Gaussian 09 GINC-KIMIK2109 CBGUSER 000124103 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:12,16,13,14,10,11,9,7,15,4,5,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s1s5s7;s6s7;s4;s5;s7;s10;s11s13;s2s3;s15;s9;s10;s11;s3;s12;s12;s12;s13;s14;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30891.inp" -scrdir="/scratch/" chk=000124103.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000124103 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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 3 3 3 4 4 4 5 5 6 7 7 7 9 10 10 11 11 12 12 12 13 13 14 15 16 16 16 8 26 15 6 15 20 5 6 10 8 11 9 8 9 12 17 13 18 14 19 21 22 23 14 24 25 16 27 28 29 1.3674 0.9701 1.2268 1.4005 1.398 1.0136 1.4152 1.4045 1.4044 1.4045 1.4043 1.3952 1.3953 1.3918 1.4936 1.0786 1.3952 1.085 1.3951 1.0864 1.0952 1.095 1.0953 1.3917 1.0862 1.0863 1.5081 1.0937 1.0936 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 15 5 5 6 4 4 8 3 3 4 8 8 9 1 1 5 6 6 7 4 4 13 5 5 14 7 7 7 21 21 22 10 10 14 11 11 13 2 2 3 15 15 15 27 27 28 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 26 15 20 20 6 10 10 8 11 11 4 9 9 9 12 12 5 7 7 7 17 17 13 18 18 14 19 19 21 22 23 22 23 23 14 24 24 13 25 25 3 16 16 27 28 29 28 29 29 110.1127 127.9586 117.0949 114.9465 119.2889 119.2733 121.4378 119.2614 119.2761 121.4625 121.7591 117.5641 120.6768 120.0382 120.8446 119.1172 120.6096 118.7003 120.6901 120.0446 124.3398 115.6156 120.68 123.2 116.1199 120.6858 122.4741 116.8322 110.2747 110.2798 112.2948 109.1199 107.3811 107.373 120.0432 120.0019 119.9548 120.0416 119.9845 119.9735 127.6085 120.7979 111.5934 109.7826 109.7972 109.8558 108.9427 109.5661 108.8755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 15 15 20 20 6 6 20 20 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 3 3 4 4 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 18 18 5 5 19 19 10 10 24 24 2 2 2 3 3 3 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 8 8 6 6 6 6 15 15 15 15 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 5 7 4 9 4 9 2 16 2 16 8 11 8 11 3 9 3 9 13 18 13 18 1 7 1 7 14 19 14 19 7 17 7 17 1 5 1 5 6 17 6 17 21 22 23 21 22 23 14 24 14 24 13 25 13 25 11 25 11 25 27 28 29 27 28 29 31.6595 -148.355 -179.9951 -0.0003 0.029 -179.9762 0.1855 179.9984 -179.8381 -0.0252 -0.0139 179.986 -179.9906 0.0092 -179.9867 0.0187 -0.0105 179.9949 -0.0237 179.9764 -180.0 0.0002 179.9757 -0.0095 -0.0242 179.9906 0.005 -178.9352 -179.9952 1.0646 -179.9947 0.0244 0.0001 -179.9807 -179.9569 0.0286 0.0508 -179.9637 -0.0238 179.9587 179.9686 -0.0489 -60.4449 60.1361 179.8422 119.5627 -119.8562 -0.1502 0.024 179.9515 -179.9762 -0.0486 -0.0049 -179.7641 178.9931 -0.766 -0.0095 179.7496 -179.9371 -0.1779 118.5932 -1.1507 -120.8573 -61.2342 179.0219 59.3152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6906 LenP2D= 23223. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.48D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00054 0.00163 0.00313 0.01131 0.01560 0.01620 0.01705 0.01949 0.01970 0.02004 0.02011 0.02075 0.02087 0.02103 0.02130 0.02159 0.02171 0.02181 0.02224 0.02609 0.04364 0.06863 0.07067 0.07155 0.07651 0.14076 0.15270 0.15807 0.15963 0.15996 0.16011 0.16018 0.16050 0.16117 0.16396 0.16649 0.16808 0.17165 0.22020 0.22578 0.22629 0.23080 0.23757 0.23914 0.24709 0.24889 0.26057 0.26482 0.31389 0.32980 0.33456 0.34154 0.34212 0.34273 0.34406 0.34451 0.34745 0.35234 0.35265 0.35408 0.35604 0.35983 0.39334 0.40804 0.40905 0.41992 0.43873 0.44397 0.44833 0.45630 0.45755 0.46126 0.46210 0.47749 0.49716 0.51157 0.52777 0.54051 0.62674 0.88168 RFO step: Lambda=-6.66866751D-08. 1 2 3 0.00176703 0.00000355 0.00000000 0.00000344 0.00000014 0.00000014 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 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 2.66440 1.86716 2.39521 2.69463 2.63895 1.92659 2.74443 2.73489 2.71312 2.72036 2.71198 2.65381 2.65160 2.69108 2.86032 2.06298 2.63890 2.07269 2.63640 2.07655 2.08898 2.08942 2.08270 2.69751 2.06923 2.06886 2.88915 2.08566 2.08572 2.08691 1.94786 2.25196 2.02301 2.00821 2.06971 2.05710 2.15637 2.07971 2.07430 2.12917 2.06537 2.12549 2.09232 2.07429 2.10055 2.10834 2.13903 2.02369 2.12047 2.12987 2.06971 2.08360 2.12846 2.10881 2.04591 2.12390 2.10428 2.05501 1.93848 1.93818 1.93685 1.85366 1.89765 1.89645 2.09438 2.09614 2.09267 2.08823 2.10013 2.09483 2.16753 2.11887 1.99678 1.90090 1.90075 1.99305 1.87078 1.89743 1.89718 -0.00824 3.13389 3.13829 -0.00345 -0.00427 3.13718 0.00004 -3.14089 -3.14059 0.00166 0.00137 -3.14023 -3.14028 0.00131 3.14055 -0.00090 -0.00098 3.14076 -0.00086 3.14012 3.14067 -0.00153 3.14110 -0.00105 -0.00049 3.14055 -0.00092 3.14010 3.14067 -0.00150 -3.14138 0.00047 0.00007 -3.14127 3.14129 0.00022 0.00007 -3.14100 0.00029 -3.14157 3.14150 -0.00035 -1.01066 1.04798 -3.12380 2.13131 -2.09323 0.01818 -0.00004 -3.14141 -3.14104 0.00078 0.00002 3.14158 -3.14102 0.00054 0.00047 -3.14109 -3.14134 0.00028 1.01575 -1.01905 3.14016 -2.12648 2.12191 -0.00207 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00000 -0.00002 -0.00006 0.00006 0.00000 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00005 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00005 -0.00006 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00019 -0.00002 0.00002 -0.00002 -0.00010 0.00000 0.00008 -0.00015 -0.00009 0.00003 0.00003 0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00001 0.00003 -0.00003 0.00002 0.00004 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00004 0.00010 0.00000 -0.00010 -0.00001 0.00000 0.00002 -0.00007 -0.00004 0.00010 -0.00005 -0.00004 0.00009 -0.00001 0.00002 -0.00002 0.00009 -0.00015 0.00005 -0.00006 -0.00009 0.00015 0.00003 0.00017 -0.00020 0.00003 0.00002 -0.00005 -0.00004 0.00007 -0.00004 0.00008 -0.00020 0.00013 0.00000 -0.00003 0.00003 -0.00002 -0.00002 0.00003 0.00011 -0.00029 0.00018 -0.00019 -0.00019 0.00041 -0.00014 0.00002 0.00006 -0.00139 -0.00127 -0.00147 -0.00176 -0.00128 -0.00158 0.00002 -0.00004 -0.00017 -0.00023 0.00027 0.00029 0.00036 0.00037 -0.00056 -0.00027 -0.00065 -0.00036 -0.00020 -0.00042 -0.00011 -0.00033 0.00007 -0.00005 0.00006 -0.00006 -0.00041 -0.00035 -0.00040 -0.00034 0.00034 0.00037 0.00004 0.00008 -0.00030 -0.00018 -0.00044 -0.00032 0.00019 0.00015 0.00033 0.00029 -0.00332 -0.00320 -0.00302 -0.00346 -0.00334 -0.00316 0.00005 -0.00019 0.00026 0.00002 0.00025 0.00007 0.00020 0.00001 -0.00007 0.00011 0.00016 0.00035 -0.00084 -0.00046 -0.00067 -0.00078 -0.00040 -0.00062 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00006 -0.00004 0.00000 -0.00007 -0.00002 -0.00003 0.00005 0.00002 -0.00002 0.00006 -0.00002 0.00007 -0.00001 0.00001 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00017 0.00008 0.00010 0.00002 0.00003 -0.00006 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00007 -0.00007 -0.00003 -0.00010 0.00013 0.00000 0.00004 -0.00003 -0.00009 0.00008 -0.00001 -0.00001 -0.00002 0.00004 0.00000 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00006 -0.00002 -0.00003 -0.00002 0.00004 0.00008 -0.00261 -0.00250 -0.00018 -0.00005 -0.00011 0.00002 0.00024 0.00002 0.00016 -0.00005 0.00066 0.00059 0.00059 0.00052 -0.00002 -0.00015 0.00006 -0.00007 -0.00027 -0.00017 -0.00035 -0.00025 -0.00064 -0.00075 -0.00057 -0.00068 -0.00025 -0.00082 -0.00032 -0.00089 -0.00044 -0.00010 -0.00031 0.00003 0.00020 0.00031 -0.00003 0.00007 0.00024 -0.00011 0.00047 0.00013 -0.00132 -0.00134 -0.00123 -0.00156 -0.00158 -0.00147 -0.00026 0.00001 -0.00036 -0.00009 -0.00029 -0.00027 0.00027 0.00029 0.00055 0.00053 0.00028 0.00026 0.00050 0.00057 0.00049 0.00071 0.00077 0.00070 0.00016 -0.00002 0.00001 -0.00001 -0.00012 0.00002 0.00007 -0.00009 -0.00013 0.00003 -0.00004 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00007 0.00001 0.00004 0.00001 0.00006 -0.00009 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00003 -0.00004 -0.00007 0.00007 0.00000 0.00001 0.00003 -0.00004 -0.00010 -0.00004 0.00013 -0.00003 -0.00004 0.00007 -0.00001 0.00005 -0.00005 0.00005 -0.00013 0.00008 -0.00006 -0.00002 0.00008 0.00000 0.00007 -0.00007 0.00002 0.00006 -0.00008 -0.00012 0.00016 -0.00005 0.00007 -0.00022 0.00017 0.00000 -0.00006 0.00006 -0.00002 -0.00004 0.00006 0.00008 -0.00027 0.00018 -0.00025 -0.00021 0.00038 -0.00016 0.00006 0.00014 -0.00399 -0.00377 -0.00165 -0.00182 -0.00139 -0.00156 0.00025 -0.00002 0.00000 -0.00028 0.00093 0.00088 0.00095 0.00089 -0.00058 -0.00041 -0.00059 -0.00043 -0.00047 -0.00059 -0.00046 -0.00057 -0.00057 -0.00081 -0.00051 -0.00075 -0.00066 -0.00117 -0.00072 -0.00123 -0.00011 0.00027 -0.00027 0.00011 -0.00009 0.00013 -0.00047 -0.00025 0.00042 0.00004 0.00080 0.00042 -0.00465 -0.00454 -0.00425 -0.00503 -0.00492 -0.00463 -0.00022 -0.00018 -0.00010 -0.00007 -0.00003 -0.00019 0.00047 0.00030 0.00048 0.00064 0.00044 0.00060 -0.00034 0.00011 -0.00018 -0.00008 0.00037 0.00008 2.66455 1.86714 2.39522 2.69461 2.63882 1.92661 2.74450 2.73480 2.71299 2.72039 2.71193 2.65381 2.65156 2.69109 2.86035 2.06298 2.63897 2.07270 2.63644 2.07655 2.08904 2.08933 2.08270 2.69747 2.06922 2.06885 2.88916 2.08568 2.08573 2.08688 1.94782 2.25189 2.02308 2.00821 2.06973 2.05713 2.15633 2.07961 2.07426 2.12931 2.06534 2.12545 2.09240 2.07428 2.10061 2.10830 2.13908 2.02356 2.12055 2.12981 2.06969 2.08368 2.12846 2.10889 2.04584 2.12393 2.10434 2.05492 1.93836 1.93833 1.93681 1.85373 1.89743 1.89662 2.09438 2.09608 2.09273 2.08821 2.10009 2.09489 2.16761 2.11861 1.99697 1.90065 1.90055 1.99342 1.87062 1.89750 1.89732 -0.01223 3.13012 3.13664 -0.00526 -0.00566 3.13563 0.00030 -3.14091 -3.14060 0.00138 0.00231 -3.13935 -3.13933 0.00220 3.13998 -0.00131 -0.00157 3.14033 -0.00133 3.13953 3.14021 -0.00211 3.14053 -0.00186 -0.00100 3.13980 -0.00158 3.13893 3.13995 -0.00272 -3.14148 0.00075 -0.00021 -3.14116 3.14119 0.00034 -0.00040 -3.14125 0.00071 -3.14153 -3.14088 0.00007 -1.01531 1.04345 -3.12805 2.12628 -2.09815 0.01355 -0.00025 -3.14159 -3.14114 0.00071 -0.00001 3.14139 -3.14056 0.00084 0.00095 -3.14045 -3.14090 0.00089 1.01541 -1.01894 3.13998 -2.12656 2.12228 -0.00199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000016 0.008991 0.001767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.805722e-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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 7 9 10 10 11 11 12 12 12 13 13 14 15 16 16 16 8 26 15 6 15 20 5 6 10 8 11 9 8 9 12 17 13 18 14 19 21 22 23 14 24 25 16 27 28 29 1.4099 0.9881 1.2675 1.4259 1.3965 1.0195 1.4523 1.4472 1.4357 1.4396 1.4351 1.4043 1.4032 1.4241 1.5136 1.0917 1.3964 1.0968 1.3951 1.0989 1.1054 1.1057 1.1021 1.4275 1.095 1.0948 1.5289 1.1037 1.1037 1.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 15 5 5 6 4 4 8 3 3 4 8 8 9 1 1 5 6 6 7 4 4 13 5 5 14 7 7 7 21 21 22 10 10 14 11 11 13 2 2 3 15 15 15 27 27 28 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 26 15 20 20 6 10 10 8 11 11 4 9 9 9 12 12 5 7 7 7 17 17 13 18 18 14 19 19 21 22 23 22 23 23 14 24 24 13 25 25 3 16 16 27 28 29 28 29 29 111.6039 129.0279 115.91 115.0621 118.5859 117.8632 123.5509 119.1588 118.8485 121.9927 118.3371 121.7817 119.8812 118.8479 120.3529 120.7993 122.5572 115.9491 121.4938 122.0325 118.5858 119.3818 121.9518 120.8259 117.2222 121.6907 120.5662 117.7431 111.0668 111.0494 110.9736 106.2068 108.7275 108.6588 119.9991 120.0998 119.9011 119.6466 120.3283 120.0251 124.1904 121.4025 114.4071 108.9134 108.9052 114.1931 107.1878 108.7149 108.7003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 26 26 15 15 20 20 6 6 20 20 6 6 10 10 5 5 10 10 5 5 6 6 4 4 11 11 4 4 8 8 3 3 4 4 9 9 12 12 8 8 12 12 8 8 8 9 9 9 4 4 18 18 5 5 19 19 10 10 24 24 2 2 2 3 3 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 8 8 6 6 6 6 15 15 15 15 5 5 5 5 6 6 6 6 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 5 7 4 9 4 9 2 16 2 16 8 11 8 11 3 9 3 9 13 18 13 18 1 7 1 7 14 19 14 19 7 17 7 17 1 5 1 5 6 17 6 17 21 22 23 21 22 23 14 24 14 24 13 25 13 25 11 25 11 25 27 28 29 27 28 -0.4719 179.5584 179.8107 -0.1975 -0.2445 179.7473 0.0025 -179.9599 -179.9427 0.095 0.0786 -179.9217 -179.9247 0.0749 179.9404 -0.0516 -0.0561 179.952 -0.0491 179.9157 179.9474 -0.0879 179.9717 -0.0603 -0.028 179.94 -0.0527 179.9146 179.9469 -0.0857 -179.9878 0.0271 0.0039 -179.9813 179.9825 0.0124 0.0039 -179.9661 0.0165 -179.9985 -180.0051 -0.02 -57.9068 60.0449 -178.9804 122.1151 -119.9332 1.0414 -0.0021 -179.9894 -179.9681 0.0446 0.001 179.9993 -179.9673 0.031 0.0271 -179.9712 -179.9856 0.0161 58.1981 -58.387 179.918 -121.8384 121.5765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 AuxInfo=1/0/N:12,16,13,14,10,11,9,7,15,4,5,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s1s5s7;s6s7;s4;s5;s7;s10;s11s13;s2s3;s15;s9;s10;s11;s3;s12;s12;s12;s13;s14;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.449399 0.000000 5.555114 2.356439 0.000000 3.689692 4.404394 2.450379 0.000000 2.408006 5.347338 3.729893 1.415208 0.000000 4.156010 3.011014 1.400463 1.404462 2.433116 0.000000 2.376823 4.112480 3.673238 2.808633 2.433100 2.414194 0.000000 1.367448 5.213749 4.188404 2.432826 1.404522 2.788813 1.395291 0.000000 3.651848 2.805542 2.390896 2.432846 2.808856 1.395245 1.391800 2.414156 0.000000 4.840588 5.166712 2.874100 1.404399 2.432868 2.449974 4.212962 3.712101 3.723871 0.000000 2.833838 6.694244 4.882817 2.432804 1.404285 3.712183 3.724152 2.450224 4.213069 2.788646 0.000000 2.818993 4.672890 4.877463 4.302139 3.805720 3.774877 1.493618 2.512916 2.488190 5.706512 4.963062 0.000000 5.056508 6.548335 4.269184 2.432793 2.808506 3.723868 5.060807 4.212955 4.865585 1.395201 2.413969 6.524109 0.000000 4.228771 7.205727 5.099209 2.808541 2.432709 4.212935 4.865751 3.724016 5.060788 2.414043 1.395138 6.213313 1.391688 0.000000 6.472559 1.226802 1.398018 3.777740 4.947347 2.514815 4.300920 5.141174 2.909125 4.266347 6.189459 5.196465 5.661329 6.487331 0.000000 7.871785 2.382020 2.404302 4.824416 6.133805 3.768748 5.776852 6.517410 4.388828 4.930251 7.251219 6.704469 6.271120 7.310036 1.508107 0.000000 4.473356 2.094777 2.674829 3.435578 3.885155 2.192662 2.097229 3.360097 1.078557 4.636125 5.289401 2.606158 5.856706 6.126734 2.632531 4.131296 0.000000 5.828745 4.957222 2.604009 2.195102 3.439318 2.746454 4.898408 4.621491 4.135128 1.085050 3.871864 6.369974 2.111132 3.369113 3.890266 4.244584 4.884703 0.000000 2.558757 7.526593 5.866103 3.436076 2.188702 4.615991 4.124238 2.735248 4.889667 3.873692 1.086366 5.133660 3.375551 2.120106 7.125815 8.257089 5.938558 4.955731 0.000000 6.115075 3.194068 1.013612 2.617680 4.021886 2.069250 4.475953 4.759562 3.296250 2.502268 4.963103 5.775718 3.846566 4.895331 2.043821 2.429090 3.681267 1.888904 6.014936 0.000000 2.808210 5.378232 5.540561 4.797727 4.149295 4.405928 2.136329 2.824299 3.204791 6.176175 5.168396 1.095156 6.890192 6.462885 5.893675 7.387921 3.360086 6.894084 5.201271 6.406621 0.000000 2.804856 5.380677 5.542363 4.797294 4.147618 4.406941 2.136309 2.822286 3.206496 6.175691 5.165888 1.095045 6.888810 6.460669 5.896483 7.390759 3.363322 6.894260 5.203868 6.408164 1.784406 0.000000 3.901749 4.110128 4.840158 4.816385 4.594211 3.987818 2.161470 3.431973 2.594315 6.197769 5.855845 1.095331 7.171783 7.026916 4.856199 6.336295 2.242542 6.713601 6.131850 5.815698 1.765162 1.764980 0.000000 6.119110 7.255472 4.912076 3.415339 3.894702 4.601486 6.120399 5.299145 5.831930 2.154520 3.398151 7.593147 1.086196 2.150860 6.262232 6.649988 6.779602 2.416258 4.263399 4.300781 7.962821 7.961723 8.209538 0.000000 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4.015152 6.141456 6.760384 4.791021 4.826136 7.271316 7.155433 6.098589 7.207973 2.142604 1.093614 4.658836 4.050141 8.299212 2.437896 7.723195 7.927463 6.863593 6.380062 8.183592 8.581824 1.786953 1.779289 0.000000 0.7488023 0.4255435 0.2723467 -9.94337 -9.91926 -9.91613 -9.91527 -9.91364 -9.91017 -9.90965 -9.90248 -9.89935 -9.88638 -9.87502 -0.98715 -0.97289 -0.87626 -0.80810 -0.76220 -0.71819 -0.70111 -0.68590 -0.65390 -0.62551 -0.59202 -0.56554 -0.55659 -0.53896 -0.50552 -0.48431 -0.46476 -0.44328 -0.43131 -0.41823 -0.41336 -0.40024 -0.39416 -0.38941 -0.36840 -0.35901 -0.35718 -0.35120 -0.34946 -0.34558 -0.33268 -0.32285 -0.31541 -0.31011 -0.30026 -0.28560 -0.25096 -0.23954 -0.22453 -0.20535 -0.16752 -0.07395 -0.03713 -0.02840 0.02210 0.03669 0.03874 0.05764 0.09843 0.10110 0.11503 0.12296 0.12446 0.14019 0.14670 0.15124 0.15885 0.15945 0.17215 0.18193 0.18315 0.19660 0.19953 0.21390 0.21817 0.22178 0.23982 0.24301 0.24527 0.25317 0.25789 0.26316 0.26848 0.27329 0.28849 0.28983 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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|29 H 1S|2S 1.13221 0.85953 0.94404 0.88226 1.02472 1.21188 1.25422 0.22207 0.40471 0.46407 1.13245 0.85924 0.97147 0.84402 1.29942 1.09515 1.01431 0.40790 0.22306 0.37832 1.15910 0.83113 0.82185 0.73891 0.97745 0.99248 1.16868 0.09535 0.18035 0.48581 1.17419 0.81374 0.75079 0.42255 0.92513 0.93173 0.81644 -0.15433 -0.14289 0.20666 1.17420 0.81375 0.75181 0.39001 0.93109 0.92969 0.81333 -0.24893 -0.11155 0.22331 1.17424 0.81387 0.75983 0.28092 0.85789 0.93008 0.83675 -0.13347 -0.02116 0.20208 1.17431 0.81385 0.75417 0.37433 0.92474 0.92138 0.77448 -0.30901 -0.10702 0.22356 1.17427 0.81379 0.76384 0.32132 0.84129 0.90025 0.85093 0.10876 0.16908 0.20804 1.17428 0.81388 0.74864 0.57886 0.96891 0.92149 0.77076 0.15558 0.27497 0.23899 1.17431 0.81399 0.74961 0.52524 0.93675 0.92964 0.77436 0.16858 0.04417 0.26450 1.17431 0.81401 0.74781 0.53748 0.93280 0.93397 0.77473 0.09498 0.15288 0.26497 1.17414 0.81429 0.72488 0.71505 0.94535 0.87795 0.93462 0.23977 0.15299 0.23366 1.17436 0.81409 0.75274 0.52384 0.92112 0.94665 0.76369 -0.00982 0.15800 0.24069 1.17436 0.81410 0.75444 0.51687 0.94224 0.92678 0.76021 0.12390 0.01961 0.23771 1.17449 0.81418 0.79170 0.21342 0.86769 0.89648 0.74309 0.09491 0.03250 0.15642 1.17415 0.81425 0.72697 0.71557 0.92161 0.91029 0.92928 0.22245 0.20994 0.19639 0.51020 0.16730 0.52616 0.27333 0.52250 0.26759 0.50403 0.18335 0.51113 0.24848 0.51135 0.25544 0.51533 0.25481 0.52059 0.24453 0.52044 0.24357 0.49311 0.15193 0.51049 0.25365 0.50779 0.22369 0.51071 0.25481 1.6450 4.1314 0.7988 4.5180 -87.4313 -86.6557 -97.0436 -8.4945 3.0957 -1.6240 2.9455 3.7212 -6.6667 -8.4945 3.0957 -1.6240 75.2471 29.6357 -0.6141 -6.2642 48.3690 10.3511 -2.3870 -5.6605 2.1694 -6.2243 -2931.5080 -1835.9185 -114.8651 -107.1624 35.0583 94.6337 -2.6726 -1.8561 0.9739 -831.7439 -553.6582 -349.8285 -21.1120 9.5961 -10.7170 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 0 202.1445999999999 AuxInfo=1/0/N:12,16,13,14,10,11,9,7,15,4,5,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s1s5s7;s6s7;s4;s5;s7;s10;s11s13;s2s3;s15;s9;s10;s11;s3;s12;s12;s12;s13;s14;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.588216 0.000000 5.680044 2.354987 0.000000 3.805157 4.433696 2.467161 0.000000 2.498947 5.425867 3.788016 1.452290 0.000000 4.254188 3.007223 1.425934 1.447243 2.492989 0.000000 2.384990 4.247487 3.784890 2.881071 2.480250 2.474177 0.000000 1.409938 5.320050 4.272083 2.493735 1.439552 2.846188 1.403169 0.000000 3.695248 2.897758 2.472812 2.468153 2.842357 1.404334 1.424060 2.434139 0.000000 4.972225 5.216582 2.918154 1.435723 2.473748 2.540190 4.315711 3.789661 3.804475 0.000000 2.958776 6.791252 4.953069 2.485949 1.435116 3.799956 3.798363 2.514153 4.277355 2.815758 0.000000 2.785250 4.876666 5.026734 4.394677 3.866026 3.856191 1.513619 2.531087 2.554671 5.829265 5.044798 0.000000 5.199143 6.602328 4.314568 2.476564 2.855194 3.816418 5.160091 4.294675 4.944177 1.396444 2.440117 6.638083 0.000000 4.353791 7.294059 5.172535 2.870002 2.471746 4.316683 4.951956 3.793096 5.138649 2.445609 1.395122 6.306125 1.427459 0.000000 6.640079 1.267492 1.396470 3.810079 5.034551 2.547788 4.470462 5.269781 3.046880 4.301534 6.282716 5.427017 5.696863 6.565650 0.000000 8.064569 2.442007 2.460090 4.887420 6.245711 3.848648 5.969412 6.670240 4.551280 4.989424 7.361709 6.955839 6.322439 7.406011 1.528874 0.000000 4.561617 2.144874 2.689667 3.451040 3.934035 2.151977 2.178346 3.421369 1.091681 4.686673 5.369010 2.756854 5.914783 6.203987 2.719356 4.238035 0.000000 5.957629 4.964472 2.614410 2.208664 3.481073 2.810080 4.993497 4.694577 4.202701 1.096820 3.911693 6.489305 2.134093 3.422420 3.874087 4.256533 4.906058 0.000000 2.649810 7.626311 5.938975 3.490220 2.207025 4.695343 4.168004 2.770271 4.936375 3.914153 1.098861 5.177183 3.424089 2.140362 7.226639 8.376560 6.012938 5.009582 0.000000 6.201376 3.216089 1.019507 2.583126 4.027042 2.084020 4.556737 4.800883 3.357538 2.485159 4.970115 5.897684 3.831102 4.907737 2.048339 2.504347 3.694859 1.850453 6.029085 0.000000 2.740651 5.620262 5.717210 4.903440 4.209630 4.512797 2.171622 2.840346 3.297324 6.307322 5.240367 1.105443 7.005857 6.547074 6.157339 7.673915 3.543032 7.028029 5.229003 6.551749 0.000000 2.769078 5.598087 5.702409 4.903139 4.218838 4.503313 2.171578 2.854212 3.284795 6.307611 5.255003 1.105673 7.011613 6.558957 6.137501 7.653117 3.522582 7.024452 5.249097 6.538114 1.768274 0.000000 3.874843 4.320800 4.982501 4.895456 4.647661 4.047556 2.167928 3.444769 2.644485 6.315847 5.934699 1.102115 7.281299 7.119024 5.092356 6.595501 2.385334 6.827000 6.176156 5.942345 1.794155 1.793570 0.000000 6.270735 7.305523 4.959482 3.465346 3.950179 4.701669 6.229810 5.389661 5.921101 2.163967 3.430276 7.717691 1.094987 2.189751 6.287413 6.685824 6.841720 2.447482 4.320497 4.293160 8.089349 8.094471 8.330832 0.000000 5.005136 8.386539 6.242162 3.964781 3.462949 5.411461 5.923032 4.677179 6.205770 3.435281 2.165049 7.208266 2.190928 1.094792 7.637848 8.423991 7.279121 4.316557 2.459625 5.919708 7.378452 7.392971 8.078285 2.521127 0.000000 0.988059 7.316919 6.151956 4.003592 2.565407 4.743618 3.233430 1.997506 4.425932 4.955789 2.502289 3.771886 4.911185 3.854899 7.235233 8.592250 5.375108 6.011944 1.884744 6.539404 3.677617 3.709389 4.857887 5.929669 4.336093 0.000000 8.638962 2.749080 3.190262 5.585617 6.909058 4.508093 6.494396 7.265610 5.087259 5.716560 8.044068 7.383300 7.036357 8.109854 2.156264 1.103684 4.664588 4.988898 9.042955 3.282426 8.195360 7.979411 6.944721 7.385939 9.124557 9.199671 0.000000 8.637309 2.750116 3.188578 5.581816 6.905873 4.506232 6.494168 7.263807 5.087459 5.710750 8.040133 7.384528 7.030174 8.104649 2.156180 1.103715 4.666749 4.981752 9.039639 3.280697 8.004774 8.177141 6.942555 7.378872 9.119140 9.195838 1.776583 0.000000 8.234020 3.368117 2.572114 4.738393 6.172038 3.987424 6.334789 6.824084 4.967212 4.522541 7.126571 7.483375 5.757832 6.967729 2.222814 1.104348 4.877334 3.627894 8.190313 2.162087 8.179318 8.160262 7.262584 5.967641 7.924580 8.647917 1.794397 1.794259 0.000000 0.7140419 0.4112452 0.2618085 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7503 NPrTT= 38601 LenC2= 6874 LenP2D= 23000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.66D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -707.144269475863 -707.135067195883 0.009202279979 -707.357354398796 -0.222287202912 -707.385284775412 -0.027930376616 -707.474119581916 -0.088834806504 -707.477849854155 -0.003730272239 -707.478844244869 -0.000994390714 -707.479011010712 -0.000166765843 -707.479024095449 -0.000013084737 -707.478985319991 0.000038775458 -707.478985317290 0.000000002701 -707.478985633315 -0.000000316025 -707.478985697434 -0.000000064119 -707.478985711348 -0.000000013914 -707.478985712625 -0.000000001277 -707.478985712644 -0.000000000019 -707.478985712675 -0.000000000031 -707.478985712689 -0.000000000014 -707.478985713 18 7.051884274414e+02 -3.744851224692e+03 1.284546272424e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 2818572288 MDV= 2667215153 LenX= 2667215153 LenY= 2667180116 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.47193945e-01 1.62540640e+00 3.14260873e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012321574 -0.028554370 -0.004407570 -0.008197031 -0.053517700 0.000078700 -0.005586579 0.005096709 0.000125927 -0.008830145 0.012013225 0.000401195 0.005427043 -0.001877913 -0.000599032 -0.028370306 -0.023921612 -0.000356757 0.013422504 -0.012353894 -0.002616147 -0.021726154 -0.002906738 0.003111842 0.003655475 0.002237539 -0.001104230 0.011959206 0.020566963 0.000156523 0.015889173 0.016785323 -0.000090256 -0.000177731 -0.005903548 -0.000164608 -0.019672601 0.013694750 -0.000042294 0.020102750 -0.013639196 0.000816199 0.005949304 0.045213156 0.000082476 -0.004801595 0.004882451 -0.000320150 -0.010371978 0.004890237 0.000226185 -0.007830373 0.002003090 0.000031731 0.004738838 -0.005846019 -0.001429647 -0.000527884 0.005587886 -0.000058261 0.005326671 -0.005575142 -0.002414118 0.005807667 -0.005538263 0.002630227 -0.005386865 0.000958270 0.000029027 -0.000076117 0.006194852 -0.000060448 0.005693769 0.002240322 -0.000124887 0.016323508 0.004631361 0.005878800 -0.001332168 0.007100205 0.005085676 -0.002567552 -0.001815750 0.000049218 -0.001162401 0.007353805 -0.004915319 0.053517700 0.011697413 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -707.497631707687 -707.497740306180 -0.000108598493 -707.497740092265 0.000000213915 -707.497781058329 -0.000040966064 -707.497779482496 0.000001575833 -707.497781534980 -0.000002052484 -707.497781512604 0.000000022376 -707.497781540478 -0.000000027874 -707.497781540839 -0.000000000361 -707.497781541041 -0.000000000202 -707.497781541027 0.000000000014 -707.497781541051 -0.000000000024 -707.497781541 12 7.040186772787e+02 -3.706013343828e+03 1.265813947332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 2818572288 MDV= 2667215153 LenX= 2667215153 LenY= 2667180116 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 -18.794754 -18.736108 -14.045696 -10.008641 -9.963099 -9.952232 -9.930891 -9.929697 -9.923461 -9.922843 -9.918371 -9.918065 -9.913124 -9.907811 -9.897647 -9.881482 -0.972011 -0.950222 -0.866049 -0.798269 -0.756394 -0.712748 -0.695473 -0.681914 -0.654704 -0.622857 -0.589331 -0.562126 -0.556284 -0.534489 -0.500523 -0.481053 -0.464787 -0.441217 -0.430688 -0.411081 -0.407121 -0.398812 -0.395268 -0.381858 -0.368103 -0.358053 -0.353109 -0.350745 -0.344416 -0.338551 -0.331001 -0.325503 -0.317398 -0.311901 -0.296650 -0.291210 -0.249953 -0.238738 -0.223480 -0.203685 -0.171755 -0.076132 -0.046594 -0.035134 0.015076 0.022009 0.033868 0.047591 0.093620 0.096762 0.108777 0.113759 0.120275 0.135766 0.136388 0.143766 0.149528 0.156539 0.164578 0.167250 0.184911 0.190871 0.192645 0.198574 0.209953 0.222717 0.232586 0.237043 0.242383 0.248771 0.251410 0.257077 0.268462 0.268561 0.270417 0.285448 0.286813 0.299408 0.307894 0.321114 0.326450 0.334162 0.340812 0.347635 0.355274 0.360885 0.366264 0.371733 0.378635 0.380129 0.390311 0.397457 0.403475 0.421652 0.422850 0.426800 0.441365 0.441632 0.475154 0.475698 0.491504 0.504811 0.506538 0.521415 0.540311 0.557569 0.572286 0.579802 0.592868 0.616496 0.617561 0.636960 0.658477 0.660492 0.676018 0.700227 0.734253 0.759985 0.767248 0.778664 0.803135 0.829226 0.835615 0.867181 0.888142 0.891689 0.926751 0.938351 0.957443 0.963861 0.978040 1.009385 1.025812 1.052509 1.053210 1.082339 1.087742 1.096300 1.119907 1.157685 1.165383 1.168183 1.188400 1.202661 1.225569 1.240269 1.284258 1.324713 1.341676 1.381188 1.444477 1.466658 1.702096 1.741082 22.260676 22.410653 22.476241 22.560169 22.588855 22.607722 22.618400 22.645718 22.669232 22.708757 22.719924 22.771374 22.810065 31.493912 41.520079 41.548976 29.116806 29.117439 22.044736 15.958885 15.954748 15.955421 15.953576 15.953241 15.954450 15.954416 15.955466 15.955715 15.954512 15.955203 15.952952 15.955809 2.570749 2.443978 2.096094 1.573656 1.539565 1.672658 1.583574 1.552587 1.635940 1.510025 1.622406 1.512274 1.553305 1.643174 1.307570 1.694404 1.478515 1.399826 1.455230 1.397560 1.090183 1.369138 1.393804 1.022897 1.295411 1.341694 1.027832 1.510970 1.999963 1.240146 1.850915 1.267723 1.470429 1.545723 1.844419 1.442605 1.602657 1.511557 1.200314 2.380595 1.663900 1.495164 1.455134 1.903534 1.902207 1.580176 1.316700 1.654745 1.390611 1.246196 1.455725 1.380236 1.125000 1.188228 1.927950 1.624786 1.406711 1.249097 0.963618 1.309340 1.734065 0.910588 1.609750 1.246190 1.393509 1.799390 1.799591 1.274525 1.331311 1.175150 1.370941 1.173100 1.385375 1.451576 1.603803 1.539707 1.292553 1.611377 1.354892 1.694911 1.346809 1.834370 2.221389 1.771299 1.826324 1.485694 1.660524 1.596825 1.505512 2.297621 1.969961 2.500336 1.984935 2.536806 2.514280 1.518184 2.098232 1.528185 2.305205 1.559354 2.606252 2.656268 1.579896 2.313047 2.536782 2.502405 1.779286 2.249752 2.227052 1.997425 2.349697 3.291454 2.609085 2.328994 2.779445 2.596860 2.539914 2.541310 2.361724 2.646002 2.538164 2.471026 2.773459 2.452504 2.934872 2.956469 2.874775 2.993337 2.977432 2.916765 2.937321 2.941534 2.705606 2.545314 2.721368 2.534643 2.589239 2.884685 2.715773 2.849503 2.903362 2.789431 2.789491 3.034453 2.938125 2.749088 2.760721 2.857195 2.778035 3.287012 3.535063 2.971217 4.978126 5.007711 57.411512 57.406457 57.407059 57.399621 57.411600 57.390431 57.410013 57.396999 57.400901 57.399417 57.397593 57.386745 57.383081 80.072291 105.845426 105.846043 7.040186772787D+02 PT6895.500S 2017-08-27T03:50:58.000+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 29 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.399700 -0.225353 -0.451107 0.255988 0.333292 0.298973 0.455224 -0.151560 -0.646339 -0.381142 -0.427939 -0.812691 -0.285362 -0.270229 0.215132 -0.820892 0.322498 0.200508 0.209908 0.312622 0.240394 0.233210 0.229868 0.234876 0.235995 0.354957 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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 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 -18.79475 -18.73611 -14.04570 -10.00864 -9.96310 -9.95223 -9.93089 -9.92970 -9.92346 -9.92284 -9.91837 -9.91807 -9.91312 -9.90781 -9.89765 -9.88148 -0.97201 -0.95022 -0.86605 -0.79827 -0.75639 -0.71275 -0.69547 -0.68191 -0.65470 -0.62286 -0.58933 -0.56213 -0.55628 -0.53449 -0.50052 -0.48105 -0.46479 -0.44122 -0.43069 -0.41108 -0.40712 -0.39881 -0.39527 -0.38186 -0.36810 -0.35805 -0.35311 -0.35075 -0.34442 -0.33855 -0.33100 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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 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 29 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 1.13230 0.85944 0.94767 0.89961 0.98192 1.16010 1.31324 0.19549 0.39067 0.52913 1.13251 0.85921 0.97219 0.86353 1.29360 1.06061 1.02610 0.42831 0.23326 0.38790 1.15915 0.83111 0.82476 0.73868 0.97112 0.99006 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1.17420 0.81431 0.72618 0.71937 0.91175 0.88363 0.94056 0.19948 0.16772 0.24760 0.50429 0.18021 0.52168 0.28673 0.51920 0.29520 0.50003 0.20378 0.50660 0.25487 0.50655 0.25520 0.51180 0.26139 0.51597 0.25342 0.51594 0.25136 0.48588 0.16057 0.50378 0.23801 0.50377 0.23802 0.51167 0.27736 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.409577 -0.257226 -0.450959 0.216508 0.353611 0.312212 0.426516 -0.167856 -0.607146 -0.346727 -0.380490 -0.800717 -0.278945 -0.276576 0.215460 -0.784801 0.315499 0.191594 0.185602 0.296193 0.238532 0.238242 0.226806 0.230605 0.232707 0.353546 0.258205 0.258213 0.210970 0.00000 8.65690290e-01 1.68532309e+00 -4.09918148e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2004 4.2837 -0.1042 4.8169 -85.8881 -86.0639 -98.5556 -9.3822 0.0929 -0.1527 4.2811 4.1054 -8.3864 -9.3822 0.0929 -0.1527 87.7274 32.0604 -4.1707 -5.8866 52.8460 -3.0704 -4.6824 -5.0593 -2.2487 -0.2908 -2989.5923 -1913.3111 -117.5857 -122.3506 9.5218 127.3747 17.2903 7.6846 21.9786 -853.6946 -567.8478 -375.6282 8.2438 -0.5301 4.6392 0 -707.4977815 4.546E-9 2.163E-5 3.1828806,3.0522297,-6.2351103,-6.9754076,0.06908,-0.1134949 C01 [X(C13H13N1O2)] 0.8656903 1.6853231 -0.0409918 @ 0.000029724 -0.000041130 0.000019734 -0.000008563 0.000033217 0.000013971 -0.000000053 -0.000009291 0.000023015 -0.000000455 0.000051810 0.000001441 0.000032690 0.000032862 -0.000001285 -0.000000176 -0.000012613 -0.000002756 0.000050546 0.000008315 0.000001568 -0.000078296 0.000006022 -0.000007530 -0.000010228 0.000007387 0.000001826 -0.000032970 -0.000078688 -0.000009465 -0.000038811 -0.000000846 0.000001944 -0.000010020 -0.000013325 0.000015723 0.000044667 -0.000005910 0.000003402 -0.000003015 0.000020261 -0.000011241 0.000031368 -0.000018406 -0.000047449 0.000031417 0.000047831 0.000001497 -0.000001641 0.000004879 0.000005092 0.000003589 0.000007479 0.000004008 0.000010915 0.000012444 0.000004038 -0.000000189 0.000007689 -0.000009186 -0.000009957 0.000002819 -0.000004089 -0.000003702 -0.000001452 -0.000005616 0.000004491 0.000005906 0.000004089 -0.000002147 -0.000006654 -0.000007671 0.000000704 -0.000008664 0.000002563 -0.000020212 -0.000020783 -0.000010083 -0.000005021 -0.000010685 -0.000001441 0.000001148 -0.000021308 0.000008637 -0.000015803 0.000000834 0.000005261 202.1445999999999 AuxInfo=1/0/N:12,16,13,14,10,11,9,7,15,4,5,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s1s5s7;s6s7;s4;s5;s7;s10;s11s13;s2s3;s15;s9;s10;s11;s3;s12;s12;s12;s13;s14;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000124103 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:12,16,13,14,10,11,9,7,15,4,5,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s1s5s7;s6s7;s4;s5;s7;s10;s11s13;s2s3;s15;s9;s10;s11;s3;s12;s12;s12;s13;s14;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25933.inp" -scrdir="/scratch/" chk=000124103-Freq.chk nprocshared=8 mem=21GB #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 000124103 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000157 0.000055 0.032597 0.007334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.447232e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1028.6829417919 186 436 186 57 57 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 29 29 29 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 0 202.1445999999999 AuxInfo=1/0/N:12,16,13,14,10,11,9,7,15,4,5,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s1s5s7;s6s7;s4;s5;s7;s10;s11s13;s2s3;s15;s9;s10;s11;s3;s12;s12;s12;s13;s14;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.588215 0.000000 5.680044 2.354986 0.000000 3.805157 4.433695 2.467161 0.000000 2.498947 5.425867 3.788016 1.452290 0.000000 4.254187 3.007223 1.425935 1.447243 2.492989 0.000000 2.384989 4.247487 3.784889 2.881070 2.480250 2.474176 0.000000 1.409938 5.320050 4.272083 2.493735 1.439552 2.846188 1.403169 0.000000 3.695248 2.897758 2.472812 2.468153 2.842357 1.404334 1.424060 2.434140 0.000000 4.972225 5.216582 2.918155 1.435723 2.473748 2.540190 4.315711 3.789661 3.804476 0.000000 2.958777 6.791252 4.953069 2.485949 1.435116 3.799956 3.798363 2.514153 4.277355 2.815758 0.000000 2.785250 4.876666 5.026734 4.394677 3.866026 3.856191 1.513619 2.531087 2.554670 5.829264 5.044798 0.000000 5.199142 6.602328 4.314568 2.476564 2.855193 3.816418 5.160091 4.294675 4.944177 1.396443 2.440116 6.638082 0.000000 4.353792 7.294059 5.172536 2.870003 2.471746 4.316684 4.951956 3.793096 5.138651 2.445609 1.395122 6.306125 1.427459 0.000000 6.640079 1.267492 1.396470 3.810079 5.034552 2.547788 4.470463 5.269781 3.046881 4.301535 6.282716 5.427017 5.696863 6.565651 0.000000 8.064569 2.442007 2.460090 4.887420 6.245711 3.848649 5.969412 6.670239 4.551280 4.989424 7.361709 6.955839 6.322438 7.406011 1.528874 0.000000 4.561617 2.144874 2.689667 3.451040 3.934035 2.151977 2.178345 3.421369 1.091680 4.686674 5.369011 2.756854 5.914782 6.203987 2.719357 4.238036 0.000000 5.957629 4.964473 2.614411 2.208664 3.481073 2.810081 4.993497 4.694577 4.202702 1.096820 3.911693 6.489306 2.134092 3.422419 3.874088 4.256534 4.906059 0.000000 2.649810 7.626311 5.938975 3.490221 2.207025 4.695343 4.168004 2.770271 4.936375 3.914153 1.098861 5.177183 3.424088 2.140362 7.226639 8.376560 6.012938 5.009582 0.000000 6.201375 3.216088 1.019507 2.583125 4.027042 2.084020 4.556737 4.800883 3.357538 2.485159 4.970115 5.897684 3.831101 4.907737 2.048339 2.504347 3.694859 1.850453 6.029085 0.000000 2.740652 5.620262 5.717209 4.903440 4.209630 4.512796 2.171622 2.840346 3.297324 6.307322 5.240367 1.105443 7.005856 6.547075 6.157339 7.673915 3.543032 7.028030 5.229003 6.551749 0.000000 2.769078 5.598087 5.702409 4.903139 4.218839 4.503312 2.171579 2.854213 3.284795 6.307611 5.255004 1.105672 7.011613 6.558958 6.137502 7.653117 3.522582 7.024453 5.249098 6.538114 1.768274 0.000000 3.874843 4.320799 4.982500 4.895455 4.647661 4.047555 2.167928 3.444770 2.644484 6.315847 5.934699 1.102116 7.281298 7.119024 5.092356 6.595501 2.385333 6.827000 6.176156 5.942344 1.794155 1.793570 0.000000 6.270735 7.305523 4.959483 3.465346 3.950179 4.701669 6.229810 5.389661 5.921101 2.163966 3.430276 7.717690 1.094988 2.189751 6.287414 6.685824 6.841720 2.447481 4.320496 4.293160 8.089349 8.094471 8.330832 0.000000 5.005136 8.386540 6.242163 3.964781 3.462949 5.411461 5.923032 4.677180 6.205771 3.435282 2.165049 7.208266 2.190928 1.094792 7.637849 8.423991 7.279121 4.316557 2.459625 5.919708 7.378453 7.392972 8.078285 2.521127 0.000000 0.988059 7.316918 6.151956 4.003593 2.565407 4.743618 3.233430 1.997506 4.425932 4.955790 2.502290 3.771886 4.911185 3.854900 7.235233 8.592250 5.375108 6.011944 1.884745 6.539404 3.677617 3.709389 4.857887 5.929669 4.336093 0.000000 8.638961 2.749080 3.190262 5.585617 6.909057 4.508093 6.494395 7.265610 5.087258 5.716560 8.044068 7.383300 7.036356 8.109854 2.156263 1.103685 4.664588 4.988898 9.042954 3.282426 8.195360 7.979410 6.944720 7.385939 9.124557 9.199670 0.000000 8.637308 2.750116 3.188578 5.581815 6.905872 4.506231 6.494167 7.263806 5.087459 5.710750 8.040132 7.384528 7.030174 8.104649 2.156179 1.103714 4.666749 4.981752 9.039639 3.280697 8.004773 8.177141 6.942554 7.378872 9.119140 9.195838 1.776583 0.000000 8.234019 3.368117 2.572114 4.738393 6.172038 3.987424 6.334788 6.824084 4.967212 4.522541 7.126570 7.483375 5.757831 6.967729 2.222814 1.104348 4.877334 3.627895 8.190313 2.162087 8.179319 8.160262 7.262583 5.967641 7.924581 8.647917 1.794398 1.794259 0.000000 C13H13NO2 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 0 202.1445999999999 AuxInfo=1/0/N:12,16,13,14,10,11,9,7,15,4,5,6,8,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:29OO1NC3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHH/rB:;;;s4;s3s4;;s1s5s7;s6s7;s4;s5;s7;s10;s11s13;s2s3;s15;s9;s10;s11;s3;s12;s12;s12;s13;s14;s1;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7140419 0.4112452 0.2618085 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= 7503 NPrTT= 38601 LenC2= 6874 LenP2D= 23000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.66D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -707.176710818047 -707.101440303808 0.075270514239 -707.374297904670 -0.272857600862 -707.383751181924 -0.009453277253 -707.452687895249 -0.068936713325 -707.496370498056 -0.043682602807 -707.497127895261 -0.000757397204 -707.497712652061 -0.000584756801 -707.497752267006 -0.000039614945 -707.497755032026 -0.000002765020 -707.497755840631 -0.000000808605 -707.497755826842 0.000000013789 -707.497756048333 -0.000000221491 -707.497756096861 -0.000000048529 -707.497756123306 -0.000000026445 -707.497756123528 -0.000000000222 -707.497756123622 -0.000000000094 -707.497756123635 -0.000000000013 -707.497756123621 0.000000000014 -707.497756124 19 7.040188132438e+02 -3.706013641522e+03 1.265814130362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626952. IVT= 125308 IEndB= 125308 NGot= 2818572288 MDV= 2667214845 LenX= 2667214845 LenY= 2667179808 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510268. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.17D-15 1.11D-09 XBig12= 6.59D+02 1.78D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.17D-15 1.11D-09 XBig12= 1.94D+02 3.54D+00. 87 vectors produced by pass 2 Test12= 8.17D-15 1.11D-09 XBig12= 8.11D-01 7.98D-02. 87 vectors produced by pass 3 Test12= 8.17D-15 1.11D-09 XBig12= 2.69D-04 1.79D-03. 64 vectors produced by pass 4 Test12= 8.17D-15 1.11D-09 XBig12= 4.09D-08 2.15D-05. 10 vectors produced by pass 5 Test12= 8.17D-15 1.11D-09 XBig12= 3.77D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 8.17D-15 1.11D-09 XBig12= 2.23D-15 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 424 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.438 11.028 206.143 0.009 0.045 70.539 449.321 34.366 444.588 -0.006 0.072 108.089 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1152.900S 2017-08-27T03:53:45.000+02:00 -18.79476 -18.73610 -14.04570 -10.00864 -9.96310 -9.95223 -9.93089 -9.92970 -9.92346 -9.92284 -9.91837 -9.91806 -9.91312 -9.90781 -9.89764 -9.88147 -0.97201 -0.95022 -0.86605 -0.79827 -0.75639 -0.71274 -0.69547 -0.68191 -0.65470 -0.62285 -0.58933 -0.56213 -0.55628 -0.53449 -0.50052 -0.48105 -0.46478 -0.44121 -0.43069 -0.41108 -0.40712 -0.39881 -0.39527 -0.38185 -0.36810 -0.35805 -0.35311 -0.35074 -0.34441 -0.33855 -0.33100 -0.32550 -0.31740 -0.31190 -0.29665 -0.29121 -0.24995 -0.23873 -0.22348 -0.20368 -0.17175 -0.07613 -0.04659 -0.03513 0.01508 0.02201 0.03387 0.04759 0.09363 0.09676 0.10878 0.11377 0.12028 0.13577 0.13639 0.14378 0.14953 0.15654 0.16459 0.16726 0.18491 0.19090 0.19265 0.19859 0.20996 0.22273 0.23259 0.23709 0.24240 0.24877 0.25142 0.25710 0.26848 0.26857 0.27044 0.28544 0.28682 0.29941 0.30789 0.32111 0.32648 0.33416 0.34082 0.34764 0.35526 0.36090 0.36630 0.37174 0.37865 0.38014 0.39032 0.39746 0.40347 0.42164 0.42285 0.42680 0.44137 0.44167 0.47516 0.47567 0.49151 0.50481 0.50655 0.52143 0.54032 0.55756 0.57226 0.57981 0.59286 0.61648 0.61759 0.63697 0.65848 0.66053 0.67602 0.70023 0.73425 0.76001 0.76725 0.77868 0.80311 0.82923 0.83562 0.86720 0.88814 0.89170 0.92674 0.93835 0.95746 0.96387 0.97802 1.00938 1.02582 1.05252 1.05322 1.08235 1.08775 1.09629 1.11993 1.15769 1.16540 1.16818 1.18845 1.20273 1.22556 1.24026 1.28427 1.32469 1.34167 1.38119 1.44451 1.46664 1.70208 1.74109 22.26068 22.41065 22.47624 22.56017 22.58886 22.60772 22.61840 22.64573 22.66924 22.70876 22.71993 22.77138 22.81007 31.49391 41.52007 41.54898 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 O O N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.409583 -0.257238 -0.450823 0.216386 0.353462 0.312286 0.426786 -0.167946 -0.607031 -0.346676 -0.380369 -0.800731 -0.278963 -0.276631 0.215357 -0.784766 0.315425 0.191539 0.185569 0.296177 0.238520 0.238233 0.226793 0.230603 0.232713 0.353554 0.258193 0.258201 0.210958 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 O O N C C C C C C C C C C C C C -0.056029 -0.257238 -0.154646 0.216386 0.353462 0.312286 0.426786 -0.167946 -0.291605 -0.155137 -0.194800 -0.097185 -0.048359 -0.043918 0.215357 -0.057413 0.00000 -6.39886828e-01 -1.78375574e+00 8.95896504e-04 2.25438349e+02 1.10276336e+01 2.06143484e+02 9.21295698e-03 4.53456718e-02 7.05385696e+01 -10.1418 -2.0193 -0.0004 -0.0002 0.0004 1.2671 34.7230 49.8144 52.1978 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 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 34.7079 49.8025 52.1968 66.6180 84.3690 108.7942 128.3417 194.9829 225.5814 240.1899 252.5594 279.7039 316.0597 323.7148 385.8704 426.7107 434.8464 468.9659 498.0704 512.9400 565.6422 583.5799 603.4240 609.6483 641.9704 664.1091 685.4650 701.1701 750.7625 779.1406 815.8779 850.0618 908.9037 928.6480 940.0994 943.9608 972.3648 986.9419 1012.6044 1039.3469 1045.1547 1051.3533 1069.0584 1097.4396 1152.6219 1187.7732 1201.8776 1226.0204 1261.4982 1284.1259 1302.2883 1372.9815 1389.4413 1397.7737 1400.8484 1416.4383 1431.1620 1448.4543 1449.3348 1459.0867 1469.7293 1472.6257 1492.6265 1542.4937 1595.2946 1605.6628 1620.8267 1635.7180 2984.8489 2992.5448 3061.1156 3091.6225 3093.2617 3097.0529 3098.6308 3110.3788 3143.5527 3165.6128 3182.0923 3564.1590 3591.3231 4.0529 1.6804 1.4154 1.8721 1.3542 3.1506 4.3137 2.9396 1.9441 4.6720 3.3411 4.0188 5.0916 4.3403 3.6791 3.0768 5.3281 5.5886 3.2624 5.0329 4.0480 2.9656 1.5476 6.0449 2.5492 3.4024 5.6330 5.8016 1.5258 1.9428 4.4826 2.4746 5.0827 1.3837 3.9600 1.3513 1.3412 1.8012 1.5997 1.6180 2.3023 1.5518 3.1997 4.1042 1.5050 1.1110 1.5614 2.0748 1.7229 1.7348 3.8320 2.3793 1.2234 3.4066 1.4097 6.2581 2.7322 1.0456 2.5464 1.0454 1.1024 1.3255 2.0128 2.9786 7.4198 6.2236 5.9756 4.7110 1.0369 1.0364 1.0966 1.0876 1.1002 1.0980 1.1001 1.0867 1.0916 1.0997 1.0926 1.0754 1.0654 0.0029 0.0025 0.0023 0.0049 0.0057 0.0220 0.0419 0.0658 0.0583 0.1588 0.1256 0.1852 0.2997 0.2680 0.3228 0.3301 0.5936 0.7242 0.4768 0.7802 0.7631 0.5951 0.3320 1.3237 0.6190 0.8841 1.5594 1.6805 0.5067 0.6949 1.7580 1.0535 2.4739 0.7030 2.0620 0.7094 0.7471 1.0337 0.9664 1.0298 1.4817 1.0106 2.1546 2.9124 1.1781 0.9235 1.3289 1.8375 1.6154 1.6854 3.8290 2.6426 1.3915 3.9215 1.6299 7.3976 3.2971 1.2925 3.1515 1.3112 1.4030 1.6936 2.6421 4.1755 11.1256 9.4537 9.2492 7.4264 5.4431 5.4685 6.0543 6.1247 6.2026 6.2054 6.2233 6.1943 6.3554 6.4928 6.5185 8.0485 8.0958 3.4470 20.4406 0.4542 0.7648 3.0459 2.6646 4.7462 18.4800 65.6648 1.0711 1.8042 0.1685 10.2083 1.1536 7.2531 17.9848 3.7158 1.8328 0.0701 12.4345 24.1165 1.9351 10.5692 2.5728 44.7295 14.5745 0.5603 17.8968 106.7545 0.5056 4.9141 0.2200 2.8253 0.5312 1.0016 19.4558 0.0026 17.5633 28.1602 14.8582 11.2033 11.5601 64.7797 53.9174 82.5696 0.1954 34.4845 123.5454 10.8239 16.6004 14.8099 37.4161 88.5477 34.0458 51.7745 177.0284 24.9792 14.7120 15.4051 13.2646 16.0294 3.8137 351.9446 107.0079 4.4616 34.8484 147.5062 8.6038 27.1460 14.8009 16.3253 23.4338 20.7391 7.6133 15.6285 16.0534 25.0368 26.2645 6.9323 15.9898 28.0498 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.35 0.00 0.00 -0.16 0.00 0.00 0.00 0.00 0.00 -0.02 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