Gaussian 09 GINC-KIMIK2077 CBGUSER 000271750 EM64L-G09RevD.01 15-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 182.11519999999996 0 1 AuxInfo=1/0/N:13,10,14,12,11,8,7,6,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.2,13.1/rA:23OO1N2NN1C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;;;;s4s6;s6;s1s2s6;s1;s3s7;s3s8;s10;s5s8;s10;s10;s11;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6001.inp" -scrdir="/scratch/" chk=000271750.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 4 4 5 6 6 6 7 8 8 10 10 10 11 12 13 13 13 9 10 9 11 12 7 22 23 14 7 8 9 11 12 14 13 15 16 17 18 19 20 21 1.3621 1.4703 1.2218 1.3277 1.37 1.3696 1.0041 1.0246 1.1561 1.4224 1.4173 1.475 1.4507 1.3987 1.4381 1.512 1.1038 1.1071 1.0968 1.0962 1.097 1.0989 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 11 7 7 22 7 7 8 4 4 6 6 6 12 1 1 2 1 1 1 13 13 15 3 3 7 3 3 8 10 10 10 19 19 20 1 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 12 22 23 23 8 9 9 6 11 11 12 14 14 2 6 6 13 15 16 15 16 16 7 17 17 8 18 18 19 20 21 20 21 21 118.3465 118.7934 121.3665 120.9625 117.6528 117.7745 118.9438 123.2817 122.8837 119.4011 117.715 120.1362 122.4969 117.3665 121.4365 112.4703 126.0861 109.6443 108.4353 99.8888 113.1023 113.4875 111.3686 123.2434 117.0406 119.7159 122.3357 115.6558 122.0085 111.3902 111.5148 111.42 107.534 107.4943 107.2644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 5 5 14 14 8 8 1 1 -1 -2 182.5575 estimate D2E/DX2|estimate D2E/DX2 180.0051 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 10 10 9 9 9 12 12 11 11 22 22 23 23 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 14 14 1 1 1 15 15 15 16 16 16 1 1 1 1 1 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 10 10 10 11 11 12 12 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 2 6 13 15 16 7 17 8 18 6 11 6 11 4 11 4 11 12 14 12 14 1 2 1 2 3 17 3 17 3 18 3 18 19 20 21 19 20 21 19 20 21 -2.7065 178.2087 -77.7215 46.2063 162.8203 -0.0468 179.9419 0.1987 -179.819 179.5901 -0.5845 1.1826 -178.9921 -179.6955 0.4764 0.2478 -179.5803 -0.346 179.4215 179.7134 -0.5191 175.7042 -3.3295 -4.3558 176.6105 179.8695 -0.1188 -0.2961 179.7155 0.0026 -179.9785 -179.7766 0.2423 -170.7429 -50.5971 69.2261 68.1042 -171.7499 -51.9267 -60.0146 60.1313 179.9545 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 138 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4903 LenP2D= 16903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.03D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00352 0.00657 0.01011 0.01545 0.01648 0.01784 0.01824 0.01930 0.01960 0.02008 0.02087 0.02100 0.02156 0.02261 0.05074 0.05450 0.05629 0.05847 0.06429 0.07666 0.08602 0.11617 0.13743 0.14149 0.15761 0.16001 0.16003 0.16010 0.16012 0.16022 0.21248 0.23091 0.23462 0.23858 0.24945 0.24984 0.25117 0.26831 0.30072 0.31173 0.32896 0.33281 0.33527 0.33785 0.34031 0.34054 0.34105 0.35143 0.36321 0.37634 0.39127 0.40169 0.43414 0.44276 0.46789 0.47897 0.49559 0.51011 0.52887 0.57512 0.74216 0.84843 1.24813 RFO step: Lambda=-2.02598149D-06. 1 2 3 0.00222425 0.00000743 0.00000000 0.00000292 0.00000070 0.00000070 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.60264 2.83165 2.40383 2.54432 2.58380 2.59406 1.92267 1.94325 2.26003 2.72658 2.71389 2.80134 2.72005 2.68128 2.72174 2.89150 2.08580 2.08062 2.07484 2.06571 2.08963 2.08454 2.08423 2.05724 2.06192 2.09755 2.05887 2.12676 2.04961 2.07311 2.16047 2.14134 2.08855 2.05329 2.08762 2.17622 2.01933 2.13997 1.97558 2.16763 1.92740 1.89083 1.79798 1.95206 1.95817 1.93043 2.16941 2.03393 2.07985 2.14451 2.03731 2.10137 1.90977 1.93306 1.93916 1.88876 1.88743 1.90440 3.26139 3.14201 -0.02674 3.11663 -1.52002 0.62334 2.66892 -0.00026 3.14098 0.00270 -3.13879 -3.13661 0.00359 0.00770 -3.13528 -3.13834 0.00461 0.00316 -3.13707 -0.00247 3.13449 3.13922 -0.00700 3.11051 -0.02928 -0.03119 3.11222 3.13947 -0.00177 -0.00344 3.13851 -0.00129 3.14019 -3.13866 0.00282 -3.04764 -0.96690 1.15267 1.12836 -3.07408 -0.95451 -1.05266 1.02808 -3.13553 -0.00013 -0.00001 -0.00013 -0.00008 0.00005 -0.00005 -0.00001 -0.00004 0.00031 0.00000 -0.00009 0.00015 0.00004 -0.00004 -0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00016 -0.00004 -0.00001 0.00005 -0.00004 -0.00003 0.00017 -0.00014 0.00009 -0.00009 -0.00001 0.00006 -0.00008 0.00003 -0.00018 -0.00002 0.00020 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00007 -0.00006 -0.00024 0.00023 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00001 0.00008 0.00011 0.00004 0.00001 0.00006 0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00019 0.00030 -0.00017 0.00032 -0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00016 0.00003 -0.00003 0.00003 -0.00003 0.00002 -0.00011 0.00008 -0.00010 0.00007 -0.00008 -0.00024 -0.00012 -0.00003 -0.00012 -0.00003 -0.00002 0.00005 0.00001 0.00003 -0.00001 -0.00005 -0.00014 -0.00010 -0.00002 -0.00011 -0.00012 0.00023 0.00002 0.00022 -0.00024 0.00005 -0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00041 0.00035 0.00001 0.00019 0.00011 0.00004 -0.00008 -0.00011 -0.00013 0.00001 -0.00006 0.00005 0.00003 0.00009 -0.00012 -0.00053 0.00002 0.00011 -0.00010 0.00020 0.00029 -0.00041 -0.00102 -0.00402 0.00297 0.00110 0.00120 0.00112 0.00002 -0.00038 0.00030 0.00006 0.00010 0.00058 0.00153 0.00202 0.00108 0.00061 0.00141 0.00094 -0.00032 -0.00022 -0.00067 -0.00057 -0.00403 0.00309 -0.00368 0.00345 -0.00095 -0.00053 -0.00049 -0.00007 -0.00015 0.00011 -0.00024 0.00002 0.00081 0.00036 0.00082 0.00058 0.00014 0.00059 0.00090 0.00046 0.00092 -0.00037 -0.00009 -0.00006 -0.00012 0.00008 -0.00008 0.00011 -0.00017 0.00025 -0.00015 0.00002 0.00059 0.00021 -0.00001 0.00008 0.00002 0.00008 -0.00008 0.00001 -0.00003 -0.00004 0.00009 0.00019 -0.00029 -0.00008 0.00009 0.00032 -0.00042 -0.00012 -0.00009 0.00021 0.00004 -0.00008 0.00004 0.00013 -0.00013 0.00000 -0.00004 -0.00034 0.00038 -0.00015 -0.00021 0.00000 0.00010 0.00019 0.00005 0.00005 0.00010 -0.00016 -0.00003 -0.00011 0.00014 0.00060 -0.00009 -0.00010 0.00013 -0.00021 -0.00033 -0.00013 0.00007 0.00010 0.00063 -0.00231 -0.00243 -0.00246 0.00007 0.00022 -0.00038 -0.00024 -0.00064 -0.00077 -0.00123 -0.00136 -0.00088 -0.00075 -0.00110 -0.00098 0.00048 0.00064 0.00072 0.00088 0.00211 0.00265 0.00187 0.00241 0.00063 0.00047 0.00051 0.00035 0.00009 -0.00005 -0.00005 -0.00019 -0.00101 -0.00053 -0.00107 -0.00070 -0.00022 -0.00076 -0.00099 -0.00051 -0.00105 -0.00021 -0.00005 -0.00009 -0.00009 0.00005 -0.00006 0.00000 -0.00008 0.00015 -0.00008 -0.00005 0.00035 0.00009 -0.00004 -0.00004 -0.00001 0.00007 -0.00003 0.00001 -0.00001 -0.00005 0.00005 0.00005 -0.00040 -0.00010 -0.00002 0.00020 -0.00019 -0.00010 0.00013 -0.00003 0.00009 -0.00012 0.00003 0.00011 -0.00011 0.00000 -0.00045 0.00001 0.00040 0.00004 -0.00010 0.00004 0.00002 0.00008 -0.00008 0.00006 0.00004 -0.00010 0.00000 -0.00002 0.00002 0.00007 -0.00007 0.00002 0.00003 -0.00001 -0.00004 -0.00055 -0.00096 -0.00392 0.00360 -0.00121 -0.00122 -0.00134 0.00009 -0.00016 -0.00007 -0.00018 -0.00055 -0.00019 0.00030 0.00066 0.00021 -0.00014 0.00031 -0.00004 0.00016 0.00042 0.00005 0.00031 -0.00192 0.00575 -0.00181 0.00585 -0.00032 -0.00006 0.00002 0.00028 -0.00006 0.00006 -0.00029 -0.00018 -0.00021 -0.00017 -0.00025 -0.00012 -0.00008 -0.00017 -0.00009 -0.00005 -0.00014 2.60243 2.83160 2.40374 2.54423 2.58385 2.59400 1.92267 1.94316 2.26019 2.72651 2.71384 2.80169 2.72013 2.68123 2.72170 2.89148 2.08586 2.08059 2.07485 2.06570 2.08957 2.08458 2.08428 2.05684 2.06182 2.09754 2.05907 2.12657 2.04951 2.07324 2.16044 2.14144 2.08843 2.05332 2.08773 2.17612 2.01933 2.13952 1.97559 2.16803 1.92745 1.89073 1.79801 1.95208 1.95825 1.93035 2.16947 2.03397 2.07974 2.14451 2.03729 2.10139 1.90983 1.93299 1.93917 1.88880 1.88743 1.90436 3.26084 3.14105 -0.03066 3.12023 -1.52123 0.62211 2.66758 -0.00017 3.14082 0.00263 -3.13897 -3.13716 0.00341 0.00800 -3.13462 -3.13813 0.00447 0.00347 -3.13712 -0.00231 3.13491 3.13927 -0.00669 3.10859 -0.02353 -0.03300 3.11807 3.13915 -0.00183 -0.00342 3.13878 -0.00134 3.14025 -3.13895 0.00264 -3.04785 -0.96706 1.15242 1.12824 -3.07416 -0.95468 -1.05275 1.02803 -3.13567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000316 0.000087 0.007105 0.002223 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.419417e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 4 4 4 5 6 6 6 7 8 8 10 10 10 11 12 13 13 13 9 10 9 11 12 7 22 23 14 7 8 9 11 12 14 13 15 16 17 18 19 20 21 1.3773 1.4984 1.2721 1.3464 1.3673 1.3727 1.0174 1.0283 1.196 1.4428 1.4361 1.4824 1.4394 1.4189 1.4403 1.5301 1.1038 1.101 1.098 1.0931 1.1058 1.1031 1.1029 -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 = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 A34 A35 9 11 7 7 22 7 7 8 4 4 6 6 6 12 1 1 2 1 1 1 13 13 15 3 3 7 3 3 8 10 10 10 19 19 20 1 3 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 10 12 22 23 23 8 9 9 6 11 11 12 14 14 2 6 6 13 15 16 15 16 16 7 17 17 8 18 18 19 20 21 20 21 21 117.8712 118.1394 120.181 117.9644 121.8545 117.4338 118.7804 123.7858 122.6899 119.6651 117.6449 119.6119 124.6884 115.6992 122.6114 113.1925 124.196 110.4321 108.3366 103.0164 111.8448 112.195 110.6055 124.298 116.5353 119.1666 122.8713 116.7292 120.3995 109.4215 110.7562 111.1054 108.2182 108.142 109.1142 -DE/DX = -0.0002|-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|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 5 14 8 1 -1 186.8637 -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 10 10 9 9 9 12 12 11 11 22 22 23 23 8 8 9 9 7 7 9 9 7 7 8 8 4 4 6 6 6 6 14 14 1 1 1 15 15 15 16 16 1 1 1 1 1 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 9 9 10 10 10 11 11 12 12 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 6 13 15 16 7 17 8 18 6 11 6 11 4 11 4 11 12 14 12 14 1 2 1 2 3 17 3 17 3 18 3 18 19 20 21 19 20 21 19 20 -1.5321 178.5698 -87.0906 35.7145 152.918 -0.0152 179.9651 0.1548 -179.8392 -179.7146 0.2059 0.4414 -179.6382 -179.8138 0.2642 0.1809 -179.7411 -0.1418 179.5933 179.8639 -0.4011 178.2188 -1.6774 -1.7869 178.3169 179.8784 -0.1013 -0.1971 179.8231 -0.0739 179.9199 -179.8321 0.1617 -174.6169 -55.3991 66.0433 64.6505 -176.1317 -54.6893 -60.313 58.9048 -DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S 1.13233 0.85931 0.94625 0.89289 1.02569 1.17008 1.25095 0.21046 0.31855 0.46700 1.13240 0.85928 0.96421 0.85309 1.26420 1.11529 1.04400 0.40023 0.25780 0.38763 1.15976 0.83033 0.89341 0.72684 1.17706 0.93891 0.81194 0.27705 -0.10876 0.26203 1.15903 0.83134 0.81654 0.76227 1.02646 0.96574 1.17022 0.24547 0.17925 0.50672 1.16034 0.82965 0.94512 0.74983 0.90534 1.01925 0.82050 0.18828 0.17464 0.20983 1.17420 0.81387 0.74397 0.46334 0.88908 0.90996 0.85450 -0.01069 -0.08555 0.22897 1.17440 0.81389 0.76443 0.37119 0.94187 0.85884 0.76769 -0.12323 -0.03415 0.17175 1.17427 0.81385 0.75505 0.42348 0.93279 0.89340 0.81543 -0.13068 -0.15193 0.18682 1.17447 0.81378 0.80100 0.17860 0.91451 0.82681 0.76396 0.05082 0.06301 0.15246 1.17444 0.81416 0.75420 0.59748 0.65123 0.98683 0.94395 0.04337 0.17449 0.10621 1.17433 0.81413 0.76139 0.51618 0.90795 0.90732 0.79418 0.17624 0.17425 0.22583 1.17434 0.81408 0.75746 0.54903 0.89001 0.91997 0.79576 0.15334 0.19377 0.21960 1.17419 0.81438 0.72770 0.67153 0.92345 0.93708 0.87691 0.21242 0.22190 0.13105 1.17453 0.81351 0.78194 0.29947 0.84608 0.90933 0.80907 0.19874 0.17408 0.20049 0.51153 0.25954 0.51228 0.25463 0.51458 0.24381 0.51243 0.21133 0.51008 0.26232 0.50907 0.25014 0.50953 0.23916 0.50057 0.18979 0.47039 0.14918 1.0700 4.5777 0.8360 4.7748 -77.6115 -80.2482 -81.5009 -4.7203 -1.4327 -0.5008 2.1754 -0.4613 -1.7140 -4.7203 -1.4327 -0.5008 42.8433 45.7343 37.7995 -57.0879 -10.4842 15.4051 -7.0641 -12.5534 28.5741 -9.8406 -2302.7999 -1136.8898 -211.3285 19.4830 14.4318 40.1766 -97.3340 46.0048 -103.6023 -532.1896 -421.2181 -244.1061 -27.4778 15.8352 33.0636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:13,10,14,12,11,8,7,6,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.2,13.1/rA:23OO1N2NN1C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;;;;s4s6;s6;s1s2s6;s1;s3s7;s3s8;s10;s5s8;s10;s10;s11;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324506 0.000000 5.084438 5.154670 0.000000 4.268354 2.648682 3.686902 0.000000 3.138980 5.212850 4.781444 6.161455 0.000000 2.387983 2.436240 2.872341 2.470948 3.690571 0.000000 3.714529 2.899988 2.463476 1.372716 5.008108 1.442846 0.000000 2.824605 3.744057 2.447151 3.742138 2.631551 1.436129 2.460410 0.000000 1.377257 1.272051 4.354040 2.901527 3.965022 1.482407 2.517714 2.574441 0.000000 1.498444 2.775067 6.561357 5.248458 4.176855 3.782066 4.978518 4.320908 2.464085 0.000000 4.853034 4.335168 1.346395 2.431464 5.381783 2.465946 1.439387 2.772374 3.821598 6.231413 0.000000 4.242290 4.903750 1.367286 4.172501 3.436038 2.467668 2.802374 1.418870 3.853593 5.739359 2.327803 0.000000 2.487447 3.377196 7.206294 5.802986 4.805365 4.500541 5.613786 5.035482 3.244132 1.530113 6.857752 6.408660 0.000000 2.622438 4.352239 3.707162 5.009381 1.195958 2.547786 3.821678 1.440280 3.080545 3.957271 4.205033 2.420738 4.659063 0.000000 2.122323 2.445939 6.872489 5.032243 5.056803 4.026350 5.015591 4.824640 2.589670 1.103756 6.362246 6.211650 2.194621 4.699255 0.000000 2.049575 3.751926 7.030157 6.115678 3.945315 4.409043 5.707772 4.671499 3.266825 1.101019 6.861690 6.066073 2.196884 4.010114 1.812704 0.000000 5.840138 5.014744 2.083061 2.664178 6.473759 3.463244 2.194939 3.870059 4.707462 7.160592 1.097959 3.308519 7.752299 5.300877 7.196852 7.843921 0.000000 4.912777 5.879624 2.099732 5.264305 3.332787 3.463155 3.895131 2.185820 4.753245 6.380343 3.301625 1.093126 7.029103 2.620745 6.957422 6.563408 4.177028 0.000000 3.440326 4.189278 8.292407 6.725142 5.671654 5.549063 6.636415 6.097877 4.222690 2.165460 7.917172 7.484765 1.105783 5.646109 2.559588 2.535167 8.792912 8.085285 0.000000 2.713770 4.050976 7.104556 6.229000 4.281635 4.630050 5.835592 4.881338 3.628318 2.180454 6.936401 6.190367 1.103090 4.304281 3.107945 2.545281 7.884864 6.677899 1.789486 0.000000 2.803815 2.934264 7.008778 5.229759 5.352062 4.325118 5.222562 5.080581 3.085784 2.184733 6.505393 6.388282 1.102927 4.992934 2.521064 3.112285 7.305002 7.116957 1.788493 1.797229 0.000000 5.284998 3.589112 3.967745 1.017434 7.056057 3.387949 2.079376 4.539582 3.918936 6.249103 2.623013 4.726406 6.766017 5.881024 5.984165 7.123702 2.414986 5.792382 7.668827 7.196734 6.131093 0.000000 3.867446 1.855975 4.519431 1.028323 6.224828 2.651921 2.065346 4.068020 2.509474 4.605550 3.354442 4.781966 5.125552 5.150244 4.258368 5.539500 3.687360 5.867511 5.964857 5.690402 4.509464 1.788006 0.000000 1.0176028 0.5598566 0.3745643 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5253 NPrTT= 27349 LenC2= 4882 LenP2D= 16776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.05D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.987347867099 -662.053183868373 -0.065836001274 -662.093218728252 -0.040034859879 -661.809031948531 0.284186779721 -662.183117468326 -0.374085519795 -662.203362394539 -0.020244926214 -662.205225689248 -0.001863294709 -662.205391819665 -0.000166130416 -662.205417259266 -0.000025439601 -662.205420346576 -0.000003087310 -662.205465991590 -0.000045645014 -662.205465820952 0.000000170638 -662.205466198259 -0.000000377307 -662.205466229435 -0.000000031176 -662.205466246273 -0.000000016838 -662.205466247202 -0.000000000929 -662.205466247320 -0.000000000118 -662.205466247332 -0.000000000013 -662.205466247 18 6.597262436409e+02 -3.251613075308e+03 1.076753988792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20977319e-01 1.80098741e+00 3.28901497e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008212464 -0.011734515 -0.001125377 0.023178394 0.063982643 0.012621512 -0.008417019 -0.012709935 -0.003323788 0.009403814 0.002449497 0.001013892 0.042809901 -0.076043499 -0.013960041 0.003493092 0.004760564 0.000958034 -0.011265613 0.008687704 0.000853691 0.006850991 -0.011492660 -0.001616325 -0.021864319 -0.043996949 -0.007806563 0.001471395 -0.011322389 0.005908676 0.012433509 0.011380811 0.003371937 -0.015095643 -0.003291132 -0.001966482 0.004323817 0.006056205 -0.009111802 -0.044666007 0.068615357 0.012055998 0.002516132 -0.000149888 -0.000199421 0.006555380 0.005031124 -0.000001568 0.000306366 0.001301594 0.000275930 0.002941943 0.001107525 0.000407725 0.005354959 -0.001068164 0.001648795 -0.001266600 -0.004338472 -0.000846955 -0.000305704 0.002344878 0.001465815 -0.011875430 0.006641178 0.000732851 0.001329105 -0.006211478 -0.001356533 0.076043499 0.018691675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -662.216690104211 -662.216751505236 -0.000061401025 -662.216750135129 0.000001370106 -662.216752001535 -0.000001866406 -662.216754116384 -0.000002114849 -662.216753904431 0.000000211953 -662.216754250552 -0.000000346121 -662.216754294954 -0.000000044402 -662.216754333000 -0.000000038045 -662.216754333714 -0.000000000715 -662.216754333742 -0.000000000028 -662.216754333742 0.000000000000 -662.216754333763 -0.000000000021 -662.216754334 13 6.590742034052e+02 -3.225603132580e+03 1.064130721100e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000785. IVT= 95384 IEndB= 95384 NGot= 402653184 MDV= 323662160 LenX= 323662160 LenY= 323636755 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 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 V V V V V V V V V V V V V V -18.821510 -18.779696 -14.034508 -14.025558 -14.018091 -10.052277 -9.994151 -9.973817 -9.968044 -9.961528 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22 H 1S 2S 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S|23 H 1S|2S 1.13238 0.85928 0.94919 0.90510 1.01594 1.15831 1.24699 0.21555 0.32464 0.46394 1.13249 0.85922 0.96667 0.87649 1.26584 1.07333 1.04598 0.42947 0.26485 0.40140 1.15980 0.83029 0.89548 0.74059 1.16976 0.93106 0.81203 0.27504 -0.09759 0.26093 1.15906 0.83131 0.81722 0.77264 1.02868 0.96139 1.16049 0.25134 0.18345 0.49907 1.16044 0.82961 0.95247 0.77273 0.87510 1.01047 0.81625 0.20722 0.17975 0.22339 1.17425 0.81391 0.74293 0.48538 0.87953 0.90003 0.84940 -0.03021 -0.08158 0.22837 1.17441 0.81391 0.76464 0.36780 0.93919 0.85588 0.76736 -0.12251 -0.03970 0.17164 1.17431 0.81388 0.75343 0.44550 0.92379 0.88581 0.81206 -0.12838 -0.16350 0.18738 1.17457 0.81380 0.79919 0.22892 0.89779 0.81078 0.75159 0.05036 0.05398 0.16307 1.17446 0.81417 0.75293 0.60981 0.64033 0.98983 0.93852 0.04602 0.17442 0.10932 1.17434 0.81414 0.76088 0.51746 0.90919 0.90120 0.79382 0.17385 0.17636 0.22908 1.17437 0.81407 0.75977 0.54753 0.88243 0.92140 0.79155 0.15560 0.19356 0.22036 1.17422 0.81440 0.72791 0.67646 0.91318 0.93637 0.87069 0.19548 0.22755 0.12973 1.17458 0.81358 0.78506 0.33531 0.82046 0.90792 0.79685 0.21413 0.15200 0.20553 0.51036 0.25384 0.51444 0.24983 0.51403 0.24573 0.51352 0.20767 0.50653 0.27202 0.50763 0.25186 0.50865 0.24775 0.49363 0.19519 0.46526 0.15038 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N C C C C C C C C C H H H H H H H H H -0.271334 -0.315743 0.022594 -0.664655 -0.027422 0.038004 0.307375 0.295725 0.255951 -0.249826 -0.450316 -0.460643 -0.665975 -0.205426 0.235800 0.235729 0.240238 0.278818 0.221457 0.240511 0.243598 0.311179 0.384357 0.00000 5.30630498e-01 1.76011206e+00 3.59507950e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3487 4.4738 0.9138 4.7612 -75.8361 -82.1026 -82.1169 -5.6777 -1.7911 -0.8006 4.1824 -2.0840 -2.0983 -5.6777 -1.7911 -0.8006 56.2497 47.3591 38.3385 -55.2705 -11.1633 15.8068 -5.9964 -12.0688 30.4529 -10.7999 -2338.2336 -1215.4150 -230.6124 11.6884 16.3012 20.5388 -119.5524 48.3406 -122.7702 -543.8888 -436.4748 -254.5298 -30.9796 12.0621 29.4203 0 -662.2167543 4.102E-9 1.484E-4 3.1095056,-1.5494373,-1.5600683,-4.2212273,-1.3316521,-0.5952014 C01 [X(C9H9N3O2)] 0.5306305 1.7601121 0.3595079 @ -0.000072444 0.000018948 0.000230142 0.000056014 -0.000262894 0.000393507 -0.000033583 0.000109667 0.000021836 -0.000030495 -0.000080452 0.000057234 0.000165415 -0.000258312 -0.000077924 -0.000170618 -0.000100037 0.000203576 0.000068344 -0.000004514 0.000050025 -0.000004152 0.000048835 -0.000000268 0.000208836 0.000240665 -0.000856661 -0.000030507 0.000001837 -0.000052478 -0.000058839 -0.000102544 -0.000024754 0.000079094 -0.000032496 -0.000034838 0.000033503 0.000034211 0.000017309 -0.000177953 0.000293539 0.000129862 0.000010713 0.000015325 0.000027062 0.000010312 0.000022197 0.000025042 0.000008025 0.000017792 -0.000008788 0.000004311 -0.000000104 0.000000648 -0.000031237 -0.000007498 0.000015350 -0.000006905 -0.000020165 -0.000006419 -0.000001524 0.000007261 -0.000000689 0.000014937 -0.000000213 -0.000010531 -0.000041247 0.000058952 -0.000098242 182.11519999999996 AuxInfo=1/0/N:13,10,14,12,11,8,7,6,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.2,13.1/rA:23OO1N2NN1C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;;;;s4s6;s6;s1s2s6;s1;s3s7;s3s8;s10;s5s8;s10;s10;s11;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000271750 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:13,10,14,12,11,8,7,6,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.2,13.1/rA:23OO1N2NN1C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;;;;s4s6;s6;s1s2s6;s1;s3s7;s3s8;s10;s5s8;s10;s10;s11;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6598.inp" -scrdir="/scratch/" chk=000271750-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 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 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| 0.000872 0.000156 0.120214 0.035586 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.462607e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 840.1814458500 158 372 158 50 50 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 23 23 23 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 0 0 182.11519999999996 AuxInfo=1/0/N:13,10,14,12,11,8,7,6,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.2,13.1/rA:23OO1N2NN1C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;;;;s4s6;s6;s1s2s6;s1;s3s7;s3s8;s10;s5s8;s10;s10;s11;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324506 0.000000 5.084438 5.154670 0.000000 4.268354 2.648682 3.686902 0.000000 3.138981 5.212851 4.781444 6.161455 0.000000 2.387983 2.436241 2.872340 2.470949 3.690571 0.000000 3.714529 2.899988 2.463476 1.372716 5.008108 1.442846 0.000000 2.824605 3.744058 2.447151 3.742138 2.631551 1.436129 2.460410 0.000000 1.377256 1.272052 4.354040 2.901528 3.965021 1.482407 2.517714 2.574441 0.000000 1.498445 2.775068 6.561357 5.248458 4.176855 3.782066 4.978519 4.320909 2.464085 0.000000 4.853034 4.335167 1.346395 2.431463 5.381784 2.465945 1.439386 2.772374 3.821597 6.231412 0.000000 4.242290 4.903749 1.367287 4.172501 3.436038 2.467667 2.802374 1.418869 3.853593 5.739358 2.327803 0.000000 2.487448 3.377196 7.206294 5.802986 4.805365 4.500541 5.613786 5.035483 3.244132 1.530114 6.857752 6.408660 0.000000 2.622439 4.352239 3.707162 5.009381 1.195958 2.547786 3.821678 1.440280 3.080545 3.957271 4.205033 2.420738 4.659064 0.000000 2.122322 2.445938 6.872488 5.032243 5.056802 4.026350 5.015591 4.824640 2.589669 1.103756 6.362246 6.211649 2.194621 4.699255 0.000000 2.049575 3.751927 7.030157 6.115679 3.945315 4.409044 5.707773 4.671500 3.266825 1.101019 6.861690 6.066073 2.196884 4.010114 1.812704 0.000000 5.840138 5.014744 2.083060 2.664178 6.473759 3.463243 2.194939 3.870059 4.707462 7.160591 1.097959 3.308519 7.752299 5.300877 7.196852 7.843921 0.000000 4.912777 5.879624 2.099733 5.264305 3.332786 3.463154 3.895131 2.185819 4.753245 6.380343 3.301625 1.093126 7.029103 2.620744 6.957422 6.563408 4.177028 0.000000 3.440325 4.189277 8.292406 6.725142 5.671653 5.549063 6.636414 6.097876 4.222690 2.165460 7.917171 7.484764 1.105782 5.646108 2.559588 2.535166 8.792912 8.085284 0.000000 2.713770 4.050976 7.104556 6.229000 4.281635 4.630050 5.835591 4.881338 3.628317 2.180454 6.936400 6.190366 1.103091 4.304281 3.107945 2.545281 7.884864 6.677899 1.789486 0.000000 2.803816 2.934264 7.008777 5.229759 5.352062 4.325118 5.222562 5.080582 3.085783 2.184733 6.505392 6.388281 1.102927 4.992934 2.521065 3.112285 7.305001 7.116956 1.788493 1.797229 0.000000 5.284997 3.589111 3.967745 1.017434 7.056057 3.387949 2.079376 4.539583 3.918936 6.249103 2.623012 4.726406 6.766017 5.881024 5.984164 7.123702 2.414986 5.792382 7.668826 7.196734 6.131093 0.000000 3.867445 1.855975 4.519431 1.028323 6.224829 2.651922 2.065346 4.068021 2.509475 4.605550 3.354442 4.781966 5.125552 5.150245 4.258367 5.539500 3.687361 5.867511 5.964857 5.690402 4.509464 1.788006 0.000000 C9H9N3O2 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 0 0 182.11519999999996 AuxInfo=1/0/N:13,10,14,12,11,8,7,6,9,5,4,3,2,1/CRV:3.2,4.3,5.3,6.3,7.3,8.3,9.3,10.1,12.2,13.1/rA:23OO1N2NN1C3C3C3C3CC3C3CC2HHHHHHHHH/rB:;;;;;s4s6;s6;s1s2s6;s1;s3s7;s3s8;s10;s5s8;s10;s10;s11;s12;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.0176027 0.5598566 0.3745643 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= 5253 NPrTT= 27349 LenC2= 4882 LenP2D= 16776. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.05D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -662.004112452699 -662.060433939805 -0.056321487106 -662.076998943860 -0.016565004056 -661.851387420854 0.225611523007 -662.202886445353 -0.351499024499 -662.213001916967 -0.010115471614 -662.216411308415 -0.003409391449 -662.216789536820 -0.000378228404 -662.216831979258 -0.000042442438 -662.216838155594 -0.000006176336 -662.216740626617 0.000097528977 -662.216739879019 0.000000747598 -662.216740894992 -0.000001015973 -662.216740910875 -0.000000015883 -662.216740952040 -0.000000041166 -662.216740955460 -0.000000003419 -662.216740955950 -0.000000000490 -662.216740955982 -0.000000000032 -662.216740955991 -0.000000000010 -662.216740956 19 6.590743419483e+02 -3.225603370737e+03 1.064130841982e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912363. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 4.88D+02 1.70D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 2.05D+02 3.28D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 1.51D+00 1.34D-01. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 9.78D-04 3.59D-03. 55 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 1.29D-07 4.69D-05. 11 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 1.59D-11 5.49D-07. 2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 2.05D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 344 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.104 17.148 156.295 -5.853 -0.275 61.664 334.895 61.527 372.155 -21.546 -2.206 92.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT955.800S 2018-03-15T12:53:24.000+01:00 -18.82151 -18.77969 -14.03450 -14.02555 -14.01810 -10.05227 -9.99415 -9.97381 -9.96804 -9.96152 -9.95911 -9.95534 -9.95365 -9.90159 -1.02656 -0.94731 -0.89815 -0.86432 -0.83934 -0.77205 -0.71767 -0.70724 -0.64483 -0.61878 -0.58932 -0.54171 -0.53138 -0.49703 -0.48911 -0.45933 -0.45506 -0.43709 -0.42847 -0.41346 -0.40189 -0.39391 -0.37052 -0.36587 -0.35429 -0.34066 -0.33906 -0.31691 -0.31417 -0.30553 -0.28658 -0.27253 -0.26421 -0.25406 -0.22438 -0.21269 -0.12116 -0.07297 -0.02523 -0.01486 0.02077 0.03952 0.05199 0.08172 0.09509 0.10098 0.10458 0.11571 0.12716 0.13093 0.14621 0.15204 0.15876 0.17201 0.17928 0.18647 0.19366 0.20967 0.22517 0.22717 0.23638 0.24243 0.25726 0.25814 0.26733 0.27769 0.28181 0.29027 0.29644 0.31195 0.31767 0.32585 0.33232 0.35564 0.36135 0.36358 0.38587 0.39203 0.40001 0.40305 0.41665 0.42695 0.42900 0.43583 0.45521 0.47944 0.48774 0.50146 0.50437 0.54202 0.56476 0.58637 0.60689 0.61014 0.63724 0.64108 0.66931 0.69814 0.71552 0.71941 0.75384 0.79462 0.80223 0.83403 0.84199 0.86381 0.89267 0.90502 0.92910 0.93728 0.97659 0.99154 1.01489 1.02788 1.07206 1.07407 1.08547 1.10004 1.12201 1.14075 1.15210 1.16403 1.23072 1.26323 1.29694 1.37957 1.43642 1.46134 1.66970 1.74933 22.25825 22.48011 22.52810 22.55530 22.59597 22.60329 22.60948 22.65984 22.71153 31.47399 31.48692 31.50745 41.50392 41.54025 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 22 23 O O N N N C C C C C C C C C H H H H H H H H H -0.271351 -0.315748 0.022541 -0.664670 -0.027403 0.038116 0.307365 0.295633 0.255913 -0.249696 -0.450329 -0.460629 -0.666048 -0.205405 0.235783 0.235716 0.240262 0.278835 0.221457 0.240517 0.243615 0.311177 0.384350 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C C C C C C -0.271351 -0.315748 0.022541 0.030857 -0.027403 0.038116 0.307365 0.295633 0.255913 0.221803 -0.210067 -0.181794 0.039541 -0.205405 0.00000 2.33380757e-01 -1.85821688e+00 3.66689918e-02 1.68103738e+02 1.71482879e+01 1.56295318e+02 -5.85298656e+00 -2.75155684e-01 6.16641028e+01 -7.2009 -1.7221 -0.0009 -0.0009 -0.0007 6.3193 25.8604 46.1886 79.8702 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 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|A|A|A|A|A|A 25.5518 46.1632 79.8584 105.6167 128.2323 169.0288 178.0704 229.5419 238.7138 293.1307 342.0236 389.5403 395.0926 410.4431 439.7764 503.5106 513.0201 519.4104 546.4937 604.2292 625.2096 684.7400 704.6734 744.0093 766.4505 790.2211 818.0273 834.9581 876.4687 906.2667 985.9703 1006.7577 1071.9794 1087.0302 1096.9596 1151.6114 1157.0815 1257.5322 1275.4438 1278.8298 1321.3131 1354.5688 1358.6854 1393.3659 1431.7331 1453.5697 1460.2360 1465.3464 1483.6626 1505.7135 1527.1257 1593.6394 1615.2957 2176.8804 2995.1903 3035.9218 3090.8236 3099.3527 3111.7443 3126.0388 3166.9629 3389.0917 3637.6337 3.3686 4.9053 4.3195 7.9461 3.5396 4.9423 4.2790 1.9679 2.1837 3.8521 4.9567 5.9015 4.5171 4.8614 5.4365 1.2811 5.4672 5.2051 6.3027 6.8859 5.3577 4.3447 6.2984 1.3084 2.6488 2.5336 1.7195 3.2479 1.7063 1.5126 3.2332 2.9236 5.5590 2.3082 2.1727 2.9148 1.7014 2.1181 2.4865 1.2718 4.7135 1.6951 1.4412 1.2323 2.9185 1.3492 2.4763 1.0500 1.0581 2.9767 5.7995 7.1226 1.5482 12.6352 1.0362 1.0598 1.0976 1.1023 1.0909 1.1070 1.0933 1.0565 1.0942 0.0013 0.0062 0.0162 0.0522 0.0343 0.0832 0.0799 0.0611 0.0733 0.1950 0.3416 0.5276 0.4154 0.4825 0.6195 0.1914 0.8478 0.8274 1.1090 1.4812 1.2339 1.2002 1.8427 0.4267 0.9168 0.9321 0.6779 1.3341 0.7723 0.7319 1.8519 1.7459 3.7637 1.6070 1.5404 2.2775 1.3421 1.9735 2.3832 1.2255 4.8484 1.8325 1.5675 1.4097 3.5248 1.6796 3.1109 1.3284 1.3723 3.9762 7.9688 10.6578 2.3800 35.2778 5.4768 5.7554 6.1777 6.2389 6.2236 6.3737 6.4604 7.1499 8.5308 0.8231 1.2213 0.6383 1.0857 2.3972 2.7285 1.1958 1.3096 0.4926 2.3291 13.8384 10.6318 7.3882 9.4044 12.2965 127.7598 3.4545 8.6647 0.6187 2.5681 0.8954 15.2961 9.6455 111.5242 2.4965 35.7087 5.4235 8.5046 38.6204 0.8738 24.1855 8.1198 62.9903 177.7665 10.1934 1.8002 33.1421 143.8410 215.5549 85.0722 28.7873 1.1881 14.9618 22.1719 2.3507 30.7893 23.3452 22.9947 16.0986 85.9262 16.7275 360.1569 45.8395 12.8549 17.0402 26.3303 32.2852 3.8087 23.1206 19.7573 2.1855 123.6850 68.9039 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.01 0.06 0.11 0.03 0.05 -0.11 0.00 -0.03 0.06 0.05 0.01 0.01 -0.07 0.05 -0.17 0.01 0.02 -0.01 0.03 0.00 0.02 -0.02 0.02 -0.02 0.02 0.05 -0.01 0.01 0.07 0.07 0.02 -0.02 0.06 -0.02 -0.01 0.01 -0.03 -0.29 0.05 -0.04 0.04 -0.09 0.02 0.22 -0.16 0.04 0.20 0.30 0.04 -0.04 0.10 -0.04 -0.01 -0.01 -0.03 -0.28 0.02 -0.03 -0.44 0.28 -0.06 -0.42 -0.18 0.06 -0.01 0.04 0.05 0.03 -0.05 -0.01 0.04 -0.04 0.04 0.04 0.22 -0.03 -0.02 -0.19 0.04 0.01 0.12 -0.03 0.04 0.18 0.00 0.02 0.06 0.02 0.00 0.03 -0.02 0.02 0.00 0.02 0.04 0.10 -0.02 0.03 -0.14 -0.01 -0.01 -0.11 -0.04 0.00 -0.12 0.05 -0.22 -0.20 -0.03 0.03 0.09 -0.06 0.13 -0.30 -0.03 0.11 -0.03 0.00 -0.02 -0.16 -0.06 -0.01 -0.16 0.04 -0.22 -0.29 0.11 -0.31 -0.04 0.05 -0.30 -0.32 0.05 0.00 0.07 0.06 0.02 0.22 0.01 -0.02 0.31 -0.05 -0.02 -0.08 -0.03 0.01 -0.06 -0.05 0.00 -0.04 -0.02 -0.01 -0.07 -0.02 -0.01 0.06 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