Gaussian 09 GINC-KIMIK2029 CBGUSER 000108141 EM64L-G09RevD.01 31-Jul-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 128.08769999999998 0 1 AuxInfo=1/0/N:5,6,9,10,7,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s2;;s4;s4;s1s4;s2;s5s8;s6s8;s5;s6;s7;s7;s9;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-744.inp" -scrdir="/scratch/" chk=000108141.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 000108141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 7 17 3 8 18 5 6 7 9 11 10 12 13 14 9 10 15 16 1.4246 0.9722 1.249 1.3983 1.0261 1.3948 1.3949 1.4912 1.3949 1.0867 1.3949 1.0868 1.0958 1.0955 1.3948 1.3948 1.087 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 2 5 5 6 4 4 9 4 4 10 1 1 1 4 4 13 2 2 9 5 5 8 6 6 8 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 17 8 18 6 7 7 9 11 11 10 12 12 4 13 14 13 14 14 9 10 10 8 15 15 8 16 16 108.5494 109.97 111.3969 120.0043 120.0243 119.9713 119.9931 120.6897 119.3171 119.9985 120.6973 119.304 111.8915 108.0859 108.1683 110.7815 111.1117 106.5939 120.0005 119.9979 120.0015 120.0047 119.4311 120.5641 119.9979 119.4381 120.564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 8 3 3 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 11 11 4 4 12 12 2 2 10 10 2 2 9 9 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 7 7 7 3 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 4 13 14 18 9 10 9 11 9 11 10 12 10 12 1 13 14 1 13 14 8 15 8 15 8 16 8 16 5 15 5 15 6 16 6 16 34.0978 -88.1431 156.8095 179.9978 90.0031 -90.046 0.0131 179.8931 179.9234 -0.1966 -0.0084 -179.8795 -179.9188 0.2101 90.008 -149.3055 -31.0137 -90.0816 30.6049 148.8966 -0.0131 179.8985 -179.8947 0.0169 0.0037 -179.9089 179.8766 -0.0361 179.9593 0.0487 0.0084 -179.9022 -179.9546 -0.043 -0.0037 179.9079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2785 LenP2D= 10199. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.08D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00507 0.00706 0.01664 0.02137 0.02152 0.02161 0.02173 0.02184 0.02281 0.02365 0.02618 0.06158 0.06781 0.09811 0.11467 0.14813 0.14904 0.15616 0.16042 0.16072 0.16198 0.21435 0.22030 0.22626 0.22919 0.23896 0.24039 0.25505 0.30625 0.33194 0.34272 0.34386 0.35177 0.35205 0.35240 0.35345 0.37730 0.42082 0.42422 0.44387 0.45315 0.46322 0.46915 0.47703 0.49175 0.53171 0.78762 RFO step: Lambda=-7.10661779D-08. 1 2 0.00044344 0.00000027 0.00000029 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.77903 1.87305 2.45878 2.73140 1.98659 2.69044 2.67744 2.87701 2.65458 2.07010 2.66508 2.07247 2.09882 2.08780 2.68894 2.67608 2.06898 2.06930 1.90011 1.99731 1.86214 2.08123 2.09761 2.10432 2.10779 2.06919 2.10621 2.10093 2.09146 2.09080 1.97730 1.94134 1.80664 1.92062 1.93244 1.88052 2.17872 2.00800 2.09647 2.08601 2.12525 2.07192 2.09389 2.12423 2.06504 1.00561 -1.16871 3.09956 3.13819 -0.01868 3.12236 -0.00781 3.13621 3.12554 -0.01363 0.01226 -3.12979 -3.12105 0.02009 0.61654 2.80205 -1.40410 -2.53341 -0.34791 1.72913 0.00102 -3.13786 3.14014 0.00125 -0.00995 3.13951 3.13210 -0.00162 -3.14077 -0.00180 0.00140 3.14037 -3.13802 -0.00404 0.00305 3.13703 -0.00002 -0.00004 0.00013 -0.00008 -0.00006 -0.00004 0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 0.00006 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00007 -0.00004 0.00019 -0.00013 -0.00008 -0.00001 -0.00003 0.00005 -0.00005 0.00000 -0.00001 0.00000 -0.00004 -0.00002 0.00003 0.00007 0.00002 0.00001 0.00014 0.00002 -0.00005 0.00004 0.00000 -0.00004 0.00000 -0.00010 0.00009 -0.00006 0.00002 0.00004 -0.00002 0.00009 0.00004 -0.00007 0.00000 -0.00002 0.00022 -0.00015 -0.00007 0.00002 0.00009 -0.00011 0.00006 0.00006 -0.00012 0.00104 0.00108 0.00105 -0.00005 0.00061 0.00056 0.00005 0.00003 0.00004 0.00002 -0.00016 -0.00024 -0.00016 -0.00024 -0.00025 -0.00020 -0.00028 -0.00025 -0.00020 -0.00028 0.00002 0.00015 0.00004 0.00017 0.00021 0.00011 0.00029 0.00019 -0.00003 -0.00016 0.00002 -0.00010 -0.00009 0.00001 -0.00014 -0.00004 -0.00005 -0.00005 0.00004 -0.00014 -0.00005 -0.00005 0.00006 0.00007 0.00006 -0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00007 0.00008 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00003 -0.00004 0.00007 -0.00005 0.00005 -0.00001 -0.00001 0.00005 -0.00003 -0.00001 0.00009 -0.00010 -0.00015 0.00017 -0.00003 0.00004 -0.00011 0.00007 0.00003 0.00006 -0.00008 0.00042 0.00040 0.00051 -0.00006 0.00007 0.00051 0.00000 -0.00017 0.00004 -0.00012 0.00016 0.00011 0.00011 0.00007 0.00052 0.00057 0.00050 0.00057 0.00062 0.00055 0.00003 -0.00014 0.00020 0.00003 -0.00034 0.00002 -0.00030 0.00006 0.00024 0.00041 -0.00022 -0.00005 -0.00004 -0.00039 0.00037 0.00002 -0.00013 -0.00009 0.00023 -0.00027 -0.00014 -0.00006 0.00003 0.00013 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00004 0.00015 0.00004 0.00002 0.00013 0.00001 -0.00005 0.00008 -0.00004 -0.00004 -0.00003 -0.00014 0.00016 -0.00011 0.00008 0.00003 -0.00003 0.00014 0.00001 -0.00008 0.00009 -0.00012 0.00007 0.00002 -0.00010 0.00006 -0.00002 -0.00004 0.00009 0.00012 -0.00021 0.00146 0.00148 0.00156 -0.00011 0.00068 0.00107 0.00004 -0.00014 0.00009 -0.00010 0.00000 -0.00013 -0.00005 -0.00017 0.00027 0.00037 0.00022 0.00032 0.00042 0.00027 0.00006 0.00002 0.00024 0.00020 -0.00013 0.00013 -0.00001 0.00025 0.00021 0.00025 -0.00019 -0.00015 -0.00013 -0.00038 0.00023 -0.00002 2.77890 1.87296 2.45901 2.73113 1.98645 2.69037 2.67747 2.87714 2.65458 2.07008 2.66506 2.07244 2.09879 2.08779 2.68890 2.67623 2.06902 2.06932 1.90024 1.99733 1.86209 2.08131 2.09756 2.10428 2.10776 2.06905 2.10637 2.10082 2.09154 2.09082 1.97726 1.94149 1.80665 1.92054 1.93253 1.88040 2.17879 2.00802 2.09637 2.08607 2.12523 2.07189 2.09398 2.12435 2.06483 1.00707 -1.16722 3.10112 3.13808 -0.01800 3.12343 -0.00777 3.13607 3.12562 -0.01373 0.01226 -3.12991 -3.12109 0.01992 0.61681 2.80241 -1.40388 -2.53310 -0.34749 1.72940 0.00108 -3.13785 3.14038 0.00146 -0.01009 3.13964 3.13209 -0.00137 -3.14056 -0.00155 0.00120 3.14021 -3.13815 -0.00442 0.00328 3.13702 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000023 0.002058 0.000443 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.552410e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 7 17 3 8 18 5 6 7 9 11 10 12 13 14 9 10 15 16 1.4706 0.9912 1.3011 1.4454 1.0513 1.4237 1.4168 1.5224 1.4047 1.0955 1.4103 1.0967 1.1106 1.1048 1.4229 1.4161 1.0949 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 3 2 5 5 6 4 4 9 4 4 10 1 1 1 4 4 13 2 2 9 5 5 8 6 6 8 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 17 8 18 6 7 7 9 11 11 10 12 12 4 13 14 13 14 14 9 10 10 8 15 15 8 16 16 108.8681 114.4377 106.6929 119.2455 120.1841 120.5687 120.7674 118.5558 120.6767 120.3745 119.8318 119.7938 113.2907 111.2309 103.5128 110.0433 110.7205 107.7461 124.8314 115.05 120.1186 119.5196 121.7677 118.7125 119.9711 121.7093 118.3181 -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 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 17 17 17 8 3 3 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 11 11 4 4 12 12 2 2 10 10 2 2 9 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 7 7 7 3 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 4 13 14 18 9 10 9 11 9 11 10 12 10 12 1 13 14 1 13 14 8 15 8 15 8 16 8 16 5 15 5 15 6 16 6 57.6171 -66.962 177.5917 179.8051 -1.0705 178.898 -0.4473 179.6917 179.08 -0.7811 0.7026 -179.3236 -178.8228 1.151 35.3251 160.5454 -80.4491 -145.1539 -19.9337 99.0718 0.0587 -179.7863 179.9168 0.0718 -0.5702 179.8808 179.456 -0.093 -179.953 -0.1033 0.0799 179.9297 -179.7954 -0.2313 0.1747 -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 0 128.08769999999998 AuxInfo=1/0/N:5,6,9,10,7,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s2;;s4;s4;s1s4;s2;s5s8;s6s8;s5;s6;s7;s7;s9;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.350408 0.000000 7.091673 1.248956 0.000000 2.416075 4.188013 4.762021 0.000000 3.256707 3.693811 4.264296 1.394781 0.000000 3.256741 3.693690 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1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13229 0.85954 0.94559 0.88605 1.19061 1.27506 0.99887 0.45240 0.46272 0.21905 1.15991 0.83008 0.91082 0.80277 0.98468 0.76451 1.11813 0.08776 0.25968 0.16808 1.16003 0.83007 0.91668 0.87100 0.99768 0.74990 1.09651 0.11937 0.26216 0.26448 1.17433 0.81400 0.75884 0.36068 0.91516 0.92368 0.78305 -0.12663 -0.20929 0.22211 1.17437 0.81403 0.75587 0.52770 0.92169 0.94419 0.76216 0.08881 0.14828 0.22835 1.17436 0.81405 0.75413 0.52212 0.92159 0.94105 0.76914 0.07827 0.13734 0.24709 1.17429 0.81418 0.74211 0.65433 0.85594 0.98656 0.79808 0.09815 0.24912 0.07496 1.17431 0.81384 0.77533 0.31814 0.85651 0.95604 0.80683 -0.03412 -0.19132 0.18939 1.17433 0.81406 0.75281 0.53025 0.92669 0.92936 0.78377 0.11040 0.12435 0.23582 1.17433 0.81406 0.75218 0.53039 0.92534 0.92949 0.78552 0.10873 0.12973 0.23411 0.51837 0.23081 0.51921 0.23183 0.52216 0.28459 0.51953 0.26727 0.51646 0.24043 0.51661 0.24071 0.49555 0.16137 0.51844 0.22125 1.9662 -0.7656 0.1234 2.1136 -61.9933 -50.9286 -62.2336 2.7313 -2.4879 1.6553 -3.6081 7.4566 -3.8485 2.7313 -2.4879 1.6553 117.6083 1.3135 -6.8519 2.6431 -8.2361 13.3387 -14.7821 -1.3499 -0.5516 -5.3828 -1755.2471 -276.7744 -130.9314 23.5363 -22.6646 -2.6676 -0.2523 13.1496 2.0174 -320.9006 -326.2247 -79.0459 16.8950 -4.1085 4.6867 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:5,6,9,10,7,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s2;;s4;s4;s1s4;s2;s5s8;s6s8;s5;s6;s7;s7;s9;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.545567 0.000000 7.060698 1.301130 0.000000 2.500205 4.275928 5.015836 0.000000 2.928730 3.801277 4.197725 1.423718 0.000000 3.741014 3.724789 4.754624 1.416839 2.450592 0.000000 1.470599 5.797929 6.513267 1.522448 2.554292 2.553296 0.000000 5.122155 1.445393 2.310445 2.834196 2.442902 2.447398 4.356543 0.000000 4.301809 2.542301 2.796534 2.458951 1.404742 2.834686 3.849745 1.422927 0.000000 4.895560 2.414097 3.572283 2.452983 2.825674 1.410301 3.850005 1.416121 2.460158 0.000000 2.606241 4.711434 4.895131 2.172101 1.095452 3.435164 2.735836 3.443086 2.177960 3.920950 0.000000 4.068131 4.588382 5.713014 2.180858 3.446242 1.096706 2.760273 3.440287 3.931373 2.174568 4.340681 0.000000 2.139890 6.252806 7.113920 2.170352 3.447238 2.658438 1.110645 4.856302 4.614176 4.058437 3.774179 2.422958 0.000000 2.035329 6.267583 6.945311 2.174558 3.012119 3.145001 1.104816 4.850118 4.292157 4.386809 3.048694 3.304112 1.789459 0.000000 4.976681 2.783676 2.501860 3.461451 2.188938 3.929241 4.741495 2.172630 1.094859 3.442085 2.540076 5.025901 5.588296 5.118409 0.000000 5.864381 2.570875 3.862724 3.455681 3.920284 2.193501 4.744380 2.162330 3.440549 1.095027 5.015673 2.530870 4.772433 5.261275 4.326459 0.000000 0.991175 6.402305 6.903801 2.675302 3.023529 3.781822 2.021844 5.031722 4.262332 4.834952 2.795907 4.134261 2.449935 2.871680 4.915413 5.773161 0.000000 8.088321 1.893112 1.051256 5.989375 5.236799 5.593529 7.500762 3.200049 3.840136 4.306886 5.946217 6.480662 8.049673 7.931601 3.527986 4.370213 7.909475 0.000000 3.8916301 0.6920500 0.5988232 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= 113 113 113 113 113 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2926 NPrTT= 15112 LenC2= 2779 LenP2D= 10111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.68D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -455.436925061682 -454.875769102330 0.561155959351 -455.425880863932 -0.550111761601 -455.567837674584 -0.141956810652 -455.568160959414 -0.000323284830 -455.585699371801 -0.017538412388 -455.585904866992 -0.000205495191 -455.586093871234 -0.000189004242 -455.586147616819 -0.000053745585 -455.586168108667 -0.000020491847 -455.586170057188 -0.000001948521 -455.586093376022 0.000076681166 -455.586093504414 -0.000000128392 -455.586093527963 -0.000000023549 -455.586093602367 -0.000000074404 -455.586093606651 -0.000000004284 -455.586093607075 -0.000000000424 -455.586093607140 -0.000000000065 -455.586093607146 -0.000000000006 -455.586093607 19 4.542194168711e+02 -2.028688456067e+03 6.359413490065e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24055454. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.73547653e-01 -3.01205897e-01 4.85309148e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.026126983 0.013857237 -0.017101123 0.005289809 -0.000040746 -0.041065337 0.022227536 -0.000009783 0.054770504 -0.012102895 0.002241278 0.008432130 0.004739279 0.007256046 -0.001598564 0.003468228 -0.006476241 -0.001619163 0.002386653 -0.004867865 0.020764734 -0.028419803 -0.000579297 -0.004910116 0.000951249 0.014989082 -0.002602169 0.001948738 -0.014886487 -0.003300081 -0.004166788 0.004322352 0.001357716 -0.003877809 -0.005162644 0.002410869 0.000836017 -0.008449247 0.008358766 -0.003063632 0.006067360 -0.000639181 0.004861762 0.003905425 -0.000712583 0.004887503 -0.003952703 -0.000737104 0.005100109 -0.008234277 -0.012881381 0.021061025 0.000020509 -0.008927918 0.054770504 0.013354107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -455.613901261688 -455.613923867185 -0.000022605497 -455.613924579638 -0.000000712453 -455.613925739809 -0.000001160170 -455.613925938941 -0.000000199133 -455.613925957235 -0.000000018294 -455.613925957702 -0.000000000467 -455.613925958154 -0.000000000451 -455.613925958156 -0.000000000003 -455.613925958 9 4.534368322684e+02 -2.007577982705e+03 6.260067316192e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24053333. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.00743 0.20667 0.12550 -0.12924 0.02704 0.31276 0.80914 0.51120 -0.48285 -0.10578 -0.30274 -0.25676 -0.04666 -0.07375 -0.21867 -0.33696 0.24511 0.09232 -0.53940 -0.19199 0.19690 -0.14980 -0.00258 0.00171 -0.00152 0.00084 0.00076 -0.00201 -0.00358 -0.00513 -0.00614 0.00987 0.00003 0.00004 -0.00020 0.00208 0.00035 -0.00013 0.00032 0.00043 0.00011 0.00022 0.00082 -0.00626 -0.00008 -0.00544 -0.01379 0.00037 -0.03359 0.04490 -0.01224 0.05283 -0.06321 0.09532 -0.05488 -0.01016 0.00535 -0.05779 0.04772 -0.00302 -0.07462 0.05793 0.00383 0.05952 -0.00625 0.00075 -0.00003 0.00245 0.17987 0.00082 0.00286 -0.00032 0.00015 1.18980 0.84965 -0.82778 0.25990 -0.18982 -0.00177 -0.12396 0.03009 -0.25746 0.28542 -0.27868 0.05331 0.28164 0.52903 -0.30518 -0.03669 -0.03519 0.13612 0.05563 0.06854 -0.22570 0.05549 -0.25944 -0.28806 0.05123 0.11292 -0.12601 -0.30553 -0.11175 0.03292 -0.01695 0.10316 0.10732 0.14526 -0.02879 -0.10628 -0.30858 -0.16335 -0.47224 0.10932 0.25762 -0.19442 -0.49526 -0.38870 0.43276 0.03902 -0.76968 0.26263 -2.04823 -1.18652 -0.73054 0.46884 0.08109 0.15700 -0.24688 0.09718 -0.03108 -0.12226 0.00688 0.39918 0.08928 0.11576 -0.03736 0.14074 0.11092 0.01023 -0.02406 -0.02241 -0.00418 0.00796 0.01174 -0.02928 -0.01108 -0.06822 0.04184 -0.00185 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|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 1.13238 0.85948 0.94935 0.90500 1.26491 1.17382 0.99149 0.50388 0.44191 0.21475 1.16007 0.82992 0.91790 0.81092 0.96187 1.09490 0.75336 0.15371 0.13378 0.26480 1.16007 0.83016 0.91211 0.90613 0.96965 1.05889 0.78478 0.13192 0.26307 0.29081 1.17445 0.81400 0.76161 0.40723 0.90402 0.91924 0.74673 -0.11615 -0.20141 0.22265 1.17439 0.81404 0.75121 0.56322 0.92350 0.93476 0.75355 0.05249 0.13549 0.23735 1.17438 0.81408 0.75047 0.55450 0.92045 0.92831 0.76651 0.10398 0.13543 0.24957 1.17438 0.81419 0.74021 0.65861 0.86604 0.85503 0.87876 0.11017 0.15782 0.17852 1.17442 0.81402 0.77125 0.37387 0.83506 0.93501 0.80256 0.01448 -0.06678 0.22286 1.17439 0.81405 0.75518 0.54750 0.92875 0.94261 0.73734 0.01692 0.13269 0.21657 1.17442 0.81403 0.75856 0.54753 0.92951 0.93673 0.73417 0.06235 0.12964 0.22332 0.51131 0.21773 0.51489 0.24706 0.51436 0.28349 0.51183 0.24717 0.50820 0.21474 0.51100 0.23390 0.48854 0.17087 0.50688 0.23544 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.436975 -0.081213 -0.307598 0.367638 -0.339996 -0.397691 -0.433735 0.123250 -0.266001 -0.310279 0.270958 0.238055 0.202153 0.241001 0.277061 0.255099 0.340589 0.257685 0.00000 -1.43258865e-01 -6.21875439e-01 -1.82869571e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3641 -1.5806 -0.4648 1.6873 -60.8056 -57.0249 -57.3859 5.5182 0.9867 -1.0228 -2.4001 1.3805 1.0196 5.5182 0.9867 -1.0228 72.0733 -9.4279 -18.3261 -3.5668 -18.8511 -9.8697 -11.6359 2.8316 -2.7008 2.4962 -1781.5687 -350.9370 -90.8857 117.6551 4.1339 2.6179 23.1067 24.6145 28.2272 -411.3487 -281.0298 -84.6421 8.1523 6.3201 -7.7500 0 -455.613926 9.973E-9 4.68E-5 -1.7844097,1.0263966,0.7580131,4.1026525,0.7336113,-0.7604345 C01 [X(C7H8N2O1)] -0.1432589 -0.6218754 -0.1828696 @ 0.000045338 -0.000018382 -0.000025307 -0.000141795 -0.000094318 0.000016155 0.000123494 0.000097780 -0.000032890 0.000061541 0.000068337 -0.000013950 -0.000031340 0.000008751 0.000012338 -0.000005185 -0.000058468 -0.000006232 -0.000040417 0.000021044 -0.000007289 0.000123200 0.000054031 -0.000050051 0.000026657 -0.000072377 0.000014066 -0.000090702 -0.000021466 0.000036294 -0.000009769 -0.000016328 0.000002765 0.000007976 0.000009535 0.000002605 0.000008506 0.000002546 0.000016854 -0.000013395 -0.000013302 0.000000646 0.000000776 0.000011861 -0.000004439 0.000021210 0.000003295 -0.000010545 -0.000028632 0.000006180 0.000038706 -0.000057464 0.000011280 0.000010275 128.08769999999998 AuxInfo=1/0/N:5,6,9,10,7,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s2;;s4;s4;s1s4;s2;s5s8;s6s8;s5;s6;s7;s7;s9;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000108141 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:5,6,9,10,7,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s2;;s4;s4;s1s4;s2;s5s8;s6s8;s5;s6;s7;s7;s9;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1666.inp" -scrdir="/scratch/" chk=000108141-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 000108141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 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 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 (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| 0.000145 0.000049 0.013376 0.003905 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.260436e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 472.5204912372 116 272 116 36 36 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:5,6,9,10,7,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s2;;s4;s4;s1s4;s2;s5s8;s6s8;s5;s6;s7;s7;s9;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.545567 0.000000 7.060698 1.301130 0.000000 2.500205 4.275929 5.015837 0.000000 2.928729 3.801278 4.197726 1.423718 0.000000 3.741013 3.724790 4.754624 1.416839 2.450592 0.000000 1.470599 5.797928 6.513267 1.522448 2.554292 2.553296 0.000000 5.122155 1.445393 2.310446 2.834196 2.442902 2.447398 4.356542 0.000000 4.301808 2.542301 2.796534 2.458951 1.404742 2.834686 3.849745 1.422927 0.000000 4.895559 2.414098 3.572284 2.452983 2.825674 1.410301 3.850004 1.416121 2.460159 0.000000 2.606241 4.711434 4.895131 2.172101 1.095452 3.435164 2.735836 3.443086 2.177961 3.920950 0.000000 4.068131 4.588382 5.713014 2.180859 3.446242 1.096706 2.760273 3.440286 3.931373 2.174567 4.340681 0.000000 2.139889 6.252806 7.113921 2.170352 3.447238 2.658439 1.110646 4.856302 4.614176 4.058437 3.774179 2.422959 0.000000 2.035329 6.267583 6.945312 2.174558 3.012119 3.145001 1.104817 4.850118 4.292157 4.386810 3.048694 3.304113 1.789460 0.000000 4.976681 2.783675 2.501860 3.461451 2.188939 3.929241 4.741495 2.172630 1.094859 3.442085 2.540077 5.025901 5.588297 5.118409 0.000000 5.864381 2.570876 3.862724 3.455682 3.920284 2.193502 4.744380 2.162330 3.440549 1.095027 5.015674 2.530869 4.772434 5.261275 4.326460 0.000000 0.991175 6.402305 6.903801 2.675302 3.023528 3.781822 2.021844 5.031722 4.262332 4.834952 2.795907 4.134262 2.449935 2.871681 4.915413 5.773161 0.000000 8.088320 1.893112 1.051256 5.989375 5.236799 5.593529 7.500762 3.200049 3.840135 4.306886 5.946216 6.480662 8.049673 7.931601 3.527985 4.370212 7.909474 0.000000 C7H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:5,6,9,10,7,4,8,3,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s2;;s4;s4;s1s4;s2;s5s8;s6s8;s5;s6;s7;s7;s9;s10;s1;s3;/rC:;;;;;;;;;;;;;;;;;; 3.8916298 0.6920500 0.5988233 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= 2926 NPrTT= 15112 LenC2= 2779 LenP2D= 10111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 7.68D-04 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -455.483614245908 -455.303650666033 0.179963579875 -455.543227985840 -0.239577319806 -455.597736407028 -0.054508421188 -455.601074468649 -0.003338061621 -455.613044899477 -0.011970430828 -455.613817062949 -0.000772163473 -455.613905615392 -0.000088552442 -455.613916788193 -0.000011172802 -455.613920806961 -0.000004018767 -455.613920558046 0.000000248914 -455.613921020333 -0.000000462286 -455.613921017634 0.000000002699 -455.613921037915 -0.000000020281 -455.613921039155 -0.000000001240 -455.613921039241 -0.000000000086 -455.613921039249 -0.000000000008 -455.613921039257 -0.000000000008 -455.613921039 18 4.534368596365e+02 -2.007578107188e+03 6.260068352753e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24053525. IVT= 60538 IEndB= 60538 NGot= 939524096 MDV= 916435268 LenX= 916435268 LenY= 916421371 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= 6786 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24046879. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 4.62D+02 1.54D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 1.18D+02 2.26D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 6.06D-01 1.17D-01. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 4.48D-04 3.27D-03. 37 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 8.08D-08 3.85D-05. 4 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 7.80D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 1.21D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 259 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.337 -10.485 92.328 4.026 1.961 45.465 308.391 -36.267 202.431 10.748 7.068 69.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT430.800S 2017-07-31T18:05:56.000+02:00 -18.77069 -14.05516 -14.03711 -9.95984 -9.94466 -9.93376 -9.92381 -9.92332 -9.91991 -9.91957 -0.94361 -0.93734 -0.79650 -0.72608 -0.69238 -0.65756 -0.59680 -0.56635 -0.52798 -0.47875 -0.44776 -0.44597 -0.40998 -0.40194 -0.38920 -0.38784 -0.37290 -0.35977 -0.33166 -0.31945 -0.31459 -0.28650 -0.24519 -0.24048 -0.22567 -0.18402 -0.11609 -0.05349 -0.02911 0.03962 0.08315 0.08629 0.09243 0.10143 0.12266 0.14309 0.14927 0.15990 0.16692 0.17342 0.17822 0.20872 0.21633 0.24664 0.25481 0.28006 0.28924 0.29255 0.32488 0.33038 0.33665 0.34341 0.34541 0.36393 0.36944 0.38640 0.39729 0.39951 0.41344 0.41819 0.42640 0.43447 0.46900 0.48062 0.49789 0.51357 0.54602 0.58385 0.59077 0.60921 0.62704 0.64262 0.66032 0.70936 0.72825 0.73239 0.78451 0.83649 0.83957 0.89856 0.90536 0.92765 0.95626 0.98726 1.01780 1.03432 1.06297 1.08725 1.14818 1.19011 1.23913 1.25624 1.33908 1.40961 1.44579 1.59889 22.26472 22.51646 22.56006 22.57573 22.63146 22.69720 22.76332 31.36263 31.51488 41.46296 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.436988 -0.081220 -0.307621 0.367647 -0.340015 -0.397675 -0.433710 0.123316 -0.266057 -0.310247 0.270948 0.238049 0.202139 0.241004 0.277062 0.255093 0.340586 0.257689 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.096402 -0.081220 -0.049932 0.367647 -0.069067 -0.159625 0.009433 0.123316 0.011005 -0.055155 0.00000 -1.34332856e-01 5.73764841e-01 3.05700733e-01 1.54337320e+02 -1.04853792e+01 9.23276957e+01 4.02608116e+00 1.96100750e+00 4.54653729e+01 -11.0197 -8.9924 0.0006 0.0006 0.0008 4.6104 53.1500 79.1385 135.2885 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 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 53.1149 79.1273 135.2878 184.2836 258.6665 306.1515 352.5071 381.4949 410.0854 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