.1847 0.6548 -0.3596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,10,1/E:(1,2,3,4)(5,6)(7,8)/CRV:7.3,8.3,9.3,10.1/rA:20O1CCC3C3CCCCC3HHHHHHHHHH/rB:;;s2;s3s4;s2;s2s6;s3;s3s8;s1s4s5;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.839881 0.000000 3.839659 3.879746 0.000000 2.632952 1.462101 2.751991 0.000000 2.632815 2.752329 1.461936 1.401378 0.000000 5.195398 1.549746 4.200041 2.623429 3.520782 0.000000 5.068042 1.558028 4.341345 2.614184 3.570506 1.521597 0.000000 5.197493 4.199361 1.549909 3.519511 2.622584 4.042429 4.123512 0.000000 5.060601 4.334089 1.558694 3.565504 2.612253 4.116012 4.678094 1.521468 0.000000 1.251653 2.831147 2.831088 1.464740 1.464756 4.071925 3.999433 4.073202 3.992986 0.000000 3.939229 1.094161 4.820376 2.156304 3.551599 2.260249 2.255905 5.271334 5.316978 3.204431 0.000000 3.942061 4.821911 1.094062 3.552758 2.157215 5.272525 5.326551 2.261216 2.256615 3.207012 5.695340 0.000000 5.377876 2.270206 3.615417 2.821439 3.291774 1.093877 2.256019 3.285860 3.215720 4.176037 3.151393 4.708047 0.000000 5.938561 2.265528 5.215242 3.506162 4.503615 1.093399 2.259525 5.052417 4.990046 4.904287 2.533369 6.288029 1.838965 0.000000 5.740399 2.269352 5.404927 3.488102 4.564460 2.262180 1.093127 5.162960 5.766906 4.794576 2.518774 6.361440 3.159223 2.573791 0.000000 5.154659 2.271950 3.879749 2.795276 3.370229 2.259778 1.093490 3.450908 4.318443 4.042812 3.138020 4.801716 2.564438 3.160728 1.840778 0.000000 5.380369 3.616017 2.270416 3.290507 2.820172 3.289560 3.223554 1.094021 2.257079 4.177597 4.708900 3.151926 2.633802 4.298084 4.215131 2.495606 0.000000 5.944611 5.216736 2.265359 4.504004 3.506187 5.053634 5.000835 1.093397 2.258788 4.908599 6.289472 2.534325 4.293982 6.057640 5.984666 4.189162 1.838903 0.000000 5.731988 5.397181 2.269615 4.559611 3.486478 5.154010 5.766843 2.261892 1.093175 4.787733 6.350757 2.519111 4.205882 5.971247 6.853622 5.379832 3.160120 2.572456 0.000000 5.140383 3.867796 2.272185 3.361821 2.791591 3.439399 4.313225 2.260628 1.093438 4.030651 4.786570 3.137707 2.486592 4.173946 5.373850 4.193359 2.567430 3.161073 1.840651 0.000000 1.3128945 1.2561632 0.7145673 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= 118 118 118 118 118 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3106 LenP2D= 11221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -423.198071099113 -423.268608347837 -0.070537248724 -423.354781722239 -0.086173374402 -422.971359300856 0.383422421383 -423.371938843048 -0.400579542192 -423.407479234756 -0.035540391708 -423.408502388473 -0.001023153718 -423.408555980834 -0.000053592360 -423.408558344236 -0.000002363403 -423.408517787932 0.000040556304 -423.408517872582 -0.000000084650 -423.408517901874 -0.000000029292 -423.408517936158 -0.000000034284 -423.408517940606 -0.000000004448 -423.408517940787 -0.000000000181 -423.408517940814 -0.000000000027 -423.408517940818 -0.000000000003 -423.408517941 17 4.227236515703e+02 -1.948216526139e+03 6.208217651244e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27404479. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.80523096e-02 1.76778988e+00 4.30474205e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001757666 -0.145422823 -0.043176392 -0.010214534 -0.003597394 0.012242154 -0.030143208 0.023368409 0.005908628 0.147996297 0.046087954 0.017734600 -0.106803645 0.004993833 0.002966131 0.020680593 -0.009549885 -0.012974807 0.000878165 0.028856507 -0.001776954 0.000812820 0.018640629 0.003711085 -0.011559375 -0.010298300 -0.004354778 -0.013035679 0.044395620 0.014493324 0.002680933 -0.001046429 0.007413136 -0.003345860 -0.000633481 0.006743435 -0.001681235 -0.005118183 -0.004833077 0.006769503 -0.001505191 0.000555999 0.002439390 0.006499414 0.002301015 -0.006371726 0.002347919 -0.002668584 0.006404111 0.002559098 -0.002941251 -0.002506217 0.006371503 0.002700479 -0.006654540 -0.001866891 0.000994043 0.001896540 -0.005082311 -0.005038186 0.147996297 0.033063383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -423.460253306839 -423.460380391649 -0.000127084811 -423.460379784136 0.000000607513 -423.460380981287 -0.000001197151 -423.460456262615 -0.000075281328 -423.460455997452 0.000000265163 -423.460456343367 -0.000000345915 -423.460456345591 -0.000000002224 -423.460456350191 -0.000000004600 -423.460456350227 -0.000000000036 -423.460456350229 -0.000000000003 -423.460456350233 -0.000000000003 -423.460456350 12 4.213313749534e+02 -1.926924921161e+03 6.109573884709e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27405463. IVT= 63470 IEndB= 63470 NGot= 2818572288 MDV= 2792151389 LenX= 2792151389 LenY= 2792136548 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= 7260 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 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 -18.729633 -9.983856 -9.947350 -9.947014 -9.940836 -9.940808 -9.927763 -9.927689 -9.926783 -9.926700 -0.923830 -0.832872 -0.804500 -0.793792 -0.612090 -0.592896 -0.562077 -0.559602 -0.499585 -0.482556 -0.457212 -0.451221 -0.412440 -0.384461 -0.376257 -0.365967 -0.349646 -0.346343 -0.341576 -0.318712 -0.295133 -0.292853 -0.289619 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1.112959 1.583662 1.302634 1.152385 1.870359 1.256551 1.149970 1.079380 1.576939 1.225967 1.500026 1.355089 1.429808 1.743652 2.272904 1.542022 2.093267 1.024630 1.123569 1.063650 1.181208 1.375580 1.332353 1.366799 1.105538 1.341905 1.479787 1.841706 1.470498 1.082526 1.241188 0.929752 1.026633 1.242814 1.596954 1.127501 1.456163 1.288057 1.133966 1.608615 1.115004 1.325149 1.142088 1.908406 1.144633 2.121787 1.623861 1.601569 2.129979 1.605165 1.404773 2.668376 2.674039 2.746654 2.190188 1.566576 1.664758 1.653277 1.789753 1.958410 1.758479 1.400774 1.669290 2.689781 2.216182 2.795098 3.121701 2.606486 3.032731 2.987706 2.854188 2.787448 3.003944 3.031404 2.714423 2.754512 3.004170 2.979004 2.602434 2.612121 2.913796 2.575604 2.648047 2.781405 2.687935 2.751360 2.747683 2.805456 5.067965 57.426885 57.413236 57.423847 57.383583 57.389120 57.389324 57.379059 57.375451 57.391230 105.846032 4.213313749534D+02 PT1384.900S 2017-07-17T19:49:05.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13255 0.85917 0.97936 0.84950 1.29584 1.03197 1.04193 0.42474 0.26330 0.32715 1.17421 0.81424 0.73133 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0.082726 0.083859 -0.481398 -0.481741 -0.481075 -0.481921 -0.012773 0.264320 0.264480 0.235012 0.251684 0.256866 0.236114 0.234957 0.251473 0.256923 0.236180 0.00000 1.55709886e-02 1.95045245e+00 -1.34643739e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0396 4.9576 -3.4223 6.0242 -47.5774 -71.1177 -66.2249 -0.4939 -0.1945 10.2045 14.0626 -9.4777 -4.5849 -0.4939 -0.1945 10.2045 1.8609 26.5071 -61.9448 1.1209 2.5715 -14.7535 0.8053 17.5703 -37.3672 -0.3641 -923.3469 -782.0852 -472.0305 -14.9756 -19.7191 -22.0046 262.5144 -21.6636 215.9324 -284.7868 -243.8154 -256.4242 60.4971 -4.2326 0.5656 0 -423.4604564 5.229E-9 1.164E-4 10.4552021,-7.0464548,-3.4087473,-0.3672167,-0.1446253,7.5867829 C01 [X(C9H10O1)] 0.015571 1.9504525 -1.3464374 @ 0.000021047 -0.000030678 -0.000121894 0.000133678 -0.000369629 0.000113563 -0.000008383 0.000079496 0.000060468 -0.000250274 -0.000061725 -0.000124083 0.000212905 -0.000189742 -0.000182127 0.000152584 0.000177036 -0.000089194 -0.000233333 0.000031418 -0.000117411 -0.000167416 0.000052443 -0.000003682 0.000170295 0.000008460 0.000189724 -0.000008292 0.000262963 0.000282172 -0.000002499 0.000040531 0.000028931 -0.000002507 0.000005450 0.000022157 -0.000043928 -0.000057923 0.000048341 -0.000026963 0.000023587 0.000006648 0.000025817 0.000023646 0.000013845 0.000082297 0.000033249 0.000040540 -0.000020334 -0.000080076 -0.000033216 0.000023918 0.000026308 -0.000021359 -0.000012679 0.000016217 -0.000009439 -0.000045934 0.000008968 -0.000103985 124.09570000000001 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,10,1/E:(1,2,3,4)(5,6)(7,8)/CRV:7.3,8.3,9.3,10.1/rA:20O1CCC3C3CCCCC3HHHHHHHHHH/rB:;;s2;s3s4;s2;s2s6;s3;s3s8;s1s4s5;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000142581 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,10,1/E:(1,2,3,4)(5,6)(7,8)/CRV:7.3,8.3,9.3,10.1/rA:20O1CCC3C3CCCCC3HHHHHHHHHH/rB:;;s2;s3s4;s2;s2s6;s3;s3s8;s1s4s5;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2463.inp" -scrdir="/scratch/" chk=000142581-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 000142581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000278 0.000117 0.037564 0.013551 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.849139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 471.1756981304 120 280 120 36 36 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,10,1/E:(1,2,3,4)(5,6)(7,8)/CRV:7.3,8.3,9.3,10.1/rA:20O1CCC3C3CCCCC3HHHHHHHHHH/rB:;;s2;s3s4;s2;s2s6;s3;s3s8;s1s4s5;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.839880 0.000000 3.839658 3.879746 0.000000 2.632951 1.462100 2.751991 0.000000 2.632815 2.752328 1.461936 1.401378 0.000000 5.195398 1.549747 4.200041 2.623429 3.520782 0.000000 5.068042 1.558029 4.341346 2.614185 3.570507 1.521597 0.000000 5.197492 4.199361 1.549909 3.519511 2.622584 4.042429 4.123512 0.000000 5.060601 4.334089 1.558695 3.565505 2.612253 4.116012 4.678095 1.521468 0.000000 1.251652 2.831147 2.831088 1.464739 1.464756 4.071926 3.999433 4.073202 3.992986 0.000000 3.939229 1.094160 4.820376 2.156304 3.551599 2.260248 2.255905 5.271333 5.316978 3.204431 0.000000 3.942062 4.821911 1.094061 3.552758 2.157215 5.272525 5.326551 2.261215 2.256615 3.207013 5.695340 0.000000 5.377876 2.270206 3.615418 2.821440 3.291774 1.093877 2.256019 3.285860 3.215720 4.176037 3.151393 4.708047 0.000000 5.938561 2.265529 5.215242 3.506163 4.503615 1.093399 2.259525 5.052417 4.990047 4.904287 2.533369 6.288030 1.838966 0.000000 5.740398 2.269353 5.404927 3.488102 4.564460 2.262180 1.093126 5.162960 5.766906 4.794576 2.518774 6.361440 3.159223 2.573791 0.000000 5.154659 2.271950 3.879749 2.795276 3.370229 2.259778 1.093490 3.450908 4.318443 4.042812 3.138019 4.801716 2.564438 3.160728 1.840778 0.000000 5.380369 3.616017 2.270417 3.290507 2.820173 3.289560 3.223554 1.094021 2.257079 4.177598 4.708899 3.151926 2.633802 4.298084 4.215131 2.495605 0.000000 5.944610 5.216735 2.265359 4.504003 3.506186 5.053633 5.000835 1.093396 2.258787 4.908599 6.289471 2.534325 4.293981 6.057639 5.984665 4.189161 1.838902 0.000000 5.731988 5.397180 2.269616 4.559611 3.486478 5.154010 5.766843 2.261892 1.093174 4.787733 6.350756 2.519111 4.205882 5.971246 6.853621 5.379831 3.160120 2.572456 0.000000 5.140383 3.867795 2.272185 3.361822 2.791591 3.439399 4.313225 2.260629 1.093438 4.030651 4.786570 3.137707 2.486591 4.173946 5.373849 4.193358 2.567430 3.161072 1.840651 0.000000 C9H10O 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 0 124.09570000000001 AuxInfo=1/0/N:6,7,8,9,2,3,4,5,10,1/E:(1,2,3,4)(5,6)(7,8)/CRV:7.3,8.3,9.3,10.1/rA:20O1CCC3C3CCCCC3HHHHHHHHHH/rB:;;s2;s3s4;s2;s2s6;s3;s3s8;s1s4s5;s2;s3;s6;s6;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;; 1.3128945 1.2561631 0.7145673 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= 3240 NPrTT= 16530 LenC2= 3106 LenP2D= 11221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 1.03D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -423.269763396811 -423.318722423166 -0.048959026355 -423.380563686570 -0.061841263405 -423.052033448904 0.328530237666 -423.437031543996 -0.384998095092 -423.459658995975 -0.022627451979 -423.460401898155 -0.000742902180 -423.460414018075 -0.000012119920 -423.460414910094 -0.000000892019 -423.460469742936 -0.000054832842 -423.460469610958 0.000000131978 -423.460469831393 -0.000000220435 -423.460469841903 -0.000000010510 -423.460469843694 -0.000000001791 -423.460469843799 -0.000000000105 -423.460469843860 -0.000000000061 -423.460469843855 0.000000000005 -423.460469844 17 4.213313304513e+02 -1.926924872620e+03 6.109573741943e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27405423. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27402040. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.80D-15 1.59D-09 XBig12= 1.73D+02 9.55D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.80D-15 1.59D-09 XBig12= 6.83D+01 2.48D+00. 60 vectors produced by pass 2 Test12= 4.80D-15 1.59D-09 XBig12= 2.02D-01 8.82D-02. 60 vectors produced by pass 3 Test12= 4.80D-15 1.59D-09 XBig12= 6.28D-05 1.01D-03. 34 vectors produced by pass 4 Test12= 4.80D-15 1.59D-09 XBig12= 9.55D-09 1.75D-05. 5 vectors produced by pass 5 Test12= 4.80D-15 1.59D-09 XBig12= 1.34D-12 1.81D-07. 1 vectors produced by pass 6 Test12= 4.80D-15 1.59D-09 XBig12= 5.18D-16 5.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.731 -0.044 112.642 -0.408 0.032 68.804 185.755 -0.191 213.045 0.388 0.145 114.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT542.900S 2017-07-17T19:51:39.000+02:00 -18.72963 -9.98386 -9.94735 -9.94702 -9.94084 -9.94081 -9.92776 -9.92769 -9.92678 -9.92670 -0.92383 -0.83287 -0.80450 -0.79379 -0.61209 -0.59290 -0.56208 -0.55960 -0.49958 -0.48256 -0.45721 -0.45122 -0.41244 -0.38446 -0.37626 -0.36597 -0.34965 -0.34634 -0.34158 -0.31871 -0.29513 -0.29285 -0.28962 -0.28167 -0.21648 -0.17636 -0.06000 0.00266 0.04475 0.05695 0.06775 0.07960 0.08270 0.08809 0.09007 0.09192 0.11905 0.13336 0.13860 0.16703 0.17320 0.19265 0.19340 0.19743 0.20485 0.22287 0.22941 0.23713 0.24386 0.25812 0.26993 0.27334 0.28116 0.29167 0.29318 0.29917 0.31929 0.33073 0.33787 0.36138 0.36760 0.36860 0.38912 0.39587 0.39817 0.40624 0.43093 0.43841 0.44714 0.46696 0.51112 0.55769 0.55906 0.56665 0.59747 0.60397 0.66049 0.72820 0.81813 0.85022 0.88724 0.89995 0.91658 0.93206 0.95933 0.98050 1.00085 1.00668 1.03812 1.07314 1.07541 1.12815 1.14467 1.16869 1.19495 1.22943 1.26297 1.27479 1.29307 1.65508 22.27474 22.49667 22.51834 22.58222 22.58317 22.58786 22.59845 22.63720 22.70640 41.54456 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 O C C C C C C C C C H H H H H H H H H H -0.205527 -0.254807 -0.255300 0.082709 0.083764 -0.481400 -0.481752 -0.481069 -0.481923 -0.012679 0.264336 0.264447 0.235004 0.251692 0.256875 0.236114 0.234923 0.251494 0.256920 0.236178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.205527 0.009530 0.009147 0.082709 0.083764 0.005296 0.011238 0.005347 0.011176 -0.012679 0.00000 1.08557691e-02 -2.37007018e+00 8.92977877e-04 1.08731217e+02 -4.35504034e-02 1.12642053e+02 -4.08326443e-01 3.16527971e-02 6.88039418e+01 -8.1100 -0.0009 -0.0007 -0.0002 2.8782 8.0335 50.5260 54.7297 95.5736 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 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 50.4344 54.6873 95.5729 117.1087 173.9894 206.2829 241.5118 358.1675 372.6516 593.9389 611.3825 622.6878 666.8448 732.6460 783.3247 788.9190 791.0301 805.0303 859.0398 872.2224 877.8296 889.7044 958.6362 1026.2315 1039.8584 1062.9411 1065.1177 1068.2030 1071.6800 1095.6041 1096.7992 1167.1323 1169.3716 1169.4219 1193.1346 1240.1835 1351.4732 1385.3404 1440.5506 1443.7182 1456.6208 1469.7733 1630.4367 1874.4580 3099.9561 3100.3045 3109.1499 3109.3203 3142.1625 3143.2254 3199.4839 3200.1367 3219.1166 3220.6523 2.8400 2.9026 3.9285 3.1867 4.6888 2.7814 4.5109 3.8341 4.5053 3.2489 8.6943 3.3714 9.8516 1.4838 1.0598 3.0177 3.1080 1.4343 1.4077 3.9694 1.8076 4.6911 3.4609 1.3186 1.2132 1.2068 1.2317 1.9256 1.5824 1.1718 1.1635 2.6380 1.4395 1.4578 2.3533 1.4469 1.5179 2.7219 1.0872 1.0929 1.2433 1.2430 10.4477 12.2520 1.0515 1.0513 1.0615 1.0616 1.0906 1.0906 1.1177 1.1174 1.1156 1.1151 0.0043 0.0051 0.0211 0.0257 0.0836 0.0697 0.1550 0.2898 0.3686 0.6753 1.9147 0.7702 2.5811 0.4693 0.3832 1.1066 1.1458 0.5477 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