Gaussian 09 GINC-KIMIK2035 CBGUSER 000286518 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.15589999999992 0 1 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,3,5,4,7,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s2;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19116.inp" -scrdir="/scratch/" chk=000286518.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 000286518 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 16 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 8 6 8 19 4 5 17 18 6 9 7 10 11 8 12 13 20 14 21 15 22 16 23 15 24 16 25 26 27 1.2225 1.4286 1.4119 1.0279 1.502 1.5035 1.11 1.1155 1.4131 1.401 1.405 1.4035 1.4094 1.4872 1.4058 1.3964 1.0899 1.3959 1.0885 1.3941 1.0887 1.3945 1.0937 1.3989 1.0882 1.4 1.0902 1.0897 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 4 4 4 5 5 17 3 3 6 3 3 7 2 2 4 5 5 8 1 1 2 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 8 19 19 5 17 18 17 18 18 6 9 9 7 10 10 4 11 11 8 12 12 2 7 7 13 20 20 14 21 21 15 22 22 16 23 23 15 24 24 16 25 25 13 26 26 14 27 27 128.4525 116.171 115.1725 109.9513 111.0457 109.8632 111.2631 110.0712 104.5259 120.65 120.4298 118.9186 120.1916 120.3484 119.4599 121.9518 117.8242 120.1838 123.4181 119.9374 116.609 115.708 123.3703 120.8698 120.8232 119.6064 119.5695 120.2644 119.9271 119.8083 119.8134 120.2785 119.9054 120.2513 119.294 120.4529 119.9656 119.9828 120.0516 120.3026 119.847 119.8502 120.281 119.7266 119.9917 119.7777 120.0661 120.1556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 19 19 6 6 19 19 5 5 17 17 18 18 4 4 17 17 18 18 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 2 2 4 4 5 5 12 12 5 5 8 8 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 9 9 24 24 10 10 25 25 2 2 2 2 2 2 2 2 3 3 3 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 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 4 11 4 11 1 7 1 7 6 9 6 9 6 9 7 10 7 10 7 10 2 11 2 11 13 20 13 20 8 12 8 12 14 21 14 21 15 22 15 22 1 2 1 2 16 23 16 23 15 24 15 24 16 25 16 25 13 26 13 26 14 27 14 27 11 26 11 26 12 27 12 27 39.5054 -142.7966 -145.9812 31.7168 179.1582 1.6925 4.5988 -172.8669 -66.0048 114.4623 170.4182 -9.1148 55.2831 -124.2498 66.4521 -113.4592 -170.0979 9.9909 -54.7112 125.3776 -0.4764 -178.1212 179.0634 1.4187 178.3815 -1.2767 -1.1595 179.1824 1.5513 179.3056 -178.5367 -0.7824 -179.9364 0.2359 0.1517 -179.676 -178.4939 2.0977 -0.7536 179.8381 140.3425 -42.3919 -37.481 139.7846 1.0017 -178.5067 178.9053 -0.6031 0.2281 -179.7221 179.8864 -0.0638 0.2691 -179.8658 -179.903 -0.0379 -0.1948 -179.8963 179.2158 -0.4857 -0.5803 179.7043 178.9223 -0.7931 0.4615 -179.8378 -179.5884 0.1124 -0.055 179.6601 -179.9201 -0.205 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6564 LenP2D= 22605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 5.83D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00554 0.01275 0.01361 0.01464 0.01506 0.01549 0.01780 0.01822 0.02055 0.02066 0.02081 0.02089 0.02094 0.02110 0.02118 0.02120 0.02122 0.02135 0.02139 0.02141 0.02330 0.04300 0.05956 0.07109 0.09911 0.10613 0.15589 0.15906 0.15973 0.15996 0.15999 0.16000 0.16004 0.16019 0.16105 0.18625 0.20323 0.21999 0.22003 0.22601 0.22678 0.23342 0.24052 0.24606 0.24990 0.27594 0.29641 0.30986 0.31994 0.32589 0.33765 0.34406 0.34792 0.34843 0.34859 0.34976 0.34983 0.35026 0.35234 0.37621 0.39189 0.41201 0.41226 0.41379 0.41652 0.43275 0.44398 0.44549 0.45090 0.45603 0.45803 0.45926 0.46370 0.47681 0.81047 RFO step: Lambda=-1.00031789D-07. 1 2 0.00071748 0.00000049 0.00000230 0.00000228 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 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 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 2.40506 2.69663 2.65737 1.94010 2.87272 2.87694 2.08502 2.09697 2.68716 2.67080 2.69269 2.67548 2.68159 2.83652 2.68383 2.66999 2.07209 2.66798 2.07192 2.66402 2.07268 2.66096 2.06841 2.67207 2.06911 2.67342 2.07059 2.06985 2.06941 2.29712 2.02445 1.93549 1.95435 1.91769 1.89816 1.91624 1.90551 1.86982 2.08204 2.12899 2.07183 2.10713 2.10285 2.07301 2.11978 2.06582 2.09654 2.16970 2.09075 2.02207 2.05919 2.12008 2.10264 2.11815 2.07357 2.09119 2.11532 2.07719 2.09062 2.09994 2.08665 2.09643 2.10820 2.05910 2.11585 2.08539 2.09780 2.09994 2.09173 2.09319 2.09820 2.09371 2.08951 2.09989 2.08690 2.09617 2.10011 0.76209 -2.42860 -2.64914 0.44335 2.93787 -0.15007 0.05546 -3.03248 -1.14582 2.02359 3.00305 -0.11073 0.96148 -2.15230 1.13680 -2.02585 -3.01125 0.10930 -0.96624 2.15431 0.02041 -3.07123 3.13510 0.04346 3.08148 -0.03510 -0.03245 3.13415 -0.00856 3.09211 -3.12946 -0.02879 -3.11357 0.01702 0.00738 3.13797 -3.11658 0.04473 -0.02341 3.13790 2.61617 -0.58097 -0.48596 2.60009 0.03203 -3.10110 3.13606 0.00294 0.00087 -3.12927 3.11721 -0.01293 0.01141 3.14064 -3.11909 0.01013 -0.00874 -3.13782 3.11302 -0.01605 -0.01311 3.13136 3.11974 -0.01898 0.01999 -3.13420 -3.13307 -0.00407 -0.00859 3.13013 -3.13778 0.00094 -0.00006 -0.00001 0.00006 0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00003 0.00000 0.00011 0.00003 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00001 0.00004 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00006 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00016 0.00001 0.00018 -0.00002 -0.00004 0.00002 0.00000 0.00003 -0.00003 0.00006 0.00003 0.00007 0.00000 0.00012 0.00013 0.00009 0.00004 0.00003 0.00004 0.00007 0.00006 -0.00003 0.00003 0.00010 0.00004 0.00013 0.00003 0.00004 0.00004 -0.00010 0.00007 -0.00028 0.00007 -0.00003 0.00000 -0.00002 0.00002 -0.00006 -0.00003 0.00002 0.00000 0.00011 -0.00008 -0.00002 -0.00009 0.00003 0.00005 0.00014 -0.00002 -0.00013 0.00009 0.00020 -0.00030 -0.00001 -0.00003 0.00004 0.00004 -0.00010 0.00006 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00119 0.00124 -0.00020 -0.00016 -0.00131 -0.00134 -0.00001 -0.00004 0.00009 -0.00005 0.00008 -0.00006 0.00017 0.00002 -0.00063 -0.00036 -0.00063 -0.00036 -0.00069 -0.00042 -0.00024 -0.00029 -0.00010 -0.00014 0.00019 0.00026 0.00005 0.00011 0.00078 0.00022 0.00052 -0.00004 -0.00019 -0.00023 0.00008 0.00003 0.00001 0.00022 0.00005 0.00026 0.00018 0.00020 0.00072 0.00075 0.00000 0.00003 -0.00051 -0.00048 0.00014 0.00000 0.00008 -0.00006 -0.00007 -0.00018 -0.00002 -0.00013 0.00014 0.00011 -0.00007 -0.00010 0.00001 -0.00002 -0.00003 -0.00005 -0.00024 -0.00021 -0.00010 -0.00007 0.00002 0.00005 0.00013 0.00016 -0.00003 -0.00002 0.00011 0.00011 0.00009 0.00005 -0.00001 -0.00005 0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00019 -0.00001 -0.00006 0.00000 -0.00008 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00016 -0.00002 0.00010 -0.00012 0.00000 -0.00001 -0.00012 -0.00001 0.00028 -0.00005 0.00009 -0.00003 0.00006 0.00000 -0.00006 -0.00014 0.00012 0.00001 -0.00001 -0.00001 0.00003 0.00005 0.00003 -0.00007 0.00001 -0.00004 0.00002 0.00009 -0.00009 0.00000 -0.00001 -0.00003 0.00004 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00005 0.00119 0.00086 0.00077 0.00043 -0.00086 -0.00122 -0.00045 -0.00081 -0.00009 -0.00020 0.00014 0.00004 -0.00018 -0.00029 0.00000 -0.00007 -0.00016 -0.00024 0.00010 0.00002 -0.00032 0.00001 -0.00022 0.00012 0.00003 0.00007 -0.00008 -0.00004 0.00005 0.00040 0.00013 0.00048 -0.00028 -0.00017 -0.00035 -0.00024 0.00043 0.00014 0.00010 -0.00019 0.00007 0.00045 -0.00026 0.00011 -0.00017 -0.00020 0.00015 0.00012 -0.00017 0.00015 -0.00021 0.00010 -0.00009 0.00015 -0.00020 0.00004 -0.00035 -0.00012 -0.00006 0.00017 -0.00027 -0.00012 -0.00024 -0.00009 0.00039 0.00015 0.00007 -0.00016 0.00040 0.00025 0.00016 0.00001 -0.00019 -0.00001 0.00030 0.00009 0.00005 0.00007 -0.00001 -0.00002 -0.00001 0.00004 0.00000 0.00011 -0.00002 0.00032 0.00011 0.00003 0.00004 -0.00004 0.00005 0.00006 0.00003 -0.00002 0.00002 0.00007 0.00002 0.00010 0.00001 0.00002 0.00003 -0.00025 0.00006 -0.00017 -0.00004 -0.00003 -0.00001 -0.00014 0.00002 0.00022 -0.00008 0.00011 -0.00003 0.00017 -0.00008 -0.00008 -0.00023 0.00015 0.00006 0.00013 -0.00003 -0.00011 0.00014 0.00023 -0.00035 0.00000 -0.00007 0.00007 0.00014 -0.00020 0.00006 -0.00002 -0.00001 0.00004 0.00009 -0.00005 -0.00004 0.00001 0.00000 0.00000 -0.00007 0.00006 0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00006 -0.00003 0.00239 0.00210 0.00057 0.00028 -0.00217 -0.00256 -0.00045 -0.00084 0.00000 -0.00025 0.00023 -0.00002 -0.00002 -0.00026 -0.00062 -0.00044 -0.00079 -0.00060 -0.00059 -0.00040 -0.00056 -0.00027 -0.00032 -0.00003 0.00021 0.00032 -0.00003 0.00007 0.00083 0.00062 0.00065 0.00044 -0.00046 -0.00039 -0.00028 -0.00021 0.00044 0.00036 0.00015 0.00007 0.00025 0.00065 0.00046 0.00086 -0.00017 -0.00017 -0.00036 -0.00036 -0.00003 0.00015 -0.00014 0.00004 -0.00015 -0.00002 -0.00022 -0.00009 -0.00021 -0.00001 -0.00013 0.00007 -0.00026 -0.00014 -0.00026 -0.00014 0.00015 -0.00006 -0.00003 -0.00024 0.00042 0.00030 0.00029 0.00017 2.40487 2.69662 2.65766 1.94019 2.87277 2.87701 2.08502 2.09695 2.68715 2.67084 2.69269 2.67559 2.68158 2.83685 2.68394 2.67003 2.07212 2.66794 2.07197 2.66408 2.07272 2.66095 2.06843 2.67213 2.06913 2.67353 2.07060 2.06987 2.06944 2.29687 2.02452 1.93532 1.95431 1.91766 1.89814 1.91611 1.90552 1.87004 2.08196 2.12910 2.07181 2.10730 2.10277 2.07293 2.11955 2.06597 2.09661 2.16983 2.09072 2.02196 2.05932 2.12031 2.10229 2.11815 2.07351 2.09126 2.11545 2.07699 2.09069 2.09992 2.08663 2.09647 2.10829 2.05905 2.11581 2.08539 2.09780 2.09993 2.09167 2.09325 2.09821 2.09369 2.08950 2.09992 2.08687 2.09623 2.10008 0.76448 -2.42651 -2.64858 0.44363 2.93569 -0.15264 0.05501 -3.03332 -1.14582 2.02334 3.00328 -0.11075 0.96146 -2.15256 1.13617 -2.02628 -3.01203 0.10869 -0.96683 2.15390 0.01985 -3.07150 3.13478 0.04343 3.08170 -0.03478 -0.03248 3.13422 -0.00772 3.09273 -3.12881 -0.02835 -3.11403 0.01662 0.00710 3.13776 -3.11614 0.04509 -0.02326 3.13797 2.61643 -0.58032 -0.48550 2.60094 0.03185 -3.10127 3.13570 0.00258 0.00084 -3.12912 3.11707 -0.01289 0.01126 3.14061 -3.11931 0.01004 -0.00895 -3.13782 3.11289 -0.01598 -0.01337 3.13122 3.11948 -0.01912 0.02014 -3.13425 -3.13310 -0.00431 -0.00817 3.13043 -3.13749 0.00111 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000017 0.003912 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.852151e-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 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 15 16 8 6 8 19 4 5 17 18 6 9 7 10 11 8 12 13 20 14 21 15 22 16 23 15 24 16 25 26 27 1.2727 1.427 1.4062 1.0267 1.5202 1.5224 1.1033 1.1097 1.422 1.4133 1.4249 1.4158 1.419 1.501 1.4202 1.4129 1.0965 1.4118 1.0964 1.4097 1.0968 1.4081 1.0946 1.414 1.0949 1.4147 1.0957 1.0953 1.0951 -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 = 0.0|-DE/DX = 0.0|-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 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 6 6 8 4 4 4 5 5 17 3 3 6 3 3 7 2 2 4 5 5 8 1 1 2 4 4 13 5 5 14 6 6 15 7 7 16 9 9 15 10 10 16 11 11 13 12 12 14 2 2 2 3 3 3 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 13 13 13 14 14 14 15 15 15 16 16 16 8 19 19 5 17 18 17 18 18 6 9 9 7 10 10 4 11 11 8 12 12 2 7 7 13 20 20 14 21 21 15 22 22 16 23 23 15 24 24 16 25 25 13 26 26 14 27 27 131.615 115.9927 110.8955 111.976 109.8758 108.7565 109.7927 109.1774 107.1327 119.2919 121.982 118.7074 120.7299 120.4847 118.7747 121.4544 118.3626 120.1231 124.3146 119.7914 115.8558 117.9826 121.4714 120.4723 121.361 118.8069 119.8166 121.1988 119.0144 119.7839 120.3176 119.5562 120.1166 120.7911 117.9775 121.2295 119.4839 120.1953 120.3175 119.8474 119.9308 120.218 119.9609 119.7204 120.3148 119.5707 120.1019 120.3272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 8 19 19 6 6 19 19 5 5 17 17 18 18 4 4 17 17 18 18 3 3 9 9 3 3 6 6 3 3 10 10 3 3 7 7 2 2 4 4 5 5 12 12 5 5 8 8 4 4 20 20 5 5 21 21 6 6 22 22 7 7 23 23 9 9 24 24 10 10 25 2 2 2 2 2 2 2 2 3 3 3 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 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 8 8 8 8 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 4 11 4 11 1 7 1 7 6 9 6 9 6 9 7 10 7 10 7 10 2 11 2 11 13 20 13 20 8 12 8 12 14 21 14 21 15 22 15 22 1 2 1 2 16 23 16 23 15 24 15 24 16 25 16 25 13 26 13 26 14 27 14 27 11 26 11 26 12 27 12 43.6645 -139.1488 -151.7848 25.4019 168.3274 -8.5986 3.1778 -173.7482 -65.6507 115.9431 172.0621 -6.3441 55.0887 -123.3175 65.1336 -116.0724 -172.5318 6.2622 -55.3613 123.4327 1.1694 -175.9685 179.6281 2.4902 176.5559 -2.0112 -1.8593 179.5736 -0.4903 177.165 -179.3046 -1.6493 -178.3944 0.975 0.4229 179.7923 -178.5669 2.5629 -1.3414 179.7884 149.8957 -33.2872 -27.8432 148.9739 1.835 -177.6799 179.683 0.1682 0.05 -179.2937 178.6028 -0.7409 0.6537 179.9452 -178.7109 0.5806 -0.5007 -179.7836 178.3632 -0.9198 -0.7509 179.4135 178.748 -1.0876 1.1452 -179.5762 -179.5119 -0.2332 -0.4921 179.3431 -179.7816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15589999999992 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,3,5,4,7,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s2;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.232774 0.000000 4.065499 2.935983 0.000000 4.318491 2.484876 1.502036 0.000000 3.586845 3.107572 1.503462 2.461228 0.000000 3.597446 1.428640 2.533195 1.413103 3.091993 0.000000 2.388744 2.521853 2.521669 3.083880 1.404955 3.067612 0.000000 1.222475 1.411884 2.980850 3.153434 2.546960 2.557953 1.487164 0.000000 5.694930 3.748245 2.520054 1.401028 3.506305 2.423730 4.326675 4.519948 0.000000 4.756934 4.470145 2.522414 3.499751 1.403516 4.327154 2.425563 3.815761 4.186913 0.000000 4.600752 2.430411 3.825957 2.446582 4.398026 1.409354 4.317565 3.709382 2.799358 5.524480 0.000000 2.892315 3.667102 3.812290 4.378496 2.433448 4.299109 1.405836 2.461887 5.513635 2.796864 5.405116 0.000000 6.369246 4.227891 3.807768 2.432639 4.687595 2.800227 5.276927 5.250409 1.396409 5.403415 2.422224 6.403052 0.000000 5.023297 5.192059 3.805675 4.669140 2.427578 5.259385 2.798065 4.283062 5.392334 1.395884 6.395892 2.417383 6.493564 0.000000 5.908309 3.712685 4.314797 2.813018 5.047851 2.425596 5.271779 4.920433 2.420380 5.973316 1.394107 6.356045 1.398888 6.933824 0.000000 4.257142 4.870584 4.313093 5.030016 2.809636 5.251464 2.428240 3.757609 5.962914 2.424973 6.348020 1.394508 6.936571 1.399979 7.105276 0.000000 5.119836 4.021382 1.110031 2.164666 2.168643 3.450335 3.441700 4.067282 2.621956 2.628354 4.605679 4.597166 4.013077 4.019497 4.821400 4.827588 0.000000 3.725526 2.839867 1.115495 2.153843 2.157741 2.809507 2.797347 2.859388 3.270791 3.281828 4.138417 4.130187 4.456182 4.467099 4.799479 4.809824 1.760011 0.000000 2.386919 1.027898 3.861002 3.322381 4.110753 2.095937 3.416829 2.069921 4.477437 5.481043 2.626608 4.434707 4.746505 6.156200 3.991499 5.722366 4.918893 3.594822 0.000000 6.414391 4.637476 2.722631 2.158619 3.721371 3.413375 4.801897 5.228293 1.089928 4.095389 3.889253 5.931154 2.154075 5.364704 3.405528 6.166694 2.361839 3.535417 5.427195 0.000000 5.695997 5.177708 2.729257 3.719387 2.163084 4.806888 3.413325 4.704548 4.099581 1.088467 5.943785 3.885313 5.376040 2.154951 6.176578 3.409305 2.373905 3.549208 6.194693 3.726623 0.000000 4.588528 2.645231 4.703059 3.434374 5.130878 2.172251 4.780417 3.927101 3.887984 6.308670 1.088662 5.742960 3.407532 7.051336 2.154551 6.808373 5.572027 4.889406 2.459988 4.977860 6.838109 0.000000 2.638813 3.885499 4.682663 5.109639 3.419717 4.756048 2.162650 2.634034 6.300009 3.890379 5.741564 1.093663 7.063965 3.412827 6.821384 2.164881 5.558030 4.865302 4.449490 6.828804 4.978826 5.880280 0.000000 7.451716 5.316020 4.675975 3.416067 5.568537 3.888414 6.262636 6.321345 2.157060 6.120933 3.407349 7.344853 1.088197 7.210389 2.160023 7.764211 4.686296 5.361047 5.815188 2.478088 5.945902 4.304302 8.043496 0.000000 6.089998 6.262224 4.677880 5.551057 3.414208 6.244710 3.888301 5.373104 6.109740 2.156832 7.334741 3.404769 7.207885 1.090240 7.758176 2.160546 4.697807 5.377820 7.235294 5.935138 2.479558 8.025299 4.313618 7.820873 0.000000 6.744393 4.582448 5.404427 3.902708 6.105088 3.413075 6.257102 5.832024 3.407784 7.002012 2.153500 7.274224 2.160629 7.908313 1.089699 8.033406 5.889007 5.865926 4.700504 4.304127 7.199447 2.477235 7.664369 2.488550 8.709502 0.000000 4.940590 5.781785 5.401679 6.083648 3.898226 6.230470 3.415143 4.618180 6.987616 3.411123 7.258503 2.156566 7.906450 2.162441 8.027816 1.088594 5.895128 5.876514 6.568485 7.186746 4.307128 7.641215 2.494229 8.711779 2.489490 8.909507 0.000000 0.9499110 0.4348975 0.3374977 -9.92202 -9.92031 -9.91355 -9.91241 -9.91153 -9.91093 -9.90996 -9.90962 -9.90929 -9.90839 -9.90613 -0.97698 -0.86124 -0.80006 -0.78378 -0.73396 -0.70046 -0.68697 -0.68177 -0.62864 -0.59741 -0.56809 -0.55203 -0.54270 -0.52073 -0.48689 -0.47016 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0.86779 0.87017 0.84860 -0.00779 -0.04049 0.07127 1.17428 0.81382 0.75376 0.43880 0.89228 0.90107 0.84685 0.02463 -0.10511 0.10895 1.17447 0.81387 0.79216 0.24993 0.84855 0.91379 0.75496 0.14587 0.12867 0.17582 1.17436 0.81402 0.75362 0.54288 0.88696 0.92698 0.81584 0.09743 0.19562 0.21890 1.17435 0.81402 0.75322 0.53274 0.88017 0.93088 0.82246 0.12218 0.18755 0.21627 1.17433 0.81405 0.74976 0.53828 0.89007 0.93365 0.81560 0.10367 0.18502 0.20582 1.17438 0.81397 0.75572 0.55202 0.86240 0.95356 0.80312 0.10116 0.16013 0.19338 1.17437 0.81414 0.75395 0.51181 0.89471 0.92168 0.81131 0.12342 0.07427 0.17275 1.17440 0.81411 0.75830 0.51035 0.87957 0.93490 0.80174 0.10831 0.08527 0.15598 1.17438 0.81414 0.75543 0.52661 0.89886 0.91082 0.81299 0.14485 -0.02024 0.20541 1.17437 0.81413 0.75432 0.52526 0.89167 0.91456 0.82106 0.17614 -0.03838 0.20872 0.51212 0.25831 0.50511 0.24949 0.48787 0.18977 0.51918 0.24438 0.51945 0.24031 0.51771 0.23856 0.51303 0.21617 0.51907 0.24778 0.51851 0.24842 0.51847 0.24896 0.51843 0.24366 -1.8674 -2.8528 -0.6484 3.4708 -84.6698 -90.6886 -92.6714 -9.1365 -2.3980 -5.4788 4.6735 -1.3454 -3.3281 -9.1365 -2.3980 -5.4788 2.0134 -34.0695 5.8098 -27.0677 -12.7736 -41.3267 3.6736 4.0954 -5.6993 -2.1958 -2771.2390 -1210.1463 -382.3543 -7.2842 3.6635 -94.7659 -40.5970 1.5138 -4.8699 -640.3425 -544.9883 -265.5830 -3.2467 -20.5837 -0.4200 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 0 198.15589999999992 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,3,5,4,7,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s2;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297103 0.000000 4.233241 2.912516 0.000000 4.453008 2.485170 1.520177 0.000000 3.686085 3.094208 1.522411 2.522064 0.000000 3.668608 1.426994 2.539334 1.421986 3.138001 0.000000 2.422298 2.524155 2.562243 3.159815 1.424910 3.128331 0.000000 1.272700 1.406219 3.049827 3.218653 2.587451 2.584396 1.501024 0.000000 5.825044 3.759410 2.566000 1.413325 3.601110 2.439308 4.426149 4.590016 0.000000 4.833604 4.478583 2.551308 3.589057 1.415804 4.408407 2.444808 3.856405 4.331367 0.000000 4.623479 2.444154 3.846182 2.461924 4.472352 1.419037 4.399677 3.723143 2.813552 5.652038 0.000000 2.848441 3.712934 3.861713 4.486529 2.461364 4.406905 1.420222 2.475779 5.655610 2.812298 5.553774 0.000000 6.472836 4.258531 3.866388 2.464193 4.806957 2.832243 5.399475 5.318591 1.412900 5.586918 2.444947 6.585516 0.000000 5.064177 5.236894 3.856235 4.791267 2.463466 5.382565 2.833369 4.330999 5.570881 1.411836 6.577231 2.439345 6.725390 0.000000 5.962609 3.741789 4.363184 2.844475 5.160258 2.453708 5.387697 4.963717 2.441773 6.151751 1.409740 6.542664 1.413996 7.169389 0.000000 4.240324 4.928343 4.371377 5.160095 2.849408 5.384511 2.459129 3.790949 6.141779 2.445982 6.538021 1.408121 7.168790 1.414715 7.344743 0.000000 5.292432 3.994290 1.103347 2.160742 2.161642 3.446307 3.462037 4.129570 2.651651 2.623477 4.615742 4.618528 4.057955 4.031637 4.858099 4.850936 0.000000 3.943395 2.802144 1.109667 2.151075 2.158470 2.787354 2.824505 2.940984 3.289150 3.283771 4.116994 4.157107 4.477318 4.487186 4.802509 4.837940 1.780473 0.000000 2.375967 1.026657 3.863452 3.339869 4.094649 2.091520 3.388153 2.015270 4.501666 5.480397 2.614736 4.431325 4.776885 6.174967 4.003363 5.737428 4.926118 3.595962 0.000000 6.565159 4.645969 2.766716 2.166400 3.811221 3.429922 4.897593 5.306639 1.096500 4.235840 3.909988 6.063129 2.176981 5.533245 3.435893 6.333656 2.394773 3.559625 5.455181 0.000000 5.794952 5.178688 2.742823 3.793606 2.170818 4.877061 3.436506 4.750907 4.239340 1.096414 6.063185 3.908613 5.557246 2.175600 6.350387 3.438665 2.352627 3.537079 6.197238 3.868405 0.000000 4.548997 2.655601 4.717294 3.452350 5.191273 2.179948 4.842923 3.907976 3.910256 6.423147 1.096817 5.876811 3.439954 7.221284 2.177625 6.986309 5.580009 4.860429 2.424227 5.006721 6.947807 0.000000 2.504706 3.926968 4.721401 5.202650 3.439571 4.849352 2.161852 2.616664 6.424502 3.906325 5.875233 1.094556 7.228008 3.441188 6.990111 2.186104 5.573739 4.882495 4.429555 6.945570 5.002509 6.000860 0.000000 7.561915 5.353442 4.743606 3.452740 5.699670 3.927147 6.395632 6.397340 2.179746 6.324489 3.438991 7.541664 1.094925 7.465615 2.182041 8.017395 4.743187 5.391358 5.853567 2.508834 6.152343 4.347391 8.222339 0.000000 6.133581 6.313038 4.727063 5.676700 3.451785 6.376236 3.929052 5.426515 6.300017 2.176598 7.533825 3.434657 7.461090 1.095708 8.017766 2.182273 4.706852 5.394754 7.261452 6.115637 2.503184 8.216319 4.353710 8.103916 0.000000 6.773256 4.614831 5.458168 3.939761 6.225490 3.443814 6.377398 5.867150 3.438056 7.197450 2.172126 7.473927 2.182338 8.167600 1.095318 8.295076 5.934292 5.869912 4.708412 4.345970 7.394015 2.503152 7.846255 2.519571 9.000228 0.000000 4.894997 5.852651 5.466359 6.224509 3.944478 6.377733 3.450138 4.650333 7.181814 3.440707 7.471273 2.174573 8.161785 2.182924 8.294043 1.095083 5.924772 5.908984 6.590104 7.368688 4.346240 7.844663 2.524929 8.992270 2.519126 9.203911 0.000000 0.9593861 0.4156491 0.3213189 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= 179 179 179 179 180 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6540 LenP2D= 22458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.13D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 180 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.929227161164 -668.886299979284 0.042927181880 -669.093152782879 -0.206852803595 -669.127531997828 -0.034379214949 -669.198175487368 -0.070643489539 -669.201370127043 -0.003194639675 -669.201884670690 -0.000514543647 -669.201982795871 -0.000098125181 -669.201986623651 -0.000003827779 -669.201925709023 0.000060914628 -669.201925823902 -0.000000114879 -669.201926045029 -0.000000221127 -669.201926200783 -0.000000155754 -669.201926228338 -0.000000027555 -669.201926229607 -0.000000001269 -669.201926229679 -0.000000000072 -669.201926229668 0.000000000011 -669.201926229683 -0.000000000015 -669.201926230 18 6.664857467316e+02 -3.575356326769e+03 1.230608003274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.34703749e-01 -1.12238784e+00 -2.55096018e-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 8 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 0.042209903 0.058072886 0.008926051 -0.005707066 -0.019883892 0.000043305 0.000237338 0.000001513 0.017231559 -0.000600953 -0.001886170 0.003629653 -0.002202984 -0.007133178 0.006462930 0.003836134 0.010699715 -0.000718237 -0.002947326 0.003770309 -0.002798862 -0.040446662 -0.030177256 -0.003073443 0.000626002 -0.004668473 0.000213248 -0.001557524 -0.003148169 0.001105173 0.001189472 0.003562720 0.000773417 0.003641960 0.010212691 -0.002978747 -0.007895344 -0.008570288 -0.002927899 0.007021234 -0.009941547 -0.003390620 -0.010273523 0.002273732 -0.005263717 0.008106309 0.001111233 -0.005295913 0.000113939 0.002178688 -0.005090780 0.000079404 0.000651582 -0.003838902 0.006107385 -0.000909316 -0.000590247 0.001406820 -0.003301888 0.002385581 -0.001930422 -0.003883550 0.002642555 0.000535294 0.005024177 -0.001712721 -0.000713067 0.001219877 0.000648915 -0.003403747 -0.003348599 -0.000867507 0.002265973 -0.003127244 -0.000704942 -0.003288755 0.000824039 -0.002205838 0.003590205 0.000376407 -0.002604010 0.058072886 0.010965075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -669.210583632982 -669.210628834851 -0.000045201869 -669.210621680200 0.000007154651 -669.210629743123 -0.000008062923 -669.210599419534 0.000030323589 -669.210599610316 -0.000000190782 -669.210599694489 -0.000000084174 -669.210599856462 -0.000000161973 -669.210599881248 -0.000000024786 -669.210599882134 -0.000000000886 -669.210599882257 -0.000000000123 -669.210599882262 -0.000000000005 -669.210599882260 0.000000000003 -669.210599882 13 6.658082368004e+02 -3.550218033386e+03 1.218420031007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 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 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 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2S 27 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 1.13252 0.85918 0.97148 0.86921 1.25611 1.08659 1.03130 0.41209 0.26299 0.38377 1.15917 0.83107 0.82204 0.77270 0.96496 0.98707 1.16084 0.09648 0.18136 0.47973 1.17419 0.81412 0.71564 0.76632 0.86331 0.94599 0.89601 0.08368 0.30599 0.16744 1.17438 0.81393 0.75704 0.35432 0.87662 0.90101 0.81162 -0.03062 -0.15013 0.07359 1.17442 0.81385 0.75806 0.39486 0.86063 0.90949 0.80163 -0.02836 -0.17497 0.05828 1.17436 0.81395 0.76058 0.35082 0.86346 0.87111 0.84303 -0.01465 -0.04921 0.09202 1.17433 0.81386 0.75160 0.47347 0.88940 0.89047 0.83451 0.00622 -0.10549 0.13267 1.17454 0.81392 0.78966 0.28298 0.84160 0.90270 0.73958 0.16337 0.11511 0.18501 1.17439 0.81405 0.75305 0.55740 0.88430 0.92410 0.80451 0.08841 0.19309 0.22357 1.17439 0.81404 0.75284 0.54612 0.87977 0.92335 0.81273 0.11362 0.18262 0.22419 1.17436 0.81408 0.74915 0.55012 0.88623 0.92926 0.80772 0.09475 0.17656 0.21627 1.17441 0.81399 0.75646 0.56427 0.86319 0.95265 0.78725 0.09184 0.14655 0.19963 1.17440 0.81417 0.75387 0.52447 0.89326 0.91585 0.79942 0.11829 0.06809 0.18728 1.17443 0.81413 0.75831 0.52297 0.88083 0.92844 0.78854 0.10327 0.08223 0.16911 1.17442 0.81416 0.75538 0.53842 0.90004 0.90443 0.80010 0.13877 -0.01662 0.21318 1.17440 0.81415 0.75394 0.53929 0.89569 0.90659 0.80773 0.16958 -0.03371 0.21385 0.51444 0.25971 0.50665 0.24573 0.48960 0.18626 0.51607 0.25211 0.51611 0.25144 0.51412 0.24905 0.51076 0.21265 0.51551 0.25352 0.51563 0.25362 0.51543 0.25356 0.51532 0.25028 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 O 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 -0.265246 -0.455424 -0.732691 0.418239 0.432108 0.294532 0.138969 -0.008469 -0.416861 -0.423677 -0.398495 -0.350232 -0.249109 -0.222256 -0.222286 -0.241510 0.225850 0.247618 0.324132 0.231819 0.232450 0.236828 0.276591 0.230967 0.230750 0.231007 0.234397 0.00000 -7.95754227e-01 -1.22626100e+00 -1.30647815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0226 -3.1168 -0.3321 3.7304 -83.2497 -91.8757 -93.3882 -9.5660 -1.5705 -4.5179 6.2548 -2.3711 -3.8837 -9.5660 -1.5705 -4.5179 1.8632 -39.8072 9.5981 -28.3992 -14.4206 -40.0838 4.3832 5.5481 -0.4961 -0.2014 -2893.4730 -1252.6835 -350.1697 -9.9195 13.9248 -99.0306 -12.7787 9.4742 14.6680 -670.1263 -579.5883 -262.3164 2.9137 -9.5443 2.9349 0 -669.2105999 3.492E-9 3.964E-5 4.6502796,-1.7628805,-2.887399,-7.1120799,-1.1676415,-3.3589802 C01 [X(C14H11N1O1)] -0.7957542 -1.226261 -0.1306478 @ -0.000031085 -0.000048633 -0.000011261 -0.000065544 -0.000118404 0.000060264 -0.000004741 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AuxInfo=1/0/N:14,13,16,15,10,9,12,11,3,5,4,7,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s2;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000286518 EM64L-G09RevD.01 24-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.15589999999992 0 1 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,3,5,4,7,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s2;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19613.inp" -scrdir="/scratch/" chk=000286518-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 000286518 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 16 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 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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| 0.000233 0.000042 0.008178 0.002641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.109325e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.7791854060 182 428 182 55 55 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 27 27 27 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 0 198.15589999999992 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,3,5,4,7,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s2;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297103 0.000000 4.233241 2.912516 0.000000 4.453008 2.485170 1.520178 0.000000 3.686085 3.094208 1.522411 2.522063 0.000000 3.668608 1.426994 2.539334 1.421985 3.138000 0.000000 2.422298 2.524155 2.562243 3.159815 1.424910 3.128331 0.000000 1.272701 1.406218 3.049826 3.218653 2.587451 2.584396 1.501024 0.000000 5.825044 3.759409 2.566000 1.413325 3.601109 2.439307 4.426148 4.590015 0.000000 4.833603 4.478583 2.551309 3.589057 1.415804 4.408407 2.444808 3.856405 4.331366 0.000000 4.623479 2.444154 3.846182 2.461924 4.472351 1.419038 4.399677 3.723143 2.813552 5.652038 0.000000 2.848440 3.712933 3.861712 4.486529 2.461364 4.406904 1.420221 2.475779 5.655609 2.812298 5.553774 0.000000 6.472837 4.258531 3.866389 2.464194 4.806957 2.832243 5.399475 5.318591 1.412901 5.586918 2.444947 6.585516 0.000000 5.064176 5.236894 3.856235 4.791267 2.463466 5.382565 2.833369 4.330999 5.570881 1.411836 6.577230 2.439345 6.725390 0.000000 5.962609 3.741789 4.363184 2.844475 5.160257 2.453708 5.387697 4.963717 2.441772 6.151750 1.409740 6.542663 1.413996 7.169389 0.000000 4.240323 4.928342 4.371377 5.160095 2.849408 5.384510 2.459129 3.790949 6.141778 2.445982 6.538021 1.408121 7.168790 1.414715 7.344742 0.000000 5.292432 3.994291 1.103347 2.160743 2.161641 3.446307 3.462037 4.129570 2.651651 2.623476 4.615743 4.618527 4.057956 4.031637 4.858099 4.850936 0.000000 3.943395 2.802144 1.109666 2.151075 2.158470 2.787354 2.824504 2.940983 3.289149 3.283770 4.116994 4.157107 4.477319 4.487185 4.802508 4.837939 1.780473 0.000000 2.375967 1.026657 3.863452 3.339868 4.094649 2.091520 3.388153 2.015269 4.501665 5.480397 2.614736 4.431324 4.776885 6.174967 4.003363 5.737427 4.926118 3.595962 0.000000 6.565160 4.645970 2.766717 2.166400 3.811221 3.429922 4.897593 5.306639 1.096501 4.235841 3.909988 6.063129 2.176981 5.533245 3.435893 6.333656 2.394774 3.559625 5.455181 0.000000 5.794952 5.178688 2.742824 3.793606 2.170818 4.877060 3.436506 4.750907 4.239339 1.096414 6.063185 3.908613 5.557247 2.175601 6.350386 3.438665 2.352626 3.537079 6.197238 3.868405 0.000000 4.548997 2.655601 4.717294 3.452350 5.191273 2.179948 4.842923 3.907976 3.910256 6.423148 1.096818 5.876810 3.439954 7.221284 2.177625 6.986309 5.580010 4.860429 2.424227 5.006721 6.947807 0.000000 2.504706 3.926969 4.721401 5.202650 3.439572 4.849353 2.161852 2.616665 6.424502 3.906325 5.875234 1.094556 7.228009 3.441188 6.990111 2.186104 5.573739 4.882495 4.429555 6.945571 5.002510 6.000861 0.000000 7.561915 5.353442 4.743607 3.452740 5.699670 3.927147 6.395632 6.397340 2.179746 6.324489 3.438991 7.541663 1.094925 7.465616 2.182041 8.017395 4.743188 5.391358 5.853567 2.508834 6.152343 4.347391 8.222339 0.000000 6.133581 6.313038 4.727063 5.676700 3.451785 6.376236 3.929053 5.426516 6.300017 2.176599 7.533825 3.434658 7.461091 1.095709 8.017766 2.182274 4.706852 5.394754 7.261452 6.115638 2.503184 8.216320 4.353710 8.103917 0.000000 6.773256 4.614831 5.458168 3.939761 6.225489 3.443814 6.377397 5.867149 3.438056 7.197450 2.172126 7.473926 2.182337 8.167599 1.095319 8.295075 5.934292 5.869912 4.708412 4.345969 7.394014 2.503152 7.846255 2.519570 9.000227 0.000000 4.894997 5.852651 5.466359 6.224509 3.944478 6.377732 3.450138 4.650333 7.181813 3.440707 7.471273 2.174573 8.161785 2.182924 8.294042 1.095083 5.924772 5.908984 6.590103 7.368689 4.346241 7.844663 2.524929 8.992270 2.519126 9.203910 0.000000 C14H11NO 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 0 198.15589999999992 AuxInfo=1/0/N:14,13,16,15,10,9,12,11,3,5,4,7,6,8,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:27O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;s3;s3;s2s4;s5;s1s2s7;s4;s5;s6;s7;s9;s10;s11s13;s12s14;s3;s3;s2;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9593862 0.4156492 0.3213190 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= 7021 NPrTT= 36415 LenC2= 6540 LenP2D= 22458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 6.13D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.947219579135 -668.848669311702 0.098550267433 -669.095133550496 -0.246464238794 -669.137425038566 -0.042291488070 -669.204700090552 -0.067275051985 -669.209807029225 -0.005106938673 -669.210515872410 -0.000708843184 -669.210629605812 -0.000113733403 -669.210635292124 -0.000005686312 -669.210610721904 0.000024570220 -669.210610628753 0.000000093151 -669.210611103275 -0.000000474522 -669.210611210198 -0.000000106924 -669.210611258846 -0.000000048648 -669.210611261019 -0.000000002173 -669.210611261077 -0.000000000057 -669.210611261098 -0.000000000022 -669.210611261085 0.000000000013 -669.210611261 18 6.658081469933e+02 -3.550217934401e+03 1.218419990740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741766. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.32D-15 1.19D-09 XBig12= 4.33D+02 8.51D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 9.05D+01 1.75D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 4.87D-01 5.23D-02. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 1.92D-04 1.17D-03. 63 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 5.01D-08 1.92D-05. 10 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 6.62D-12 1.94D-07. 3 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 1.60D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 400 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.919 5.150 170.696 0.016 -6.323 89.867 371.405 32.704 389.825 0.452 -17.718 161.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1570.100S 2018-04-24T18:43:09.000+02:00 -18.73649 -14.04186 -10.00926 -9.96063 -9.93099 -9.92757 -9.92490 -9.91804 -9.91738 -9.91736 -9.91661 -9.91545 -9.91407 -9.91303 -9.91265 -9.91232 -0.95205 -0.86316 -0.79298 -0.78092 -0.72949 -0.69656 -0.68474 -0.68297 -0.62798 -0.59731 -0.57105 -0.55006 -0.54118 -0.51906 -0.48906 -0.46628 -0.44262 -0.43942 -0.42300 -0.41156 -0.40140 -0.39175 -0.38745 -0.37975 -0.37184 -0.35619 -0.35081 -0.33806 -0.33081 -0.31683 -0.31543 -0.31122 -0.30686 -0.26785 -0.23535 -0.23398 -0.22783 -0.21090 -0.19977 -0.07682 -0.05073 -0.04462 -0.03857 0.00499 0.06473 0.08020 0.08525 0.09568 0.10114 0.10427 0.12406 0.12848 0.13122 0.13274 0.14328 0.14637 0.16089 0.16620 0.17629 0.17695 0.19934 0.20430 0.21167 0.22113 0.22325 0.23606 0.24995 0.25710 0.26671 0.27090 0.28228 0.28495 0.29809 0.30568 0.31813 0.32476 0.33047 0.33595 0.34441 0.35208 0.35621 0.35972 0.36019 0.37211 0.37508 0.37869 0.38277 0.38569 0.39383 0.39698 0.40743 0.41788 0.42643 0.43290 0.43965 0.44421 0.45116 0.47053 0.48463 0.49417 0.50591 0.51697 0.52864 0.53242 0.55984 0.56797 0.60245 0.60996 0.61278 0.61473 0.63026 0.64773 0.66113 0.67178 0.69320 0.71441 0.71696 0.72791 0.76112 0.78755 0.81512 0.83734 0.86551 0.87711 0.89641 0.90291 0.91152 0.93703 0.95298 0.97609 0.98387 1.00735 1.01405 1.04318 1.07516 1.09150 1.11679 1.12070 1.14305 1.16797 1.19445 1.20114 1.21367 1.27499 1.29919 1.36049 1.43361 1.46434 1.48386 1.70194 22.24931 22.36109 22.50224 22.53805 22.56734 22.57307 22.57558 22.64632 22.65474 22.67567 22.68132 22.69123 22.76808 22.78748 31.50615 41.56734 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 O 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 -0.265250 -0.455470 -0.732696 0.418230 0.432048 0.294620 0.138950 -0.008464 -0.416803 -0.423631 -0.398535 -0.350204 -0.249121 -0.222227 -0.222298 -0.241524 0.225845 0.247636 0.324128 0.231799 0.232441 0.236820 0.276585 0.230967 0.230739 0.231010 0.234404 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 N C C C C C C C C C C C C C C -0.265250 -0.131342 -0.259214 0.418230 0.432048 0.294620 0.138950 -0.008464 -0.185003 -0.191190 -0.161715 -0.073619 -0.018154 0.008512 0.008712 -0.007120 0.00000 -7.92288295e-01 -1.22193981e+00 -1.82169326e-01 2.09918867e+02 5.14951579e+00 1.70695555e+02 1.59073157e-02 -6.32284213e+00 8.98673138e+01 -12.1150 0.0004 0.0005 0.0009 3.7514 10.3289 54.9039 82.9204 124.2364 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.8997 82.9111 124.2330 153.8275 205.8379 257.5161 307.5493 327.1857 344.0079 352.7552 422.2818 444.6691 472.6205 493.8786 523.7220 559.6361 605.4258 615.8167 632.9541 657.0947 694.6514 733.2312 746.1245 750.5876 763.8928 789.9374 800.8511 830.5195 866.2277 887.5903 900.3386 928.6785 948.0656 968.4962 980.8854 998.0303 1035.6499 1040.6321 1076.7616 1104.9206 1126.7190 1167.7109 1174.3956 1176.6704 1200.8456 1212.2488 1242.3329 1275.5217 1280.5181 1324.1729 1331.4073 1375.1473 1383.5171 1414.7286 1439.5743 1455.2395 1463.2215 1476.6642 1491.7238 1569.8688 1593.8913 1606.6110 1611.9043 1617.3574 2970.6799 3060.7730 3122.8199 3123.5653 3127.5356 3139.2653 3145.5311 3154.5059 3166.8494 3170.0446 3486.3150 4.9283 5.0498 5.0908 4.0828 4.8336 4.4644 5.0948 3.1046 4.0568 7.2805 3.4865 3.5218 3.2996 4.8019 3.8301 4.7305 5.6490 4.0926 2.5455 3.9857 4.1329 2.9701 2.3997 1.9790 1.4571 1.9649 3.7460 2.7844 1.6138 1.8110 3.1581 1.7802 1.5222 1.4198 1.3266 1.3455 2.7651 2.1930 2.9177 2.1911 1.7711 1.1153 1.0600 1.0670 2.6188 2.3557 2.0419 1.3243 1.6201 1.7032 3.6733 3.4789 6.6435 2.4998 2.5378 2.3967 1.2050 2.3777 2.7190 5.4586 7.3630 5.2868 6.5165 5.2245 1.0658 1.0952 1.0867 1.0868 1.0896 1.0897 1.0933 1.0942 1.1006 1.0996 1.0746 0.0088 0.0205 0.0463 0.0569 0.1207 0.1744 0.2839 0.1958 0.2829 0.5338 0.3663 0.4103 0.4342 0.6901 0.6190 0.8729 1.2200 0.9144 0.6008 1.0139 1.1750 0.9408 0.7871 0.6569 0.5009 0.7224 1.4155 1.1316 0.7134 0.8406 1.5083 0.9046 0.8061 0.7846 0.7520 0.7896 1.7474 1.3992 1.9931 1.5760 1.3247 0.8960 0.8613 0.8704 2.2250 2.0396 1.8568 1.2695 1.5652 1.7595 3.8365 3.8761 7.4924 2.9478 3.0987 2.9904 1.5201 3.0547 3.5648 7.9261 11.0211 8.0401 9.9757 8.0521 5.5414 6.0451 6.2438 6.2477 6.2792 6.3273 6.3734 6.4152 6.5034 6.5107 7.6953 1.3014 1.1042 1.7051 0.3222 0.7916 2.4648 7.8075 2.3219 1.1119 2.7818 0.6727 7.3897 2.9962 9.3210 5.3229 1.9485 11.0032 15.6705 26.4485 1.4689 0.6357 6.6365 41.2761 51.3139 120.1882 17.6052 16.2387 3.9267 1.1465 1.5893 3.8726 0.2602 2.7671 3.7044 0.0643 0.9050 7.1932 6.4284 0.2780 10.3491 46.3267 0.3199 0.1017 1.5120 1.5391 0.5381 29.8222 1.2608 4.8674 4.5566 302.9489 15.4403 11.4804 10.7937 48.4293 10.5637 14.0634 8.0218 67.5829 138.9265 84.6533 39.7533 2.5134 95.7303 18.4946 13.6430 5.0359 6.9313 2.7924 12.6714 22.0110 15.2799 27.7996 20.9260 27.3493 8 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 0.02 0.02 0.13 0.00 0.04 0.06 0.01 0.10 0.15 0.03 0.04 0.10 -0.02 0.04 0.09 0.03 0.01 0.02 -0.03 0.02 0.03 0.00 0.03 0.08 0.08 0.00 0.05 -0.09 0.01 0.02 0.10 -0.05 -0.11 -0.10 -0.02 -0.09 0.15 -0.06 -0.08 -0.17 -0.04 -0.12 0.15 -0.09 -0.17 -0.17 -0.05 -0.18 0.01 0.13 0.23 0.02 0.18 0.09 -0.01 0.03 0.07 0.08 0.02 0.11 -0.08 0.02 0.06 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