Gaussian 09 GINC-KIMIK2021 CBGUSER 000252281 EM64L-G09RevD.01 7-Feb-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 230.15469999999988 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s9;s9;s10;s11s14;s12;s13;s3s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20343.inp" -scrdir="/scratch/" chk=000252281.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 000252281 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 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 15.9949146 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 0 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 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 3 3 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 7 8 18 27 7 8 9 6 7 10 8 11 12 13 14 19 15 20 16 21 17 22 15 23 24 18 25 18 26 1.2019 1.2015 1.3753 0.988 1.4509 1.4514 1.4427 1.4207 1.5006 1.3784 1.5007 1.3784 1.4059 1.4116 1.4155 1.091 1.4155 1.091 1.3956 1.0938 1.3894 1.0942 1.3901 1.0915 1.0915 1.4009 1.0859 1.4063 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 7 7 8 6 6 7 5 5 8 1 1 4 2 2 4 4 4 12 5 5 14 6 6 15 9 9 16 9 9 17 10 10 15 11 11 14 12 12 18 13 13 18 3 3 16 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 17 17 17 18 18 18 27 8 9 9 7 10 10 8 11 11 4 5 5 4 6 6 12 13 13 14 19 19 15 20 20 16 21 21 17 22 22 15 23 23 14 24 24 18 25 25 18 26 26 16 17 17 112.0213 111.6344 124.149 124.2165 109.0539 121.2831 129.6627 109.0706 121.2853 129.6437 125.0893 129.7739 105.1335 125.107 129.7853 105.1051 119.7885 119.665 120.5465 117.6223 121.4647 120.913 117.6214 121.464 120.9146 119.9225 120.6485 119.4226 119.935 120.4531 119.6059 121.0941 118.8875 120.0185 121.0938 118.8856 120.0206 118.7322 120.0913 121.1765 118.7553 121.5624 119.6823 122.7468 115.1459 122.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 8 8 9 9 7 7 9 9 7 7 8 8 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 13 13 4 4 12 12 5 5 19 19 6 6 20 20 9 9 21 21 9 9 22 22 10 10 23 23 12 12 25 25 13 13 26 26 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 16 17 1 5 1 5 2 6 2 6 12 13 12 13 8 11 8 11 1 4 1 4 14 19 14 19 2 4 2 4 15 20 15 20 16 21 16 21 17 22 17 22 15 23 15 23 14 24 14 24 18 25 18 25 18 26 18 26 11 24 11 24 3 17 3 17 3 16 3 16 0.0419 -179.9495 -179.1841 0.2044 0.9129 -179.6987 -179.3623 0.1028 0.5407 -179.9942 -26.9252 153.0284 153.1838 -26.8626 0.5303 -179.6862 -179.6703 0.1133 178.896 -0.4529 -0.8814 179.7697 -0.0658 179.9373 179.688 -0.3089 179.038 -0.3926 -0.7217 179.8477 -0.0651 179.9478 179.6691 -0.3179 179.72 0.641 -0.2331 -179.3122 179.9451 0.8385 -0.1017 -179.2083 -0.0237 179.987 179.9732 -0.0161 -0.0244 179.9954 179.9628 -0.0174 0.332 -179.5998 179.4225 -0.5094 0.3225 -179.6611 179.4367 -0.5469 0.0701 -179.9499 -179.9407 0.0393 179.9018 -0.1074 -0.1671 179.8237 179.7692 -0.2222 -0.2469 179.7617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 155 162 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= 8001 NPrTT= 42021 LenC2= 7062 LenP2D= 23763. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.48D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.00950 0.01056 0.01189 0.01621 0.01729 0.01756 0.01987 0.01988 0.02018 0.02038 0.02047 0.02062 0.02063 0.02068 0.02098 0.02111 0.02124 0.02126 0.02147 0.02201 0.02217 0.03865 0.03933 0.15046 0.15685 0.16000 0.16000 0.16000 0.16001 0.16006 0.16014 0.16290 0.21626 0.22000 0.22042 0.22879 0.23959 0.24528 0.24577 0.24995 0.25000 0.25003 0.25309 0.25533 0.28005 0.31026 0.31306 0.33324 0.34408 0.34561 0.34642 0.34647 0.34698 0.34756 0.34962 0.35250 0.37669 0.39272 0.40071 0.40804 0.41656 0.41766 0.42596 0.44582 0.44737 0.45703 0.46046 0.47544 0.47777 0.49685 0.50114 0.51384 0.76883 1.03988 RFO step: Lambda=-5.13461329D-07. 1 2 3 0.00149572 0.00000163 0.00000000 0.00000064 0.00000019 0.00000019 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 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 2.37043 2.36967 2.65407 1.86944 2.72525 2.72630 2.71903 2.67020 2.82426 2.65101 2.82443 2.65094 2.67623 2.68214 2.68229 2.06805 2.68228 2.06805 2.66251 2.06327 2.65687 2.06345 2.68040 2.06964 2.06963 2.67481 2.07372 2.67138 2.06628 1.93707 1.93192 2.17558 2.17569 1.89768 2.12117 2.26433 1.89784 2.12130 2.26404 2.19705 2.23725 1.84888 2.19720 2.23752 1.84845 2.09648 2.09734 2.08936 2.05009 2.10807 2.12502 2.05007 2.10798 2.12513 2.09581 2.09741 2.08983 2.09835 2.09652 2.08820 2.11189 2.08852 2.08277 2.11185 2.08853 2.08280 2.09273 2.08650 2.10395 2.09208 2.11298 2.07812 2.14654 2.03867 2.09797 -0.00234 3.14020 -3.14085 -0.00018 0.00184 -3.14068 3.13519 0.00000 -0.00750 3.14050 -0.62399 2.51573 2.51885 -0.62461 -0.00031 -3.14078 3.14149 0.00102 3.14094 0.00031 -0.00088 -3.14152 -0.00026 3.14113 -3.14159 -0.00021 -3.13479 0.00020 0.00556 3.14054 -0.00062 3.14115 -3.14083 0.00094 3.13422 0.01082 -0.00552 -3.12891 3.13836 0.01323 -0.00510 -3.13022 -0.00086 3.14094 3.14094 -0.00045 -0.00049 3.14137 3.14092 -0.00040 0.01064 -3.13408 3.13412 -0.01060 0.01050 -3.13575 3.13570 -0.01055 0.00126 -3.14061 -3.14054 0.00078 3.13734 -0.00523 -0.00109 3.13952 3.13532 -0.00535 -0.00171 3.14081 0.00017 0.00017 0.00007 0.00003 0.00006 0.00002 -0.00006 -0.00009 0.00000 0.00003 0.00000 0.00003 0.00002 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 0.00002 -0.00002 -0.00004 0.00007 -0.00003 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00006 -0.00002 -0.00004 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00003 -0.00001 0.00004 -0.00001 -0.00003 0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00004 0.00009 -0.00004 0.00008 0.00004 -0.00009 0.00004 -0.00008 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00005 0.00007 -0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00005 -0.00007 0.00006 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 0.00001 0.00005 0.00009 -0.00001 -0.00001 -0.00013 -0.00004 -0.00012 -0.00004 0.00004 0.00009 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 -0.00006 -0.00005 -0.00005 -0.00001 -0.00001 -0.00006 -0.00003 -0.00006 -0.00001 -0.00004 -0.00019 -0.00001 0.00020 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00004 -0.00016 0.00012 0.00013 -0.00022 0.00010 -0.00005 0.00017 -0.00012 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00004 0.00004 0.00005 -0.00009 0.00003 0.00007 -0.00010 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00005 -0.00011 0.00006 0.00005 -0.00012 0.00007 0.00003 0.00002 -0.00005 0.00003 0.00010 -0.00045 0.00201 -0.00100 0.00146 0.00023 -0.00203 0.00078 -0.00148 0.00314 0.00297 0.00252 0.00234 -0.00003 -0.00001 -0.00003 -0.00001 0.00135 -0.00119 0.00135 -0.00119 -0.00003 0.00000 -0.00003 0.00000 -0.00109 0.00124 -0.00111 0.00122 0.00005 0.00000 0.00007 0.00003 0.00000 0.00008 0.00018 0.00025 0.00006 0.00014 -0.00011 -0.00003 0.00003 0.00003 0.00000 0.00000 -0.00005 -0.00004 0.00000 0.00001 -0.00011 -0.00008 -0.00019 -0.00015 -0.00001 -0.00002 -0.00009 -0.00010 0.00001 0.00000 0.00001 0.00000 0.00006 -0.00001 0.00002 -0.00005 0.00001 0.00008 0.00002 0.00009 0.00013 0.00012 0.00019 0.00003 0.00010 -0.00007 -0.00010 -0.00020 0.00014 0.00010 0.00012 0.00009 0.00003 -0.00006 0.00008 0.00002 0.00009 0.00002 0.00007 -0.00003 0.00002 0.00006 0.00012 0.00001 0.00001 0.00007 0.00013 0.00009 0.00006 -0.00006 0.00008 0.00031 -0.00039 0.00006 0.00003 -0.00008 0.00004 0.00003 -0.00007 0.00005 0.00006 -0.00012 -0.00020 0.00027 -0.00006 0.00035 -0.00036 0.00001 0.00001 0.00014 -0.00015 0.00001 0.00014 -0.00015 -0.00002 0.00005 -0.00003 0.00000 -0.00009 0.00009 -0.00004 -0.00016 0.00020 -0.00004 -0.00016 0.00020 0.00006 0.00002 -0.00008 0.00009 0.00009 -0.00018 0.00004 0.00010 -0.00014 0.00004 -0.00017 -0.00114 -0.00038 -0.00019 0.00057 0.00140 0.00042 0.00045 -0.00054 -0.00366 -0.00299 -0.00258 -0.00191 0.00006 -0.00008 0.00016 0.00002 0.00097 0.00019 0.00086 0.00008 -0.00008 0.00005 0.00004 0.00018 -0.00130 -0.00029 -0.00115 -0.00013 0.00003 0.00014 -0.00014 -0.00004 0.00023 0.00011 -0.00044 -0.00056 -0.00031 -0.00038 0.00036 0.00029 0.00010 0.00008 -0.00004 -0.00006 -0.00002 0.00005 -0.00012 -0.00005 0.00021 0.00013 0.00033 0.00025 -0.00005 -0.00002 0.00002 0.00005 -0.00005 -0.00012 -0.00003 -0.00010 -0.00012 0.00010 -0.00003 0.00018 0.00002 -0.00018 -0.00001 -0.00021 0.00017 0.00016 0.00013 0.00004 0.00014 0.00003 -0.00011 -0.00021 0.00001 0.00006 0.00000 0.00006 0.00007 0.00002 0.00005 0.00000 0.00005 0.00000 0.00001 -0.00005 -0.00003 0.00002 0.00007 0.00000 0.00000 0.00001 0.00010 0.00003 0.00006 -0.00010 -0.00012 0.00030 -0.00018 0.00004 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00009 -0.00010 0.00001 -0.00007 0.00004 0.00004 0.00030 -0.00019 -0.00011 -0.00004 0.00015 -0.00011 -0.00004 0.00015 -0.00011 0.00002 0.00010 -0.00012 0.00003 -0.00001 -0.00001 -0.00001 -0.00016 0.00018 -0.00001 -0.00016 0.00017 0.00011 -0.00009 -0.00002 0.00014 -0.00003 -0.00011 0.00007 0.00012 -0.00019 0.00007 -0.00007 -0.00159 0.00163 -0.00119 0.00203 0.00163 -0.00162 0.00123 -0.00201 -0.00052 -0.00002 -0.00007 0.00043 0.00003 -0.00009 0.00013 0.00001 0.00232 -0.00100 0.00221 -0.00111 -0.00011 0.00005 0.00001 0.00017 -0.00239 0.00095 -0.00226 0.00108 0.00008 0.00014 -0.00007 -0.00001 0.00023 0.00019 -0.00026 -0.00031 -0.00025 -0.00024 0.00025 0.00026 0.00013 0.00010 -0.00004 -0.00006 -0.00007 0.00002 -0.00012 -0.00004 0.00010 0.00005 0.00015 0.00010 -0.00007 -0.00004 -0.00007 -0.00004 -0.00004 -0.00012 -0.00002 -0.00010 -0.00006 0.00008 -0.00001 0.00013 0.00003 -0.00010 0.00001 -0.00013 2.37060 2.36983 2.65420 1.86948 2.72539 2.72632 2.71891 2.66999 2.82427 2.65107 2.82443 2.65100 2.67630 2.68217 2.68234 2.06805 2.68233 2.06805 2.66253 2.06322 2.65684 2.06346 2.68047 2.06965 2.06963 2.67482 2.07382 2.67141 2.06633 1.93697 1.93180 2.17587 2.17551 1.89772 2.12122 2.26425 1.89787 2.12135 2.26396 2.19714 2.23716 1.84889 2.19713 2.23756 1.84849 2.09678 2.09715 2.08926 2.05006 2.10822 2.12491 2.05003 2.10813 2.12502 2.09583 2.09751 2.08971 2.09838 2.09651 2.08818 2.11187 2.08836 2.08295 2.11184 2.08837 2.08298 2.09284 2.08640 2.10393 2.09222 2.11295 2.07801 2.14661 2.03879 2.09778 -0.00227 3.14014 3.14075 0.00145 0.00065 -3.13865 3.13682 -0.00161 -0.00627 3.13848 -0.62451 2.51571 2.51878 -0.62418 -0.00028 -3.14087 -3.14156 0.00103 -3.13992 -0.00069 0.00133 3.14056 -0.00037 3.14118 -3.14158 -0.00003 -3.13719 0.00115 0.00330 -3.14156 -0.00054 3.14129 -3.14090 0.00093 3.13445 0.01101 -0.00578 -3.12922 3.13811 0.01299 -0.00485 -3.12997 -0.00073 3.14104 3.14091 -0.00051 -0.00056 3.14139 3.14079 -0.00044 0.01074 -3.13402 3.13426 -0.01050 0.01043 -3.13579 3.13563 -0.01059 0.00122 -3.14073 -3.14055 0.00068 3.13728 -0.00515 -0.00111 3.13965 3.13536 -0.00545 -0.00170 3.14068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000036 0.005164 0.001496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.922878e-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 3 3 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 7 8 18 27 7 8 9 6 7 10 8 11 12 13 14 19 15 20 16 21 17 22 15 23 24 18 25 18 26 1.2544 1.254 1.4045 0.9893 1.4421 1.4427 1.4388 1.413 1.4945 1.4029 1.4946 1.4028 1.4162 1.4193 1.4194 1.0944 1.4194 1.0944 1.4089 1.0918 1.406 1.0919 1.4184 1.0952 1.0952 1.4155 1.0974 1.4136 1.0934 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 18 7 7 8 6 6 7 5 5 8 1 1 4 2 2 4 4 4 12 5 5 14 6 6 15 9 9 16 9 9 17 10 10 15 11 11 14 12 12 18 13 13 18 3 3 16 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 17 17 17 18 18 18 27 8 9 9 7 10 10 8 11 11 4 5 5 4 6 6 12 13 13 14 19 19 15 20 20 16 21 21 17 22 22 15 23 23 14 24 24 18 25 25 18 26 26 16 17 17 110.9859 110.6907 124.6513 124.658 108.7293 121.5342 129.7365 108.7385 121.5414 129.7201 125.8815 128.1852 105.9333 125.8904 128.2002 105.9083 120.1193 120.1689 119.7118 117.4616 120.7837 121.7546 117.4605 120.7785 121.761 120.0808 120.1727 119.7383 120.2265 120.122 119.6449 121.0023 119.6636 119.3341 121.0 119.6642 119.3358 119.9045 119.5475 120.5477 119.8674 121.0647 119.0675 122.9877 116.8074 120.2049 -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 = 0.0001|-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 = -0.0001 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 D68 D69 27 27 8 8 9 9 7 7 9 9 7 7 8 8 7 7 10 10 6 6 10 10 6 6 7 7 5 5 11 11 5 5 8 8 4 4 13 13 4 4 12 12 5 5 19 19 6 6 20 20 9 9 21 21 9 9 22 22 10 10 23 23 12 12 25 25 13 13 26 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 18 18 7 7 7 7 8 8 8 8 9 9 9 9 6 6 6 6 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 16 17 1 5 1 5 2 6 2 6 12 13 12 13 8 11 8 11 1 4 1 4 14 19 14 19 2 4 2 4 15 20 15 20 16 21 16 21 17 22 17 22 15 23 15 23 14 24 14 24 18 25 18 25 18 26 18 26 11 24 11 24 3 17 3 17 3 16 3 -0.1342 179.9203 180.0425 -0.0105 0.1052 -179.9478 179.633 0.0 -0.4297 179.9373 -35.7519 144.141 144.3194 -35.7877 -0.0178 -179.9535 -180.0058 0.0585 -180.0371 0.0175 -0.0504 180.0042 -0.0146 179.9734 -179.9999 -0.0119 -179.6105 0.0112 0.3183 -180.0601 -0.0357 179.9746 -179.9566 0.0538 179.5774 0.62 -0.316 -179.2735 179.8146 0.7581 -0.292 -179.3486 -0.0493 179.9624 179.9628 -0.0255 -0.0283 179.9875 179.9612 -0.023 0.6097 -179.5695 179.5716 -0.6075 0.6014 -179.6655 179.6624 -0.6045 0.0721 -179.9436 -179.9396 0.0447 179.7564 -0.2999 -0.0626 179.8811 179.6407 -0.3064 -0.0978 -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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s9;s9;s10;s11s14;s12;s13;s3s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.648814 0.000000 6.440717 6.383883 0.000000 2.356746 2.357123 5.586074 0.000000 2.450255 3.550724 7.858690 2.343815 0.000000 3.550696 2.450171 7.844552 2.343863 1.420660 0.000000 1.201860 3.550233 6.527230 1.450864 1.500568 2.379466 0.000000 3.550521 1.201529 6.498422 1.451386 2.379798 1.500671 2.400885 0.000000 2.959168 2.961141 4.143651 1.442715 3.744110 3.744527 2.556646 2.557906 0.000000 3.152265 4.816033 9.121835 3.697606 1.378364 2.439632 2.606124 3.693269 5.059115 0.000000 4.816059 3.152002 9.097362 3.697654 2.439652 1.378357 3.692990 2.606010 5.059717 2.852179 0.000000 2.866446 4.287133 3.687186 2.464372 4.425966 4.762086 3.008896 3.779991 1.405857 5.591000 6.120183 0.000000 4.290376 2.868374 3.624554 2.467757 4.763898 4.427234 3.782584 3.010838 1.411578 6.121659 5.591495 2.446663 0.000000 4.536350 5.199866 10.238298 4.675641 2.390148 2.772649 3.841806 4.254109 6.105979 1.415520 2.443060 6.799230 7.018662 0.000000 5.200003 4.536124 10.227688 4.675663 2.772671 2.390135 4.253970 3.841798 6.106226 2.443058 1.415526 7.017782 6.799698 1.390107 0.000000 4.148145 5.237505 2.436895 3.742355 5.809155 6.070692 4.386955 4.950945 2.425204 6.978168 7.411460 1.395616 2.819457 8.188894 8.372338 0.000000 5.235786 4.145359 2.347933 3.739888 6.066799 5.804866 4.948061 4.383460 2.424966 7.407229 6.973267 2.819440 1.389420 8.367459 8.183746 2.456496 0.000000 5.155838 5.157883 1.375317 4.213077 6.485467 6.485922 5.169139 5.170212 2.770364 7.756472 7.757217 2.406247 2.405834 8.863896 8.864219 1.400911 1.406277 0.000000 3.031230 5.708628 9.367083 4.242346 2.158689 3.436806 2.914256 4.536485 5.470613 1.090971 3.943146 5.764462 6.647552 2.186465 3.431994 7.117571 7.848795 8.031985 0.000000 5.708633 3.030841 9.324965 4.242427 3.436864 2.158720 4.536172 2.913977 5.471592 3.943197 1.091022 6.645850 5.764494 3.432055 2.186530 7.852663 7.112578 8.033244 5.034161 0.000000 2.241811 4.810433 4.584035 2.698187 4.144693 4.762754 2.708000 4.082159 2.177259 5.134359 6.116343 1.093759 3.440620 6.424051 6.830204 2.154948 3.913163 3.398567 5.145132 6.780278 0.000000 4.811095 2.240475 4.498099 2.698138 4.759908 4.140855 4.081128 2.705413 2.180676 6.112914 5.129318 3.438778 1.094162 6.825642 6.418836 3.913572 2.151692 3.400627 6.777420 5.139678 4.346720 0.000000 5.290833 6.287203 11.231853 5.705379 3.377136 3.864101 4.753697 5.343909 7.120290 2.165126 3.430372 7.731869 8.073772 1.091476 2.154491 9.123645 9.411194 9.859992 2.503350 4.331622 7.271422 7.900005 0.000000 6.287361 5.290541 11.214578 5.705412 3.864137 3.377126 5.343777 4.753617 7.120667 3.430396 2.165122 8.072994 7.731987 2.154524 1.091489 9.416211 9.118207 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1S 2S 25 H 1S 2S 26 H 1S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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0.81374 0.75146 0.48760 0.91745 0.92360 0.79031 -0.03572 -0.21849 0.22300 1.17448 0.81381 0.79207 0.22024 0.91175 0.85707 0.74402 0.14397 0.11437 0.15217 1.17448 0.81381 0.79213 0.21965 0.91196 0.85665 0.74428 0.14302 0.11487 0.15202 1.17431 0.81414 0.75833 0.30283 0.78840 0.94682 0.86409 -0.11330 -0.15738 0.13452 1.17436 0.81400 0.75458 0.55227 0.91999 0.96270 0.74394 0.03964 0.18751 0.21326 1.17436 0.81400 0.75461 0.55254 0.91993 0.96292 0.74368 0.03967 0.18721 0.21297 1.17434 0.81405 0.75283 0.54013 0.92901 0.92121 0.78254 0.03851 0.14666 0.21606 1.17434 0.81405 0.75312 0.54252 0.93469 0.91871 0.77886 0.03778 0.14496 0.21908 1.17441 0.81412 0.75904 0.51362 0.93964 0.92677 0.74609 0.11390 -0.00565 0.23337 1.17441 0.81412 0.75905 0.51368 0.93952 0.92697 0.74598 0.11297 -0.00464 0.23321 1.17427 0.81412 0.74316 0.53530 0.92726 0.90141 0.83078 0.12432 0.12535 0.25075 1.17431 0.81409 0.74883 0.54471 0.93070 0.90518 0.81042 0.07728 0.14511 0.22827 1.17444 0.81402 0.77977 0.29301 0.76524 0.94912 0.83267 -0.01365 -0.05861 0.15465 0.51294 0.21699 0.51285 0.21671 0.50958 0.21308 0.50951 0.21065 0.51619 0.24258 0.51617 0.24249 0.51753 0.25208 0.51257 0.22839 0.48472 0.16055 2.5323 1.4369 0.5859 2.9699 -73.8701 -104.8402 -104.9321 -9.7759 -4.0153 4.4977 20.6774 -10.2927 -10.3846 -9.7759 -4.0153 4.4977 58.1151 -2.3314 -1.4556 0.7303 60.5284 24.2957 -3.4190 -0.5936 -0.4129 -15.3774 -4893.0659 -1063.1657 -155.9628 -377.5879 -154.0878 3.6385 4.7386 5.3283 -21.1946 -956.0631 -1064.8159 -192.7749 32.1768 0.4059 2.0403 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 0 230.15469999999988 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s9;s9;s10;s11s14;s12;s13;s3s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738109 0.000000 6.535957 6.493348 0.000000 2.402865 2.403111 5.666280 0.000000 2.474875 3.580385 7.938441 2.344512 0.000000 3.580539 2.474759 7.928007 2.344640 1.413011 0.000000 1.254379 3.579827 6.604542 1.442138 1.494532 2.363557 0.000000 3.580259 1.253975 6.583501 1.442695 2.363769 1.494624 2.373047 0.000000 3.000112 3.000757 4.227626 1.438848 3.741655 3.741842 2.551406 2.551977 0.000000 3.168142 4.866621 9.219788 3.721198 1.402853 2.457246 2.623389 3.703808 5.078482 0.000000 4.866789 3.167936 9.201375 3.721301 2.457301 1.402818 3.703626 2.623265 5.078683 2.880548 0.000000 2.984904 4.281538 3.750507 2.474055 4.452482 4.757888 3.060551 3.753792 1.416201 5.644127 6.130888 0.000000 4.284367 2.990141 3.696150 2.477376 4.760244 4.455289 3.755817 3.063922 1.419329 6.133158 5.646884 2.452068 0.000000 4.558529 5.243915 10.342272 4.701645 2.412307 2.796976 3.857343 4.271429 6.127853 1.419405 2.469903 6.841073 7.046657 0.000000 5.244137 4.558324 10.334213 4.701702 2.797068 2.412260 4.271380 3.857306 6.127951 2.469932 1.419403 7.044268 6.843683 1.418406 0.000000 4.249786 5.246705 2.478058 3.763070 5.844407 6.081403 4.439210 4.945016 2.447643 7.039240 7.437047 1.408941 2.825905 8.241976 8.412195 0.000000 5.247294 4.253133 2.400358 3.764194 6.081320 5.844926 4.944875 4.440513 2.449564 7.436731 7.039745 2.829084 1.405955 8.411960 8.242121 2.452584 0.000000 5.232212 5.233246 1.404473 4.263329 6.537079 6.537341 5.219859 5.220462 2.824483 7.828009 7.828362 2.444820 2.440205 8.939294 8.939462 1.415451 1.413634 0.000000 3.019091 5.755983 9.445711 4.254183 2.176487 3.449578 2.925822 4.537618 5.477214 1.094365 3.974845 5.819623 6.631812 2.201669 3.469502 7.177179 7.850919 8.087278 0.000000 5.756057 3.018752 9.413920 4.254223 3.449575 2.176399 4.537299 2.925451 5.477412 3.974842 1.094364 6.629691 5.822256 3.469520 2.201733 7.851373 7.177845 8.087740 5.069087 0.000000 2.446942 4.770196 4.640878 2.703778 4.183337 4.744039 2.798034 4.029266 2.179920 5.205790 6.107428 1.091834 3.443562 6.470152 6.847185 2.168723 3.920885 3.433102 5.237364 6.736401 0.000000 4.773885 2.454452 4.564248 2.707053 4.746244 4.185951 4.031201 2.801307 2.182274 6.109601 5.208362 3.442821 1.091929 6.849420 6.472558 3.917809 2.165112 3.428223 6.738466 5.239779 4.348782 0.000000 5.320296 6.333096 11.343739 5.739438 3.409981 3.892045 4.782858 5.365453 7.150775 2.180114 3.453945 7.789384 8.103477 1.095207 2.175643 9.191827 9.458343 9.944182 2.537465 4.366793 7.339798 7.919859 0.000000 6.333314 5.320080 11.330816 5.739505 3.892131 3.409934 5.365394 4.782764 7.150905 3.453973 2.180113 8.101184 7.791966 2.175658 1.095201 9.458747 9.191982 9.944430 4.366755 2.537571 7.917724 7.342132 2.491518 0.000000 4.711815 6.248564 2.747767 4.642932 6.547998 6.921312 5.113099 5.881141 3.439197 7.643498 8.286684 2.171233 3.923255 8.902826 9.181718 1.097365 3.449750 2.187835 7.659230 8.757425 2.491723 5.015167 9.798960 10.240938 0.000000 6.253752 4.737124 2.595416 4.655708 6.934256 6.565673 5.889974 5.131944 3.447601 8.298941 7.663571 3.922349 2.181469 9.196888 8.921372 3.436196 1.093426 2.166995 8.766860 7.681648 5.014127 2.510311 10.255490 9.818760 4.344133 0.000000 6.706198 7.167867 0.989262 6.125316 8.318703 8.432858 6.924738 7.152873 4.703501 9.543295 9.745241 3.940793 4.421687 10.728057 10.817064 2.543121 3.243151 1.986548 9.678388 10.026127 4.661095 5.373286 11.695848 11.838928 2.390749 3.567900 0.000000 1.2786958 0.2195940 0.1910387 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= 192 192 192 192 192 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 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= 8001 NPrTT= 42021 LenC2= 7056 LenP2D= 23652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.79D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -817.959337313042 -818.044680621362 -0.085343308320 -818.172846439263 -0.128165817900 -817.572342525342 0.600503913921 -818.247772912904 -0.675430387563 -818.293626049393 -0.045853136489 -818.294670348754 -0.001044299361 -818.294707022374 -0.000036673619 -818.294727785695 -0.000020763321 -818.294715576245 0.000012209450 -818.294715399624 0.000000176621 -818.294715839737 -0.000000440113 -818.294715889826 -0.000000050089 -818.294715923157 -0.000000033331 -818.294715923440 -0.000000000284 -818.294715923504 -0.000000000064 -818.294715923546 -0.000000000043 -818.294715923528 0.000000000019 -818.294715924 18 8.151975080021e+02 -4.288035587167e+03 1.465392795942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.96283086e-01 5.65308070e-01 2.30521840e-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 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 -0.021332414 0.075492145 -0.006167368 -0.021665746 -0.075354431 0.006544232 -0.024966775 0.000550551 0.000130036 -0.001228029 0.000236753 -0.000005483 -0.016457192 -0.011891021 0.001039989 -0.016341737 0.011987451 -0.000975484 0.022864151 -0.076964894 0.005908195 0.023244362 0.076759979 -0.006153288 0.016313999 -0.000835826 -0.000210552 0.010351388 0.011253034 -0.000915762 0.010272887 -0.011345270 0.000860215 0.006187900 0.009752951 0.005336180 0.007986427 -0.008844909 -0.004956880 0.005295351 0.016511366 -0.001464197 0.005210719 -0.016553192 0.001429385 0.001542755 -0.001285974 -0.000825291 -0.001561574 0.000543140 0.000540901 -0.000534775 -0.004620602 -0.001839119 -0.000765144 0.002463200 -0.000154247 -0.000790537 -0.002420299 0.000149487 -0.000881522 -0.002455925 -0.000752504 -0.001243683 0.002550835 0.000710973 0.002695808 0.000535355 -0.000072733 0.002682570 -0.000545689 0.000047623 -0.004122250 0.005641203 0.002377686 -0.002179191 -0.001435340 -0.000721115 -0.000577747 0.000275410 0.000139120 0.076964894 0.018788822 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -818.306772451474 -818.306820966593 -0.000048515119 -818.306820395482 0.000000571111 -818.306821229338 -0.000000833857 -818.306821299560 -0.000000070222 -818.306821324539 -0.000000024979 -818.306821325623 -0.000000001085 -818.306821325691 -0.000000000068 -818.306821325714 -0.000000000023 -818.306821325734 -0.000000000019 -818.306821326 10 8.144135309694e+02 -4.265668167618e+03 1.454639004530e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85912 0.97918 0.85708 1.30320 1.06904 0.99589 0.39953 0.23471 0.35784 1.13254 0.85912 0.97947 0.85705 1.30276 1.07024 0.99467 0.39800 0.23489 0.35656 1.13231 0.85944 0.94899 0.89889 1.01410 1.16491 1.27493 0.27436 0.37273 0.48867 1.15924 0.83093 0.82198 0.76362 0.97248 0.97385 1.12639 0.15929 0.09983 0.45371 1.17431 0.81376 0.75074 0.49573 0.91250 0.92139 0.79153 -0.04339 -0.21563 0.21763 1.17431 0.81376 0.75076 0.49596 0.91242 0.92153 0.79140 -0.04306 -0.21567 0.21756 1.17454 0.81384 0.79137 0.24752 0.90215 0.84470 0.73688 0.15737 0.10486 0.16331 1.17454 0.81384 0.79140 0.24708 0.90231 0.84423 0.73726 0.15691 0.10552 0.16296 1.17431 0.81417 0.75778 0.31241 0.78571 0.93855 0.86758 -0.12808 -0.12297 0.10628 1.17439 0.81402 0.75530 0.55944 0.91059 0.95647 0.74161 0.04211 0.18328 0.21376 1.17439 0.81402 0.75533 0.55963 0.91059 0.95661 0.74143 0.04208 0.18308 0.21348 1.17437 0.81406 0.75460 0.54181 0.92131 0.90434 0.79156 0.04997 0.15414 0.21386 1.17438 0.81406 0.75462 0.54488 0.92536 0.90245 0.78874 0.05094 0.15225 0.21574 1.17444 0.81415 0.75932 0.52594 0.93740 0.91405 0.74273 0.10961 0.00010 0.23407 1.17444 0.81415 0.75933 0.52600 0.93730 0.91423 0.74263 0.10877 0.00100 0.23395 1.17432 0.81415 0.74377 0.54307 0.91746 0.88906 0.83092 0.10683 0.13036 0.23615 1.17433 0.81412 0.74927 0.54842 0.92117 0.89412 0.81624 0.06713 0.14776 0.21915 1.17448 0.81405 0.77712 0.31952 0.75612 0.92990 0.83801 -0.01149 -0.02929 0.14140 0.51069 0.21842 0.51063 0.21811 0.51166 0.21872 0.51173 0.21684 0.51415 0.24620 0.51414 0.24611 0.51287 0.26384 0.51066 0.23455 0.48449 0.15997 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 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 -0.188132 -0.185309 -0.429326 -0.361321 0.181437 0.181037 0.063450 0.063936 0.494260 -0.350961 -0.350646 -0.320032 -0.323421 -0.211800 -0.211792 -0.386078 -0.351703 0.290184 0.270890 0.271253 0.269619 0.271435 0.239649 0.239755 0.223291 0.254792 0.355534 0.00000 1.02923051e+00 5.44125313e-01 2.83568354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6160 1.3830 0.7208 3.0456 -73.0452 -106.6637 -104.8387 -9.5019 -4.8824 6.1323 21.8040 -11.8145 -9.9895 -9.5019 -4.8824 6.1323 68.7033 -2.3800 -0.6049 1.9231 59.3556 30.8054 -5.7994 -0.6380 -0.0376 -19.9248 -4971.1107 -1066.5772 -185.7742 -373.0769 -195.9109 4.6315 27.8670 1.7064 -2.3139 -976.1690 -1076.8434 -194.4509 40.0537 -0.6944 2.4172 0 -818.3068213 4.223E-9 8.182E-5 16.2107327,-8.7837855,-7.4269472,-7.0644524,-3.629967,4.559225 C01 [X(C14H9N1O3)] 1.0292305 0.5441253 0.2835684 @ 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0.000025309 0.000012850 230.15469999999988 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s9;s9;s10;s11s14;s12;s13;s3s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000252281 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s9;s9;s10;s11s14;s12;s13;s3s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20894.inp" -scrdir="/scratch/" chk=000252281-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 000252281 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 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 15.9949146 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 0 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 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| 0.000344 0.000082 0.006990 0.002336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.714858e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1178.3088007384 198 468 198 62 62 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 0 230.15469999999988 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s9;s9;s10;s11s14;s12;s13;s3s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.738109 0.000000 6.535958 6.493348 0.000000 2.402865 2.403111 5.666281 0.000000 2.474874 3.580385 7.938441 2.344511 0.000000 3.580539 2.474759 7.928008 2.344640 1.413011 0.000000 1.254378 3.579827 6.604542 1.442138 1.494532 2.363558 0.000000 3.580258 1.253975 6.583501 1.442694 2.363769 1.494624 2.373046 0.000000 3.000112 3.000757 4.227627 1.438848 3.741654 3.741842 2.551406 2.551977 0.000000 3.168141 4.866620 9.219788 3.721197 1.402853 2.457245 2.623389 3.703808 5.078481 0.000000 4.866789 3.167936 9.201375 3.721300 2.457301 1.402818 3.703626 2.623265 5.078682 2.880548 0.000000 2.984904 4.281538 3.750507 2.474055 4.452482 4.757888 3.060551 3.753792 1.416201 5.644127 6.130888 0.000000 4.284367 2.990141 3.696150 2.477376 4.760244 4.455289 3.755817 3.063922 1.419329 6.133157 5.646884 2.452068 0.000000 4.558529 5.243916 10.342273 4.701645 2.412307 2.796976 3.857344 4.271429 6.127853 1.419406 2.469903 6.841074 7.046657 0.000000 5.244137 4.558324 10.334214 4.701702 2.797069 2.412260 4.271380 3.857306 6.127951 2.469932 1.419403 7.044269 6.843684 1.418405 0.000000 4.249785 5.246705 2.478059 3.763071 5.844406 6.081404 4.439209 4.945016 2.447643 7.039239 7.437047 1.408941 2.825905 8.241976 8.412195 0.000000 5.247294 4.253133 2.400359 3.764194 6.081319 5.844926 4.944875 4.440512 2.449565 7.436731 7.039745 2.829084 1.405955 8.411961 8.242122 2.452585 0.000000 5.232212 5.233246 1.404474 4.263329 6.537078 6.537342 5.219859 5.220461 2.824483 7.828009 7.828361 2.444820 2.440205 8.939294 8.939462 1.415451 1.413634 0.000000 3.019091 5.755983 9.445711 4.254183 2.176487 3.449578 2.925823 4.537617 5.477214 1.094366 3.974845 5.819623 6.631812 2.201670 3.469502 7.177179 7.850918 8.087278 0.000000 5.756056 3.018751 9.413920 4.254223 3.449574 2.176398 4.537299 2.925451 5.477411 3.974842 1.094364 6.629691 5.822255 3.469520 2.201733 7.851373 7.177844 8.087739 5.069086 0.000000 2.446942 4.770196 4.640878 2.703778 4.183336 4.744039 2.798033 4.029266 2.179920 5.205789 6.107428 1.091834 3.443562 6.470152 6.847185 2.168723 3.920885 3.433102 5.237363 6.736400 0.000000 4.773885 2.454451 4.564249 2.707053 4.746243 4.185951 4.031201 2.801307 2.182274 6.109601 5.208362 3.442821 1.091929 6.849420 6.472558 3.917810 2.165113 3.428223 6.738465 5.239779 4.348782 0.000000 5.320296 6.333096 11.343739 5.739438 3.409981 3.892044 4.782858 5.365453 7.150774 2.180114 3.453944 7.789384 8.103477 1.095206 2.175642 9.191827 9.458342 9.944182 2.537465 4.366793 7.339797 7.919859 0.000000 6.333314 5.320081 11.330816 5.739504 3.892131 3.409933 5.365394 4.782765 7.150905 3.453973 2.180113 8.101184 7.791966 2.175657 1.095201 9.458747 9.191981 9.944430 4.366755 2.537572 7.917723 7.342132 2.491518 0.000000 4.711816 6.248564 2.747767 4.642933 6.547998 6.921312 5.113099 5.881140 3.439197 7.643498 8.286684 2.171233 3.923255 8.902827 9.181718 1.097365 3.449750 2.187835 7.659230 8.757425 2.491724 5.015167 9.798960 10.240938 0.000000 6.253753 4.737124 2.595416 4.655709 6.934256 6.565674 5.889974 5.131944 3.447602 8.298940 7.663571 3.922349 2.181469 9.196889 8.921373 3.436197 1.093426 2.166995 8.766860 7.681648 5.014127 2.510312 10.255489 9.818760 4.344133 0.000000 6.706199 7.167867 0.989262 6.125317 8.318703 8.432858 6.924738 7.152872 4.703502 9.543295 9.745241 3.940793 4.421687 10.728057 10.817065 2.543122 3.243152 1.986549 9.678388 10.026127 4.661096 5.373286 11.695847 11.838928 2.390749 3.567900 0.000000 C14H9NO3 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 0 230.15469999999988 AuxInfo=1/0/N:14,15,10,11,12,13,16,17,9,18,5,6,7,8,4,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:27O1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s5;s1s4s5;s2s4s6;s4;s5;s6;s9;s9;s10;s11s14;s12;s13;s3s16s17;s10;s11;s12;s13;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2786958 0.2195940 0.1910387 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= 8001 NPrTT= 42021 LenC2= 7056 LenP2D= 23652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 5.79D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -817.970403278090 -818.039605039251 -0.069201761161 -818.177139630289 -0.137534591038 -817.482415073694 0.694724556595 -818.255695866764 -0.773280793070 -818.297946616827 -0.042250750063 -818.306511056508 -0.008564439681 -818.306841204671 -0.000330148163 -818.306865365634 -0.000024160963 -818.306869592900 -0.000004227267 -818.306820966481 0.000048626420 -818.306820614908 0.000000351573 -818.306821217462 -0.000000602554 -818.306821319223 -0.000000101762 -818.306821348772 -0.000000029548 -818.306821350142 -0.000000001371 -818.306821350235 -0.000000000093 -818.306821350300 -0.000000000065 -818.306821350285 0.000000000015 -818.306821350 19 8.144135287122e+02 -4.265668149811e+03 1.454638999010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022971. 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= 19701 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= 1.00D-14 1.19D-09 XBig12= 7.13D+02 1.57D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.00D-14 1.19D-09 XBig12= 2.81D+02 3.44D+00. 81 vectors produced by pass 2 Test12= 1.00D-14 1.19D-09 XBig12= 9.48D-01 1.17D-01. 81 vectors produced by pass 3 Test12= 1.00D-14 1.19D-09 XBig12= 9.81D-04 3.69D-03. 71 vectors produced by pass 4 Test12= 1.00D-14 1.19D-09 XBig12= 2.06D-07 3.48D-05. 17 vectors produced by pass 5 Test12= 1.00D-14 1.19D-09 XBig12= 1.78D-11 3.85D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.19D-09 XBig12= 2.27D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 414 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.196 -2.038 167.457 -1.089 5.169 73.510 510.084 -0.795 447.699 -0.434 5.188 122.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1600.800S Wed Feb 7 23:23:52 2018 -18.79823 -18.77567 -18.77545 -14.06939 -10.03386 -10.03366 -9.97462 -9.95589 -9.94596 -9.94565 -9.94137 -9.94128 -9.94040 -9.94011 -9.91723 -9.91671 -9.91497 -9.90971 -0.99226 -0.97604 -0.97581 -0.89402 -0.81766 -0.78368 -0.73598 -0.71350 -0.68940 -0.67858 -0.62289 -0.61336 -0.58078 -0.56261 -0.55168 -0.52585 -0.50030 -0.48453 -0.47385 -0.44181 -0.43956 -0.42347 -0.41968 -0.41525 -0.40004 -0.39347 -0.38804 -0.38043 -0.36913 -0.36379 -0.35989 -0.35119 -0.34885 -0.33789 -0.33383 -0.31005 -0.30322 -0.26355 -0.25977 -0.25641 -0.25004 -0.23283 -0.22904 -0.19604 -0.12735 -0.08550 -0.04465 -0.03528 -0.02587 0.01566 0.02807 0.07883 0.08748 0.09513 0.09578 0.10831 0.11094 0.11484 0.12606 0.13947 0.14732 0.14968 0.15265 0.16849 0.17433 0.18271 0.18506 0.21029 0.21052 0.22436 0.22979 0.23471 0.25183 0.25712 0.26057 0.27673 0.28039 0.28179 0.28400 0.29913 0.30526 0.31095 0.32043 0.33037 0.33262 0.33382 0.34111 0.34301 0.35385 0.35890 0.36409 0.37080 0.37725 0.38458 0.38776 0.39698 0.40187 0.40509 0.41411 0.42561 0.42736 0.43116 0.44000 0.44567 0.45220 0.46561 0.47435 0.49601 0.50072 0.52141 0.52611 0.53090 0.53629 0.59041 0.59293 0.60381 0.61480 0.62004 0.62442 0.65228 0.66980 0.68398 0.68562 0.69463 0.69916 0.72594 0.75392 0.75982 0.77851 0.79697 0.82032 0.84147 0.85008 0.89066 0.90068 0.90141 0.92595 0.93380 0.95085 0.95714 0.96578 0.99015 0.99422 1.01959 1.04068 1.04795 1.06283 1.09217 1.11970 1.15582 1.16730 1.18754 1.18861 1.21111 1.25876 1.33569 1.43443 1.43598 1.46226 1.66238 1.71498 1.72411 22.22864 22.31754 22.46383 22.51969 22.54630 22.55478 22.56701 22.56764 22.61506 22.66019 22.66683 22.69144 22.76485 22.76598 31.50608 41.51397 41.52416 41.54779 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 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 -0.188132 -0.185311 -0.429326 -0.361318 0.181438 0.181038 0.063450 0.063936 0.494255 -0.350962 -0.350647 -0.320025 -0.323421 -0.211799 -0.211794 -0.386082 -0.351700 0.290183 0.270889 0.271253 0.269618 0.271434 0.239648 0.239756 0.223292 0.254792 0.355534 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N C C C C C C C C C C C C C C -0.188132 -0.185311 -0.073792 -0.361318 0.181438 0.181038 0.063450 0.063936 0.494255 -0.080073 -0.079394 -0.050407 -0.051987 0.027850 0.027962 -0.162790 -0.096908 0.290183 0.00000 1.02660498e+00 5.49145335e-01 2.83403732e-01 2.88196048e+02 -2.03803126e+00 1.67456917e+02 -1.08868573e+00 5.16944204e+00 7.35096610e+01 -5.0584 -3.2591 -2.7169 -0.0009 -0.0007 -0.0006 41.7460 44.3252 75.8628 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 41.7343 44.3204 75.8604 134.2950 143.4509 168.4121 215.9197 246.7799 249.6253 317.3498 346.6645 363.8706 379.6935 405.2226 409.2570 436.9220 453.2933 516.4832 524.2310 530.4774 575.1023 632.2405 656.3553 675.3920 690.4212 707.6064 719.5663 782.5016 787.2432 793.4089 799.0026 826.9368 839.6564 863.1827 905.2776 927.1539 953.3291 973.3577 1002.2059 1006.2584 1010.0639 1036.1373 1077.2868 1094.6388 1115.9222 1146.9095 1172.6273 1172.9557 1186.9506 1229.6349 1252.9366 1282.7390 1320.5299 1337.9370 1391.7396 1417.4117 1434.1573 1453.3477 1457.3932 1506.8880 1595.9255 1615.7276 1618.4281 1626.8696 1630.1556 1676.1415 3123.4875 3140.4629 3154.1527 3165.8762 3168.7205 3175.4331 3189.2379 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