Gaussian 09 GINC-KIMIK2031 CBGUSER 000269786 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 144.08709999999996 0 1 AuxInfo=1/0/N:10,6,7,8,5,9,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1NN2C3CCC3C3CC3HHHHHHHH/rB:;;;;s5;s1s6;s3s5;s1s4s5;s8;s2s3s4;s6;s6;s7;s7;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15533.inp" -scrdir="/scratch/" chk=000269786.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 000269786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 10 10 10 7 9 11 8 11 16 9 11 6 8 9 7 12 13 14 15 10 17 18 19 1.488 1.3634 1.2055 1.3945 1.4838 1.0232 1.3287 1.403 1.4931 1.3709 1.4514 1.5454 1.1061 1.1061 1.1004 1.1003 1.4878 1.1021 1.1013 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 7 8 8 11 9 6 6 8 5 5 5 7 7 12 1 1 1 6 6 14 3 3 5 1 1 4 8 8 8 17 17 18 2 2 3 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 9 11 16 16 11 8 9 9 7 12 13 12 13 13 6 14 15 14 15 15 5 10 10 4 5 5 17 18 19 18 19 19 3 4 4 107.6606 123.5043 119.9251 116.5706 117.3524 133.1861 108.4674 118.3465 102.9613 111.9645 111.9619 111.5022 111.5108 107.0281 108.1588 104.0413 104.0399 114.1292 114.1334 111.2494 117.0929 118.1379 124.7692 120.7428 112.752 126.5052 112.0174 112.043 111.9298 106.623 107.2404 106.6317 115.2954 127.5059 117.1987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 11 11 16 16 8 8 16 16 11 11 9 9 8 8 8 9 9 9 6 6 9 9 6 6 8 8 5 5 5 12 12 12 13 13 13 3 3 3 5 5 5 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 9 9 8 8 8 8 11 11 11 11 9 9 11 11 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 14 15 4 5 5 10 5 10 2 4 2 4 1 5 2 3 7 12 13 7 12 13 3 10 3 10 1 4 1 4 1 14 15 1 14 15 1 14 15 17 18 19 17 18 19 -0.0358 -121.7377 121.6702 -179.977 0.0197 -0.0141 -179.9833 179.9878 0.0186 -179.9998 0.0095 -0.0017 -179.9923 179.9782 -0.0181 -179.983 0.0064 179.9597 -60.1474 60.0579 -0.0256 119.8673 -119.9274 -179.9808 -0.0138 0.0034 179.9703 0.0048 -179.9987 -179.9831 0.0135 0.0369 115.2952 -115.2221 -120.1745 -4.9162 124.5665 120.2495 -124.4922 4.9905 -59.3961 -179.1745 61.0971 120.6372 0.8589 -118.8695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 114 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= 3262 LenP2D= 11814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.49D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00451 0.00914 0.01007 0.01265 0.01342 0.01529 0.01647 0.01962 0.02167 0.04197 0.04456 0.05400 0.06086 0.06200 0.07307 0.07338 0.08036 0.08906 0.11297 0.11703 0.14514 0.15852 0.16000 0.16039 0.17386 0.22693 0.23574 0.24822 0.25050 0.25418 0.26439 0.27976 0.29592 0.31618 0.32866 0.33016 0.33033 0.33443 0.33498 0.33541 0.33642 0.33648 0.34663 0.36585 0.41612 0.43870 0.44537 0.46884 0.49631 0.59192 0.85108 RFO step: Lambda=-1.16221560D-06. 1 2 0.00094082 0.00000076 0.00000467 0.00000462 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 A35 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 2.84055 2.63297 2.37774 2.62615 2.74795 1.93479 2.50195 2.65414 2.86037 2.61367 2.72940 2.96064 2.08831 2.08833 2.08186 2.08182 2.85052 2.09009 2.07982 2.09021 1.89218 2.19340 2.10057 1.98922 2.04263 2.32420 1.92526 2.03372 1.78213 1.96493 1.96514 1.93737 1.93716 1.87753 1.88132 1.85765 1.85758 1.97173 1.97166 1.91630 2.03396 2.05725 2.19198 2.10327 1.94388 2.23604 1.93859 1.93364 1.93843 1.88688 1.87760 1.88652 2.06395 2.19262 2.02662 0.00178 -2.11822 2.12165 3.14050 -0.00054 0.00052 -3.14074 -3.14149 0.00044 3.14023 -0.00137 -0.00097 3.14061 -3.14053 0.00041 -3.14076 0.00085 -3.13854 -1.05996 1.06622 0.00193 2.08050 -2.07649 3.14114 -0.00081 0.00073 -3.14123 -0.00097 3.14123 3.13971 -0.00128 -0.00220 2.04521 -2.04948 -2.10013 -0.05272 2.13578 2.09588 -2.13990 0.04861 -1.03445 -3.13186 1.05446 2.10752 0.01010 -2.08676 -0.00010 -0.00011 -0.00035 0.00024 -0.00010 -0.00001 -0.00007 0.00046 0.00007 -0.00013 0.00014 0.00001 0.00002 0.00003 0.00001 0.00000 -0.00009 0.00005 0.00004 0.00004 0.00014 0.00004 -0.00009 0.00005 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00004 0.00004 0.00003 -0.00001 -0.00001 -0.00002 0.00002 -0.00009 0.00007 0.00004 -0.00008 0.00004 0.00004 0.00002 0.00005 -0.00004 -0.00004 -0.00004 0.00021 -0.00013 -0.00008 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00078 0.00011 -0.00027 0.00059 -0.00033 -0.00012 0.00002 0.00070 -0.00048 -0.00038 0.00055 0.00004 -0.00001 0.00000 -0.00002 -0.00003 -0.00027 -0.00003 0.00000 -0.00003 0.00009 -0.00004 -0.00043 0.00047 -0.00040 -0.00005 -0.00018 0.00023 0.00013 -0.00009 -0.00015 0.00017 0.00017 -0.00020 0.00010 -0.00005 -0.00005 -0.00006 -0.00002 0.00007 -0.00013 0.00000 0.00013 0.00010 -0.00014 0.00003 0.00027 0.00028 0.00028 -0.00040 -0.00009 -0.00038 0.00063 -0.00087 0.00031 0.00035 0.00039 0.00036 -0.00018 -0.00019 0.00009 0.00007 -0.00001 -0.00004 0.00024 -0.00024 0.00034 -0.00014 -0.00009 -0.00007 -0.00030 0.00021 0.00026 0.00050 0.00005 0.00024 0.00048 0.00003 0.00004 0.00007 0.00006 0.00009 -0.00004 -0.00006 -0.00006 -0.00007 -0.00035 -0.00038 -0.00035 -0.00040 -0.00043 -0.00039 -0.00037 -0.00040 -0.00036 -0.00064 -0.00050 -0.00039 -0.00067 -0.00053 -0.00042 -0.00005 -0.00022 -0.00026 0.00031 -0.00065 0.00007 -0.00023 0.00096 0.00051 -0.00012 0.00005 -0.00001 0.00008 0.00009 0.00007 0.00005 -0.00023 0.00017 0.00013 0.00016 0.00049 0.00021 -0.00042 0.00021 0.00004 0.00017 0.00007 -0.00024 -0.00005 0.00031 0.00018 -0.00007 -0.00004 -0.00032 -0.00020 0.00059 0.00057 -0.00028 -0.00017 -0.00040 0.00016 -0.00049 0.00033 0.00014 -0.00031 0.00017 0.00012 -0.00015 0.00019 -0.00005 -0.00009 -0.00003 0.00042 -0.00008 -0.00034 0.00093 0.00104 0.00095 -0.00051 -0.00049 0.00008 -0.00001 0.00005 -0.00004 -0.00007 -0.00005 -0.00004 -0.00003 0.00004 0.00001 0.00003 0.00001 0.00052 0.00055 0.00051 0.00071 0.00075 0.00070 0.00015 0.00025 -0.00006 0.00005 -0.00018 -0.00014 -0.00002 0.00002 -0.00097 -0.00054 -0.00145 -0.00128 -0.00084 -0.00176 -0.00081 -0.00037 -0.00128 -0.00122 -0.00114 -0.00113 -0.00132 -0.00124 -0.00123 -0.00083 -0.00011 -0.00053 0.00090 -0.00097 -0.00005 -0.00022 0.00166 0.00004 -0.00051 0.00060 0.00002 0.00007 0.00010 0.00005 0.00001 -0.00050 0.00014 0.00014 0.00013 0.00057 0.00017 -0.00085 0.00068 -0.00035 0.00012 -0.00011 -0.00001 0.00007 0.00022 0.00004 0.00010 0.00014 -0.00052 -0.00010 0.00054 0.00052 -0.00034 -0.00018 -0.00033 0.00003 -0.00049 0.00046 0.00025 -0.00045 0.00020 0.00040 0.00013 0.00047 -0.00045 -0.00019 -0.00041 0.00101 -0.00097 -0.00004 0.00128 0.00143 0.00130 -0.00070 -0.00068 0.00017 0.00005 0.00004 -0.00008 0.00017 -0.00029 0.00029 -0.00016 -0.00004 -0.00007 -0.00028 0.00022 0.00078 0.00105 0.00056 0.00095 0.00123 0.00073 0.00019 0.00032 0.00000 0.00013 -0.00022 -0.00020 -0.00008 -0.00006 -0.00132 -0.00092 -0.00180 -0.00168 -0.00127 -0.00215 -0.00117 -0.00077 -0.00165 -0.00186 -0.00164 -0.00152 -0.00199 -0.00177 -0.00165 2.83972 2.63286 2.37721 2.62706 2.74698 1.93475 2.50174 2.65581 2.86041 2.61316 2.73000 2.96066 2.08838 2.08842 2.08191 2.08183 2.85001 2.09023 2.07995 2.09034 1.89276 2.19357 2.09971 1.98990 2.04228 2.32432 1.92516 2.03371 1.78221 1.96515 1.96518 1.93747 1.93729 1.87701 1.88122 1.85819 1.85810 1.97139 1.97148 1.91597 2.03399 2.05676 2.19244 2.10351 1.94343 2.23624 1.93899 1.93377 1.93890 1.88643 1.87741 1.88611 2.06496 2.19165 2.02658 0.00305 -2.11679 2.12295 3.13980 -0.00122 0.00069 -3.14069 -3.14145 0.00036 3.14040 -0.00166 -0.00067 3.14044 -3.14058 0.00034 -3.14103 0.00107 -3.13776 -1.05891 1.06678 0.00289 2.08173 -2.07576 3.14133 -0.00050 0.00073 -3.14109 -0.00119 3.14103 3.13963 -0.00134 -0.00353 2.04429 -2.05128 -2.10181 -0.05399 2.13363 2.09471 -2.14066 0.04696 -1.03630 -3.13350 1.05294 2.10553 0.00833 -2.08841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000460 0.000079 0.003445 0.000941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230832e-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 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 10 10 10 7 9 11 8 11 16 9 11 6 8 9 7 12 13 14 15 10 17 18 19 1.5032 1.3933 1.2582 1.3897 1.4542 1.0238 1.324 1.4045 1.5136 1.3831 1.4443 1.5667 1.1051 1.1051 1.1017 1.1017 1.5084 1.106 1.1006 1.1061 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0005|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 7 8 8 11 9 6 6 8 5 5 5 7 7 12 1 1 1 6 6 14 3 3 5 1 1 4 8 8 8 17 17 18 2 2 3 1 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 9 11 16 16 11 8 9 9 7 12 13 12 13 13 6 14 15 14 15 15 5 10 10 4 5 5 17 18 19 18 19 19 3 4 4 108.414 125.6725 120.3537 113.9738 117.0344 133.167 110.3095 116.5235 102.1086 112.5819 112.5944 111.0029 110.9908 107.5747 107.7915 106.4357 106.4314 112.9715 112.9678 109.7961 116.5373 117.8715 125.5912 120.5082 111.3762 128.1155 111.0733 110.7897 111.0637 108.1101 107.5784 108.0897 118.2554 125.6279 116.1167 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 9 9 9 7 7 11 11 16 16 8 8 16 16 11 11 9 9 8 8 8 9 9 9 6 6 9 9 6 6 8 8 5 5 5 12 12 12 13 13 13 3 3 3 5 5 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 7 7 7 9 9 8 8 8 8 11 11 11 11 9 9 11 11 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 6 14 15 4 5 5 10 5 10 2 4 2 4 1 5 2 3 7 12 13 7 12 13 3 10 3 10 1 4 1 4 1 14 15 1 14 15 1 14 15 17 18 19 17 18 0.1018 -121.3649 121.5615 179.9375 -0.0311 0.0297 -179.9511 -179.994 0.0252 179.9222 -0.0788 -0.0554 179.9436 -179.9393 0.0235 -179.9521 0.0489 -179.8249 -60.7315 61.0902 0.1107 119.2041 -118.9743 179.9743 -0.0466 0.0418 -179.9791 -0.0554 179.979 179.892 -0.0735 -0.1262 117.1816 -117.4265 -120.3287 -3.0209 122.371 120.0852 -122.607 2.7849 -59.2693 -179.4426 60.4161 120.7518 0.5786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,6,7,8,5,9,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1NN2C3CCC3C3CC3HHHHHHHH/rB:;;;;s5;s1s6;s3s5;s1s4s5;s8;s2s3s4;s6;s6;s7;s7;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.668634 0.000000 4.053226 2.276761 0.000000 2.340227 2.341248 2.464398 0.000000 2.344415 4.034053 2.359052 2.483280 0.000000 2.456820 5.495197 3.820597 3.679904 1.493086 0.000000 1.488046 5.780939 4.630987 3.574037 2.377539 1.545414 0.000000 3.603546 3.569338 1.394462 2.896087 1.370889 2.628736 3.740963 0.000000 1.363446 3.480451 2.695354 1.328723 1.451420 2.389319 2.303105 2.423927 0.000000 4.877949 4.746442 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87.5992 -1.3753 7.9102 -14.7855 -5.4015 -12.1804 -349.3981 -204.9779 -146.7768 -4.9265 -1.7883 -0.7893 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,6,7,8,5,9,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1NN2C3CCC3C3CC3HHHHHHHH/rB:;;;;s5;s1s6;s3s5;s1s4s5;s8;s2s3s4;s6;s6;s7;s7;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.720670 0.000000 4.037377 2.330256 0.000000 2.359490 2.369539 2.425970 0.000000 2.344018 4.109161 2.358328 2.489923 0.000000 2.480563 5.591788 3.840359 3.718135 1.513645 0.000000 1.503154 5.864010 4.644035 3.611335 2.395950 1.566704 0.000000 3.609727 3.631276 1.389700 2.885856 1.383093 2.658670 3.772331 0.000000 1.393307 3.514600 2.649428 1.323976 1.444338 2.427933 2.350301 2.404833 0.000000 4.915962 4.805662 2.483261 4.390243 2.572304 3.298803 4.731116 1.508429 3.845767 0.000000 3.624487 1.258245 1.454153 1.404513 2.856182 4.333673 4.658328 2.530362 2.327227 3.870972 0.000000 3.235826 6.174745 4.310077 4.424735 2.190205 1.105088 2.217400 3.061209 3.189820 3.385360 4.937946 0.000000 3.234037 6.173944 4.311304 4.423310 2.190363 1.105095 2.217252 3.063244 3.188427 3.389111 4.937460 1.783242 0.000000 2.100058 6.504921 5.351431 4.246284 3.153727 2.239524 1.101672 4.484464 3.066457 5.375300 5.329671 2.393409 2.990887 0.000000 2.099985 6.507272 5.354780 4.247907 3.155485 2.239462 1.101652 4.487532 3.067729 5.378594 5.332163 2.989741 2.393030 1.802607 0.000000 5.060292 2.471865 1.023848 3.319259 3.297557 4.725117 5.637144 2.101799 3.670602 2.650730 2.091102 5.108168 5.110048 6.333156 6.336975 0.000000 5.579913 4.978610 2.794745 4.869213 3.296529 4.057469 5.454970 2.167584 4.464709 1.106030 4.191411 3.917071 4.305554 5.954710 6.220885 2.706068 0.000000 4.953127 5.728960 3.404691 4.944216 2.705746 2.881128 4.432625 2.159900 4.132429 1.100591 4.684179 2.785502 2.796497 5.007894 5.014253 3.717734 1.786441 0.000000 5.573779 4.986956 2.802467 4.869922 3.290141 4.045919 5.445560 2.167511 4.461077 1.106091 4.196920 4.291547 3.904661 6.209567 5.946847 2.720029 1.784847 1.786261 0.000000 1.6975949 1.0282860 0.6483461 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= 123 124 124 124 124 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 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= 3259 LenP2D= 11790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.51D-03 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 -530.593038135751 -530.650110229240 -0.057072093489 -530.713623798573 -0.063513569334 -530.389450286305 0.324173512268 -530.806040250212 -0.416589963907 -530.827253775861 -0.021213525649 -530.828546639941 -0.001292864080 -530.828684623417 -0.000137983476 -530.828709775311 -0.000025151894 -530.828712811312 -0.000003036001 -530.828652905309 0.000059906003 -530.828652967640 -0.000000062331 -530.828653057563 -0.000000089923 -530.828653143641 -0.000000086079 -530.828653151896 -0.000000008254 -530.828653152352 -0.000000000457 -530.828653152397 -0.000000000045 -530.828653152411 -0.000000000014 -530.828653152 18 5.288077600593e+02 -2.449435688846e+03 7.849296786029e+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= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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. -2.06742499e+00 3.00185030e+00 8.40722819e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.001944708 -0.008180161 -0.000270738 0.071982466 -0.030753514 -0.000381804 -0.020566878 -0.004668211 -0.000362359 -0.002178148 0.000340795 -0.000005688 -0.001181745 -0.017211312 -0.000623693 -0.009503026 0.014554582 0.000383865 -0.008975304 -0.009772769 -0.000378045 0.012520229 -0.003963540 0.000081890 0.027707780 0.010989785 0.000608000 -0.004033767 0.013814521 0.000430588 -0.056358130 0.034881770 0.000655826 -0.001704350 -0.000623473 -0.000295627 -0.001722461 -0.000687009 0.000241925 -0.004920350 0.003358786 -0.001119270 -0.004966212 0.003272682 0.001222641 0.001766566 -0.003375847 -0.000083068 0.002570400 -0.000085688 0.002279545 -0.001000028 -0.002053633 -0.000109261 0.002507665 0.000162237 -0.002274727 0.071982466 0.015223510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -530.835779717389 -530.836051429576 -0.000271712187 -530.836020810076 0.000030619500 -530.836057169951 -0.000036359875 -530.836057759897 -0.000000589946 -530.835997174925 0.000060584972 -530.835997350794 -0.000000175869 -530.835997274502 0.000000076293 -530.835997382575 -0.000000108073 -530.835997383110 -0.000000000535 -530.835997383318 -0.000000000209 -530.835997383346 -0.000000000028 -530.835997383360 -0.000000000014 -530.835997383 13 5.284597433270e+02 -2.440736788615e+03 7.807746646991e+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= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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. (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 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 -18.812169 -18.728709 -14.059058 -13.997648 -10.024446 -10.010525 -9.994286 -9.976990 -9.942370 -9.936607 -9.935761 -1.001010 -0.959574 -0.890308 -0.841988 -0.762517 -0.718106 -0.681936 -0.622939 -0.585380 -0.562314 -0.516236 -0.502392 -0.464200 -0.451512 -0.425259 -0.418181 -0.393057 -0.392260 -0.384953 -0.372992 -0.365850 -0.349263 -0.337281 -0.314804 -0.300616 -0.235423 -0.222758 -0.209256 -0.205576 -0.079797 -0.033666 0.019973 0.044379 0.060471 0.064573 0.069902 0.083873 0.102103 0.123281 0.127720 0.141343 0.146090 0.148271 0.158269 0.185674 0.196504 0.208362 0.227601 0.232487 0.234302 0.246976 0.248087 0.256535 0.269984 0.271936 0.282996 0.314830 0.323768 0.336899 0.350852 0.351087 0.364477 0.382525 0.402181 0.416364 0.419930 0.453798 0.462639 0.476232 0.500952 0.527229 0.551215 0.560233 0.561923 0.639462 0.677314 0.695484 0.699761 0.751417 0.758416 0.795391 0.810883 0.823687 0.835427 0.861014 0.883386 0.902463 0.927311 0.972528 0.991458 1.002583 1.038462 1.055883 1.059828 1.092326 1.126600 1.139633 1.152429 1.233880 1.316978 1.387588 1.455848 1.668085 1.745680 22.306371 22.423601 22.505573 22.531200 22.584458 22.613337 22.710595 31.455313 31.532091 41.522809 41.552097 29.116045 29.117608 22.044359 22.044999 15.959057 15.954733 15.956625 15.958893 15.956952 15.952760 15.955350 2.409311 2.306914 2.206652 2.082510 1.718139 1.599956 1.630127 1.611009 1.858804 1.670577 1.464222 1.600573 0.994998 1.866558 1.020114 1.486351 1.236509 1.220494 1.483771 1.202702 1.462851 2.436292 1.475770 2.249228 1.534458 2.119071 2.004453 2.388986 1.871094 1.849705 2.032043 1.943885 1.196324 1.278929 2.143988 1.177486 1.452058 1.429612 2.052731 1.399622 1.489472 1.418002 1.093691 1.640006 1.504377 1.731239 1.417900 1.213947 1.545392 1.616515 1.653200 1.580945 1.794898 2.089415 1.170380 2.025674 1.962855 1.624258 1.467114 1.338978 2.210704 2.820660 1.288740 2.741895 1.380432 2.323193 2.290375 1.425951 2.721587 2.722688 2.679657 2.831687 2.853861 2.026242 2.229509 2.049522 2.230127 2.849528 2.610059 2.517133 2.713094 2.659998 2.628129 2.728653 3.030018 2.712134 2.995826 2.968639 2.726146 2.666165 2.504343 2.757651 2.543180 2.858354 2.771049 3.041638 2.696337 2.699282 2.652728 3.272854 3.750829 3.642481 5.089415 5.332359 57.407200 57.398485 57.402124 57.408107 57.394753 57.384589 57.392908 80.074701 80.069583 105.842866 105.846061 5.284597433270D+02 PT509.400S 2018-03-17T21:30:18.000+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 N N C C C C C C C H H H H H H H H -0.192804 -0.189146 -0.464985 -0.005312 0.026857 -0.535869 -0.323109 0.321784 0.102867 -0.798082 -0.006196 0.244399 0.244341 0.240272 0.240315 0.328341 0.255167 0.255215 0.255945 0.00000 -10.01052 -9.99429 -9.97699 -9.94237 -9.93661 -9.93576 -1.00101 -0.95957 -0.89031 -0.84199 -0.76252 -0.71811 -0.68194 -0.62294 -0.58538 -0.56231 -0.51624 -0.50239 -0.46420 -0.45151 -0.42526 -0.41818 -0.39306 -0.39226 -0.38495 -0.37299 -0.36585 -0.34926 -0.33728 -0.31480 -0.30062 -0.23542 -0.22276 -0.20926 -0.20558 -0.07980 -0.03367 0.01997 0.04438 0.06047 0.06457 0.06990 0.08387 0.10210 0.12328 0.12772 0.14134 0.14609 0.14827 0.15827 0.18567 0.19650 0.20836 0.22760 0.23249 0.23430 0.24698 0.24809 0.25654 0.26998 0.27194 0.28300 0.31483 0.32377 0.33690 0.35085 0.35109 0.36448 0.38253 0.40218 0.41636 0.41993 0.45380 0.46264 0.47623 0.50095 0.52723 0.55122 0.56023 0.56192 0.63946 0.67731 0.69548 0.69976 0.75142 0.75842 0.79539 0.81088 0.82369 0.83543 0.86101 0.88339 0.90246 0.92731 0.97253 0.99146 1.00258 1.03846 1.05588 1.05983 1.09233 1.12660 1.13963 1.15243 1.23388 1.31698 1.38759 1.45585 1.66809 1.74568 22.30637 22.42360 22.50557 22.53120 22.58446 22.61334 22.71060 31.45531 31.53209 41.52281 41.55210 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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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 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 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 1.13244 0.85922 0.95923 0.89460 0.95672 1.15989 1.28429 0.14826 0.36198 0.45407 1.13253 0.85919 0.97561 0.84862 1.05193 1.28260 1.04333 0.22971 0.42429 0.38560 1.15920 0.83107 0.82946 0.75763 0.98329 0.98347 1.13894 0.13670 0.16284 0.45921 1.15969 0.83037 0.88323 0.73667 0.90134 1.13767 0.91109 -0.14841 0.28427 0.29565 1.17421 0.81409 0.74190 0.41640 0.89263 0.88874 0.86618 -0.07395 -0.02384 0.26498 1.17423 0.81423 0.72270 0.66427 0.86123 0.88128 0.94356 0.10882 0.12961 0.23646 1.17445 0.81413 0.74849 0.63654 0.78748 0.79641 0.98628 0.07819 0.07030 0.21558 1.17443 0.81402 0.76401 0.33933 0.85710 0.92122 0.76561 -0.04244 -0.07870 0.17844 1.17446 0.81398 0.78728 0.28658 0.85347 0.88731 0.77946 -0.05134 0.19070 0.18079 1.17416 0.81431 0.72333 0.71828 0.94833 0.86118 0.93607 0.25299 0.13516 0.21546 1.17450 0.81432 0.78978 0.21602 0.88992 0.81430 0.78460 0.07635 0.26159 0.18007 0.51123 0.24354 0.51123 0.24342 0.51493 0.24896 0.51493 0.24894 0.48829 0.17660 0.50479 0.24162 0.50947 0.23676 0.50472 0.24107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.210704 -0.233402 -0.441802 0.008420 0.038663 -0.536402 -0.307852 0.306986 0.097312 -0.779280 -0.001439 0.245232 0.245342 0.236108 0.236130 0.335114 0.253584 0.253773 0.254217 0.00000 -2.16862852e+00 3.12827656e+00 9.08156654e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5121 7.9513 0.2308 9.6778 -65.6504 -66.2632 -62.8888 9.7025 0.5380 -0.3341 -0.7163 -1.3291 2.0453 9.7025 0.5380 -0.3341 -66.0667 28.5698 6.7019 3.4035 23.9831 2.7971 0.1052 -5.0828 3.9595 0.0258 -1328.6034 -836.9637 -81.4247 93.3566 -0.7120 8.8581 -15.0025 -5.3627 -12.3521 -357.1101 -210.5283 -147.7763 -5.1255 -1.7570 -0.5667 0 -530.8359974 7.799E-9 1.825E-4 -0.5325151,-0.9881433,1.5206584,7.2135494,0.3999984,-0.2483823 C01 [X(C7H8N2O2)] -2.1686285 3.1282766 0.0908157 @ 0.000006144 0.000259012 -0.000006578 -0.000373500 -0.000031756 0.000013946 0.000191435 -0.000287978 -0.000007982 -0.000421310 -0.000281514 0.000005152 0.000129679 0.000198053 0.000022628 -0.000014070 -0.000075848 0.000013236 0.000114237 -0.000181300 -0.000005991 -0.000400057 0.000132274 -0.000002487 0.000096858 -0.000286297 -0.000003764 0.000094486 -0.000233011 -0.000013311 0.000800014 0.000454337 -0.000023484 -0.000034430 0.000044091 -0.000013184 -0.000023445 0.000036296 0.000000310 -0.000042340 0.000030380 -0.000001950 -0.000047777 0.000020680 0.000022657 -0.000053915 0.000055751 -0.000001297 -0.000005790 0.000052739 0.000033582 -0.000027236 0.000038688 -0.000009970 0.000011016 0.000055405 -0.000021513 144.08709999999996 AuxInfo=1/0/N:10,6,7,8,5,9,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1NN2C3CCC3C3CC3HHHHHHHH/rB:;;;;s5;s1s6;s3s5;s1s4s5;s8;s2s3s4;s6;s6;s7;s7;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000269786 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:10,6,7,8,5,9,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1NN2C3CCC3C3CC3HHHHHHHH/rB:;;;;s5;s1s6;s3s5;s1s4s5;s8;s2s3s4;s6;s6;s7;s7;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15972.inp" -scrdir="/scratch/" chk=000269786-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 000269786 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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| 0.000839 0.000185 0.017438 0.004709 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.070461e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.6663948767 126 296 126 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 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 0 144.08709999999996 AuxInfo=1/0/N:10,6,7,8,5,9,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1NN2C3CCC3C3CC3HHHHHHHH/rB:;;;;s5;s1s6;s3s5;s1s4s5;s8;s2s3s4;s6;s6;s7;s7;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.720670 0.000000 4.037377 2.330256 0.000000 2.359490 2.369539 2.425970 0.000000 2.344018 4.109161 2.358328 2.489923 0.000000 2.480562 5.591788 3.840359 3.718135 1.513645 0.000000 1.503154 5.864010 4.644035 3.611335 2.395950 1.566704 0.000000 3.609727 3.631276 1.389699 2.885855 1.383093 2.658671 3.772331 0.000000 1.393307 3.514600 2.649428 1.323976 1.444337 2.427933 2.350301 2.404832 0.000000 4.915961 4.805662 2.483260 4.390242 2.572303 3.298803 4.731115 1.508428 3.845766 0.000000 3.624488 1.258245 1.454153 1.404513 2.856181 4.333674 4.658329 2.530362 2.327227 3.870971 0.000000 3.235826 6.174745 4.310077 4.424735 2.190205 1.105088 2.217401 3.061209 3.189820 3.385360 4.937946 0.000000 3.234037 6.173943 4.311304 4.423310 2.190364 1.105096 2.217252 3.063244 3.188427 3.389110 4.937460 1.783241 0.000000 2.100057 6.504921 5.351431 4.246284 3.153728 2.239523 1.101673 4.484464 3.066457 5.375300 5.329671 2.393410 2.990887 0.000000 2.099985 6.507272 5.354780 4.247906 3.155485 2.239461 1.101652 4.487532 3.067729 5.378594 5.332163 2.989741 2.393030 1.802607 0.000000 5.060293 2.471866 1.023849 3.319259 3.297557 4.725118 5.637145 2.101798 3.670602 2.650729 2.091101 5.108168 5.110048 6.333157 6.336976 0.000000 5.579912 4.978611 2.794745 4.869214 3.296529 4.057469 5.454970 2.167584 4.464709 1.106030 4.191411 3.917070 4.305554 5.954710 6.220885 2.706068 0.000000 4.953127 5.728960 3.404691 4.944216 2.705746 2.881129 4.432625 2.159901 4.132429 1.100591 4.684179 2.785502 2.796497 5.007895 5.014253 3.717734 1.786441 0.000000 5.573779 4.986956 2.802466 4.869922 3.290141 4.045920 5.445560 2.167511 4.461077 1.106091 4.196920 4.291546 3.904661 6.209568 5.946847 2.720029 1.784848 1.786261 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:10,6,7,8,5,9,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,9.2,10.1/rA:19OO1NN2C3CCC3C3CC3HHHHHHHH/rB:;;;;s5;s1s6;s3s5;s1s4s5;s8;s2s3s4;s6;s6;s7;s7;s3;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;; 1.6975953 1.0282859 0.6483462 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= 3259 LenP2D= 11790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.51D-03 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 -530.597231652709 -530.540833743137 0.056397909572 -530.501545628444 0.039288114693 -530.572196760863 -0.070651132419 -530.819236420370 -0.247039659506 -530.830045622733 -0.010809202364 -530.835113751900 -0.005068129167 -530.835791473966 -0.000677722065 -530.835968551028 -0.000177077062 -530.835999771456 -0.000031220428 -530.836005060648 -0.000005289192 -530.835973627375 0.000031433273 -530.835973642726 -0.000000015351 -530.835973763256 -0.000000120530 -530.835973803498 -0.000000040243 -530.835973822103 -0.000000018605 -530.835973822806 -0.000000000703 -530.835973822856 -0.000000000050 -530.835973822868 -0.000000000013 -530.835973822853 0.000000000015 -530.835973823 20 5.284598977813e+02 -2.440737067019e+03 7.807748005378e+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= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33066368. 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= 5.73D-15 1.67D-09 XBig12= 2.94D+02 1.06D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 1.29D+02 2.66D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 6.73D-01 1.15D-01. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 8.00D-04 3.57D-03. 42 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 2.08D-07 6.65D-05. 8 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 1.79D-11 6.71D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 2.22D-15 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 280 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.400 1.675 100.224 0.010 0.007 51.373 272.534 4.322 191.486 0.025 -0.005 80.497 (Enter /mnt/data/applications/G09/g09/l716.exe) PT565.700S 2018-03-17T21:32:48.000+01:00 -18.81217 -18.72871 -14.05905 -13.99765 -10.02444 -10.01052 -9.99428 -9.97699 -9.94237 -9.93660 -9.93576 -1.00101 -0.95957 -0.89030 -0.84199 -0.76251 -0.71811 -0.68194 -0.62294 -0.58538 -0.56231 -0.51623 -0.50239 -0.46420 -0.45151 -0.42526 -0.41818 -0.39306 -0.39226 -0.38495 -0.37299 -0.36585 -0.34926 -0.33728 -0.31480 -0.30061 -0.23542 -0.22276 -0.20925 -0.20558 -0.07980 -0.03366 0.01998 0.04438 0.06048 0.06458 0.06991 0.08388 0.10211 0.12329 0.12772 0.14136 0.14609 0.14828 0.15827 0.18568 0.19651 0.20837 0.22760 0.23250 0.23430 0.24699 0.24809 0.25654 0.27001 0.27196 0.28300 0.31484 0.32380 0.33691 0.35083 0.35108 0.36449 0.38253 0.40219 0.41639 0.41992 0.45378 0.46263 0.47624 0.50095 0.52724 0.55123 0.56024 0.56194 0.63946 0.67728 0.69549 0.69976 0.75143 0.75842 0.79540 0.81088 0.82369 0.83545 0.86101 0.88340 0.90247 0.92732 0.97253 0.99144 1.00259 1.03846 1.05588 1.05986 1.09233 1.12663 1.13966 1.15243 1.23389 1.31701 1.38760 1.45587 1.66808 1.74564 22.30638 22.42361 22.50558 22.53120 22.58446 22.61334 22.71060 31.45533 31.53210 41.52281 41.55210 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 N N C C C C C C C H H H H H H H H -0.210681 -0.233399 -0.441726 0.008404 0.038743 -0.536394 -0.307862 0.306961 0.097331 -0.779298 -0.001525 0.245219 0.245322 0.236108 0.236118 0.335107 0.253589 0.253766 0.254219 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 N C C C C C C C -0.210681 -0.233399 -0.106619 0.008404 0.038743 -0.045853 0.164364 0.306961 0.097331 -0.017724 -0.001525 0.00000 1.95639583e+00 3.26660151e+00 -7.14609210e-04 1.32400458e+02 1.67478690e+00 1.00223662e+02 9.69005104e-03 7.19141885e-03 5.13732470e+01 -41.5749 -6.4967 -5.5745 -0.0012 -0.0011 -0.0007 2.0759 65.5026 103.2372 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 -41.5158 65.4860 103.2295 165.1918 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0.9015 2.8837 0.9494 1.4793 3.0817 1.7725 2.3300 1.4428 3.3569 1.3715 1.3238 1.3977 1.4347 13.1585 10.2760 14.4736 5.4539 5.6030 5.7710 6.0376 6.0700 6.3336 6.2731 7.8979 2.7213 0.2906 0.0870 0.9409 0.4936 0.5804 4.4665 0.2475 1.1046 11.4526 2.7935 0.2487 4.3661 48.0241 1.5230 4.7511 62.0119 0.5074 1.0635 51.6622 6.9404 20.5377 23.5791 4.5394 28.8888 1.9085 65.8921 0.5454 83.8460 0.3555 10.6148 164.9694 48.4685 82.1617 30.6767 6.4301 26.0746 13.4329 17.8224 1.0644 213.5278 562.5968 278.8505 14.9658 27.2871 61.9562 8.9265 9.7977 24.9347 11.9048 47.1742 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 -0.20 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.00 0.06 0.23 0.32 -0.06 -0.24 0.32 -0.31 0.10 -0.43 0.31 -0.10 -0.43 0.00 0.00 -0.09 -0.02 0.00 -0.02 0.00 0.00 -0.04 0.02 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 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