Gaussian 09 GINC-KIMIK2032 CBGUSER 000291993 EM64L-G09RevD.01 10-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 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,9,7,11,6,8,4,12,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:28OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s4;s2s4;s4;s7;s5;s8s9;s3s8;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19096.inp" -scrdir="/scratch/" chk=000291993.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 000291993 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 16 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 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 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 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 4 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 2 5 6 11 12 5 6 7 9 18 19 8 20 10 11 10 21 22 23 13 14 15 24 16 25 17 26 17 27 28 1.4646 1.3775 1.4685 1.2937 1.4296 1.4203 1.4924 1.3788 1.3906 1.1047 1.1047 1.4173 1.0937 1.4047 1.4785 1.402 1.0856 1.092 1.1045 1.4073 1.4073 1.3959 1.0877 1.3959 1.0877 1.399 1.0896 1.399 1.0896 1.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 11 5 5 6 1 1 4 2 2 2 4 4 18 4 4 8 7 7 10 5 5 10 8 8 9 3 3 8 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 12 6 7 7 4 9 9 4 18 19 18 19 19 8 20 20 10 11 11 10 21 21 9 22 22 8 23 23 13 14 14 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 106.4521 109.1096 122.5369 106.6452 120.1741 133.1808 112.913 124.4046 122.6824 104.8801 105.7647 105.7542 114.1384 114.1519 111.199 118.2474 121.805 119.9477 120.5803 120.6725 118.7473 116.5363 121.7031 121.7605 121.7795 119.8445 118.376 119.9987 125.259 114.7423 119.5982 119.6011 120.5457 119.2756 120.1611 120.5572 119.2756 120.1616 120.5567 120.4911 119.6269 119.882 120.491 119.6269 119.8821 119.9203 120.0397 120.0397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 2 2 1 1 1 12 12 11 11 6 6 7 7 5 5 5 7 7 7 5 5 6 6 1 1 4 4 4 4 20 20 7 7 11 11 7 7 10 10 5 5 21 21 3 3 14 14 3 3 13 13 12 12 24 24 12 12 25 25 13 13 26 26 14 14 27 27 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 5 5 6 6 6 11 11 12 12 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 4 9 4 18 19 8 23 13 14 1 9 1 9 2 18 19 2 18 19 8 20 8 20 10 21 10 21 10 11 10 11 9 22 9 22 3 23 3 23 8 22 8 22 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 28 -0.0325 0.0127 -179.9934 0.0385 -120.9376 121.025 179.9973 0.0002 92.9074 -92.8611 0.0115 -179.9826 -179.9929 0.013 -0.0303 115.2546 -115.3095 179.9748 -64.7402 64.6957 -0.0073 179.9903 179.987 -0.0155 179.9975 -0.0027 -0.0091 179.9907 -0.0014 179.998 -179.999 0.0004 0.0052 -179.9953 -179.9943 0.0052 -0.1115 179.886 179.888 -0.1146 0.0001 -179.9994 -179.9997 0.0008 173.9781 -5.1324 -0.198 -179.3084 -173.9775 5.1331 0.1984 179.309 0.2172 -179.7749 179.324 -0.6681 -0.218 179.7745 -179.325 0.6675 -0.2381 179.9536 179.754 -0.0544 0.2385 -179.9532 -179.7539 0.0544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40293 LenC2= 6643 LenP2D= 22099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.07D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00704 0.00847 0.01052 0.01320 0.01550 0.01665 0.01702 0.01925 0.01953 0.02038 0.02044 0.02063 0.02080 0.02101 0.02113 0.02119 0.02124 0.02136 0.02143 0.02186 0.02210 0.03086 0.04379 0.05927 0.07189 0.10710 0.10985 0.14177 0.14718 0.15587 0.15975 0.15992 0.15999 0.16013 0.16015 0.16067 0.16301 0.21240 0.21934 0.21981 0.22348 0.22685 0.23318 0.23697 0.24414 0.24702 0.25047 0.27196 0.28825 0.29421 0.32733 0.33171 0.33214 0.33377 0.34408 0.34583 0.34857 0.34865 0.35064 0.35093 0.35123 0.35298 0.36820 0.39928 0.40942 0.41359 0.41604 0.41986 0.44323 0.44589 0.44816 0.45359 0.45752 0.46084 0.46403 0.48219 0.51188 0.69843 RFO step: Lambda=-2.42074337D-06. 1 2 3 0.00225303 0.00000464 0.00000000 0.00000224 0.00000064 0.00000064 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 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 2.96663 2.63571 2.83960 2.48076 2.68442 2.67512 2.86225 2.63616 2.66277 2.09188 2.09123 2.70009 2.06839 2.69020 2.77428 2.66597 2.06440 2.07247 2.09944 2.68763 2.69571 2.66299 2.06890 2.66510 2.07218 2.67580 2.07065 2.67394 2.07113 2.07003 1.83838 1.86718 2.12153 1.89471 2.09776 2.29070 1.98938 2.15707 2.13674 1.83452 1.88195 1.87484 1.96628 1.96804 1.93126 2.07843 2.14286 2.06190 2.08509 2.10893 2.08916 2.04043 2.11329 2.12947 2.12793 2.08026 2.07500 2.12899 2.13288 2.02091 2.04968 2.15598 2.07632 2.10239 2.06354 2.11722 2.09817 2.09045 2.09373 2.10030 2.08928 2.09355 2.10238 2.08789 2.09284 2.08624 2.09843 2.09840 -0.03128 0.01845 -3.12503 0.03165 -2.06970 2.13150 3.07910 -0.09438 2.57913 -0.61575 0.00153 -3.13820 3.13937 -0.00035 -0.02165 2.02306 -2.05873 3.12425 -1.11423 1.08717 0.00092 -3.14123 3.13780 -0.00436 -3.14004 0.00270 -0.00049 -3.14094 -0.00066 -3.14086 3.14147 0.00126 -0.00020 3.14013 3.14002 -0.00284 -0.03437 3.13719 3.10861 -0.00301 0.00076 -3.13957 3.14120 0.00087 3.12852 -0.02200 0.03770 -3.11282 -3.11153 -0.01381 -0.02400 3.07372 -0.02487 3.12773 3.12593 -0.00466 -0.00257 3.12670 -3.10021 0.02905 -0.00214 -3.12733 3.12842 0.00324 0.01582 3.14101 -3.11341 0.01178 -0.00011 0.00000 -0.00026 -0.00047 0.00000 0.00008 0.00010 0.00021 0.00005 0.00003 0.00002 -0.00003 -0.00003 0.00002 0.00052 0.00020 0.00000 0.00002 0.00005 0.00011 -0.00011 0.00018 -0.00003 0.00024 -0.00002 0.00018 0.00000 0.00007 0.00004 0.00000 0.00011 -0.00001 0.00004 -0.00005 -0.00001 0.00006 -0.00013 0.00013 -0.00001 0.00006 0.00001 -0.00007 -0.00003 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00006 -0.00004 -0.00003 0.00002 0.00000 0.00004 -0.00002 -0.00002 0.00010 0.00002 -0.00011 -0.00002 -0.00007 0.00009 -0.00004 0.00000 0.00004 -0.00002 0.00005 -0.00003 -0.00003 -0.00002 0.00005 0.00000 0.00003 -0.00003 0.00000 0.00007 -0.00007 -0.00004 0.00002 0.00003 0.00004 0.00004 0.00005 -0.00021 0.00006 -0.00001 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00015 -0.00011 0.00014 -0.00012 -0.00002 0.00000 -0.00002 0.00000 0.00007 0.00005 0.00002 0.00000 -0.00006 -0.00001 0.00000 0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00006 -0.00004 0.00000 0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00003 -0.00035 -0.00032 -0.00017 0.00030 0.00045 0.00032 -0.00003 0.00005 0.00006 0.00002 0.00004 -0.00004 0.00002 -0.00005 -0.00007 0.00007 0.00000 0.00001 -0.00003 0.00000 0.00021 0.00000 -0.00001 0.00017 -0.00001 0.00014 0.00001 -0.00010 -0.00001 0.00002 0.00017 0.00004 0.00002 -0.00011 -0.00006 0.00017 -0.00010 0.00010 0.00000 0.00002 -0.00007 0.00007 -0.00001 0.00014 -0.00014 -0.00005 -0.00004 0.00009 0.00018 -0.00011 -0.00006 0.00000 0.00005 -0.00005 -0.00006 0.00005 0.00001 -0.00006 -0.00001 0.00013 0.00040 -0.00031 -0.00010 -0.00007 0.00008 -0.00002 0.00017 -0.00030 0.00012 0.00011 0.00003 -0.00014 -0.00020 0.00012 0.00007 0.00005 -0.00013 0.00006 0.00074 -0.00049 -0.00049 -0.00071 -0.00067 -0.00051 -0.00386 -0.00055 0.00115 0.00082 0.00004 0.00005 0.00000 0.00001 0.00044 0.00036 0.00028 0.00049 0.00041 0.00033 0.00018 -0.00016 0.00013 -0.00021 -0.00011 0.00002 -0.00012 0.00001 -0.00026 -0.00023 0.00006 0.00009 0.00016 0.00013 0.00013 0.00010 0.00182 -0.00129 0.00186 -0.00126 0.00003 0.00006 -0.00010 -0.00007 0.00065 0.00008 0.00097 0.00040 -0.00047 -0.00060 -0.00079 -0.00092 -0.00053 -0.00072 0.00006 -0.00013 0.00016 -0.00037 0.00030 -0.00023 -0.00011 0.00082 0.00008 0.00101 0.00029 -0.00064 0.00082 -0.00011 -0.00010 0.00024 -0.00083 -0.00111 -0.00042 -0.00012 0.00042 0.00024 -0.00003 0.00008 0.00003 -0.00004 -0.00011 0.00002 0.00154 0.00030 0.00002 0.00002 0.00013 0.00010 -0.00056 0.00040 -0.00006 0.00017 -0.00007 0.00008 -0.00001 0.00031 0.00010 -0.00003 0.00015 -0.00012 0.00060 -0.00019 0.00013 0.00007 -0.00023 0.00039 -0.00016 0.00023 0.00039 -0.00069 -0.00007 -0.00021 0.00034 0.00016 -0.00015 -0.00001 -0.00036 0.00044 -0.00008 -0.00002 -0.00003 0.00005 0.00025 -0.00010 -0.00015 0.00046 0.00060 -0.00097 -0.00083 0.00048 0.00051 -0.00007 -0.00010 0.00017 -0.00044 0.00094 -0.00043 -0.00026 -0.00016 0.00042 0.00030 0.00000 -0.00028 -0.00004 0.00052 -0.00049 -0.00435 0.00258 0.00256 0.00438 0.00415 0.00391 -0.00019 0.00332 -0.00185 0.00179 0.00018 0.00020 0.00008 0.00010 -0.00298 -0.00241 -0.00218 -0.00287 -0.00229 -0.00207 -0.00054 -0.00004 -0.00066 -0.00016 0.00056 0.00020 0.00053 0.00018 0.00033 -0.00021 -0.00015 -0.00069 0.00033 -0.00028 0.00086 0.00025 0.00270 -0.00062 0.00216 -0.00116 -0.00074 -0.00013 -0.00038 0.00023 0.00328 0.00345 -0.00020 -0.00002 -0.00314 -0.00122 0.00052 0.00243 0.00022 0.00055 0.00005 0.00037 -0.00087 0.00095 -0.00282 -0.00099 -0.00054 0.00027 -0.00087 -0.00006 0.00087 0.00007 -0.00096 -0.00176 -0.00045 -0.00008 -0.00100 -0.00081 0.00002 0.00020 0.00039 0.00029 0.00003 0.00010 0.00007 -0.00008 -0.00009 -0.00003 0.00147 0.00037 0.00002 0.00003 0.00010 0.00010 -0.00035 0.00040 -0.00007 0.00035 -0.00008 0.00022 0.00000 0.00021 0.00009 -0.00001 0.00032 -0.00008 0.00062 -0.00031 0.00006 0.00024 -0.00033 0.00049 -0.00016 0.00025 0.00032 -0.00062 -0.00008 -0.00008 0.00020 0.00011 -0.00020 0.00008 -0.00018 0.00032 -0.00014 -0.00002 0.00003 0.00000 0.00019 -0.00005 -0.00014 0.00040 0.00059 -0.00084 -0.00043 0.00017 0.00040 -0.00014 -0.00001 0.00015 -0.00027 0.00065 -0.00032 -0.00015 -0.00013 0.00028 0.00011 0.00012 -0.00021 0.00001 0.00040 -0.00043 -0.00361 0.00209 0.00206 0.00367 0.00347 0.00340 -0.00405 0.00277 -0.00070 0.00261 0.00022 0.00025 0.00008 0.00011 -0.00254 -0.00204 -0.00190 -0.00238 -0.00188 -0.00174 -0.00036 -0.00019 -0.00053 -0.00037 0.00045 0.00022 0.00042 0.00019 0.00007 -0.00044 -0.00009 -0.00060 0.00049 -0.00015 0.00099 0.00035 0.00453 -0.00191 0.00402 -0.00242 -0.00071 -0.00008 -0.00048 0.00016 0.00393 0.00353 0.00077 0.00037 -0.00360 -0.00182 -0.00027 0.00151 -0.00031 -0.00018 0.00010 0.00024 -0.00071 0.00059 -0.00251 -0.00122 -0.00065 0.00109 -0.00079 0.00095 0.00116 -0.00057 -0.00014 -0.00187 2.96618 2.63563 2.83860 2.47995 2.68444 2.67532 2.86265 2.63645 2.66280 2.09198 2.09130 2.70001 2.06830 2.69018 2.77576 2.66634 2.06442 2.07250 2.09954 2.68773 2.69536 2.66339 2.06883 2.66544 2.07210 2.67603 2.07065 2.67414 2.07123 2.07002 1.83870 1.86709 2.12214 1.89440 2.09783 2.29095 1.98905 2.15756 2.13657 1.83477 1.88227 1.87422 1.96620 1.96796 1.93146 2.07854 2.14267 2.06198 2.08491 2.10926 2.08902 2.04041 2.11332 2.12946 2.12812 2.08020 2.07486 2.12939 2.13347 2.02008 2.04925 2.15616 2.07672 2.10225 2.06353 2.11737 2.09791 2.09110 2.09342 2.10015 2.08915 2.09383 2.10249 2.08801 2.09263 2.08625 2.09883 2.09797 -0.03489 0.02055 -3.12297 0.03532 -2.06623 2.13490 3.07504 -0.09161 2.57843 -0.61314 0.00175 -3.13795 3.13946 -0.00024 -0.02418 2.02102 -2.06062 3.12187 -1.11611 1.08543 0.00057 -3.14142 3.13726 -0.00472 -3.13958 0.00292 -0.00007 -3.14076 -0.00059 -3.14130 3.14138 0.00067 0.00029 3.13997 3.14101 -0.00249 -0.02985 3.13528 3.11263 -0.00543 0.00004 -3.13965 3.14072 0.00103 3.13244 -0.01848 0.03847 -3.11245 -3.11514 -0.01563 -0.02427 3.07524 -0.02518 3.12755 3.12603 -0.00442 -0.00328 3.12728 -3.10272 0.02783 -0.00279 -3.12623 3.12763 0.00419 0.01698 3.14044 -3.11355 0.00991 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000523 0.000088 0.008686 0.002251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.851539e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 2 5 6 11 12 5 6 7 9 18 19 8 20 10 11 10 21 22 23 13 14 15 24 16 25 17 26 17 27 28 1.5699 1.3948 1.5027 1.3128 1.4205 1.4156 1.5146 1.395 1.4091 1.107 1.1066 1.4288 1.0945 1.4236 1.4681 1.4108 1.0924 1.0967 1.111 1.4222 1.4265 1.4092 1.0948 1.4103 1.0966 1.416 1.0957 1.415 1.096 1.0954 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 1 11 5 5 6 1 1 4 2 2 2 4 4 18 4 4 8 7 7 10 5 5 10 8 8 9 3 3 8 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 6 12 6 7 7 4 9 9 4 18 19 18 19 19 8 20 20 10 11 11 10 21 21 9 22 22 8 23 23 13 14 14 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 105.3316 106.9814 121.5545 108.559 120.1929 131.2477 113.9828 123.5911 122.426 105.1102 107.8275 107.4204 112.6595 112.7603 110.6528 119.0851 122.777 118.1379 119.4667 120.8329 119.7003 116.9081 121.0825 122.0094 121.9212 119.1899 118.8889 121.9821 122.2048 115.7899 117.4381 123.5288 118.9643 120.458 118.2324 121.3076 120.2164 119.7739 119.962 120.3383 119.7069 119.9518 120.4577 119.6275 119.9111 119.5325 120.2312 120.2296 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 5 2 2 1 1 1 12 12 11 11 6 6 7 7 5 5 5 7 7 7 5 5 6 6 1 1 4 4 4 4 20 20 7 7 11 11 7 7 10 10 5 5 21 21 3 3 14 14 3 3 13 13 12 12 24 24 12 12 25 25 13 13 26 26 14 14 27 1 1 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 5 5 6 6 6 11 11 12 12 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 4 9 4 18 19 8 23 13 14 1 9 1 9 2 18 19 2 18 19 8 20 8 20 10 21 10 21 10 11 10 11 9 22 9 22 3 23 3 23 8 22 8 22 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 28 15 -1.7924 1.0572 -179.0511 1.8134 -118.5853 122.1259 176.4193 -5.4077 147.7735 -35.28 0.0875 -179.8056 179.8729 -0.0202 -1.2402 115.9127 -117.9564 179.0065 -63.8406 62.2903 0.053 -179.9791 179.7825 -0.2496 -179.9108 0.1546 -0.028 -179.9627 -0.0377 -179.9582 179.9929 0.0724 -0.0114 179.916 179.91 -0.1627 -1.9694 179.7476 178.1103 -0.1727 0.0433 -179.8842 179.9773 0.0498 179.2507 -1.2607 2.1599 -178.3514 -178.2778 -0.7912 -1.3753 176.1113 -1.4248 179.2057 179.1025 -0.267 -0.1473 179.1465 -177.6291 1.6647 -0.1226 -179.1826 179.2453 0.1854 0.9065 179.9665 -178.3853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,10,9,7,11,6,8,4,12,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:28OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s4;s2s4;s4;s7;s5;s8s9;s3s8;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.464587 0.000000 6.355747 6.563154 0.000000 2.331975 2.347241 4.226056 0.000000 1.377509 2.277127 5.036302 1.420270 0.000000 2.389515 1.468518 5.402230 1.492437 2.336421 0.000000 3.616069 3.713824 2.850000 1.378806 2.426282 2.635292 0.000000 4.134510 4.662053 2.402518 2.399922 2.763534 3.858871 1.417308 0.000000 2.448698 3.627529 4.851176 2.466577 1.390626 3.676276 2.864291 2.452199 0.000000 3.678301 4.615809 3.657438 2.784528 2.375179 4.244495 2.451088 1.404742 1.401988 0.000000 5.612957 6.084230 1.293697 3.762541 4.241408 5.142107 2.516443 1.478459 3.786369 2.481300 0.000000 7.775583 7.987484 1.429649 5.654157 6.443786 6.797648 4.276685 3.745493 6.155071 4.870246 2.388947 0.000000 8.560976 8.762341 2.451877 6.463838 7.244004 7.570126 5.117186 4.598307 6.935972 5.656167 3.282913 1.407264 0.000000 8.560978 8.761779 2.451912 6.463023 7.244007 7.568828 5.116092 4.598102 6.936604 5.656839 3.282623 1.407264 2.444127 0.000000 9.943118 10.130544 3.722394 7.829414 8.619624 8.909596 6.470823 5.940603 8.275782 6.962214 4.564454 2.418737 1.395932 2.805106 0.000000 9.943123 10.130064 3.722419 7.828749 8.619630 8.908504 6.469967 5.940449 8.276311 6.962760 4.564252 2.418740 2.805108 1.395934 2.422131 0.000000 10.569352 10.752370 4.219884 8.432417 9.233587 9.511593 7.053630 6.511414 8.872678 7.533269 5.088143 2.794039 2.426433 2.426432 1.398981 1.398979 0.000000 3.100333 2.063565 5.656122 2.189990 3.092830 1.104665 3.082354 4.358671 4.377107 4.860903 5.532907 6.999952 7.889527 7.600193 9.171934 8.926534 9.639429 0.000000 3.100843 2.063426 5.655256 2.190150 3.093338 1.104663 3.082324 4.358898 4.377759 4.861423 5.532998 6.999158 7.601108 7.887084 8.927165 9.169715 9.638604 1.822935 0.000000 4.496489 4.303148 2.539707 2.164868 3.431866 2.980709 1.093657 2.180010 3.957775 3.438596 2.736722 3.868376 4.684588 4.682617 5.982250 5.980721 6.537972 3.205691 3.205281 0.000000 2.747738 4.139634 5.806548 3.454362 2.167753 4.498735 3.949875 3.441538 1.085621 2.178633 4.659447 7.048268 7.797103 7.798134 9.109257 9.110136 9.701452 5.200616 5.201395 5.043389 0.000000 4.581719 5.637177 3.970605 3.876523 3.365258 5.333818 3.438382 2.166258 2.147879 1.092041 2.682060 4.959893 5.679336 5.680599 6.892954 6.893991 7.428029 5.937058 5.937647 4.336396 2.492711 0.000000 6.160743 6.827749 2.131531 4.584153 4.789253 6.031562 3.468950 2.184672 4.027766 2.626312 1.104535 2.717229 3.464170 3.463594 4.599695 4.599271 5.074869 6.466714 6.467499 3.821867 4.708424 2.353301 0.000000 8.217715 8.418897 2.678799 6.194421 6.941958 7.271208 4.927151 4.457328 6.664571 5.461600 3.332341 2.168318 1.087696 3.428714 2.162305 3.892740 3.414336 7.718678 7.188932 4.553839 7.511248 5.531080 3.564755 0.000000 8.217728 8.417875 2.678864 6.192926 6.941974 7.268827 4.925149 4.456962 6.665743 5.462837 3.331843 2.168322 3.428716 1.087694 3.892736 2.162300 3.414329 7.186513 7.714940 4.550261 7.513149 5.533379 3.563767 4.325883 0.000000 10.635555 10.815833 4.600883 8.554542 9.331688 9.605192 7.228657 6.713586 8.983829 7.692074 5.386713 3.407037 2.153981 3.894687 1.089589 3.409017 2.159450 9.932459 9.528123 6.741439 9.793125 7.598145 5.384495 2.487600 4.982310 0.000000 10.635560 10.815031 4.600917 8.553457 9.331696 9.603388 7.227292 6.713343 8.984694 7.692951 5.386407 3.407039 3.894688 2.153983 3.409017 1.089588 2.159449 9.526518 9.929340 6.739024 9.794578 7.599817 5.383850 4.982313 2.487593 4.307858 0.000000 11.656800 11.832115 5.306968 9.516201 10.320108 10.579016 8.137570 7.593642 9.942080 8.592530 6.161790 3.881547 3.410214 3.410213 2.159410 2.159408 1.087508 10.687794 10.686962 7.601060 10.753694 8.444128 6.093440 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74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13266 0.85885 0.98704 0.91712 1.10696 0.86055 1.35731 0.26811 0.19012 0.45102 1.13274 0.85886 0.98989 0.91664 1.09734 0.76265 1.43794 0.32103 0.14548 0.48040 1.15965 0.83042 0.87092 0.79148 0.96730 1.11361 0.86454 -0.01562 0.25828 0.28324 1.17428 0.81394 0.75506 0.38712 0.94759 0.86539 0.82649 -0.10228 -0.08774 0.24066 1.17440 0.81382 0.78347 0.31309 0.76811 0.97735 0.82367 0.02563 -0.08668 0.19395 1.17434 0.81409 0.74957 0.65288 0.72701 0.91012 0.99009 0.06520 0.10464 0.23325 1.17432 0.81393 0.74815 0.58978 0.92918 0.95063 0.75329 0.12974 0.21730 0.20058 1.17432 0.81399 0.75597 0.39718 0.90962 0.91712 0.79961 -0.13453 -0.34253 0.21754 1.17428 0.81415 0.74689 0.52768 0.92940 0.92072 0.80558 0.08336 0.10744 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1.4909 16.5485 7.4035 1.1281 1.5943 -8038.5122 -584.3575 -331.1491 133.6258 -16.2822 -4.2001 0.8225 -8.7290 4.7320 -1378.8811 -1230.7769 -180.9240 4.2136 -2.8199 -5.9777 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 0 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,10,9,7,11,6,8,4,12,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:28OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s4;s2s4;s4;s7;s5;s8s9;s3s8;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.569874 0.000000 6.443606 6.668084 0.000000 2.356773 2.395553 4.290847 0.000000 1.394758 2.359605 5.101267 1.415613 0.000000 2.469898 1.502651 5.452211 1.514638 2.379698 0.000000 3.654478 3.772807 2.898222 1.394998 2.436445 2.650718 0.000000 4.191761 4.760860 2.433143 2.434215 2.801606 3.903438 1.428828 0.000000 2.470938 3.732133 4.907799 2.475607 1.409079 3.732519 2.872785 2.478052 0.000000 3.715333 4.721570 3.708237 2.807313 2.403134 4.298269 2.463607 1.423594 1.410770 0.000000 5.659776 6.164207 1.312763 3.784835 4.269469 5.164218 2.519339 1.468088 3.808698 2.500580 0.000000 7.845092 8.084171 1.420533 5.709217 6.488646 6.845066 4.316068 3.748972 6.180895 4.885665 2.386005 0.000000 8.748847 8.808555 2.429517 6.510526 7.441187 7.472884 5.136464 4.825051 7.281332 6.049747 3.587071 1.422232 0.000000 8.556361 8.964246 2.508272 6.580916 7.176940 7.819604 5.229894 4.406660 6.656595 5.290358 2.979472 1.426508 2.454108 0.000000 10.127748 10.210880 3.730691 7.903363 8.803461 8.870604 6.521520 6.125441 8.565715 7.278684 4.793276 2.457734 1.409193 2.827946 0.000000 9.963547 10.344569 3.782082 7.961080 8.583346 9.162255 6.594810 5.804507 8.046161 6.666534 4.361125 2.459442 2.825277 1.410309 2.445889 0.000000 10.682102 10.915441 4.264421 8.549606 9.316681 9.638057 7.155292 6.544393 8.909020 7.550859 5.111762 2.845513 2.450829 2.452401 1.415974 1.414986 0.000000 3.188912 2.121759 5.662783 2.193491 3.124531 1.106974 3.063223 4.364360 4.415014 4.884809 5.510418 6.996636 7.611457 7.929185 8.972667 9.239486 9.714948 0.000000 3.211012 2.116192 5.639331 2.194467 3.139158 1.106632 3.056146 4.363573 4.429990 4.892984 5.505749 6.994381 7.433596 8.108230 8.828839 9.401264 9.729368 1.820484 0.000000 4.546182 4.357659 2.558116 2.190269 3.447213 2.994166 1.094547 2.171326 3.966717 3.443547 2.713587 3.896780 4.499080 4.980920 5.889258 6.262003 6.653796 3.181930 3.164640 0.000000 2.754050 4.243766 5.872186 3.464613 2.183653 4.559172 3.965095 3.475392 1.092435 2.194883 4.694391 7.079993 8.223678 7.435150 9.467244 8.797142 9.729140 5.249325 5.268126 5.059131 0.000000 4.622757 5.752363 4.014310 3.903957 3.400232 5.393141 3.453831 2.179966 2.165171 1.096703 2.704585 4.961187 6.201505 5.114050 7.304910 6.415833 7.404028 5.965480 5.974064 4.340457 2.519882 0.000000 6.231754 6.940425 2.124187 4.626417 4.844456 6.079694 3.487553 2.192890 4.076885 2.667268 1.110977 2.663909 3.954168 2.775508 4.950622 4.079674 5.008378 6.468722 6.468551 3.809268 4.772841 2.397895 0.000000 8.463497 8.371310 2.611661 6.183897 7.227380 6.992858 4.878718 4.829441 7.242773 6.132179 3.823991 2.166682 1.094814 3.437541 2.188110 3.919815 3.450840 7.156614 6.812265 4.118864 8.234293 6.440222 4.404870 0.000000 8.136051 8.681647 2.765490 6.339243 6.767964 7.654099 5.076358 4.095478 6.122726 4.768771 2.790126 2.188809 3.448470 1.096552 3.923774 2.176257 3.444199 7.756955 8.079741 5.023029 6.816390 4.483436 2.370317 4.341432 0.000000 10.873064 10.853031 4.600433 8.611624 9.584050 9.473525 7.258858 6.987583 9.430007 8.182932 5.721401 3.447869 2.171837 3.923675 1.095738 3.439900 2.180573 9.570531 9.324296 6.540939 10.355456 8.258976 5.943522 2.521159 5.019394 0.000000 10.600617 11.075112 4.674636 8.705319 9.223264 9.953349 7.375328 6.483835 8.580486 7.199179 5.071838 3.450332 3.921055 2.172196 3.439919 1.095997 2.179460 10.008712 10.269961 7.128374 9.248704 6.825465 4.624462 5.015463 2.499925 4.346931 0.000000 11.775399 12.007024 5.359647 9.643769 10.408011 10.720366 8.249355 7.630578 9.977056 8.608061 6.190123 3.940925 3.443176 3.444511 2.183305 2.182397 1.095413 10.778486 10.797211 7.731981 10.776111 8.412753 6.027572 4.358821 4.347914 2.514578 2.513042 0.000000 1.6740355 0.1663092 0.1539011 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= 182 182 183 183 183 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40293 LenC2= 6620 LenP2D= 21989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.41D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -744.004286633036 -744.049844503554 -0.045557870519 -744.138478641368 -0.088634137814 -742.167724973707 1.970753667661 -743.972589541043 -1.804864567336 -744.177148044171 -0.204558503128 -744.206773674307 -0.029625630136 -744.208427621680 -0.001653947373 -744.209416405566 -0.000988783886 -744.209498067877 -0.000081662311 -744.209501151181 -0.000003083304 -744.209441456057 0.000059695124 -744.209441657672 -0.000000201615 -744.209441668034 -0.000000010362 -744.209441781017 -0.000000112983 -744.209441803228 -0.000000022212 -744.209441804081 -0.000000000853 -744.209441804212 -0.000000000131 -744.209441804240 -0.000000000028 -744.209441804 19 7.413362946845e+02 -3.802073723073e+03 1.282661742547e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.29830391e-01 -3.14664805e-01 1.10448230e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 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 -0.007771629 -0.037628227 0.000893661 -0.028293550 0.031700680 -0.000866306 0.014298592 0.004685391 -0.000081594 -0.009254613 -0.008491308 0.000158768 0.009379445 0.004723501 -0.000088149 0.003683057 0.016901476 -0.000376415 0.005013078 0.007046825 -0.000153036 0.016251915 -0.001557131 0.000093161 -0.002065449 -0.007599891 0.000166289 -0.001194680 -0.007706743 0.000197129 -0.018097323 -0.001200758 0.000000040 -0.018009692 0.001789788 -0.000090511 -0.003345693 0.000102172 -0.004244738 -0.003369320 0.000303443 0.004214598 0.005668553 -0.001090124 -0.008485775 0.005619407 -0.000677583 0.008562090 0.011759651 0.000710961 0.000015019 0.004790017 0.002927199 -0.000147003 0.004811099 0.002907479 0.000044607 0.002454972 -0.001569945 0.000039665 -0.003180132 -0.003451842 0.000068948 0.002443795 -0.002179095 0.000065131 0.005872184 -0.001501953 0.000030234 -0.003560512 0.000272119 -0.003497976 -0.003582400 0.000449995 0.003459650 0.002124145 -0.000264388 -0.003822963 0.002102782 -0.000065624 0.003842543 0.005452303 0.000463586 0.000002935 0.037628227 0.008356122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -744.221714582825 -744.222207505905 -0.000492923080 -744.222181329472 0.000026176432 -744.222211850062 -0.000030520590 -744.222263277703 -0.000051427641 -744.222261143860 0.000002133843 -744.222263668585 -0.000002524725 -744.222263681568 -0.000000012983 -744.222263723189 -0.000000041621 -744.222263725847 -0.000000002658 -744.222263726041 -0.000000000195 -744.222263726111 -0.000000000069 -744.222263726107 0.000000000004 -744.222263726 13 7.405976895475e+02 -3.780061573699e+03 1.272152196643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.853722 -18.835030 -14.005031 -9.987122 -9.976664 -9.952895 -9.944144 -9.942694 -9.932548 -9.932068 -9.930451 -9.928533 -9.911875 -9.910775 -9.910091 -9.908958 -9.906459 -1.036321 -0.880787 -0.861479 -0.804539 -0.771903 -0.727679 -0.706032 -0.679378 -0.670758 -0.630764 -0.593980 -0.577892 -0.556219 -0.545387 -0.514029 -0.483100 -0.478975 -0.467714 -0.444087 -0.437919 -0.419038 -0.411397 -0.406634 -0.398761 -0.391463 -0.377279 -0.374518 -0.369857 -0.354817 -0.346406 -0.337856 -0.330506 -0.327023 -0.319780 -0.308985 -0.296927 -0.259005 -0.248882 -0.231273 -0.229092 -0.203509 -0.190417 -0.115129 -0.096655 -0.060112 -0.040979 -0.030068 0.003385 0.033537 0.081831 0.085322 0.091837 0.098066 0.102913 0.107003 0.129466 0.131710 0.136114 0.138494 0.139259 0.149301 0.158077 0.160217 0.177591 0.190942 0.195652 0.211798 0.214706 0.228212 0.233784 0.237009 0.243366 0.257672 0.260680 0.270524 0.279716 0.283448 0.292093 0.301568 0.315721 0.327272 0.329428 0.335462 0.340052 0.345756 0.349970 0.352499 0.362557 0.367183 0.372733 0.381850 0.384197 0.384733 0.392315 0.399215 0.400870 0.404514 0.414866 0.416903 0.421131 0.425398 0.440363 0.452518 0.463088 0.472722 0.489193 0.495618 0.508165 0.514711 0.535527 0.556845 0.590899 0.599287 0.603953 0.616203 0.625076 0.628484 0.633447 0.656065 0.674815 0.682630 0.688204 0.711456 0.725434 0.754251 0.765306 0.776487 0.799633 0.862560 0.885022 0.902641 0.914871 0.920074 0.926838 0.939979 0.951387 0.959490 0.963720 0.988223 1.020109 1.030463 1.052380 1.073112 1.086959 1.106428 1.114721 1.152378 1.156648 1.206982 1.234820 1.274807 1.294291 1.348034 1.416737 1.472356 1.521648 1.545397 1.759759 22.254105 22.325686 22.489373 22.534590 22.536275 22.551024 22.561729 22.592731 22.628993 22.664313 22.665124 22.699171 22.765292 22.769233 31.558566 41.423866 41.487680 29.116626 29.118857 22.045509 15.953152 15.957152 15.954329 15.952853 15.956101 15.954849 15.955222 15.954138 15.953837 15.955909 15.954939 15.956114 15.956289 15.954760 2.493403 2.772136 1.900260 1.598536 1.550734 1.716252 1.693526 1.611080 1.743882 1.696652 1.763164 1.470790 1.572495 1.588591 1.512652 1.215317 1.554119 1.502792 1.115765 1.414819 1.412629 1.349732 1.402384 1.354634 1.356135 1.188891 1.437041 1.720164 1.762847 1.639079 2.079171 1.360031 1.520252 1.458469 1.363170 1.412673 1.552760 1.202470 1.366634 1.504895 1.896643 1.820544 3.336808 1.626093 1.414585 1.373454 1.590634 1.736113 2.012881 1.564082 1.654081 1.300404 1.378191 1.697930 1.272628 1.244673 1.718387 1.525238 1.401445 1.239431 1.198737 1.285089 1.279342 1.203399 1.720212 1.784345 1.255249 1.218029 1.503085 1.324690 1.404159 1.327561 1.399729 1.534052 1.516928 1.240260 1.314220 1.487803 1.514129 1.982775 1.669224 1.422220 1.411225 1.632041 1.564304 1.681119 1.714054 1.887907 1.825067 2.056151 1.691422 1.967439 1.597280 1.584571 1.921313 1.417503 1.902809 1.740723 1.986031 2.119769 2.071978 2.248640 2.457446 1.711883 1.956306 1.802160 1.749850 1.751595 2.255247 1.897709 2.698664 2.221749 1.956059 2.741787 2.721351 3.260009 2.027314 2.385099 2.365824 2.393338 2.346772 2.508519 2.686247 2.622049 2.075992 2.542968 2.555755 2.299319 2.568257 2.705737 2.902307 2.933546 2.867664 2.796473 2.921661 2.876892 2.753357 2.953079 2.876864 2.988647 2.981335 2.909652 2.586018 2.977099 2.849726 2.797515 2.665625 2.556750 2.657887 2.647270 2.791888 2.663564 2.779515 2.890602 2.908391 4.001522 5.201569 5.185927 57.410433 57.409752 57.414014 57.405158 57.408422 57.405735 57.400376 57.401087 57.391503 57.391528 57.394723 57.399514 57.381111 57.383730 80.067169 105.845485 105.841103 7.405976895475D+02 PT3426.500S 2018-04-10T13:18:53.000+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 O 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 -0.129735 -0.142979 -0.123828 0.179485 0.213181 -0.421186 -0.506920 0.491712 -0.354280 -0.369662 -0.417251 0.346555 -0.404811 -0.404753 -0.205180 -0.205203 -0.257420 0.245136 0.245164 0.293683 0.264179 0.239614 0.235220 0.249787 0.249763 0.229225 0.229221 0.231282 0.00000 -9.95289 -9.94414 -9.94269 -9.93255 -9.93207 -9.93045 -9.92853 -9.91188 -9.91078 -9.91009 -9.90896 -9.90646 -1.03632 -0.88079 -0.86148 -0.80454 -0.77190 -0.72768 -0.70603 -0.67938 -0.67076 -0.63076 -0.59398 -0.57789 -0.55622 -0.54539 -0.51403 -0.48310 -0.47898 -0.46771 -0.44409 -0.43792 -0.41904 -0.41140 -0.40663 -0.39876 -0.39146 -0.37728 -0.37452 -0.36986 -0.35482 -0.34641 -0.33786 -0.33051 -0.32702 -0.31978 -0.30899 -0.29693 -0.25901 -0.24888 -0.23127 -0.22909 -0.20351 -0.19042 -0.11513 -0.09666 -0.06011 -0.04098 -0.03007 0.00339 0.03354 0.08183 0.08532 0.09184 0.09807 0.10291 0.10700 0.12947 0.13171 0.13611 0.13849 0.13926 0.14930 0.15808 0.16022 0.17759 0.19094 0.19565 0.21180 0.21471 0.22821 0.23378 0.23701 0.24337 0.25767 0.26068 0.27052 0.27972 0.28345 0.29209 0.30157 0.31572 0.32727 0.32943 0.33546 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13277 0.85876 0.99486 0.92696 1.08508 0.89900 1.29284 0.26909 0.25455 0.43203 1.13288 0.85875 1.00009 0.93075 1.06709 0.81922 1.35141 0.32483 0.21494 0.44948 1.15968 0.83037 0.87604 0.76404 0.95860 1.08405 0.89425 0.00742 0.24473 0.27373 1.17432 0.81395 0.75465 0.40494 0.93914 0.85349 0.82778 -0.09695 -0.06175 0.20861 1.17443 0.81384 0.78151 0.33837 0.76676 0.95182 0.83370 0.01633 -0.05665 0.16837 1.17438 0.81410 0.74770 0.67011 0.71586 0.91122 0.97619 0.06034 0.12341 0.21415 1.17435 0.81394 0.74829 0.59859 0.92177 0.92531 0.77133 0.12955 0.21478 0.20829 1.17434 0.81397 0.75486 0.41844 0.90806 0.89849 0.80746 -0.13111 -0.28406 0.15655 1.17431 0.81416 0.74720 0.54046 0.92126 0.90026 0.81504 0.08126 0.11987 0.23490 1.17440 0.81405 0.75382 0.56044 0.91799 0.91604 0.76878 0.09038 0.13495 0.23322 1.17444 0.81399 0.76855 0.54694 0.91815 0.90353 0.75200 0.05474 0.25049 0.21780 1.17441 0.81408 0.76800 0.36592 0.84315 0.83438 0.89574 -0.05866 0.10566 -0.00966 1.17440 0.81405 0.75466 0.55069 0.92258 0.80619 0.87930 0.05520 0.21541 0.20334 1.17438 0.81409 0.75238 0.53089 0.92293 0.80237 0.89018 0.05642 0.23448 0.17181 1.17442 0.81417 0.75673 0.51556 0.91967 0.80528 0.87821 0.00984 0.20007 0.12846 1.17442 0.81414 0.75571 0.52670 0.91624 0.80284 0.88327 0.01105 0.20220 0.13280 1.17442 0.81418 0.75527 0.53234 0.93806 0.80240 0.86183 0.14844 0.16677 0.05466 0.50952 0.24691 0.50926 0.24649 0.50799 0.20076 0.51031 0.23060 0.51384 0.24954 0.51377 0.26574 0.51317 0.23626 0.51524 0.24564 0.51586 0.25606 0.51582 0.25858 0.51566 0.25501 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 O 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 -0.145946 -0.149447 -0.092912 0.181836 0.211526 -0.407462 -0.506224 0.483011 -0.348721 -0.364071 -0.400631 0.266975 -0.375835 -0.349934 -0.202406 -0.219372 -0.248371 0.243564 0.244245 0.291255 0.259095 0.236624 0.220488 0.250575 0.239121 0.228080 0.225607 0.229330 0.00000 9.48494633e-01 -2.41373765e-01 1.29501023e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4108 -0.6135 0.3292 2.5094 -110.4162 -89.0971 -95.7961 -1.5966 0.8562 -8.1440 -11.9798 9.3394 2.6404 -1.5966 0.8562 -8.1440 213.7531 0.4226 -1.5218 -36.3626 -4.2992 1.9679 4.8655 5.1140 3.7583 -8.1634 -8141.3406 -629.6366 -346.2912 127.6095 -9.3295 8.7210 116.9244 30.5675 126.4599 -1362.5798 -1297.8355 -157.7299 -67.9203 -5.8518 2.0564 0 -744.2222637 5.806E-9 1.781E-4 -8.9066667,6.9436189,1.9630477,-1.1870169,0.6365574,-6.0548568 C01 [X(C14H11N1O2)] 0.9484946 -0.2413738 0.129501 @ 0.000053762 0.000266963 -0.000011720 0.000195529 -0.000026226 -0.000147785 -0.000237002 -0.000454370 0.000205853 -0.000079386 0.000089353 -0.000034194 -0.000093073 -0.000180685 0.000077919 -0.000317953 -0.000070398 0.000100828 0.000207686 -0.000080125 -0.000007437 -0.000473346 0.000128031 0.000197135 -0.000152518 -0.000061640 -0.000027822 0.000166087 0.000053677 0.000052116 0.000787615 0.000252756 -0.000692989 0.000125651 0.000061437 0.000261598 -0.000165338 0.000131166 -0.000136015 -0.000418226 0.000119346 -0.000026093 0.000129419 0.000008629 -0.000115809 0.000172064 -0.000018871 0.000078411 0.000110072 -0.000114677 -0.000049205 0.000024048 -0.000000144 0.000034839 -0.000041129 0.000007884 -0.000022856 -0.000023226 -0.000023866 0.000000064 0.000005243 -0.000009564 -0.000010829 0.000008963 -0.000010886 0.000008671 -0.000036946 -0.000009599 0.000168081 -0.000004453 -0.000000921 0.000040726 0.000045300 -0.000064204 -0.000030453 -0.000027737 0.000000807 -0.000023825 0.000041308 -0.000007894 0.000018504 -0.000002411 0.000014023 0.000092285 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,10,9,7,11,6,8,4,12,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:28OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s4;s2s4;s4;s7;s5;s8s9;s3s8;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000291993 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,10,9,7,11,6,8,4,12,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:28OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s4;s2s4;s4;s7;s5;s8s9;s3s8;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10075.inp" -scrdir="/scratch/" chk=000291993-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291993 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 16 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 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 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 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| 0.000789 0.000180 0.072256 0.020257 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.206620e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1023.0893827879 192 452 192 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,10,9,7,11,6,8,4,12,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:28OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s4;s2s4;s4;s7;s5;s8s9;s3s8;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.569874 0.000000 6.443606 6.668083 0.000000 2.356774 2.395554 4.290847 0.000000 1.394759 2.359605 5.101267 1.415613 0.000000 2.469897 1.502651 5.452211 1.514638 2.379699 0.000000 3.654479 3.772807 2.898222 1.394998 2.436445 2.650718 0.000000 4.191761 4.760860 2.433143 2.434215 2.801606 3.903438 1.428828 0.000000 2.470938 3.732133 4.907799 2.475607 1.409079 3.732519 2.872785 2.478052 0.000000 3.715334 4.721571 3.708237 2.807313 2.403134 4.298270 2.463608 1.423594 1.410770 0.000000 5.659777 6.164207 1.312763 3.784835 4.269470 5.164218 2.519339 1.468088 3.808698 2.500581 0.000000 7.845093 8.084171 1.420534 5.709217 6.488646 6.845067 4.316068 3.748972 6.180896 4.885665 2.386005 0.000000 8.748847 8.808555 2.429517 6.510526 7.441187 7.472884 5.136464 4.825051 7.281332 6.049747 3.587071 1.422232 0.000000 8.556362 8.964246 2.508272 6.580916 7.176941 7.819605 5.229894 4.406660 6.656595 5.290358 2.979472 1.426508 2.454108 0.000000 10.127749 10.210880 3.730691 7.903363 8.803461 8.870604 6.521520 6.125441 8.565716 7.278684 4.793276 2.457733 1.409194 2.827946 0.000000 9.963548 10.344569 3.782082 7.961081 8.583346 9.162256 6.594810 5.804507 8.046162 6.666535 4.361125 2.459442 2.825278 1.410309 2.445889 0.000000 10.682102 10.915442 4.264421 8.549606 9.316681 9.638057 7.155292 6.544394 8.909021 7.550859 5.111762 2.845513 2.450830 2.452401 1.415975 1.414986 0.000000 3.188912 2.121759 5.662783 2.193492 3.124532 1.106975 3.063224 4.364361 4.415014 4.884810 5.510418 6.996637 7.611457 7.929185 8.972667 9.239487 9.714949 0.000000 3.211012 2.116191 5.639331 2.194467 3.139159 1.106632 3.056146 4.363574 4.429990 4.892984 5.505750 6.994382 7.433596 8.108230 8.828840 9.401265 9.729368 1.820483 0.000000 4.546182 4.357659 2.558115 2.190269 3.447214 2.994166 1.094547 2.171327 3.966717 3.443547 2.713587 3.896781 4.499080 4.980920 5.889258 6.262003 6.653797 3.181930 3.164641 0.000000 2.754050 4.243766 5.872186 3.464613 2.183652 4.559172 3.965094 3.475391 1.092434 2.194883 4.694392 7.079993 8.223677 7.435150 9.467244 8.797142 9.729140 5.249325 5.268126 5.059131 0.000000 4.622758 5.752363 4.014309 3.903957 3.400231 5.393141 3.453831 2.179965 2.165171 1.096702 2.704585 4.961187 6.201505 5.114049 7.304910 6.415833 7.404028 5.965480 5.974065 4.340456 2.519883 0.000000 6.231754 6.940424 2.124187 4.626417 4.844456 6.079694 3.487553 2.192890 4.076884 2.667267 1.110977 2.663909 3.954169 2.775509 4.950623 4.079675 5.008378 6.468723 6.468551 3.809268 4.772841 2.397894 0.000000 8.463497 8.371309 2.611660 6.183896 7.227379 6.992858 4.878717 4.829441 7.242773 6.132178 3.823990 2.166682 1.094814 3.437540 2.188111 3.919816 3.450841 7.156613 6.812265 4.118864 8.234292 6.440221 4.404870 0.000000 8.136052 8.681647 2.765491 6.339243 6.767964 7.654099 5.076359 4.095478 6.122726 4.768770 2.790126 2.188810 3.448470 1.096552 3.923774 2.176258 3.444199 7.756956 8.079742 5.023029 6.816390 4.483435 2.370318 4.341432 0.000000 10.873064 10.853031 4.600433 8.611623 9.584050 9.473525 7.258858 6.987583 9.430007 8.182932 5.721401 3.447869 2.171837 3.923675 1.095738 3.439901 2.180574 9.570531 9.324296 6.540939 10.355456 8.258976 5.943522 2.521159 5.019395 0.000000 10.600618 11.075112 4.674636 8.705319 9.223264 9.953349 7.375328 6.483836 8.580487 7.199179 5.071838 3.450333 3.921056 2.172196 3.439920 1.095997 2.179460 10.008713 10.269961 7.128374 9.248704 6.825465 4.624462 5.015464 2.499925 4.346932 0.000000 11.775399 12.007024 5.359647 9.643769 10.408011 10.720366 8.249355 7.630579 9.977056 8.608061 6.190122 3.940925 3.443176 3.444511 2.183304 2.182397 1.095413 10.778486 10.797211 7.731980 10.776111 8.412753 6.027573 4.358821 4.347915 2.514578 2.513042 0.000000 C14H11NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,15,16,13,14,10,9,7,11,6,8,4,12,5,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.2/rA:28OON2C3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s1s4;s2s4;s4;s7;s5;s8s9;s3s8;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6740353 0.1663092 0.1539011 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= 7750 NPrTT= 40293 LenC2= 6620 LenP2D= 21989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 5.41D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -744.032848314808 -743.582197789209 0.450650525599 -744.033426663890 -0.451228874680 -744.195772761837 -0.162346097947 -744.203317364589 -0.007544602753 -744.219634988667 -0.016317624078 -744.222056751916 -0.002421763249 -744.222156692054 -0.000099940137 -744.222200298860 -0.000043606806 -744.222205639241 -0.000005340381 -744.222210534048 -0.000004894807 -744.222281155448 -0.000070621400 -744.222279352092 0.000001803356 -744.222281640773 -0.000002288682 -744.222281635304 0.000000005469 -744.222281693764 -0.000000058460 -744.222281700812 -0.000000007048 -744.222281701770 -0.000000000958 -744.222281701817 -0.000000000047 -744.222281701817 0.000000000000 -744.222281702 20 7.405976029298e+02 -3.780061205258e+03 1.272151937839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 402653184 MDV= 230868711 LenX= 230868711 LenY= 230831406 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255552. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.02D-15 1.15D-09 XBig12= 1.26D+03 3.03D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.02D-15 1.15D-09 XBig12= 3.26D+02 4.84D+00. 84 vectors produced by pass 2 Test12= 9.02D-15 1.15D-09 XBig12= 1.34D+00 9.49D-02. 84 vectors produced by pass 3 Test12= 9.02D-15 1.15D-09 XBig12= 9.85D-04 3.51D-03. 68 vectors produced by pass 4 Test12= 9.02D-15 1.15D-09 XBig12= 2.22D-07 3.69D-05. 12 vectors produced by pass 5 Test12= 9.02D-15 1.15D-09 XBig12= 1.73D-11 2.98D-07. 2 vectors produced by pass 6 Test12= 9.02D-15 1.15D-09 XBig12= 2.08D-15 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 418 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.894 6.878 161.781 -0.992 5.284 77.633 679.392 41.620 357.282 -5.501 13.245 126.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1344.500S 2018-04-10T13:24:37.000+02:00 -18.85372 -18.83504 -14.00503 -9.98712 -9.97667 -9.95290 -9.94415 -9.94269 -9.93255 -9.93207 -9.93045 -9.92853 -9.91188 -9.91078 -9.91010 -9.90896 -9.90647 -1.03632 -0.88079 -0.86148 -0.80454 -0.77191 -0.72768 -0.70603 -0.67938 -0.67076 -0.63077 -0.59398 -0.57789 -0.55622 -0.54539 -0.51403 -0.48310 -0.47898 -0.46772 -0.44409 -0.43792 -0.41904 -0.41140 -0.40664 -0.39876 -0.39146 -0.37728 -0.37452 -0.36986 -0.35482 -0.34641 -0.33786 -0.33051 -0.32703 -0.31978 -0.30899 -0.29693 -0.25901 -0.24888 -0.23127 -0.22909 -0.20351 -0.19042 -0.11513 -0.09666 -0.06012 -0.04098 -0.03007 0.00338 0.03353 0.08182 0.08532 0.09183 0.09806 0.10291 0.10700 0.12946 0.13171 0.13612 0.13849 0.13925 0.14928 0.15807 0.16021 0.17759 0.19094 0.19564 0.21178 0.21469 0.22821 0.23376 0.23699 0.24329 0.25765 0.26067 0.27052 0.27967 0.28340 0.29208 0.30157 0.31572 0.32725 0.32940 0.33544 0.34004 0.34576 0.34998 0.35250 0.36255 0.36718 0.37274 0.38187 0.38418 0.38473 0.39230 0.39922 0.40086 0.40451 0.41486 0.41692 0.42111 0.42538 0.44037 0.45252 0.46310 0.47272 0.48920 0.49564 0.50819 0.51472 0.53553 0.55685 0.59092 0.59931 0.60398 0.61622 0.62508 0.62851 0.63347 0.65611 0.67482 0.68264 0.68824 0.71147 0.72545 0.75428 0.76530 0.77649 0.79963 0.86255 0.88501 0.90263 0.91488 0.92008 0.92684 0.93997 0.95138 0.95948 0.96370 0.98821 1.02010 1.03049 1.05238 1.07310 1.08693 1.10642 1.11468 1.15235 1.15664 1.20696 1.23482 1.27482 1.29428 1.34799 1.41676 1.47236 1.52165 1.54537 1.75975 22.25411 22.32568 22.48937 22.53459 22.53627 22.55102 22.56173 22.59273 22.62899 22.66431 22.66512 22.69917 22.76529 22.76923 31.55856 41.42386 41.48768 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 O 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 -0.145928 -0.149437 -0.092924 0.181960 0.211497 -0.407574 -0.506345 0.483066 -0.348774 -0.364044 -0.400607 0.266969 -0.375843 -0.349934 -0.202404 -0.219367 -0.248356 0.243583 0.244253 0.291301 0.259112 0.236603 0.220490 0.250586 0.239107 0.228080 0.225610 0.229323 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.145928 -0.149437 -0.092924 0.181960 0.211497 0.080261 -0.215044 0.483066 -0.089662 -0.127441 -0.180116 0.266969 -0.125257 -0.110826 0.025676 0.006243 -0.019033 0.00000 -9.50903791e-01 2.65839315e-01 -5.22021352e-04 3.52894046e+02 6.87783553e+00 1.61780650e+02 -9.91789118e-01 5.28446198e+00 7.76331714e+01 -76.4956 -4.7559 -0.0004 -0.0003 -0.0002 1.5005 10.7825 32.9262 47.1648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -76.4904 32.8821 47.1568 55.5804 116.9947 151.7886 187.3835 209.6117 248.6331 288.3899 355.9384 391.8987 408.7337 420.2326 473.4235 485.3365 522.4655 568.8292 570.6712 612.3537 621.8491 681.9747 694.7139 711.4155 729.1448 765.5172 782.2223 806.6926 815.2646 833.9201 839.7878 869.5446 910.1893 926.5363 943.6109 952.8342 968.8647 979.1305 987.5038 990.1765 1011.0212 1020.7095 1080.2809 1105.0774 1110.2833 1138.6794 1167.8510 1173.4166 1189.5276 1209.6055 1249.0483 1267.1869 1294.0983 1308.1474 1353.8980 1377.4668 1397.3812 1438.0804 1452.5394 1458.7000 1469.7961 1479.2184 1574.7204 1578.0782 1591.2044 1614.8323 1619.0285 2950.8977 2975.7646 3037.1433 3122.8603 3131.5077 3132.6626 3143.4673 3156.0814 3157.2019 3168.7370 3183.8063 4.3648 4.1858 5.8365 5.4924 6.2638 5.9847 3.4201 3.9090 5.8975 5.3019 4.2739 4.6560 2.9269 2.9953 6.0235 6.0328 3.4267 4.0615 5.0776 6.4558 7.2413 8.5870 1.8905 3.5498 10.1845 2.1065 3.7954 6.2324 1.3774 3.3978 1.4583 8.6992 1.4481 1.3486 1.3598 2.9780 1.4017 2.1344 2.6671 1.3834 1.5427 2.1349 1.5321 2.9857 1.0828 1.7399 1.1733 1.2529 1.7183 2.0717 1.8898 1.9611 1.3012 1.3846 2.5752 6.2460 2.6889 2.4129 4.8654 2.3538 1.1882 2.6020 6.9058 6.1827 7.0006 6.4630 6.9465 1.0862 1.0544 1.1099 1.0850 1.0874 1.0901 1.0932 1.0957 1.0929 1.1010 1.0952 0.0150 0.0027 0.0076 0.0100 0.0505 0.0812 0.0708 0.1012 0.2148 0.2598 0.3190 0.4213 0.2881 0.3116 0.7954 0.8372 0.5511 0.7743 0.9743 1.4263 1.6498 2.3530 0.5376 1.0585 3.1902 0.7273 1.3682 2.3896 0.5394 1.3922 0.6060 3.8754 0.7068 0.6821 0.7134 1.5930 0.7752 1.2056 1.5324 0.7992 0.9291 1.3105 1.0535 2.1483 0.7864 1.3292 0.9428 1.0164 1.4325 1.7859 1.7371 1.8553 1.2839 1.3960 2.7813 6.9825 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