Gaussian 09 GINC-KIMIK2062 CBGUSER 000149137 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 144.08709999999996 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,11,3,4,1,2/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8s9;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3476.inp" -scrdir="/scratch/" chk=000149137.chk nprocshared=4 mem=3GB #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 000149137 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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 11 19 11 6 15 16 7 17 18 6 7 11 8 9 10 12 10 13 14 1.3587 0.981 1.2316 1.4128 1.0116 1.0106 1.4129 1.0107 1.0116 1.3949 1.3948 1.461 1.3949 1.3948 1.3949 1.087 1.3949 1.0871 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 15 7 7 17 6 6 7 3 3 5 4 4 5 6 6 10 7 7 10 8 8 9 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 15 16 16 17 18 18 7 11 11 5 8 8 5 9 9 10 12 12 10 13 13 9 14 14 2 5 5 111.8773 119.7223 120.8116 119.466 120.8071 119.7185 119.4743 120.001 119.993 120.0061 121.0313 118.9668 120.0019 121.0251 118.9736 120.0012 119.9914 120.785 119.2236 119.9978 120.7869 119.2153 120.0067 119.9949 119.9984 122.6122 112.2237 125.164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 16 16 17 17 18 18 7 7 11 11 6 6 11 11 6 6 7 7 3 3 5 5 4 4 5 5 6 6 12 12 7 7 13 13 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 6 6 6 6 7 7 7 7 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 2 5 5 8 5 8 5 9 5 9 3 8 3 8 4 9 4 9 1 2 1 2 10 12 10 12 10 13 10 13 9 14 9 14 8 14 8 14 -0.0335 -179.9701 179.9338 -0.0666 0.0334 -179.967 0.0967 -179.9171 179.9563 -0.0575 179.99 -0.0096 0.0069 -179.9927 -179.995 0.019 -0.0118 -179.9979 89.9328 -90.0019 -90.0504 90.0149 -179.9995 -0.0022 0.0001 179.9974 179.9947 0.0083 -0.019 179.9946 -0.0001 -179.9936 -179.9974 0.0091 0.0096 -179.997 179.9962 -0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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= 3273 LenP2D= 11841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.92D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00879 0.01413 0.01511 0.01583 0.01829 0.01924 0.02016 0.02030 0.02150 0.02154 0.02157 0.02163 0.02226 0.03286 0.04236 0.06156 0.13787 0.15438 0.15986 0.15996 0.16001 0.16008 0.16143 0.16484 0.20721 0.21789 0.23376 0.23566 0.25048 0.27416 0.31210 0.34694 0.35154 0.35241 0.35357 0.40218 0.41267 0.43214 0.43570 0.44542 0.44962 0.45670 0.45743 0.46116 0.46456 0.47070 0.51706 0.52768 0.68065 0.84488 0.96750 RFO step: Lambda=-8.41793325D-07. 1 2 3 0.00143087 0.00000232 0.00000000 0.00000216 0.00000159 0.00000159 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 2.69311 1.87809 2.41000 2.61344 1.92024 1.93033 2.60839 1.94154 1.92093 2.74960 2.75792 2.74728 2.69047 2.68991 2.65808 2.07061 2.65585 2.07000 2.07185 1.86459 2.08216 2.08825 2.11271 2.06984 2.08708 2.12627 2.06855 2.15819 2.05645 2.12922 2.06699 2.08697 2.10743 2.08311 2.09265 2.10107 2.07976 2.10235 2.09416 2.08199 2.10704 2.12297 2.07931 2.08091 2.03195 2.02607 2.22516 0.00070 3.14061 -3.13596 0.00724 -0.00683 3.13636 -0.00032 3.14137 -3.14115 0.00054 -3.13662 0.00336 0.00403 -3.13918 3.14066 -0.00103 -0.00005 3.14145 0.00341 -3.14008 -3.13912 0.00058 3.13688 -0.00372 -0.00315 3.13944 3.13994 -0.00142 -0.00156 3.14026 0.00053 -3.14078 3.14112 -0.00020 0.00186 -3.14001 -3.13997 0.00135 -0.00005 -0.00002 -0.00029 -0.00010 0.00002 0.00002 0.00006 0.00006 0.00002 0.00004 -0.00023 0.00000 -0.00002 -0.00003 -0.00011 -0.00004 -0.00016 -0.00003 -0.00001 0.00006 -0.00002 -0.00002 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00023 -0.00024 0.00025 -0.00017 -0.00007 0.00002 -0.00006 0.00004 0.00003 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00011 0.00021 -0.00010 -0.00003 0.00003 -0.00003 -0.00005 0.00007 0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00006 0.00001 -0.00004 0.00003 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00004 0.00000 0.00001 -0.00017 -0.00016 0.00015 0.00012 0.00005 0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00005 0.00003 0.00006 -0.00013 -0.00011 -0.00014 -0.00012 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00013 -0.00006 -0.00031 -0.00024 0.00001 0.00003 0.00013 0.00017 0.00005 -0.00017 -0.00050 -0.00008 -0.00006 -0.00005 -0.00021 -0.00011 -0.00033 -0.00008 -0.00001 0.00033 0.00001 -0.00011 0.00019 -0.00008 0.00012 -0.00004 0.00019 0.00011 -0.00030 0.00058 -0.00034 -0.00024 0.00024 -0.00026 0.00002 0.00006 0.00010 -0.00017 -0.00011 0.00016 -0.00006 0.00007 -0.00004 -0.00004 -0.00018 0.00033 -0.00015 -0.00132 0.00040 -0.00252 -0.00348 0.00544 0.00449 -0.00030 0.00010 -0.00082 -0.00041 -0.00286 -0.00189 -0.00163 -0.00066 0.00123 0.00083 0.00007 -0.00033 -0.00316 -0.00121 -0.00193 0.00001 0.00238 0.00163 0.00144 0.00070 0.00031 0.00007 0.00071 0.00047 0.00013 -0.00056 0.00089 0.00020 -0.00123 -0.00053 -0.00098 -0.00029 -0.00013 -0.00006 -0.00030 -0.00024 0.00001 0.00004 0.00012 0.00017 0.00005 -0.00016 -0.00048 -0.00009 -0.00005 -0.00005 -0.00021 -0.00011 -0.00033 -0.00008 -0.00001 0.00032 -0.00001 -0.00013 0.00020 -0.00009 0.00011 -0.00003 0.00018 0.00013 -0.00031 0.00058 -0.00035 -0.00023 0.00024 -0.00027 0.00003 0.00007 0.00010 -0.00017 -0.00010 0.00016 -0.00006 0.00007 -0.00003 -0.00003 -0.00019 0.00036 -0.00017 -0.00130 0.00044 -0.00253 -0.00347 0.00527 0.00433 -0.00015 0.00023 -0.00077 -0.00039 -0.00288 -0.00192 -0.00165 -0.00069 0.00126 0.00088 0.00010 -0.00028 -0.00329 -0.00132 -0.00207 -0.00010 0.00236 0.00162 0.00143 0.00070 0.00031 0.00008 0.00068 0.00045 0.00016 -0.00054 0.00091 0.00020 -0.00123 -0.00053 -0.00100 -0.00030 2.69298 1.87803 2.40970 2.61319 1.92026 1.93036 2.60851 1.94171 1.92098 2.74944 2.75744 2.74719 2.69042 2.68987 2.65788 2.07050 2.65552 2.06992 2.07183 1.86491 2.08215 2.08811 2.11291 2.06975 2.08719 2.12625 2.06873 2.15832 2.05614 2.12980 2.06665 2.08674 2.10767 2.08284 2.09267 2.10114 2.07986 2.10218 2.09405 2.08215 2.10698 2.12303 2.07928 2.08087 2.03176 2.02643 2.22500 -0.00061 3.14105 -3.13848 0.00376 -0.00156 3.14069 -0.00046 -3.14158 3.14126 0.00014 -3.13950 0.00143 0.00238 -3.13987 -3.14127 -0.00015 0.00006 3.14117 0.00012 -3.14140 -3.14119 0.00048 3.13923 -0.00210 -0.00172 3.14013 3.14025 -0.00134 -0.00088 3.14072 0.00069 -3.14133 -3.14116 0.00000 0.00063 -3.14054 -3.14097 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000078 0.006938 0.001431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.318570e-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 1 1 2 3 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 11 19 11 6 15 16 7 17 18 6 7 11 8 9 10 12 10 13 14 1.4251 0.9938 1.2753 1.383 1.0161 1.0215 1.3803 1.0274 1.0165 1.455 1.4594 1.4538 1.4237 1.4234 1.4066 1.0957 1.4054 1.0954 1.0964 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 11 6 6 15 7 7 17 6 6 7 3 3 5 4 4 5 6 6 10 7 7 10 8 8 9 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 15 16 16 17 18 18 7 11 11 5 8 8 5 9 9 10 12 12 10 13 13 9 14 14 2 5 5 106.8333 119.2989 119.6477 121.0495 118.5929 119.5806 121.8265 118.5194 123.6549 117.8257 121.9953 118.4301 119.5745 120.7469 119.3533 119.8997 120.3825 119.1617 120.4558 119.9865 119.2891 120.7244 121.637 119.1357 119.2273 116.4221 116.0855 127.4923 -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 = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 19 19 15 15 16 16 17 17 18 18 7 7 11 11 6 6 11 11 6 6 7 7 3 3 5 5 4 4 5 5 6 6 12 12 7 7 13 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 6 6 6 6 7 7 7 7 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 2 5 5 8 5 8 5 9 5 9 3 8 3 8 4 9 4 9 1 2 1 2 10 12 10 12 10 13 10 13 9 14 9 14 8 14 8 0.0399 179.9437 -179.6772 0.4145 -0.3914 179.7003 -0.0181 -180.0125 180.0252 0.0307 -179.715 0.1923 0.231 -179.8617 -180.0535 -0.059 -0.0026 179.9918 0.1953 -179.9132 -179.8584 0.0331 179.7299 -0.213 -0.1807 179.8764 179.9054 -0.0816 -0.0891 179.9239 0.0305 -179.9536 -180.0273 -0.0114 0.1064 -179.9095 -179.9068 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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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 1.13233 0.85937 0.95723 0.86326 1.06511 1.25363 1.14902 0.24733 0.50305 0.33626 1.13251 0.85916 0.97665 0.84683 1.24243 1.00192 1.14344 0.34726 0.36016 0.29035 1.15901 0.83143 0.80800 0.76496 0.97270 0.94892 1.23591 0.21727 0.19980 0.57533 1.15901 0.83143 0.80799 0.76499 0.97266 0.94888 1.23593 0.21729 0.19981 0.57536 1.17401 0.81400 0.74208 0.31766 0.87127 0.92245 0.93190 -0.11761 -0.04197 0.25006 1.17440 0.81393 0.76881 0.32593 0.93532 0.85377 0.78829 -0.13018 -0.08369 0.18015 1.17439 0.81393 0.76880 0.32591 0.93543 0.85371 0.78830 -0.13038 -0.08349 0.18015 1.17422 0.81417 0.74091 0.50784 0.89964 0.92967 0.84474 0.08285 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0.000000 2.604909 4.267694 0.000000 4.268553 2.631465 4.947209 0.000000 2.442658 2.448865 2.482356 2.468788 0.000000 2.887630 3.763179 1.382972 3.775376 1.455023 0.000000 3.772944 2.924585 3.788010 1.380299 1.459428 2.504951 0.000000 4.310290 4.935813 2.411318 4.234916 2.487768 1.423737 2.854873 0.000000 4.937932 4.346344 4.246061 2.420258 2.495441 2.864046 1.423440 2.455109 0.000000 5.133707 5.152200 3.702293 3.702983 2.853764 2.455865 2.449709 1.406596 1.405414 0.000000 1.425133 1.275319 2.993708 2.845448 1.453800 2.564215 2.494840 3.843989 3.802316 4.306212 0.000000 4.963997 5.899593 2.628895 5.330525 3.478277 2.178977 3.950565 1.095719 3.445257 2.177506 4.736254 0.000000 5.906263 5.007616 5.341287 2.647556 3.485662 3.959431 2.179834 3.446983 1.095396 2.179026 4.672987 4.348283 0.000000 6.205607 6.227276 4.573533 4.581306 3.950132 3.443276 3.439303 2.163847 2.163781 1.096373 5.402495 2.495822 2.500441 0.000000 3.543749 5.283691 1.016148 5.824381 3.394671 2.078601 4.582875 2.584104 4.801416 3.985390 4.009385 2.355991 5.877497 4.675813 0.000000 1.827881 3.859658 1.021486 5.088378 2.681664 2.086542 4.124023 3.341177 4.857058 4.534511 2.652197 3.648156 5.940892 5.478119 1.773901 0.000000 3.834638 1.826035 5.058871 1.027420 2.641711 4.082771 2.078032 4.824410 3.345942 4.523250 2.448800 5.907157 3.670742 5.476217 6.016113 4.991176 0.000000 5.285043 3.564777 5.832786 1.016511 3.388201 4.582316 2.079371 4.806159 2.604398 4.002530 3.861880 5.883614 2.389330 4.703311 6.658214 6.050464 1.786168 0.000000 0.993844 2.288402 3.563529 4.692156 3.259867 3.868794 4.451881 5.287856 5.722025 6.046283 1.959350 5.957795 6.626750 7.130434 4.462562 2.699829 4.062427 5.692968 0.000000 1.5189213 1.1560970 0.6564534 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= 125 125 125 125 125 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 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 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 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 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= 3266 LenP2D= 11794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.52D-04 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.581601332803 -530.572353187715 0.009248145087 -530.739660044367 -0.167306856652 -530.548528816879 0.191131227488 -530.820114423408 -0.271585606529 -530.840007918318 -0.019893494909 -530.841114306673 -0.001106388355 -530.841172635551 -0.000058328878 -530.841177591283 -0.000004955732 -530.841145447467 0.000032143816 -530.841145547826 -0.000000100359 -530.841145680300 -0.000000132474 -530.841145722422 -0.000000042121 -530.841145730587 -0.000000008165 -530.841145732028 -0.000000001440 -530.841145732070 -0.000000000043 -530.841145732088 -0.000000000018 -530.841145732 17 5.289608411391e+02 -2.443547787210e+03 7.826077496660e+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= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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. 2.76175400e-01 4.89860481e-04 5.82624350e-01 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 0.002075678 -0.000013190 0.031874269 0.026601334 -0.000055097 -0.028505675 -0.005328471 -0.014031725 0.000733526 -0.005264338 0.014075532 0.000742325 0.001002886 0.000014008 0.003061332 0.011681159 0.034801104 -0.000366421 0.011724211 -0.034847770 -0.000378390 -0.020093119 0.007079857 -0.000085739 -0.020231275 -0.007116496 -0.000069510 -0.001048379 -0.000006998 0.000077125 -0.014410306 0.000097304 -0.004354094 -0.001029339 0.006297993 -0.000000512 -0.001007937 -0.006262554 -0.000001488 -0.006181728 -0.000002971 0.000129410 -0.000347009 0.002461323 -0.000071774 0.003985820 0.002917010 -0.000766989 0.003897913 -0.002929384 -0.000765727 -0.000344659 -0.002481770 -0.000073526 0.014317560 0.000003825 -0.001178140 0.034847770 0.011263719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -530.879542708453 -530.879839689601 -0.000296981148 -530.879821923271 0.000017766330 -530.879844647505 -0.000022724234 -530.879845148129 -0.000000500624 -530.879876686178 -0.000031538049 -530.879876830585 -0.000000144407 -530.879876785790 0.000000044795 -530.879876894312 -0.000000108522 -530.879876902264 -0.000000007952 -530.879876902645 -0.000000000381 -530.879876902677 -0.000000000032 -530.879876902688 -0.000000000011 -530.879876903 13 5.283535648247e+02 -2.431558413617e+03 7.770566763970e+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= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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 -18.807121 -18.754612 -14.001954 -13.998982 -10.028898 -9.958980 -9.957229 -9.915933 -9.905918 -9.888065 -9.887679 -1.006459 -0.921875 -0.845990 -0.833991 -0.744889 -0.691798 -0.649441 -0.595880 -0.556656 -0.537325 -0.490930 -0.482837 -0.466861 -0.447369 -0.411556 -0.405295 -0.392406 -0.391634 -0.379649 -0.341423 -0.338696 -0.323453 -0.311824 -0.303357 -0.269023 -0.247394 -0.230976 -0.195020 -0.161100 -0.068763 -0.005653 0.015312 0.042202 0.073198 0.088621 0.107644 0.124502 0.127850 0.135188 0.158160 0.160941 0.180515 0.195455 0.208442 0.222478 0.232084 0.252516 0.266793 0.270559 0.289115 0.303173 0.308406 0.340875 0.361452 0.368290 0.373041 0.379953 0.383075 0.398468 0.402832 0.409789 0.416148 0.426350 0.427580 0.437873 0.454910 0.476241 0.498907 0.502391 0.538842 0.552897 0.563793 0.617147 0.622545 0.634398 0.656051 0.658399 0.692322 0.705075 0.728606 0.784039 0.792809 0.806950 0.826987 0.856317 0.901392 0.943170 0.969472 0.991357 1.032960 1.042613 1.066412 1.117999 1.138408 1.141185 1.155360 1.190202 1.237151 1.250570 1.378628 1.467223 1.470274 1.605849 1.734539 22.255096 22.510070 22.584906 22.607848 22.666183 22.700593 22.775921 31.501561 31.515302 41.468117 41.555368 29.116453 29.117459 22.045784 22.045729 15.957658 15.957236 15.957123 15.954223 15.956135 15.954798 15.954810 2.481103 2.803829 1.828223 1.931552 1.638580 1.677097 1.722569 1.731843 1.513076 1.663583 1.434066 1.473994 1.565618 1.571696 1.703093 1.775898 1.748917 1.423674 1.577695 2.008589 1.266440 1.448582 1.693604 1.318029 2.321884 1.269055 2.472953 1.614438 1.479695 1.938481 1.633106 1.817253 1.598130 1.359598 1.336047 1.327220 2.103786 1.988907 1.615513 1.446757 1.505181 1.979932 1.650124 1.565344 1.210961 1.681016 1.060610 1.244294 1.395242 1.102700 1.295021 1.644464 1.459487 1.890561 2.284069 1.660809 1.858469 1.455064 2.270299 1.569013 2.487823 1.736588 2.484375 1.597408 2.464413 2.235653 2.277181 2.482274 1.945050 2.284907 1.970838 1.611580 2.409666 2.661920 2.397362 2.692334 3.123173 2.129784 3.027204 2.372444 2.615587 2.763088 2.365132 2.954213 2.983568 2.955778 2.951746 3.031417 2.877104 2.987455 3.083747 2.861863 2.783682 2.841939 2.961568 2.818200 2.874203 2.826593 2.753774 3.106814 3.376864 3.512091 4.854939 5.218743 57.414182 57.401610 57.403630 57.410990 57.393495 57.396098 57.379631 80.070953 80.072184 105.852857 105.841309 5.283535648247D+02 PT2040.300S 2017-07-31T02:10:32.000+02:00 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 -0.366600 -0.200713 -0.713319 -0.713355 0.136159 0.373277 0.373223 -0.468855 -0.468774 -0.189338 -0.063949 0.222615 0.222572 0.223662 0.306717 0.321818 0.321806 0.306705 0.376349 0.00000 -9.95898 -9.95723 -9.91593 -9.90592 -9.88806 -9.88768 -1.00646 -0.92188 -0.84599 -0.83399 -0.74489 -0.69180 -0.64944 -0.59588 -0.55666 -0.53732 -0.49093 -0.48284 -0.46686 -0.44737 -0.41156 -0.40530 -0.39241 -0.39163 -0.37965 -0.34142 -0.33870 -0.32345 -0.31182 -0.30336 -0.26902 -0.24739 -0.23098 -0.19502 -0.16110 -0.06876 -0.00565 0.01531 0.04220 0.07320 0.08862 0.10764 0.12450 0.12785 0.13519 0.15816 0.16094 0.18051 0.19546 0.20844 0.22248 0.23208 0.25252 0.26679 0.27056 0.28911 0.30317 0.30841 0.34088 0.36145 0.36829 0.37304 0.37995 0.38308 0.39847 0.40283 0.40979 0.41615 0.42635 0.42758 0.43787 0.45491 0.47624 0.49891 0.50239 0.53884 0.55290 0.56379 0.61715 0.62254 0.63440 0.65605 0.65840 0.69232 0.70507 0.72861 0.78404 0.79281 0.80695 0.82699 0.85632 0.90139 0.94317 0.96947 0.99136 1.03296 1.04261 1.06641 1.11800 1.13841 1.14119 1.15536 1.19020 1.23715 1.25057 1.37863 1.46722 1.47027 1.60585 1.73454 22.25510 22.51007 22.58491 22.60785 22.66618 22.70059 22.77592 31.50156 31.51530 41.46812 41.55537 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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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 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 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 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0.46832 0.14224 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 -0.506420 -0.336722 -0.689500 -0.693485 -0.018480 0.393938 0.385222 -0.470553 -0.471912 -0.167622 0.175254 0.214322 0.218486 0.217699 0.302254 0.379993 0.376425 0.301654 0.389446 0.00000 -2.04518394e-01 5.05637590e-01 3.47809364e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5198 1.2852 0.0884 1.3892 -57.3804 -48.9532 -69.3211 5.6674 1.2378 2.2844 1.1712 9.5983 -10.7695 5.6674 1.2378 2.2844 10.1435 8.1610 -12.4735 -13.9134 23.5703 -2.0461 6.7251 3.0707 -4.0285 -0.1063 -964.5176 -637.0017 -85.0755 76.8616 -11.8365 10.6965 -6.6075 -35.3893 -39.9835 -326.5330 -218.6958 -179.8253 -2.7542 -9.1830 0.6091 0 -530.8798769 9.342E-9 9.705E-5 0.8707585,7.1361341,-8.0068926,4.2135552,0.9203047,1.6984116 C01 [X(C7H8N2O2)] -0.2045184 0.5056376 0.0347809 @ 0.000112056 -0.000143436 -0.000062682 -0.000158029 0.000250586 -0.000023709 -0.000190110 -0.000003417 0.000225392 -0.000067760 -0.000046320 0.000002871 -0.000190017 -0.000134507 -0.000127415 0.000185888 0.000036756 -0.000036236 0.000168328 0.000275740 0.000050899 -0.000018945 -0.000026274 -0.000035533 -0.000056906 0.000047456 0.000019013 0.000116985 -0.000034809 -0.000007735 0.000054747 -0.000197607 0.000125611 0.000002606 -0.000041468 -0.000023917 0.000000692 0.000027768 0.000029781 0.000005675 -0.000000700 -0.000008917 -0.000031958 0.000006059 -0.000058375 0.000024773 -0.000021322 -0.000081258 0.000057732 0.000001308 -0.000005397 -0.000000484 -0.000030955 0.000013340 -0.000015273 0.000035143 0.000004267 144.08709999999996 AuxInfo=1/0/N:10,8,9,6,7,5,11,3,4,1,2/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8s9;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000149137 EM64L-G09RevD.01 31-Jul-2017 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:10,8,9,6,7,5,11,3,4,1,2/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8s9;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5503.inp" -scrdir="/scratch/" chk=000149137-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 000149137 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| 0.000297 0.000097 0.011933 0.002888 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.953531e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 595.2682781236 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:10,8,9,6,7,5,11,3,4,1,2/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8s9;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.296726 0.000000 2.604909 4.267694 0.000000 4.268554 2.631465 4.947210 0.000000 2.442658 2.448865 2.482356 2.468789 0.000000 2.887630 3.763180 1.382972 3.775377 1.455024 0.000000 3.772944 2.924585 3.788010 1.380298 1.459429 2.504952 0.000000 4.310290 4.935813 2.411318 4.234916 2.487768 1.423737 2.854873 0.000000 4.937932 4.346343 4.246061 2.420258 2.495440 2.864046 1.423440 2.455108 0.000000 5.133707 5.152200 3.702294 3.702983 2.853764 2.455866 2.449710 1.406596 1.405414 0.000000 1.425133 1.275320 2.993708 2.845449 1.453800 2.564215 2.494840 3.843989 3.802315 4.306212 0.000000 4.963997 5.899593 2.628895 5.330525 3.478277 2.178977 3.950565 1.095719 3.445258 2.177506 4.736254 0.000000 5.906263 5.007615 5.341287 2.647556 3.485662 3.959431 2.179835 3.446982 1.095396 2.179025 4.672987 4.348283 0.000000 6.205606 6.227276 4.573533 4.581306 3.950131 3.443276 3.439303 2.163847 2.163781 1.096373 5.402494 2.495823 2.500440 0.000000 3.543749 5.283691 1.016148 5.824381 3.394671 2.078601 4.582876 2.584104 4.801416 3.985390 4.009385 2.355990 5.877496 4.675813 0.000000 1.827881 3.859659 1.021486 5.088378 2.681665 2.086542 4.124023 3.341178 4.857058 4.534512 2.652197 3.648156 5.940892 5.478119 1.773902 0.000000 3.834638 1.826034 5.058871 1.027420 2.641711 4.082772 2.078032 4.824410 3.345942 4.523251 2.448801 5.907158 3.670743 5.476216 6.016113 4.991176 0.000000 5.285044 3.564777 5.832787 1.016511 3.388202 4.582317 2.079371 4.806159 2.604398 4.002530 3.861880 5.883615 2.389331 4.703311 6.658214 6.050464 1.786168 0.000000 0.993844 2.288402 3.563529 4.692156 3.259867 3.868794 4.451881 5.287856 5.722024 6.046283 1.959349 5.957795 6.626750 7.130433 4.462562 2.699828 4.062426 5.692968 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:10,8,9,6,7,5,11,3,4,1,2/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:19OO1NNC3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3s5;s4s5;s6;s7;s8s9;s1s2s5;s8;s9;s10;s3;s3;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;; 1.5189211 1.1560970 0.6564533 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= 3266 LenP2D= 11794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 4.52D-04 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.643158828162 -530.720249587635 -0.077090759472 -530.768211901772 -0.047962314138 -530.326534876640 0.441677025132 -530.844150083618 -0.517615206978 -530.878087733366 -0.033937649748 -530.879715078855 -0.001627345489 -530.879807030071 -0.000091951217 -530.879831596067 -0.000024565996 -530.879833122792 -0.000001526725 -530.879898437018 -0.000065314227 -530.879898424328 0.000000012690 -530.879898583685 -0.000000159357 -530.879898646029 -0.000000062344 -530.879898664063 -0.000000018035 -530.879898664548 -0.000000000485 -530.879898664604 -0.000000000056 -530.879898664622 -0.000000000018 -530.879898664614 0.000000000008 -530.879898665 19 5.283534531157e+02 -2.431558156646e+03 7.770565267420e+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= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33066891. 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= 4.93D+02 1.74D+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= 9.29D+01 1.86D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 4.05D-01 1.08D-01. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 2.29D-04 2.38D-03. 44 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 5.24D-08 2.27D-05. 6 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 2.69D-12 1.75D-07. 1 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 7.34D-16 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 279 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.548 0.625 132.831 0.038 0.008 41.183 262.489 10.247 319.817 0.134 -0.002 58.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.299S 2017-07-31T02:13:01.000+02:00 -18.80712 -18.75462 -14.00196 -13.99898 -10.02891 -9.95898 -9.95723 -9.91594 -9.90592 -9.88806 -9.88768 -1.00646 -0.92188 -0.84599 -0.83399 -0.74489 -0.69180 -0.64944 -0.59588 -0.55666 -0.53733 -0.49093 -0.48284 -0.46686 -0.44737 -0.41156 -0.40530 -0.39241 -0.39164 -0.37965 -0.34142 -0.33870 -0.32345 -0.31182 -0.30336 -0.26903 -0.24739 -0.23098 -0.19502 -0.16110 -0.06876 -0.00566 0.01531 0.04220 0.07320 0.08862 0.10764 0.12449 0.12785 0.13518 0.15816 0.16093 0.18051 0.19545 0.20843 0.22249 0.23206 0.25250 0.26676 0.27056 0.28908 0.30317 0.30838 0.34090 0.36141 0.36827 0.37303 0.37996 0.38305 0.39845 0.40277 0.40978 0.41614 0.42634 0.42755 0.43787 0.45490 0.47622 0.49889 0.50240 0.53883 0.55289 0.56383 0.61714 0.62254 0.63438 0.65604 0.65840 0.69232 0.70507 0.72860 0.78404 0.79281 0.80690 0.82700 0.85631 0.90139 0.94316 0.96946 0.99137 1.03297 1.04262 1.06643 1.11801 1.13838 1.14116 1.15535 1.19018 1.23714 1.25059 1.37863 1.46719 1.47024 1.60584 1.73453 22.25509 22.51007 22.58490 22.60785 22.66618 22.70059 22.77592 31.50156 31.51530 41.46811 41.55536 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 -0.506406 -0.336700 -0.689443 -0.693455 -0.018419 0.393887 0.385285 -0.470549 -0.472015 -0.167706 0.175207 0.214315 0.218502 0.217726 0.302248 0.379991 0.376424 0.301651 0.389456 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 -0.116950 -0.336700 -0.007204 -0.015380 -0.018419 0.393887 0.385285 -0.256234 -0.253513 0.050021 0.175207 0.00000 -1.87541579e-01 -5.13352205e-01 -3.72794829e-03 1.31547703e+02 6.25169383e-01 1.32830844e+02 3.80239215e-02 8.06157414e-03 4.11830892e+01 -6.8892 -4.7681 -0.0011 -0.0007 -0.0003 12.2720 90.7003 112.1071 203.8931 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 90.6997 112.1035 203.8923 253.7908 298.0950 371.8395 383.7544 412.0413 450.6160 468.0940 477.4285 523.1036 532.8994 559.2519 562.1380 616.7126 662.2632 670.5480 678.7103 725.4555 773.2490 791.2745 795.3448 826.7352 960.8201 978.2693 1003.1621 1034.3975 1127.3187 1146.9288 1165.1236 1187.3809 1276.1821 1327.5724 1382.5536 1396.4569 1474.9566 1483.1950 1550.5933 1600.0936 1615.0479 1621.8661 1637.8028 3121.6236 3136.2843 3156.0781 3391.5443 3478.6555 3535.1876 3648.0796 3666.1535 7.0261 7.2007 3.9696 3.8281 6.3874 5.2445 4.5853 5.0162 1.1354 2.5021 1.2419 4.7204 4.0819 1.2459 5.4708 2.9834 4.1788 1.1680 3.2205 1.4068 1.3199 6.2830 4.0078 1.5390 1.3288 5.2183 2.4173 1.9098 1.3055 1.8116 1.6883 1.2486 3.0161 1.7403 3.5420 5.6995 2.7819 3.7195 2.9124 3.5648 2.9859 1.4672 2.1398 1.0852 1.0914 1.0997 1.0571 1.0501 1.0641 1.0937 1.1000 0.0341 0.0533 0.0972 0.1453 0.3344 0.4272 0.3979 0.5018 0.1358 0.3230 0.1668 0.7610 0.6830 0.2296 1.0186 0.6686 1.0798 0.3094 0.8741 0.4362 0.4650 2.3178 1.4937 0.6198 0.7228 2.9424 1.4333 1.2040 0.9775 1.4040 1.3504 1.0372 2.8942 1.8071 3.9890 6.5485 3.5658 4.8210 4.1258 5.3775 4.5888 2.2739 3.3819 6.2305 6.3253 6.4539 7.1640 7.4866 7.8350 8.5762 8.7109 0.7408 0.0856 0.0029 45.9236 1.0006 7.1028 11.3689 4.7485 79.7766 21.7120 85.8506 1.9722 6.5054 125.9567 25.1471 8.6285 15.9510 257.6647 37.5852 65.7560 36.8611 1.9877 111.8434 0.0008 1.5260 213.9828 20.1869 18.0409 1.0897 46.0793 137.6549 19.0203 5.9869 37.8224 9.0693 67.5223 48.1231 106.9470 197.9326 221.4292 250.7289 335.8628 258.1764 4.3146 28.1031 24.3879 116.7567 134.3420 50.8803 49.6060 57.1816 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.46 0.00 0.00 -0.23 0.00 0.00 -0.32 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.16 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.23 0.00 0.00 0.28 0.00 0.00 -0.35 0.00 0.00 -0.17 0.00 0.00 -0.23 0.00 0.00 0.01 0.00 0.00 0.48 0.00 0.00 -0.10 0.00 0.00 0.41 0.00 0.00 -0.21 0.00 0.00 -0.36 0.00 0.00 -0.07 0.00 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