Gaussian 09 GINC-KIMIK2025 CBGUSER 000164889 EM64L-G09RevD.01 11-Sep-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 142.09109999999998 0 1 AuxInfo=1/0/N:9,10,8,11,4,7,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;s4;s1s5;s3s6;s3s4;s4;s7;s2s5;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8167.inp" -scrdir="/scratch/" chk=000164889.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000164889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 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 (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 1 2 3 3 4 4 4 5 5 6 7 8 9 9 9 10 10 10 11 6 20 11 7 8 5 8 9 6 11 7 10 12 13 14 15 16 17 18 19 1.3595 0.9696 1.2319 1.352 1.352 1.3904 1.3856 1.49 1.3904 1.4587 1.3856 1.4937 1.0857 1.0958 1.0948 1.095 1.0947 1.0957 1.0948 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 5 5 8 4 4 6 1 1 5 3 3 6 3 3 4 4 4 4 13 13 14 7 7 7 16 16 17 2 2 5 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 20 8 8 9 9 6 11 11 5 7 7 6 10 10 4 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 19 19 111.412 116.3635 117.9106 122.1888 119.9005 119.7351 120.2877 119.9772 121.1456 120.9464 117.9081 124.0418 115.8554 120.1028 124.041 114.3789 121.5801 111.5184 110.5554 110.9173 107.3523 106.7863 109.573 110.8007 110.6982 110.799 107.3328 109.7618 107.3273 122.9287 119.6744 117.3513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 8 8 7 7 8 8 9 9 5 5 9 9 5 5 5 8 8 8 4 4 11 11 4 4 6 6 1 1 5 5 3 3 3 6 6 6 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 7 7 8 8 5 5 5 5 8 8 8 8 9 9 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 10 10 5 7 6 10 4 12 6 11 6 11 3 12 3 12 13 14 15 13 14 15 1 7 1 7 2 19 2 19 3 10 3 10 16 17 18 16 17 18 -179.9876 0.0276 0.0002 179.9911 0.0038 -179.9259 0.002 -179.9804 179.9659 -0.0165 -0.0049 179.9199 -179.9697 -0.045 172.5815 -68.062 53.6973 -7.4552 111.9012 -126.3394 -179.9837 0.0016 -0.0012 179.9841 -150.0224 27.5103 29.9952 -152.472 179.9825 -0.008 -0.0028 -179.9934 -118.9529 0.008 118.961 61.0383 179.9993 -61.0477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 120 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= 3570 NPrTT= 18403 LenC2= 3429 LenP2D= 12341. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 9.42D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00733 0.00859 0.01580 0.01617 0.01708 0.01953 0.02223 0.02252 0.02276 0.02297 0.02314 0.06943 0.07019 0.07218 0.07356 0.07524 0.15277 0.15833 0.16000 0.16000 0.16002 0.16008 0.16048 0.16101 0.16568 0.22242 0.22987 0.23635 0.24951 0.25013 0.25135 0.26235 0.30572 0.33182 0.33554 0.33858 0.34148 0.34195 0.34238 0.34244 0.34325 0.34631 0.35335 0.37450 0.43723 0.45825 0.47835 0.48819 0.52963 0.53964 0.54122 0.55915 0.92028 RFO step: Lambda=-3.78351962D-07. 1 2 3 0.00156826 0.00000407 0.00000000 0.00000392 0.00000113 0.00000113 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 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 2.62678 1.87471 2.37945 2.56845 2.57993 2.71336 2.67012 2.87165 2.69880 2.81195 2.70451 2.86395 2.07076 2.08485 2.08885 2.08872 2.09559 2.07922 2.09548 2.11070 1.92615 2.07209 2.05736 2.15128 2.07455 2.05258 2.08342 2.14719 2.07859 2.10605 2.09855 2.11664 2.05708 2.10947 2.16916 2.01741 2.09662 1.91673 1.95745 1.95872 1.87613 1.87589 1.87516 1.96158 1.88993 1.96170 1.87898 1.88850 1.87974 2.21548 2.08427 1.98344 3.13535 -0.00728 0.00043 -3.14107 -0.00060 3.14096 0.00146 -3.13865 -3.14126 0.00182 -0.00038 3.14125 -3.14090 0.00073 3.13306 -1.06523 1.04764 -0.00967 2.07523 -2.09508 3.13892 -0.00164 -0.00421 3.13841 3.13397 -0.00641 -0.00605 3.13675 -3.13984 0.00165 0.00070 -3.14099 -2.06898 0.00433 2.07867 1.07270 -3.13717 -1.06283 0.00019 0.00010 -0.00013 -0.00013 -0.00008 0.00012 -0.00004 0.00003 -0.00004 -0.00004 0.00005 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 0.00002 0.00008 -0.00002 0.00010 -0.00008 -0.00004 0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00004 0.00005 0.00000 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 0.00005 -0.00001 -0.00005 0.00007 0.00007 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00029 0.00006 0.00001 -0.00012 -0.00004 -0.00013 -0.00003 0.00000 0.00006 0.00028 0.00006 -0.00008 0.00001 0.00003 0.00001 0.00005 -0.00004 0.00007 0.00003 0.00004 -0.00018 -0.00004 0.00006 -0.00016 0.00011 -0.00003 0.00010 -0.00006 -0.00005 0.00011 -0.00005 0.00006 0.00004 -0.00010 0.00002 0.00005 -0.00007 -0.00005 -0.00003 -0.00013 0.00013 0.00016 -0.00006 -0.00011 -0.00017 0.00001 0.00032 -0.00012 0.00009 -0.00005 0.00032 -0.00027 0.00256 0.00309 -0.00025 -0.00021 0.00005 0.00014 -0.00035 -0.00076 -0.00011 -0.00052 0.00026 0.00016 0.00003 -0.00007 0.00154 0.00165 0.00145 0.00178 0.00190 0.00169 0.00071 0.00017 0.00113 0.00059 0.00101 -0.00055 0.00058 -0.00098 -0.00040 -0.00044 0.00014 0.00010 -0.00065 -0.00042 -0.00041 -0.00061 -0.00038 -0.00037 0.00037 0.00014 -0.00010 -0.00013 -0.00007 0.00033 -0.00001 0.00015 -0.00005 -0.00019 0.00018 0.00013 0.00001 -0.00007 -0.00002 0.00000 0.00000 -0.00010 0.00008 -0.00005 0.00033 0.00023 -0.00004 0.00041 -0.00037 -0.00005 0.00013 -0.00007 -0.00008 0.00000 0.00009 -0.00017 0.00012 0.00005 -0.00005 0.00014 -0.00009 -0.00008 0.00022 -0.00006 -0.00010 0.00003 -0.00003 0.00008 -0.00002 0.00016 0.00004 -0.00004 -0.00024 0.00015 -0.00010 -0.00005 0.00307 0.00300 -0.00009 -0.00029 0.00038 0.00036 -0.00024 -0.00095 -0.00035 -0.00105 -0.00021 -0.00018 -0.00011 -0.00009 0.00248 0.00245 0.00253 0.00237 0.00234 0.00243 0.00044 0.00051 0.00117 0.00124 -0.00012 0.00045 -0.00086 -0.00029 -0.00028 -0.00008 -0.00036 -0.00015 -0.00037 -0.00029 -0.00050 -0.00057 -0.00048 -0.00070 0.00008 0.00021 -0.00009 -0.00024 -0.00011 0.00020 -0.00003 0.00015 0.00001 0.00008 0.00024 0.00006 0.00002 -0.00004 -0.00002 0.00005 -0.00004 -0.00003 0.00011 -0.00001 0.00015 0.00019 0.00001 0.00025 -0.00026 -0.00009 0.00023 -0.00014 -0.00014 0.00010 0.00003 -0.00011 0.00016 -0.00005 -0.00004 0.00019 -0.00016 -0.00012 0.00019 -0.00019 0.00004 0.00019 -0.00009 -0.00002 -0.00018 0.00016 0.00036 -0.00016 -0.00015 0.00010 0.00022 -0.00032 0.00563 0.00609 -0.00034 -0.00050 0.00043 0.00050 -0.00059 -0.00171 -0.00046 -0.00157 0.00005 -0.00002 -0.00008 -0.00016 0.00401 0.00410 0.00398 0.00415 0.00424 0.00412 0.00114 0.00068 0.00230 0.00183 0.00090 -0.00010 -0.00028 -0.00127 -0.00069 -0.00053 -0.00021 -0.00005 -0.00102 -0.00071 -0.00092 -0.00117 -0.00086 -0.00107 2.62686 1.87491 2.37936 2.56820 2.57982 2.71356 2.67009 2.87180 2.69882 2.81203 2.70475 2.86401 2.07078 2.08482 2.08883 2.08876 2.09555 2.07919 2.09559 2.11069 1.92630 2.07228 2.05737 2.15153 2.07429 2.05249 2.08365 2.14705 2.07845 2.10615 2.09858 2.11653 2.05724 2.10942 2.16912 2.01760 2.09646 1.91661 1.95763 1.95853 1.87617 1.87607 1.87506 1.96155 1.88975 1.96187 1.87934 1.88834 1.87959 2.21558 2.08449 1.98312 3.14098 -0.00119 0.00009 -3.14156 -0.00017 3.14147 0.00087 -3.14035 3.14147 0.00025 -0.00032 3.14122 -3.14098 0.00057 3.13707 -1.06112 1.05163 -0.00551 2.07947 -2.09096 3.14007 -0.00096 -0.00192 3.14025 3.13487 -0.00651 -0.00633 3.13548 -3.14052 0.00113 0.00049 -3.14104 -2.07000 0.00362 2.07775 1.07153 -3.13803 -1.06390 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000044 0.007212 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.095445e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 2 3 3 4 4 4 5 5 6 7 8 9 9 9 10 10 10 11 6 20 11 7 8 5 8 9 6 11 7 10 12 13 14 15 16 17 18 19 1.39 0.9921 1.2591 1.3592 1.3652 1.4358 1.413 1.5196 1.4281 1.488 1.4312 1.5155 1.0958 1.1033 1.1054 1.1053 1.1089 1.1003 1.1089 1.1169 -DE/DX = 0.0002|-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 = 0.0|-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 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 6 7 5 5 8 4 4 6 1 1 5 3 3 6 3 3 4 4 4 4 13 13 14 7 7 7 16 16 17 2 2 5 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 20 8 8 9 9 6 11 11 5 7 7 6 10 10 4 12 12 13 14 15 14 15 15 16 17 18 17 18 18 5 19 19 110.3604 118.7218 117.878 123.259 118.863 117.6041 119.3711 123.0247 119.0943 120.6677 120.238 121.2744 117.8619 120.8637 124.2836 115.5891 120.1272 109.8206 112.1534 112.2265 107.4942 107.4803 107.4385 112.39 108.2853 112.3972 107.6576 108.2029 107.7014 126.9377 119.4196 113.6427 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 20 20 8 8 7 7 8 8 9 9 5 5 9 9 5 5 5 8 8 8 4 4 11 11 4 4 6 6 1 1 5 5 3 3 3 6 6 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 6 6 7 7 8 8 5 5 5 5 8 8 8 8 9 9 9 9 9 9 6 6 6 6 11 11 11 11 7 7 7 7 10 10 10 10 10 5 7 6 10 4 12 6 11 6 11 3 12 3 12 13 14 15 13 14 15 1 7 1 7 2 19 2 19 3 10 3 10 16 17 18 16 17 179.6426 -0.4169 0.0247 -179.9698 -0.0343 179.9639 0.0836 -179.8313 180.0193 0.1044 -0.0215 179.9803 -179.9601 0.0417 179.5111 -61.0329 60.0256 -0.5538 118.9022 -120.0393 179.847 -0.0938 -0.2414 179.8178 179.5633 -0.3672 -0.3467 179.7227 -179.8995 0.0948 0.0403 -179.9654 -118.5441 0.2481 119.0988 61.4614 -179.7464 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:9,10,8,11,4,7,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;s4;s1s5;s3s6;s3s4;s4;s7;s2s5;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.684982 0.000000 3.647111 5.029768 0.000000 3.656199 3.559195 2.417604 0.000000 2.395220 2.366181 2.795330 1.390443 0.000000 1.359531 2.886569 2.417642 2.405095 1.390441 0.000000 2.388642 4.247322 1.351960 2.728676 2.378384 1.385599 0.000000 4.087810 4.709717 1.351972 1.385556 2.378380 2.728710 2.297598 0.000000 4.916976 4.065908 3.760499 1.489974 2.522026 3.788325 4.217489 2.489582 0.000000 2.836693 5.255365 2.412516 4.221869 3.756943 2.495410 1.493688 3.648299 5.709833 0.000000 2.824212 1.231878 4.253996 2.471206 1.458670 2.467355 3.721674 3.724094 2.919838 4.962764 0.000000 5.171523 5.669626 2.053858 2.161962 3.379945 3.813113 3.256278 1.085701 2.721692 4.466206 4.626598 0.000000 5.782778 5.125337 3.943818 2.149078 3.425439 4.552029 4.701728 2.592984 1.095794 6.154146 3.996477 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-1.01529 0.02615 0.12048 -0.32066 -0.48733 -0.25584 0.07190 -0.23230 -0.22343 0.15827 -0.28137 -0.27829 0.25777 -0.08107 -0.13110 0.29919 -0.00938 -0.25583 0.04198 0.08329 0.05124 0.39322 -0.82051 0.13604 0.15027 0.30249 0.29102 -0.23805 -0.03733 0.65722 0.17829 0.67915 2.48029 -0.11009 -0.53450 0.04673 0.32886 -0.12914 0.59100 0.63660 -0.34648 0.17999 0.56103 0.28711 -0.72778 0.30782 0.13550 -0.20400 0.34050 -0.01326 -0.03654 0.00320 -0.01277 -0.01638 -0.04565 0.00787 -0.02214 0.01868 -0.02011 -0.00676 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 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 N 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|20 H 1S|2S 1.13224 0.85946 0.95004 0.87774 1.14937 1.03960 1.29533 0.30918 0.24543 0.50294 1.13253 0.85914 0.98069 0.85822 1.33744 1.06067 0.97233 0.42492 0.20712 0.32220 1.15980 0.83024 0.89561 0.73976 1.12666 0.97856 0.81536 0.18782 -0.01565 0.27206 1.17433 0.81383 0.75848 0.35803 0.93311 0.92340 0.76039 -0.10112 -0.23743 0.20283 1.17421 0.81384 0.75468 0.38664 0.91646 0.93830 0.81870 -0.05778 -0.09252 0.23272 1.17430 0.81377 0.77149 0.28721 0.98526 0.79025 0.81692 0.00987 0.03467 0.18122 1.17427 0.81401 0.75959 0.31502 0.92272 0.88323 0.80865 0.03397 0.05406 0.24276 1.17432 0.81403 0.76151 0.51202 0.88542 0.95474 0.78818 0.19298 0.25895 0.22973 1.17413 0.81429 0.72262 0.73352 0.90418 0.92218 0.93499 0.18516 0.22721 0.21891 1.17414 0.81428 0.72311 0.72544 0.90092 0.93702 0.92344 0.19134 0.26445 0.18031 1.17453 0.81385 0.79150 0.49450 0.94901 0.85112 0.73030 0.16800 0.08154 0.15446 0.52221 0.21392 0.51277 0.24768 0.51141 0.24808 0.51173 0.24494 0.51185 0.25722 0.50646 0.20487 0.51160 0.25467 0.52188 0.29377 0.49041 0.13102 1.1343 1.5028 -0.8861 2.0809 -62.7620 -65.9221 -64.6458 -17.1861 1.7519 1.3296 1.6813 -1.4788 -0.2025 -17.1861 1.7519 1.3296 1.7280 11.4546 0.5780 17.9935 -4.0314 -5.1763 -3.0553 -4.5800 -1.8689 -2.9668 -1197.1011 -861.4664 -83.3971 -29.1854 6.4962 -32.7011 8.0160 -3.8822 -2.3248 -380.5945 -209.5005 -168.6182 6.2174 3.2763 8.8975 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:9,10,8,11,4,7,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;s4;s1s5;s3s6;s3s4;s4;s7;s2s5;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.765286 0.000000 3.695285 5.212454 0.000000 3.722198 3.713945 2.456334 0.000000 2.429478 2.459992 2.856872 1.435850 0.000000 1.390034 3.029072 2.432118 2.449815 1.428144 0.000000 2.451492 4.454161 1.359164 2.814414 2.479198 1.431165 0.000000 4.148181 4.894303 1.365241 1.412966 2.440377 2.758334 2.344065 0.000000 5.028371 4.251565 3.813979 1.519610 2.600795 3.876001 4.330383 2.525594 0.000000 2.919531 5.470024 2.463637 4.329677 3.872624 2.563291 1.515539 3.722165 5.844296 0.000000 2.915208 1.259149 4.344620 2.524219 1.488018 2.563232 3.864082 3.803821 2.999176 5.126518 0.000000 5.242811 5.857562 2.087337 2.179801 3.443092 3.853331 3.310896 1.095801 2.723587 4.550974 4.698752 0.000000 5.869808 5.339122 3.948604 2.159473 3.492796 4.607610 4.764761 2.583501 1.103257 6.236142 4.081877 2.311258 0.000000 5.300740 4.178640 4.481911 2.190404 2.952732 4.278196 4.880142 3.265036 1.105369 6.374871 3.010754 3.487090 1.781069 0.000000 5.294189 4.170232 4.488520 2.191257 2.947451 4.275306 4.882455 3.272458 1.105301 6.377443 2.999920 3.498154 1.780855 1.782082 0.000000 2.949079 5.568703 3.208372 4.868223 4.259619 2.915000 2.192475 4.387836 6.367728 1.108939 5.376258 5.241525 6.824129 6.736091 6.971655 0.000000 3.993751 6.446325 2.500874 4.775593 4.613167 3.449808 2.133970 3.865105 6.237910 1.100277 5.976847 4.475797 6.448445 6.830712 6.834711 1.783413 0.000000 2.940570 5.567531 3.211658 4.868202 4.257499 2.911341 2.192519 4.390055 6.368012 1.108879 5.373902 5.244829 6.823138 6.970750 6.739233 1.796558 1.783862 0.000000 4.019767 2.052959 4.886551 2.650022 2.189699 3.506897 4.668785 4.057184 2.501717 6.039999 1.116935 4.761847 3.597304 2.340907 2.323043 6.342929 6.802717 6.339833 0.000000 0.992053 3.723921 3.837247 4.418215 3.262942 1.968738 2.483482 4.577378 5.819866 2.388440 3.899875 5.643933 6.576348 6.141590 6.138464 2.274974 3.487217 2.268786 4.997539 0.000000 1.4176736 1.0984952 0.6238532 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= 126 126 126 126 126 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 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= 3570 NPrTT= 18403 LenC2= 3413 LenP2D= 12221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.02D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.552549838727 -514.544092893243 0.008456945484 -514.694067091397 -0.149974198154 -514.727806832284 -0.033739740887 -514.758364104368 -0.030557272084 -514.760785661287 -0.002421556919 -514.760950419336 -0.000164758050 -514.760973058117 -0.000022638781 -514.760976103931 -0.000003045814 -514.760921732492 0.000054371439 -514.760921824580 -0.000000092087 -514.760921862134 -0.000000037554 -514.760921952042 -0.000000089908 -514.760921960447 -0.000000008406 -514.760921961341 -0.000000000893 -514.760921961376 -0.000000000035 -514.760921961372 0.000000000004 -514.760921961377 -0.000000000004 -514.760921961 18 5.132456815237e+02 -2.397426068324e+03 7.716972405321e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.46265583e-01 5.91257423e-01 -3.48600841e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.018551160 -0.016570769 -0.002705387 -0.012934620 -0.039065784 0.011833841 0.000939135 0.001323952 -0.000222579 -0.004148272 0.015957875 -0.002230181 -0.016427770 -0.010677818 -0.005833003 0.000009501 0.000580178 0.003519121 0.037865627 0.011866503 0.001743653 0.014016284 0.017169082 0.001962080 -0.006126572 0.006392666 0.002279280 0.006247530 -0.001790685 0.000196860 -0.005099666 0.016040667 -0.001845586 -0.002580629 0.007466135 0.000682584 0.002603710 0.004299855 0.000043997 -0.007060219 0.000214162 -0.004537345 -0.007156766 -0.001114518 0.001699427 0.003763102 -0.007464961 -0.006298766 -0.000173366 0.003418857 0.000157480 0.003260823 -0.007933531 0.005794241 -0.005741700 0.007702774 -0.005909674 0.017295026 -0.007814641 -0.000330044 0.039065784 0.010476130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -514.774470549759 -514.774611003875 -0.000140454116 -514.774610841204 0.000000162671 -514.774612099269 -0.000001258065 -514.774613067444 -0.000000968175 -514.774599380299 0.000013687146 -514.774599578786 -0.000000198487 -514.774599551186 0.000000027600 -514.774599590280 -0.000000039093 -514.774599592820 -0.000000002540 -514.774599592987 -0.000000000167 -514.774599593030 -0.000000000043 -514.774599593028 0.000000000002 -514.774599593 13 5.123661071269e+02 -2.369689299039e+03 7.583737198257e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 N 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|20 H 1S|2S 1.13234 0.85936 0.95534 0.89528 1.13198 1.02746 1.28868 0.31192 0.25508 0.50591 1.13258 0.85908 0.98351 0.86270 1.35587 1.07446 0.91808 0.43659 0.20928 0.33962 1.15979 0.83028 0.89297 0.74286 1.12170 0.98198 0.81153 0.19079 -0.00752 0.27782 1.17443 0.81388 0.75678 0.42200 0.91810 0.90633 0.74023 -0.09188 -0.24125 0.21184 1.17432 0.81392 0.75035 0.45111 0.89678 0.91395 0.80670 -0.08856 -0.11250 0.23983 1.17444 0.81378 0.76915 0.39400 0.96524 0.76897 0.79552 0.00168 0.02490 0.19054 1.17435 0.81407 0.75896 0.35080 0.90489 0.86980 0.80067 0.02021 0.05290 0.24205 1.17437 0.81408 0.76094 0.52315 0.87060 0.94593 0.78509 0.19296 0.23886 0.23569 1.17417 0.81430 0.72079 0.74997 0.89663 0.90998 0.92951 0.18994 0.22882 0.21907 1.17418 0.81432 0.72123 0.73586 0.88739 0.93257 0.91833 0.18247 0.26124 0.19077 1.17460 0.81389 0.78879 0.51097 0.94602 0.87805 0.67090 0.16657 0.07872 0.18111 0.51686 0.22880 0.51006 0.25548 0.50684 0.25183 0.50691 0.25241 0.50555 0.26033 0.50412 0.21193 0.50560 0.26062 0.51660 0.29868 0.48156 0.14233 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C H H H H H H H H H -0.363359 -0.171782 -0.002216 0.389536 0.154105 0.101777 0.011291 -0.541679 -0.833192 -0.818364 -0.209610 0.254340 0.234462 0.241330 0.240680 0.234123 0.283956 0.233776 0.184717 0.376107 0.00000 5.98051322e-01 7.35435771e-01 4.84455933e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5201 1.8693 0.1231 2.4125 -62.3802 -66.7830 -65.2615 -18.7678 -0.5863 -0.8712 2.4280 -1.9748 -0.4533 -18.7678 -0.5863 -0.8712 7.0883 19.3366 7.3026 22.2441 -0.3643 3.1315 -2.2963 -3.9993 4.5124 1.8242 -1262.7762 -912.4580 -81.3838 -48.6789 -25.9867 -47.1553 -14.9738 -22.1359 -12.6714 -403.9026 -222.1580 -175.7574 -8.6358 -12.2912 8.9424 0 -514.7745996 8.289E-9 7.306E-5 1.8051744,-1.4681856,-0.3369888,-13.9533659,-0.4358633,-0.6477452 C01 [X(C8H9N1O2)] 0.5980513 0.7354358 0.0484456 @ -0.000073143 -0.000144898 -0.000137993 -0.000001534 0.000132186 0.000047616 -0.000165734 -0.000125713 0.000005046 0.000014997 0.000056373 0.000024866 -0.000022001 -0.000162913 -0.000026213 -0.000086410 0.000248679 0.000031607 0.000136740 0.000148491 -0.000017674 0.000073030 -0.000006096 0.000032598 0.000010184 0.000103314 0.000003959 0.000013512 0.000015447 -0.000044980 0.000028048 -0.000149924 -0.000018686 -0.000031236 0.000004275 -0.000010382 0.000000663 -0.000031846 -0.000035850 -0.000022999 -0.000010437 0.000019055 0.000012069 -0.000007668 -0.000000117 -0.000012426 -0.000007601 0.000023270 -0.000020266 -0.000008186 0.000009637 0.000022504 -0.000004478 0.000002380 0.000029134 -0.000003652 0.000007924 0.000094869 -0.000045352 0.000083936 142.09109999999998 AuxInfo=1/0/N:9,10,8,11,4,7,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;s4;s1s5;s3s6;s3s4;s4;s7;s2s5;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000164889 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:9,10,8,11,4,7,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;s4;s1s5;s3s6;s3s4;s4;s7;s2s5;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8688.inp" -scrdir="/scratch/" chk=000164889-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 000164889 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 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 (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| 0.000368 0.000090 0.014543 0.004705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.519439e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 584.1748673154 128 300 128 40 40 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 0 142.09109999999998 AuxInfo=1/0/N:9,10,8,11,4,7,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;s4;s1s5;s3s6;s3s4;s4;s7;s2s5;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.765286 0.000000 3.695284 5.212453 0.000000 3.722198 3.713946 2.456333 0.000000 2.429478 2.459992 2.856872 1.435850 0.000000 1.390033 3.029071 2.432118 2.449815 1.428144 0.000000 2.451492 4.454161 1.359163 2.814414 2.479199 1.431166 0.000000 4.148182 4.894303 1.365241 1.412966 2.440377 2.758335 2.344066 0.000000 5.028371 4.251565 3.813979 1.519611 2.600795 3.876001 4.330383 2.525594 0.000000 2.919531 5.470024 2.463638 4.329677 3.872624 2.563292 1.515540 3.722166 5.844297 0.000000 2.915209 1.259149 4.344620 2.524220 1.488018 2.563232 3.864083 3.803821 2.999176 5.126518 0.000000 5.242812 5.857562 2.087338 2.179801 3.443092 3.853332 3.310896 1.095800 2.723587 4.550974 4.698753 0.000000 5.869809 5.339123 3.948604 2.159473 3.492796 4.607610 4.764761 2.583500 1.103257 6.236143 4.081878 2.311259 0.000000 5.300740 4.178640 4.481910 2.190404 2.952732 4.278196 4.880142 3.265035 1.105369 6.374871 3.010755 3.487089 1.781068 0.000000 5.294189 4.170232 4.488520 2.191257 2.947451 4.275306 4.882455 3.272458 1.105301 6.377444 2.999920 3.498155 1.780856 1.782081 0.000000 2.949078 5.568703 3.208372 4.868223 4.259619 2.915001 2.192476 4.387837 6.367728 1.108939 5.376258 5.241525 6.824130 6.736091 6.971655 0.000000 3.993750 6.446324 2.500874 4.775593 4.613166 3.449808 2.133969 3.865106 6.237909 1.100276 5.976847 4.475797 6.448445 6.830711 6.834711 1.783412 0.000000 2.940570 5.567531 3.211658 4.868202 4.257498 2.911342 2.192519 4.390055 6.368013 1.108879 5.373903 5.244830 6.823138 6.970749 6.739233 1.796557 1.783862 0.000000 4.019767 2.052959 4.886550 2.650022 2.189699 3.506897 4.668785 4.057184 2.501717 6.039999 1.116934 4.761847 3.597305 2.340908 2.323043 6.342929 6.802716 6.339833 0.000000 0.992053 3.723920 3.837246 4.418215 3.262941 1.968738 2.483483 4.577378 5.819866 2.388439 3.899875 5.643933 6.576348 6.141590 6.138464 2.274974 3.487216 2.268785 4.997539 0.000000 C8H9NO2 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 0 142.09109999999998 AuxInfo=1/0/N:9,10,8,11,4,7,5,6,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.1/rA:20OO1N2C3C3C3C3C3CCC3HHHHHHHHH/rB:;;;s4;s1s5;s3s6;s3s4;s4;s7;s2s5;s8;s9;s9;s9;s10;s10;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.4176735 1.0984952 0.6238531 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= 3570 NPrTT= 18403 LenC2= 3413 LenP2D= 12221. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.02D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.571478190128 -514.532777587388 0.038700602740 -514.711426478435 -0.178648891047 -514.733957122885 -0.022530644451 -514.770674218440 -0.036717095555 -514.774320448666 -0.003646230226 -514.774591612684 -0.000271164017 -514.774619760287 -0.000028147604 -514.774624589996 -0.000004829708 -514.774607378283 0.000017211713 -514.774607375821 0.000000002462 -514.774607464063 -0.000000088242 -514.774607506255 -0.000000042192 -514.774607514974 -0.000000008719 -514.774607515724 -0.000000000750 -514.774607515752 -0.000000000028 -514.774607515765 -0.000000000013 -514.774607516 17 5.123660121180e+02 -2.369689149405e+03 7.583736624561e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164205. 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= 8256 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= 5.59D-15 1.59D-09 XBig12= 3.13D+02 1.20D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 1.13D+02 2.16D+00. 60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 4.90D-01 8.62D-02. 60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 3.27D-04 2.27D-03. 43 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 3.69D-08 2.61D-05. 8 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 4.15D-12 3.36D-07. 2 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 8.07D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 293 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.076 3.577 121.018 0.034 0.006 50.374 246.685 -1.323 277.634 0.066 0.033 77.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT590.400S 2017-09-11T21:43:21.000+02:00 -18.81448 -18.76184 -14.01402 -9.99535 -9.98758 -9.96082 -9.94551 -9.93996 -9.93957 -9.91410 -9.91301 -0.99880 -0.95102 -0.88004 -0.76550 -0.72575 -0.68578 -0.62587 -0.62028 -0.57383 -0.53087 -0.50745 -0.46883 -0.44068 -0.41654 -0.40512 -0.39331 -0.38567 -0.36686 -0.36378 -0.35939 -0.35872 -0.34264 -0.33876 -0.33400 -0.32530 -0.25490 -0.22046 -0.21958 -0.19798 -0.11301 -0.05137 -0.02225 0.01612 0.07265 0.08419 0.09360 0.10887 0.11035 0.13093 0.13655 0.14554 0.15055 0.15591 0.16523 0.17449 0.18377 0.20082 0.22397 0.23642 0.24174 0.25448 0.26805 0.28146 0.28691 0.30039 0.30483 0.31634 0.32420 0.33487 0.35059 0.37026 0.37563 0.38343 0.39463 0.39735 0.40294 0.42424 0.43653 0.43764 0.48150 0.49730 0.50183 0.53880 0.57446 0.58170 0.60714 0.64021 0.64971 0.71815 0.72393 0.73158 0.73818 0.75098 0.77479 0.82953 0.84855 0.87517 0.90632 0.94105 0.94383 0.98405 1.04011 1.05355 1.06145 1.07335 1.10987 1.11988 1.13127 1.13700 1.16629 1.23387 1.29073 1.34506 1.44105 1.69093 1.71061 22.28953 22.52612 22.53974 22.58942 22.60363 22.62980 22.65468 22.73276 31.51521 41.50062 41.53812 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 O N C C C C C C C C H H H H H H H H H -0.363355 -0.171754 -0.002024 0.389666 0.154208 0.101984 0.010852 -0.541832 -0.833239 -0.818360 -0.209706 0.254352 0.234490 0.241348 0.240701 0.234129 0.283950 0.233783 0.184713 0.376095 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C 0.012739 -0.171754 -0.002024 0.389666 0.154208 0.101984 0.010852 -0.287480 -0.116701 -0.066498 -0.024994 0.00000 4.16474442e-01 -8.52831756e-01 -1.04471069e-03 1.32076354e+02 3.57664582e+00 1.21017760e+02 3.36955943e-02 6.08948868e-03 5.03743272e+01 0.0007 0.0008 0.0011 5.3033 6.0003 8.7534 64.9888 110.0645 124.5974 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 64.9831 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