Gaussian 09 GINC-KIMIK2021 CBGUSER 000190292 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 182.15649999999994 0 1 AuxInfo=1/0/N:13,15,14,12,11,10,9,3,6,8,7,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s5;s1s4;s4;s7s9;s5;s7;s8;s11;s12s14;s3;s3;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28842.inp" -scrdir="/scratch/" chk=000190292.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 000190292 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 14 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 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 15 6 8 3 4 5 6 16 17 8 9 7 11 18 19 10 12 13 10 20 21 14 22 15 23 24 25 26 15 27 28 1.4701 1.2964 1.504 1.3873 1.4376 1.5406 1.1129 1.1088 1.4913 1.4256 1.4199 1.4323 1.1144 1.1151 1.4303 1.4322 1.4991 1.3706 1.09 1.0887 1.372 1.0904 1.3716 1.089 1.0979 1.0982 1.1031 1.4253 1.0887 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 4 2 2 2 6 6 16 2 2 8 2 2 7 1 1 1 3 3 18 5 5 10 1 1 4 4 4 10 7 7 9 5 5 14 7 7 15 8 8 8 24 24 25 11 11 15 12 12 14 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 4 5 5 6 16 17 16 17 17 8 9 9 7 11 11 3 18 19 18 19 19 10 12 12 4 13 13 10 20 20 9 21 21 14 22 22 15 23 23 24 25 26 25 26 26 15 27 27 14 28 28 119.9497 119.4209 120.3673 120.189 112.6274 108.1608 111.2409 109.7063 109.1703 105.6916 118.3937 120.1691 121.4267 118.9462 122.5929 118.461 114.7829 106.7277 108.228 109.8737 110.4522 106.3835 119.5612 119.5249 120.9138 123.4331 118.0437 118.5229 120.6347 119.0974 120.2677 120.4908 118.6838 120.8255 120.9577 118.7406 120.3016 120.5163 118.5644 120.9193 111.3055 111.2691 111.47 108.5553 107.2072 106.8262 120.3474 120.902 118.7507 120.1925 121.007 118.8005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 16 16 16 17 17 17 2 2 9 9 2 2 8 8 2 2 11 11 2 2 7 7 5 5 12 12 5 5 10 10 1 1 1 4 4 4 4 4 20 20 5 5 22 22 7 7 23 23 11 11 27 27 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 6 6 6 8 8 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 3 18 19 4 13 6 16 17 6 16 17 8 9 8 9 7 11 7 11 1 18 19 1 18 19 1 18 19 1 13 1 13 10 20 10 20 10 12 10 12 14 22 14 22 9 21 9 21 15 23 15 23 24 25 26 24 25 26 7 21 7 21 15 27 15 27 14 28 14 28 12 28 12 28 -26.4707 -148.4583 97.3955 -0.2921 179.4887 -26.8626 94.5501 -149.799 154.8707 -83.7166 31.9343 1.74 -179.4202 -179.9902 -1.1503 178.9577 -1.0481 0.7044 -179.3014 38.8593 159.1237 -83.817 -81.67 38.5943 155.6537 162.9467 -76.789 40.2704 13.8648 -165.9151 -164.9598 15.2603 0.8153 -179.002 179.6193 -0.198 0.0792 -179.9116 -179.9153 0.0939 179.8495 -0.2563 -0.1563 179.738 -0.4166 179.59 179.574 -0.4193 0.0356 -179.9886 -179.9551 0.0208 -125.7098 113.0694 -6.0669 54.082 -67.1388 173.7249 -0.0214 179.9718 179.7938 -0.213 0.0882 -179.9452 -179.8044 0.1623 -0.1068 179.9428 179.9179 -0.0325 0.0455 179.9969 -179.9219 0.0296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6365 LenP2D= 21903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.81D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00761 0.01066 0.01365 0.01588 0.01686 0.01711 0.01722 0.01731 0.01929 0.01941 0.02010 0.02018 0.02065 0.02102 0.02161 0.02185 0.02273 0.02322 0.03862 0.04434 0.05563 0.06140 0.07180 0.07503 0.09037 0.09432 0.11751 0.13032 0.14603 0.15998 0.16000 0.16000 0.16000 0.16028 0.16060 0.16170 0.16522 0.20533 0.22002 0.22305 0.22465 0.22718 0.24356 0.24599 0.24768 0.24985 0.25886 0.27681 0.30695 0.31925 0.32087 0.32153 0.32327 0.32649 0.33069 0.33330 0.33941 0.34085 0.34331 0.34835 0.34865 0.34920 0.34942 0.34966 0.35308 0.37156 0.38688 0.39301 0.39719 0.40703 0.41435 0.43209 0.45259 0.48628 0.49746 0.51484 0.64723 RFO step: Lambda=-8.47318363D-07. 1 2 0.00086871 0.00000063 0.00001215 0.00001214 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 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 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 2.81387 2.48746 2.87675 2.67205 2.72205 2.91782 2.09965 2.08633 2.83187 2.71336 2.74445 2.71666 2.08645 2.10142 2.70808 2.70859 2.86801 2.62972 2.06796 2.07175 2.63936 2.06842 2.63786 2.07217 2.08977 2.09227 2.07968 2.70355 2.07024 2.07003 2.03815 2.04299 2.14316 2.09607 1.92893 1.90173 1.95303 1.90925 1.90532 1.86415 2.07817 2.09226 2.11263 2.08117 2.14226 2.05974 1.99422 1.87780 1.87741 1.92793 1.91443 1.86709 2.08079 2.08579 2.11659 2.15470 2.04618 2.08219 2.11056 2.08307 2.08954 2.10521 2.07503 2.10292 2.11571 2.08790 2.07957 2.11078 2.07129 2.10112 1.94729 1.94442 1.89754 1.87359 1.90887 1.89115 2.10239 2.09359 2.08721 2.09191 2.10078 2.09050 -0.61352 -2.76088 1.51624 0.01428 -3.11068 -0.56204 1.53634 -2.68942 2.62670 -1.55811 0.49931 0.00902 -3.11553 3.10481 -0.01974 3.12023 -0.01576 0.02716 -3.10883 0.87391 2.99387 -1.23544 -1.21996 0.90000 2.95388 3.02914 -1.13408 0.91980 0.31072 -2.84783 -2.84813 0.27651 -0.00122 -3.13761 -3.12543 0.02137 -0.01406 3.13506 3.12220 -0.01187 -3.13952 0.00732 0.00760 -3.12874 -0.00661 -3.14035 3.12732 -0.00643 0.00734 -3.13710 -3.12657 0.01218 -2.20931 1.98018 -0.10268 0.94820 -1.14549 3.05483 0.01446 -3.13510 -3.13236 0.00126 0.00145 -3.14039 3.13781 -0.00402 0.00184 3.14106 -3.13686 0.00236 -0.00633 3.13762 3.13551 -0.00373 -0.00008 -0.00013 0.00012 0.00008 0.00013 -0.00006 -0.00001 -0.00007 0.00019 -0.00008 -0.00001 0.00011 -0.00001 -0.00007 -0.00002 0.00004 -0.00002 0.00010 0.00003 0.00002 0.00004 -0.00004 0.00002 0.00004 0.00007 0.00003 0.00001 0.00000 0.00004 0.00003 0.00007 -0.00009 0.00015 -0.00007 0.00004 0.00006 0.00000 -0.00008 -0.00004 0.00002 0.00001 0.00008 -0.00009 -0.00003 0.00010 -0.00008 0.00003 0.00005 -0.00011 -0.00007 0.00011 -0.00001 0.00006 0.00005 -0.00011 -0.00004 0.00007 -0.00003 -0.00004 -0.00001 0.00005 0.00000 -0.00002 0.00003 0.00002 0.00002 -0.00005 0.00001 -0.00004 0.00003 0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00004 -0.00006 -0.00003 0.00007 -0.00004 0.00000 0.00003 0.00008 0.00003 -0.00004 0.00000 -0.00004 0.00002 0.00001 -0.00003 0.00003 0.00004 0.00001 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00004 -0.00004 -0.00001 0.00000 0.00001 0.00004 0.00005 -0.00006 0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00006 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00001 0.00017 -0.00003 0.00038 -0.00006 0.00000 -0.00004 -0.00006 0.00003 0.00000 0.00018 0.00008 0.00003 -0.00002 0.00007 0.00004 -0.00007 -0.00004 -0.00003 -0.00003 -0.00011 -0.00007 -0.00003 -0.00001 -0.00006 -0.00003 -0.00001 -0.00003 -0.00002 0.00028 0.00007 0.00000 -0.00006 0.00037 0.00000 0.00008 -0.00002 -0.00033 -0.00013 0.00010 -0.00002 -0.00008 -0.00002 0.00019 -0.00018 0.00009 0.00002 0.00004 0.00009 -0.00015 -0.00011 -0.00001 0.00008 -0.00007 0.00001 0.00004 -0.00003 0.00008 -0.00001 -0.00007 0.00003 -0.00003 0.00000 0.00010 0.00000 -0.00011 0.00001 0.00004 -0.00004 0.00028 -0.00016 0.00012 0.00005 -0.00021 -0.00010 -0.00002 0.00006 -0.00004 0.00000 0.00001 -0.00001 0.00064 0.00046 0.00056 0.00051 -0.00168 0.00105 0.00127 0.00115 0.00098 0.00120 0.00108 -0.00006 -0.00007 0.00001 0.00001 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-0.00271 -0.00251 -0.00247 -0.00007 -0.00023 -0.00006 -0.00022 -0.00031 -0.00026 -0.00043 -0.00038 0.00014 -0.00016 0.00021 -0.00009 -0.00006 0.00024 -0.00011 0.00018 2.81368 2.48725 2.87696 2.67215 2.72240 2.91761 2.09966 2.08612 2.83241 2.71320 2.74429 2.71694 2.08644 2.10124 2.70806 2.70872 2.86787 2.62982 2.06803 2.07179 2.63933 2.06832 2.63780 2.07224 2.08992 2.09235 2.07973 2.70360 2.07033 2.07008 2.03851 2.04267 2.14368 2.09586 1.92910 1.90214 1.95336 1.90846 1.90519 1.86411 2.07824 2.09256 2.11228 2.08104 2.14263 2.05949 1.99408 1.87815 1.87678 1.92759 1.91524 1.86704 2.08102 2.08598 2.11616 2.15469 2.04651 2.08190 2.11040 2.08292 2.08986 2.10517 2.07488 2.10311 2.11580 2.08796 2.07941 2.11079 2.07106 2.10134 1.94729 1.94429 1.89764 1.87350 1.90901 1.89112 2.10244 2.09389 2.08685 2.09180 2.10118 2.09020 -0.61320 -2.76028 1.51704 0.01486 -3.11248 -0.56356 1.53422 -2.69112 2.62571 -1.55970 0.49815 0.01129 -3.11476 3.10659 -0.01946 3.11955 -0.01569 0.02703 -3.10821 0.87409 2.99414 -1.23494 -1.21989 0.90015 2.95426 3.02977 -1.13337 0.92073 0.30876 -2.84737 -2.84856 0.27850 -0.00140 -3.13780 -3.12714 0.01964 -0.01418 3.13528 3.12136 -0.01237 -3.13969 0.00727 0.00818 -3.12804 -0.00640 -3.13999 3.12719 -0.00640 0.00749 -3.13702 -3.12608 0.01260 -2.20974 1.97995 -0.10287 0.94549 -1.14800 3.05236 0.01439 -3.13533 -3.13241 0.00105 0.00113 -3.14065 3.13738 -0.00440 0.00197 3.14090 -3.13665 0.00228 -0.00639 3.13785 3.13540 -0.00355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000049 0.004541 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.327756e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 13 14 14 15 6 8 3 4 5 6 16 17 8 9 7 11 18 19 10 12 13 10 20 21 14 22 15 23 24 25 26 15 27 28 1.489 1.3163 1.5223 1.414 1.4404 1.544 1.1111 1.104 1.4986 1.4358 1.4523 1.4376 1.1041 1.112 1.4331 1.4333 1.5177 1.3916 1.0943 1.0963 1.3967 1.0946 1.3959 1.0965 1.1059 1.1072 1.1005 1.4307 1.0955 1.0954 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 3 3 4 2 2 2 6 6 16 2 2 8 2 2 7 1 1 1 3 3 18 5 5 10 1 1 4 4 4 10 7 7 9 5 5 14 7 7 15 8 8 8 24 24 25 11 11 15 12 12 14 1 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 8 4 5 5 6 16 17 16 17 17 8 9 9 7 11 11 3 18 19 18 19 19 10 12 12 4 13 13 10 20 20 9 21 21 14 22 22 15 23 23 24 25 26 25 26 26 15 27 27 14 28 28 116.7773 117.0548 122.794 120.0961 110.5193 108.9609 111.9006 109.3919 109.167 106.8077 119.0701 119.8775 121.045 119.242 122.7427 118.0146 114.2604 107.5901 107.5676 110.4625 109.6886 106.9764 119.2202 119.5067 121.2716 123.4555 117.2372 119.3006 120.9261 119.3514 119.7218 120.6194 118.8904 120.4887 121.2212 119.6278 119.1504 120.9387 118.676 120.385 111.5715 111.4069 108.7209 107.3486 109.3701 108.3546 120.4578 119.9539 119.5883 119.8575 120.3656 119.7768 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 8 6 6 4 4 4 5 5 5 3 3 5 5 3 3 4 4 2 2 2 16 16 16 17 17 17 2 2 9 9 2 2 8 8 2 2 11 11 2 2 7 7 5 5 12 12 5 5 10 10 1 1 1 4 4 4 4 4 20 20 5 5 22 22 7 7 23 23 11 11 27 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 6 6 6 8 8 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 3 18 19 4 13 6 16 17 6 16 17 8 9 8 9 7 11 7 11 1 18 19 1 18 19 1 18 19 1 13 1 13 10 20 10 20 10 12 10 12 14 22 14 22 9 21 9 21 15 23 15 23 24 25 26 24 25 26 7 21 7 21 15 27 15 27 14 28 14 28 12 28 12 -35.1519 -158.1867 86.8743 0.818 -178.2288 -32.2023 88.026 -154.0923 150.4985 -89.2732 28.6085 0.5166 -178.5066 177.8925 -1.1308 178.7762 -0.9033 1.5563 -178.1231 50.0714 171.536 -70.7853 -69.8983 51.5663 169.245 173.5572 -64.9782 52.7005 17.8029 -163.1689 -163.1856 15.8426 -0.0702 -179.7718 -179.0738 1.2246 -0.8059 179.6254 178.8887 -0.68 -179.8815 0.4193 0.4354 -179.2639 -0.3786 -179.929 179.1822 -0.3682 0.4205 -179.7424 -179.1391 0.698 -126.5839 113.4562 -5.8832 54.328 -65.6319 175.0286 0.8287 -179.6282 -179.4707 0.0724 0.0828 -179.9312 179.7835 -0.2305 0.1052 179.9696 -179.7291 0.1353 -0.3627 179.7721 179.6513 -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 = -0.0001|-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 = -0.0001|-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 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 0 182.15649999999994 AuxInfo=1/0/N:13,15,14,12,11,10,9,3,6,8,7,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s5;s1s4;s4;s7s9;s5;s7;s8;s11;s12s14;s3;s3;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.882003 0.000000 2.536451 1.503951 0.000000 2.456627 1.387280 2.497236 0.000000 4.315331 1.437604 2.552376 2.448877 0.000000 1.470108 2.533442 1.540635 2.852129 3.837509 0.000000 5.133241 2.461435 3.843907 2.822787 1.419889 4.960533 0.000000 1.296362 2.473111 2.835507 1.491338 3.804541 2.396804 4.313985 0.000000 3.726725 2.438209 3.813681 1.425641 2.826774 4.254550 2.431800 2.544344 0.000000 4.874387 2.821350 4.324994 2.429471 2.462865 5.110162 1.430298 3.798835 1.370595 0.000000 5.245975 2.517221 2.970910 3.773184 1.432277 4.418642 2.450681 4.990168 4.258352 3.761897 0.000000 6.537554 3.772487 5.016348 4.254932 2.464038 6.247681 1.432178 5.746090 3.741022 2.490312 2.808267 0.000000 2.399027 3.815966 4.308749 2.570338 5.009219 3.771557 5.211455 1.499133 2.971322 4.336107 6.301062 6.610066 0.000000 6.575153 3.766142 4.342883 4.889155 2.440410 5.781109 2.815631 6.217795 5.076425 4.245911 1.372024 2.424666 7.445473 0.000000 7.139311 4.266099 5.211629 5.086968 2.828901 6.582854 2.434635 6.541594 4.866242 3.741859 2.426899 1.371616 7.581163 1.425269 0.000000 2.980887 2.131598 1.112879 3.032082 3.002256 2.183653 4.268460 3.277560 4.297351 4.781889 3.259567 5.369344 4.614097 4.570138 5.489383 0.000000 3.450538 2.167823 1.108755 3.373394 2.713007 2.173649 4.104622 3.841695 4.569380 4.853266 2.624405 5.067102 5.336493 3.933086 5.001252 1.770672 0.000000 2.084786 3.461927 2.186986 3.844784 4.706533 1.114450 5.914909 3.223107 5.265681 6.128319 5.093168 7.161472 4.441365 6.455455 7.385667 2.396990 2.628360 0.000000 2.104843 3.000171 2.194940 3.323503 4.145698 1.115147 5.220492 2.961689 4.601658 5.390776 4.656291 6.447122 4.278788 5.956150 6.751284 3.082155 2.404761 1.785116 0.000000 4.025752 3.415788 4.671635 2.175282 3.916651 4.851815 3.424278 2.751979 1.089983 2.138362 5.348319 4.626107 2.597445 6.141665 5.837464 5.128615 5.501895 5.829871 5.180288 0.000000 5.833838 3.910010 5.413704 3.423612 3.440511 6.163836 2.173908 4.685330 2.143152 1.088715 4.622481 2.702532 4.978315 4.866640 4.068806 5.848494 5.921218 7.191018 6.408156 2.477886 0.000000 5.085570 2.742891 2.595286 4.121735 2.177719 4.024730 3.434157 5.099482 4.898355 4.635903 1.090442 3.898704 6.512422 2.140384 3.420082 2.795764 1.959807 4.511162 4.266312 5.971231 5.575017 0.000000 7.262948 4.633637 5.972866 4.873417 3.441092 7.123144 2.174538 6.346387 4.066599 2.701297 3.897233 1.089024 7.022774 3.421122 2.145308 6.330097 6.095824 8.077877 7.308662 4.767521 2.455405 4.987665 0.000000 3.163750 4.065773 4.696448 2.829094 5.111887 4.437386 5.169457 2.156132 2.959814 4.223835 6.422201 6.505002 1.097925 7.486714 7.523778 4.803401 5.770663 5.059238 5.095830 2.506145 4.764670 6.715152 6.842051 0.000000 3.091741 4.256247 4.934890 2.921032 5.315693 4.388551 5.313227 2.155861 2.940574 4.266270 6.671607 6.660078 1.098162 7.734012 7.729955 5.408724 5.875350 5.174568 4.665259 2.298093 4.751418 6.987274 6.954727 1.782906 0.000000 2.517732 4.614676 4.811656 3.504759 5.911221 3.986526 6.242878 2.162140 4.062989 5.427890 7.125008 7.656186 1.103122 8.335775 8.572360 5.042525 5.834272 4.429551 4.493870 3.681780 6.081040 7.209402 8.106693 1.771694 1.767533 0.000000 7.366675 4.658916 4.989100 5.868852 3.434198 6.429637 3.904087 7.131651 6.144824 5.334385 2.145215 3.397433 8.415120 1.088691 2.170103 5.136323 4.402735 6.987287 6.570071 7.216754 5.933952 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4.118431 4.701988 2.874217 5.153588 4.473413 5.222025 2.181841 3.009458 4.282568 6.459701 6.555608 1.105860 7.541428 7.587815 4.688111 5.789721 5.177556 5.039410 2.569498 4.821568 6.767675 6.904437 0.000000 3.124815 4.321960 4.969876 2.951060 5.375151 4.402431 5.365123 2.180792 2.956894 4.302989 6.744249 6.713348 1.107184 7.822043 7.812518 5.326289 5.955272 5.213748 4.582388 2.300772 4.776441 7.088150 7.008540 1.782968 0.000000 2.479255 4.630814 4.767443 3.505786 5.927607 3.966407 6.278378 2.141653 4.082926 5.467152 7.144470 7.693593 1.100520 8.378409 8.624519 4.864620 5.809587 4.456700 4.438247 3.718457 6.124278 7.246197 8.157524 1.800381 1.790082 0.000000 7.460153 4.686286 5.078530 5.920155 3.460660 6.483936 3.940551 7.195382 6.193235 5.373462 2.163077 3.433669 8.486171 1.095525 2.189687 5.332179 4.500947 7.042693 6.547900 7.267845 5.985320 2.476866 4.345550 8.522737 8.834064 9.297997 0.000000 8.328360 5.402535 6.376405 6.213937 3.962404 7.695961 3.456310 7.687844 5.890603 4.662124 3.440853 2.166654 8.700077 2.191638 1.095410 6.713162 6.125626 8.499539 7.692731 6.809858 4.813547 4.336015 2.504286 8.594064 8.817710 9.684390 2.515598 0.000000 1.3090727 0.4353619 0.3325661 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6356 LenP2D= 21825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.97D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -595.010319513431 -595.093071622880 -0.082752109449 -595.199181273894 -0.106109651014 -594.928016064708 0.271165209185 -595.192176120353 -0.264160055645 -595.228350224838 -0.036174104485 -595.228408666727 -0.000058441890 -595.228423755369 -0.000015088641 -595.228426610628 -0.000002855260 -595.228540214910 -0.000113604281 -595.228540363952 -0.000000149043 -595.228540443929 -0.000000079976 -595.228540618844 -0.000000174915 -595.228540631411 -0.000000012566 -595.228540631886 -0.000000000475 -595.228540631970 -0.000000000085 -595.228540631979 -0.000000000009 -595.228540632 17 5.926732866670e+02 -3.204036628336e+03 1.105165753577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.82136044e-01 -1.00814954e-01 -4.29351373e-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 7 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 1 0.017152949 0.012572053 0.002499692 -0.015034002 0.010603379 0.002600569 -0.000216898 0.011660279 -0.003933263 0.010736981 -0.004493518 0.002423652 0.007745024 0.010829614 -0.000441290 0.000797441 0.007097905 0.000017138 -0.008376738 -0.016371926 0.000870840 -0.006565692 -0.007097829 -0.003510751 0.013599391 -0.003660119 -0.000964585 -0.014404471 -0.002060580 0.000494936 0.016995856 0.005014209 -0.000643611 0.011371026 -0.012308100 0.000695033 0.011979224 -0.003888248 -0.001974487 -0.016056798 0.000147081 0.000092568 -0.013506128 0.010852391 -0.000590023 0.000882800 -0.000083581 0.000711695 0.002752070 -0.001533948 -0.000873157 -0.003108227 -0.003290386 0.003796438 0.000785761 -0.001881533 -0.002441703 0.001293825 -0.002507738 -0.000046365 -0.002039719 -0.004693980 0.000341749 -0.001305227 0.002738500 -0.000806789 -0.001897808 -0.004605216 0.000336935 -0.003099806 -0.004375495 -0.003099119 -0.001595263 -0.005534379 0.003004257 -0.002435474 0.004088843 0.001475821 -0.002133074 0.004292704 -0.000192895 -0.004317023 -0.001510383 0.000156716 0.017152949 0.006702057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -595.234015125663 -595.234137216841 -0.000122091177 -595.234137199003 0.000000017838 -595.234137872205 -0.000000673202 -595.234237337004 -0.000099464799 -595.234237622476 -0.000000285472 -595.234237488218 0.000000134258 -595.234237698418 -0.000000210200 -595.234237704956 -0.000000006538 -595.234237705226 -0.000000000270 -595.234237705321 -0.000000000094 -595.234237705350 -0.000000000030 -595.234237705 12 5.921159868683e+02 -3.188172453138e+03 1.097552651687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 -13.983117 -9.942883 -9.924069 -9.922841 -9.922338 -9.918050 -9.917397 -9.913101 -9.912803 -9.911753 -9.911727 -9.911219 -9.909790 -9.905644 -9.886814 -0.845007 -0.798744 -0.751701 -0.724568 -0.698364 -0.676712 -0.661024 -0.634054 -0.580004 -0.571768 -0.560506 -0.522570 -0.486612 -0.468328 -0.454131 -0.438898 -0.417155 -0.412370 -0.393822 -0.388274 -0.377245 -0.370509 -0.366596 -0.356726 -0.350252 -0.343172 -0.332115 -0.329116 -0.319769 -0.306110 -0.299463 -0.285749 -0.264071 -0.246207 -0.220411 -0.193955 -0.189222 -0.084788 -0.061023 -0.020848 -0.004481 0.058921 0.084636 0.093657 0.098768 0.107687 0.119122 0.123897 0.126740 0.129367 0.134134 0.147015 0.151808 0.163765 0.165450 0.175053 0.184298 0.188350 0.193592 0.199045 0.212071 0.216860 0.233660 0.240189 0.243957 0.252644 0.264521 0.268458 0.272087 0.274232 0.289144 0.297691 0.305246 0.314497 0.318725 0.321045 0.334692 0.339175 0.343967 0.354515 0.362455 0.365657 0.368451 0.375910 0.380770 0.387526 0.393172 0.395552 0.404314 0.413113 0.428673 0.431337 0.437885 0.451715 0.461694 0.475445 0.483509 0.496203 0.509340 0.521425 0.530894 0.541840 0.574676 0.582148 0.600350 0.605884 0.621125 0.637609 0.648707 0.674103 0.678964 0.695699 0.705089 0.760663 0.789104 0.801308 0.833231 0.837851 0.877366 0.910647 0.923344 0.931225 0.948838 0.954171 0.984294 0.995373 1.001377 1.021638 1.075921 1.087734 1.099215 1.120259 1.134319 1.141890 1.167511 1.194200 1.204539 1.218312 1.238235 1.284396 1.316189 1.344424 1.347854 1.430370 1.461502 1.504442 22.284487 22.472567 22.542573 22.564374 22.585557 22.593639 22.638782 22.656067 22.660194 22.683990 22.701937 22.764812 22.765507 22.811822 31.554753 22.046697 15.955020 15.953788 15.953151 15.953457 15.957655 15.953129 15.955482 15.955378 15.953888 15.954909 15.953828 15.953871 15.956142 15.955182 1.768796 1.517979 1.555013 1.515447 1.558532 1.655983 1.629147 1.473961 1.519291 1.495908 1.484988 1.429120 1.544331 1.084179 1.266269 1.296694 1.103630 1.274627 1.376625 1.242698 1.159211 1.173066 1.292845 1.100729 1.234585 1.300448 1.230778 1.122924 1.382319 1.506490 1.071401 1.495577 1.162914 1.199986 1.270487 1.293042 1.856393 1.470330 1.471843 1.514740 1.522894 1.675838 1.198834 1.243460 1.105123 1.223783 1.176903 1.328309 1.311572 1.451794 1.268979 1.027087 1.147121 1.140103 1.141466 1.177503 1.190725 1.394564 1.477374 1.298797 1.212246 1.503776 1.195994 1.284041 1.390140 1.174776 1.323848 1.607257 1.640031 1.449444 1.450396 1.457042 1.392404 1.235514 1.573947 1.752052 1.704940 1.653917 1.695011 1.667409 1.613976 1.706130 2.237965 1.525670 1.516682 2.112431 1.905256 2.028393 1.884149 2.273904 1.914926 2.303933 1.681324 1.939025 1.951163 2.005991 1.582796 2.394440 1.952597 2.234949 2.345860 1.787565 2.575780 2.420653 1.980190 1.970026 2.435994 2.696162 2.700140 2.360785 2.427925 2.773225 2.378173 2.220397 2.023825 2.227043 2.511752 2.306157 2.335856 3.050898 2.940813 2.920885 2.938202 2.949652 2.899477 2.895604 2.969784 2.982301 2.623500 2.641243 2.784371 2.761786 2.633494 2.662504 2.736141 2.602216 2.934912 3.040005 2.929121 3.035356 2.904731 2.696005 2.918950 2.870796 2.872791 3.726371 57.412363 57.408595 57.410290 57.401342 57.405643 57.415784 57.401823 57.392729 57.388780 57.402938 57.397768 57.390327 57.395524 57.386275 80.067110 5.921159868683D+02 PT1105.600S 2017-10-23T13:55:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 N 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 H 0.002159 0.251477 -0.538130 0.142631 0.172893 -0.512796 0.440173 0.009204 -0.397771 -0.506527 -0.372708 -0.436491 -0.786901 -0.270048 -0.242445 0.236721 0.213154 0.227703 0.222375 0.246385 0.241506 0.231951 0.246315 0.229950 0.223199 0.260451 0.232503 0.233067 0.00000 -9.91805 -9.91740 -9.91310 -9.91280 -9.91175 -9.91173 -9.91122 -9.90979 -9.90564 -9.88681 -0.84501 -0.79874 -0.75170 -0.72457 -0.69836 -0.67671 -0.66102 -0.63405 -0.58000 -0.57177 -0.56051 -0.52257 -0.48661 -0.46833 -0.45413 -0.43890 -0.41715 -0.41237 -0.39382 -0.38827 -0.37725 -0.37051 -0.36660 -0.35673 -0.35025 -0.34317 -0.33211 -0.32912 -0.31977 -0.30611 -0.29946 -0.28575 -0.26407 -0.24621 -0.22041 -0.19396 -0.18922 -0.08479 -0.06102 -0.02085 -0.00448 0.05892 0.08464 0.09366 0.09877 0.10769 0.11912 0.12390 0.12674 0.12937 0.13413 0.14702 0.15181 0.16376 0.16545 0.17505 0.18430 0.18835 0.19359 0.19904 0.21207 0.21686 0.23366 0.24019 0.24396 0.25264 0.26452 0.26846 0.27209 0.27423 0.28914 0.29769 0.30525 0.31450 0.31872 0.32105 0.33469 0.33917 0.34397 0.35452 0.36245 0.36566 0.36845 0.37591 0.38077 0.38753 0.39317 0.39555 0.40431 0.41311 0.42867 0.43134 0.43789 0.45171 0.46169 0.47544 0.48351 0.49620 0.50934 0.52143 0.53089 0.54184 0.57468 0.58215 0.60035 0.60588 0.62113 0.63761 0.64871 0.67410 0.67896 0.69570 0.70509 0.76066 0.78910 0.80131 0.83323 0.83785 0.87737 0.91065 0.92334 0.93123 0.94884 0.95417 0.98429 0.99537 1.00138 1.02164 1.07592 1.08773 1.09922 1.12026 1.13432 1.14189 1.16751 1.19420 1.20454 1.21831 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.15988 0.83020 0.89300 0.76484 1.12906 0.91400 0.83538 0.28535 -0.03953 0.24379 1.17439 0.81373 0.75259 0.42398 0.91660 0.90767 0.75025 -0.11224 -0.07465 0.19892 1.17421 0.81419 0.71890 0.66287 0.88635 0.88624 0.91769 0.12454 0.14889 0.20431 1.17433 0.81381 0.74733 0.50204 0.90442 0.91961 0.78615 -0.07776 -0.14728 0.22334 1.17434 0.81374 0.74894 0.50453 0.91775 0.91122 0.77973 -0.07851 -0.17643 0.21782 1.17432 0.81421 0.73181 0.65513 0.84935 0.87097 0.91826 0.13245 0.17015 0.18502 1.17436 0.81381 0.75614 0.44257 0.92462 0.91420 0.76529 -0.11252 -0.32341 0.20187 1.17447 0.81387 0.76777 0.39473 0.89682 0.89169 0.74579 0.12842 -0.01033 0.18744 1.17437 0.81396 0.74921 0.57802 0.93701 0.92494 0.75529 0.08925 0.12581 0.25098 1.17436 0.81398 0.74928 0.57196 0.92860 0.92714 0.76374 0.18231 0.14182 0.24938 1.17437 0.81398 0.75173 0.55158 0.92441 0.93187 0.75803 0.06466 0.17038 0.24842 1.17438 0.81399 0.75259 0.55705 0.91403 0.94069 0.75816 0.07411 0.19872 0.25100 1.17420 0.81426 0.72522 0.71773 0.91727 0.90151 0.91448 0.22920 0.17949 0.20014 1.17441 0.81411 0.75371 0.53612 0.92881 0.92210 0.75415 0.05388 0.07528 0.24583 1.17441 0.81414 0.75453 0.53545 0.94216 0.91018 0.75230 0.14448 -0.02747 0.24230 0.50798 0.25715 0.51356 0.27263 0.51540 0.25332 0.50865 0.27369 0.51735 0.24240 0.51569 0.24652 0.51773 0.25177 0.51602 0.24154 0.50737 0.26425 0.50754 0.27258 0.50642 0.23492 0.51603 0.25564 0.51590 0.25417 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 N 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 H -0.015967 0.248767 -0.538195 0.153991 0.186874 -0.501697 0.443073 0.009322 -0.398834 -0.502568 -0.389437 -0.434707 -0.773507 -0.258393 -0.242486 0.234873 0.213811 0.231279 0.217654 0.240251 0.237786 0.230494 0.242436 0.228375 0.219882 0.258660 0.228332 0.229930 0.00000 -9.21280580e-01 -1.36927754e-01 -3.14507005e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3417 -0.3480 -0.0799 2.3687 -90.6950 -75.8272 -92.0827 -3.8005 -0.6517 -0.5891 -4.4934 10.3744 -5.8810 -3.8005 -0.6517 -0.5891 -100.9848 -0.7937 0.8965 -6.9871 -21.0973 -1.9855 7.1449 2.5196 2.3091 3.6163 -3210.5096 -1055.4554 -144.1097 -81.8812 -8.3075 25.0311 -13.2645 10.8384 1.6632 -663.5915 -597.2636 -224.9048 -6.4392 6.4702 6.7790 0 -595.2342377 6.305E-9 8.236E-5 -3.3407315,7.713148,-4.3724165,-2.8255493,-0.4845258,-0.4379958 C01 [X(C14H13N1)] -0.9212806 -0.1369278 -0.0314507 @ -0.000192122 -0.000048864 0.000054602 -0.000045349 0.000069377 0.000072268 0.000024573 0.000036942 -0.000061663 -0.000276657 -0.000103763 -0.000168806 0.000009197 -0.000100147 0.000088435 -0.000048290 0.000015763 -0.000074304 0.000077305 0.000075380 -0.000005383 0.000377521 0.000039641 0.000279364 0.000162205 0.000035416 -0.000009510 -0.000128421 0.000008647 0.000010881 -0.000035573 0.000033031 -0.000014200 -0.000013035 0.000004072 -0.000003863 0.000016470 0.000060575 -0.000091100 0.000043472 0.000011614 -0.000007179 -0.000023145 -0.000039343 0.000008679 0.000085552 0.000028239 0.000027606 0.000082956 -0.000026078 -0.000020139 -0.000067258 0.000035152 0.000007172 0.000125986 -0.000054731 -0.000053615 0.000041925 -0.000001304 -0.000019207 -0.000029153 -0.000012784 -0.000007998 -0.000047357 -0.000025187 -0.000020902 0.000019562 -0.000046350 0.000007904 -0.000041096 -0.000064079 -0.000033992 -0.000022172 -0.000011137 0.000031158 -0.000000046 0.000026656 0.000005017 -0.000064480 0.000006535 0.000010335 -0.000032569 0.000046727 -0.000011558 182.15649999999994 AuxInfo=1/0/N:13,15,14,12,11,10,9,3,6,8,7,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s5;s1s4;s4;s7s9;s5;s7;s8;s11;s12s14;s3;s3;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000190292 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:13,15,14,12,11,10,9,3,6,8,7,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s5;s1s4;s4;s7s9;s5;s7;s8;s11;s12s14;s3;s3;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29312.inp" -scrdir="/scratch/" chk=000190292-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 000190292 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 14 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 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 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 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 (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| 0.000382 0.000084 0.014557 0.004229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.056245e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 903.2695612610 176 412 176 52 52 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 28 28 28 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 0 182.15649999999994 AuxInfo=1/0/N:13,15,14,12,11,10,9,3,6,8,7,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s5;s1s4;s4;s7s9;s5;s7;s8;s11;s12s14;s3;s3;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.936721 0.000000 2.547676 1.522308 0.000000 2.480576 1.413988 2.504976 0.000000 4.372796 1.440447 2.601469 2.473245 0.000000 1.489036 2.519783 1.544042 2.814466 3.833014 0.000000 5.202814 2.495575 3.915751 2.859477 1.452298 4.963735 0.000000 1.316307 2.510807 2.834916 1.498562 3.838753 2.390810 4.357837 0.000000 3.754385 2.466531 3.837248 1.435848 2.851674 4.218911 2.453900 2.554734 0.000000 4.927666 2.855589 4.375828 2.460075 2.488935 5.092827 1.433056 3.832406 1.391590 0.000000 5.321135 2.526180 3.043386 3.805679 1.437592 4.450701 2.477320 5.036220 4.288088 3.787022 0.000000 6.608919 3.802888 5.093930 4.292729 2.492807 6.253983 1.433325 5.790997 3.767913 2.498109 2.833602 0.000000 2.421709 3.871102 4.318622 2.602913 5.058349 3.790238 5.267199 1.517687 3.003909 4.386836 6.356220 6.666133 0.000000 6.672393 3.799495 4.440061 4.942390 2.469606 5.832157 2.845064 6.284235 5.121901 4.277986 1.396691 2.446168 7.519453 0.000000 7.233873 4.307137 5.308022 5.144188 2.867066 6.618135 2.461750 6.608380 4.915492 3.774485 2.454242 1.395895 7.657977 1.430657 0.000000 2.887531 2.156640 1.111086 2.996963 3.103602 2.181240 4.380611 3.174161 4.288738 4.836835 3.420867 5.509467 4.499691 4.764034 5.670791 0.000000 3.476487 2.188631 1.104038 3.405566 2.775789 2.173093 4.201452 3.867043 4.624714 4.933851 2.708740 5.171365 5.373436 4.044882 5.117195 1.778434 0.000000 2.104746 3.477033 2.189766 3.854589 4.725078 1.104103 5.951615 3.258984 5.277447 6.153446 5.133134 7.196798 4.510021 6.515807 7.439368 2.470989 2.549633 0.000000 2.110307 2.856594 2.185776 3.131717 4.002404 1.112025 5.048170 2.866072 4.384694 5.180490 4.595902 6.281508 4.218168 5.903043 6.643301 3.095785 2.462558 1.781184 0.000000 4.051746 3.451989 4.695245 2.190789 3.945951 4.821513 3.444580 2.764943 1.094318 2.155012 5.382327 4.650439 2.632689 6.188912 5.886066 5.099485 5.559859 5.848577 4.972681 0.000000 5.885862 3.951897 5.472016 3.456903 3.478382 6.147555 2.184874 4.717922 2.164847 1.096323 4.659434 2.719730 5.024640 4.907993 4.110640 5.910734 6.014228 7.217951 6.191155 2.490389 0.000000 5.187914 2.770043 2.689771 4.174418 2.195568 4.103366 3.474011 5.170198 4.946746 4.677657 1.094558 3.927981 6.589180 2.153633 3.441182 2.983754 2.055909 4.583805 4.305255 6.025885 5.625627 0.000000 7.338654 4.675513 6.055991 4.920077 3.479879 7.129872 2.182939 6.397786 4.102348 2.716178 3.930129 1.096547 7.086075 3.445578 2.167806 6.468252 6.207817 8.117290 7.128129 4.798394 2.475922 5.024523 0.000000 3.200984 4.118431 4.701988 2.874216 5.153588 4.473413 5.222024 2.181840 3.009458 4.282568 6.459701 6.555608 1.105860 7.541428 7.587815 4.688111 5.789721 5.177557 5.039410 2.569498 4.821568 6.767676 6.904437 0.000000 3.124815 4.321960 4.969876 2.951060 5.375151 4.402431 5.365122 2.180792 2.956894 4.302989 6.744250 6.713348 1.107184 7.822043 7.812518 5.326290 5.955273 5.213749 4.582388 2.300771 4.776441 7.088151 7.008539 1.782967 0.000000 2.479256 4.630814 4.767443 3.505786 5.927607 3.966407 6.278377 2.141654 4.082927 5.467152 7.144470 7.693593 1.100520 8.378409 8.624519 4.864620 5.809587 4.456700 4.438247 3.718456 6.124278 7.246197 8.157524 1.800380 1.790083 0.000000 7.460153 4.686286 5.078529 5.920155 3.460660 6.483936 3.940551 7.195381 6.193236 5.373462 2.163076 3.433669 8.486171 1.095525 2.189687 5.332179 4.500946 7.042693 6.547900 7.267845 5.985320 2.476866 4.345550 8.522737 8.834064 9.297997 0.000000 8.328360 5.402535 6.376405 6.213938 3.962404 7.695962 3.456311 7.687844 5.890603 4.662124 3.440853 2.166654 8.700078 2.191638 1.095411 6.713162 6.125626 8.499539 7.692732 6.809859 4.813547 4.336015 2.504286 8.594064 8.817710 9.684390 2.515598 0.000000 C14H13N 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 0 182.15649999999994 AuxInfo=1/0/N:13,15,14,12,11,10,9,3,6,8,7,4,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2/rA:28N2C3CC3C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;s2;s2;s2;s1s3;s5;s1s4;s4;s7s9;s5;s7;s8;s11;s12s14;s3;s3;s6;s6;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3090726 0.4353619 0.3325661 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= 6786 NPrTT= 34807 LenC2= 6356 LenP2D= 21825. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.97D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -595.028799263510 -595.104033715800 -0.075234452290 -595.196478297680 -0.092444581880 -594.819385560545 0.377092737135 -595.181970160028 -0.362584599483 -595.233879720371 -0.051909560343 -595.234098582949 -0.000218862578 -595.234131633412 -0.000033050463 -595.234138385813 -0.000006752401 -595.234240495342 -0.000102109529 -595.234240176108 0.000000319234 -595.234240788859 -0.000000612750 -595.234240883421 -0.000000094562 -595.234240907953 -0.000000024532 -595.234240909331 -0.000000001378 -595.234240909430 -0.000000000100 -595.234240909448 -0.000000000018 -595.234240909454 -0.000000000005 -595.234240909 18 5.921159677839e+02 -3.188172382475e+03 1.097552612520e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094510. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.41D-15 1.15D-09 XBig12= 6.69D+02 1.52D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.41D-15 1.15D-09 XBig12= 1.45D+02 2.00D+00. 84 vectors produced by pass 2 Test12= 7.41D-15 1.15D-09 XBig12= 6.64D-01 7.70D-02. 84 vectors produced by pass 3 Test12= 7.41D-15 1.15D-09 XBig12= 1.59D-04 1.21D-03. 53 vectors produced by pass 4 Test12= 7.41D-15 1.15D-09 XBig12= 2.32D-08 2.35D-05. 8 vectors produced by pass 5 Test12= 7.41D-15 1.15D-09 XBig12= 3.25D-12 1.20D-07. 2 vectors produced by pass 6 Test12= 7.41D-15 1.15D-09 XBig12= 1.60D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 399 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.974 3.732 169.905 -0.942 -2.575 75.865 477.508 7.588 369.655 -4.871 -10.312 123.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1520.600S 2017-10-23T14:02:30.000+02:00 -13.98312 -9.94289 -9.92407 -9.92284 -9.92234 -9.91805 -9.91740 -9.91310 -9.91280 -9.91175 -9.91173 -9.91122 -9.90979 -9.90564 -9.88681 -0.84501 -0.79874 -0.75170 -0.72457 -0.69836 -0.67671 -0.66102 -0.63405 -0.58000 -0.57177 -0.56051 -0.52257 -0.48661 -0.46833 -0.45413 -0.43890 -0.41716 -0.41237 -0.39382 -0.38827 -0.37725 -0.37051 -0.36660 -0.35673 -0.35025 -0.34317 -0.33212 -0.32912 -0.31977 -0.30611 -0.29946 -0.28575 -0.26407 -0.24621 -0.22041 -0.19396 -0.18922 -0.08479 -0.06102 -0.02085 -0.00448 0.05892 0.08464 0.09366 0.09877 0.10769 0.11912 0.12390 0.12674 0.12937 0.13414 0.14701 0.15181 0.16376 0.16545 0.17505 0.18430 0.18835 0.19359 0.19904 0.21207 0.21686 0.23366 0.24019 0.24396 0.25264 0.26452 0.26846 0.27209 0.27423 0.28914 0.29769 0.30525 0.31450 0.31873 0.32104 0.33469 0.33917 0.34397 0.35451 0.36246 0.36565 0.36845 0.37591 0.38077 0.38753 0.39317 0.39555 0.40432 0.41311 0.42867 0.43134 0.43788 0.45172 0.46170 0.47545 0.48351 0.49620 0.50934 0.52142 0.53089 0.54184 0.57468 0.58215 0.60035 0.60588 0.62112 0.63761 0.64870 0.67410 0.67897 0.69570 0.70509 0.76066 0.78910 0.80131 0.83323 0.83785 0.87737 0.91065 0.92334 0.93123 0.94884 0.95417 0.98430 0.99538 1.00138 1.02164 1.07592 1.08773 1.09922 1.12026 1.13432 1.14189 1.16750 1.19420 1.20453 1.21831 1.23824 1.28440 1.31619 1.34443 1.34786 1.43037 1.46150 1.50444 22.28449 22.47257 22.54257 22.56437 22.58556 22.59364 22.63878 22.65607 22.66019 22.68399 22.70194 22.76481 22.76551 22.81182 31.55475 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 N 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 H -0.015968 0.248744 -0.538120 0.153953 0.186873 -0.501735 0.443071 0.009306 -0.398810 -0.502556 -0.389411 -0.434705 -0.773501 -0.258393 -0.242487 0.234857 0.213799 0.231283 0.217664 0.240254 0.237782 0.230486 0.242433 0.228376 0.219883 0.258659 0.228333 0.229929 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 N C C C C C C C C C C C C C C -0.015968 0.248744 -0.089465 0.153953 0.186873 -0.052787 0.443071 0.009306 -0.158556 -0.264774 -0.158924 -0.192272 -0.066583 -0.030060 -0.012558 0.00000 -9.19476510e-01 1.47217875e-01 3.68277941e-02 2.36973666e+02 3.73215817e+00 1.69904773e+02 -9.42303650e-01 -2.57545804e+00 7.58654358e+01 -13.0478 -5.7405 -0.0002 0.0004 0.0007 2.5478 66.8967 89.9253 148.4920 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 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 66.8684 89.9062 148.4904 194.2859 211.2792 215.1970 247.4259 293.3206 306.1801 401.5488 411.5188 444.4073 460.1408 475.4937 507.7116 539.3515 568.8103 584.1530 637.8049 649.8703 692.0024 707.2895 760.3008 801.2727 830.4465 833.9470 842.9407 885.2780 889.7129 900.8390 958.4614 977.8208 980.8987 993.3836 1027.7285 1029.2616 1048.5826 1052.9566 1080.5207 1146.5779 1160.1990 1175.8118 1177.3935 1211.7182 1233.2816 1240.3824 1262.4943 1295.6675 1307.9408 1339.1544 1377.0910 1386.8114 1405.9730 1413.4244 1434.1872 1443.8280 1452.9944 1460.9073 1462.3408 1469.6214 1515.8720 1560.6019 1594.6462 1607.3726 1633.0623 2952.1972 2961.5493 2978.5995 3048.3226 3050.1356 3057.1079 3119.2754 3122.6546 3127.7199 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