Gaussian 09 GINC-KIMIK2028 CBGUSER 000026332 EM64L-G09RevD.01 28-Apr-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 112.0883 0 1 AuxInfo=1/0/N:5,9,3,8,7,6,4,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.2/rA:19N2N2CC3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s1;s2s4;s2s6;s6;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3232.inp" -scrdir="/scratch/" chk=000026332.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 000026332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 4 5 5 5 6 6 7 8 9 9 9 4 6 7 8 4 5 10 11 7 12 13 14 8 9 15 16 17 18 19 1.3479 1.3478 1.3478 1.3477 1.4887 1.5275 1.0967 1.097 1.3776 1.0953 1.0946 1.0952 1.3776 1.4887 1.0837 1.0836 1.0946 1.0945 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 4 7 4 4 4 5 5 10 1 1 3 3 3 3 12 12 13 1 1 8 2 2 4 2 2 6 6 6 6 17 17 18 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 6 8 5 10 11 10 11 11 3 7 7 12 13 14 13 14 14 8 9 9 4 15 15 6 16 16 17 18 19 18 19 19 116.0644 116.0763 112.4484 110.2517 109.2049 109.6532 108.9471 106.1277 117.5206 121.9678 120.5116 111.0952 110.2143 111.1503 108.1857 107.9153 108.1676 121.9684 117.5174 120.5141 121.9602 115.5169 122.5228 121.963 115.6329 122.4042 110.3751 110.381 111.0339 109.0542 107.9592 107.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 8 8 7 7 5 5 10 10 11 11 4 4 4 10 10 10 11 11 11 1 1 3 3 1 1 9 9 1 1 1 8 8 8 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 4 4 6 6 7 7 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 3 7 8 9 4 15 6 16 1 7 1 7 1 7 12 13 14 12 13 14 12 13 14 2 15 2 15 2 16 2 16 17 18 19 17 18 19 -179.9514 -0.0155 0.0203 179.9219 0.0095 179.9013 -0.0046 -179.9789 90.0009 -89.936 -147.294 32.7691 -31.0593 149.0039 -59.2984 -179.2003 60.8848 177.6603 57.7584 -62.1565 61.9094 -57.9926 -177.9075 0.0007 -179.8835 179.9347 0.0505 -0.0108 179.9618 -179.9094 0.0631 119.8805 -119.4895 0.1963 -60.2164 60.4135 -179.9007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 114 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= 2775 NPrTT= 14080 LenC2= 2691 LenP2D= 9855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00404 0.00797 0.01294 0.01738 0.02037 0.02384 0.02393 0.02552 0.02601 0.04356 0.05248 0.05578 0.05679 0.07282 0.07443 0.09288 0.12890 0.15682 0.15964 0.16001 0.16004 0.16021 0.16149 0.16235 0.16359 0.21580 0.23501 0.23588 0.24340 0.25480 0.28323 0.29506 0.33982 0.34013 0.34053 0.34225 0.34241 0.34284 0.34290 0.34305 0.34697 0.35555 0.35595 0.36310 0.45397 0.50607 0.52359 0.53470 0.55553 0.62751 RFO step: Lambda=-1.02384680D-08. 1 2 0.00043285 0.00000020 0.00000019 0.00000004 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 A31 A32 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 2.59696 2.58670 2.58353 2.57521 2.86174 2.93128 2.08948 2.09050 2.68059 2.08580 2.08756 2.08843 2.69080 2.85708 2.06967 2.07035 2.08963 2.08954 2.08054 2.05901 2.03131 1.95351 1.91450 1.89366 1.92209 1.89987 1.87839 2.04302 2.10165 2.13840 1.91928 1.93115 1.94031 1.89463 1.88929 1.88794 2.10070 2.05649 2.12600 2.13648 2.03283 2.11388 2.13720 2.03348 2.11250 1.94248 1.94307 1.91096 1.87088 1.89694 1.89822 -3.12250 0.00343 0.00270 -3.13578 0.00348 -3.13875 0.00287 -3.14101 1.19345 -1.93212 -2.95079 0.20682 -0.90330 2.25431 -0.99538 -3.08826 1.09670 -3.12999 1.06031 -1.03792 1.09775 -0.99514 -3.09337 -0.00684 3.13541 3.11821 -0.02272 -0.00614 3.13783 3.13221 -0.00700 2.08055 -2.11654 -0.01701 -1.05788 1.02822 3.12775 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00016 0.00006 -0.00001 0.00001 0.00000 0.00011 -0.00006 0.00001 0.00005 -0.00003 0.00001 -0.00005 0.00001 0.00004 0.00003 -0.00001 -0.00005 0.00006 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00005 -0.00005 0.00002 0.00005 0.00003 -0.00008 -0.00002 -0.00005 -0.00003 -0.00006 -0.00007 -0.00006 0.00001 0.00012 -0.00005 0.00006 0.00011 0.00022 0.00005 0.00005 0.00004 0.00007 0.00007 0.00007 -0.00006 -0.00006 -0.00006 0.00011 0.00013 -0.00001 0.00002 0.00009 0.00009 0.00013 0.00012 -0.00019 -0.00024 -0.00019 -0.00023 -0.00027 -0.00023 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00007 0.00001 -0.00002 -0.00003 -0.00004 0.00000 0.00005 -0.00005 0.00003 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00007 0.00001 -0.00020 -0.00001 -0.00008 -0.00010 -0.00003 -0.00002 -0.00007 -0.00012 0.00011 -0.00008 0.00011 -0.00008 0.00012 -0.00008 0.00011 0.00012 0.00011 0.00011 0.00012 0.00011 0.00016 0.00017 0.00016 0.00007 0.00006 0.00027 0.00026 0.00013 0.00018 0.00015 0.00020 -0.00083 -0.00079 -0.00075 -0.00085 -0.00081 -0.00077 0.00002 0.00005 -0.00002 -0.00001 -0.00001 0.00007 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00019 0.00007 0.00006 0.00002 -0.00003 0.00007 -0.00010 0.00001 0.00009 -0.00008 0.00003 -0.00005 0.00002 0.00006 0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 -0.00005 0.00006 -0.00017 -0.00009 -0.00010 -0.00015 -0.00006 -0.00007 -0.00013 -0.00018 0.00012 0.00004 0.00006 -0.00002 0.00023 0.00015 0.00016 0.00017 0.00016 0.00018 0.00020 0.00018 0.00010 0.00011 0.00009 0.00018 0.00019 0.00026 0.00027 0.00022 0.00027 0.00028 0.00033 -0.00103 -0.00103 -0.00094 -0.00108 -0.00109 -0.00099 2.59698 2.58675 2.58351 2.57520 2.86172 2.93134 2.08946 2.09048 2.68057 2.08580 2.08755 2.08842 2.69076 2.85708 2.06967 2.07035 2.08964 2.08953 2.08054 2.05900 2.03135 1.95333 1.91457 1.89372 1.92210 1.89984 1.87847 2.04292 2.10166 2.13849 1.91919 1.93119 1.94026 1.89465 1.88936 1.88796 2.10069 2.05645 2.12604 2.13646 2.03285 2.11388 2.13720 2.03349 2.11250 1.94246 1.94311 1.91095 1.87086 1.89689 1.89828 -3.12267 0.00334 0.00260 -3.13593 0.00342 -3.13882 0.00274 -3.14119 1.19357 -1.93209 -2.95073 0.20681 -0.90307 2.25446 -0.99521 -3.08809 1.09685 -3.12981 1.06050 -1.03774 1.09785 -0.99503 -3.09327 -0.00666 3.13561 3.11847 -0.02245 -0.00592 3.13810 3.13249 -0.00667 2.07953 -2.11757 -0.01795 -1.05896 1.02713 3.12675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.002072 0.000433 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.268253e-08 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 3 3 3 4 5 5 5 6 6 7 8 9 9 9 4 6 7 8 4 5 10 11 7 12 13 14 8 9 15 16 17 18 19 1.3743 1.3688 1.3671 1.3627 1.5144 1.5512 1.1057 1.1062 1.4185 1.1038 1.1047 1.1051 1.4239 1.5119 1.0952 1.0956 1.1058 1.1057 1.101 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 4 7 4 4 4 5 5 10 1 1 3 3 3 3 12 12 13 1 1 8 2 2 4 2 2 6 6 6 6 17 17 18 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 6 8 5 10 11 10 11 11 3 7 7 12 13 14 13 14 14 8 9 9 4 15 15 6 16 16 17 18 19 18 19 19 117.9726 116.3855 111.9281 109.6926 108.499 110.1275 108.8544 107.624 117.0566 120.4157 122.5214 109.9664 110.6468 111.1713 108.5546 108.2485 108.171 120.3611 117.828 121.8107 122.4111 116.4723 121.1165 122.4526 116.5097 121.0376 111.2957 111.3295 109.4902 107.1933 108.6869 108.7601 -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 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 6 6 4 4 8 8 7 7 5 5 10 10 11 11 4 4 4 10 10 10 11 11 11 1 1 3 3 1 1 9 9 1 1 1 8 8 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 4 4 6 6 7 7 8 8 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 3 7 8 9 4 15 6 16 1 7 1 7 1 7 12 13 14 12 13 14 12 13 14 2 15 2 15 2 16 2 16 17 18 19 17 18 -178.9061 0.1965 0.1547 -179.6668 0.1995 -179.8369 0.1643 -179.9665 68.3797 -110.7024 -169.0678 11.85 -51.7552 129.1627 -57.0308 -176.9443 62.836 -179.3354 60.7511 -59.4685 62.8962 -57.0172 -177.2369 -0.392 179.646 178.6602 -1.3018 -0.3519 179.7847 179.4624 -0.401 119.2069 -121.2687 -0.9745 -60.6119 58.9125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 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0.00339 0.00555 0.02506 -0.01351 0.05576 0.01225 0.04040 0.02023 0.07750 -0.03721 0.00674 -0.02850 0.02855 0.00768 0.01791 0.00434 0.07010 -0.02660 0.02507 -0.16030 0.00721 -0.08232 -0.02213 -0.01440 0.00066 0.07285 -0.04563 -0.05790 -0.00790 -0.01874 -0.02215 -0.11788 0.16165 -0.00328 0.19892 0.14049 0.22878 0.46631 0.14713 0.17840 -0.23583 0.95008 0.05572 0.27204 -0.51617 -0.62470 0.33338 0.28616 0.12128 0.00997 0.01178 0.00261 0.00040 0.00822 0.00441 -0.00484 -0.00183 0.00519 -0.00011 0.00055 0.00005 -0.00083 0.00060 0.00014 0.00072 0.00059 0.00333 0.00009 -0.01286 -0.00212 -0.00024 0.00312 0.01036 0.00469 -0.01757 -0.00614 0.03481 0.01133 0.02164 0.01503 0.00239 -0.03577 -0.01351 -0.09098 -0.14166 -0.00360 -0.00635 0.01146 0.00017 -0.00602 -0.00300 0.07482 -0.00159 -0.00379 0.00588 -0.44310 -0.01474 -0.52736 0.24695 -1.15436 -0.34783 -0.25019 0.75898 0.28391 -0.60229 -0.22131 0.10756 -0.78528 -0.82150 -0.52812 -0.22794 0.00451 0.50001 -0.13758 0.05083 -0.10238 0.49101 1.02542 0.95470 -0.37866 -0.12527 -0.38594 0.36829 -0.27224 -0.43689 -0.26937 -0.47911 -0.02244 -0.03129 -0.77474 -0.09793 -0.41739 -0.01741 -0.04559 -0.58615 0.35503 0.09388 -0.17441 0.10964 0.15295 0.25744 -0.30566 -0.77932 -1.11084 -0.45304 -0.14525 -0.44795 -1.20615 -0.31501 -0.36830 0.64234 -1.76045 0.10775 -0.21679 1.29081 0.37455 -0.44311 -0.47913 -0.17736 -0.15150 -0.04827 -0.02743 0.00333 -0.10623 -0.03369 0.08852 0.04107 -0.03937 0.01036 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|19 H 1S|2S 1.15977 0.83023 0.89443 0.73972 0.95202 1.15219 0.83018 -0.10242 0.28368 0.26227 1.15978 0.83029 0.89516 0.73235 0.95512 1.17072 0.79545 -0.09930 0.25769 0.26835 1.17419 0.81419 0.72515 0.66535 0.87296 0.94136 0.89375 0.09543 0.19212 0.12454 1.17437 0.81400 0.77614 0.31455 0.92375 0.91031 0.75621 -0.15102 0.05519 0.20926 1.17423 0.81437 0.72891 0.66935 0.91180 0.92959 0.87901 0.20134 0.23289 0.14497 1.17437 0.81408 0.77659 0.30056 0.89077 0.94180 0.75694 -0.09066 0.02497 0.20562 1.17432 0.81410 0.76661 0.47689 0.89717 0.95346 0.78251 0.16191 0.20062 0.21425 1.17432 0.81414 0.76681 0.47157 0.94228 0.90450 0.78688 0.19131 0.14402 0.21204 1.17414 0.81429 0.72640 0.71562 0.91700 0.91404 0.93057 0.18904 0.20349 0.20527 0.51683 0.27247 0.51345 0.25174 0.51307 0.25026 0.51520 0.25859 0.51482 0.26553 0.52133 0.21563 0.52096 0.21842 0.51090 0.25750 0.51089 0.25761 0.50929 0.23497 -0.2449 -0.8838 -0.0028 0.9171 -45.3786 -60.2779 -54.5120 -4.1514 1.0532 -1.1375 8.0109 -6.8884 -1.1225 -4.1514 1.0532 -1.1375 15.9206 -4.0286 -3.0762 -4.4556 -0.0760 -1.9957 3.5104 1.6236 -1.9774 -0.2839 -1118.1653 -500.8012 -125.3083 17.3276 13.5912 -20.0291 -2.6701 6.6665 1.9313 -266.1070 -214.0218 -99.3457 3.4922 2.0493 0.7316 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:5,9,3,8,7,6,4,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.2/rA:19N2N2CC3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s1;s2s4;s2s6;s6;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.847206 0.000000 2.464783 3.834460 0.000000 1.374252 2.441341 1.514366 0.000000 3.108409 4.740512 1.551166 2.540448 0.000000 1.368822 2.442755 3.722655 2.350937 4.352650 0.000000 2.423750 1.367144 2.572005 1.418508 3.588336 2.734485 0.000000 2.423118 1.362744 4.247318 2.733167 5.020239 1.423908 2.319930 0.000000 2.468136 3.826580 4.929969 3.728314 5.364373 1.511900 4.246359 2.565718 0.000000 3.375495 4.027449 1.105708 2.155083 2.192966 4.500087 2.664082 4.744040 5.827523 0.000000 2.685382 4.484454 1.106245 2.140131 2.176918 3.995549 3.319980 4.721099 5.012734 1.785231 0.000000 2.815168 4.947121 2.189443 2.771562 1.103757 4.013293 3.992652 4.925325 4.762153 3.104409 2.531082 0.000000 4.087448 5.748464 2.198833 3.496207 1.104688 5.386059 4.520068 6.082965 6.343165 2.546669 2.503588 1.792930 0.000000 3.533560 4.604973 2.205836 2.836022 1.105149 4.579567 3.526604 5.017499 5.672655 2.546641 3.104705 1.789854 1.789732 0.000000 3.419029 2.098454 2.819240 2.194858 3.834248 3.829684 1.095224 3.301743 5.341539 2.461602 3.644089 4.487162 4.611561 3.643194 0.000000 3.417538 2.095272 5.342865 3.828732 6.075695 2.199203 3.303150 1.095582 2.807160 5.817818 5.796085 5.925600 7.150641 6.018773 4.183855 0.000000 3.203000 4.185543 5.614388 4.377490 6.244832 2.173238 4.756534 2.898162 1.105785 6.445659 5.583702 5.702907 7.196863 6.609666 5.828666 2.884632 0.000000 3.215404 4.182942 5.623405 4.389647 5.858549 2.173622 4.763832 2.887623 1.105736 6.509509 5.847685 5.206897 6.875092 6.001619 5.838182 2.860936 1.779963 0.000000 2.524208 4.589299 4.825756 3.896523 5.104238 2.146797 4.730692 3.459585 1.100976 5.831379 4.746674 4.349642 5.980773 5.562579 5.805762 3.862879 1.793053 1.793834 0.000000 2.6998225 1.2383791 0.9080447 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= 109 109 109 109 109 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 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= 2775 NPrTT= 14080 LenC2= 2690 LenP2D= 9806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.50D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -381.550402163533 -381.609854646731 -0.059452483198 -381.708230783948 -0.098376137217 -381.707465363196 0.000765420752 -381.710484434239 -0.003019071043 -381.710965427037 -0.000480992798 -381.710984262256 -0.000018835219 -381.710986080122 -0.000001817865 -381.711015970759 -0.000029890638 -381.711015985488 -0.000000014728 -381.711016034469 -0.000000048981 -381.711016062900 -0.000000028431 -381.711016065912 -0.000000003013 -381.711016066007 -0.000000000095 -381.711016066030 -0.000000000022 -381.711016066030 -0.000000000001 -381.711016066 16 3.805089161866e+02 -1.742385247651e+03 5.526573025899e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19655982. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.63645020e-02 -3.47722621e-01 -1.11297003e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.003093920 -0.013334120 -0.001552895 0.005572900 0.018483251 0.002964427 -0.008058680 -0.004813300 -0.008879832 -0.023668484 -0.015806446 -0.008648705 -0.003281913 -0.000884311 0.004710798 0.010018766 -0.030841845 -0.000049148 0.002822618 0.027593383 0.003627376 0.010105276 0.027052520 0.004265151 0.003618733 -0.008350992 -0.000517254 -0.002857178 0.005992622 -0.001973789 0.001879057 -0.004939023 -0.002341738 0.002803044 -0.004417933 0.002765435 -0.006497886 -0.001886958 -0.000261961 -0.000850146 0.005183303 0.004432388 -0.007271560 0.003804894 -0.001231754 0.008251014 -0.000011912 0.001077796 0.007536436 0.000247929 -0.002615878 0.006235439 -0.000375296 0.005011957 -0.003263516 -0.002695766 -0.000782374 0.030841845 0.009290766 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -381.718837695733 -381.719051801106 -0.000214105373 -381.719051730853 0.000000070253 -381.719052828775 -0.000001097922 -381.719086661618 -0.000033832843 -381.719086474945 0.000000186673 -381.719086735603 -0.000000260659 -381.719086741931 -0.000000006328 -381.719086745552 -0.000000003621 -381.719086745693 -0.000000000140 -381.719086745710 -0.000000000017 -381.719086745708 0.000000000002 -381.719086746 12 3.798404099148e+02 -1.727574797163e+03 5.457019113385e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19655040. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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-0.35061 0.11947 -1.64159 0.01831 0.22771 0.89835 0.08365 -0.28864 0.23112 -0.15249 0.26018 0.15061 0.31257 0.07792 0.02899 0.24084 -0.25413 0.14641 0.01200 0.05674 0.20012 0.03142 -0.13129 -0.03075 0.08823 -0.14555 -0.61774 0.00331 0.03806 0.24589 -0.30726 0.24889 -0.45367 -0.09528 -0.29988 0.35145 0.17746 -0.67566 -0.76148 -0.99529 -0.60850 0.16004 -0.19534 0.32503 1.92103 0.20263 -0.09297 0.53145 0.44503 -0.02205 -0.70973 0.74719 -0.36149 -0.03686 -0.19173 0.06070 -0.07965 0.04112 -0.01434 -0.07683 0.06174 -0.06717 -0.01602 0.01717 -0.00701 -0.00007 -0.00001 -0.00005 -0.00012 -0.00009 -0.00009 -0.00010 -0.00022 -0.00004 0.00640 -0.00945 -0.03296 0.04451 0.08228 0.02047 0.07885 -0.02176 0.05466 -0.00730 -0.02325 0.00752 -0.01857 -0.04541 -0.06098 -0.22193 -0.15545 0.00075 0.00142 -0.01791 -0.00400 0.02736 -0.00273 0.01982 0.00100 -0.00050 0.00246 -0.03315 -0.01460 0.01377 -0.00868 0.12468 -0.01325 -0.03047 0.03266 -0.00956 0.07195 -0.01645 0.00150 -0.07125 -0.03563 -0.00101 0.00164 0.01121 0.01249 0.01580 0.05262 0.04385 -0.00868 0.04908 -0.07596 -0.00392 0.01714 -0.00647 -0.01785 -0.00687 0.01565 0.05347 0.02891 -0.00585 0.00621 -0.14082 -0.05717 -0.10545 -0.00937 0.02415 -0.03589 0.06655 0.03056 -0.06874 -0.04785 -0.02729 -0.07968 -0.09408 0.21299 0.00766 0.18393 0.09960 0.14662 0.61176 -0.03443 0.12806 -0.35096 0.75749 0.50428 0.22045 -0.53286 -0.56327 0.28177 0.30654 0.07967 0.00130 0.01215 0.00207 0.00176 0.00602 -0.00626 0.00437 0.00216 0.00522 0.00029 0.00053 0.00007 -0.00077 0.00053 0.00021 0.00065 0.00058 0.00325 0.00015 -0.01174 -0.00261 -0.00230 0.00367 0.01189 0.00470 0.01815 -0.00404 0.03564 0.01531 -0.02219 0.00744 -0.01196 -0.02216 -0.04507 -0.14371 -0.08227 0.01046 -0.00781 -0.01409 -0.00113 -0.00364 -0.00358 0.07679 0.00379 -0.00390 0.00183 -0.52102 -0.43466 -0.09221 0.32651 1.17838 -0.32198 -0.18838 0.49514 -0.09619 0.69128 -0.20175 -0.00477 -1.00267 -0.63010 -0.44968 -0.39657 0.08738 0.37717 0.50192 0.04059 0.48640 -0.64295 0.42736 -1.08840 -0.04759 0.05554 0.17056 -0.26408 -0.00537 -0.35118 -0.49962 -0.03228 0.37928 0.01071 -0.57332 -0.36441 -0.26390 -0.07973 0.51325 -0.32527 0.42003 0.12575 -0.03208 0.02698 0.11978 0.13063 -0.42581 -0.80039 -1.04509 -0.44933 -0.03216 -0.31961 -1.46541 0.08079 -0.44546 0.57107 -1.26075 -0.83267 -0.47638 1.27615 0.20408 -0.27627 -0.49685 -0.12067 -0.12660 -0.04889 -0.02485 -0.00582 -0.08143 0.07323 -0.08891 -0.03191 -0.03857 0.00749 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|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|19 H 1S|2S 1.15980 0.83025 0.89113 0.76383 0.94566 1.14649 0.82016 -0.07435 0.28690 0.27000 1.15984 0.83026 0.89689 0.75170 0.94899 1.15639 0.79304 -0.07234 0.24979 0.26929 1.17425 0.81420 0.72442 0.67451 0.85972 0.92641 0.89242 0.10509 0.17765 0.13671 1.17447 0.81406 0.77494 0.35821 0.90943 0.88971 0.74252 -0.12747 0.02029 0.21076 1.17426 0.81440 0.72693 0.68130 0.91421 0.91575 0.86952 0.20906 0.21831 0.15165 1.17447 0.81414 0.77556 0.34366 0.87227 0.92515 0.74477 -0.07583 0.01155 0.20803 1.17440 0.81414 0.76586 0.50358 0.88125 0.94073 0.77177 0.14824 0.20075 0.22517 1.17440 0.81419 0.76660 0.49584 0.93485 0.88594 0.77263 0.18167 0.13292 0.21977 1.17418 0.81432 0.72485 0.72796 0.91468 0.90066 0.92394 0.19545 0.19657 0.20718 0.51349 0.27850 0.50930 0.26432 0.50851 0.24941 0.51128 0.26812 0.51044 0.27393 0.51591 0.23337 0.51548 0.23575 0.50617 0.26155 0.50625 0.26263 0.50643 0.23952 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C H H H H H H H H H H -0.039855 0.016147 -0.485369 0.233063 -0.675395 0.206250 -0.425894 -0.378795 -0.779797 0.208013 0.226382 0.242083 0.220595 0.215637 0.250713 0.248768 0.232282 0.231119 0.254052 0.00000 -8.64467229e-02 -4.07716230e-01 3.06047995e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2197 -1.0363 0.0778 1.0622 -45.5010 -60.1117 -54.8100 -4.9413 1.5855 -0.5767 7.9732 -6.6375 -1.3358 -4.9413 1.5855 -0.5767 17.1952 -11.3136 0.4000 -5.7384 -2.9815 -0.2937 3.0507 -0.2514 -0.1816 0.4202 -1103.5320 -551.7665 -127.8201 -0.0822 6.7234 -40.7842 23.8916 -0.4798 30.4851 -274.7520 -213.8490 -108.9115 12.1036 3.2929 -4.4060 0 -381.7190867 3.87E-9 1.24E-5 5.9278848,-4.9347852,-0.9930996,-3.6737169,1.1788089,-0.4287314 C01 [X(C7H10N2)] -0.0864467 -0.4077162 0.0306048 @ -0.000011220 -0.000016942 -0.000015155 -0.000007417 -0.000011415 0.000007302 0.000012990 0.000004145 -0.000046171 -0.000013962 0.000032260 0.000022634 -0.000005268 -0.000014635 0.000027596 0.000028301 0.000021785 -0.000005996 -0.000002724 -0.000004017 0.000002754 -0.000006173 -0.000004143 0.000012819 -0.000003364 0.000003199 0.000014781 -0.000002352 -0.000006674 0.000006707 -0.000004215 0.000000421 0.000007817 0.000005709 -0.000004719 -0.000009624 0.000004373 -0.000006574 0.000000226 0.000000585 -0.000004397 -0.000003893 -0.000004782 -0.000001501 0.000009428 -0.000001404 0.000002890 -0.000002300 -0.000002791 0.000000483 -0.000011922 0.000008844 0.000005301 -0.000011411 0.000004871 0.000004533 -0.000005592 112.0883 AuxInfo=1/0/N:5,9,3,8,7,6,4,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.2/rA:19N2N2CC3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s1;s2s4;s2s6;s6;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000026332 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 112.0883 0 1 AuxInfo=1/0/N:5,9,3,8,7,6,4,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.2/rA:19N2N2CC3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s1;s2s4;s2s6;s6;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3967.inp" -scrdir="/scratch/" chk=000026332-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 000026332 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000100 0.000033 0.052870 0.019435 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.655997e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 420.3133799702 110 256 110 33 33 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 0 112.0883 AuxInfo=1/0/N:5,9,3,8,7,6,4,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.2/rA:19N2N2CC3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s1;s2s4;s2s6;s6;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.847206 0.000000 2.464782 3.834460 0.000000 1.374253 2.441340 1.514365 0.000000 3.108409 4.740512 1.551166 2.540448 0.000000 1.368823 2.442755 3.722655 2.350938 4.352650 0.000000 2.423750 1.367143 2.572005 1.418507 3.588335 2.734485 0.000000 2.423118 1.362744 4.247318 2.733168 5.020239 1.423908 2.319930 0.000000 2.468136 3.826581 4.929969 3.728314 5.364374 1.511900 4.246359 2.565718 0.000000 3.375495 4.027448 1.105708 2.155083 2.192966 4.500087 2.664082 4.744040 5.827523 0.000000 2.685383 4.484454 1.106245 2.140132 2.176918 3.995550 3.319980 4.721100 5.012734 1.785231 0.000000 2.815167 4.947120 2.189442 2.771561 1.103757 4.013293 3.992652 4.925325 4.762153 3.104409 2.531082 0.000000 4.087447 5.748463 2.198833 3.496207 1.104688 5.386059 4.520068 6.082965 6.343165 2.546668 2.503588 1.792931 0.000000 3.533559 4.604973 2.205836 2.836022 1.105150 4.579567 3.526604 5.017499 5.672655 2.546641 3.104706 1.789854 1.789733 0.000000 3.419030 2.098454 2.819240 2.194858 3.834248 3.829684 1.095224 3.301743 5.341540 2.461602 3.644090 4.487162 4.611560 3.643194 0.000000 3.417538 2.095272 5.342865 3.828731 6.075694 2.199202 3.303149 1.095581 2.807160 5.817817 5.796085 5.925600 7.150641 6.018773 4.183855 0.000000 3.203001 4.185544 5.614388 4.377491 6.244832 2.173238 4.756534 2.898163 1.105785 6.445659 5.583703 5.702906 7.196863 6.609666 5.828666 2.884632 0.000000 3.215404 4.182943 5.623405 4.389648 5.858549 2.173622 4.763832 2.887623 1.105736 6.509509 5.847686 5.206897 6.875092 6.001619 5.838182 2.860937 1.779962 0.000000 2.524208 4.589299 4.825755 3.896523 5.104238 2.146797 4.730691 3.459585 1.100976 5.831379 4.746675 4.349642 5.980773 5.562579 5.805761 3.862879 1.793053 1.793834 0.000000 C7H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.0883 AuxInfo=1/0/N:5,9,3,8,7,6,4,2,1/CRV:4.3,5.3,6.3,7.3,8.2,9.2/rA:19N2N2CC3CC3C3C3CHHHHHHHHHH/rB:;;s1s3;s3;s1;s2s4;s2s6;s6;s3;s3;s5;s5;s5;s7;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.6998223 1.2383791 0.9080447 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= 2775 NPrTT= 14080 LenC2= 2690 LenP2D= 9806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 1.50D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 109 109 109 109 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -381.570506213205 -381.623264593630 -0.052758380425 -381.715515253662 -0.092250660032 -381.714714485102 0.000800768560 -381.718562366468 -0.003847881366 -381.719075343044 -0.000512976576 -381.719108869688 -0.000033526644 -381.719110359053 -0.000001489365 -381.719083216200 0.000027142853 -381.719083172935 0.000000043265 -381.719083279079 -0.000000106144 -381.719083297228 -0.000000018149 -381.719083300350 -0.000000003122 -381.719083300548 -0.000000000198 -381.719083300567 -0.000000000019 -381.719083300570 -0.000000000003 -381.719083301 16 3.798403511540e+02 -1.727574603120e+03 5.457017886953e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19655224. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 6105 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19651623. 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= 6105 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= 4.23D-15 1.67D-09 XBig12= 1.93D+02 9.70D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.23D-15 1.67D-09 XBig12= 7.01D+01 2.19D+00. 57 vectors produced by pass 2 Test12= 4.23D-15 1.67D-09 XBig12= 3.71D-01 7.20D-02. 57 vectors produced by pass 3 Test12= 4.23D-15 1.67D-09 XBig12= 9.14D-05 1.19D-03. 28 vectors produced by pass 4 Test12= 4.23D-15 1.67D-09 XBig12= 9.98D-09 9.94D-06. 3 vectors produced by pass 5 Test12= 4.23D-15 1.67D-09 XBig12= 7.72D-13 1.09D-07. 1 vectors produced by pass 6 Test12= 4.23D-15 1.67D-09 XBig12= 3.09D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 260 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.355 -3.796 89.241 5.267 2.308 53.967 202.018 -6.731 176.997 17.155 10.675 85.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT439.500S 2017-04-28T22:19:19.000+02:00 -14.01589 -14.01037 -9.95831 -9.95395 -9.94233 -9.94130 -9.90566 -9.89889 -9.88774 -0.90232 -0.83282 -0.74060 -0.68655 -0.64981 -0.60124 -0.56961 -0.53954 -0.47423 -0.45618 -0.41599 -0.40060 -0.38888 -0.38295 -0.36387 -0.35293 -0.34775 -0.33234 -0.31230 -0.30575 -0.28352 -0.24284 -0.23807 -0.19440 -0.08281 -0.05795 0.06102 0.09976 0.10315 0.10703 0.11688 0.12108 0.13248 0.14700 0.15971 0.16828 0.17113 0.17839 0.18382 0.18809 0.20200 0.22834 0.23665 0.24401 0.25152 0.26265 0.27734 0.28856 0.29616 0.30393 0.32209 0.32727 0.35217 0.36804 0.37031 0.38198 0.39188 0.41477 0.42013 0.42945 0.45834 0.47301 0.49976 0.53201 0.54628 0.57909 0.58702 0.61404 0.66027 0.67688 0.68236 0.74231 0.80851 0.82186 0.87904 0.88289 0.93258 0.94759 0.97144 1.04428 1.05581 1.08073 1.09191 1.10309 1.11497 1.13840 1.19441 1.25209 1.26141 1.33433 1.37538 1.52605 22.35549 22.40322 22.56797 22.59798 22.63474 22.64042 22.66385 31.47861 31.55032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N C C C C C C C H H H H H H H H H H -0.039771 0.016196 -0.485318 0.233015 -0.675386 0.206148 -0.425904 -0.378785 -0.779763 0.207995 0.226355 0.242070 0.220593 0.215627 0.250710 0.248775 0.232282 0.231119 0.254043 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N C C C C C C C -0.039771 0.016196 -0.050969 0.233015 0.002904 0.206148 -0.175194 -0.130011 -0.062319 0.00000 -8.94505559e-02 -4.07389771e-01 -2.60619470e-02 1.14354716e+02 -3.79564351e+00 8.92407701e+01 5.26715893e+00 2.30817627e+00 5.39672033e+01 -60.3740 -15.8749 -9.5788 0.0002 0.0005 0.0007 9.0838 30.1908 122.1139 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 -60.3461 27.1407 122.1063 177.3172 202.3564 272.5432 310.4338 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