Gaussian 09 GINC-KIMIK2033 CBGUSER 000220476 EM64L-G09RevD.01 5-Dec-2017 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 256.1720999999999 0 1 AuxInfo=1/0/N:20,18,19,16,17,12,10,9,13,11,8,14,7,6,15,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32OOO1N2NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s2s6;;s6s8;s7;s1s2;s8s10;s4s8;;s3s5s14;s14;s14;s16;s17;s18s19;s9;s10;s12;s11;s11;s13;s16;s17;s5;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28304.inp" -scrdir="/scratch/" chk=000220476.chk nprocshared=4 mem=7GB #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 000220476 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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 R33 R34 1 1 2 2 3 4 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 13 14 14 14 16 16 17 17 18 18 19 19 20 6 11 7 11 15 5 13 15 29 7 9 10 9 12 13 21 12 22 24 25 23 26 15 16 17 18 27 19 28 20 30 20 31 32 1.3896 1.4646 1.3883 1.4668 1.2035 1.3667 1.3067 1.4332 1.0278 1.4274 1.3743 1.3768 1.4228 1.4008 1.4767 1.0922 1.4126 1.0858 1.0978 1.0978 1.0895 1.1 1.5017 1.4002 1.4003 1.398 1.091 1.3977 1.0902 1.399 1.0896 1.3993 1.0894 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 6 7 5 4 4 15 1 1 7 2 2 6 9 9 12 6 6 8 7 7 12 1 1 1 2 2 24 8 8 10 4 4 8 15 15 16 3 3 5 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 11 11 13 15 29 29 7 9 9 6 10 10 12 13 13 8 21 21 12 22 22 2 24 25 24 25 25 10 23 23 8 26 26 16 17 17 5 14 14 18 27 27 19 28 28 20 30 30 20 31 31 19 32 32 106.0691 105.9589 119.3723 118.5956 121.7962 119.6017 109.8269 127.8286 122.3445 110.0045 128.0612 121.9343 121.2715 120.516 118.2124 116.1328 122.5836 121.2837 116.1722 122.2508 121.5769 108.1407 107.9206 107.9207 107.8298 107.8302 116.92 122.1446 120.0063 117.8491 119.0292 125.8381 115.1327 119.1007 120.1503 120.7082 123.9691 125.4815 110.5481 119.4689 120.1973 120.3315 119.4868 120.2871 120.222 120.0778 119.8579 120.0632 120.0649 119.9006 120.0339 120.1916 119.9078 119.9 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 11 11 6 6 6 11 11 7 7 7 13 13 5 5 4 4 29 29 1 1 9 9 1 1 7 7 2 2 6 6 12 12 13 13 9 9 13 13 9 9 12 12 7 7 22 22 16 16 17 17 15 15 17 17 15 15 16 16 14 14 27 27 14 14 28 28 16 16 30 30 17 17 31 31 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 11 11 11 7 7 11 11 11 5 5 13 13 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 2 24 25 6 10 1 24 25 15 29 8 26 3 14 3 14 2 10 2 10 8 21 8 21 12 22 12 22 6 21 6 21 10 23 10 23 4 26 4 26 8 23 8 23 3 5 3 5 18 27 18 27 19 28 19 28 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 32 0.0038 -179.9994 -0.0049 -116.402 116.3926 -0.0018 -179.9985 0.0042 116.4601 -116.4521 179.0881 0.0207 179.8318 -0.1625 -1.0064 179.3834 178.0819 -1.5283 -0.0013 179.9956 -179.9983 -0.0013 -179.9971 0.0121 -0.0007 -179.9915 179.9962 -0.0014 -0.0001 -179.9978 0.0041 179.9951 179.9881 -0.0209 -0.0058 179.9961 -179.9902 0.0118 0.6446 -179.3605 -179.3709 0.624 0.0036 -179.9983 -179.9987 -0.0006 -71.7623 107.8407 105.932 -74.465 178.1903 -1.2624 0.5092 -178.9435 -178.0033 1.2589 -0.3465 178.9157 -0.3031 -179.9393 179.1489 -0.4873 -0.0226 179.6883 -179.2853 0.4256 -0.0611 -179.7871 179.5744 -0.1516 0.2254 179.9514 -179.4852 0.2409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8252 LenP2D= 26685. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 4.62D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00970 0.01079 0.01218 0.01433 0.01673 0.01699 0.01780 0.01804 0.01938 0.01963 0.02008 0.02020 0.02040 0.02096 0.02098 0.02100 0.02105 0.02110 0.02128 0.02130 0.02144 0.02193 0.02243 0.02331 0.03425 0.04655 0.07348 0.09751 0.11534 0.11813 0.14912 0.15394 0.15896 0.15993 0.15999 0.16000 0.16001 0.16004 0.16027 0.16224 0.20175 0.21883 0.22007 0.22069 0.22444 0.23262 0.23447 0.23630 0.24576 0.24748 0.24796 0.24999 0.26110 0.27456 0.28049 0.32269 0.33709 0.33896 0.33926 0.34392 0.34568 0.34703 0.34817 0.34863 0.34876 0.34893 0.34980 0.35221 0.35357 0.35565 0.37959 0.38912 0.40427 0.41857 0.42338 0.42505 0.43236 0.44359 0.44858 0.45726 0.45869 0.46272 0.46567 0.48041 0.48205 0.51208 0.52802 0.65352 0.84587 RFO step: Lambda=-2.60033351D-07. 1 2 3 0.00224250 0.00000270 0.00000000 0.00000100 0.00000046 0.00000046 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 R33 R34 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 A52 A53 A54 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 D71 D72 D73 D74 2.67764 2.80488 2.66825 2.81854 2.38136 2.61130 2.49113 2.66410 1.94853 2.67764 2.62442 2.63928 2.71034 2.68872 2.76845 2.06437 2.68163 2.06444 2.08528 2.08492 2.07150 2.09795 2.84962 2.68136 2.68531 2.66397 2.06905 2.66891 2.07329 2.67495 2.06995 2.67186 2.07020 2.07038 1.84850 1.84331 2.04623 2.10619 2.10191 2.07258 1.92204 2.22408 2.13707 1.93140 2.22603 2.12576 2.10198 2.10501 2.07619 2.03863 2.14812 2.09643 2.03657 2.11933 2.12729 1.87950 1.90580 1.90564 1.89877 1.89903 1.97285 2.12636 2.08155 2.07527 2.11273 2.13664 2.03381 2.04531 2.15689 2.08041 2.14976 2.14191 1.99127 2.10172 2.06247 2.11896 2.09966 2.10810 2.07424 2.09685 2.09187 2.09446 2.09661 2.09179 2.09469 2.09083 2.09719 2.09509 -0.00579 3.13609 0.00856 -2.05042 2.06777 0.00475 -3.13707 -0.00817 2.05534 -2.07164 3.08372 0.01910 3.13282 -0.00528 -0.08740 3.07776 2.97849 -0.13954 0.00065 -3.14073 -3.14121 0.00060 3.14074 -0.00167 -0.00053 3.14024 -3.14158 0.00014 -0.00024 3.14148 0.00016 -3.14064 -3.14136 0.00103 0.00017 3.14122 -3.14149 -0.00045 0.00615 -3.13875 -3.13537 0.00292 -0.00013 -3.14118 3.14133 0.00029 -0.40691 2.71124 2.69800 -0.46703 3.13111 -0.00161 0.02452 -3.10820 -3.12462 -0.03587 -0.02040 3.06835 -0.00991 3.13486 3.12252 -0.01589 0.00168 3.12852 -3.08808 0.03875 -0.00907 -3.13771 3.12934 0.00070 0.01316 -3.14138 -3.11365 0.01500 0.00003 0.00003 0.00007 -0.00003 -0.00007 -0.00007 0.00006 -0.00006 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00005 -0.00007 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00011 0.00009 0.00001 0.00009 -0.00010 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00003 -0.00004 0.00003 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 0.00001 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 -0.00002 -0.00004 -0.00005 0.00000 0.00004 0.00005 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00005 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00003 -0.00008 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00011 -0.00006 -0.00002 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00009 0.00001 -0.00002 0.00001 -0.00004 0.00007 -0.00003 -0.00014 0.00014 -0.00001 -0.00011 -0.00004 0.00014 0.00001 -0.00008 0.00007 -0.00001 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00005 0.00004 -0.00007 -0.00003 -0.00012 -0.00004 -0.00004 0.00007 0.00003 0.00011 -0.00022 -0.00001 0.00057 0.00017 -0.00029 -0.00030 -0.00051 -0.00051 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00027 0.00011 -0.00027 0.00011 0.00003 0.00003 0.00000 0.00000 0.00100 0.00100 0.00060 0.00060 0.00007 -0.00017 0.00044 0.00021 0.00006 -0.00004 -0.00035 -0.00045 -0.00027 -0.00019 -0.00003 0.00005 0.00008 0.00004 0.00018 0.00014 -0.00001 0.00014 -0.00009 0.00006 0.00010 -0.00005 0.00014 -0.00002 0.00010 0.00015 0.00025 -0.00007 -0.00019 -0.00021 0.00010 -0.00013 0.00005 -0.00013 0.00001 0.00001 0.00014 0.00007 -0.00023 0.00001 0.00000 0.00002 0.00009 0.00003 0.00000 0.00011 0.00011 -0.00015 0.00004 -0.00004 0.00005 0.00009 0.00003 0.00004 0.00002 0.00004 -0.00001 0.00001 -0.00015 -0.00010 -0.00019 0.00007 -0.00005 0.00001 0.00010 -0.00006 -0.00004 0.00001 -0.00007 0.00006 -0.00007 -0.00011 0.00018 0.00006 0.00016 -0.00022 0.00002 0.00007 -0.00009 0.00013 0.00001 0.00000 0.00011 0.00012 -0.00034 -0.00002 0.00007 -0.00005 0.00020 -0.00036 0.00017 -0.00016 0.00023 -0.00004 0.00044 -0.00031 -0.00013 0.00007 0.00011 -0.00018 0.00002 0.00041 -0.00043 0.00006 -0.00007 0.00000 0.00001 -0.00017 0.00016 -0.00011 -0.00004 0.00015 -0.00067 -0.00047 0.00101 0.00080 0.00122 0.00059 0.00045 -0.00099 -0.00084 -0.00112 0.00015 -0.00027 0.00210 -0.00108 0.00038 0.00016 0.00079 0.00057 0.00005 0.00018 -0.00014 -0.00001 -0.00027 0.00003 -0.00005 0.00025 0.00010 0.00012 -0.00005 -0.00004 0.00017 -0.00012 0.00027 -0.00002 -0.00024 -0.00008 -0.00034 -0.00018 -0.00180 0.00119 -0.00171 0.00129 0.00018 0.00002 0.00016 0.00000 0.00052 0.00075 0.00130 0.00153 -0.00006 0.00042 -0.00081 -0.00033 -0.00012 -0.00012 0.00068 0.00067 0.00049 0.00042 0.00000 -0.00007 -0.00023 0.00000 -0.00025 -0.00001 -0.00004 -0.00031 0.00004 -0.00023 -0.00009 0.00018 -0.00032 -0.00006 0.00008 0.00011 0.00020 -0.00007 -0.00015 -0.00016 0.00009 -0.00012 0.00002 -0.00009 0.00001 0.00001 0.00011 0.00005 -0.00018 0.00001 0.00000 0.00001 0.00007 0.00002 0.00000 0.00008 0.00003 -0.00012 0.00002 -0.00004 0.00004 0.00007 0.00003 0.00003 0.00001 0.00004 -0.00001 0.00000 -0.00013 -0.00009 -0.00009 0.00001 -0.00006 0.00007 0.00008 -0.00005 -0.00004 0.00001 -0.00006 0.00005 -0.00005 -0.00009 0.00014 0.00004 0.00013 -0.00017 0.00001 0.00006 -0.00007 0.00012 0.00000 -0.00002 0.00008 0.00009 -0.00026 -0.00001 0.00005 -0.00004 0.00016 -0.00029 0.00013 -0.00031 0.00037 -0.00005 0.00033 -0.00034 0.00002 0.00008 0.00003 -0.00011 0.00001 0.00039 -0.00040 0.00004 -0.00004 0.00000 0.00002 -0.00015 0.00013 -0.00009 -0.00004 0.00014 -0.00061 -0.00043 0.00094 0.00077 0.00110 0.00055 0.00041 -0.00092 -0.00081 -0.00101 -0.00007 -0.00028 0.00267 -0.00091 0.00009 -0.00014 0.00028 0.00005 0.00004 0.00017 -0.00014 0.00000 -0.00024 0.00003 -0.00003 0.00024 0.00008 0.00012 -0.00008 -0.00004 0.00016 -0.00011 0.00026 0.00000 -0.00026 -0.00009 -0.00036 -0.00019 -0.00208 0.00130 -0.00198 0.00140 0.00021 0.00004 0.00017 0.00000 0.00152 0.00176 0.00190 0.00214 0.00001 0.00025 -0.00037 -0.00012 -0.00005 -0.00016 0.00033 0.00022 0.00023 0.00023 -0.00003 -0.00002 -0.00015 0.00004 -0.00007 0.00013 -0.00005 -0.00016 -0.00005 -0.00017 0.00001 0.00013 -0.00019 -0.00007 2.67772 2.80499 2.66845 2.81846 2.38120 2.61114 2.49122 2.66398 1.94855 2.67755 2.62442 2.63928 2.71045 2.68877 2.76826 2.06437 2.68163 2.06445 2.08534 2.08495 2.07150 2.09803 2.84965 2.68123 2.68533 2.66394 2.06909 2.66897 2.07332 2.67497 2.06997 2.67190 2.07019 2.07039 1.84836 1.84321 2.04614 2.10620 2.10185 2.07265 1.92212 2.22404 2.13703 1.93141 2.22597 2.12581 2.10193 2.10492 2.07633 2.03867 2.14825 2.09626 2.03658 2.11938 2.12722 1.87962 1.90580 1.90563 1.89885 1.89912 1.97260 2.12635 2.08160 2.07523 2.11289 2.13635 2.03394 2.04500 2.15726 2.08037 2.15009 2.14156 1.99129 2.10179 2.06251 2.11885 2.09967 2.10849 2.07384 2.09689 2.09182 2.09447 2.09663 2.09164 2.09482 2.09074 2.09715 2.09522 -0.00640 3.13566 0.00951 -2.04965 2.06888 0.00530 -3.13666 -0.00909 2.05454 -2.07266 3.08364 0.01883 3.13549 -0.00618 -0.08731 3.07761 2.97877 -0.13949 0.00069 -3.14056 -3.14134 0.00059 3.14050 -0.00164 -0.00056 3.14048 -3.14151 0.00025 -0.00032 3.14144 0.00032 -3.14074 -3.14110 0.00103 -0.00008 3.14113 3.14134 -0.00063 0.00407 -3.13745 -3.13735 0.00432 0.00008 -3.14114 3.14150 0.00028 -0.40539 2.71300 2.69990 -0.46489 3.13111 -0.00136 0.02416 -3.10832 -3.12467 -0.03603 -0.02007 3.06857 -0.00968 3.13510 3.12250 -0.01591 0.00153 3.12856 -3.08815 0.03888 -0.00912 -3.13787 3.12928 0.00053 0.01317 -3.14125 -3.11384 0.01493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000026 0.008836 0.002242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.718068e-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 R33 R34 1 1 2 2 3 4 4 5 5 6 6 7 8 8 8 9 10 10 11 11 12 13 14 14 14 16 16 17 17 18 18 19 19 20 6 11 7 11 15 5 13 15 29 7 9 10 9 12 13 21 12 22 24 25 23 26 15 16 17 18 27 19 28 20 30 20 31 32 1.4169 1.4843 1.412 1.4915 1.2602 1.3818 1.3182 1.4098 1.0311 1.4169 1.3888 1.3966 1.4343 1.4228 1.465 1.0924 1.4191 1.0925 1.1035 1.1033 1.0962 1.1102 1.508 1.4189 1.421 1.4097 1.0949 1.4123 1.0971 1.4155 1.0954 1.4139 1.0955 1.0956 -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 = 0.0001|-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 = -0.0001|-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 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 A52 A53 A54 6 7 5 4 4 15 1 1 7 2 2 6 9 9 12 6 6 8 7 7 12 1 1 1 2 2 24 8 8 10 4 4 8 15 15 16 3 3 5 14 14 18 14 14 19 16 16 20 17 17 20 18 18 19 1 2 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 11 11 13 15 29 29 7 9 9 6 10 10 12 13 13 8 21 21 12 22 22 2 24 25 24 25 25 10 23 23 8 26 26 16 17 17 5 14 14 18 27 27 19 28 28 20 30 30 20 31 31 19 32 32 105.911 105.6136 117.2404 120.6757 120.4304 118.7502 110.1246 127.4305 122.4448 110.6609 127.5422 121.7969 120.4348 120.6082 118.957 116.8049 123.0785 120.1166 116.6867 121.4285 121.8848 107.6874 109.1943 109.1854 108.7914 108.8064 113.0362 121.8317 119.264 118.9043 121.0505 122.4207 116.5285 117.1876 123.5807 119.199 123.172 122.7221 114.0914 120.4196 118.171 121.4074 120.3018 120.7852 118.8453 120.1409 119.855 120.0038 120.1267 119.8509 120.017 119.7958 120.1604 120.0397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 D71 D72 D73 11 11 6 6 6 11 11 7 7 7 13 13 5 5 4 4 29 29 1 1 9 9 1 1 7 7 2 2 6 6 12 12 13 13 9 9 13 13 9 9 12 12 7 7 22 22 16 16 17 17 15 15 17 17 15 15 16 16 14 14 27 27 14 14 28 28 16 16 30 30 17 17 31 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 11 11 11 7 7 11 11 11 5 5 13 13 15 15 15 15 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 2 24 25 6 10 1 24 25 15 29 8 26 3 14 3 14 2 10 2 10 8 21 8 21 12 22 12 22 6 21 6 21 10 23 10 23 4 26 4 26 8 23 8 23 3 5 3 5 18 27 18 27 19 28 19 28 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 -0.3315 179.6848 0.4907 -117.4804 118.4747 0.2719 -179.741 -0.4682 117.7626 -118.6965 176.684 1.0945 179.4971 -0.3023 -5.0075 176.3425 170.6549 -7.995 0.0375 -179.9505 -179.9779 0.0341 179.9513 -0.0958 -0.0305 179.9224 -179.9995 0.0078 -0.0137 179.9936 0.009 -179.9453 -179.9867 0.0589 0.0099 179.9786 180.0057 -0.0256 0.3521 -179.8371 -179.6437 0.1671 -0.0076 -179.9764 179.9852 0.0164 -23.3143 155.3426 154.5841 -26.759 179.3992 -0.0924 1.4049 -178.0867 -179.0274 -2.0551 -1.1689 175.8033 -0.5675 179.6145 178.9074 -0.9106 0.0963 179.2508 -176.9342 2.2203 -0.5199 -179.7775 179.2978 0.0402 0.7538 -179.9876 -178.3993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:20,18,19,16,17,12,10,9,13,11,8,14,7,6,15,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32OOO1N2NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s2s6;;s6s8;s7;s1s2;s8s10;s4s8;;s3s5s14;s14;s14;s16;s17;s18s19;s9;s10;s12;s11;s11;s13;s16;s17;s5;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373682 0.000000 6.753510 8.457112 0.000000 5.235049 6.342191 2.767274 0.000000 6.580240 7.693311 2.330265 1.366747 0.000000 1.389615 2.306672 6.157066 4.203607 5.570353 0.000000 2.305245 1.388289 7.314659 5.038799 6.371657 1.427428 0.000000 3.712297 4.137288 5.002039 2.400144 3.662932 2.373918 2.765591 0.000000 2.482405 3.610589 4.869745 2.834480 4.200649 1.374322 2.454672 1.422764 0.000000 3.609745 2.485916 7.432206 4.859045 6.078700 2.451994 1.376820 2.462345 2.890977 0.000000 1.464587 1.466833 8.178042 6.462105 7.826682 2.280949 2.280076 4.594500 3.629439 3.632284 0.000000 4.128279 3.705231 6.350571 3.652241 4.777602 2.755473 2.367830 1.400790 2.460808 1.412568 4.586563 0.000000 4.989999 5.613917 4.072179 1.306656 2.308078 3.741253 4.241069 1.476715 2.517668 3.789687 6.009278 2.469555 0.000000 8.670673 10.016618 2.408679 3.691541 2.412486 7.813374 8.728914 6.061982 6.442435 8.490125 10.010216 7.186464 4.717962 0.000000 7.187193 8.622470 1.203528 2.407733 1.433209 6.380972 7.374109 4.805704 5.020836 7.266385 8.545554 6.043046 3.605706 1.501711 0.000000 9.482607 10.855121 3.163615 4.619632 3.393678 8.657828 9.579435 6.939905 7.302930 9.341800 10.827353 8.043485 5.611655 1.400187 2.502182 0.000000 9.394152 10.636447 3.392477 4.391691 3.119349 8.490925 9.331782 6.649530 7.133303 9.007149 10.697473 7.679031 5.276346 1.400262 2.515592 2.433868 0.000000 10.857540 12.176439 4.467783 5.892989 4.594156 10.001194 10.877430 8.190143 8.638314 10.561697 12.192688 9.224369 6.804535 2.416788 3.786601 1.397997 2.803051 0.000000 10.780666 11.983180 4.631207 5.717286 4.396888 9.857934 10.661463 7.947364 8.496276 10.269054 12.078099 8.910740 6.532838 2.416803 3.795265 2.803301 1.397684 2.425704 0.000000 11.445723 12.692975 5.066174 6.354715 4.999985 10.540600 11.368267 8.634455 9.166308 10.982364 12.765167 9.613299 7.202482 2.787962 4.289194 2.423180 2.423058 1.398954 1.399309 0.000000 2.820327 4.473611 4.014368 2.542216 3.827216 2.167558 3.457306 2.197942 1.092185 3.983143 4.190961 3.452841 2.760621 5.850456 4.368099 6.691722 6.612198 8.057125 7.991443 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3.434441 6.385080 8.753708 6.361029 10.988737 10.791134 4.088324 4.343854 0.000000 7.340207 8.179324 3.247593 2.101435 1.031116 6.187546 6.784469 3.987502 4.846929 6.257979 8.503206 4.868706 2.523480 2.569900 2.109283 3.901157 2.572095 4.866931 3.887767 4.863959 4.666822 7.038958 4.695169 9.123892 9.135737 2.308823 4.405208 2.118686 0.000000 11.890074 13.394916 4.941012 7.053101 5.823730 11.137150 12.106524 9.443544 9.769758 11.886423 13.296485 10.577104 8.106608 3.445531 4.671835 2.173597 3.921551 1.095372 3.440870 2.180422 9.070265 12.771435 10.534110 13.756599 13.885173 8.161712 2.525661 5.017287 5.882652 0.000000 11.557659 12.438837 5.820944 6.317015 4.992749 10.461653 11.046275 8.281144 9.117276 10.419060 12.759913 9.016151 6.840291 3.448564 4.753331 3.921323 2.176007 3.441234 1.095501 2.179198 8.808962 11.077880 8.611873 13.448551 13.276621 6.397751 5.015657 2.487215 4.405353 4.347116 0.000000 12.777366 13.964861 6.174237 7.569192 6.198182 11.825607 12.596974 9.814658 10.438535 12.132309 14.097165 10.739699 8.369380 3.934548 5.440685 3.441309 3.441534 2.182291 2.179522 1.095599 9.929291 12.891599 10.467913 14.679553 14.656569 8.124165 4.358830 4.335661 5.877721 2.513724 2.510414 0.000000 1.3096833 0.1008405 0.0943500 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 10440 NPrTT= 54412 LenC2= 8190 LenP2D= 26450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 208 208 208 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -912.439561924561 -912.331399901429 0.108162023133 -912.654757704009 -0.323357802581 -912.694491959041 -0.039734255032 -912.737306542985 -0.042814583944 -912.743295921731 -0.005989378746 -912.743956461652 -0.000660539921 -912.743996149909 -0.000039688257 -912.744011908158 -0.000015758249 -912.744016251930 -0.000004343772 -912.744015017317 0.000001234614 -912.744016581142 -0.000001563826 -912.744016565227 0.000000015915 -912.744016595209 -0.000000029982 -912.744016597027 -0.000000001818 -912.744016597089 -0.000000000062 -912.744016597073 0.000000000015 -912.744016597 17 9.093313194662e+02 -4.794315733954e+03 1.640082513868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97898125e-01 -1.65048673e+00 5.90826998e-01 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002540575 0.014187577 -0.005012212 0.014070085 -0.006868266 0.002534907 0.022462251 0.068938838 -0.020461753 0.001409732 0.003104579 -0.001396588 -0.007164970 0.009167432 -0.004533153 0.003753668 -0.014277229 0.005031074 -0.010407005 0.010331189 -0.003754983 -0.020220286 -0.001040786 0.000365227 -0.005390410 0.006299935 -0.002300052 -0.001210535 -0.008247440 0.002862643 0.005322305 0.005087921 -0.001715331 0.004978601 -0.009934390 0.003594113 0.017940341 0.003216495 -0.000996309 0.010089501 0.004596323 -0.000323525 -0.013511798 -0.073451057 0.022879786 0.000259244 0.006228579 0.006165189 0.003933411 -0.005230106 -0.005353161 -0.005420603 0.004386785 0.008342459 -0.005020109 -0.006620359 -0.007159038 -0.011227186 -0.003784452 0.000307586 -0.001372189 -0.001261557 0.000437886 0.003355352 -0.002798109 0.001003721 -0.003258381 -0.003458830 0.001209804 0.006110273 0.004124675 -0.002286779 0.006109168 0.004679830 -0.000719901 -0.006164153 -0.003865704 0.001213308 0.001663464 0.001902599 0.001524340 0.002367531 -0.001094583 -0.002770777 -0.003012973 -0.001975795 0.000884182 -0.002343649 0.001230460 0.003047989 -0.001829714 -0.002491105 -0.002865824 -0.003730394 -0.001083447 0.000245170 0.073451057 0.012479076 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -912.758791439774 -912.758851139040 -0.000059699266 -912.758846117263 0.000005021778 -912.758851894149 -0.000005776886 -912.758851983964 -0.000000089815 -912.758852015754 -0.000000031790 -912.758852017345 -0.000000001591 -912.758852017422 -0.000000000077 -912.758852017417 0.000000000006 -912.758852017419 -0.000000000002 -912.758852017 10 9.084776431747e+02 -4.765543809091e+03 1.626178895286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820341 -18.815900 -18.738586 -14.068025 -14.045176 -10.023778 -10.008215 -9.979755 -9.977247 -9.949606 -9.931234 -9.930221 -9.927059 -9.924096 -9.922508 -9.922122 -9.921388 -9.919100 -9.916827 -9.916131 -1.036235 -0.966889 -0.953148 -0.921582 -0.804991 -0.793389 -0.776608 -0.713200 -0.698575 -0.691727 -0.688897 -0.639811 -0.605100 -0.578149 -0.571020 -0.560673 -0.553039 -0.537880 -0.502312 -0.485121 -0.476690 -0.467531 -0.462130 -0.446671 -0.437269 -0.416879 -0.404608 -0.402787 -0.393184 -0.391527 -0.386482 -0.373400 -0.367499 -0.359077 -0.351609 -0.345341 -0.325728 -0.324056 -0.323413 -0.319793 -0.317590 -0.312965 -0.288414 -0.244105 -0.241159 -0.238789 -0.237094 -0.213201 -0.205716 -0.184856 -0.092979 -0.066143 -0.052244 -0.041947 -0.002746 0.010817 0.019619 0.040505 0.047167 0.068144 0.082201 0.094019 0.096041 0.098221 0.102382 0.118346 0.120935 0.124594 0.132906 0.145579 0.149740 0.155665 0.170816 0.173476 0.182017 0.185960 0.193840 0.202456 0.206075 0.219761 0.227279 0.233424 0.239207 0.249008 0.251109 0.257947 0.261206 0.265734 0.277140 0.278079 0.285425 0.293207 0.296316 0.309499 0.322349 0.326933 0.331728 0.335804 0.346772 0.349753 0.356914 0.362424 0.367767 0.368778 0.373252 0.376393 0.382304 0.389696 0.392961 0.398604 0.403089 0.408337 0.414295 0.416486 0.421501 0.426038 0.434073 0.441046 0.444074 0.454847 0.463487 0.468187 0.476035 0.491667 0.514235 0.528938 0.551025 0.555209 0.559791 0.591956 0.597654 0.607953 0.611580 0.616267 0.619060 0.638011 0.646748 0.652310 0.672588 0.702356 0.729659 0.739041 0.746770 0.754138 0.766633 0.794775 0.806046 0.817643 0.821673 0.833872 0.855314 0.864072 0.901301 0.919477 0.925557 0.936946 0.944661 0.955718 0.966439 0.977975 0.979888 1.030240 1.034769 1.055690 1.064943 1.069754 1.081409 1.112467 1.132443 1.138929 1.158387 1.162680 1.200326 1.218253 1.246510 1.298055 1.308721 1.374396 1.415847 1.472616 1.537007 1.686948 1.734150 1.750108 22.254752 22.267733 22.447321 22.486238 22.499996 22.540884 22.552079 22.570874 22.576344 22.642629 22.650807 22.663915 22.701243 22.760141 22.765158 31.426715 31.536566 41.521099 41.535603 41.554677 29.116347 29.116300 29.117349 22.044989 22.046553 15.959638 15.956830 15.954153 15.953778 15.953778 15.954102 15.955236 15.954992 15.955038 15.955906 15.956217 15.955493 15.955822 15.954617 15.953811 2.309996 2.227301 2.816925 2.420952 1.693332 1.553624 1.833215 1.712621 1.691273 1.714459 1.643645 1.729348 1.810460 1.673827 1.650795 1.571369 1.557175 1.707880 1.369931 1.323774 1.640079 1.192332 1.450587 1.553361 1.518089 1.394538 1.258551 1.327221 1.545011 1.448258 1.217797 1.818922 1.104643 2.117279 1.608895 1.210191 1.517723 1.834689 2.438186 1.579393 1.738648 1.424716 1.511206 1.408584 1.413078 1.468135 1.643029 1.764934 2.384153 1.923742 1.725602 1.687715 1.386091 1.576331 1.810001 1.944097 2.135043 1.633322 2.235835 2.036255 1.823530 1.706882 1.249441 1.397122 1.830535 1.546190 1.217149 1.602070 1.356210 1.298142 1.635780 1.359216 1.724598 1.666184 1.750837 1.718714 1.961723 1.024815 1.305540 1.467217 1.021777 1.662577 1.660389 1.551158 1.502815 1.791146 1.444065 1.335486 1.736632 1.574424 1.740500 1.480543 1.361376 1.352596 1.813492 1.451870 1.398975 1.577286 1.813439 1.867125 2.046926 2.071117 1.655941 1.656135 1.434099 2.169020 1.534698 1.963345 1.753119 1.869765 1.816424 2.119135 2.120359 2.177024 1.640579 1.742166 1.980070 2.133594 1.532185 2.722534 2.193201 1.782643 1.614244 1.507478 2.372877 2.877694 2.055099 2.104515 2.460448 2.150093 2.477756 2.911896 2.927576 2.792028 1.951818 2.620743 2.167534 2.133806 2.638577 2.691057 2.193752 2.314192 2.653538 2.319593 2.435304 2.621282 2.732249 2.656819 2.726694 2.771606 2.654263 2.752634 2.889829 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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 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|32 H 1S|2S 1.13241 0.85925 0.95441 0.90876 0.95687 1.11941 1.33017 0.17065 0.35979 0.47007 1.13242 0.85925 0.95469 0.90847 1.07828 1.00538 1.32138 0.31440 0.21710 0.46729 1.13254 0.85915 0.97795 0.85547 1.31362 1.04597 1.01009 0.43623 0.22606 0.36703 1.15988 0.83011 0.90004 0.78126 0.83356 1.16273 0.86979 -0.05380 0.19543 0.26356 1.15922 0.83104 0.83395 0.73426 0.91047 0.99340 1.17958 0.12162 0.18199 0.46984 1.17439 0.81391 0.77270 0.31345 0.94177 0.77346 0.84714 -0.08457 0.01450 0.21240 1.17440 0.81396 0.77513 0.31297 0.74823 0.96489 0.84535 0.01357 -0.02589 0.20356 1.17436 0.81402 0.75711 0.40664 0.89980 0.91156 0.79547 -0.13096 -0.34416 0.21070 1.17429 0.81405 0.74487 0.58948 0.91152 0.94004 0.78695 0.12534 0.17905 0.21876 1.17432 0.81416 0.74662 0.53621 0.92480 0.91370 0.79865 0.06939 0.10700 0.24567 1.17462 0.81399 0.77807 0.62038 0.76336 0.70315 1.02501 0.05573 0.05586 0.21200 1.17437 0.81410 0.74931 0.55808 0.90864 0.92775 0.77432 0.10204 0.12277 0.26021 1.17436 0.81410 0.76524 0.52011 0.91347 0.89745 0.79280 0.06303 0.20644 0.24491 1.17437 0.81395 0.75471 0.46356 0.89828 0.89668 0.80833 -0.06137 -0.15358 0.14589 1.17451 0.81404 0.79066 0.22838 0.89709 0.84872 0.74781 0.10891 0.04320 0.17397 1.17441 0.81403 0.75608 0.56490 0.91449 0.91995 0.76963 0.03635 0.18530 0.21489 1.17439 0.81405 0.75119 0.55628 0.92749 0.88738 0.79595 0.12668 0.10843 0.21843 1.17442 0.81415 0.75687 0.52352 0.92778 0.89665 0.78002 0.06118 0.06557 0.21733 1.17442 0.81415 0.75606 0.52026 0.90982 0.90743 0.78717 -0.01516 0.15984 0.21815 1.17444 0.81417 0.75894 0.52442 0.93797 0.88664 0.77138 0.14058 0.02564 0.19143 0.50420 0.19067 0.51081 0.23613 0.51478 0.25791 0.51416 0.24546 0.51418 0.24528 0.51354 0.27969 0.50995 0.21607 0.51678 0.26007 0.49408 0.21861 0.51511 0.25069 0.51554 0.25369 0.51524 0.25082 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 32 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.261782 -0.258674 -0.224121 0.057433 -0.415377 0.220851 0.173832 0.505462 -0.484365 -0.330506 -0.202182 -0.391589 -0.391909 0.259187 0.172706 -0.350016 -0.360256 -0.217479 -0.232128 -0.225604 0.305134 0.253059 0.227307 0.240373 0.240542 0.206763 0.273973 0.223155 0.287306 0.234196 0.230769 0.233938 0.00000 -1.30615409e-01 -1.87718193e+00 1.05498442e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3320 -4.7713 0.2682 4.7904 -80.5626 -110.6536 -118.3019 12.6372 -2.0068 2.1969 22.6101 -7.4809 -15.1292 12.6372 -2.0068 2.1969 -53.4122 -31.7287 -6.8169 13.6479 46.5894 2.3265 11.5372 9.2632 1.0796 -21.9185 -10822.7313 -1032.8092 -189.6668 492.7854 -94.1986 -66.5966 -5.8355 45.6526 -15.5559 -2092.4332 -2244.0103 -208.2535 85.5335 33.4661 4.4232 0 -912.758852 5.24E-9 4.305E-5 16.8100598,-5.5618846,-11.2481753,9.395484,-1.4920073,1.6333064 C01 [X(C15H12N2O3)] -0.1306154 -1.8771819 0.1054984 @ -0.000022051 0.000077075 -0.000035990 0.000101180 0.000028340 -0.000026082 -0.000095447 -0.000046578 0.000001398 -0.000124723 0.000030744 -0.000007374 -0.000016087 0.000038906 0.000037445 0.000029407 -0.000052636 0.000012636 -0.000113100 0.000012967 0.000017540 -0.000088421 -0.000026284 0.000069202 0.000027671 0.000043254 0.000007926 0.000008457 -0.000012809 -0.000008185 -0.000017366 -0.000096405 0.000014003 0.000032510 -0.000010035 0.000020356 0.000126322 -0.000023806 -0.000145695 -0.000021187 0.000002160 -0.000036918 0.000122578 0.000045063 0.000026362 0.000095591 -0.000041582 -0.000014895 0.000041939 0.000039637 0.000035533 -0.000005209 0.000001140 0.000000308 -0.000003864 -0.000006067 -0.000030703 -0.000036942 0.000007582 0.000007656 -0.000013769 -0.000010199 -0.000006459 -0.000004369 -0.000003509 0.000005845 0.000002011 -0.000000005 0.000011148 0.000005972 0.000012122 0.000006760 0.000007706 0.000010650 0.000005010 -0.000028587 -0.000003841 0.000040442 -0.000010018 0.000014902 -0.000003716 -0.000025776 -0.000036002 -0.000012514 0.000007124 -0.000015171 0.000001046 -0.000000434 0.000009243 -0.000009015 0.000022912 -0.000004091 0.000007293 -0.000004028 0.000015232 0.000009639 256.1720999999999 AuxInfo=1/0/N:20,18,19,16,17,12,10,9,13,11,8,14,7,6,15,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32OOO1N2NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s2s6;;s6s8;s7;s1s2;s8s10;s4s8;;s3s5s14;s14;s14;s16;s17;s18s19;s9;s10;s12;s11;s11;s13;s16;s17;s5;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000220476 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:20,18,19,16,17,12,10,9,13,11,8,14,7,6,15,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32OOO1N2NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s2s6;;s6s8;s7;s1s2;s8s10;s4s8;;s3s5s14;s14;s14;s16;s17;s18s19;s9;s10;s12;s11;s11;s13;s16;s17;s5;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26194.inp" -scrdir="/scratch/" chk=000220476-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 000220476 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000139 0.000041 0.115185 0.029732 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.116082e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1318.1284582450 224 528 224 70 70 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 32 32 32 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 0 256.1720999999999 AuxInfo=1/0/N:20,18,19,16,17,12,10,9,13,11,8,14,7,6,15,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32OOO1N2NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s2s6;;s6s8;s7;s1s2;s8s10;s4s8;;s3s5s14;s14;s14;s16;s17;s18s19;s9;s10;s12;s11;s11;s13;s16;s17;s5;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402680 0.000000 6.994850 8.678599 0.000000 5.305673 6.422300 2.809159 0.000000 6.677036 7.774552 2.349378 1.381843 0.000000 1.416945 2.326639 6.363502 4.260960 5.640682 0.000000 2.323154 1.411977 7.490173 5.091090 6.420677 1.416946 0.000000 3.765223 4.194548 5.108063 2.424094 3.673287 2.404635 2.797009 0.000000 2.515657 3.645900 5.048594 2.877141 4.258552 1.388780 2.459242 1.434252 0.000000 3.648182 2.519442 7.569304 4.904269 6.102009 2.458421 1.396645 2.483529 2.897954 0.000000 1.484276 1.491505 8.431498 6.551589 7.933415 2.316018 2.313418 4.664825 3.676952 3.683825 0.000000 4.182900 3.751956 6.462821 3.696976 4.791162 2.781293 2.396781 1.422808 2.479695 1.419059 4.653095 0.000000 5.025880 5.659270 4.118965 1.318247 2.305397 3.758769 4.261378 1.464999 2.518530 3.805929 6.064170 2.487761 0.000000 8.857229 10.163925 2.432357 3.745339 2.448869 7.958320 8.835379 6.116352 6.570514 8.550237 10.200931 7.227705 4.749090 0.000000 7.372403 8.771675 1.260159 2.425846 1.409782 6.524363 7.479650 4.849088 5.143754 7.326166 8.736328 6.079853 3.604933 1.507955 0.000000 9.764408 11.236580 2.882793 4.890543 3.696507 8.980154 9.947425 7.294834 7.607844 9.753235 11.158411 8.464259 5.983052 1.418912 2.498495 0.000000 9.534535 10.595568 3.693789 4.282227 2.927521 8.506941 9.222026 6.445613 7.133641 8.751954 10.796902 7.370991 5.007910 1.421005 2.581396 2.449455 0.000000 11.144365 12.552915 4.280179 6.154690 4.872492 10.320707 11.237932 8.531093 8.939422 10.959854 12.525687 9.628143 7.160201 2.454829 3.807884 1.409714 2.826190 0.000000 10.946099 11.985802 4.864504 5.686349 4.321381 9.914672 10.604593 7.820856 8.542424 10.082961 12.207567 8.686591 6.371592 2.457461 3.864646 2.825985 1.412324 2.447813 0.000000 11.684817 12.898505 5.103169 6.491213 5.126441 10.743886 11.538051 8.764317 9.355943 11.111083 13.009952 9.729494 7.328955 2.838949 4.345257 2.448463 2.449129 1.415522 1.413885 0.000000 2.853949 4.511977 4.213227 2.568993 3.893468 2.185895 3.463076 2.196080 1.092416 3.990265 4.240248 3.467438 2.746541 6.004612 4.518604 6.927844 6.732827 8.298637 8.139012 8.835565 0.000000 4.498465 2.832874 8.586002 5.867066 6.992175 3.453160 2.176065 3.479629 3.990357 1.092456 4.226451 2.201119 4.687997 9.428000 8.269921 10.661615 9.529430 11.824191 10.818413 11.897936 5.082699 0.000000 5.278207 4.671413 6.804630 4.002788 4.852505 3.877386 3.392585 2.179647 3.466863 2.172353 5.690346 1.096192 2.687738 7.201908 6.228655 8.488451 7.157361 9.548546 8.391667 9.507960 4.364918 2.526153 0.000000 2.120783 2.121930 8.925603 7.165674 8.537868 3.041547 3.037027 5.342094 4.338573 4.342995 1.103480 5.329595 6.715990 10.770742 9.292634 11.652810 11.444935 13.034027 12.851497 13.589691 4.827739 4.809758 6.346106 0.000000 2.120530 2.121983 8.977527 7.175086 8.545856 3.048465 3.043744 5.352954 4.347795 4.351660 1.103295 5.340183 6.727626 10.771581 9.312660 11.743641 11.338551 13.106547 12.747336 13.571888 4.836643 4.817419 6.357301 1.840582 0.000000 5.946062 6.249777 4.743151 2.130619 2.562589 4.602330 4.838962 2.198088 3.493544 4.079779 6.851254 2.661637 1.110185 4.829436 3.969865 6.132426 4.803325 7.165771 6.071605 7.142164 3.842990 4.771191 2.386537 7.506911 7.519775 0.000000 9.468481 11.102375 2.549209 4.970649 3.980203 8.811525 9.875790 7.354202 7.479335 9.820561 10.896767 8.607428 6.161144 2.163097 2.651626 1.094894 3.431526 2.189696 3.920471 3.449777 6.697487 10.779372 8.754468 11.320506 11.490989 6.476542 0.000000 9.092001 9.974073 4.028736 3.908906 2.675981 7.987400 8.590417 5.837307 6.652340 8.030214 10.279912 6.645579 4.417144 2.195192 2.834299 3.450432 1.097139 3.922088 2.166446 3.434440 6.385081 8.753709 6.361029 10.988737 10.791135 4.088324 4.343853 0.000000 7.340206 8.179323 3.247594 2.101435 1.031117 6.187546 6.784469 3.987502 4.846929 6.257979 8.503206 4.868705 2.523480 2.569900 2.109283 3.901158 2.572095 4.866932 3.887767 4.863959 4.666822 7.038958 4.695169 9.123891 9.135737 2.308823 4.405208 2.118687 0.000000 11.890075 13.394916 4.941012 7.053101 5.823731 11.137150 12.106524 9.443544 9.769759 11.886424 13.296485 10.577104 8.106608 3.445532 4.671836 2.173597 3.921552 1.095372 3.440871 2.180422 9.070266 12.771435 10.534111 13.756599 13.885174 8.161712 2.525662 5.017287 5.882653 0.000000 11.557659 12.438837 5.820945 6.317015 4.992749 10.461653 11.046275 8.281144 9.117276 10.419061 12.759913 9.016151 6.840291 3.448564 4.753331 3.921323 2.176007 3.441234 1.095501 2.179197 8.808962 11.077880 8.611874 13.448551 13.276621 6.397752 5.015657 2.487215 4.405354 4.347115 0.000000 12.777366 13.964861 6.174237 7.569192 6.198182 11.825607 12.596974 9.814658 10.438535 12.132310 14.097165 10.739699 8.369381 3.934548 5.440686 3.441309 3.441535 2.182291 2.179523 1.095599 9.929291 12.891599 10.467914 14.679553 14.656570 8.124166 4.358830 4.335661 5.877721 2.513723 2.510414 0.000000 C15H12N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:20,18,19,16,17,12,10,9,13,11,8,14,7,6,15,4,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2,18.1/rA:32OOO1N2NC3C3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s1;s2s6;;s6s8;s7;s1s2;s8s10;s4s8;;s3s5s14;s14;s14;s16;s17;s18s19;s9;s10;s12;s11;s11;s13;s16;s17;s5;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3096832 0.1008405 0.0943500 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= 10440 NPrTT= 54412 LenC2= 8190 LenP2D= 26450. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.08D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 208 208 209 209 209 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -912.461366618111 -912.249173140255 0.212193477856 -912.657305606351 -0.408132466096 -912.724153582979 -0.066847976629 -912.750816374587 -0.026662791608 -912.757826904980 -0.007010530393 -912.758649297634 -0.000822392654 -912.758705759926 -0.000056462292 -912.758730136336 -0.000024376409 -912.758732577412 -0.000002441076 -912.758866138221 -0.000133560809 -912.758865941822 0.000000196399 -912.758866433128 -0.000000491306 -912.758866502059 -0.000000068931 -912.758866547765 -0.000000045706 -912.758866549979 -0.000000002214 -912.758866550059 -0.000000000080 -912.758866550099 -0.000000000040 -912.758866550073 0.000000000025 -912.758866550 19 9.084775395256e+02 -4.765543651050e+03 1.626178786729e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237534. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 1.28D+03 2.84D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 4.39D+02 6.95D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 1.55D+00 1.21D-01. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 1.23D-03 3.87D-03. 82 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 3.35D-07 5.39D-05. 18 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 3.28D-11 4.95D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 2.98D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.358 4.693 184.971 3.363 4.965 82.752 714.424 42.946 434.989 5.399 11.131 130.937 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1877.700S Tue Dec 5 20:30:52 2017 -18.82034 -18.81590 -18.73859 -14.06803 -14.04517 -10.02378 -10.00822 -9.97976 -9.97725 -9.94961 -9.93124 -9.93022 -9.92706 -9.92410 -9.92251 -9.92212 -9.92139 -9.91910 -9.91683 -9.91613 -1.03624 -0.96689 -0.95315 -0.92158 -0.80499 -0.79339 -0.77661 -0.71320 -0.69858 -0.69173 -0.68890 -0.63981 -0.60510 -0.57815 -0.57102 -0.56067 -0.55304 -0.53788 -0.50231 -0.48512 -0.47669 -0.46753 -0.46213 -0.44667 -0.43727 -0.41688 -0.40461 -0.40279 -0.39318 -0.39153 -0.38648 -0.37340 -0.36750 -0.35908 -0.35161 -0.34534 -0.32573 -0.32406 -0.32341 -0.31979 -0.31759 -0.31297 -0.28841 -0.24411 -0.24116 -0.23879 -0.23709 -0.21320 -0.20572 -0.18486 -0.09298 -0.06614 -0.05225 -0.04195 -0.00275 0.01082 0.01962 0.04050 0.04716 0.06814 0.08220 0.09402 0.09604 0.09822 0.10238 0.11835 0.12093 0.12459 0.13290 0.14558 0.14974 0.15567 0.17082 0.17348 0.18202 0.18596 0.19384 0.20245 0.20607 0.21976 0.22727 0.23343 0.23921 0.24901 0.25109 0.25794 0.26120 0.26572 0.27714 0.27807 0.28541 0.29319 0.29631 0.30950 0.32234 0.32693 0.33172 0.33579 0.34676 0.34975 0.35691 0.36242 0.36777 0.36877 0.37325 0.37639 0.38230 0.38969 0.39296 0.39860 0.40307 0.40833 0.41430 0.41649 0.42150 0.42603 0.43406 0.44104 0.44407 0.45484 0.46348 0.46818 0.47603 0.49168 0.51424 0.52894 0.55102 0.55521 0.55978 0.59196 0.59766 0.60795 0.61158 0.61627 0.61905 0.63801 0.64674 0.65235 0.67259 0.70235 0.72965 0.73904 0.74677 0.75414 0.76663 0.79477 0.80604 0.81765 0.82168 0.83387 0.85532 0.86407 0.90130 0.91947 0.92556 0.93694 0.94465 0.95572 0.96643 0.97797 0.97988 1.03025 1.03478 1.05569 1.06494 1.06975 1.08141 1.11244 1.13244 1.13893 1.15840 1.16268 1.20033 1.21826 1.24651 1.29805 1.30872 1.37440 1.41586 1.47262 1.53700 1.68696 1.73415 1.75011 22.25475 22.26773 22.44732 22.48624 22.49999 22.54088 22.55208 22.57087 22.57634 22.64263 22.65081 22.66391 22.70124 22.76014 22.76516 31.42671 31.53657 41.52110 41.53560 41.55468 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 32 O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.261773 -0.258662 -0.224109 0.057429 -0.415372 0.220834 0.173835 0.505464 -0.484356 -0.330517 -0.202182 -0.391595 -0.391888 0.259162 0.172673 -0.350026 -0.360238 -0.217467 -0.232149 -0.225592 0.305143 0.253062 0.227302 0.240371 0.240544 0.206755 0.273988 0.223160 0.287306 0.234192 0.230776 0.233932 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 N N C C C C C C C C C C C C C C C -0.261773 -0.258662 -0.224109 0.057429 -0.128067 0.220834 0.173835 0.505464 -0.179213 -0.077455 0.278732 -0.164293 -0.185132 0.259162 0.172673 -0.076038 -0.137078 0.016725 -0.001373 0.008340 0.00000 -1.53152294e-01 1.87051469e+00 -1.72555040e-01 4.13357818e+02 4.69283297e+00 1.84970681e+02 3.36276571e+00 4.96509546e+00 8.27519800e+01 -23.7452 -0.0004 0.0005 0.0008 2.5733 3.6697 8.2633 23.2337 34.1984 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 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|A|A|A -23.3674 23.2258 34.1577 38.7121 61.4322 99.5656 113.7330 173.9821 207.8078 215.1757 216.3674 236.1687 291.4080 351.9967 369.2222 381.7425 403.4055 413.8126 438.6022 478.9056 491.8472 573.6685 606.8626 613.7618 616.8203 629.8470 670.9992 680.6186 683.4824 703.6986 723.3693 763.7265 786.9219 793.2527 808.3427 840.8913 856.7254 871.8074 906.6285 923.8411 934.4090 940.3841 943.4958 979.6370 983.7140 989.3425 1005.3372 1017.0212 1035.2212 1061.9805 1065.9994 1084.9857 1116.5304 1119.7986 1141.8605 1174.3268 1190.2505 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