Gaussian 09 GINC-KIMIK2033 CBGUSER 000291847 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 254.17609999999985 0 1 AuxInfo=1/0/N:20,18,19,16,15,13,14,12,11,10,7,6,8,5,9,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:31O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s5;s6;s7;s10;s10;s11;s12s15;s2s3s8;s13;s14;s18s19;s4;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14870.inp" -scrdir="/scratch/" chk=000291847.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 000291847 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 16 16 16 14 12 12 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 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 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 0 2 0 0 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 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 R31 R32 R33 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 9 17 31 17 5 6 21 8 10 7 11 9 12 9 17 13 14 15 22 16 23 18 24 19 25 16 26 27 20 28 20 29 30 1.2148 1.3738 0.9958 1.2106 1.396 1.419 1.0201 1.3695 1.4846 1.4075 1.4136 1.4875 1.409 1.476 1.4736 1.403 1.4043 1.3896 1.0864 1.3895 1.0964 1.3976 1.096 1.3961 1.0899 1.4068 1.0916 1.0888 1.3981 1.0905 1.4 1.0895 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 17 5 5 6 4 4 8 4 4 7 6 6 9 5 5 9 1 1 7 5 5 13 6 6 15 7 7 16 10 10 18 10 10 19 11 11 16 12 12 15 2 2 3 13 13 20 14 14 20 18 18 19 2 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 19 19 19 20 20 20 31 6 21 21 8 10 10 7 11 11 9 12 12 9 17 17 7 8 8 13 14 14 15 22 22 16 23 23 18 24 24 19 25 25 16 26 26 15 27 27 3 8 8 20 28 28 20 29 29 19 30 30 112.3051 121.2993 119.5868 119.1091 120.9159 114.8032 124.2807 119.3747 119.5938 121.0315 121.4212 118.8166 119.7616 122.4542 120.7901 116.7486 121.9259 123.577 114.4911 119.6416 120.1011 120.2566 118.7768 120.8175 120.4057 120.4648 118.2859 121.2493 119.6532 120.0678 120.2615 119.6934 120.2913 120.003 120.8705 119.7041 119.4254 120.0396 120.2411 119.7193 119.7856 110.9697 129.2152 120.1536 119.6717 120.1719 120.1091 119.9195 119.9701 120.1266 119.9724 119.8993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 31 31 6 6 21 21 5 5 21 21 4 4 10 10 4 4 8 8 4 4 11 11 4 4 7 7 6 6 12 12 6 6 9 9 5 5 17 17 5 5 9 9 5 5 14 14 5 5 13 13 6 6 22 22 7 7 23 23 10 10 24 24 10 10 25 25 11 11 26 26 13 13 28 28 14 14 29 29 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 17 17 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 3 8 8 10 8 10 7 11 7 11 9 17 9 17 13 14 13 14 9 12 9 12 15 22 15 22 1 8 1 8 16 23 16 23 1 7 1 7 2 3 2 3 18 24 18 24 19 25 19 25 16 26 16 26 15 27 15 27 20 28 20 28 20 29 20 29 12 27 12 27 19 30 19 30 18 30 18 30 -6.0523 175.7458 0.9873 -179.1884 -178.2102 1.6141 -1.0882 178.8764 178.113 -1.9223 0.75 179.7529 -179.057 -0.054 -120.582 59.7082 59.2355 -120.4742 -0.5114 179.7809 179.5245 -0.1832 -179.7995 0.205 0.1646 -179.8309 -177.103 2.0333 2.602 -178.2617 0.0627 179.9787 -179.6499 0.266 176.9456 -2.1746 -2.0953 178.7846 103.8428 -74.1429 -77.0994 104.9149 179.3033 -2.2153 -0.9874 177.494 -179.5178 1.7531 0.7743 -177.9549 -0.0252 179.9793 179.9703 -0.0252 0.0735 179.9983 -179.8399 0.0849 0.4583 179.8547 -178.0202 1.3763 -0.0309 -179.6154 178.7019 -0.8826 -0.093 179.9818 179.9025 -0.0227 0.2814 179.8142 -179.112 0.4208 -0.4966 179.9703 179.0877 -0.4454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 186 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 9046 LenP2D= 29861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.27D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00533 0.01065 0.01172 0.01529 0.01618 0.01655 0.01723 0.01752 0.01841 0.01983 0.02022 0.02028 0.02042 0.02048 0.02072 0.02087 0.02099 0.02104 0.02110 0.02110 0.02116 0.02119 0.02125 0.02162 0.02209 0.02531 0.04256 0.05643 0.15608 0.15960 0.15984 0.15992 0.15998 0.16000 0.16000 0.16000 0.16001 0.16026 0.16245 0.21925 0.21995 0.22003 0.22406 0.22531 0.23435 0.23912 0.24691 0.24798 0.24956 0.24989 0.25177 0.25386 0.25988 0.31487 0.33301 0.33647 0.34085 0.34087 0.34636 0.34764 0.34797 0.34822 0.34875 0.34965 0.35141 0.35214 0.37134 0.40099 0.40660 0.41071 0.41637 0.41991 0.43565 0.44292 0.44385 0.45104 0.45278 0.45625 0.45864 0.46215 0.46587 0.47805 0.48412 0.49470 0.55424 0.74486 0.97739 RFO step: Lambda=-1.24703041D-06. 1 2 3 0.00262041 0.00000402 0.00000000 0.00000223 0.00000044 0.00000044 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 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.41444 2.63333 1.88311 2.36834 2.63090 2.64809 1.93169 2.63545 2.82170 2.69269 2.68594 2.81105 2.68146 2.79023 2.82811 2.68453 2.69049 2.65412 2.07273 2.65352 2.06911 2.66736 2.06623 2.66623 2.07289 2.68926 2.07004 2.06864 2.67170 2.06955 2.67255 2.06998 2.07017 1.90508 2.16095 2.05013 2.07063 2.08029 1.99175 2.21037 2.07261 2.10459 2.10596 2.10489 2.07512 2.10315 2.12926 2.13492 2.01900 2.13063 2.13530 2.01722 2.12401 2.07943 2.07893 2.08313 2.09765 2.10240 2.10668 2.04598 2.13051 2.09508 2.08949 2.09860 2.10405 2.09136 2.08665 2.10412 2.08662 2.09245 2.09133 2.10011 2.09173 2.12896 1.93904 2.21499 2.10491 2.08290 2.09538 2.09490 2.09072 2.09750 2.08848 2.09802 2.09669 -0.11138 3.01023 -0.00243 -3.10452 -3.08456 0.09653 -0.01451 3.13611 3.06697 -0.06559 0.03885 -3.09937 3.13550 -0.00272 -2.29416 0.80354 0.89042 -2.29507 -0.00455 -3.13936 3.12800 -0.00681 3.13811 -0.00428 0.00573 -3.13666 -3.09522 0.03695 0.03948 -3.11154 0.00278 3.14040 -3.13204 0.00559 3.07742 -0.05472 -0.06733 3.08371 1.91997 -1.24283 -1.21846 1.90193 3.09617 -0.04236 -0.00154 -3.14007 -3.10160 0.09105 -0.00275 -3.09328 -0.00058 3.14099 -3.14137 0.00020 0.00227 3.14027 -3.13516 0.00284 0.00200 -3.13747 3.14052 0.00104 0.00659 -3.12335 3.09726 -0.03268 -0.00341 -3.14143 3.13821 0.00019 0.00181 3.13931 3.14128 -0.00441 -0.00609 3.13960 3.12380 -0.01370 -0.00003 0.00025 -0.00006 0.00037 -0.00004 -0.00003 0.00001 -0.00008 0.00016 0.00003 0.00001 0.00008 0.00001 0.00010 0.00005 -0.00004 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00017 -0.00002 -0.00001 0.00003 0.00003 0.00020 -0.00022 0.00000 0.00004 -0.00004 0.00006 0.00002 -0.00008 0.00008 -0.00017 0.00009 0.00008 0.00007 -0.00015 -0.00013 0.00013 0.00001 0.00004 -0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00019 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00005 -0.00005 0.00004 -0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00008 0.00002 -0.00001 0.00004 0.00007 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00005 0.00000 0.00007 0.00011 0.00001 0.00008 -0.00002 0.00003 0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00020 0.00010 0.00004 -0.00006 -0.00008 0.00003 0.00001 -0.00004 0.00006 0.00005 -0.00005 -0.00011 -0.00005 -0.00036 -0.00015 -0.00008 -0.00012 -0.00011 -0.00004 -0.00009 0.00000 -0.00008 0.00001 -0.00004 -0.00005 -0.00011 -0.00003 -0.00004 -0.00008 -0.00004 -0.00012 -0.00004 -0.00003 -0.00045 -0.00019 0.00005 0.00016 0.00014 0.00032 -0.00043 0.00000 0.00010 -0.00010 0.00009 0.00000 -0.00009 0.00009 -0.00020 0.00011 -0.00001 0.00002 -0.00004 -0.00023 0.00013 0.00012 0.00008 -0.00006 -0.00002 0.00003 -0.00005 0.00002 -0.00006 0.00001 0.00004 -0.00009 0.00003 0.00005 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00007 -0.00011 -0.00004 0.00007 -0.00003 0.00000 0.00003 -0.00002 0.00007 -0.00004 -0.00003 0.00076 0.00013 0.00016 -0.00059 -0.00028 -0.00103 0.00053 0.00047 0.00097 0.00091 -0.00150 -0.00127 -0.00063 -0.00039 0.00134 0.00190 0.00051 0.00106 0.00012 0.00004 0.00017 0.00010 0.00003 0.00005 -0.00003 -0.00001 0.00015 -0.00132 0.00022 -0.00124 -0.00005 0.00005 -0.00013 -0.00002 0.00057 0.00204 0.00035 0.00182 -0.00179 -0.00246 -0.00157 -0.00224 0.00051 0.00037 -0.00005 -0.00019 -0.00053 -0.00025 0.00000 0.00028 -0.00008 -0.00001 -0.00010 -0.00003 -0.00006 -0.00002 -0.00017 -0.00013 0.00000 0.00000 0.00015 0.00015 0.00008 0.00012 -0.00020 -0.00016 0.00013 0.00009 0.00005 0.00001 0.00008 -0.00005 0.00008 -0.00005 -0.00012 0.00001 -0.00016 -0.00003 -0.00041 0.00037 -0.00013 0.00037 -0.00003 -0.00013 0.00000 -0.00005 0.00042 -0.00004 0.00012 0.00047 0.00011 0.00089 0.00053 0.00007 0.00024 0.00018 0.00011 0.00018 0.00000 0.00015 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-0.00252 0.00097 -0.00022 0.00398 0.00490 0.00177 0.00269 -0.00025 -0.00005 -0.00015 0.00005 0.00026 0.00007 0.00017 -0.00003 0.00206 0.00000 0.00186 -0.00020 -0.00012 -0.00018 0.00008 0.00002 -0.00126 0.00080 -0.00015 0.00192 0.00450 0.00260 0.00338 0.00148 0.00053 0.00025 -0.00039 -0.00068 -0.00086 0.00015 0.00003 0.00104 -0.00031 -0.00009 -0.00011 0.00011 -0.00001 0.00009 0.00004 0.00014 0.00026 0.00019 0.00055 0.00048 0.00047 0.00074 -0.00054 -0.00027 0.00023 0.00013 0.00001 -0.00009 0.00023 -0.00033 0.00031 -0.00026 -0.00060 -0.00004 -0.00087 -0.00031 2.41424 2.63379 1.88302 2.36865 2.63079 2.64799 1.93170 2.63536 2.82218 2.69270 2.68600 2.81141 2.68152 2.79076 2.82848 2.68452 2.69061 2.65419 2.07279 2.65361 2.06911 2.66744 2.06624 2.66632 2.07292 2.68937 2.07005 2.06867 2.67178 2.06957 2.67260 2.07002 2.07020 1.90454 2.16093 2.05005 2.07071 2.08038 1.99208 2.21002 2.07259 2.10466 2.10590 2.10518 2.07517 2.10282 2.12948 2.13461 2.01909 2.13085 2.13560 2.01668 2.12379 2.07968 2.07893 2.08321 2.09754 2.10243 2.10669 2.04613 2.13036 2.09512 2.08936 2.09870 2.10403 2.09134 2.08665 2.10406 2.08667 2.09246 2.09132 2.10012 2.09174 2.12949 1.93837 2.21509 2.10487 2.08291 2.09541 2.09489 2.09074 2.09749 2.08851 2.09804 2.09663 -0.11066 3.00915 -0.00133 -3.10543 -3.08329 0.09580 -0.01482 3.13571 3.06648 -0.06618 0.03752 -3.10190 3.13647 -0.00294 -2.29018 0.80844 0.89219 -2.29237 -0.00480 -3.13941 3.12785 -0.00676 3.13838 -0.00421 0.00589 -3.13670 -3.09316 0.03695 0.04134 -3.11174 0.00265 3.14023 -3.13196 0.00561 3.07616 -0.05392 -0.06748 3.08563 1.92447 -1.24023 -1.21507 1.90342 3.09670 -0.04211 -0.00193 -3.14075 -3.10246 0.09121 -0.00272 -3.09224 -0.00088 3.14090 -3.14148 0.00031 0.00226 3.14036 -3.13512 0.00298 0.00227 -3.13728 3.14107 0.00152 0.00706 -3.12261 3.09672 -0.03295 -0.00318 -3.14129 3.13822 0.00010 0.00205 3.13898 3.14158 -0.00467 -0.00669 3.13956 3.12294 -0.01400 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000365 0.000063 0.009066 0.002621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.819746e-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 R31 R32 R33 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 18 18 19 19 20 9 17 31 17 5 6 21 8 10 7 11 9 12 9 17 13 14 15 22 16 23 18 24 19 25 16 26 27 20 28 20 29 30 1.2777 1.3935 0.9965 1.2533 1.3922 1.4013 1.0222 1.3946 1.4932 1.4249 1.4213 1.4875 1.419 1.4765 1.4966 1.4206 1.4237 1.4045 1.0968 1.4042 1.0949 1.4115 1.0934 1.4109 1.0969 1.4231 1.0954 1.0947 1.4138 1.0952 1.4143 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 17 5 5 6 4 4 8 4 4 7 6 6 9 5 5 9 1 1 7 5 5 13 6 6 15 7 7 16 10 10 18 10 10 19 11 11 16 12 12 15 2 2 3 13 13 20 14 14 20 18 18 19 2 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 19 19 19 20 20 20 31 6 21 21 8 10 10 7 11 11 9 12 12 9 17 17 7 8 8 13 14 14 15 22 22 16 23 23 18 24 24 19 25 25 16 26 26 15 27 27 3 8 8 20 28 28 20 29 29 19 30 30 109.1528 123.813 117.4635 118.6383 119.1919 114.1186 126.6451 118.7515 120.5839 120.6625 120.6013 118.8959 120.5016 121.9979 122.3216 115.6802 122.0762 122.3435 115.578 121.6966 119.1426 119.1139 119.3546 120.1867 120.4587 120.7041 117.2262 122.0693 120.0395 119.7192 120.2411 120.5532 119.8262 119.5565 120.557 119.5544 119.8885 119.8247 120.3276 119.8474 121.9802 111.0988 126.9098 120.6024 119.3413 120.0562 120.0292 119.7894 120.1781 119.6608 120.2075 120.1312 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 31 31 6 6 21 21 5 5 21 21 4 4 10 10 4 4 8 8 4 4 11 11 4 4 7 7 6 6 12 12 6 6 9 9 5 5 17 17 5 5 9 9 5 5 14 14 5 5 13 13 6 6 22 22 7 7 23 23 10 10 24 24 10 10 25 25 11 11 26 26 13 13 28 28 14 14 29 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 17 17 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 3 8 8 10 8 10 7 11 7 11 9 17 9 17 13 14 13 14 9 12 9 12 15 22 15 22 1 8 1 8 16 23 16 23 1 7 1 7 2 3 2 3 18 24 18 24 19 25 19 25 16 26 16 26 15 27 15 27 20 28 20 28 20 29 20 29 12 27 12 27 19 30 19 30 18 30 18 -6.3816 172.4733 -0.1392 -177.8757 -176.7325 5.5309 -0.8316 179.6858 175.7242 -3.7583 2.2259 -177.5811 179.651 -0.156 -131.4456 46.0394 51.0172 -131.4977 -0.2609 -179.8723 179.2212 -0.3902 179.8007 -0.245 0.3281 -179.7176 -177.343 2.1169 2.2621 -178.278 0.1591 179.9319 -179.4527 0.3201 176.3231 -3.1353 -3.8579 176.6837 110.0059 -71.2089 -69.8125 108.9727 177.3976 -2.4268 -0.0881 -179.9126 -177.7083 5.2171 -0.1576 -177.2322 -0.0331 179.9654 -179.9873 0.0112 0.1302 179.9244 -179.6313 0.1628 0.1148 -179.764 179.9384 0.0595 0.3774 -178.9548 177.4599 -1.8724 -0.1953 -179.9905 179.8062 0.0111 0.1039 179.8692 179.9819 -0.2528 -0.3488 179.8857 178.9808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,18,19,16,15,13,14,12,11,10,7,6,8,5,9,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:31O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s5;s6;s7;s10;s10;s11;s12s15;s2s3s8;s13;s14;s18s19;s4;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.182495 0.000000 3.590804 2.237260 0.000000 4.093350 4.502817 4.523034 0.000000 3.606371 3.295558 3.210063 1.395968 0.000000 3.630409 4.966102 5.165270 1.418983 2.453647 0.000000 2.366363 4.402077 4.732269 2.440036 2.834884 1.407466 0.000000 2.374394 2.346864 2.427533 2.405944 1.369464 2.837067 2.492327 0.000000 1.214812 3.089095 3.418009 2.879192 2.494689 2.525188 1.487512 1.476017 0.000000 4.895678 3.703928 3.362847 2.427269 1.484616 3.761543 4.314470 2.523851 3.885597 0.000000 4.819746 6.341026 6.559510 2.448040 3.734180 1.413584 2.455701 4.249733 3.825091 4.870182 0.000000 2.836322 5.452907 5.881471 3.721468 4.243606 2.424462 1.409004 3.797118 2.505748 5.721693 2.815431 0.000000 5.417174 4.106563 3.012090 3.507916 2.496574 4.770201 5.190146 3.171351 4.565992 1.403018 5.895431 6.577372 0.000000 5.907423 4.386119 4.523160 3.037534 2.503450 4.386010 5.125866 3.593592 4.868761 1.404277 5.286252 6.489142 2.434327 0.000000 5.037946 7.079493 7.399652 3.709216 4.865935 2.412552 2.808121 5.096260 4.295557 6.128393 1.389591 2.422184 7.122344 6.596837 0.000000 4.224123 6.705267 7.115107 4.211091 5.076384 2.792116 2.429231 4.920772 3.785235 6.491344 2.432350 1.389478 7.420456 7.118251 1.406844 0.000000 2.827790 1.373796 1.210637 3.760350 2.472439 4.310597 3.836773 1.473594 2.511570 2.960255 5.723297 5.012658 3.149486 4.010173 6.538578 6.246262 0.000000 6.758972 5.061492 4.006085 4.685477 3.778369 6.028238 6.546493 4.503884 5.932737 2.421168 7.061013 7.942591 1.397611 2.802141 8.348110 8.740521 4.294665 0.000000 7.154232 5.286495 5.231210 4.346110 3.782050 5.730144 6.494894 4.807571 6.166152 2.421458 6.563553 7.869002 2.802847 1.396114 7.906574 8.486063 4.955417 2.424802 0.000000 7.523055 5.583127 5.018728 5.023732 4.278662 6.431964 7.104287 5.177713 6.616483 2.794077 7.349015 8.509044 2.423022 2.422874 8.693114 9.211875 5.075587 1.398093 1.400044 0.000000 5.112593 5.300885 5.238118 1.020060 2.096520 2.112422 3.357495 3.320743 3.898831 2.564311 2.635307 4.532380 3.625199 2.847931 4.015563 4.792545 4.566979 4.594548 4.013516 4.752349 0.000000 5.775251 6.967405 7.111719 2.687829 4.080575 2.179947 3.441317 4.872519 4.702997 4.952312 1.086447 3.901870 5.980608 5.173979 2.153955 3.417852 6.323662 7.004188 6.333426 7.156709 2.441458 0.000000 2.514619 5.454040 5.947178 4.593788 4.872193 3.410346 2.156742 4.140737 2.686785 6.352269 3.911723 1.096414 7.115843 7.191861 3.425490 2.171033 5.123696 8.500207 8.562294 9.142334 5.480134 4.998169 0.000000 4.993432 4.069576 2.457194 3.749800 2.708382 4.810978 5.023762 3.023518 4.280097 2.170363 5.992138 6.342767 1.095983 3.426933 7.108072 7.264385 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-116.8006 6.4575 1.2378 1.4879 12.3854 -3.2529 -9.1325 6.4575 1.2378 1.4879 9.2678 3.5535 -7.3911 -13.3385 33.1886 -7.5994 -17.1509 5.8115 -33.2740 -3.3813 -4529.1041 -1677.7818 -416.0195 -26.8251 3.9799 219.1913 168.2798 53.7917 108.7145 -1127.2141 -966.0271 -401.1286 21.7306 64.6045 -30.6452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,18,19,16,15,13,14,12,11,10,7,6,8,5,9,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:31O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s5;s6;s7;s10;s10;s11;s12s15;s2s3s8;s13;s14;s18s19;s4;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063931 0.000000 3.629575 2.315694 0.000000 4.133707 4.565958 4.563911 0.000000 3.676514 3.414132 3.256021 1.392212 0.000000 3.699903 4.986958 5.222582 1.401308 2.464393 0.000000 2.421530 4.368558 4.788176 2.432068 2.863001 1.424912 0.000000 2.414770 2.383903 2.462362 2.403580 1.394619 2.852722 2.507879 0.000000 1.277668 3.037466 3.462481 2.856683 2.511450 2.530055 1.487541 1.476528 0.000000 4.992325 3.932148 3.465939 2.422143 1.493182 3.758275 4.346656 2.580769 3.926535 0.000000 4.892223 6.366411 6.625308 2.451661 3.751198 1.421336 2.473111 4.273368 3.836063 4.861672 0.000000 2.890007 5.393456 5.947720 3.722804 4.281539 2.449060 1.418968 3.823478 2.523677 5.762386 2.835520 0.000000 5.529390 4.242766 3.056408 3.605045 2.544938 4.875595 5.303704 3.232400 4.647458 1.420589 6.014201 6.706735 0.000000 6.059803 4.817322 4.755828 2.925676 2.515395 4.271608 5.110627 3.708931 4.933851 1.423744 5.114791 6.472199 2.452195 0.000000 5.119047 7.085901 7.482761 3.725023 4.903340 2.439263 2.836526 5.136181 4.324024 6.144425 1.404500 2.446348 7.263911 6.463489 0.000000 4.292976 6.673082 7.196771 4.225956 5.122059 2.824784 2.453559 4.960571 3.814817 6.528498 2.455629 1.404184 7.567290 7.052028 1.423095 0.000000 2.822658 1.393498 1.253271 3.795644 2.533092 4.348051 3.858845 1.496569 2.516945 3.086729 5.768878 5.037475 3.222322 4.264637 6.592711 6.289934 0.000000 6.908303 5.304570 4.146819 4.757884 3.832354 6.105216 6.654443 4.599866 6.036765 2.453160 7.135852 8.065035 1.411508 2.819990 8.449963 8.864413 4.446370 0.000000 7.339449 5.772935 5.517881 4.272596 3.817043 5.639766 6.504546 4.947639 6.261041 2.461703 6.402499 7.873741 2.832269 1.410908 7.778076 8.432659 5.250007 2.444973 0.000000 7.710150 5.988170 5.270319 5.033348 4.334595 6.432312 7.173408 5.313382 6.731763 2.842414 7.309348 8.582213 2.454182 2.447023 8.682150 9.252827 5.329667 1.413802 1.414255 0.000000 5.153194 5.389596 5.264476 1.022209 2.072635 2.093237 3.352581 3.313767 3.877063 2.517724 2.635605 4.536575 3.694101 2.633073 4.029998 4.809115 4.601443 4.625711 3.840864 4.692027 0.000000 5.853755 7.018431 7.175188 2.698226 4.089705 2.188841 3.465945 4.896195 4.716938 4.922702 1.096841 3.932360 6.087346 4.937450 2.176581 3.452074 6.374605 7.053129 6.096355 7.063606 2.445015 0.000000 2.537227 5.345754 5.993049 4.582119 4.897493 3.425989 2.152661 4.149606 2.692611 6.388761 3.929926 1.094927 7.225197 7.203262 3.453990 2.191628 5.121573 8.616024 8.599171 9.230969 5.472632 5.026708 0.000000 5.088045 4.047901 2.343043 3.907475 2.766260 4.997522 5.192555 3.055019 4.371370 2.180293 6.214291 6.536265 1.093402 3.444145 7.354626 7.498812 2.837320 2.177720 3.925670 3.444527 4.185737 6.428084 6.937025 0.000000 6.056828 5.034246 5.376560 2.738975 2.721317 3.910941 4.841843 3.891628 4.892084 2.187196 4.590313 6.107722 3.447261 1.096926 5.901175 6.559080 4.662620 3.916235 2.172734 3.437775 2.402602 4.370060 6.896963 4.352882 0.000000 6.193314 8.157853 8.548631 4.612875 5.872935 3.432431 3.931936 6.201451 5.419425 7.027036 2.165711 3.437223 8.162094 7.223390 1.095417 2.186039 7.669253 9.285953 8.478712 9.433114 4.744276 2.500833 4.363003 8.300562 6.600960 0.000000 4.961680 7.517416 8.102862 5.320630 6.193472 3.919438 3.446324 5.943096 4.695160 7.613854 3.442932 2.173103 8.634853 8.137711 2.184984 1.094677 7.205638 9.944700 9.519774 10.346778 5.887947 4.351097 2.538339 8.524967 7.618924 2.513769 0.000000 7.499144 5.858848 4.399186 5.688720 4.711319 6.993436 7.454828 5.318940 6.736944 3.441456 8.048313 8.846730 2.169488 3.915141 9.334603 9.695477 4.964776 1.095161 3.438872 2.179262 5.592417 7.990169 9.334773 2.498850 5.011360 10.182164 10.760995 0.000000 8.191033 6.590341 6.545733 4.959056 4.688328 6.261993 7.215325 5.844299 7.088786 3.451656 6.868684 8.534559 3.927565 2.173976 8.234421 8.986132 6.199189 3.439779 1.095387 2.181165 4.416615 6.446190 9.305557 5.020960 2.496400 8.846524 10.055889 4.347459 0.000000 8.778160 6.929647 6.176362 6.095789 5.430001 7.496641 8.265913 6.391750 7.819808 3.937896 8.320931 9.672768 3.445880 3.440158 9.706296 10.320392 6.323137 2.181152 2.180743 1.095484 5.690495 8.007417 10.326419 4.348343 4.342173 10.420372 11.414921 2.513491 2.514842 0.000000 3.696532 0.996501 2.389904 5.492733 4.270939 5.946191 5.280142 3.247381 3.882511 4.613133 7.337218 6.249666 4.673288 5.512649 8.039057 7.568360 1.961130 5.602242 6.316702 6.361167 6.291183 7.990579 6.098807 4.377981 5.830525 9.117929 8.375779 6.003925 7.144706 7.221744 0.000000 0.5690307 0.2463153 0.1830569 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= 216 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 53103 LenC2= 9023 LenP2D= 29686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.54D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 217 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -895.232707358239 -894.626480130504 0.606227227735 -895.244137145931 -0.617657015427 -895.557051408629 -0.312914262699 -895.576098581161 -0.019047172532 -895.599947697745 -0.023849116584 -895.602625557478 -0.002677859733 -895.602896078368 -0.000270520889 -895.602928465113 -0.000032386745 -895.602935430156 -0.000006965043 -895.602938287513 -0.000002857357 -895.602937852229 0.000000435284 -895.602936827699 0.000001024531 -895.602938283815 -0.000001456116 -895.602938258297 0.000000025518 -895.602938330824 -0.000000072528 -895.602938333912 -0.000000003088 -895.602938334061 -0.000000000149 -895.602938334093 -0.000000000032 -895.602938334090 0.000000000003 -895.602938334 20 8.922316633692e+02 -4.959659177108e+03 1.736723640823e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.95403471e-01 2.39239770e+00 -7.15014227e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 6 6 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 0.026520294 -0.080886625 0.012053745 0.006857436 -0.008952849 -0.027176749 -0.031254000 -0.011261527 0.059512457 0.011633981 -0.013436947 -0.001326315 -0.001269177 0.022468397 -0.000286437 -0.019072138 0.013938548 -0.001888873 -0.002041681 -0.005468798 0.000376484 0.012908740 -0.003936580 0.003448519 -0.024708528 0.071860792 -0.010717558 0.010555053 -0.004987245 0.000489791 -0.004369979 -0.000117596 0.000348141 0.002286909 -0.010500516 0.001253551 0.001094919 -0.006261258 0.011236493 0.004988653 0.004428094 -0.005396748 0.008423054 0.009939691 -0.001249455 0.010378531 -0.002211836 -0.000043599 0.014157358 0.004073934 -0.038177306 -0.005437860 -0.002630176 0.008687868 -0.005025720 0.005493736 -0.008236773 -0.011278509 0.003696048 -0.000907905 -0.001844477 -0.000072343 0.000375796 -0.003168087 0.005921802 -0.000662367 -0.002038217 0.000441941 0.000060478 -0.000121108 0.001945491 -0.001125231 0.002777153 0.000211010 -0.003238825 0.001416836 0.002440723 -0.000319400 0.004098395 -0.000596839 -0.000042661 -0.001815637 -0.000505118 0.002503004 -0.001531362 0.001739005 -0.003327264 -0.003608727 0.001047970 -0.000183134 0.000487895 0.002179074 0.003960273 0.080886625 0.015868175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -895.616524790687 -895.616641259361 -0.000116468675 -895.616639327825 0.000001931537 -895.616642065954 -0.000002738129 -895.616649581712 -0.000007515758 -895.616648756241 0.000000825471 -895.616649950469 -0.000001194228 -895.616649971402 -0.000000020933 -895.616650051793 -0.000000080391 -895.616650054483 -0.000000002690 -895.616650054566 -0.000000000083 -895.616650054654 -0.000000000088 -895.616650054657 -0.000000000003 -895.616650055 13 8.912998590349e+02 -4.925740187144e+03 1.720277864578e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 939524096 MDV= 632987088 LenX= 632987088 LenY= 632937363 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= 24753 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O O O O O O O V V V V V V V V V V V V V V 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13253 0.85917 0.97316 0.86638 1.29514 1.06648 1.00566 0.42590 0.25125 0.36548 1.13239 0.85933 0.95874 0.88794 1.22783 1.05450 1.15685 0.45477 0.26589 0.38210 1.13254 0.85914 0.97584 0.86941 1.05730 1.21709 1.09778 0.32087 0.41785 0.29551 1.15910 0.83114 0.82135 0.76521 0.98235 0.99393 1.15293 0.13005 0.19813 0.45463 1.17439 0.81379 0.76118 0.39902 0.89020 0.88587 0.78506 -0.08564 -0.00432 0.20556 1.17435 0.81385 0.76324 0.33181 0.82164 0.95635 0.80664 0.04352 -0.14298 0.18194 1.17431 0.81380 0.75124 0.46734 0.92905 0.89317 0.80260 -0.06531 -0.19663 0.22618 1.17422 0.81387 0.74052 0.48603 0.89966 0.88445 0.86039 -0.07880 -0.10641 0.26209 1.17450 0.81375 0.77988 0.32595 0.90842 0.86975 0.73240 0.06356 0.07488 0.18561 1.17432 0.81386 0.74948 0.46260 0.88693 0.83937 0.88683 -0.11019 0.11327 -0.11134 1.17432 0.81410 0.74634 0.53596 0.92040 0.91431 0.79826 0.08177 0.15131 0.25902 1.17439 0.81399 0.75563 0.56711 0.91500 0.96036 0.73275 0.07682 0.15077 0.21151 1.17440 0.81397 0.75638 0.56859 0.90338 0.82168 0.88212 0.04874 0.20209 0.20002 1.17438 0.81400 0.74942 0.56553 0.92077 0.81386 0.87780 0.14122 0.19790 0.17893 1.17443 0.81412 0.75828 0.53817 0.92087 0.93039 0.74528 0.02381 0.06679 0.23343 1.17439 0.81414 0.75248 0.54465 0.94455 0.90253 0.76342 0.15829 -0.03776 0.24055 1.17462 0.81378 0.79982 0.32673 0.79936 0.84327 0.79132 0.17127 0.15661 0.06519 1.17442 0.81412 0.75564 0.53321 0.91654 0.81045 0.87756 0.08584 0.14371 0.12685 1.17441 0.81414 0.75510 0.53009 0.90271 0.82063 0.88166 0.00424 0.21036 0.13387 1.17443 0.81415 0.75713 0.53940 0.92854 0.80979 0.85960 0.14375 0.16121 0.04404 0.49150 0.17621 0.51431 0.25190 0.50872 0.20860 0.50891 0.19434 0.51551 0.22929 0.51509 0.25179 0.51493 0.24881 0.51493 0.24719 0.51543 0.25147 0.51514 0.24857 0.47322 0.14779 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C 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 -0.241156 -0.380331 -0.243312 -0.488824 0.174900 0.249634 0.204258 0.063985 0.071302 0.294876 -0.395792 -0.358338 -0.371371 -0.433821 -0.205582 -0.257255 0.058027 -0.238331 -0.227196 -0.232047 0.332287 0.233789 0.282684 0.296757 0.255202 0.233125 0.236263 0.237881 0.233101 0.236295 0.378992 0.00000 -6.66535126e-01 2.52826933e+00 -7.97368564e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6942 6.4262 -2.0267 6.9480 -95.4195 -110.1268 -118.9018 6.5132 0.1298 0.8540 12.7299 -1.9775 -10.7524 6.5132 0.1298 0.8540 7.4733 5.1447 -11.1205 -19.6482 42.7808 -7.1159 -13.1740 9.6270 -37.9331 -0.4311 -4511.3767 -1797.1004 -411.8110 -2.5276 2.6403 250.8242 198.4203 84.7098 154.5375 -1156.9300 -982.9394 -432.1052 21.7055 72.8643 -16.0372 0 -895.6166501 6.129E-9 8.955E-5 9.4643625,-1.4702126,-7.9941499,4.8424022,0.0965203,0.6349575 C01 [X(C16H11N1O3)] -0.6665351 2.5282693 -0.7973686 @ -0.000008314 0.000036518 0.000062901 0.000201287 -0.000138034 -0.000328232 -0.000161875 -0.000029597 0.000335368 0.000074217 -0.000059146 0.000123839 0.000169738 -0.000015938 -0.000162884 -0.000088344 0.000056787 0.000020101 -0.000047546 0.000173679 0.000023799 0.000058222 0.000117191 -0.000052217 0.000147041 -0.000304331 -0.000170043 -0.000164907 0.000029550 0.000082062 0.000075462 -0.000046647 0.000017429 -0.000032421 -0.000053806 0.000000335 0.000032271 0.000004446 0.000002296 -0.000008722 0.000048239 -0.000014028 -0.000007510 0.000035775 -0.000033711 0.000014190 -0.000007244 0.000015092 -0.000204114 0.000157947 0.000041139 -0.000026833 -0.000031499 -0.000000145 -0.000043223 -0.000011476 0.000001450 0.000037445 0.000024436 0.000001663 -0.000025067 0.000002914 0.000019824 -0.000017535 0.000006621 0.000001474 0.000018167 0.000011361 -0.000002070 0.000023053 -0.000038169 -0.000023298 -0.000017825 -0.000034732 -0.000019558 -0.000002202 -0.000001716 0.000001282 0.000001235 0.000005063 -0.000002342 0.000004864 0.000005731 0.000000457 -0.000012223 -0.000018077 -0.000009923 -0.000001560 -0.000003705 -0.000005639 0.000013029 0.000077856 0.000073582 254.17609999999985 AuxInfo=1/0/N:20,18,19,16,15,13,14,12,11,10,7,6,8,5,9,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:31O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s5;s6;s7;s10;s10;s11;s12s15;s2s3s8;s13;s14;s18s19;s4;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000291847 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,18,19,16,15,13,14,12,11,10,7,6,8,5,9,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:31O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s5;s6;s7;s10;s10;s11;s12s15;s2s3s8;s13;s14;s18s19;s4;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15445.inp" -scrdir="/scratch/" chk=000291847-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 000291847 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 16 16 16 14 12 12 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 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 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 0 2 0 0 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 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| 0.000338 0.000098 0.039272 0.009490 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.624294e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1418.5458235286 222 524 222 69 69 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,18,19,16,15,13,14,12,11,10,7,6,8,5,9,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:31O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s5;s6;s7;s10;s10;s11;s12s15;s2s3s8;s13;s14;s18s19;s4;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.063931 0.000000 3.629575 2.315693 0.000000 4.133708 4.565958 4.563911 0.000000 3.676514 3.414132 3.256021 1.392213 0.000000 3.699903 4.986958 5.222583 1.401308 2.464393 0.000000 2.421531 4.368558 4.788176 2.432067 2.863001 1.424912 0.000000 2.414770 2.383903 2.462361 2.403581 1.394619 2.852722 2.507879 0.000000 1.277668 3.037466 3.462480 2.856684 2.511450 2.530056 1.487541 1.476528 0.000000 4.992325 3.932147 3.465939 2.422144 1.493182 3.758275 4.346655 2.580769 3.926536 0.000000 4.892223 6.366411 6.625307 2.451660 3.751198 1.421335 2.473110 4.273368 3.836063 4.861672 0.000000 2.890007 5.393455 5.947719 3.722804 4.281539 2.449059 1.418967 3.823477 2.523677 5.762385 2.835520 0.000000 5.529390 4.242765 3.056407 3.605045 2.544937 4.875596 5.303703 3.232399 4.647458 1.420590 6.014201 6.706734 0.000000 6.059804 4.817322 4.755828 2.925676 2.515395 4.271609 5.110627 3.708931 4.933851 1.423744 5.114792 6.472199 2.452195 0.000000 5.119047 7.085901 7.482761 3.725023 4.903340 2.439263 2.836526 5.136181 4.324024 6.144425 1.404499 2.446348 7.263910 6.463489 0.000000 4.292976 6.673081 7.196771 4.225955 5.122059 2.824783 2.453559 4.960571 3.814816 6.528498 2.455629 1.404185 7.567289 7.052028 1.423094 0.000000 2.822658 1.393498 1.253271 3.795645 2.533091 4.348051 3.858845 1.496569 2.516946 3.086729 5.768878 5.037474 3.222322 4.264637 6.592710 6.289934 0.000000 6.908303 5.304570 4.146819 4.757885 3.832355 6.105217 6.654443 4.599865 6.036765 2.453161 7.135853 8.065035 1.411509 2.819991 8.449964 8.864414 4.446370 0.000000 7.339450 5.772935 5.517881 4.272596 3.817043 5.639766 6.504546 4.947639 6.261041 2.461703 6.402500 7.873741 2.832270 1.410908 7.778076 8.432658 5.250007 2.444974 0.000000 7.710150 5.988170 5.270320 5.033349 4.334595 6.432313 7.173408 5.313382 6.731763 2.842414 7.309349 8.582213 2.454183 2.447023 8.682150 9.252827 5.329667 1.413802 1.414256 0.000000 5.153194 5.389595 5.264475 1.022208 2.072635 2.093237 3.352580 3.313767 3.877063 2.517724 2.635605 4.536574 3.694101 2.633073 4.029998 4.809114 4.601443 4.625712 3.840864 4.692027 0.000000 5.853755 7.018431 7.175188 2.698226 4.089705 2.188841 3.465945 4.896195 4.716938 4.922703 1.096841 3.932360 6.087346 4.937451 2.176580 3.452073 6.374605 7.053130 6.096355 7.063606 2.445016 0.000000 2.537227 5.345754 5.993049 4.582119 4.897493 3.425988 2.152662 4.149606 2.692611 6.388761 3.929926 1.094927 7.225197 7.203262 3.453990 2.191628 5.121573 8.616024 8.599171 9.230969 5.472632 5.026708 0.000000 5.088045 4.047901 2.343043 3.907476 2.766260 4.997523 5.192556 3.055019 4.371371 2.180293 6.214292 6.536265 1.093402 3.444146 7.354627 7.498812 2.837321 2.177720 3.925671 3.444527 4.185737 6.428085 6.937026 0.000000 6.056829 5.034246 5.376559 2.738975 2.721317 3.910941 4.841843 3.891628 4.892084 2.187195 4.590313 6.107722 3.447260 1.096926 5.901175 6.559080 4.662620 3.916235 2.172733 3.437775 2.402602 4.370060 6.896963 4.352882 0.000000 6.193315 8.157853 8.548631 4.612875 5.872936 3.432430 3.931936 6.201451 5.419425 7.027036 2.165710 3.437224 8.162093 7.223390 1.095418 2.186039 7.669253 9.285954 8.478712 9.433114 4.744276 2.500832 4.363003 8.300562 6.600960 0.000000 4.961680 7.517415 8.102862 5.320630 6.193472 3.919437 3.446324 5.943096 4.695160 7.613854 3.442932 2.173104 8.634852 8.137711 2.184984 1.094677 7.205638 9.944700 9.519774 10.346778 5.887947 4.351097 2.538339 8.524967 7.618923 2.513769 0.000000 7.499145 5.858848 4.399186 5.688721 4.711319 6.993436 7.454828 5.318940 6.736944 3.441456 8.048313 8.846729 2.169489 3.915140 9.334604 9.695477 4.964777 1.095161 3.438873 2.179262 5.592417 7.990170 9.334773 2.498850 5.011360 10.182165 10.760995 0.000000 8.191033 6.590340 6.545732 4.959056 4.688328 6.261992 7.215324 5.844299 7.088786 3.451655 6.868684 8.534559 3.927565 2.173976 8.234421 8.986131 6.199188 3.439780 1.095386 2.181165 4.416615 6.446190 9.305556 5.020960 2.496399 8.846524 10.055889 4.347459 0.000000 8.778160 6.929646 6.176362 6.095789 5.430001 7.496641 8.265913 6.391750 7.819808 3.937896 8.320931 9.672768 3.445881 3.440158 9.706296 10.320391 6.323137 2.181153 2.180743 1.095484 5.690495 8.007417 10.326419 4.348343 4.342172 10.420372 11.414920 2.513491 2.514841 0.000000 3.696532 0.996501 2.389904 5.492733 4.270939 5.946192 5.280142 3.247381 3.882511 4.613133 7.337218 6.249666 4.673288 5.512649 8.039057 7.568360 1.961130 5.602242 6.316702 6.361167 6.291183 7.990579 6.098807 4.377982 5.830525 9.117929 8.375778 6.003925 7.144706 7.221744 0.000000 C16H11NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,18,19,16,15,13,14,12,11,10,7,6,8,5,9,17,4,1,2,3/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,20.1/rA:31O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s6;s5;s1s7s8;s5;s6;s7;s10;s10;s11;s12s15;s2s3s8;s13;s14;s18s19;s4;s11;s12;s13;s14;s15;s16;s18;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5690308 0.2463153 0.1830569 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= 10153 NPrTT= 53103 LenC2= 9023 LenP2D= 29686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 6.54D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 218 218 218 218 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -895.246675027725 -894.517175391535 0.729499636190 -895.225212157243 -0.708036765708 -895.396282606682 -0.171070449439 -895.579217778198 -0.182935171517 -895.607667655877 -0.028449877678 -895.615107713376 -0.007440057499 -895.616487264100 -0.001379550724 -895.616631606327 -0.000144342227 -895.616657382453 -0.000025776126 -895.616660831035 -0.000003448582 -895.616696109624 -0.000035278589 -895.616696250926 -0.000000141302 -895.616696319038 -0.000000068112 -895.616696467797 -0.000000148759 -895.616696474523 -0.000000006727 -895.616696474929 -0.000000000406 -895.616696475003 -0.000000000074 -895.616696475017 -0.000000000013 -895.616696474982 0.000000000035 -895.616696475 20 8.912996188130e+02 -4.925739877774e+03 1.720277738958e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 939524096 MDV= 632986724 LenX= 632986724 LenY= 632936999 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921908. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.10D-14 1.04D-09 XBig12= 6.39D+02 1.77D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.10D-14 1.04D-09 XBig12= 2.56D+02 2.29D+00. 93 vectors produced by pass 2 Test12= 1.10D-14 1.04D-09 XBig12= 1.09D+00 7.56D-02. 93 vectors produced by pass 3 Test12= 1.10D-14 1.04D-09 XBig12= 8.41D-04 2.18D-03. 82 vectors produced by pass 4 Test12= 1.10D-14 1.04D-09 XBig12= 1.29D-07 2.58D-05. 18 vectors produced by pass 5 Test12= 1.10D-14 1.04D-09 XBig12= 1.46D-11 4.37D-07. 3 vectors produced by pass 6 Test12= 1.10D-14 1.04D-09 XBig12= 3.64D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 475 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.194 0.853 201.529 7.008 -11.968 102.616 498.374 28.579 476.586 31.167 -43.755 201.213 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2417.600S 2018-04-10T17:33:07.000+02:00 -18.80504 -18.76553 -18.72605 -14.07317 -10.04048 -9.98965 -9.97759 -9.97661 -9.94361 -9.93106 -9.92974 -9.92887 -9.92848 -9.92736 -9.92679 -9.92643 -9.92342 -9.92204 -9.91870 -9.91700 -1.01402 -0.93260 -0.92733 -0.91613 -0.80493 -0.78896 -0.74926 -0.71882 -0.69769 -0.69301 -0.68676 -0.62569 -0.60209 -0.58294 -0.56313 -0.55773 -0.54984 -0.51267 -0.50269 -0.49166 -0.46598 -0.44499 -0.43033 -0.42637 -0.41834 -0.41285 -0.40880 -0.39992 -0.39870 -0.39351 -0.38894 -0.37294 -0.35007 -0.34579 -0.33940 -0.33282 -0.33154 -0.32533 -0.32384 -0.31882 -0.31486 -0.27064 -0.26529 -0.24601 -0.24255 -0.23866 -0.22885 -0.19973 -0.18949 -0.09348 -0.07297 -0.05905 -0.05542 -0.04363 -0.02750 0.02761 0.03815 0.05414 0.07493 0.08147 0.09040 0.11624 0.11705 0.12079 0.12313 0.12588 0.13440 0.14421 0.15324 0.15437 0.16281 0.17490 0.18365 0.19219 0.19726 0.20584 0.20650 0.21931 0.22758 0.23331 0.24037 0.24889 0.25751 0.26217 0.26450 0.26825 0.28043 0.28890 0.29434 0.30223 0.30524 0.31806 0.32505 0.32567 0.32888 0.33477 0.34356 0.34852 0.35664 0.35950 0.36258 0.36460 0.36981 0.37423 0.38351 0.38879 0.39603 0.40147 0.40763 0.41364 0.42028 0.42384 0.43144 0.43335 0.44977 0.45509 0.46128 0.47710 0.48234 0.48556 0.49258 0.50781 0.52786 0.53440 0.54300 0.55952 0.57042 0.59087 0.59321 0.60540 0.60647 0.61301 0.61804 0.63573 0.64626 0.65790 0.66901 0.68688 0.69142 0.70670 0.73143 0.74227 0.76561 0.80346 0.81837 0.82726 0.83406 0.85543 0.86996 0.88826 0.89195 0.90058 0.92048 0.92088 0.92670 0.94761 0.95830 0.97522 0.98209 1.00411 1.03280 1.04478 1.07906 1.09053 1.10348 1.12286 1.13077 1.15758 1.16107 1.17354 1.17655 1.21510 1.23461 1.25681 1.29323 1.32873 1.42797 1.46361 1.47930 1.61682 1.68847 1.75166 22.23672 22.39744 22.46387 22.51431 22.53465 22.53621 22.56212 22.57550 22.61101 22.65321 22.66000 22.66526 22.68681 22.74882 22.75905 22.76785 31.48486 41.45754 41.54485 41.58351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C 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 -0.241112 -0.380372 -0.243342 -0.488753 0.174960 0.249681 0.204216 0.063839 0.071225 0.294778 -0.395766 -0.358326 -0.371278 -0.433848 -0.205577 -0.257274 0.058186 -0.238357 -0.227150 -0.232109 0.332271 0.233794 0.282674 0.296722 0.255213 0.233118 0.236278 0.237888 0.233091 0.236325 0.379003 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 19 20 O O O N C C C C C C C C C C C C C C C C -0.241112 -0.001369 -0.243342 -0.156482 0.174960 0.249681 0.204216 0.063839 0.071225 0.294778 -0.161972 -0.075652 -0.074555 -0.178635 0.027541 -0.020995 0.058186 -0.000470 0.005941 0.004216 0.00000 -7.08042042e-01 -2.61611448e+00 3.55093746e-01 2.84193795e+02 8.53467053e-01 2.01529422e+02 7.00806411e+00 -1.19677627e+01 1.02615531e+02 -0.0007 -0.0003 0.0002 1.0547 6.4606 8.3205 40.8801 51.8701 57.1277 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.8699 51.8608 57.1174 64.0710 96.8869 128.9824 152.6373 193.6306 207.8674 247.8759 267.6153 282.9508 310.7494 335.4531 406.0873 419.4086 460.0566 483.3629 499.4126 532.3686 549.8435 564.0499 578.6285 613.7352 621.2267 626.2080 659.1227 663.5291 680.5527 700.8014 707.4909 718.4932 770.5414 777.3326 803.6909 821.9832 859.8017 875.9735 885.4359 932.2130 945.7074 968.0241 983.7173 988.3121 1002.4285 1003.9255 1021.8207 1030.3961 1044.2887 1087.9183 1102.5610 1159.6415 1163.0863 1171.8038 1176.8609 1200.4619 1237.1192 1267.6494 1288.3639 1313.4406 1323.7376 1342.1497 1377.5952 1407.1348 1424.3126 1436.7730 1473.1260 1482.6204 1507.5196 1535.0174 1578.1608 1589.3452 1605.9414 1613.3724 1623.6275 1640.5934 3121.4666 3122.3394 3135.7738 3142.6860 3149.1370 3155.9686 3163.7745 3171.4046 3176.5851 3502.6360 3538.5954 9.1463 4.3849 5.4781 6.2826 5.5160 5.2963 6.7377 6.1467 6.1274 6.0279 5.5424 8.3750 5.5709 6.6124 2.8608 3.9618 4.2373 4.0168 8.4243 2.9923 4.3733 2.7933 5.7861 6.0050 1.7902 1.7085 3.2411 5.9324 4.4689 4.9407 2.1018 3.6203 1.5932 1.8456 3.9575 6.2005 1.2456 1.5385 6.2854 1.9414 2.9624 1.3671 1.3789 5.6589 1.3329 1.3533 2.8366 2.2462 2.6763 1.6541 2.1753 3.0175 2.0490 1.0934 1.0555 1.1276 2.0076 2.5489 2.2560 2.6037 1.6782 2.1880 6.6300 7.8412 2.3005 2.2912 2.8049 2.3281 3.4900 10.7024 5.1194 4.6358 8.1307 6.1856 6.2927 9.1951 1.0884 1.0871 1.0879 1.0887 1.0932 1.0936 1.0976 1.1002 1.0987 1.0638 1.0772 0.0090 0.0069 0.0105 0.0152 0.0305 0.0519 0.0925 0.1358 0.1560 0.2182 0.2339 0.3951 0.3170 0.4384 0.2780 0.4106 0.5284 0.5529 1.2380 0.4997 0.7790 0.5236 1.1414 1.3327 0.4071 0.3947 0.8296 1.5389 1.2195 1.4296 0.6199 1.1011 0.5573 0.6571 1.5061 2.4683 0.5425 0.6956 2.9033 0.9940 1.5610 0.7548 0.7862 3.2566 0.7892 0.8036 1.7450 1.4051 1.7196 1.1534 1.5580 2.3908 1.6331 0.8846 0.8613 0.9574 1.8103 2.4133 2.2063 2.6465 1.7326 2.3222 7.4133 9.1476 2.7497 2.7867 3.5863 3.0151 4.6731 14.8580 7.5123 6.8994 12.3549 9.4864 9.7738 14.5816 6.2480 6.2445 6.3026 6.3350 6.3873 6.4176 6.4729 6.5195 6.5322 7.6893 7.9474 1.4190 0.8756 1.2792 1.2788 3.2798 0.6211 0.8519 0.2485 0.5836 0.5299 1.1996 4.3512 3.1948 4.8242 0.2244 1.3024 0.5702 15.9061 1.4371 24.8884 56.1619 30.6657 10.0057 4.1874 33.9230 95.2607 10.1768 2.4871 10.5902 15.0205 32.2780 27.7965 120.7240 21.4958 9.0966 1.0943 4.0427 0.2105 8.8141 23.9780 7.1895 2.5264 5.0656 1.0478 0.7617 2.6200 53.1857 17.4602 198.8453 10.7910 29.2415 5.1352 35.2849 2.0843 0.0309 4.4121 2.8292 2.4013 2.6720 21.5609 20.0920 38.3889 0.8966 20.6272 30.2508 12.5233 75.2641 24.9370 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