Gaussian 09 GINC-KIMIK2076 CBGUSER 000233147 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:3,11,9,5,8,4,10,6,7,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19O1OCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s4;s6;s2s8;s9s10;s3;s3;s5;s5;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32216.inp" -scrdir="/scratch/" chk=000233147.chk nprocshared=4 mem=3GB #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 000233147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 8 8 9 9 10 11 7 10 19 4 5 12 13 6 8 7 14 15 7 9 10 16 11 17 11 18 1.2057 1.3681 0.9901 1.5057 1.5427 1.1062 1.1061 1.4158 1.3882 1.533 1.1042 1.1042 1.4798 1.3952 1.4098 1.0823 1.395 1.0927 1.4072 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 12 3 3 6 3 3 3 7 7 14 4 4 7 1 1 5 4 4 10 6 6 11 2 2 8 9 9 10 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 5 12 13 12 13 13 6 8 8 7 14 15 14 15 15 7 9 9 5 6 6 10 16 16 11 17 17 8 11 11 10 18 18 112.6137 105.0782 111.2925 111.3038 111.5734 111.5802 106.129 111.1998 127.7948 121.0054 106.5707 112.209 112.2143 110.0976 110.1075 105.6854 109.9645 121.3014 128.7341 124.8484 127.9647 107.1869 116.5382 121.8191 121.6426 118.9546 120.1359 120.9095 121.6974 114.8734 123.4292 118.7712 121.7278 119.501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 19 19 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 8 8 3 3 6 6 3 3 14 14 15 15 4 4 9 9 4 4 7 7 4 4 16 16 6 6 17 17 2 2 8 8 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 8 11 6 8 6 8 6 8 7 14 15 7 14 15 7 14 15 7 9 7 9 10 16 10 16 1 6 1 6 1 6 1 5 1 5 11 17 11 17 2 11 2 11 10 18 10 18 9 18 9 18 -0.0034 179.994 -0.0171 179.9872 120.8935 -59.1022 -120.9421 59.0622 0.0127 -120.5662 120.6069 -120.7131 118.708 -0.1189 120.7559 0.177 -118.65 0.0148 -179.9906 -179.9892 0.0054 179.9911 -0.0066 -0.0042 179.9981 179.9561 -0.0047 -58.1187 121.9206 58.0187 -121.942 -179.9651 -0.006 0.0408 179.9999 -0.0037 179.9995 179.9899 -0.007 179.9987 0.0015 -0.0036 179.9992 0.001 -179.9978 179.9978 -0.001 -179.9973 0.0015 0.0001 179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3249 LenP2D= 11911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.69D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00372 0.01032 0.01409 0.01696 0.01984 0.02034 0.02074 0.02110 0.02114 0.02143 0.02153 0.02449 0.03877 0.04398 0.05365 0.05758 0.08018 0.08386 0.08503 0.10893 0.11926 0.15991 0.16020 0.16943 0.18801 0.22594 0.23005 0.23761 0.24807 0.24932 0.25126 0.26747 0.28169 0.30427 0.32133 0.33011 0.33042 0.33248 0.33279 0.34537 0.35053 0.35447 0.38527 0.41349 0.43475 0.43955 0.46109 0.48650 0.50308 0.52281 0.70355 RFO step: Lambda=-3.62911442D-06. 1 2 3 0.00164198 0.00000612 0.00000000 0.00000510 0.00000129 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.38483 2.64752 1.87065 2.88352 2.94197 2.08981 2.08981 2.67809 2.65928 2.92405 2.08762 2.08768 2.79888 2.67869 2.68091 2.07532 2.65274 2.06889 2.68912 2.06672 1.94324 1.82669 1.93676 1.93726 1.95161 1.95205 1.86130 1.94205 2.24143 2.09971 1.85626 1.96879 1.96892 1.90286 1.90390 1.86212 1.92515 2.11529 2.24274 2.18881 2.21969 1.87461 2.06311 2.11415 2.10592 2.07711 2.09050 2.11557 2.13678 2.02180 2.12461 2.08655 2.13042 2.06622 -0.00011 -3.14141 0.00077 -3.13991 2.10872 -1.03197 -2.10798 1.03452 -0.00352 -2.08862 2.08295 -2.10158 2.09650 -0.01512 2.09540 0.01030 -2.10132 0.00248 -3.13981 -3.13994 0.00096 3.14009 -0.00094 -0.00052 -3.14155 3.13383 0.00502 -1.02177 2.13260 1.00552 -2.12330 -3.13323 -0.00471 0.00913 3.13765 -0.00076 3.14159 3.13999 -0.00084 -3.14136 -0.00007 -0.00033 3.14095 0.00016 -3.14118 3.14098 -0.00036 3.14156 -0.00028 0.00025 -3.14158 -0.00058 -0.00017 -0.00013 0.00000 0.00007 0.00004 0.00004 0.00005 0.00002 0.00001 0.00009 -0.00001 0.00018 0.00002 0.00015 -0.00002 0.00008 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00005 -0.00008 0.00003 0.00014 -0.00013 -0.00001 -0.00001 -0.00001 0.00002 0.00005 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00004 -0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00002 0.00013 -0.00003 0.00002 0.00008 -0.00008 -0.00003 0.00011 -0.00005 0.00000 -0.00012 -0.00008 -0.00009 -0.00006 0.00006 0.00004 0.00003 0.00000 0.00021 -0.00020 0.00022 -0.00019 0.00021 -0.00020 -0.00022 0.00020 -0.00026 0.00016 0.00005 0.00000 0.00009 0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00003 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00063 -0.00026 -0.00003 0.00001 -0.00035 0.00002 0.00002 -0.00026 -0.00009 0.00091 0.00012 0.00005 0.00099 -0.00019 0.00019 0.00039 0.00016 0.00005 0.00009 0.00009 0.00029 0.00010 0.00009 -0.00033 0.00024 -0.00013 0.00003 0.00021 -0.00007 -0.00013 0.00018 0.00040 0.00034 -0.00018 -0.00108 0.00027 0.00004 0.00003 -0.00007 0.00055 0.00003 -0.00052 0.00050 0.00005 -0.00056 0.00000 0.00059 -0.00059 -0.00017 0.00084 -0.00067 0.00027 -0.00044 0.00017 0.00010 -0.00019 -0.00091 -0.00174 -0.00052 -0.00135 -0.00064 -0.00147 0.00356 0.00343 0.00253 0.00326 0.00314 0.00224 0.00315 0.00303 0.00213 -0.00229 -0.00164 -0.00154 -0.00089 0.00138 0.00085 0.00048 -0.00005 0.00714 -0.00496 0.00762 -0.00448 0.00724 -0.00486 -0.00782 0.00455 -0.00853 0.00384 0.00071 -0.00001 0.00150 0.00077 -0.00023 0.00007 0.00030 0.00060 -0.00016 -0.00039 0.00058 0.00034 0.00005 0.00027 -0.00023 -0.00001 -0.00018 -0.00021 -0.00021 -0.00006 0.00036 0.00007 0.00007 0.00035 0.00007 -0.00069 0.00000 0.00000 -0.00036 0.00013 0.00016 -0.00044 0.00003 0.00004 -0.00019 -0.00008 -0.00026 -0.00012 0.00035 0.00031 -0.00004 -0.00008 -0.00040 -0.00011 0.00002 0.00009 0.00003 -0.00045 -0.00046 0.00086 0.00079 -0.00065 -0.00005 -0.00009 0.00014 -0.00031 0.00007 0.00025 -0.00043 -0.00007 0.00050 0.00019 -0.00051 0.00032 0.00027 -0.00092 0.00064 -0.00040 0.00048 -0.00008 0.00001 0.00000 -0.00004 -0.00009 0.00002 -0.00003 -0.00005 -0.00010 0.00021 -0.00061 0.00093 -0.00012 -0.00094 0.00060 0.00047 -0.00035 0.00119 -0.00015 -0.00010 -0.00010 -0.00006 0.00010 0.00006 0.00004 0.00000 0.00049 -0.00030 0.00045 -0.00033 0.00058 -0.00020 -0.00052 0.00028 -0.00057 0.00023 0.00004 0.00000 0.00009 0.00006 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00081 -0.00048 -0.00024 -0.00005 0.00001 0.00009 0.00009 0.00009 -0.00002 0.00021 0.00012 0.00005 0.00063 -0.00005 0.00036 -0.00006 0.00019 0.00009 -0.00010 0.00001 0.00003 -0.00001 0.00044 -0.00002 0.00019 -0.00021 -0.00037 0.00010 -0.00006 -0.00005 0.00021 -0.00005 -0.00012 0.00069 -0.00030 -0.00039 -0.00001 -0.00006 0.00007 0.00025 0.00010 -0.00027 0.00007 -0.00002 -0.00006 0.00020 0.00007 -0.00027 0.00011 -0.00008 -0.00002 -0.00014 0.00005 0.00009 0.00010 -0.00018 -0.00095 -0.00183 -0.00050 -0.00137 -0.00068 -0.00156 0.00376 0.00282 0.00346 0.00314 0.00219 0.00283 0.00362 0.00268 0.00332 -0.00244 -0.00174 -0.00164 -0.00095 0.00147 0.00090 0.00052 -0.00004 0.00763 -0.00525 0.00807 -0.00481 0.00782 -0.00506 -0.00834 0.00483 -0.00910 0.00407 0.00075 -0.00001 0.00159 0.00083 -0.00024 0.00006 0.00033 0.00063 -0.00016 -0.00041 0.00061 0.00036 0.00003 0.00028 -0.00025 0.00000 2.38402 2.64705 1.87041 2.88348 2.94197 2.08990 2.08990 2.67818 2.65926 2.92426 2.08775 2.08774 2.79951 2.67864 2.68126 2.07526 2.65293 2.06898 2.68902 2.06673 1.94327 1.82668 1.93720 1.93725 1.95180 1.95184 1.86093 1.94215 2.24137 2.09966 1.85647 1.96874 1.96879 1.90354 1.90361 1.86173 1.92514 2.11523 2.24281 2.18906 2.21979 1.87434 2.06318 2.11414 2.10587 2.07731 2.09057 2.11530 2.13689 2.02172 2.12458 2.08641 2.13047 2.06631 0.00000 -3.14159 -0.00018 3.14144 2.10822 -1.03334 -2.10866 1.03296 0.00025 -2.08580 2.08641 -2.09845 2.09869 -0.01228 2.09902 0.01297 -2.09800 0.00004 -3.14156 -3.14158 0.00001 3.14156 -0.00003 0.00000 3.14159 3.14146 -0.00023 -1.01370 2.12779 1.01334 -2.12836 -3.14157 0.00012 0.00003 -3.14147 -0.00001 3.14159 3.14158 -0.00001 3.14159 -0.00001 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000581 0.000101 0.009375 0.001642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.344785e-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 1 2 2 3 3 3 3 4 4 5 5 5 6 6 8 8 9 9 10 11 7 10 19 4 5 12 13 6 8 7 14 15 7 9 10 16 11 17 11 18 1.262 1.401 0.9899 1.5259 1.5568 1.1059 1.1059 1.4172 1.4072 1.5473 1.1047 1.1048 1.4811 1.4175 1.4187 1.0982 1.4038 1.0948 1.423 1.0937 -DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 10 4 4 4 5 5 12 3 3 6 3 3 3 7 7 14 4 4 7 1 1 5 4 4 10 6 6 11 2 2 8 9 9 10 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 5 12 13 12 13 13 6 8 8 7 14 15 14 15 15 7 9 9 5 6 6 10 16 16 11 17 17 8 11 11 10 18 18 111.3395 104.6618 110.9679 110.997 111.8188 111.8442 106.6444 111.2713 128.4244 120.3043 106.356 112.8034 112.8107 109.0256 109.0856 106.6918 110.303 121.1973 128.4997 125.4097 127.1786 107.4071 118.2074 121.1321 120.6606 119.0096 119.777 121.2134 122.4285 115.8404 121.7311 119.5503 122.0642 118.3855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 19 19 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 8 8 3 3 6 6 3 3 14 14 15 15 4 4 9 9 4 4 7 7 4 4 16 16 6 6 17 17 2 2 8 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 8 11 6 8 6 8 6 8 7 14 15 7 14 15 7 14 15 7 9 7 9 10 16 10 16 1 6 1 6 1 6 1 5 1 5 11 17 11 17 2 11 2 11 10 18 10 18 9 18 9 -0.006 -179.9894 0.0441 180.0962 120.8206 -59.1273 -120.7783 59.2737 -0.2014 -119.6692 119.3442 -120.4118 120.1204 -0.8662 120.0577 0.5899 -120.3967 0.1421 -179.898 -179.9051 0.0548 179.9138 -0.0537 -0.03 180.0025 179.5555 0.2877 -58.5433 122.189 57.6118 -121.656 -179.5208 -0.2698 0.523 -180.226 -0.0437 180.0 179.9083 -0.0481 180.0135 -0.0041 -0.0189 179.9635 0.0092 -179.9762 179.9649 -0.0204 179.9981 -0.016 0.0146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3,11,9,5,8,4,10,6,7,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19O1OCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s4;s6;s2s8;s9s10;s3;s3;s5;s5;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.481126 0.000000 3.630092 5.014541 0.000000 3.538461 3.653100 1.505722 0.000000 2.432330 6.058555 1.542692 2.419839 0.000000 2.416349 4.113483 2.411084 1.415756 2.424940 0.000000 1.205747 5.580822 2.465538 2.371639 1.532983 1.479762 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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 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 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 1.13243 0.85924 0.97346 0.83059 1.24889 1.18648 0.97687 0.33659 0.27953 0.34027 1.13226 0.85947 0.94728 0.88811 1.06179 1.10695 1.30510 0.29049 0.30393 0.52101 1.17421 0.81422 0.72183 0.64532 0.85807 0.90594 0.93094 0.09183 0.15425 0.24642 1.17441 0.81378 0.76211 0.38966 0.92938 0.92160 0.73355 -0.13631 -0.18300 0.19888 1.17424 0.81418 0.72499 0.63729 0.89608 0.86487 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0 0 0 0 0 140.0951 AuxInfo=1/0/N:3,11,9,5,8,4,10,6,7,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19O1OCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s4;s6;s2s8;s9s10;s3;s3;s5;s5;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.591197 0.000000 3.707331 5.105076 0.000000 3.596285 3.729219 1.525894 0.000000 2.499966 6.155709 1.556822 2.440208 0.000000 2.458735 4.192106 2.430182 1.417183 2.441136 0.000000 1.262000 5.661935 2.484894 2.378806 1.547342 1.481104 0.000000 4.861751 2.471259 2.641525 1.407232 3.822835 2.449762 3.709017 0.000000 3.127882 3.686715 3.775894 2.469583 3.830812 1.417501 2.610912 2.861510 0.000000 5.208865 1.401009 3.890807 2.424911 4.808027 2.793015 4.260952 1.418674 2.442529 0.000000 4.512518 2.392857 4.344337 2.832394 4.824461 2.431021 3.849515 2.482165 1.403772 1.423023 0.000000 4.420767 5.389154 1.105882 2.181519 2.219563 3.184465 3.252523 2.988671 4.455586 4.296657 4.899872 0.000000 4.421903 5.391205 1.105879 2.181884 2.219880 3.184485 3.250254 2.989965 4.456582 4.298365 4.901488 1.773848 0.000000 2.826702 6.869633 2.230973 3.213591 1.104724 3.191511 2.174666 4.545817 4.519915 5.539874 5.541770 2.980152 2.396497 0.000000 2.822424 6.865300 2.231088 3.211372 1.104754 3.188476 2.175466 4.542938 4.515426 5.535760 5.536953 2.396213 2.981983 1.772562 0.000000 5.778379 2.740336 2.934470 2.187325 4.364053 3.452221 4.565747 1.098211 3.959647 2.192650 3.475807 3.028700 3.030201 5.022894 5.020648 0.000000 2.942793 4.573246 4.608046 3.455575 4.340847 2.179296 2.890769 3.956091 1.094808 3.445576 2.182215 5.311585 5.312294 4.944578 4.940118 5.054281 0.000000 5.281548 2.571021 5.437945 3.925149 5.868133 3.439783 4.784345 3.454675 2.190136 2.168138 1.093659 5.975139 5.976924 6.564468 6.559252 4.353983 2.551738 0.000000 7.133057 0.989906 5.125234 3.929162 6.358972 4.679866 6.096839 2.536982 4.423401 1.987986 3.244019 5.288196 5.290220 7.051840 7.048035 2.382145 5.389264 3.547352 0.000000 2.4552504 0.7861407 0.5999574 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3248 LenP2D= 11854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.92D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -497.362718659926 -497.375663513605 -0.012944853680 -497.509576524060 -0.133913010455 -497.529096372533 -0.019519848473 -497.567786040918 -0.038689668385 -497.568925841317 -0.001139800400 -497.569024324586 -0.000098483269 -497.569056231927 -0.000031907342 -497.569059169437 -0.000002937510 -497.569082987704 -0.000023818267 -497.569083070533 -0.000000082829 -497.569083120907 -0.000000050374 -497.569083162317 -0.000000041410 -497.569083170114 -0.000000007797 -497.569083170488 -0.000000000374 -497.569083170527 -0.000000000040 -497.569083170526 0.000000000002 -497.569083170528 -0.000000000002 -497.569083171 18 4.957270000027e+02 -2.294568218881e+03 7.346606585097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03448754e+00 1.73346578e+00 -4.08517207e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.049170909 -0.068850446 0.000001800 0.027969448 0.005375269 -0.000001232 -0.003850209 0.011132243 0.000016520 -0.008882636 -0.002650092 -0.000006113 -0.006188165 0.009834920 -0.000038658 -0.006261390 0.011671261 -0.000030986 0.042117952 0.057059453 0.000065283 0.000824492 -0.007914788 0.000007172 0.001614899 -0.014089235 -0.000003030 -0.001748092 0.002760094 -0.000006537 -0.003885133 -0.006121975 0.000005288 0.000666105 0.000233452 0.000144844 0.000670033 0.000236639 -0.000156963 -0.000275437 -0.001859699 -0.001027666 -0.000270801 -0.001874137 0.001028415 0.004227771 0.009227248 -0.000000061 -0.001007285 -0.001594224 -0.000000153 0.003760211 -0.001335917 0.000000751 -0.000310853 -0.001240066 0.000001326 0.068850446 0.015669991 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.576345589400 -497.576392948605 -0.000047359205 -497.576383181105 0.000009767500 -497.576394713178 -0.000011532073 -497.576394966037 -0.000000252859 -497.576395031110 -0.000000065073 -497.576395032491 -0.000000001381 -497.576395032557 -0.000000000066 -497.576395032575 -0.000000000018 -497.576395032575 -0.000000000001 -497.576395033 10 4.951693123069e+02 -2.280235424605e+03 7.278230604942e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.812127 -18.744673 -9.990567 -9.980666 -9.935412 -9.924953 -9.923862 -9.918737 -9.918688 -9.913436 -9.907757 -0.990602 -0.938099 -0.805697 -0.746560 -0.698292 -0.667942 -0.617023 -0.587397 -0.542039 -0.507065 -0.497125 -0.444747 -0.430870 -0.417990 -0.400901 -0.383441 -0.373226 -0.360804 -0.351441 -0.348291 -0.335272 -0.326862 -0.322988 -0.307690 -0.282925 -0.239905 -0.214128 -0.194174 -0.085517 -0.053163 0.002347 0.016664 0.076152 0.086812 0.092204 0.094842 0.121747 0.134523 0.149364 0.156649 0.161659 0.169226 0.189082 0.199076 0.215992 0.237670 0.241244 0.247483 0.253659 0.273803 0.288268 0.293887 0.304997 0.320732 0.328182 0.334222 0.342206 0.352157 0.365180 0.372219 0.374205 0.392401 0.410831 0.418124 0.419366 0.429084 0.446581 0.455205 0.467586 0.484708 0.512971 0.521625 0.526169 0.547730 0.590584 0.626995 0.629732 0.686767 0.698109 0.701024 0.721103 0.771815 0.783733 0.819778 0.859914 0.871072 0.897674 0.933725 0.949819 0.963372 0.985971 1.012211 1.038087 1.038943 1.095963 1.137412 1.162881 1.165471 1.179880 1.283422 1.404843 1.469770 1.689296 1.702968 22.256612 22.484565 22.554227 22.578862 22.580322 22.656795 22.684056 22.699767 22.779721 41.499185 41.559280 29.116745 29.117189 15.957621 15.955968 15.954019 15.953770 15.954963 15.954775 15.957158 15.951743 15.956143 2.585376 2.637612 1.531678 1.519002 1.676200 1.630347 1.640938 1.556912 1.583246 1.417403 1.612086 1.492699 0.894207 1.546154 1.252592 1.549961 1.327851 1.739244 1.222037 1.671969 1.938108 1.722813 1.384165 1.703544 1.692851 1.180919 1.735898 2.308751 1.838248 1.415959 1.871117 1.456299 1.346714 1.075552 1.660235 1.361204 1.289587 1.320634 1.348758 1.508422 1.846316 1.717214 1.429213 1.007578 0.906062 1.368558 1.962470 1.379600 1.545987 1.495540 1.216328 1.347786 1.342583 2.185031 1.185368 1.752788 2.488376 1.787358 1.975729 1.286560 1.984000 2.281418 1.749312 1.427994 2.666989 1.449521 2.151182 1.318164 2.215669 2.300832 1.547899 2.035306 2.421451 2.828384 2.512962 3.127548 2.427355 2.598882 1.964260 2.455125 2.716456 2.368046 2.649274 2.639549 2.810919 2.786828 2.877565 3.080825 2.904606 2.863368 2.980694 2.977000 2.776454 2.516859 2.947524 2.532572 2.765701 2.705041 2.748601 2.789142 2.875922 2.819790 5.165643 5.071704 57.412223 57.411250 57.407833 57.409828 57.405536 57.390535 57.382777 57.396418 57.387106 105.845846 105.843499 4.951693123069D+02 PT483.100S 2017-12-14T19:16:46.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C H H H H H H H H -0.164327 -0.416396 -0.543050 0.395932 -0.530051 0.117628 -0.013165 -0.590888 -0.342346 0.331719 -0.370420 0.238105 0.238104 0.251333 0.251366 0.247741 0.274691 0.264088 0.359935 0.00000 -9.92495 -9.92386 -9.91874 -9.91869 -9.91344 -9.90776 -0.99060 -0.93810 -0.80570 -0.74656 -0.69829 -0.66794 -0.61702 -0.58740 -0.54204 -0.50707 -0.49712 -0.44475 -0.43087 -0.41799 -0.40090 -0.38344 -0.37323 -0.36080 -0.35144 -0.34829 -0.33527 -0.32686 -0.32299 -0.30769 -0.28292 -0.23990 -0.21413 -0.19417 -0.08552 -0.05316 0.00235 0.01666 0.07615 0.08681 0.09220 0.09484 0.12175 0.13452 0.14936 0.15665 0.16166 0.16923 0.18908 0.19908 0.21599 0.23767 0.24124 0.24748 0.25366 0.27380 0.28827 0.29389 0.30500 0.32073 0.32818 0.33422 0.34221 0.35216 0.36518 0.37222 0.37420 0.39240 0.41083 0.41812 0.41937 0.42908 0.44658 0.45520 0.46759 0.48471 0.51297 0.52162 0.52617 0.54773 0.59058 0.62699 0.62973 0.68677 0.69811 0.70102 0.72110 0.77181 0.78373 0.81978 0.85991 0.87107 0.89767 0.93373 0.94982 0.96337 0.98597 1.01221 1.03809 1.03894 1.09596 1.13741 1.16288 1.16547 1.17988 1.28342 1.40484 1.46977 1.68930 1.70297 22.25661 22.48457 22.55423 22.57886 22.58032 22.65679 22.68406 22.69977 22.77972 41.49918 41.55928 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 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14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 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 1.13254 0.85915 0.97711 0.85757 1.23987 1.15440 0.97238 0.36107 0.29763 0.35499 1.13231 0.85943 0.94986 0.89839 1.04577 1.10022 1.30738 0.30378 0.29943 0.52651 1.17424 0.81423 0.72195 0.65456 0.84718 0.90134 0.93246 0.09607 0.15392 0.24110 1.17444 0.81380 0.76073 0.41548 0.91949 0.91612 0.73125 -0.12652 -0.17363 0.20261 1.17426 0.81419 0.72455 0.64543 0.89407 0.85263 0.93253 0.13325 0.10010 0.24971 1.17432 0.81384 0.75047 0.46355 0.90883 0.91386 0.80463 -0.02802 -0.18528 0.23978 1.17466 0.81378 0.79190 0.34276 0.90319 0.88291 0.66933 0.13618 0.11064 0.18056 1.17427 0.81410 0.73915 0.56229 0.91472 0.91322 0.82429 0.13726 0.20021 0.27587 1.17441 0.81401 0.75705 0.54561 0.91859 0.95506 0.72696 0.07749 0.15482 0.21610 1.17452 0.81402 0.78143 0.30998 0.75935 0.96447 0.78578 -0.00274 -0.09467 0.19624 1.17435 0.81414 0.75005 0.54877 0.93453 0.90655 0.78690 0.08256 0.10276 0.24848 0.51045 0.24992 0.51048 0.24979 0.50762 0.23977 0.50755 0.23923 0.51246 0.25054 0.51123 0.21328 0.51021 0.23029 0.48328 0.15771 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C H H H H H H H H -0.206705 -0.423079 -0.537041 0.366208 -0.520730 0.144033 -0.005919 -0.555393 -0.340100 0.311623 -0.349093 0.239627 0.239733 0.252611 0.253227 0.236994 0.275491 0.259507 0.359006 0.00000 1.04856125e+00 1.80120605e+00 -1.90634494e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6652 4.5782 -0.0048 5.2975 -68.4089 -57.6893 -65.0619 -3.1593 0.0160 0.0125 -4.6888 6.0307 -1.3419 -3.1593 0.0160 0.0125 33.9366 -2.4502 0.0721 28.0703 51.4006 -0.0240 -6.5208 -0.0677 0.0142 -0.0233 -1672.7911 -575.7030 -79.9989 42.7764 -0.0639 1.9252 0.0816 -0.1997 0.0876 -348.5052 -279.1343 -116.0935 0.1166 0.0132 2.4171 0 -497.576395 4.106E-9 2.925E-4 -3.4860389,4.4837032,-0.9976643,-2.3488636,0.0119015,0.0092996 C01 [X(C9H8O2)] 1.0485612 1.8012061 -0.0019063 @ 0.000358646 0.000454013 -0.000582998 -0.000128943 0.000081044 -0.000008172 0.000083265 -0.000031791 -0.000011810 -0.000033726 0.000041220 0.000001017 0.000092982 -0.000136721 -0.000585316 0.000133930 -0.000051291 -0.000479281 -0.000582143 -0.000485390 0.001669032 -0.000071451 0.000125197 0.000066899 -0.000032149 0.000084969 -0.000104543 0.000234845 -0.000070061 0.000005422 0.000101810 -0.000041643 0.000021895 -0.000014569 0.000065422 -0.000001154 -0.000014301 0.000049705 -0.000008960 -0.000098660 0.000163273 -0.000009079 0.000007902 -0.000069926 0.000005426 -0.000009457 -0.000012781 0.000001454 -0.000012113 -0.000042010 0.000008293 0.000016615 0.000005969 0.000015886 -0.000032480 -0.000129200 -0.000004010 140.0951 AuxInfo=1/0/N:3,11,9,5,8,4,10,6,7,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19O1OCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s4;s6;s2s8;s9s10;s3;s3;s5;s5;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000233147 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:3,11,9,5,8,4,10,6,7,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19O1OCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s4;s6;s2s8;s9s10;s3;s3;s5;s5;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27183.inp" -scrdir="/scratch/" chk=000233147-Freq.chk nprocshared=4 mem=3GB #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 000233147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.001669 0.000293 0.009363 0.002205 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.397202e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 559.6666401902 126 296 126 39 39 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3,11,9,5,8,4,10,6,7,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19O1OCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s4;s6;s2s8;s9s10;s3;s3;s5;s5;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.591197 0.000000 3.707331 5.105076 0.000000 3.596286 3.729218 1.525895 0.000000 2.499966 6.155709 1.556823 2.440208 0.000000 2.458736 4.192106 2.430183 1.417184 2.441138 0.000000 1.262000 5.661935 2.484894 2.378806 1.547343 1.481104 0.000000 4.861752 2.471259 2.641525 1.407231 3.822835 2.449762 3.709017 0.000000 3.127882 3.686715 3.775894 2.469584 3.830813 1.417501 2.610912 2.861510 0.000000 5.208865 1.401009 3.890808 2.424911 4.808027 2.793015 4.260952 1.418674 2.442529 0.000000 4.512518 2.392857 4.344337 2.832394 4.824462 2.431021 3.849515 2.482165 1.403771 1.423022 0.000000 4.420767 5.389155 1.105883 2.181519 2.219563 3.184466 3.252523 2.988671 4.455586 4.296657 4.899872 0.000000 4.421904 5.391205 1.105879 2.181885 2.219881 3.184486 3.250255 2.989965 4.456583 4.298365 4.901488 1.773849 0.000000 2.826701 6.869632 2.230973 3.213591 1.104723 3.191512 2.174666 4.545816 4.519915 5.539874 5.541770 2.980151 2.396497 0.000000 2.822424 6.865300 2.231088 3.211372 1.104753 3.188477 2.175466 4.542937 4.515426 5.535760 5.536953 2.396212 2.981983 1.772562 0.000000 5.778379 2.740336 2.934470 2.187324 4.364053 3.452221 4.565747 1.098211 3.959647 2.192650 3.475807 3.028701 3.030201 5.022893 5.020648 0.000000 2.942793 4.573246 4.608046 3.455575 4.340847 2.179295 2.890768 3.956091 1.094808 3.445577 2.182216 5.311585 5.312295 4.944578 4.940118 5.054281 0.000000 5.281549 2.571020 5.437945 3.925150 5.868134 3.439783 4.784345 3.454675 2.190136 2.168138 1.093660 5.975139 5.976925 6.564468 6.559252 4.353983 2.551738 0.000000 7.133058 0.989906 5.125234 3.929162 6.358972 4.679866 6.096839 2.536983 4.423401 1.987985 3.244018 5.288196 5.290221 7.051840 7.048035 2.382146 5.389264 3.547352 0.000000 C9H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3,11,9,5,8,4,10,6,7,2,1/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,11.1/rA:19O1OCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;s3;s3;s4;s1s5s6;s4;s6;s2s8;s9s10;s3;s3;s5;s5;s8;s9;s11;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.4552501 0.7861407 0.5999573 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= 3403 NPrTT= 17646 LenC2= 3248 LenP2D= 11854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.92D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -497.376105060340 -497.355203591599 0.020901468742 -497.503573534943 -0.148369943344 -497.531776958176 -0.028203423233 -497.573993909637 -0.042216951461 -497.576132201336 -0.002138291699 -497.576326190163 -0.000193988827 -497.576367885323 -0.000041695160 -497.576373268674 -0.000005383351 -497.576394785497 -0.000021516823 -497.576394796773 -0.000000011276 -497.576394914011 -0.000000117238 -497.576394950529 -0.000000036518 -497.576394963294 -0.000000012765 -497.576394964412 -0.000000001118 -497.576394964445 -0.000000000033 -497.576394964459 -0.000000000013 -497.576394964464 -0.000000000005 -497.576394964 18 4.951693064739e+02 -2.280235379701e+03 7.278230380720e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33068300. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.66D-15 1.67D-09 XBig12= 4.26D+02 1.75D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.66D-15 1.67D-09 XBig12= 1.19D+02 2.11D+00. 57 vectors produced by pass 2 Test12= 5.66D-15 1.67D-09 XBig12= 5.65D-01 9.59D-02. 57 vectors produced by pass 3 Test12= 5.66D-15 1.67D-09 XBig12= 4.03D-04 2.70D-03. 44 vectors produced by pass 4 Test12= 5.66D-15 1.67D-09 XBig12= 9.68D-08 4.34D-05. 8 vectors produced by pass 5 Test12= 5.66D-15 1.67D-09 XBig12= 7.27D-12 3.44D-07. 2 vectors produced by pass 6 Test12= 5.66D-15 1.67D-09 XBig12= 1.46D-15 5.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 282 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.238 4.063 109.315 0.011 -0.014 48.491 313.429 33.297 226.856 -0.017 -0.123 75.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT521.700S 2017-12-14T19:19:12.000+01:00 -18.81213 -18.74467 -9.99057 -9.98067 -9.93541 -9.92495 -9.92386 -9.91874 -9.91869 -9.91344 -9.90776 -0.99060 -0.93810 -0.80570 -0.74656 -0.69829 -0.66794 -0.61702 -0.58740 -0.54204 -0.50707 -0.49712 -0.44475 -0.43087 -0.41799 -0.40090 -0.38344 -0.37323 -0.36080 -0.35144 -0.34829 -0.33527 -0.32686 -0.32299 -0.30769 -0.28293 -0.23990 -0.21413 -0.19417 -0.08552 -0.05316 0.00235 0.01666 0.07615 0.08681 0.09220 0.09484 0.12175 0.13452 0.14936 0.15665 0.16166 0.16923 0.18908 0.19908 0.21599 0.23767 0.24124 0.24748 0.25366 0.27380 0.28827 0.29389 0.30500 0.32073 0.32818 0.33422 0.34220 0.35215 0.36518 0.37222 0.37420 0.39240 0.41083 0.41812 0.41937 0.42908 0.44658 0.45520 0.46759 0.48471 0.51297 0.52162 0.52617 0.54773 0.59058 0.62699 0.62973 0.68677 0.69811 0.70103 0.72110 0.77181 0.78373 0.81978 0.85991 0.87107 0.89767 0.93373 0.94982 0.96337 0.98597 1.01221 1.03809 1.03894 1.09596 1.13741 1.16288 1.16547 1.17988 1.28342 1.40484 1.46977 1.68930 1.70297 22.25661 22.48457 22.55423 22.57886 22.58032 22.65679 22.68406 22.69977 22.77972 41.49918 41.55928 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C C C H H H H H H H H -0.206705 -0.423078 -0.537039 0.366202 -0.520732 0.144038 -0.005921 -0.555394 -0.340101 0.311624 -0.349093 0.239626 0.239733 0.252612 0.253228 0.236994 0.275491 0.259508 0.359006 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.206705 -0.064072 -0.057679 0.366202 -0.014891 0.144038 -0.005921 -0.318400 -0.064610 0.311624 -0.089585 0.00000 1.04368100e+00 1.80404101e+00 -1.49699090e-03 1.49237940e+02 4.06344073e+00 1.09314667e+02 1.10526019e-02 -1.42706686e-02 4.84906156e+01 -10.1956 -1.3179 -0.0008 -0.0007 0.0009 6.1584 71.3839 103.0762 184.7405 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 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 71.3688 103.0741 184.7399 232.8752 271.8833 359.8227 402.7599 426.8031 454.8669 505.3840 521.0235 577.4911 577.5297 630.1982 712.0847 719.8862 747.5118 814.8583 845.5044 858.3217 916.8027 975.5445 996.9096 1001.8369 1020.7393 1087.5696 1125.3037 1136.7769 1160.3252 1193.4222 1202.2238 1253.0505 1268.8475 1277.2394 1308.2478 1415.7108 1433.0187 1448.7636 1457.3171 1482.5467 1604.4958 1608.5063 1632.6754 2996.6808 3019.0509 3043.2396 3076.6993 3110.8780 3152.0073 3176.8890 3575.4268 1.8510 7.1789 3.1647 7.6366 5.1983 5.0428 1.1129 2.7005 5.2971 5.5308 3.6248 2.2877 5.3893 7.2497 2.5813 5.3649 6.3762 1.4360 1.5648 1.5842 3.7128 1.4177 2.6565 1.9687 5.0338 2.1742 1.6861 1.2121 1.3060 1.5317 1.1126 1.6420 2.2010 1.7594 2.4238 5.0360 1.1334 4.2016 1.1861 2.4120 7.5648 7.6048 10.1805 1.0597 1.0620 1.1024 1.1016 1.0919 1.0893 1.0968 1.0660 0.0056 0.0449 0.0636 0.2440 0.2264 0.3847 0.1064 0.2898 0.6457 0.8323 0.5798 0.4495 1.0591 1.6964 0.7712 1.6381 2.0992 0.5618 0.6591 0.6877 1.8387 0.7949 1.5555 1.1642 3.0901 1.5152 1.2580 0.9229 1.0360 1.2853 0.9475 1.5190 2.0878 1.6910 2.4442 5.9469 1.3714 5.1959 1.4842 3.1235 11.4742 11.5926 15.9890 5.6070 5.7032 6.0156 6.1440 6.2256 6.3765 6.5223 8.0291 1.2393 1.1535 1.2952 1.3715 0.1056 7.3271 153.5130 12.5033 25.0798 8.8397 1.3649 3.2415 0.6384 13.2412 6.8515 0.3115 0.9347 3.8087 63.1561 11.3264 12.9681 0.0261 17.6939 0.5312 9.3693 45.2519 224.0969 0.4119 71.2731 3.7143 0.0039 1.6632 137.0720 59.3515 11.9228 1.6608 2.4288 11.5582 32.5481 11.2324 148.6623 346.9276 85.0096 24.7825 12.9453 7.5138 15.0279 16.9922 1.0987 6.5841 53.0372 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.12 0.00 0.00 0.05 0.00 0.00 -0.21 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.10 -0.23 0.30 0.10 0.23 0.30 0.31 -0.06 -0.45 -0.31 0.06 -0.45 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.39 0.00 0.00 0.32 0.00 0.00 -0.09 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 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