Gaussian 09 GINC-KIMIK2072 CBGUSER 000147358 EM64L-G09RevD.01 20-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 148.07580000000002 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/CRV:1.3,2.3,5.3,6.3,8.2,11.1/rA:19OOO1NN2CCC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s4s5s6;s2s3s7;s4;s5s10;s6;s6;s7;s4;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17601.inp" -scrdir="/scratch/" chk=000147358.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 000147358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 2 3 4 4 4 5 5 6 6 6 6 7 7 10 10 11 7 18 9 19 9 8 10 15 8 11 7 8 12 13 9 14 11 16 17 1.422 0.9727 1.3573 0.981 1.2227 1.3484 1.3664 1.0119 1.2928 1.3725 1.5311 1.5113 1.0977 1.0969 1.5133 1.096 1.3751 1.0804 1.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 8 8 10 8 7 7 7 8 8 12 1 1 1 6 6 9 4 4 5 2 2 3 4 4 11 5 5 10 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 10 15 15 11 8 12 13 12 13 13 6 9 14 9 14 14 5 6 6 3 7 7 11 16 16 10 17 17 107.51 111.897 106.1132 127.51 126.3767 103.4493 111.7873 110.1508 111.5007 108.1261 108.3744 106.709 108.8624 107.5003 108.2642 110.9604 112.446 108.6522 114.4409 120.0399 125.5191 123.5793 110.7946 125.6114 104.8351 122.1877 132.9771 111.1614 121.2973 127.5413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 18 18 18 19 19 10 10 15 15 8 8 15 15 11 11 8 8 8 8 8 12 12 12 13 13 13 7 7 12 12 13 13 1 1 6 6 14 14 4 4 16 16 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 7 7 7 9 9 8 8 8 8 10 10 10 10 8 8 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 6 9 14 3 7 5 6 5 6 11 16 11 16 4 6 10 17 1 9 14 1 9 14 1 9 14 4 5 4 5 4 5 2 3 2 3 2 3 5 17 5 17 -173.8764 65.8525 -51.3536 -0.4544 -179.1278 -0.0161 -179.9977 179.8876 -0.094 -0.0044 179.9811 -179.9095 0.0759 0.0287 -179.9908 -0.031 179.9986 79.679 -162.2107 -40.2857 -40.5571 77.5531 -160.5219 -158.8328 -40.7225 81.2025 89.9772 -90.0022 -148.6091 31.4115 -33.2994 146.7211 -178.164 3.1954 62.9026 -115.738 -61.2112 120.1481 0.0221 179.9903 -179.961 0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 114 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= 3194 LenP2D= 11428. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.95D-03 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 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00304 0.00858 0.00907 0.01544 0.02114 0.02214 0.02251 0.02605 0.03840 0.04363 0.04866 0.05314 0.05846 0.06237 0.07319 0.07879 0.08954 0.11328 0.13665 0.15116 0.15935 0.16038 0.16721 0.18384 0.19090 0.22113 0.22794 0.23697 0.25190 0.28287 0.29741 0.32701 0.33238 0.33959 0.34161 0.34399 0.35971 0.36108 0.41973 0.42883 0.45759 0.46321 0.49580 0.51323 0.53002 0.53836 0.55939 0.60816 0.66776 1.02618 RFO step: Lambda=-5.53143051D-07. 1 2 3 0.00213927 0.00000558 0.00000000 0.00000407 0.00000112 0.00000112 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 A29 A30 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 2.77327 1.88366 2.61301 1.88133 2.37073 2.63011 2.64010 1.93663 2.55677 2.65693 2.93584 2.84023 2.09427 2.08364 2.88480 2.08972 2.64305 2.05285 2.05478 1.88526 1.93034 1.88269 2.13857 2.26000 1.83877 1.95141 1.89381 1.91574 1.93753 1.88066 1.88355 1.92856 1.89250 1.88564 1.95049 1.90675 1.89853 1.93597 2.14824 2.19852 2.16212 1.96612 2.15490 1.83846 2.14054 2.30418 1.92885 2.11332 2.24100 2.00177 -0.14148 -2.19635 -0.00208 -3.13393 -0.00605 -3.11706 -3.08678 0.08540 0.00796 -3.13189 3.08305 -0.05680 0.00143 3.11137 0.00377 -3.14158 1.05074 -3.12339 -1.02153 -1.09192 1.01713 3.11899 3.13679 -1.03734 1.06452 -0.74830 2.42858 1.36927 -1.73703 -2.85489 0.32199 -3.03474 0.11655 1.11854 -2.01335 -0.98811 2.16318 -0.00733 3.13837 3.13229 -0.00520 0.00026 0.00004 -0.00011 0.00001 0.00012 0.00019 -0.00017 0.00000 0.00001 -0.00004 -0.00011 0.00000 0.00005 0.00000 0.00001 0.00002 0.00006 0.00000 0.00000 -0.00002 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00008 0.00001 0.00000 -0.00004 -0.00004 -0.00002 0.00001 -0.00005 0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00006 0.00006 0.00001 0.00001 -0.00002 0.00006 0.00001 -0.00007 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00003 0.00003 0.00007 -0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00003 0.00005 -0.00003 -0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00002 -0.00003 -0.00001 0.00000 -0.00004 -0.00004 0.00022 -0.00018 -0.00010 0.00000 0.00009 0.00031 -0.00040 -0.00023 -0.00009 0.00002 -0.00094 0.00007 0.00011 -0.00003 0.00039 -0.00006 -0.00003 0.00005 -0.00002 -0.00047 0.00009 0.00006 0.00000 0.00009 -0.00008 0.00016 0.00038 0.00028 -0.00031 -0.00007 -0.00047 -0.00005 0.00001 -0.00009 0.00034 -0.00024 0.00002 -0.00007 -0.00011 0.00013 0.00007 0.00005 -0.00011 0.00000 0.00018 -0.00018 0.00009 0.00027 -0.00036 0.00501 0.00461 0.00463 0.00056 -0.00062 0.00018 0.00166 -0.00202 -0.00055 -0.00039 0.00103 0.00201 0.00344 0.00011 -0.00143 -0.00036 0.00000 0.00053 0.00074 0.00082 0.00055 0.00076 0.00084 0.00073 0.00094 0.00102 0.00252 0.00423 0.00291 0.00462 0.00212 0.00383 -0.00248 -0.00366 -0.00265 -0.00382 -0.00257 -0.00374 0.00047 0.00007 -0.00114 -0.00154 0.00052 0.00017 -0.00017 0.00003 0.00002 0.00019 -0.00011 0.00019 0.00006 -0.00009 -0.00009 0.00005 0.00006 0.00004 -0.00011 0.00020 0.00014 -0.00004 0.00002 0.00054 0.00000 -0.00022 0.00007 0.00028 0.00008 0.00043 0.00014 0.00002 -0.00020 -0.00012 -0.00031 -0.00014 -0.00046 0.00033 0.00052 0.00025 -0.00051 0.00006 -0.00029 0.00023 0.00000 0.00010 -0.00010 0.00026 0.00007 -0.00034 -0.00018 0.00003 0.00015 0.00230 0.00205 0.00272 0.00007 -0.00061 0.00028 0.00042 -0.00171 -0.00156 -0.00029 0.00109 0.00186 0.00324 -0.00014 -0.00029 -0.00006 -0.00014 -0.00029 -0.00062 -0.00076 -0.00042 -0.00075 -0.00089 -0.00015 -0.00047 -0.00061 0.00038 0.00055 0.00072 0.00089 0.00017 0.00034 0.00011 -0.00056 0.00027 -0.00040 -0.00003 -0.00070 0.00022 0.00031 -0.00134 -0.00126 0.00074 -0.00001 -0.00027 0.00003 0.00011 0.00050 -0.00051 -0.00004 -0.00002 -0.00008 -0.00103 0.00012 0.00017 0.00001 0.00028 0.00015 0.00011 0.00002 0.00000 0.00008 0.00009 -0.00016 0.00006 0.00036 0.00000 0.00060 0.00052 0.00030 -0.00050 -0.00019 -0.00078 -0.00019 -0.00045 0.00024 0.00086 0.00000 -0.00049 -0.00001 -0.00040 0.00036 0.00007 0.00015 -0.00021 0.00026 0.00025 -0.00052 -0.00009 0.00030 -0.00021 0.00731 0.00666 0.00735 0.00062 -0.00123 0.00046 0.00208 -0.00373 -0.00211 -0.00069 0.00212 0.00388 0.00668 -0.00003 -0.00172 -0.00042 -0.00013 0.00024 0.00012 0.00006 0.00012 0.00000 -0.00006 0.00059 0.00046 0.00041 0.00290 0.00478 0.00363 0.00551 0.00228 0.00417 -0.00237 -0.00421 -0.00238 -0.00422 -0.00260 -0.00444 0.00069 0.00037 -0.00248 -0.00280 2.77401 1.88365 2.61274 1.88136 2.37084 2.63061 2.63960 1.93659 2.55674 2.65685 2.93481 2.84035 2.09445 2.08365 2.88508 2.08986 2.64315 2.05287 2.05478 1.88533 1.93043 1.88253 2.13863 2.26036 1.83877 1.95201 1.89433 1.91604 1.93703 1.88047 1.88277 1.92837 1.89206 1.88588 1.95135 1.90675 1.89804 1.93596 2.14784 2.19888 2.16220 1.96627 2.15469 1.83873 2.14079 2.30366 1.92877 2.11362 2.24079 2.00908 -0.13482 -2.18900 -0.00146 -3.13516 -0.00559 -3.11498 -3.09050 0.08329 0.00728 -3.12977 3.08693 -0.05012 0.00140 3.10964 0.00334 3.14147 1.05099 -3.12327 -1.02147 -1.09180 1.01713 3.11893 3.13738 -1.03688 1.06492 -0.74540 2.43337 1.37290 -1.73152 -2.85261 0.32616 -3.03711 0.11233 1.11616 -2.01757 -0.99071 2.15873 -0.00664 3.13874 3.12981 -0.00800 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000257 0.000052 0.008178 0.002138 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.256301e-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 2 3 4 4 4 5 5 6 6 6 6 7 7 10 10 11 7 18 9 19 9 8 10 15 8 11 7 8 12 13 9 14 11 16 17 1.4675 0.9968 1.3827 0.9956 1.2545 1.3918 1.3971 1.0248 1.353 1.406 1.5536 1.503 1.1082 1.1026 1.5266 1.1058 1.3986 1.0863 1.0873 -DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 A28 A29 A30 7 9 8 8 10 8 7 7 7 8 8 12 1 1 1 6 6 9 4 4 5 2 2 3 4 4 11 5 5 10 1 2 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 10 15 15 11 8 12 13 12 13 13 6 9 14 9 14 14 5 6 6 3 7 7 11 16 16 10 17 17 108.0173 110.6002 107.87 122.531 129.4885 105.3535 111.8076 108.5071 109.7635 111.0124 107.7537 107.9194 110.4985 108.4324 108.0393 111.7551 109.2485 108.7776 110.923 123.085 125.9661 123.8805 112.6505 123.4664 105.3362 122.6437 132.02 110.5152 121.0845 128.3999 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D36 D37 D38 D39 D40 D41 18 18 18 19 19 10 10 15 15 8 8 15 15 11 11 8 8 8 8 8 12 12 12 13 13 13 7 7 12 12 13 13 1 1 6 6 14 14 4 4 16 1 1 1 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 7 7 7 9 9 8 8 8 8 10 10 10 10 8 8 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 6 9 14 3 7 5 6 5 6 11 16 11 16 4 6 10 17 1 9 14 1 9 14 1 9 14 4 5 4 5 4 5 2 3 2 3 2 3 5 17 5 114.6929 -8.1061 -125.8414 -0.1193 -179.561 -0.3467 -178.5946 -176.8592 4.8928 0.4563 -179.4439 176.6459 -3.2542 0.082 178.2682 0.2158 180.0006 60.2032 -178.9571 -58.5294 -62.5624 58.2772 178.7049 179.7249 -59.4355 60.9922 -42.8745 139.1476 78.4534 -99.5245 -163.5733 18.4488 -173.878 6.6776 64.0877 -115.3567 -56.6148 123.9408 -0.4199 179.8152 179.4669 -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|-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 0 148.07580000000002 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/CRV:1.3,2.3,5.3,6.3,8.2,11.1/rA:19OOO1NN2CCC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s4s5s6;s2s3s7;s4;s5s10;s6;s6;s7;s4;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.571987 0.000000 2.678233 2.274476 0.000000 4.154216 4.471080 5.629757 0.000000 3.397729 5.289853 5.572686 2.220773 0.000000 2.402935 2.909931 3.457750 2.478412 2.495149 0.000000 1.421996 2.364476 2.437175 3.312157 3.337895 1.531095 0.000000 3.100827 4.150669 4.817885 1.348354 1.292791 1.511349 2.519163 0.000000 2.367748 1.357330 1.222719 4.500238 4.749786 2.508364 1.513268 3.831168 0.000000 4.965020 5.804744 6.803752 1.366353 2.266533 3.611196 4.401832 2.169701 5.726148 0.000000 4.557903 6.182643 6.740380 2.172546 1.372465 3.574823 4.375076 2.092923 5.814154 1.375103 0.000000 2.525386 3.509426 3.545307 3.304481 2.665007 1.097683 2.169586 2.126343 2.904550 4.258867 3.929704 0.000000 3.337541 2.517072 3.683906 2.612753 3.290110 1.096874 2.185965 2.128954 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3.228772 3.126217 3.799621 3.078811 0.000000 4.676821 7.385789 7.271598 2.183861 3.371568 4.673250 5.116533 3.289906 6.618628 1.086321 2.273850 5.087466 5.396459 5.095465 2.638116 0.000000 5.929999 7.339808 8.010592 3.287641 2.176635 4.644807 5.658471 3.226104 7.049628 2.242272 1.087342 5.165906 4.825691 5.542949 4.274201 2.801577 0.000000 0.996789 3.692025 2.111425 3.666325 5.173299 3.090405 2.013011 3.824175 2.319220 5.032787 5.768752 3.080106 3.979704 2.767409 2.910816 5.543749 6.855412 0.000000 4.392050 0.995559 2.434851 6.193002 6.172713 3.900436 3.296305 5.322404 1.967693 7.435089 7.399038 4.074600 3.585467 3.584111 6.055886 8.333900 8.305339 4.223033 0.000000 2.9668719 0.5636009 0.4891168 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= 3189 LenP2D= 11377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.24D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -567.643041472350 -567.716294617948 -0.073253145598 -567.796903690093 -0.080609072145 -567.242595206485 0.554308483609 -567.834616558419 -0.592021351934 -567.886308502886 -0.051691944468 -567.890965836247 -0.004657333361 -567.891196747895 -0.000230911648 -567.891201039964 -0.000004292069 -567.891205508192 -0.000004468228 -567.891238566954 -0.000033058762 -567.891238624739 -0.000000057785 -567.891238623884 0.000000000855 -567.891238642578 -0.000000018695 -567.891238644643 -0.000000002065 -567.891238644808 -0.000000000165 -567.891238644817 -0.000000000009 -567.891238644833 -0.000000000017 -567.891238645 18 5.663977492081e+02 -2.546522431548e+03 8.041670064350e+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. 1.44685460e-01 2.34829440e+00 8.52566653e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015059234 -0.019511455 -0.008951000 -0.008846288 0.030955479 0.001424067 0.033129108 -0.020991187 -0.002542192 -0.000511820 0.028777969 0.009753699 -0.019639892 -0.041009686 -0.008463441 -0.017055705 0.001589402 -0.001546833 0.004946317 -0.000224195 -0.002338480 0.091394676 0.014073996 -0.025604694 -0.017496454 0.001846872 0.000427206 -0.030564894 0.014249701 0.014808871 -0.038862412 -0.018178915 0.006904181 0.003583962 -0.005232443 0.000838227 0.005004201 0.004992013 0.001072914 -0.004884034 0.013676639 0.004756338 0.003222653 0.004103850 -0.000239757 -0.004480133 0.000499516 0.001364155 -0.004612868 -0.002707417 0.000455844 0.009708261 -0.010542261 0.010275790 0.011024556 0.003632121 -0.002394892 0.091394676 0.018860501 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -567.925892672678 -567.925941710948 -0.000049038269 -567.925941809758 -0.000000098811 -567.925942235177 -0.000000425418 -567.925942323736 -0.000000088559 -567.925942331113 -0.000000007377 -567.925942331682 -0.000000000569 -567.925942331806 -0.000000000124 -567.925942331803 0.000000000003 -567.925942332 9 5.654466581236e+02 -2.530532850729e+03 7.966085814077e+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. (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 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 -18.847768 -18.805811 -18.788083 -14.040345 -13.976185 -10.071524 -9.995677 -9.953099 -9.926524 -9.925550 -9.906378 -1.056520 -0.981197 -0.953986 -0.923981 -0.786869 -0.742856 -0.682047 -0.626330 -0.578048 -0.544065 -0.527284 -0.510708 -0.478461 -0.468674 -0.442317 -0.428146 -0.400261 -0.386903 -0.384634 -0.373220 -0.365401 -0.353884 -0.341609 -0.319549 -0.311446 -0.274881 -0.251691 -0.239608 -0.206602 -0.194447 -0.085812 -0.009489 0.005545 0.023635 0.034026 0.093465 0.100086 0.101260 0.117131 0.130570 0.141954 0.146169 0.149571 0.164733 0.172719 0.187823 0.199460 0.221576 0.221863 0.251414 0.272425 0.291604 0.298553 0.316500 0.320454 0.331712 0.342548 0.363165 0.364363 0.372029 0.380331 0.395366 0.409374 0.421283 0.437622 0.448240 0.460174 0.487248 0.524341 0.547388 0.565147 0.578994 0.604460 0.613813 0.626921 0.650980 0.658579 0.682217 0.733188 0.751886 0.768783 0.806522 0.821335 0.832344 0.844277 0.878223 0.881699 0.913242 0.922979 0.966648 0.979947 0.999030 1.051016 1.120958 1.146258 1.196225 1.201807 1.307182 1.338542 1.357348 1.482925 1.557017 1.630656 1.666561 22.333732 22.431951 22.485974 22.551215 22.636000 22.650459 31.448324 31.563184 41.418039 41.463559 41.498142 29.115857 29.117326 29.118619 22.044544 22.047513 15.956475 15.958961 15.955625 15.955923 15.956514 15.955960 2.507302 2.721408 2.642179 1.826992 2.103081 1.618607 1.737378 1.794235 1.843369 1.576781 1.627858 1.587631 1.421285 1.799353 1.961833 1.631428 1.523362 1.519653 1.519706 1.978654 1.470350 1.550149 1.390084 2.305331 2.402987 2.405006 2.239383 1.613630 1.906867 1.314129 2.341793 1.794129 1.627867 1.717979 1.842177 1.543838 1.351099 1.784454 1.677452 1.772257 1.745699 1.588097 1.343803 1.403674 1.615192 1.699815 1.640078 1.531734 1.424466 2.158884 1.417816 1.388359 1.521128 1.957439 1.547234 1.497717 1.736757 1.741764 1.653197 1.786016 2.021669 1.656532 2.182299 1.869704 2.657243 3.004921 2.421261 2.932856 2.525885 2.390055 2.306391 2.468377 2.790148 2.366645 2.384912 2.164762 2.232301 2.486732 2.845527 2.640963 2.658375 2.794997 2.614451 2.732134 2.808014 2.818829 2.895819 2.647629 2.699180 2.953751 2.933758 2.656453 2.791058 2.760161 2.783397 2.817225 2.900711 3.539638 2.853585 3.025402 4.202700 4.685640 4.938618 5.060461 57.408882 57.400240 57.408883 57.391699 57.392813 57.382084 80.074082 80.070832 105.855314 105.848607 105.843954 5.654466581236D+02 PT1950.400S 2017-07-20T03:56:42.000+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 O N N C C C C C C H H H H H H H H -0.399078 -0.408305 -0.197493 -0.340197 -0.002680 -0.525647 -0.123636 0.157336 0.122633 -0.252852 -0.344737 0.274677 0.229035 0.238209 0.315430 0.261119 0.257802 0.351867 0.386516 0.00000 -10.07152 -9.99568 -9.95310 -9.92652 -9.92555 -9.90638 -1.05652 -0.98120 -0.95399 -0.92398 -0.78687 -0.74286 -0.68205 -0.62633 -0.57805 -0.54406 -0.52728 -0.51071 -0.47846 -0.46867 -0.44232 -0.42815 -0.40026 -0.38690 -0.38463 -0.37322 -0.36540 -0.35388 -0.34161 -0.31955 -0.31145 -0.27488 -0.25169 -0.23961 -0.20660 -0.19445 -0.08581 -0.00949 0.00554 0.02364 0.03403 0.09347 0.10009 0.10126 0.11713 0.13057 0.14195 0.14617 0.14957 0.16473 0.17272 0.18782 0.19946 0.22158 0.22186 0.25141 0.27242 0.29160 0.29855 0.31650 0.32045 0.33171 0.34255 0.36316 0.36436 0.37203 0.38033 0.39537 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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 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 O 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 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 1.13230 0.85957 0.93731 0.91884 1.15033 1.22176 1.07993 0.41493 0.42706 0.35582 1.13235 0.85938 0.95526 0.88339 1.09480 1.21963 1.13587 0.29934 0.45319 0.35884 1.13255 0.85915 0.97748 0.85708 1.19173 1.04901 1.13036 0.33994 0.33930 0.36561 1.15921 0.83107 0.84024 0.71382 0.99582 1.10076 1.01397 0.12059 0.42841 0.17809 1.15985 0.83028 0.89192 0.75962 0.89834 0.88383 1.11630 -0.05183 0.29551 0.31428 1.17423 0.81420 0.72605 0.64730 0.85911 0.93024 0.90472 0.07713 0.18350 0.13529 1.17442 0.81408 0.74619 0.56002 0.86802 0.92156 0.76869 0.06083 0.18389 0.03404 1.17436 0.81421 0.76926 0.29908 0.90910 0.84854 0.80129 -0.09696 0.21819 0.08295 1.17467 0.81391 0.81254 0.23392 0.92264 0.74259 0.76359 0.12357 0.14044 0.11875 1.17437 0.81428 0.75851 0.42890 0.79956 0.85065 0.94870 0.03926 0.25344 0.15128 1.17439 0.81426 0.76244 0.47398 0.89849 0.82984 0.87015 0.13358 0.25443 0.11310 0.50796 0.25914 0.50429 0.23347 0.50847 0.22202 0.47436 0.16946 0.51130 0.23062 0.51445 0.23384 0.46752 0.15284 0.46897 0.13538 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.497855 -0.392050 -0.242220 -0.381990 -0.098084 -0.451756 -0.131730 0.179983 0.153396 -0.218946 -0.324664 0.232899 0.262248 0.269510 0.356187 0.258083 0.251705 0.379634 0.395650 0.00000 1.06997932e+00 -3.14078816e-02 5.55150660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7196 -0.0798 1.4111 3.0649 -57.1297 -64.8586 -66.0848 4.9651 -12.9122 -0.2874 5.5613 -2.1676 -3.3937 4.9651 -12.9122 -0.2874 18.0285 -34.6932 9.8687 13.7900 11.4953 -17.0899 13.5190 -18.4268 1.6995 -1.4594 -1923.3753 -154.8792 -405.1693 47.0203 -204.4764 -43.7244 47.5260 -76.1461 31.6324 -402.9127 -395.8185 -92.4287 -9.7259 -10.3125 -8.8589 0 -567.9259423 8.66E-9 1.092E-4 4.1346906,-1.6115511,-2.5231396,3.6914199,-9.5998754,-0.2136566 C01 [X(C6H8N2O3)] 1.0699793 -0.0314079 0.5551507 @ -0.000044783 -0.000146194 0.000202796 -0.000035611 -0.000017886 0.000121683 0.000075911 -0.000025681 0.000099585 -0.000172764 0.000112384 0.000241299 -0.000055884 0.000030056 0.000027516 0.000059135 0.000108654 0.000260225 -0.000035786 0.000110780 -0.000317944 0.000026915 0.000082378 -0.000280377 -0.000042388 0.000008394 -0.000226926 0.000235297 -0.000219703 0.000003054 -0.000004961 0.000022683 -0.000063194 -0.000010456 -0.000043508 -0.000058359 -0.000008566 -0.000029022 -0.000021771 0.000002164 0.000019795 0.000002920 -0.000020184 -0.000090516 -0.000009715 -0.000018206 0.000108959 0.000010351 -0.000007810 -0.000024994 0.000006827 0.000045791 -0.000010356 0.000007061 0.000012186 0.000003779 -0.000005031 148.07580000000002 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/CRV:1.3,2.3,5.3,6.3,8.2,11.1/rA:19OOO1NN2CCC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s4s5s6;s2s3s7;s4;s5s10;s6;s6;s7;s4;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000147358 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/CRV:1.3,2.3,5.3,6.3,8.2,11.1/rA:19OOO1NN2CCC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s4s5s6;s2s3s7;s4;s5s10;s6;s6;s7;s4;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18682.inp" -scrdir="/scratch/" chk=000147358-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 000147358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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| 0.000283 0.000108 0.009212 0.002348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.446952e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.5516659947 126 296 126 41 41 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 0 148.07580000000002 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/CRV:1.3,2.3,5.3,6.3,8.2,11.1/rA:19OOO1NN2CCC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s4s5s6;s2s3s7;s4;s5s10;s6;s6;s7;s4;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.669588 0.000000 2.708240 2.328067 0.000000 2.764457 5.265187 5.178724 0.000000 4.308888 5.226789 6.008306 2.261106 0.000000 2.482765 3.007302 3.504035 2.545561 2.545216 0.000000 1.467551 2.422441 2.452850 3.006660 3.732733 1.553581 0.000000 2.970766 4.377948 4.794674 1.391796 1.352983 1.502987 2.531295 0.000000 2.429164 1.382744 1.254533 4.480979 4.999654 2.549921 1.526572 3.883828 0.000000 4.123237 6.477149 6.565048 1.397083 2.304628 3.698169 4.316362 2.254392 5.811379 0.000000 4.847848 6.431375 6.962896 2.222980 1.405986 3.662861 4.624738 2.194243 6.040399 1.398640 0.000000 2.741460 3.353765 3.418559 3.003907 3.147585 1.108242 2.175971 2.163721 2.766666 4.168555 4.199793 0.000000 3.431376 2.704351 3.907290 3.400933 2.656543 1.102617 2.188113 2.117874 2.793196 4.353206 3.986583 1.787711 0.000000 2.093242 2.662076 3.168943 3.194820 3.769134 2.183851 1.105830 2.765687 2.154086 4.325732 4.576227 3.088807 2.522814 0.000000 2.069015 5.187756 4.686090 1.024819 3.226457 2.792900 2.785812 2.126357 4.189061 2.196149 3.228772 3.126217 3.799621 3.078811 0.000000 4.676822 7.385789 7.271598 2.183861 3.371568 4.673250 5.116533 3.289907 6.618627 1.086321 2.273850 5.087466 5.396459 5.095465 2.638116 0.000000 5.930000 7.339809 8.010592 3.287641 2.176635 4.644807 5.658472 3.226105 7.049629 2.242272 1.087342 5.165906 4.825691 5.542950 4.274201 2.801577 0.000000 0.996788 3.692026 2.111425 3.666325 5.173298 3.090405 2.013011 3.824175 2.319220 5.032786 5.768752 3.080106 3.979703 2.767409 2.910816 5.543749 6.855412 0.000000 4.392050 0.995559 2.434850 6.193002 6.172713 3.900436 3.296304 5.322403 1.967693 7.435089 7.399038 4.074599 3.585467 3.584111 6.055886 8.333900 8.305340 4.223033 0.000000 C6H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:10,11,6,7,8,9,4,5,1,2,3/CRV:1.3,2.3,5.3,6.3,8.2,11.1/rA:19OOO1NN2CCC3C3C3C3HHHHHHHH/rB:;;;;;s1s6;s4s5s6;s2s3s7;s4;s5s10;s6;s6;s7;s4;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.9668716 0.5636009 0.4891168 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= 3189 LenP2D= 11377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.24D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -567.708302239067 -567.774366492137 -0.066064253070 -567.837239105704 -0.062872613567 -567.333477157208 0.503761948496 -567.876358392631 -0.542881235423 -567.921358665053 -0.045000272422 -567.925581905661 -0.004223240608 -567.925814513877 -0.000232608216 -567.925820099523 -0.000005585646 -567.925824783428 -0.000004683905 -567.925894622122 -0.000069838695 -567.925894688463 -0.000000066341 -567.925894688333 0.000000000130 -567.925894706569 -0.000000018236 -567.925894707898 -0.000000001329 -567.925894707934 -0.000000000036 -567.925894707952 -0.000000000018 -567.925894707953 -0.000000000001 -567.925894708 18 5.654469042974e+02 -2.530533305741e+03 7.966088407409e+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=33055994. 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= 5.81D-15 1.67D-09 XBig12= 1.44D+02 5.90D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 6.04D+01 1.59D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 2.03D-01 5.51D-02. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 9.43D-05 9.37D-04. 43 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 1.08D-08 1.39D-05. 5 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 1.05D-12 1.27D-07. InvSVY: IOpt=1 It= 1 EMax= 5.81D-15 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.240 -1.090 85.899 7.584 1.337 48.872 177.490 7.890 182.991 20.132 8.233 79.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT482S 2017-07-20T03:58:49.000+02:00 -18.84776 -18.80581 -18.78807 -14.04035 -13.97618 -10.07151 -9.99567 -9.95309 -9.92652 -9.92555 -9.90637 -1.05651 -0.98119 -0.95398 -0.92398 -0.78687 -0.74285 -0.68204 -0.62633 -0.57804 -0.54406 -0.52728 -0.51070 -0.47846 -0.46867 -0.44231 -0.42814 -0.40026 -0.38690 -0.38463 -0.37322 -0.36540 -0.35388 -0.34161 -0.31954 -0.31144 -0.27488 -0.25168 -0.23961 -0.20660 -0.19445 -0.08581 -0.00949 0.00555 0.02364 0.03404 0.09347 0.10009 0.10126 0.11714 0.13057 0.14196 0.14618 0.14958 0.16475 0.17274 0.18783 0.19947 0.22161 0.22188 0.25142 0.27244 0.29164 0.29858 0.31652 0.32052 0.33174 0.34256 0.36317 0.36437 0.37203 0.38033 0.39541 0.40935 0.42130 0.43765 0.44823 0.46019 0.48724 0.52432 0.54741 0.56516 0.57900 0.60445 0.61381 0.62693 0.65099 0.65859 0.68222 0.73319 0.75189 0.76878 0.80653 0.82134 0.83233 0.84427 0.87823 0.88170 0.91325 0.92298 0.96665 0.97995 0.99903 1.05102 1.12095 1.14628 1.19624 1.20181 1.30719 1.33852 1.35736 1.48291 1.55702 1.63067 1.66657 22.33374 22.43195 22.48598 22.55122 22.63600 22.65046 31.44832 31.56319 41.41805 41.46357 41.49815 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 O N N C C C C C C H H H H H H H H -0.497891 -0.392057 -0.242255 -0.382041 -0.098041 -0.451513 -0.131814 0.179912 0.153471 -0.218919 -0.324651 0.232839 0.262188 0.269527 0.356206 0.258060 0.251711 0.379623 0.395642 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N C C C C C C -0.118268 0.003586 -0.242255 -0.025835 -0.098041 0.043514 0.137713 0.179912 0.153471 0.039141 -0.072940 0.00000 1.08370619e+00 5.21182254e-01 -8.78723083e-02 1.16239993e+02 -1.08978559e+00 8.58993960e+01 7.58414327e+00 1.33657894e+00 4.88724687e+01 -17.3856 -9.2769 -2.3739 -0.0009 -0.0008 -0.0002 48.8013 66.3641 88.3259 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 48.7834 66.3538 88.3160 119.0989 189.8268 271.8063 303.6884 310.6943 385.2248 410.6172 484.2022 570.3837 609.8570 628.4960 650.5749 699.8079 739.6557 743.1126 804.8289 836.2339 848.8700 907.1147 915.1407 960.3788 999.6391 1036.4355 1073.4010 1087.5078 1089.8519 1155.4569 1194.1286 1221.7771 1263.0555 1272.5205 1298.9028 1325.2502 1350.3979 1386.7529 1397.3330 1445.6211 1460.1916 1526.2809 1638.2733 2985.4584 3029.5345 3090.2521 3227.2069 3257.0644 3466.0760 3510.0703 3518.4303 8.6498 5.2713 5.1670 5.3572 5.4263 4.1194 5.3507 4.7472 1.1576 3.3941 3.5296 1.6833 3.2411 3.1158 2.7685 4.8133 4.1632 1.3060 1.1673 3.2419 1.3232 6.4369 2.9417 3.0315 2.9369 3.5118 1.9069 1.9307 1.8740 2.1803 1.2868 1.2498 1.4080 1.8125 1.5636 1.3482 2.9678 2.3576 2.1944 1.0971 4.3286 4.1632 8.9007 1.0672 1.0837 1.0944 1.0916 1.1084 1.0654 1.0834 1.0644 0.0121 0.0137 0.0237 0.0448 0.1152 0.1793 0.2907 0.2700 0.1012 0.3372 0.4876 0.3227 0.7102 0.7251 0.6904 1.3888 1.3419 0.4249 0.4455 1.3357 0.5618 3.1207 1.4515 1.6474 1.7291 2.2226 1.2945 1.3453 1.3115 1.7150 1.0811 1.0992 1.3235 1.7292 1.5543 1.3951 3.1887 2.6713 2.5245 1.3508 5.4378 5.7141 14.0750 5.6043 5.8601 6.1576 6.6985 6.9282 7.5409 7.8643 7.7631 0.7644 2.8400 11.5040 6.8458 2.4211 7.3993 2.5686 13.3561 128.9942 18.3425 17.7584 80.7570 36.7780 8.8891 50.0081 26.2522 8.4777 83.3770 89.6452 33.4307 32.4783 1.2161 10.3514 8.7113 79.0952 147.3027 125.8042 16.2498 33.8430 1.6970 14.3128 20.9308 22.4112 51.6385 86.6498 6.3091 8.7178 7.7551 33.9746 11.3343 2.3281 60.4216 226.0446 20.4420 16.8452 4.7306 3.8929 4.7737 68.1715 133.3204 42.4800 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.03 -0.02 0.15 -0.08 -0.10 0.36 0.12 0.15 -0.43 -0.02 0.01 0.20 0.01 -0.02 -0.25 -0.01 -0.05 -0.02 -0.01 0.00 0.05 -0.01 -0.02 -0.03 0.01 0.02 -0.02 -0.01 0.03 0.12 0.01 0.01 -0.16 -0.03 -0.11 -0.01 -0.01 -0.03 -0.09 0.00 0.04 0.03 -0.03 0.01 0.34 -0.01 0.05 0.26 0.02 0.02 -0.29 0.14 0.07 -0.28 -0.05 -0.06 0.24 0.04 0.08 0.20 -0.15 -0.03 -0.14 0.10 -0.07 -0.14 -0.03 0.00 -0.06 0.05 -0.01 0.09 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