Gaussian 09 GINC-KIMIK2068 CBGUSER 000256356 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 262.15679999999986 0 1 AuxInfo=1/0/N:20,18,19,14,15,17,11,12,16,9,13,8,10,5,7,6,3,4,1,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s10;s7s12;s9;s9;;s11s13;s14s16;s15s16;s16;s5;s11;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3014.inp" -scrdir="/scratch/" chk=000256356.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256356 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 19 20 20 20 6 6 7 7 8 9 21 10 13 10 11 14 15 12 17 22 13 23 17 18 24 19 25 18 19 20 26 27 28 29 30 31 1.2171 1.2335 1.2213 1.2202 1.3644 1.448 1.045 1.4532 1.4653 1.4394 1.4397 1.4039 1.4038 1.4107 1.3679 1.0926 1.3882 1.1062 1.427 1.3945 1.0906 1.3943 1.0905 1.4057 1.4058 1.4917 1.0987 1.0904 1.0903 1.099 1.0991 1.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 8 9 1 1 2 3 3 4 5 5 10 5 5 14 6 6 8 8 8 17 10 10 13 7 7 12 9 9 18 9 9 19 18 18 19 11 11 13 14 14 16 15 15 16 16 16 16 29 29 30 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 21 21 2 10 10 4 13 13 10 11 11 14 15 15 8 12 12 17 22 22 13 23 23 12 17 17 18 24 24 19 25 25 19 20 20 13 26 26 16 27 27 16 28 28 29 30 31 30 31 31 124.1804 119.9369 115.88 123.403 118.5195 118.0774 124.8584 117.4612 117.6804 121.1565 120.9786 117.8647 118.6048 120.3367 121.008 123.0137 117.099 119.8872 121.3107 118.6874 119.9961 120.4103 119.3103 120.2794 120.3824 119.1719 120.4451 119.1586 120.592 120.2494 119.1802 120.4936 120.3248 119.4427 120.2666 120.2859 120.0684 121.5297 118.4017 120.6115 119.4898 119.8987 120.5983 119.5109 119.8901 112.58 112.5401 110.7533 106.7505 106.9323 106.9345 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 9 9 21 21 8 8 21 21 1 1 2 2 3 3 4 4 5 5 11 11 5 5 10 10 5 5 15 15 5 5 14 14 6 6 8 8 8 8 22 22 10 10 23 23 7 7 12 12 9 9 24 24 9 9 25 25 19 19 20 20 18 18 20 20 18 18 18 19 19 19 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 10 11 10 11 14 15 14 15 8 12 8 12 12 17 12 17 6 12 6 12 17 22 17 22 18 24 18 24 19 25 19 25 13 23 13 23 13 26 13 26 7 17 7 17 11 26 11 26 16 27 16 27 16 28 16 28 14 27 14 27 15 28 15 28 29 30 31 29 30 31 177.9009 -2.2755 -2.7266 177.097 116.7234 -65.8378 -62.6721 114.7666 -179.0882 0.9407 1.017 -178.9542 -179.9536 0.3379 0.0071 -179.7014 1.098 -178.9316 -178.731 1.2394 179.1152 -1.759 -1.0555 178.0703 177.4767 -2.5391 0.0559 -179.96 -177.6114 1.974 -0.235 179.3504 179.4991 -0.4792 -0.473 179.5487 0.0903 179.9559 -179.0241 0.8415 179.7716 -0.5237 -0.2503 179.4545 -179.5681 0.5621 0.7235 -179.1462 0.189 -179.8246 -179.7952 0.1912 0.1711 179.8566 -179.4151 0.2704 -0.2512 179.7624 -179.4531 0.5605 0.0683 -179.616 179.2701 -0.4142 -151.2349 -30.5353 89.103 29.5699 150.2696 -90.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8617 LenP2D= 28094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.99D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00310 0.00829 0.00876 0.01030 0.01522 0.01548 0.01574 0.01621 0.01703 0.01765 0.01813 0.01930 0.02018 0.02041 0.02064 0.02073 0.02076 0.02096 0.02100 0.02114 0.02117 0.02122 0.02230 0.04342 0.07164 0.07288 0.09339 0.09778 0.14156 0.15523 0.15980 0.15981 0.15998 0.15999 0.16000 0.16000 0.16034 0.16048 0.16093 0.17816 0.21797 0.22279 0.22702 0.23079 0.23564 0.24082 0.24603 0.24929 0.24986 0.24991 0.24997 0.25113 0.25648 0.28204 0.32805 0.33395 0.33537 0.33733 0.33786 0.33822 0.34480 0.34741 0.34752 0.34774 0.34802 0.35044 0.36341 0.37310 0.38867 0.39820 0.40360 0.40783 0.41409 0.41681 0.44774 0.44885 0.45043 0.45485 0.46463 0.47364 0.50103 0.54137 0.66341 0.81297 0.93094 0.94968 0.97113 RFO step: Lambda=-5.81824056D-07. 1 2 0.00042780 0.00000017 0.00000013 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.43174 2.48948 2.44799 2.44272 2.59764 2.69987 1.96499 2.76373 2.78089 2.74538 2.71889 2.68060 2.68150 2.66737 2.62850 2.06323 2.64254 2.06548 2.68974 2.66257 2.07082 2.66382 2.06842 2.68261 2.68223 2.86760 2.06574 2.07158 2.07191 2.08598 2.08627 2.09275 2.24259 1.97023 2.07016 2.12812 2.08559 2.06947 2.16695 2.05179 2.06445 2.11729 2.13288 2.03274 2.05785 2.14187 2.08131 2.13375 2.02883 2.12060 2.12838 2.06782 2.08619 2.08279 2.09163 2.10876 2.08398 2.08568 2.11341 2.09710 2.08630 2.09968 2.09228 2.09962 2.09052 2.05574 2.11282 2.11426 2.08779 2.11917 2.07617 2.11777 2.08092 2.08447 2.12191 2.07809 2.08304 1.94807 1.94649 1.93678 1.88645 1.87145 1.87103 2.99362 -0.17387 -0.12537 2.99032 2.49671 -0.71606 -0.66861 2.40181 -3.04503 0.09603 0.10002 -3.04211 -3.13200 0.02637 0.00980 -3.11502 0.00927 -3.13176 -3.10784 0.03431 -3.13888 -0.04025 -0.02200 3.07662 3.08993 -0.06731 0.01697 -3.14028 -3.09456 0.00507 -0.02506 3.07457 3.12628 -0.01238 -0.01585 3.12868 -0.00839 3.12138 -3.10657 0.02319 -3.14092 -0.01637 -0.00229 3.12226 -3.13005 0.02308 0.02861 -3.10145 0.00047 3.13456 -3.12535 0.00874 0.01609 3.13916 -3.08375 0.03932 -0.00960 3.13951 -3.12242 0.02669 0.00128 -3.12173 3.11408 -0.00894 -2.65130 -0.53921 1.54555 0.52003 2.63212 -1.56631 0.00011 -0.00049 -0.00005 0.00001 -0.00005 0.00001 0.00001 0.00008 -0.00004 -0.00013 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0.00002 0.00009 0.00010 -0.00012 -0.00011 0.00005 0.00001 0.00007 0.00003 -0.00003 -0.00008 -0.00005 -0.00010 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00006 0.00002 -0.00008 -0.00004 -0.00005 0.00000 -0.00001 0.00004 0.00002 0.00009 0.00007 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00005 0.00006 0.00015 0.00000 -0.00003 -0.00005 -0.00008 0.00002 -0.00006 0.00007 -0.00001 0.00002 0.00005 0.00004 -0.00003 0.00000 -0.00001 0.00005 -0.00069 -0.00014 -0.00006 -0.00011 0.00009 -0.00003 0.00032 0.00000 -0.00032 -0.00021 0.00010 -0.00002 -0.00007 0.00004 0.00004 0.00009 -0.00006 -0.00002 -0.00010 0.00001 0.00001 -0.00002 -0.00002 -0.00011 0.00000 -0.00002 -0.00002 -0.00003 -0.00007 -0.00008 -0.00001 -0.00025 0.00001 0.00023 0.00034 -0.00041 0.00007 -0.00011 0.00009 0.00002 -0.00014 0.00003 0.00011 0.00003 0.00014 -0.00017 -0.00027 -0.00016 0.00043 -0.00030 0.00031 0.00000 -0.00056 0.00037 0.00019 -0.00019 -0.00001 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-0.00012 -0.00012 0.00013 0.00013 -0.00003 0.00020 -0.00028 -0.00005 -0.00008 -0.00011 -0.00007 0.00018 0.00015 0.00019 2.43185 2.48874 2.44788 2.44270 2.59763 2.69984 1.96492 2.76439 2.78113 2.74499 2.71873 2.68075 2.68147 2.66728 2.62861 2.06326 2.64264 2.06542 2.68958 2.66240 2.07082 2.66383 2.06838 2.68260 2.68207 2.86760 2.06570 2.07155 2.07187 2.08589 2.08617 2.09272 2.24246 1.97028 2.07023 2.12844 2.08509 2.06965 2.16688 2.05186 2.06444 2.11726 2.13290 2.03275 2.05779 2.14217 2.08108 2.13349 2.02854 2.12115 2.12813 2.06812 2.08614 2.08210 2.09206 2.10903 2.08369 2.08562 2.11375 2.09726 2.08619 2.09963 2.09237 2.09975 2.09030 2.05571 2.11279 2.11431 2.08782 2.11890 2.07641 2.11775 2.08093 2.08448 2.12195 2.07794 2.08315 1.94805 1.94651 1.93666 1.88644 1.87151 1.87111 2.99353 -0.17414 -0.12501 2.99050 2.49715 -0.71549 -0.66863 2.40191 -3.04607 0.09519 0.09937 -3.04255 -3.13185 0.02655 0.00933 -3.11545 0.00930 -3.13195 -3.10764 0.03430 -3.13868 -0.04010 -0.02198 3.07659 3.09005 -0.06716 0.01694 -3.14027 -3.09481 0.00476 -0.02518 3.07439 3.12611 -0.01254 -0.01581 3.12872 -0.00841 3.12150 -3.10655 0.02336 -3.14092 -0.01642 -0.00230 3.12220 -3.13005 0.02294 0.02865 -3.10155 0.00061 3.13472 -3.12524 0.00886 0.01625 3.13908 -3.08355 0.03929 -0.00972 3.13938 -3.12229 0.02681 0.00125 -3.12153 3.11380 -0.00899 -2.65139 -0.53931 1.54548 0.52020 2.63228 -1.56611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000489 0.000051 0.002961 0.000428 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.162737e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 5 5 6 7 8 8 9 9 10 11 11 12 12 13 14 14 15 15 16 16 16 17 18 19 20 20 20 6 6 7 7 8 9 21 10 13 10 11 14 15 12 17 22 13 23 17 18 24 19 25 18 19 20 26 27 28 29 30 31 1.2868 1.3174 1.2954 1.2926 1.3746 1.4287 1.0398 1.4625 1.4716 1.4528 1.4388 1.4185 1.419 1.4115 1.3909 1.0918 1.3984 1.093 1.4234 1.409 1.0958 1.4096 1.0946 1.4196 1.4194 1.5175 1.0931 1.0962 1.0964 1.1039 1.104 1.1074 -DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 8 8 9 1 1 2 3 3 4 5 5 10 5 5 14 6 6 8 8 8 17 10 10 13 7 7 12 9 9 18 9 9 19 18 18 19 11 11 13 14 14 16 15 15 16 16 16 16 29 29 30 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 21 21 2 10 10 4 13 13 10 11 11 14 15 15 8 12 12 17 22 22 13 23 23 12 17 17 18 24 24 19 25 25 19 20 20 13 26 26 16 27 27 16 28 28 29 30 31 30 31 31 128.4907 112.8858 118.6115 121.9322 119.4953 118.5722 124.1568 117.5589 118.2843 121.3116 122.2052 116.4676 117.9059 122.7199 119.2505 122.2551 116.2436 121.5013 121.9472 118.4774 119.53 119.335 119.8418 120.8231 119.403 119.5006 121.0893 120.1549 119.536 120.303 119.879 120.2996 119.7779 117.7855 121.0555 121.1381 119.6215 121.4193 118.9558 121.3394 119.228 119.4313 121.5764 119.0656 119.3496 111.6164 111.5254 110.9692 108.0856 107.2261 107.2021 -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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 9 9 21 21 8 8 21 21 1 1 2 2 3 3 4 4 5 5 11 11 5 5 10 10 5 5 15 15 5 5 14 14 6 6 8 8 8 8 22 22 10 10 23 23 7 7 12 12 9 9 24 24 9 9 25 25 19 19 20 20 18 18 20 20 18 18 18 19 19 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 17 17 17 17 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 10 11 10 11 14 15 14 15 8 12 8 12 12 17 12 17 6 12 6 12 17 22 17 22 18 24 18 24 19 25 19 25 13 23 13 23 13 26 13 26 7 17 7 17 11 26 11 26 16 27 16 27 16 28 16 28 14 27 14 27 15 28 15 28 29 30 31 29 30 171.5216 -9.9622 -7.1833 171.3329 143.0507 -41.0273 -38.3084 137.6135 -174.4672 5.5021 5.7307 -174.3001 -179.4501 1.5107 0.5617 -178.4775 0.5312 -179.4365 -178.0663 1.966 -179.8443 -2.3063 -1.2604 176.2776 177.04 -3.8566 0.9721 -179.9245 -177.3051 0.2902 -1.4356 176.1596 179.1224 -0.7093 -0.9081 179.2602 -0.4806 178.8417 -177.9934 1.3289 -179.9614 -0.9379 -0.1314 178.8921 -179.3384 1.3225 1.639 -177.7 0.0269 179.5973 -179.0695 0.5009 0.9222 179.8608 -176.6857 2.2529 -0.55 179.8805 -178.9015 1.529 0.0735 -178.8622 178.4235 -0.5121 -151.9086 -30.8943 88.5532 29.7954 150.8096 -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|-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 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:20,18,19,14,15,17,11,12,16,9,13,8,10,5,7,6,3,4,1,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s10;s7s12;s9;s9;;s11s13;s14s16;s15s16;s16;s5;s11;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.157713 0.000000 6.157063 7.026576 0.000000 4.774784 6.207175 2.164227 0.000000 4.150531 2.600131 6.303598 6.333596 0.000000 1.217075 1.233491 5.987641 5.009236 2.937606 0.000000 4.983883 6.022332 1.221321 1.220162 5.660344 4.917658 0.000000 3.622983 2.820601 4.967946 4.992225 1.364354 2.542271 4.296158 0.000000 5.597124 3.931435 7.013199 7.404457 1.448019 4.382981 6.575354 2.485561 0.000000 2.298271 2.306665 4.728303 4.146497 2.442440 1.453217 3.773312 1.439417 3.800380 0.000000 4.763798 4.251674 4.095870 4.720670 2.440544 3.826191 3.749258 1.439694 2.919514 2.466128 0.000000 2.683470 3.557736 3.558083 2.736668 3.718462 2.443255 2.476179 2.466883 4.951976 1.410666 2.815804 0.000000 4.071563 4.730524 2.299811 2.301492 4.195338 3.729164 1.465265 2.831064 5.147030 2.428872 2.421456 1.388156 0.000000 6.395281 4.595429 7.936271 8.363288 2.452402 5.195407 7.532117 3.518110 1.403910 4.752792 3.905181 5.921011 6.123355 0.000000 6.412958 4.887087 7.142359 7.759935 2.474014 5.238156 6.848866 3.188956 1.403789 4.521811 3.235974 5.512636 5.505995 2.443793 0.000000 8.386217 6.617691 8.974937 9.801680 4.241624 7.170624 8.816385 5.158075 2.794375 6.547987 5.086406 7.582656 7.501073 2.432475 2.432243 0.000000 4.942048 5.010297 2.728858 3.585031 3.688719 4.277139 2.494303 2.447618 4.287010 2.825334 1.367923 2.443489 1.426963 5.237115 4.498838 6.342833 0.000000 7.766408 5.934572 8.864107 9.511416 3.728545 6.558995 8.595658 4.745872 2.413168 6.060520 4.884268 7.173650 7.231702 1.394508 2.806566 1.405678 6.186853 0.000000 7.780997 6.162457 8.163326 8.987288 3.742758 6.592838 8.005720 4.508062 2.413192 5.881737 4.369410 6.841604 6.718723 2.806889 1.394348 1.405753 5.577794 2.427905 0.000000 9.875625 8.079360 10.189785 11.162281 5.733010 8.659793 10.131737 6.627996 4.286007 8.029316 6.448856 9.030206 8.867884 3.796819 3.796770 1.491678 7.640770 2.512912 2.513220 0.000000 3.770088 1.849376 7.025718 6.773330 1.045035 2.581576 6.254517 2.092041 2.123645 2.651219 3.387790 4.052102 4.805515 2.824275 3.183571 4.768779 4.535448 4.127203 4.380090 6.232137 0.000000 5.740711 4.941702 4.761288 5.684480 2.674990 4.717394 4.628233 2.185568 2.563502 3.453911 1.092607 3.908248 3.416072 3.430561 2.655633 4.226123 2.135283 4.165489 3.556462 5.508700 3.715372 0.000000 2.343452 3.863341 3.914514 2.444361 4.614984 2.634827 2.704691 3.467182 5.931963 2.177495 3.921979 1.106200 2.167760 6.871974 6.526468 8.620176 3.449600 8.166575 7.879056 10.081261 4.770232 5.014398 0.000000 6.122854 4.336107 8.109984 8.363159 2.673379 4.981882 7.621199 3.677154 2.172242 4.706400 4.241146 5.891681 6.224267 1.090556 3.432424 3.421162 5.497095 2.160140 3.897443 4.671765 2.803869 3.957344 6.757689 0.000000 6.153114 4.864625 6.680402 7.262728 2.706619 5.058123 6.381308 3.100663 2.171084 4.283875 3.089769 5.143006 5.104280 3.431749 1.090548 3.421482 4.186065 3.897074 2.160790 4.672605 3.414805 2.708666 6.121276 4.333404 0.000000 6.005454 6.097941 2.396969 3.893703 4.593751 5.374312 2.682136 3.454519 4.954847 3.923395 2.156479 3.423103 2.175998 5.831645 4.985685 6.638904 1.098742 6.610072 5.879649 7.810834 5.509976 2.488796 4.335497 6.165242 4.674833 0.000000 8.486851 6.623388 9.672982 10.319944 4.601832 7.302526 9.415314 5.619768 3.401577 6.878628 5.772545 7.994678 8.069157 2.151868 3.896919 2.166289 7.039764 1.090357 3.417167 2.722755 4.894961 5.061468 8.962286 2.480652 4.987418 7.435720 0.000000 8.510567 6.983470 8.506591 9.448348 4.622334 7.356508 8.440624 5.260378 3.401616 6.597101 4.985640 7.459570 7.238405 3.897179 2.151899 2.166213 6.068422 3.417034 1.090296 2.723043 5.271100 4.154815 8.492602 4.987733 2.482050 6.251336 4.319677 0.000000 10.374952 8.690678 10.148255 11.278990 6.248778 9.170914 10.199957 6.999348 4.818993 8.421150 6.636618 9.314234 9.017469 4.565488 4.064036 2.166090 7.725339 3.396986 2.690476 1.099032 6.853209 5.636254 10.388210 5.512773 4.768339 7.766789 3.722108 2.490618 0.000000 10.366847 8.576175 10.558966 11.581321 6.242020 9.153130 10.536545 7.109954 4.818319 8.510610 6.887101 9.490378 9.295784 4.065328 4.563092 2.165672 8.048712 2.693264 3.393947 1.099120 6.739528 5.925198 10.545128 4.768431 5.511233 8.174272 2.496343 3.717718 1.764148 0.000000 10.267050 8.361578 11.045566 11.904127 6.193600 9.057294 10.917484 7.217621 4.782699 8.569229 7.201812 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2.771797 3.753879 2.440682 2.478219 2.499191 5.018217 1.411512 2.833165 0.000000 4.124594 4.810301 2.368043 2.374690 4.230401 3.732331 1.471582 2.855837 5.246321 2.425245 2.432644 1.398372 0.000000 6.416328 4.370959 8.412708 8.725914 2.439348 5.146381 7.896071 3.684608 1.418512 4.866180 4.266664 6.132711 6.447521 0.000000 6.502848 4.972100 7.124242 7.796037 2.499283 5.275623 6.812264 3.155163 1.418988 4.522120 3.164241 5.506992 5.464032 2.448015 0.000000 8.463476 6.552864 9.357454 10.123584 4.286732 7.191167 9.114254 5.289415 2.859910 6.659541 5.356822 7.765464 7.758153 2.465963 2.469223 0.000000 5.009439 5.085594 2.773477 3.661402 3.734209 4.285635 2.500871 2.474405 4.427285 2.824967 1.390943 2.457015 1.423352 5.647649 4.445621 6.664802 0.000000 7.794830 5.733189 9.397935 9.921691 3.736633 6.524089 9.007837 4.916570 2.450584 6.185953 5.266185 7.406465 7.589108 1.408970 2.819798 1.419579 6.637273 0.000000 7.866614 6.201827 8.268513 9.117888 3.774404 6.626295 8.078084 4.533791 2.448167 5.919878 4.422220 6.899178 6.776227 2.814562 1.409632 1.419375 5.652659 2.430716 0.000000 9.967507 8.022628 10.647499 11.547101 5.803517 8.698693 10.495805 6.790345 4.377240 8.170684 6.763214 9.253139 9.178964 3.857682 3.860587 1.517467 8.021218 2.557428 2.558292 0.000000 3.727990 1.748044 7.020122 6.721389 1.039830 2.473555 6.176343 2.020533 2.131969 2.553440 3.344663 3.958693 4.726992 2.705511 3.335297 4.836946 4.491714 4.071971 4.512309 6.324961 0.000000 5.814982 4.981779 4.814010 5.770206 2.699981 4.720515 4.649124 2.181780 2.725249 3.449511 1.091815 3.924254 3.422495 3.873644 2.569818 4.571611 2.150305 4.645777 3.632016 5.897813 3.710560 0.000000 2.362794 3.937750 3.987049 2.453915 4.634904 2.627427 2.702793 3.485731 5.969251 2.173116 3.926163 1.093006 2.171728 7.027679 6.516865 8.763438 3.450926 8.343462 7.919895 10.262070 4.657950 5.017145 0.000000 6.115999 3.984602 8.712850 8.811759 2.646547 4.898722 8.089412 3.889468 2.178444 4.850675 4.682400 6.162831 6.642026 1.095831 3.440367 3.456929 6.008791 2.178109 3.910356 4.734524 2.557153 4.466798 6.961314 0.000000 6.280585 5.081726 6.398379 7.130141 2.755496 5.142900 6.132757 2.976827 2.186048 4.237671 2.766783 5.031359 4.866844 3.443485 1.094562 3.453911 3.865355 3.913295 2.172024 4.728679 3.646541 2.306468 6.036375 4.349868 0.000000 6.066807 6.164217 2.426632 3.980350 4.631153 5.377030 2.696925 3.471005 5.107185 3.917375 2.171392 3.433906 2.174269 6.298583 4.913927 7.016730 1.093142 7.141344 5.959258 8.264972 5.468023 2.499082 4.336989 6.745829 4.289949 0.000000 8.491525 6.342608 10.351803 10.829266 4.604790 7.244198 9.942838 5.825432 3.438755 7.028622 6.235095 8.282168 8.520600 2.166863 3.915997 2.178597 7.598988 1.096233 3.427842 2.762868 4.788275 5.628593 9.184143 2.497208 5.009409 8.105588 0.000000 8.607927 7.084019 8.466189 9.489521 4.660126 7.407334 8.402844 5.244861 3.436356 6.608706 4.934021 7.462404 7.199673 3.910868 2.165834 2.177668 6.019312 3.427423 1.096405 2.762860 5.446266 4.095486 8.490766 5.006680 2.486177 6.178298 4.338982 0.000000 10.499010 8.682658 10.559228 11.652128 6.313752 9.234747 10.536840 7.141202 4.897453 8.560392 6.901423 9.529566 9.300748 4.616576 4.117041 2.180675 8.058065 3.433747 2.725910 1.103852 6.959954 5.951699 10.572534 5.567330 4.816480 8.163023 3.761257 2.524236 0.000000 10.459118 8.443047 11.225133 12.120028 6.295313 9.180303 11.071138 7.321584 4.896391 8.694930 7.318218 9.801749 9.745939 4.114954 4.617354 2.179660 8.585864 2.727350 3.430184 1.104007 6.757010 6.442197 10.806173 4.818995 5.565365 8.825081 2.527080 3.757594 1.787165 0.000000 10.292709 8.300410 11.349686 12.144959 6.262765 9.053677 11.139019 7.326631 4.874180 8.645494 7.428317 9.780990 9.798795 4.346999 4.353429 2.175294 8.708232 3.080029 3.089423 1.107436 6.678231 6.638483 10.751770 5.181522 5.168387 9.013424 3.186634 3.195906 1.780152 1.780002 0.000000 0.6115478 0.1633307 0.1319971 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 8551 LenP2D= 27798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.23D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -965.232583477854 -965.417497369343 -0.184913891489 -965.657414831898 -0.239917462555 -964.565859211970 1.091555619928 -965.632908850469 -1.067049638499 -965.755531199228 -0.122622348759 -965.757606801398 -0.002075602170 -965.762852896642 -0.005246095244 -965.763389736150 -0.000536839508 -965.763473792780 -0.000084056630 -965.763484295365 -0.000010502585 -965.763494873939 -0.000010578573 -965.763494940815 -0.000000066877 -965.763495203807 -0.000000262992 -965.763495356625 -0.000000152818 -965.763495457964 -0.000000101339 -965.763495468618 -0.000000010654 -965.763495469197 -0.000000000579 -965.763495469246 -0.000000000050 -965.763495469239 0.000000000007 -965.763495469254 -0.000000000015 -965.763495469 21 9.627072610494e+02 -5.145224498786e+03 1.771789890177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.50671250e+00 -7.29702414e-01 -3.55340287e-02 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.088061009 0.044343254 -0.003809386 -0.084150496 0.047299177 -0.005126253 -0.003646353 -0.097974646 0.010368717 0.081313034 0.055924439 -0.004584487 -0.022600344 0.006832840 -0.000807418 -0.002753746 -0.070685863 0.006775051 -0.061098704 0.035513750 -0.004804608 -0.000407800 0.007133502 -0.001766326 0.015110344 0.007613927 0.000817312 0.005379506 -0.023458649 0.002283405 -0.015860657 0.008971301 -0.000964587 0.012241974 0.013504053 -0.000971710 -0.018906682 -0.001720038 -0.000381822 0.003349181 0.005528828 0.002809800 0.005571323 -0.000125379 -0.003786433 -0.004096539 -0.003797574 0.001233948 0.020406968 -0.013026329 0.002056397 -0.005321674 0.000494875 0.003481815 -0.001743222 -0.004168321 -0.003932470 -0.012864145 -0.006223095 -0.000201769 0.011295393 -0.012195925 0.002417628 -0.000029031 0.001101869 -0.000237520 -0.006806891 -0.004269753 0.000355687 0.002614975 0.001778178 0.001598311 0.002738113 0.000858913 -0.001857615 -0.000391944 0.003374069 -0.000175855 -0.002861304 -0.000194546 0.002548118 -0.001553669 -0.002557896 -0.002403216 0.001026488 -0.002416714 -0.002678427 -0.000710673 0.000844440 0.003528698 -0.003304435 0.001697314 -0.001784984 0.097974646 0.023781134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.794514408940 -965.794573128118 -0.000058719178 -965.794561313143 0.000011814975 -965.794574327664 -0.000013014521 -965.794575356679 -0.000001029015 -965.794575473994 -0.000000117315 -965.794575500493 -0.000000026499 -965.794575505305 -0.000000004812 -965.794575506538 -0.000000001232 -965.794575506586 -0.000000000049 -965.794575506630 -0.000000000044 -965.794575507 11 9.614363552394e+02 -5.100212872532e+03 1.750088159620e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13276 0.85881 0.99247 0.93350 1.00153 1.23709 1.04720 0.24675 0.37415 0.36316 1.13272 0.85890 0.98234 0.94349 0.95263 1.26179 1.08339 0.21854 0.41918 0.40877 1.13276 0.85883 0.99100 0.92915 1.37126 0.86800 1.04611 0.45472 0.18526 0.37658 1.13277 0.85882 0.99162 0.92993 1.05850 1.18149 1.04502 0.28522 0.35104 0.37206 1.15910 0.83108 0.81987 0.77202 0.95206 1.03983 1.13089 0.08470 0.22013 0.45808 1.15964 0.83049 0.89034 0.65392 0.93823 0.99719 0.97592 0.04819 0.17406 0.30838 1.15965 0.83048 0.89304 0.64513 0.99155 0.95327 0.96774 0.15376 0.07529 0.31451 1.17440 0.81399 0.76909 0.33365 0.85599 0.93384 0.77551 -0.07971 -0.07375 0.17250 1.17436 0.81414 0.76081 0.33617 0.82526 0.87584 0.87899 -0.06869 0.00028 -0.01730 1.17427 0.81392 0.75253 0.39798 0.93739 0.76846 0.89458 -0.14698 -0.06451 0.24041 1.17431 0.81408 0.74992 0.54355 0.95134 0.89425 0.79306 0.12033 0.01788 0.25046 1.17436 0.81395 0.75585 0.61200 0.95590 0.94152 0.72320 0.17445 0.16609 0.18562 1.17432 0.81401 0.76245 0.36153 0.80860 0.92039 0.86653 -0.11859 -0.26461 0.22906 1.17437 0.81406 0.75115 0.55830 0.90805 0.86986 0.84077 0.07968 0.22323 0.19585 1.17436 0.81405 0.75220 0.53707 0.93064 0.85249 0.83998 0.14229 0.15188 0.17749 1.17444 0.81406 0.75986 0.39171 0.89873 0.84076 0.82658 -0.11271 -0.03898 0.00394 1.17440 0.81399 0.75759 0.58014 0.91125 0.97097 0.72489 0.10993 0.15448 0.20644 1.17440 0.81406 0.75358 0.54844 0.91896 0.84895 0.84146 0.14429 0.13075 0.18107 1.17440 0.81404 0.75230 0.55856 0.90297 0.86319 0.84374 0.04897 0.22548 0.19480 1.17419 0.81433 0.72337 0.73221 0.87869 0.92263 0.93284 0.15575 0.22700 0.24061 0.46298 0.18194 0.51187 0.20092 0.49617 0.16741 0.51313 0.23552 0.51487 0.21508 0.50519 0.20189 0.51493 0.24564 0.51506 0.24555 0.50957 0.26085 0.50927 0.26137 0.50574 0.25168 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.187421 -0.261741 -0.213663 -0.206461 -0.467761 0.023627 0.015580 0.324494 0.420142 0.231954 -0.309166 -0.502939 0.446307 -0.415327 -0.372441 0.441609 -0.404101 -0.355973 -0.378453 -0.801622 0.355083 0.287210 0.336418 0.251346 0.270045 0.292913 0.239425 0.239387 0.229586 0.229365 0.242578 0.00000 -3.57017027e+00 -9.18201215e-01 7.08203081e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0745 -2.3338 0.1800 9.3715 -128.1168 -130.9666 -112.7371 7.9404 -0.2869 4.4305 -4.1766 -7.0264 11.2031 7.9404 -0.2869 4.4305 -286.3021 -48.3046 -9.3700 -56.9249 30.4459 5.9647 9.4491 3.7279 -4.0315 -13.9034 -8098.2890 -2189.8506 -256.3221 279.3305 -80.9607 -102.4653 -46.7385 -52.5684 -51.1741 -1788.6572 -1293.3013 -341.2557 47.4948 -0.0563 -41.0859 0 -965.7945755 9.075E-9 1.014E-4 -3.1052275,-5.2239679,8.3291954,5.903514,-0.2132791,3.2939977 C01 [X(C13H11N3O4)] -3.5701703 -0.9182012 0.0708203 @ 0.000117877 0.000023426 -0.000004254 0.000427448 -0.000233464 -0.000056392 0.000032013 0.000053865 -0.000016713 0.000027706 -0.000017151 -0.000022446 0.000034007 0.000045813 0.000046195 -0.000608884 0.000286062 0.000022189 -0.000092828 -0.000011746 0.000077753 0.000074292 0.000005492 -0.000018963 0.000101631 -0.000024951 -0.000057812 -0.000062537 -0.000284735 0.000010733 -0.000090230 0.000058474 0.000004091 0.000137326 0.000190216 -0.000016822 -0.000074012 -0.000078796 -0.000010834 -0.000103644 -0.000036444 -0.000012432 -0.000028772 0.000009343 0.000019254 0.000056204 -0.000016549 -0.000016479 0.000078506 0.000033620 0.000008789 0.000027380 0.000032012 0.000008444 -0.000048903 -0.000010310 0.000031915 -0.000028887 -0.000007889 0.000017204 0.000024067 0.000009512 -0.000007244 0.000009165 -0.000029164 0.000009015 -0.000009867 -0.000025926 -0.000002397 0.000001017 0.000005711 -0.000005956 -0.000022945 -0.000008104 -0.000005304 -0.000033238 0.000004145 0.000005533 0.000007646 0.000002981 -0.000010548 0.000017443 0.000009722 0.000004896 0.000000460 0.000021656 0.000019678 0.000017316 -0.000007401 -0.000022686 0.000013245 0.000000581 0.000001594 262.15679999999986 AuxInfo=1/0/N:20,18,19,14,15,17,11,12,16,9,13,8,10,5,7,6,3,4,1,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s10;s7s12;s9;s9;;s11s13;s14s16;s15s16;s16;s5;s11;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000256356 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.15679999999986 0 1 AuxInfo=1/0/N:20,18,19,14,15,17,11,12,16,9,13,8,10,5,7,6,3,4,1,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s10;s7s12;s9;s9;;s11s13;s14s16;s15s16;s16;s5;s11;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3924.inp" -scrdir="/scratch/" chk=000256356-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 000256356 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000580 0.000107 0.162344 0.031038 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.125119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1422.8937414752 222 524 222 71 71 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:20,18,19,14,15,17,11,12,16,9,13,8,10,5,7,6,3,4,1,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s10;s7s12;s9;s9;;s11s13;s14s16;s15s16;s16;s5;s11;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.276986 0.000000 6.266167 7.175027 0.000000 4.788567 6.309795 2.286775 0.000000 4.229725 2.611001 6.401473 6.419788 0.000000 1.286822 1.317378 6.059533 5.026173 2.948374 0.000000 5.014576 6.102973 1.295422 1.292630 5.701947 4.917177 0.000000 3.707871 2.871270 5.053545 5.074493 1.374613 2.552919 4.327370 0.000000 5.638984 3.867679 7.194310 7.554173 1.428712 4.360055 6.690293 2.524961 0.000000 2.376554 2.391090 4.793057 4.182877 2.464925 1.462501 3.771239 1.452794 3.827543 0.000000 4.833899 4.299852 4.163784 4.806529 2.463280 3.825682 3.773559 1.438777 3.039011 2.458434 0.000000 2.726536 3.638237 3.633814 2.771798 3.753879 2.440682 2.478219 2.499192 5.018217 1.411512 2.833165 0.000000 4.124593 4.810301 2.368043 2.374691 4.230401 3.732330 1.471583 2.855837 5.246321 2.425245 2.432644 1.398372 0.000000 6.416328 4.370959 8.412708 8.725915 2.439347 5.146381 7.896071 3.684608 1.418512 4.866180 4.266664 6.132711 6.447520 0.000000 6.502848 4.972101 7.124243 7.796038 2.499283 5.275623 6.812265 3.155163 1.418988 4.522120 3.164241 5.506992 5.464033 2.448015 0.000000 8.463476 6.552864 9.357454 10.123584 4.286732 7.191166 9.114254 5.289414 2.859910 6.659540 5.356821 7.765464 7.758152 2.465962 2.469222 0.000000 5.009439 5.085594 2.773478 3.661403 3.734209 4.285635 2.500872 2.474405 4.427285 2.824967 1.390943 2.457015 1.423351 5.647648 4.445621 6.664801 0.000000 7.794831 5.733189 9.397936 9.921692 3.736633 6.524089 9.007838 4.916570 2.450585 6.185954 5.266186 7.406465 7.589108 1.408970 2.819798 1.419579 6.637273 0.000000 7.866614 6.201828 8.268513 9.117888 3.774404 6.626294 8.078084 4.533790 2.448167 5.919878 4.422219 6.899178 6.776227 2.814561 1.409632 1.419374 5.652658 2.430716 0.000000 9.967507 8.022628 10.647500 11.547101 5.803517 8.698693 10.495805 6.790346 4.377240 8.170684 6.763214 9.253140 9.178964 3.857682 3.860587 1.517468 8.021218 2.557428 2.558292 0.000000 3.727990 1.748044 7.020123 6.721389 1.039830 2.473555 6.176344 2.020533 2.131970 2.553440 3.344664 3.958694 4.726992 2.705511 3.335298 4.836947 4.491714 4.071972 4.512309 6.324962 0.000000 5.814982 4.981779 4.814010 5.770206 2.699980 4.720514 4.649124 2.181779 2.725249 3.449510 1.091814 3.924253 3.422494 3.873644 2.569818 4.571610 2.150304 4.645778 3.632016 5.897814 3.710561 0.000000 2.362794 3.937750 3.987049 2.453915 4.634904 2.627428 2.702794 3.485731 5.969251 2.173116 3.926164 1.093006 2.171728 7.027678 6.516865 8.763438 3.450925 8.343462 7.919894 10.262070 4.657950 5.017144 0.000000 6.116000 3.984602 8.712850 8.811759 2.646547 4.898722 8.089412 3.889468 2.178444 4.850675 4.682400 6.162831 6.642026 1.095832 3.440367 3.456930 6.008791 2.178109 3.910356 4.734525 2.557153 4.466798 6.961314 0.000000 6.280585 5.081726 6.398379 7.130141 2.755496 5.142900 6.132758 2.976827 2.186049 4.237671 2.766783 5.031360 4.866844 3.443485 1.094563 3.453911 3.865354 3.913296 2.172024 4.728679 3.646542 2.306468 6.036375 4.349869 0.000000 6.066806 6.164217 2.426632 3.980351 4.631153 5.377030 2.696925 3.471005 5.107185 3.917375 2.171392 3.433906 2.174269 6.298583 4.913928 7.016729 1.093142 7.141344 5.959258 8.264972 5.468023 2.499082 4.336989 6.745829 4.289949 0.000000 8.491525 6.342609 10.351803 10.829267 4.604790 7.244198 9.942839 5.825432 3.438755 7.028622 6.235095 8.282168 8.520600 2.166863 3.915996 2.178598 7.598988 1.096233 3.427843 2.762869 4.788275 5.628593 9.184143 2.497208 5.009410 8.105588 0.000000 8.607927 7.084019 8.466188 9.489521 4.660126 7.407334 8.402844 5.244861 3.436356 6.608705 4.934020 7.462404 7.199673 3.910867 2.165834 2.177668 6.019312 3.427423 1.096405 2.762860 5.446267 4.095486 8.490765 5.006680 2.486177 6.178298 4.338982 0.000000 10.499010 8.682659 10.559228 11.652129 6.313752 9.234747 10.536841 7.141202 4.897453 8.560392 6.901422 9.529566 9.300748 4.616576 4.117041 2.180676 8.058065 3.433747 2.725911 1.103851 6.959955 5.951700 10.572534 5.567331 4.816480 8.163023 3.761258 2.524237 0.000000 10.459118 8.443047 11.225134 12.120028 6.295313 9.180303 11.071138 7.321584 4.896391 8.694930 7.318217 9.801749 9.745938 4.114954 4.617354 2.179660 8.585863 2.727350 3.430184 1.104008 6.757010 6.442197 10.806173 4.818995 5.565366 8.825081 2.527080 3.757594 1.787164 0.000000 10.292709 8.300411 11.349687 12.144960 6.262765 9.053677 11.139020 7.326631 4.874180 8.645495 7.428317 9.780990 9.798795 4.346999 4.353429 2.175294 8.708232 3.080029 3.089423 1.107436 6.678232 6.638484 10.751771 5.181523 5.168387 9.013425 3.186635 3.195906 1.780153 1.780003 0.000000 C13H11N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:20,18,19,14,15,17,11,12,16,9,13,8,10,5,7,6,3,4,1,2/E:(2,3)(4,5)(17,18)(19,20)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:31O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s1s2;s3s4;s5;s5;s6s8;s8;s10;s7s12;s9;s9;;s11s13;s14s16;s15s16;s16;s5;s11;s12;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6115478 0.1633307 0.1319971 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= 10153 NPrTT= 53103 LenC2= 8551 LenP2D= 27798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.23D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 212 212 213 213 213 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -965.220172668575 -965.359017647915 -0.138844979340 -963.405024803379 1.953992844536 -965.379198782449 -1.974173979070 -965.407623301491 -0.028424519042 -965.639130092454 -0.231506790962 -964.265366393993 1.373763698461 -965.708693146957 -1.443326752964 -965.756198550296 -0.047505403339 -965.791174528651 -0.034975978356 -965.790843595941 0.000330932711 -965.792024469554 -0.001180873614 -965.794542399919 -0.002517930365 -965.794551885224 -0.000009485305 -965.794553949272 -0.000002064048 -965.794611884871 -0.000057935598 -965.794611031310 0.000000853561 -965.794611990186 -0.000000958876 -965.794611621837 0.000000368349 -965.794612235135 -0.000000613298 -965.794612294075 -0.000000058940 -965.794612296286 -0.000000002211 -965.794612296476 -0.000000000190 -965.794612296543 -0.000000000066 -965.794612296561 -0.000000000018 -965.794612297 25 9.614360675248e+02 -5.100212115987e+03 1.750087694691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921950. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.12D-14 1.04D-09 XBig12= 1.78D+03 3.26D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.12D-14 1.04D-09 XBig12= 1.35D+03 9.57D+00. 93 vectors produced by pass 2 Test12= 1.12D-14 1.04D-09 XBig12= 3.15D+00 1.63D-01. 93 vectors produced by pass 3 Test12= 1.12D-14 1.04D-09 XBig12= 2.31D-03 4.62D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.04D-09 XBig12= 5.46D-07 6.56D-05. 22 vectors produced by pass 5 Test12= 1.12D-14 1.04D-09 XBig12= 6.19D-11 1.23D-06. 2 vectors produced by pass 6 Test12= 1.12D-14 1.04D-09 XBig12= 1.73D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 474 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.861 -0.093 210.452 -8.811 -7.661 89.426 822.541 -8.226 556.759 -41.441 -14.708 157.855 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2090.800S 2018-02-24T10:34:32.000+01:00 -18.81484 -18.81377 -18.80133 -18.80116 -14.22587 -14.21352 -14.07044 -10.01710 -10.00027 -9.98701 -9.98082 -9.96275 -9.95937 -9.95243 -9.94287 -9.93762 -9.93642 -9.93264 -9.93206 -9.91262 -1.12078 -1.11015 -0.96587 -0.95487 -0.91866 -0.84076 -0.80528 -0.77828 -0.74889 -0.72414 -0.70626 -0.67492 -0.66736 -0.63577 -0.59708 -0.58371 -0.56093 -0.55753 -0.52319 -0.51184 -0.49970 -0.48394 -0.48286 -0.47372 -0.47110 -0.45013 -0.44716 -0.44312 -0.43271 -0.42578 -0.41078 -0.40728 -0.40273 -0.39635 -0.39195 -0.36515 -0.36388 -0.35245 -0.34040 -0.32945 -0.31980 -0.28538 -0.28076 -0.27583 -0.26825 -0.26221 -0.25951 -0.25614 -0.25428 -0.24038 -0.21672 -0.15297 -0.13960 -0.07739 -0.06763 -0.06319 -0.04068 0.03120 0.05306 0.06163 0.06720 0.06877 0.07486 0.08499 0.10833 0.11252 0.11936 0.12440 0.13127 0.13299 0.13696 0.14023 0.14561 0.14959 0.15367 0.15843 0.17246 0.17829 0.18521 0.19707 0.20301 0.21727 0.22892 0.23663 0.23870 0.24752 0.25362 0.26135 0.26767 0.28039 0.28738 0.29297 0.29685 0.30288 0.31119 0.31850 0.32921 0.33329 0.33697 0.34088 0.34242 0.34812 0.35527 0.36085 0.36523 0.37102 0.37708 0.38125 0.38670 0.39056 0.39550 0.40839 0.42610 0.43037 0.43571 0.45893 0.47046 0.47408 0.48083 0.49769 0.50136 0.51211 0.52276 0.53960 0.54248 0.55081 0.56317 0.56876 0.58063 0.59731 0.60294 0.60438 0.62587 0.62977 0.63885 0.66083 0.66539 0.67369 0.67898 0.68755 0.72056 0.72606 0.73085 0.74064 0.79287 0.80103 0.82755 0.84672 0.86971 0.87859 0.88333 0.90420 0.91497 0.93393 0.93630 0.94399 0.95499 0.97702 1.00046 1.01022 1.01854 1.05719 1.06455 1.06872 1.07567 1.11511 1.15951 1.18260 1.19319 1.21929 1.25267 1.29485 1.33284 1.34191 1.38346 1.42560 1.44130 1.50218 1.55037 1.57032 1.71975 1.76562 22.22262 22.29579 22.50352 22.52166 22.54220 22.54519 22.58577 22.61455 22.62996 22.66227 22.67832 22.72947 22.75309 31.32592 31.35133 31.51016 41.44018 41.44775 41.53422 41.56256 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.187416 -0.261730 -0.213655 -0.206466 -0.467660 0.023660 0.015589 0.324253 0.420076 0.231860 -0.309059 -0.502839 0.446318 -0.415326 -0.372405 0.441605 -0.404101 -0.356018 -0.378509 -0.801638 0.355083 0.287186 0.336428 0.251375 0.270051 0.292908 0.239444 0.239422 0.229595 0.229383 0.242585 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C C C C C C C C C -0.187416 -0.261730 -0.213655 -0.206466 -0.112577 0.023660 0.015589 0.324253 0.420076 0.231860 -0.021873 -0.166411 0.446318 -0.163951 -0.102354 0.441605 -0.111193 -0.116574 -0.139087 -0.100075 0.00000 3.59699325e+00 -7.91984472e-01 -1.69611661e-01 3.75860980e+02 -9.29774619e-02 2.10451538e+02 -8.81056488e+00 -7.66110604e+00 8.94255276e+01 -0.0006 -0.0004 -0.0004 3.5331 5.2030 8.0438 25.8733 35.6557 40.1494 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7321 35.6001 40.0977 52.3942 61.1057 79.4406 125.8522 145.3966 164.2801 174.3155 203.1148 257.8836 299.8654 319.3889 333.1687 368.3879 382.1340 408.5554 424.6681 444.7972 485.1878 501.5552 514.3315 522.8951 605.1525 628.7577 647.8411 654.7220 666.9085 704.5281 709.6812 721.9265 749.8106 770.7520 796.8990 818.2051 831.5767 838.0396 854.0709 862.8947 899.2322 955.2034 966.8688 973.1469 990.7694 1003.4888 1009.8885 1047.4659 1050.5597 1104.0428 1128.1185 1144.3848 1163.2484 1192.8945 1206.2842 1226.4402 1233.5082 1246.2818 1301.4580 1317.5204 1343.5249 1360.8497 1365.6318 1384.0134 1400.8363 1417.5720 1451.6240 1470.6657 1474.1836 1490.0039 1505.6317 1525.7870 1578.5684 1593.6815 1616.9617 1629.1461 2978.5769 3060.3192 3090.0515 3128.7536 3130.9706 3151.1969 3159.2319 3173.8175 3187.0414 3191.4352 3226.9575 1.0834 4.5849 4.4361 6.4834 9.6484 8.7210 6.3874 5.8531 8.0764 5.7934 6.9234 5.1756 6.5679 8.8527 3.2791 7.8520 5.8453 2.9701 4.8510 4.3532 7.3177 3.7982 3.4556 4.6536 6.0201 6.4753 7.3006 6.9913 9.2208 7.2867 3.5809 4.9484 9.8414 4.6465 3.0038 1.4013 1.3851 2.3054 1.6862 1.8195 5.7095 1.3113 1.4033 1.3670 1.3970 1.3394 2.6894 1.5653 2.2372 3.9608 1.3323 1.4748 7.6508 1.1644 3.4678 2.8834 4.0180 1.7183 1.8416 1.5895 4.8262 4.9668 4.8731 6.0081 1.2172 3.2239 5.4934 1.1240 1.0558 3.2475 2.5695 3.4347 6.2572 3.3249 6.5479 6.6053 1.0390 1.0947 1.1000 1.0881 1.0886 1.0968 1.0963 1.0884 1.0919 1.0970 1.0782 0.0004 0.0034 0.0042 0.0105 0.0212 0.0324 0.0596 0.0729 0.1284 0.1037 0.1683 0.2028 0.3480 0.5321 0.2145 0.6278 0.5029 0.2921 0.5154 0.5074 1.0149 0.5629 0.5386 0.7497 1.2989 1.5083 1.8053 1.7657 2.4163 2.1310 1.0626 1.5195 3.2599 1.6263 1.1239 0.5527 0.5643 0.9540 0.7247 0.7982 2.7201 0.7049 0.7729 0.7628 0.8079 0.7947 1.6160 1.0119 1.4548 2.8445 0.9990 1.1380 6.0996 0.9763 2.9730 2.5554 3.6020 1.5725 1.8378 1.6256 5.1327 5.4193 5.3545 6.7806 1.4073 3.8170 6.8203 1.4323 1.3519 4.2478 3.4319 4.7111 9.1866 4.9754 10.0867 10.3291 5.4313 6.0403 6.1881 6.2758 6.2877 6.4168 6.4468 6.4593 6.5342 6.5830 6.6154 0.4994 0.5023 0.7933 0.0684 0.7514 0.3840 2.8950 1.1550 4.2445 2.4004 0.0383 1.3443 1.0249 0.4469 0.8864 0.4135 0.7288 0.1967 0.9486 0.1979 19.7538 10.8590 20.9101 3.9966 5.4693 3.5279 11.6253 9.6990 11.1658 8.0283 0.8493 2.7175 5.9369 11.9225 18.0613 20.2242 48.6830 41.8563 29.0939 17.8007 5.9420 2.9815 26.7954 0.6818 0.4537 1.3635 5.2226 27.0572 11.9067 51.7003 22.4929 11.3967 387.2937 1.5602 518.2026 1.4022 142.7602 25.3860 64.2819 36.8080 210.4078 50.3739 26.0141 19.5013 11.0495 1.4155 4.8531 12.7619 13.7925 103.7144 83.6844 110.2824 56.8525 102.0745 126.8115 254.4027 33.8272 19.6162 15.5521 9.6432 24.1423 14.9478 1.8014 2.0036 17.5420 3.4391 117.0805 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 -0.02 -0.02 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.02 0.01 -0.02 -0.02 0.02 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.00 -0.04 -0.03 -0.02 0.00 0.00 0.01 0.04 0.04 0.01 -0.03 -0.04 0.05 0.14 0.55 -0.17 -0.46 -0.20 0.19 0.44 -0.38 0.06 -0.02 0.09 0.03 -0.03 -0.08 -0.06 0.02 0.03 -0.01 0.02 0.19 0.00 -0.05 -0.14 0.03 -0.02 -0.01 -0.03 0.02 0.08 -0.01 -0.03 -0.11 0.00 -0.03 -0.09 0.01 -0.02 -0.04 -0.04 -0.03 -0.15 0.00 0.00 0.02 -0.03 0.00 0.00 0.05 0.06 0.06 -0.04 -0.10 -0.15 0.03 0.05 0.08 -0.05 -0.01 -0.10 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