Gaussian 09 GINC-KIMIK2030 CBGUSER 000242833 EM64L-G09RevD.01 16-Jan-2018 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 159.09680319999995 0 1 AuxInfo=1/0/N:12,10,9,8,11,7,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21FO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s8s9;s2s3;s11;s3;s8;s9;s10;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27019.inp" -scrdir="/scratch/" chk=000242833.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 000242833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 12 12 12 7 11 5 11 13 6 17 18 6 7 8 9 10 14 10 15 16 12 19 20 21 1.3359 1.2216 1.4367 1.4009 1.0198 1.4046 1.0124 1.0203 1.4258 1.4113 1.4204 1.3905 1.3876 1.0884 1.4016 1.0871 1.0912 1.5026 1.0986 1.1036 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 6 6 17 3 3 6 4 4 5 1 1 5 6 6 10 7 7 10 8 8 9 2 2 3 11 11 11 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 13 13 17 18 18 6 7 7 5 8 8 5 9 9 10 14 14 10 15 15 9 16 16 3 12 12 19 20 21 20 21 21 124.2272 114.9092 120.0148 115.7335 116.6694 111.1407 123.642 119.1473 117.1936 122.3148 118.5368 118.9942 118.5131 117.5112 123.9715 121.2937 119.1261 119.5779 117.7642 121.3599 120.8741 120.7674 119.8813 119.3506 121.7839 123.6227 114.522 112.3576 109.7155 112.7485 106.7627 108.029 106.9115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 5 5 13 13 17 17 18 18 3 3 7 7 3 3 6 6 4 4 5 5 1 1 5 5 6 6 14 14 7 7 15 15 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 6 7 6 7 2 12 2 12 5 8 5 8 4 8 4 8 1 9 1 9 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 16 19 20 21 19 20 21 55.5458 -126.0007 -135.0443 43.4092 -13.2854 169.6813 177.8133 0.78 -163.5802 20.9822 -29.9402 154.6222 2.1981 177.6156 -176.2835 -0.8659 2.1759 -177.0616 -179.2716 1.4909 175.4362 -3.9951 -0.1559 -179.5871 179.743 0.2327 -1.0124 179.4773 0.6647 -179.6361 -179.9066 -0.2073 -0.1013 -179.8022 179.4115 -0.2893 119.8243 1.226 -117.8084 -63.2042 178.1975 59.1631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3872 LenP2D= 13661. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.16D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00378 0.01285 0.01603 0.01718 0.01783 0.01847 0.01961 0.02034 0.02064 0.02131 0.02151 0.02190 0.02210 0.03652 0.07201 0.07261 0.07491 0.15611 0.15887 0.15975 0.15998 0.16057 0.16080 0.16215 0.16289 0.16975 0.22041 0.22420 0.23171 0.24731 0.25039 0.25300 0.26084 0.26170 0.32170 0.33359 0.33880 0.34017 0.34693 0.35037 0.35231 0.38488 0.40107 0.40624 0.43222 0.44334 0.44761 0.45293 0.45415 0.45605 0.46099 0.47693 0.51847 0.54926 0.93106 1.22415 RFO step: Lambda=-5.51953440D-07. 1 2 3 0.00167312 0.00000508 0.00000000 0.00000295 0.00000220 0.00000220 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.69761 2.40819 2.71133 2.62077 1.93794 2.61671 1.92354 1.95847 2.72032 2.67704 2.70794 2.63755 2.65385 2.07168 2.67639 2.06327 2.06853 2.88721 2.08917 2.07651 2.08885 2.31647 1.95478 2.00327 2.06281 2.06912 2.08862 2.22618 2.00864 2.04560 2.13635 2.09430 2.05203 2.01923 2.06804 2.19561 2.13770 2.05654 2.08888 2.03031 2.10559 2.14727 2.10493 2.08979 2.08846 2.17881 2.11899 1.98539 1.94433 1.89281 1.94166 1.89959 1.88613 1.89849 0.46842 -2.75609 -2.82514 0.23354 -0.06426 3.07965 -3.05064 0.09327 -3.13772 0.03879 -0.36978 2.80673 -0.03092 3.07656 -3.08809 0.01939 0.03973 -3.07496 3.10744 -0.00726 3.08623 -0.04310 -0.02211 3.13175 -3.11775 0.02886 -0.00374 -3.14031 0.01129 -3.13275 3.14040 -0.00364 0.00191 -3.13724 3.13834 -0.00080 2.12932 0.03912 -2.04811 -1.01450 -3.10470 1.09126 -0.00009 -0.00021 0.00011 0.00011 0.00000 -0.00002 0.00000 -0.00012 0.00000 0.00010 0.00005 0.00001 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00021 -0.00008 -0.00013 -0.00003 0.00004 -0.00001 0.00021 -0.00015 -0.00005 0.00013 -0.00013 0.00000 -0.00002 -0.00001 0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00002 0.00011 0.00000 -0.00011 0.00007 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00011 0.00009 0.00006 0.00004 0.00002 0.00001 0.00006 0.00005 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00005 0.00002 0.00004 0.00006 0.00003 0.00005 0.00064 0.00049 -0.00008 -0.00052 0.00007 -0.00031 -0.00008 0.00059 0.00056 -0.00041 -0.00004 0.00000 -0.00003 -0.00005 -0.00005 -0.00010 0.00004 -0.00004 -0.00008 -0.00002 -0.00010 0.00126 -0.00101 0.00012 0.00020 0.00015 0.00100 0.00091 -0.00058 -0.00023 0.00019 0.00002 -0.00021 -0.00039 -0.00011 0.00052 0.00018 -0.00001 -0.00017 -0.00033 0.00034 -0.00002 0.00006 0.00000 -0.00006 0.00062 -0.00085 0.00023 -0.00037 -0.00056 0.00053 -0.00006 0.00019 0.00029 -0.00840 -0.00709 -0.00536 -0.00405 0.00218 0.00075 -0.00083 -0.00227 -0.00123 -0.00104 0.00280 0.00300 0.00180 0.00162 0.00048 0.00029 -0.00056 -0.00141 0.00068 -0.00017 -0.00029 -0.00031 -0.00011 -0.00013 -0.00102 -0.00013 -0.00015 0.00074 -0.00022 -0.00019 -0.00020 -0.00017 0.00035 0.00031 -0.00056 -0.00060 -0.00912 -0.00846 -0.00877 -0.00774 -0.00708 -0.00739 0.00005 0.00026 0.00008 -0.00013 -0.00004 0.00029 0.00007 0.00005 0.00022 -0.00001 -0.00031 0.00005 0.00006 -0.00002 -0.00004 -0.00005 -0.00003 -0.00029 0.00000 -0.00005 0.00002 -0.00100 0.00040 0.00053 0.00000 -0.00032 -0.00017 -0.00051 0.00053 0.00000 -0.00032 0.00020 0.00013 0.00042 -0.00028 -0.00016 -0.00015 0.00026 -0.00012 0.00006 -0.00009 0.00003 0.00011 -0.00023 0.00012 -0.00045 -0.00009 0.00054 0.00071 0.00016 -0.00048 0.00017 -0.00022 -0.00036 0.00211 0.00255 0.00164 0.00208 0.00049 0.00118 0.00098 0.00167 -0.00024 -0.00073 -0.00169 -0.00218 0.00028 0.00075 -0.00019 0.00028 -0.00095 -0.00026 -0.00059 0.00010 -0.00014 0.00003 -0.00060 -0.00042 0.00051 0.00042 -0.00019 -0.00028 0.00052 0.00034 0.00035 0.00017 -0.00012 0.00006 -0.00003 0.00015 0.01166 0.01091 0.01154 0.01099 0.01024 0.01087 0.00069 0.00076 0.00000 -0.00065 0.00002 -0.00002 -0.00001 0.00064 0.00079 -0.00042 -0.00035 0.00005 0.00003 -0.00007 -0.00009 -0.00015 0.00001 -0.00033 -0.00007 -0.00008 -0.00008 0.00026 -0.00061 0.00065 0.00019 -0.00018 0.00083 0.00039 -0.00005 -0.00023 -0.00013 0.00022 -0.00009 0.00003 -0.00039 0.00036 0.00004 0.00025 -0.00029 -0.00027 0.00025 0.00002 0.00017 -0.00023 0.00006 0.00017 -0.00094 0.00078 0.00034 -0.00040 0.00005 0.00012 -0.00003 -0.00007 -0.00628 -0.00453 -0.00373 -0.00197 0.00267 0.00193 0.00014 -0.00060 -0.00148 -0.00176 0.00111 0.00082 0.00208 0.00237 0.00029 0.00058 -0.00151 -0.00166 0.00008 -0.00007 -0.00043 -0.00028 -0.00071 -0.00055 -0.00050 0.00029 -0.00034 0.00046 0.00030 0.00016 0.00014 0.00000 0.00022 0.00037 -0.00059 -0.00045 0.00254 0.00245 0.00276 0.00326 0.00316 0.00348 2.69830 2.40895 2.71133 2.62012 1.93796 2.61669 1.92353 1.95911 2.72111 2.67662 2.70759 2.63760 2.65388 2.07161 2.67630 2.06312 2.06854 2.88687 2.08910 2.07643 2.08877 2.31673 1.95416 2.00392 2.06300 2.06894 2.08945 2.22657 2.00859 2.04537 2.13622 2.09453 2.05195 2.01926 2.06766 2.19597 2.13773 2.05679 2.08859 2.03004 2.10584 2.14729 2.10510 2.08957 2.08852 2.17897 2.11804 1.98617 1.94467 1.89241 1.94170 1.89970 1.88609 1.89842 0.46213 -2.76062 -2.82887 0.23157 -0.06159 3.08158 -3.05050 0.09267 -3.13920 0.03703 -0.36867 2.80755 -0.02884 3.07892 -3.08780 0.01997 0.03823 -3.07662 3.10752 -0.00733 3.08580 -0.04338 -0.02281 3.13120 -3.11826 0.02915 -0.00408 -3.13985 0.01159 -3.13260 3.14055 -0.00364 0.00213 -3.13687 3.13775 -0.00125 2.13186 0.04157 -2.04535 -1.01124 -3.10154 1.09473 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000062 0.006582 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.651902e-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 1 2 3 3 3 4 4 4 5 5 6 7 8 8 9 9 10 11 12 12 12 7 11 5 11 13 6 17 18 6 7 8 9 10 14 10 15 16 12 19 20 21 1.4275 1.2744 1.4348 1.3869 1.0255 1.3847 1.0179 1.0364 1.4395 1.4166 1.433 1.3957 1.4044 1.0963 1.4163 1.0918 1.0946 1.5278 1.1055 1.0988 1.1054 -DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 5 5 11 6 6 17 3 3 6 4 4 5 1 1 5 6 6 10 7 7 10 8 8 9 2 2 3 11 11 11 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 11 13 13 17 18 18 6 7 7 5 8 8 5 9 9 10 14 14 10 15 15 9 16 16 3 12 12 19 20 21 20 21 21 132.7239 112.0005 114.7792 118.1901 118.5519 119.6691 127.5506 115.0864 117.204 122.4038 119.9947 117.5728 115.6934 118.4902 125.7992 122.481 117.8311 119.6842 116.3282 120.6416 123.0295 120.6034 119.7364 119.6601 124.8364 121.409 113.7545 111.4019 108.4499 111.2488 108.8382 108.0672 108.7757 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0 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 11 11 13 13 5 5 13 13 17 17 18 18 3 3 7 7 3 3 6 6 4 4 5 5 1 1 5 5 6 6 14 14 7 7 15 15 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 5 5 5 5 11 11 11 11 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 6 7 6 7 2 12 2 12 5 8 5 8 4 8 4 8 1 9 1 9 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 16 19 20 21 19 20 26.8382 -157.9121 -161.8688 13.3808 -3.6819 176.4508 -174.7888 5.3439 -179.778 2.2225 -21.1868 160.8136 -1.7719 176.2736 -176.9343 1.1112 2.2766 -176.1822 178.043 -0.4158 176.8281 -2.4694 -1.2665 179.436 -178.6341 1.6538 -0.2143 -179.9264 0.647 -179.4935 179.9319 -0.2086 0.1092 -179.7504 179.8137 -0.0459 122.0012 2.2416 -117.348 -58.1264 -177.8859 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13091 0.86138 1.02258 0.90490 1.28918 1.30551 1.35627 0.41037 0.42276 0.47135 1.13242 0.85928 0.96736 0.84817 1.28950 1.04720 1.08268 0.40222 0.37245 0.24578 1.15914 0.83115 0.82032 0.74490 0.96892 1.15158 0.99823 0.15722 0.44131 0.18725 1.15917 0.83117 0.82592 0.78793 1.00500 0.98592 1.13238 0.20819 0.24970 0.45473 1.17421 0.81415 0.74575 0.32390 0.81400 0.90532 0.90432 -0.07110 0.01463 0.22621 1.17442 0.81396 0.76971 0.33026 0.93048 0.82516 0.80614 -0.11819 -0.04362 0.17330 1.17441 0.81388 0.78283 0.26818 0.84842 0.84618 0.83987 0.01394 0.01670 0.17080 1.17428 0.81413 0.74535 0.53007 0.89830 0.91697 0.83685 0.09773 0.15223 0.24818 1.17426 0.81420 0.74431 0.52664 0.89401 0.93004 0.84117 0.06309 0.18170 0.24656 1.17439 0.81414 0.75659 0.50236 0.93494 0.90435 0.78100 0.12057 -0.00215 0.18402 1.17453 0.81414 0.79628 0.22118 0.90830 0.75688 0.83125 0.06151 0.13615 0.07728 1.17415 0.81430 0.72520 0.71481 0.87713 0.93575 0.94490 0.15548 0.21936 0.24638 0.49429 0.18960 0.51803 0.25738 0.51265 0.23252 0.51777 0.25303 0.50403 0.20823 0.48780 0.18216 0.50706 0.24490 0.50379 0.23352 0.50743 0.24998 0.4441 0.9617 -1.3097 1.6845 -55.4512 -68.0348 -73.6450 1.6698 -7.7235 0.9795 10.2591 -2.3244 -7.9347 1.6698 -7.7235 0.9795 21.5899 -47.0949 -7.3744 -6.7916 -12.1492 1.0574 3.0139 -17.3732 11.3734 -17.2419 -1454.1935 -781.0439 -297.6022 -153.5730 -62.9649 -178.8453 -110.7500 -62.0284 -161.4099 -367.7569 -333.5570 -182.6294 -36.2913 -29.8339 -80.2349 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.09680319999995 AuxInfo=1/0/N:12,10,9,8,11,7,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21FO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s8s9;s2s3;s11;s3;s8;s9;s10;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911784 0.000000 2.644386 2.359341 0.000000 4.880819 2.700013 3.056382 0.000000 2.407933 3.089003 1.434774 2.475083 0.000000 3.720418 3.260071 2.578449 1.384704 1.439533 0.000000 1.427511 4.417849 2.406022 3.728310 1.416628 2.437961 0.000000 4.177630 4.656905 3.828211 2.440240 2.456695 1.432981 2.750579 0.000000 2.426243 5.546215 3.738841 4.278076 2.503606 2.894966 1.395730 2.450145 0.000000 3.699416 5.617402 4.278321 3.737597 2.855064 2.487382 2.389006 1.404357 1.416284 0.000000 3.939564 1.274360 1.386851 3.201682 2.584953 3.293599 3.736988 4.693705 5.028042 5.397720 0.000000 4.527492 2.446969 2.442277 4.685472 3.855362 4.760093 4.756063 6.135710 6.133146 6.709533 1.527844 0.000000 2.125840 3.221161 1.025513 4.029834 2.052476 3.396935 2.455791 4.487102 3.841579 4.668140 2.041375 2.478882 0.000000 5.273871 5.174500 4.733909 2.647441 3.443862 2.173048 3.846867 1.096288 3.440178 2.167700 5.428509 6.918121 5.474991 0.000000 2.652126 6.518800 4.568810 5.369510 3.477707 3.986204 2.166457 3.456147 1.091836 2.209911 5.899918 6.871078 4.477011 4.364524 0.000000 4.595287 6.652173 5.372363 4.605796 3.949582 3.470402 3.389732 2.166884 2.176785 1.094621 6.484148 7.804085 5.735498 2.490206 2.553340 0.000000 5.756914 3.509896 4.071554 1.017893 3.378826 2.070068 4.507534 2.605055 4.821598 4.005328 4.169102 5.636582 5.036799 2.369381 5.901410 4.692907 0.000000 5.029647 1.741445 2.781560 1.036377 2.696831 2.088848 4.087046 3.353270 4.887215 4.559959 2.491867 3.925669 3.796391 3.645667 5.960492 5.496368 1.776102 0.000000 4.243990 3.188257 2.736889 5.356878 4.106213 5.207501 4.742664 6.495241 6.128544 6.883406 2.188437 1.105542 2.478024 7.366268 6.738756 7.964768 6.338875 4.666524 0.000000 5.575245 2.540469 3.356757 5.092956 4.698686 5.412456 5.716628 6.826931 7.068800 7.533839 2.145786 1.098843 3.545294 7.508918 7.854378 8.622908 5.957862 4.190539 1.792820 0.000000 4.662282 3.161524 2.766152 5.044496 4.160706 5.091590 4.976468 6.434932 6.340572 6.959794 2.186384 1.105370 2.592328 7.229501 7.036756 8.044348 5.988416 4.382176 1.789427 1.791980 0.000000 1.4739608 0.7187275 0.4903231 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3861 LenP2D= 13572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.05D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -593.859280804327 -593.791716899425 0.067563904902 -594.021258290461 -0.229541391036 -594.065226673529 -0.043968383068 -594.109464196968 -0.044237523439 -594.111987039740 -0.002522842773 -594.112208634414 -0.000221594674 -594.112254665243 -0.000046030829 -594.112257671299 -0.000003006056 -594.112285057072 -0.000027385773 -594.112285094601 -0.000000037529 -594.112285240866 -0.000000146264 -594.112285311651 -0.000000070785 -594.112285318490 -0.000000006839 -594.112285319035 -0.000000000545 -594.112285319044 -0.000000000010 -594.112285319068 -0.000000000023 -594.112285319 17 5.918472699351e+02 -2.774506282784e+03 8.967196370260e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74714224e-01 3.78366457e-01 -5.15288908e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.045828115 -0.033763092 -0.023419705 -0.021231341 0.017535077 0.061247539 -0.006778985 -0.004536420 0.000932800 0.006324885 -0.006160029 0.000381226 -0.000576149 0.004850932 0.002552155 -0.000346429 0.013152538 0.000860281 -0.031717023 0.028015121 0.016360426 0.000620875 0.006116901 0.003506133 -0.006126771 -0.004289734 -0.000647327 -0.009306945 -0.006266401 0.000110259 0.012330478 -0.014077825 -0.057778441 0.017968843 0.003101320 0.002970039 0.005967259 -0.001778803 0.000178224 -0.002744645 0.004202145 0.001929444 0.002199471 -0.004152677 -0.001845273 -0.002571154 -0.000515019 0.000346147 -0.009999412 0.003770182 0.000840237 0.005141265 -0.002079382 -0.000924585 -0.000279413 -0.004615643 -0.002540761 -0.003215657 -0.000288431 0.000166571 -0.001487266 0.001779240 -0.005225388 0.061247539 0.015576895 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -594.127414040438 -594.127443388702 -0.000029348264 -594.127442815231 0.000000573471 -594.127443609449 -0.000000794218 -594.127443640417 -0.000000030967 -594.127443654726 -0.000000014309 -594.127443655228 -0.000000000503 -594.127443655283 -0.000000000054 -594.127443655272 0.000000000011 -594.127443655 9 5.913096813999e+02 -2.755605314808e+03 8.875383611796e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.283102 -18.750682 -14.053797 -13.992812 -10.021173 -9.989429 -9.962939 -9.960575 -9.913427 -9.912494 -9.906818 -9.904901 -1.107710 -0.962438 -0.874655 -0.835658 -0.770472 -0.706739 -0.668836 -0.663448 -0.589227 -0.566946 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13098 0.86135 1.02301 0.92230 1.24881 1.31324 1.35451 0.42824 0.46048 0.48864 1.13247 0.85927 0.96553 0.87261 1.28515 1.06916 1.03814 0.43373 0.34082 0.30898 1.15915 0.83114 0.82340 0.74030 0.96790 1.07605 1.07520 0.14435 0.30421 0.31198 1.15909 0.83127 0.81687 0.77745 1.02201 0.98595 1.13534 0.24954 0.24202 0.47143 1.17423 0.81415 0.75049 0.31343 0.80666 0.90747 0.90146 -0.07429 0.02939 0.19573 1.17442 0.81404 0.76825 0.31163 0.92524 0.83225 0.80442 -0.14034 -0.01370 0.14605 1.17450 0.81386 0.77704 0.35086 0.81495 0.83432 0.84225 -0.00502 0.04494 0.16800 1.17431 0.81417 0.74482 0.53774 0.89214 0.90137 0.84126 0.08274 0.16946 0.24465 1.17428 0.81422 0.74404 0.53632 0.88526 0.91998 0.84709 0.05572 0.17772 0.24252 1.17441 0.81417 0.75586 0.51300 0.93320 0.88389 0.78795 0.12215 0.02164 0.17766 1.17458 0.81422 0.79398 0.24012 0.89460 0.78143 0.78999 0.06004 0.11779 0.10103 1.17418 0.81431 0.72546 0.72524 0.86475 0.94046 0.93562 0.15194 0.23079 0.22774 0.48989 0.17072 0.51453 0.26840 0.50931 0.23500 0.51526 0.25558 0.49779 0.20712 0.46329 0.16418 0.50506 0.25463 0.50502 0.22639 0.50447 0.25262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F O N N C C C C C C C C H H H H H H H H H -0.231547 -0.305856 -0.433676 -0.690974 0.181281 0.377736 0.184300 -0.402667 -0.397144 -0.183928 0.232218 -0.790488 0.339390 0.217074 0.255682 0.229162 0.295087 0.372533 0.240314 0.268590 0.242914 0.00000 -8.89317191e-03 5.19691225e-02 -3.88883358e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0226 0.1321 -0.9884 0.9975 -55.0694 -71.4662 -73.9850 -2.2155 -6.4066 -0.3534 11.7708 -4.6260 -7.1448 -2.2155 -6.4066 -0.3534 17.1418 -63.2322 -2.5742 -18.6521 -17.8835 -3.4328 1.8101 -21.8608 2.1782 -21.0524 -1511.6794 -847.4170 -301.3092 -185.7345 -54.5167 -238.8522 -160.9930 -46.4541 -191.7466 -395.4277 -348.6905 -193.4307 -47.8488 -34.0306 -88.2639 0 -594.1274437 7.072E-9 6.472E-5 8.7512928,-3.4392999,-5.311993,-1.6472026,-4.7631874,-0.2627129 C01 [X(C8H9F1N2O1)] -0.0088932 0.0519691 -0.3888834 @ -0.000060832 0.000048207 0.000039002 0.000097555 -0.000100065 -0.000164861 -0.000029733 -0.000008043 -0.000100818 0.000032410 0.000015994 0.000016149 -0.000050200 0.000084806 0.000150447 0.000095157 -0.000020514 -0.000045842 0.000056629 -0.000137009 -0.000070054 -0.000011028 0.000009659 -0.000018998 -0.000000118 0.000028855 0.000042326 -0.000043541 -0.000043864 -0.000019024 0.000030040 0.000158755 0.000231938 -0.000084938 -0.000058573 0.000039675 0.000019470 -0.000002075 0.000015406 -0.000001333 0.000011652 0.000010883 0.000001540 -0.000016021 -0.000020055 0.000001338 -0.000002312 -0.000002826 -0.000009485 -0.000007008 -0.000008059 -0.000112504 0.000007797 -0.000049694 0.000028361 -0.000010120 -0.000062298 0.000036127 -0.000012103 0.000025233 0.000005085 0.000051982 -0.000008530 159.09680319999995 AuxInfo=1/0/N:12,10,9,8,11,7,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21FO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s8s9;s2s3;s11;s3;s8;s9;s10;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000242833 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 159.09680319999995 0 1 AuxInfo=1/0/N:12,10,9,8,11,7,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21FO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s8s9;s2s3;s11;s3;s8;s9;s10;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13169.inp" -scrdir="/scratch/" chk=000242833-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 000242833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000282 0.000071 0.133436 0.030130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.129000e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 682.6298344920 138 324 138 44 44 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 21 21 21 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 0 159.09680319999995 AuxInfo=1/0/N:12,10,9,8,11,7,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21FO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s8s9;s2s3;s11;s3;s8;s9;s10;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.911784 0.000000 2.644386 2.359342 0.000000 4.880819 2.700013 3.056382 0.000000 2.407933 3.089003 1.434773 2.475083 0.000000 3.720417 3.260071 2.578449 1.384704 1.439533 0.000000 1.427511 4.417849 2.406022 3.728310 1.416629 2.437961 0.000000 4.177629 4.656905 3.828210 2.440240 2.456695 1.432981 2.750579 0.000000 2.426242 5.546215 3.738840 4.278076 2.503607 2.894965 1.395730 2.450145 0.000000 3.699416 5.617402 4.278321 3.737597 2.855065 2.487382 2.389007 1.404357 1.416284 0.000000 3.939564 1.274361 1.386851 3.201682 2.584952 3.293599 3.736987 4.693705 5.028041 5.397720 0.000000 4.527492 2.446969 2.442278 4.685472 3.855361 4.760093 4.756063 6.135710 6.133146 6.709534 1.527844 0.000000 2.125840 3.221161 1.025512 4.029834 2.052475 3.396934 2.455790 4.487101 3.841578 4.668140 2.041374 2.478882 0.000000 5.273871 5.174501 4.733909 2.647441 3.443862 2.173048 3.846867 1.096288 3.440178 2.167700 5.428508 6.918121 5.474990 0.000000 2.652126 6.518801 4.568810 5.369510 3.477707 3.986204 2.166457 3.456148 1.091837 2.209912 5.899917 6.871078 4.477010 4.364525 0.000000 4.595287 6.652174 5.372363 4.605796 3.949583 3.470402 3.389733 2.166884 2.176785 1.094621 6.484148 7.804086 5.735498 2.490206 2.553341 0.000000 5.756914 3.509897 4.071554 1.017894 3.378826 2.070069 4.507534 2.605054 4.821598 4.005328 4.169103 5.636583 5.036799 2.369380 5.901410 4.692907 0.000000 5.029647 1.741446 2.781560 1.036377 2.696830 2.088848 4.087046 3.353270 4.887215 4.559959 2.491867 3.925670 3.796390 3.645667 5.960492 5.496368 1.776102 0.000000 4.243990 3.188257 2.736889 5.356877 4.106212 5.207500 4.742663 6.495240 6.128543 6.883406 2.188437 1.105542 2.478024 7.366267 6.738756 7.964768 6.338875 4.666524 0.000000 5.575245 2.540469 3.356758 5.092956 4.698686 5.412456 5.716628 6.826931 7.068800 7.533839 2.145786 1.098844 3.545294 7.508918 7.854378 8.622909 5.957863 4.190539 1.792820 0.000000 4.662282 3.161524 2.766152 5.044496 4.160706 5.091589 4.976468 6.434932 6.340572 6.959794 2.186384 1.105370 2.592328 7.229500 7.036755 8.044348 5.988416 4.382176 1.789427 1.791980 0.000000 C8H9FN2O 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 0 159.09680319999995 AuxInfo=1/0/N:12,10,9,8,11,7,6,5,1,4,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21FO1NNC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3;s4s5;s1s5;s6;s7;s8s9;s2s3;s11;s3;s8;s9;s10;s4;s4;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4739609 0.7187275 0.4903231 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= 4095 NPrTT= 21189 LenC2= 3861 LenP2D= 13572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.05D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -593.881708102543 -593.771682944094 0.110025158449 -594.033986175991 -0.262303231897 -594.080138600562 -0.046152424571 -594.123123658241 -0.042985057679 -594.127048280931 -0.003924622690 -594.127412871819 -0.000364590888 -594.127451783641 -0.000038911822 -594.127456267461 -0.000004483820 -594.127428728471 0.000027538990 -594.127428758363 -0.000000029893 -594.127428864128 -0.000000105765 -594.127428904780 -0.000000040652 -594.127428921008 -0.000000016228 -594.127428921579 -0.000000000571 -594.127428921619 -0.000000000040 -594.127428921625 -0.000000000006 -594.127428922 17 5.913096734572e+02 -2.755605169756e+03 8.875382328854e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 3.63D+02 9.93D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 7.17D+01 1.99D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 3.45D-01 5.77D-02. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 1.63D-04 2.28D-03. 43 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 2.15D-08 1.82D-05. 8 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 2.65D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 5.77D-16 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.950 -3.037 118.871 -1.365 0.040 50.485 286.008 -32.661 263.815 0.037 -2.472 77.780 (Enter /mnt/data/applications/G09/g09/l716.exe) PT697.200S 2018-01-16T14:39:33.000+01:00 -24.28311 -18.75067 -14.05380 -13.99282 -10.02117 -9.98943 -9.96295 -9.96058 -9.91343 -9.91249 -9.90682 -9.90490 -1.10772 -0.96243 -0.87465 -0.83566 -0.77047 -0.70674 -0.66884 -0.66345 -0.58923 -0.56695 -0.52739 -0.50460 -0.48000 -0.47674 -0.43238 -0.42350 -0.42037 -0.41519 -0.40450 -0.39532 -0.36952 -0.36245 -0.35205 -0.34771 -0.33684 -0.32613 -0.31805 -0.27610 -0.27106 -0.22326 -0.20921 -0.17003 -0.05715 -0.02607 -0.01242 0.02116 0.06590 0.08121 0.09453 0.10734 0.12169 0.12908 0.13864 0.14808 0.15206 0.17051 0.17270 0.18612 0.21116 0.21523 0.22798 0.24160 0.24428 0.25961 0.26579 0.27169 0.27697 0.29727 0.30667 0.33058 0.33446 0.35062 0.36191 0.36429 0.36709 0.38137 0.38513 0.39568 0.40415 0.40673 0.42379 0.43123 0.45481 0.48239 0.49902 0.51188 0.53031 0.53651 0.55581 0.59150 0.60408 0.61690 0.63442 0.67052 0.68440 0.69297 0.76265 0.78137 0.80746 0.82005 0.84707 0.90005 0.90152 0.90559 0.95149 0.97296 0.99608 1.00634 1.02104 1.03909 1.05354 1.07027 1.09788 1.10687 1.13865 1.18154 1.20367 1.23433 1.24493 1.39115 1.41906 1.47365 1.63736 1.93419 22.25485 22.39342 22.54352 22.57218 22.60062 22.64118 22.65070 22.76119 31.47807 31.52159 41.53056 52.98237 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 F O N N C C C C C C C C H H H H H H H H H -0.231547 -0.305868 -0.433697 -0.690938 0.181338 0.377613 0.184335 -0.402591 -0.397217 -0.183953 0.232233 -0.790455 0.339398 0.217068 0.255699 0.229162 0.295098 0.372531 0.240309 0.268585 0.242896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O N N C C C C C C C C -0.231547 -0.305868 -0.094299 -0.023308 0.181338 0.377613 0.184335 -0.185523 -0.141518 0.045209 0.232233 -0.038665 0.00000 3.88026798e-02 -1.43206266e-01 3.63360368e-01 1.54950045e+02 -3.03659932e+00 1.18871090e+02 -1.36545434e+00 3.96498838e-02 5.04850465e+01 -91.0029 -14.3240 -7.2251 -0.0010 -0.0009 -0.0005 4.0060 39.1558 82.5349 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 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 -90.9976 39.0605 82.5323 145.7486 200.2710 227.0083 270.2999 301.7264 318.4297 365.1369 465.6264 487.8573 499.1873 515.6030 531.1298 564.7232 571.9947 612.0608 688.5323 710.3466 718.7076 759.4024 798.3202 817.4931 836.1957 923.3245 941.0321 986.0256 997.9709 1033.0731 1046.3364 1117.4412 1173.4096 1216.5492 1229.1446 1301.0617 1340.9901 1379.0021 1406.6341 1438.9817 1452.0106 1467.8654 1495.8902 1532.8848 1574.1177 1595.8837 1647.5624 1669.4731 2992.2544 3077.1595 3130.2698 3140.6024 3158.4460 3192.9016 3238.3357 3492.6555 3619.5111 1.0494 6.2599 4.1059 5.0546 4.7619 4.4799 8.5885 4.3473 4.8941 4.3045 1.1454 4.2198 6.4718 4.5790 4.3889 4.3535 3.3079 4.8953 1.7241 1.9259 2.8033 1.9718 2.9996 1.3476 1.4047 5.1635 1.2962 3.6347 1.9041 1.6309 1.9650 1.4798 1.1029 3.1372 2.3741 2.6264 2.1227 1.2360 7.8601 1.8669 1.4098 1.0477 3.1560 2.2272 3.5322 4.3443 4.5989 1.4643 1.0384 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