Gaussian 09 GINC-KIMIK2027 CBGUSER 000251899 EM64L-G09RevD.01 8-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 224.17329999999987 0 1 AuxInfo=1/0/N:18,17,16,15,14,12,13,5,6,11,10,4,9,8,7,3,2,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;;s8;s8;s3s9;s9;s8;s10;s10;s12s14;s13;s15s17;s4;s5;s5;s6;s6;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25308.inp" -scrdir="/scratch/" chk=000251899.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 000251899 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 16 14 14 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 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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 R34 1 2 2 2 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 7 3 7 24 11 5 6 7 19 6 20 21 22 23 9 10 13 11 12 14 15 25 16 26 17 27 16 28 18 29 30 18 31 32 1.2043 1.3681 1.4324 1.0265 1.3069 1.5216 1.5216 1.5067 1.0988 1.5101 1.0899 1.0888 1.0887 1.0923 1.4435 1.4202 1.4318 1.4766 1.3815 1.431 1.4321 1.1028 1.4218 1.0951 1.3722 1.0912 1.3713 1.0889 1.3717 1.0893 1.0898 1.4246 1.0887 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 3 3 7 2 5 5 6 6 7 4 4 6 6 20 4 4 5 5 22 1 1 2 9 9 10 8 8 11 8 8 14 3 3 9 9 9 16 8 8 17 10 10 16 10 10 18 12 12 14 13 13 18 15 15 17 2 2 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 24 24 11 7 19 7 19 19 20 21 20 21 21 22 23 22 23 23 2 4 4 10 13 13 11 12 12 14 15 15 9 25 25 16 26 26 17 27 27 16 28 28 18 29 29 14 30 30 18 31 31 17 32 32 118.5142 121.6765 119.7972 119.2896 119.9059 119.1897 118.2214 118.4428 112.2162 119.5001 119.0533 119.4228 119.9581 110.6318 119.0529 118.7812 120.2798 119.824 110.5987 123.7583 125.5084 110.726 118.7881 122.8981 118.3138 119.2004 119.7258 121.0739 119.8223 119.5271 120.6505 119.0898 125.6206 115.2896 120.9662 120.4218 118.612 121.1021 118.5981 120.2997 120.2705 118.7478 120.9818 120.6471 118.5076 120.8453 120.4271 118.542 121.0309 120.3586 120.8831 118.7583 120.0513 121.061 118.8877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 24 3 3 24 24 2 2 7 7 19 19 7 7 19 19 5 5 6 6 19 19 20 20 21 21 10 10 13 13 9 9 13 13 9 9 10 10 8 8 12 12 8 8 11 11 8 8 15 15 8 8 14 14 9 9 26 26 8 8 27 27 10 10 28 28 10 10 29 29 13 13 31 31 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 3 3 7 7 7 7 11 11 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 11 11 1 4 1 4 9 25 20 21 20 21 22 23 22 23 1 2 1 2 1 2 22 23 22 23 11 12 11 12 14 15 14 15 17 27 17 27 3 25 3 25 16 26 16 26 16 28 16 28 18 29 18 29 14 30 14 30 18 31 18 31 12 30 12 30 17 32 17 32 15 32 15 32 179.2468 0.5166 -0.826 178.231 177.9288 -3.0142 179.8234 -0.1669 -1.9538 -142.9792 143.2255 2.2001 139.7914 -0.0576 -1.352 -141.201 -105.2835 75.6796 -36.1284 144.8348 107.2961 -71.7407 -142.5026 1.0411 -0.1302 143.4136 179.9963 0.0065 -0.0092 -179.9989 -0.007 179.9918 179.9982 -0.003 -179.9913 0.0173 0.0033 -179.9881 179.394 -0.6147 -0.6164 179.3749 -0.0034 -179.9879 -179.9929 0.0225 0.0045 -179.9951 -179.9944 0.006 -0.0003 179.999 179.9986 -0.0021 0.0007 -179.999 179.9855 -0.0142 -0.0004 -179.9976 179.9909 -0.0063 -0.0012 179.9985 179.9984 -0.002 0.0033 179.9998 -179.996 0.0005 -0.0029 -179.9996 179.9943 -0.0023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7877 LenP2D= 25683. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.10D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00260 0.01079 0.01264 0.01423 0.01633 0.01659 0.01692 0.01717 0.01723 0.01773 0.01867 0.01893 0.01938 0.01966 0.01996 0.02063 0.02089 0.02104 0.02126 0.02176 0.02204 0.02246 0.02278 0.02910 0.02997 0.03303 0.03457 0.03555 0.03891 0.08308 0.09481 0.10551 0.14239 0.15743 0.15999 0.16000 0.16000 0.16001 0.16003 0.16026 0.16137 0.16217 0.16712 0.17221 0.21354 0.22004 0.22083 0.22123 0.22599 0.23456 0.24298 0.24575 0.24653 0.24919 0.25485 0.25578 0.26908 0.29420 0.29698 0.32271 0.33528 0.33719 0.34238 0.34555 0.34766 0.34828 0.34851 0.34897 0.34928 0.34958 0.34973 0.34978 0.35132 0.35566 0.37164 0.38608 0.38783 0.39747 0.40870 0.41316 0.42990 0.43303 0.45759 0.47550 0.48618 0.49701 0.50556 0.51931 0.64838 0.93415 RFO step: Lambda=-2.38236134D-07. 1 2 3 0.00095094 0.00000109 0.00000000 0.00000193 0.00000184 0.00000184 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 R34 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 A53 A54 A55 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 2.38005 2.60656 2.66765 1.95152 2.49337 2.92640 2.92505 2.83780 2.07095 2.87396 2.06599 2.06610 2.06606 2.06599 2.74545 2.74646 2.71500 2.77750 2.66596 2.70618 2.71202 2.09134 2.68368 2.06825 2.64052 2.06840 2.64235 2.07198 2.63515 2.07229 2.06944 2.70169 2.07058 2.06971 2.11356 2.10381 2.06582 2.04865 2.04022 2.04113 2.04038 2.04168 2.04795 2.01547 2.04524 2.04493 2.07897 2.02285 2.04710 2.01438 2.07942 2.04395 2.02246 2.15573 2.15363 1.97382 2.06873 2.16047 2.05398 2.11724 2.08525 2.08070 2.09098 2.08706 2.10514 2.10412 2.11217 2.06690 2.11867 2.06007 2.10444 2.11946 2.09955 2.06417 2.10410 2.07421 2.10488 2.11386 2.06743 2.10189 2.09863 2.08484 2.09971 2.10458 2.09155 2.08705 2.08742 2.10363 2.09214 3.14111 0.00052 -0.00014 -3.14114 3.14048 -0.00052 -3.13972 0.00142 -0.02684 -2.50628 2.53309 0.05365 2.50651 0.02668 -0.05465 -2.53447 -0.58748 2.55352 0.57904 -2.56314 3.13808 -0.00410 -2.58022 0.00057 0.00242 2.58321 -3.13844 0.00171 0.00308 -3.13996 -0.00134 3.14024 3.14033 -0.00128 -3.14032 0.00217 0.00119 -3.13950 3.14010 -0.00105 -0.00006 -3.14120 -0.00087 3.14155 3.13931 -0.00145 0.00010 -3.14151 -3.14148 0.00010 0.00044 -3.14111 -3.14116 0.00047 -0.00041 -3.14157 3.14034 -0.00082 -0.00025 -3.14153 3.14046 -0.00082 0.00079 -3.14123 -3.14079 0.00037 0.00053 -3.14147 -3.14110 0.00009 -0.00064 3.14136 3.14065 -0.00054 -0.00006 -0.00005 -0.00007 -0.00001 0.00001 -0.00015 -0.00002 -0.00001 0.00003 -0.00009 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00003 0.00002 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00008 0.00008 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00003 -0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 -0.00010 0.00003 0.00007 -0.00049 -0.00004 0.00004 0.00003 0.00013 0.00001 0.00000 0.00003 -0.00004 -0.00004 0.00007 -0.00006 -0.00015 0.00007 -0.00004 -0.00004 0.00002 -0.00008 0.00001 0.00004 0.00000 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00006 0.00000 -0.00001 0.00007 0.00004 -0.00011 0.00003 0.00022 0.00027 0.00012 -0.00012 -0.00034 0.00011 0.00013 -0.00002 0.00001 -0.00014 -0.00009 0.00028 -0.00012 0.00033 -0.00016 0.00005 -0.00003 0.00002 -0.00002 0.00002 0.00000 0.00005 0.00001 -0.00006 -0.00001 -0.00002 0.00002 0.00001 -0.00011 0.00011 0.00000 -0.00009 0.00009 0.00000 0.00006 -0.00006 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00001 -0.00006 0.00005 -0.00001 -0.00004 0.00005 0.00019 0.00008 -0.00044 -0.00057 -0.00033 -0.00046 0.00013 0.00035 0.00015 0.00008 0.00028 0.00021 -0.00009 -0.00006 0.00062 0.00065 0.00123 0.00136 0.00153 0.00165 0.00089 0.00102 0.00001 0.00006 -0.00032 -0.00028 -0.00008 -0.00003 -0.00005 0.00000 0.00006 0.00003 0.00002 0.00000 -0.00004 -0.00006 -0.00001 -0.00002 0.00014 -0.00008 0.00009 -0.00013 -0.00002 0.00002 0.00002 0.00006 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00006 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00004 0.00000 -0.00005 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00013 -0.00012 -0.00013 -0.00004 -0.00003 -0.00066 0.00000 -0.00002 0.00009 -0.00037 -0.00003 0.00003 0.00000 -0.00005 0.00001 0.00003 0.00001 0.00012 0.00003 -0.00004 0.00001 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-0.00005 -0.00028 -0.00028 -0.00151 0.00013 -0.00043 0.00042 -0.00014 -0.00004 -0.00061 0.00106 0.00049 0.00191 0.00214 0.00226 0.00249 0.00128 0.00151 -0.00051 -0.00089 -0.00183 -0.00220 0.00011 -0.00015 -0.00003 -0.00028 -0.00002 0.00007 0.00011 0.00019 -0.00002 -0.00008 -0.00015 -0.00021 -0.00032 0.00088 -0.00007 0.00113 0.00024 0.00011 0.00000 -0.00014 0.00009 0.00006 0.00000 -0.00002 -0.00009 -0.00006 -0.00001 0.00003 -0.00018 -0.00005 -0.00004 0.00009 0.00001 0.00002 0.00007 0.00007 0.00001 -0.00012 0.00003 -0.00010 -0.00005 0.00001 -0.00009 -0.00002 0.00009 0.00003 0.00009 0.00002 2.37994 2.60634 2.66743 1.95151 2.49341 2.92524 2.92501 2.83781 2.07107 2.87373 2.06597 2.06613 2.06610 2.06590 2.74542 2.74657 2.71495 2.77746 2.66606 2.70609 2.71199 2.09133 2.68358 2.06824 2.64055 2.06841 2.64239 2.07198 2.63516 2.07228 2.06944 2.70163 2.07057 2.06971 2.11331 2.10393 2.06594 2.04881 2.04057 2.04159 2.04057 2.04150 2.04741 2.01544 2.04605 2.04483 2.07872 2.02254 2.04661 2.01546 2.07907 2.04427 2.02231 2.15569 2.15331 1.97418 2.06877 2.16044 2.05397 2.11718 2.08523 2.08077 2.09093 2.08701 2.10525 2.10417 2.11203 2.06699 2.11865 2.05994 2.10459 2.11951 2.09954 2.06413 2.10413 2.07429 2.10477 2.11390 2.06749 2.10180 2.09867 2.08497 2.09954 2.10454 2.09146 2.08719 2.08744 2.10351 2.09224 3.14066 0.00063 0.00037 -3.14086 3.14042 -0.00080 -3.14000 -0.00010 -0.02672 -2.50671 2.53351 0.05351 2.50647 0.02608 -0.05359 -2.53398 -0.58557 2.55566 0.58130 -2.56066 3.13936 -0.00259 -2.58073 -0.00032 0.00059 2.58100 -3.13833 0.00157 0.00305 -3.14024 -0.00136 3.14031 3.14044 -0.00109 -3.14034 0.00209 0.00104 -3.13971 3.13978 -0.00017 -0.00013 -3.14007 -0.00062 -3.14152 3.13931 -0.00159 0.00019 -3.14145 -3.14148 0.00007 0.00035 -3.14117 -3.14117 0.00049 -0.00058 3.14157 3.14030 -0.00073 -0.00024 -3.14152 3.14053 -0.00075 0.00080 -3.14136 -3.14075 0.00028 0.00048 -3.14145 -3.14119 0.00006 -0.00054 3.14139 3.14074 -0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000023 0.004071 0.000951 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.449388e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 4 4 4 4 5 5 5 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 17 17 18 7 3 7 24 11 5 6 7 19 6 20 21 22 23 9 10 13 11 12 14 15 25 16 26 17 27 16 28 18 29 30 18 31 32 1.2595 1.3793 1.4117 1.0327 1.3194 1.5486 1.5479 1.5017 1.0959 1.5208 1.0933 1.0933 1.0933 1.0933 1.4528 1.4534 1.4367 1.4698 1.4108 1.432 1.4351 1.1067 1.4201 1.0945 1.3973 1.0945 1.3983 1.0964 1.3945 1.0966 1.0951 1.4297 1.0957 1.0952 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 3 3 7 2 5 5 6 6 7 4 4 6 6 20 4 4 5 5 22 1 1 2 9 9 10 8 8 11 8 8 14 3 3 9 9 9 16 8 8 17 10 10 16 10 10 18 12 12 14 13 13 18 15 15 17 2 2 2 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 24 24 11 7 19 7 19 19 20 21 20 21 21 22 23 22 23 23 2 4 4 10 13 13 11 12 12 14 15 15 9 25 25 16 26 26 17 27 27 16 28 28 18 29 29 14 30 30 18 31 31 17 32 32 121.098 120.5392 118.3628 117.3787 116.8959 116.9479 116.9051 116.9799 117.3389 115.4779 117.1837 117.1658 119.1162 115.9007 117.2903 115.4157 119.1418 117.1097 115.8785 123.5143 123.3939 113.0918 118.5295 123.7859 117.6846 121.3087 119.4762 119.2151 119.8045 119.58 120.6156 120.557 121.0185 118.4245 121.391 118.0334 120.5756 121.4364 120.2954 118.2683 120.5559 118.8434 120.6007 121.1153 118.455 120.4297 120.2429 119.4523 120.3048 120.5835 119.837 119.5794 119.6002 120.529 119.8708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 24 3 3 24 24 2 2 7 7 19 19 7 7 19 19 5 5 6 6 19 19 20 20 21 21 10 10 13 13 9 9 13 13 9 9 10 10 8 8 12 12 8 8 11 11 8 8 15 15 8 8 14 14 9 9 26 26 8 8 27 27 10 10 28 28 10 10 29 29 13 13 31 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 3 3 7 7 7 7 11 11 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 11 11 1 4 1 4 9 25 20 21 20 21 22 23 22 23 1 2 1 2 1 2 22 23 22 23 11 12 11 12 14 15 14 15 17 27 17 27 3 25 3 25 16 26 16 26 16 28 16 28 18 29 18 29 14 30 14 30 18 31 18 31 12 30 12 30 17 32 17 32 15 32 15 179.9725 0.0297 -0.0078 -179.974 179.9362 -0.03 -179.8925 0.0812 -1.538 -143.5992 145.1352 3.074 143.6123 1.5288 -3.131 -145.2144 -33.6602 146.306 33.1765 -146.8573 179.7987 -0.235 -147.8357 0.0327 0.1385 148.0068 -179.8192 0.098 0.1762 -179.9066 -0.0768 179.9225 179.9275 -0.0732 -179.9272 0.1243 0.0683 -179.8803 179.9142 -0.0601 -0.0032 -179.9776 -0.0496 -180.0023 179.8694 -0.0833 0.0057 -179.9952 -179.9936 0.0056 0.0254 -179.9724 -179.9754 0.0268 -0.0232 180.0013 179.9282 -0.0472 -0.0142 -179.9965 179.9353 -0.047 0.0453 -179.9795 -179.9538 0.0214 0.0302 -179.9928 -179.972 0.0049 -0.0364 179.9865 179.9459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.17329999999987 AuxInfo=1/0/N:18,17,16,15,14,12,13,5,6,11,10,4,9,8,7,3,2,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;;s8;s8;s3s9;s9;s8;s10;s10;s12s14;s13;s15s17;s4;s5;s5;s6;s6;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327887 0.000000 2.762021 1.368056 0.000000 2.414113 2.418526 3.697906 0.000000 3.488892 3.216476 4.494499 1.521638 0.000000 3.032274 3.741477 4.923187 1.521563 1.510058 0.000000 1.204256 1.432388 2.407122 1.506658 2.621349 2.598712 0.000000 6.393357 4.827111 3.701480 7.241942 7.805944 8.520837 6.091587 0.000000 4.998051 3.664121 2.400981 6.068909 6.742423 7.302666 4.806067 1.443505 0.000000 7.416734 6.095333 4.864930 8.511499 9.113913 9.751264 7.270731 1.420165 2.464758 0.000000 4.067204 2.308420 1.306865 4.724374 5.361256 6.017919 3.604823 2.518709 1.476621 3.811719 0.000000 4.878883 4.193240 2.825358 6.447543 7.237775 7.553238 5.024087 2.443313 1.381473 2.812777 2.488905 0.000000 7.009624 5.082799 4.249211 7.399962 7.813264 8.727464 6.474645 1.431758 2.525615 2.448595 2.942832 3.770227 0.000000 7.302446 6.411113 5.070119 8.763389 9.468127 9.913723 7.390851 2.467017 2.827092 1.431050 4.303713 2.424230 3.763155 0.000000 8.772245 7.291378 6.140935 9.705711 10.232807 10.976598 8.542533 2.464271 3.776911 1.432141 4.982979 4.244914 2.805095 2.487684 0.000000 6.171632 5.614950 4.246992 7.854779 8.639057 8.926841 6.412847 2.828991 2.439493 2.430430 3.799491 1.421771 4.259861 1.371348 3.738382 0.000000 8.381747 6.428327 5.621346 8.707421 9.058026 10.036585 7.831698 2.441852 3.775060 2.815185 4.315038 4.884954 1.372208 4.246234 2.422494 5.077290 0.000000 9.187547 7.431358 6.450092 9.791624 10.210147 11.102666 8.782540 2.831832 4.274831 2.436285 5.181668 5.081027 2.426643 3.741531 1.371730 4.866443 1.424637 0.000000 3.075914 2.806370 4.078817 1.098775 2.270134 2.261638 2.174674 7.463840 6.360111 8.756866 4.993326 6.816176 7.531756 9.074092 9.904640 8.219083 8.802756 9.926027 0.000000 3.618576 3.198348 4.307142 2.266417 1.089919 2.255048 2.832426 7.422385 6.400672 8.697422 5.088846 6.901457 7.442112 9.055577 9.794860 8.263973 8.664353 9.782151 3.163498 0.000000 4.490161 3.913358 5.239311 2.260528 1.088799 2.260050 3.527809 8.341673 7.393719 9.700631 5.956626 8.025696 8.175407 10.177122 10.734847 9.435719 9.348868 10.583187 2.586531 1.791564 0.000000 3.874758 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0.92895 0.79148 -0.15517 -0.12029 0.20805 1.17432 0.81381 0.75663 0.42660 0.92323 0.92286 0.77700 -0.26472 -0.12214 0.19102 1.17431 0.81406 0.75984 0.52175 0.88876 0.92809 0.80022 0.03409 0.23301 0.24042 1.17435 0.81399 0.75264 0.57237 0.95157 0.92482 0.74887 0.14989 0.09126 0.21103 1.17433 0.81397 0.75162 0.52244 0.94522 0.91536 0.77537 0.13753 0.06825 0.24793 1.17435 0.81399 0.75518 0.53039 0.95042 0.91473 0.76375 0.19788 0.09585 0.24117 1.17436 0.81398 0.75445 0.53416 0.92824 0.93532 0.76442 0.13673 0.13675 0.24328 1.17437 0.81409 0.75365 0.52086 0.92420 0.94284 0.75988 -0.05609 0.16208 0.24078 1.17437 0.81410 0.75345 0.52721 0.92115 0.93963 0.76328 -0.01747 0.15790 0.23853 1.17437 0.81412 0.75410 0.52172 0.93152 0.92934 0.76502 0.11235 0.01065 0.23377 0.51103 0.22075 0.51353 0.24620 0.51537 0.24125 0.51526 0.24393 0.51005 0.23579 0.49478 0.21704 0.51803 0.28695 0.51090 0.20509 0.52248 0.27290 0.51912 0.23832 0.51919 0.23915 0.51852 0.24743 0.51940 0.24949 0.51926 0.24791 0.4129 4.4718 0.6932 4.5441 -88.5790 -97.9789 -107.9708 -15.5123 -3.7404 3.9415 9.5972 0.1973 -9.7945 -15.5123 -3.7404 3.9415 25.1201 -10.0770 -9.9208 37.9809 45.9641 6.7604 -19.4518 -7.0645 -2.9314 0.8247 -7525.1564 -1158.6650 -192.6385 -167.9891 -112.2237 -30.4566 -33.5556 5.7799 -75.0918 -1558.6983 -1474.9145 -258.3754 45.9405 3.5190 -5.9095 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 0 224.17329999999987 AuxInfo=1/0/N:18,17,16,15,14,12,13,5,6,11,10,4,9,8,7,3,2,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;;s8;s8;s3s9;s9;s8;s10;s10;s12s14;s13;s15s17;s4;s5;s5;s6;s6;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354234 0.000000 2.822545 1.379334 0.000000 2.433787 2.431202 3.731894 0.000000 2.996512 3.764678 4.954137 1.548582 0.000000 2.994038 3.766639 4.956024 1.547871 1.520834 0.000000 1.259469 1.411661 2.430386 1.501697 2.599456 2.598976 0.000000 6.523288 4.852937 3.746534 7.271341 8.571119 8.575499 6.140512 0.000000 5.121328 3.673947 2.423435 6.100961 7.347239 7.350601 4.853502 1.452831 0.000000 7.572557 6.143619 4.921418 8.574808 9.829091 9.834108 7.351376 1.453366 2.497987 0.000000 4.136409 2.305938 1.319436 4.730080 6.038465 6.041517 3.610943 2.547598 1.469787 3.858330 0.000000 5.014804 4.209871 2.830760 6.512695 7.614723 7.617454 5.099396 2.473468 1.410767 2.841578 2.484888 0.000000 7.151027 5.142157 4.335100 7.436367 8.796570 8.801058 6.532595 1.436714 2.548789 2.473191 3.016180 3.813912 0.000000 7.457696 6.446214 5.103193 8.834918 9.989530 9.994088 7.477355 2.496398 2.859241 1.432047 4.328373 2.443823 3.787937 0.000000 8.930321 7.348861 6.209007 9.767062 11.057777 11.063627 8.622877 2.496226 3.811579 1.435140 5.043100 4.276718 2.829412 2.490723 0.000000 6.306814 5.630005 4.250890 7.920378 8.987141 8.990563 6.489101 2.865848 2.468643 2.458020 3.801342 1.420141 4.301013 1.398272 3.769381 0.000000 8.548317 6.516025 5.731900 8.767287 10.131867 10.137232 7.914316 2.471975 3.820931 2.842300 4.413279 4.944366 1.397303 4.274340 2.440891 5.130977 0.000000 9.360702 7.513632 6.550331 9.859174 11.199417 11.205465 8.872628 2.874035 4.325985 2.464240 5.271452 5.138725 2.455450 3.769649 1.394459 4.922043 1.429670 0.000000 3.373572 2.579223 3.958476 1.095898 2.266555 2.266286 2.228829 7.167675 6.154483 8.547757 4.704600 6.788464 7.119719 8.981927 9.635799 8.208495 8.383314 9.573401 0.000000 2.686587 3.989325 4.973278 2.247201 1.093275 2.241974 2.721269 8.634658 7.336179 9.801979 6.150216 7.421810 9.013566 9.822737 11.087596 8.735251 10.374234 11.348351 3.136622 0.000000 4.036194 4.481029 5.734134 2.267259 1.093333 2.264171 3.503558 9.207537 8.064838 10.510556 6.708227 8.441319 9.304158 10.762686 11.680547 9.824368 10.592195 11.725000 2.545245 1.853344 0.000000 4.033444 4.485358 5.738257 2.267837 2.264443 1.093314 3.504003 9.216117 8.071519 10.520069 6.714500 8.446660 9.313258 10.771164 11.691620 9.830780 10.602874 11.736665 2.546900 3.153613 2.585247 0.000000 2.680946 3.991682 4.975619 2.245822 2.241326 1.093274 2.719633 8.641199 7.341036 9.809621 6.154495 7.425653 9.020254 9.829660 11.096609 8.740284 10.382379 11.357654 3.136004 2.518187 3.153389 1.853102 0.000000 3.253424 1.032700 2.101576 2.535662 3.955437 3.958869 2.108161 4.944951 3.994960 6.336625 2.526654 4.805944 4.937476 6.849827 7.410797 6.206208 6.244769 7.381668 2.225069 4.402880 4.468560 4.475621 4.407445 0.000000 4.737516 2.539133 2.114380 4.776762 6.154655 6.158257 3.949910 2.764554 2.221161 4.207827 1.106689 3.474222 2.660049 4.972184 5.167346 4.684639 4.000941 5.096278 4.495201 6.433337 6.685660 6.693162 6.438468 2.286585 0.000000 4.124196 3.775650 2.456795 5.886465 6.878917 6.880518 4.409922 3.456359 2.153946 3.936023 2.661458 1.094471 4.696464 3.436872 5.371163 2.189963 5.917418 6.206851 6.316268 6.597057 7.768334 7.771679 6.598975 4.555879 3.761226 0.000000 6.698319 4.515256 3.969388 6.669486 8.049444 8.052910 5.926869 2.201989 2.809058 3.475563 2.699737 4.206459 1.094548 4.689540 3.923419 4.975038 2.144565 3.435559 6.244346 8.364358 8.487068 8.494654 8.369371 4.135392 1.979618 4.909581 0.000000 8.441716 7.527433 6.174731 9.903272 11.033025 11.037958 8.525301 3.483641 3.955675 2.183550 5.424791 3.442309 4.654995 1.096444 2.705849 2.172150 4.896327 4.096332 10.071525 10.827109 11.818591 11.827658 10.834677 7.945613 6.052972 4.350061 5.630973 0.000000 9.746541 8.300638 7.100825 10.729524 11.993178 11.999357 9.529651 3.481428 4.678025 2.182176 6.000391 4.894439 3.925970 2.700308 1.096607 4.093922 3.441617 2.167038 10.648954 11.968114 12.646483 12.658031 11.977699 8.425570 6.210580 5.972667 5.020025 2.450804 0.000000 6.545237 6.243531 4.880940 8.401787 9.359889 9.362816 6.922453 3.960855 3.451222 3.452955 4.662855 2.178402 5.396110 2.167891 4.655983 1.095103 6.199434 5.894942 8.808643 9.001273 10.248559 10.253978 9.005485 6.932789 5.626832 2.515358 6.055099 2.509007 4.794439 0.000000 9.140090 6.975939 6.368409 9.086731 10.460261 10.465557 8.387590 3.461491 4.708151 3.937994 5.060318 5.924697 2.162524 5.370026 3.429415 6.202886 1.095705 2.188851 8.580257 10.793872 10.830457 10.841226 10.801903 6.552823 4.439985 6.848153 2.460871 5.973372 4.343276 7.278836 0.000000 10.445318 8.559726 7.630271 10.877887 12.225112 12.231630 9.931221 3.969202 5.421230 3.459360 6.341507 6.206870 3.442246 4.655619 2.166959 5.895236 2.191629 1.095246 10.545303 12.397652 12.718180 12.730724 12.407737 8.377511 6.102213 7.282936 4.328052 4.796134 2.506227 6.816818 2.516027 0.000000 1.1779189 0.1516470 0.1358270 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= 200 201 201 202 202 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7819 LenP2D= 25409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.20D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.331645306287 -763.225720461204 0.105924845082 -763.561266242894 -0.335545781690 -763.611392298806 -0.050126055912 -763.645056107197 -0.033663808391 -763.649075233423 -0.004019126226 -763.649605799542 -0.000530566118 -763.649646799278 -0.000040999736 -763.649657859153 -0.000011059875 -763.649465122713 0.000192736441 -763.649464736833 0.000000385879 -763.649465434712 -0.000000697879 -763.649465519422 -0.000000084710 -763.649465550180 -0.000000030758 -763.649465552586 -0.000000002406 -763.649465552737 -0.000000000151 -763.649465552772 -0.000000000035 -763.649465552770 0.000000000003 -763.649465553 18 7.605962240097e+02 -4.061242578489e+03 1.395053633780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62451806e-01 1.75935859e+00 2.72735841e-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 32 8 7 7 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 1 1 1 -0.002445540 -0.071250807 -0.016550495 -0.007159413 -0.009162503 -0.001641860 -0.001942115 -0.002098633 0.000327637 0.001019376 -0.005853135 0.008504100 0.001530074 0.018626701 -0.008281531 -0.011113969 -0.010919866 0.000418876 0.009998881 0.071742880 0.015814546 -0.010549626 0.006642757 0.001864749 -0.008406714 0.020999407 0.004173799 0.015608821 -0.008960414 -0.002508481 0.014601524 -0.005438963 -0.001798424 -0.001945475 -0.022759996 -0.003976164 -0.016007945 -0.006637842 -0.000207718 0.015957669 0.009438052 0.000741719 -0.001116079 -0.015317406 -0.002651472 -0.017192040 -0.009911846 -0.000779532 0.012632622 0.009958401 0.001032307 0.003941943 0.015706579 0.002553135 -0.002478778 0.002637469 -0.002054244 0.002846323 -0.004495093 -0.003286963 -0.003690325 0.002548085 0.004385439 -0.001786108 0.004593600 0.003993135 0.005686823 -0.000676264 -0.001559742 -0.002133969 0.004033094 0.000526062 -0.009426192 0.000737534 0.000753214 -0.001333857 0.003506569 0.000706334 0.001917047 0.004584384 0.000643170 0.004450575 -0.002300774 -0.000656377 0.004054630 -0.002495681 -0.000682603 0.000770872 -0.003709842 -0.000699149 -0.000870248 0.004699425 0.000891470 0.004581213 0.001534127 0.000005059 0.071742880 0.012834333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -763.665312394762 -763.665345725557 -0.000033330795 -763.665343748590 0.000001976967 -763.665346047615 -0.000002299025 -763.665346099204 -0.000000051589 -763.665346106640 -0.000000007435 -763.665346108019 -0.000000001379 -763.665346108133 -0.000000000114 -763.665346108167 -0.000000000035 -763.665346108 9 7.598757203034e+02 -4.034262846303e+03 1.381988338774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 V V V V V V V V V V 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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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13253 0.85917 0.97788 0.84623 1.30779 1.04203 1.02483 0.45115 0.22604 0.36164 1.15924 0.83102 0.83611 0.73135 0.93796 0.97889 1.16269 0.12513 0.19234 0.45079 1.15988 0.83010 0.90014 0.77948 0.86902 1.10931 0.88728 -0.06423 0.21839 0.25631 1.17422 0.81425 0.73363 0.56641 0.83326 0.91213 0.91688 0.04865 0.17882 0.17326 1.17427 0.81439 0.73897 0.59078 0.85131 0.94962 0.86645 0.14389 0.23119 0.10444 1.17426 0.81439 0.73897 0.59070 0.84798 0.94643 0.87334 0.13981 0.22287 0.11624 1.17456 0.81418 0.79738 0.18379 0.86398 0.86755 0.74889 0.06111 0.05010 0.13869 1.17435 0.81376 0.75026 0.49717 0.91083 0.90347 0.78601 -0.15416 -0.08926 0.18649 1.17434 0.81386 0.75347 0.44023 0.89643 0.91118 0.79953 -0.16766 -0.09728 0.19034 1.17436 0.81383 0.75580 0.44313 0.91465 0.90789 0.78316 -0.26197 -0.11696 0.17731 1.17434 0.81406 0.76129 0.52703 0.88753 0.91545 0.80353 0.02805 0.22699 0.24071 1.17438 0.81400 0.75401 0.57861 0.95607 0.90074 0.75286 0.14760 0.09942 0.20800 1.17436 0.81400 0.75068 0.54407 0.93668 0.90165 0.77990 0.14486 0.08548 0.23779 1.17439 0.81401 0.75454 0.55430 0.94218 0.90093 0.76624 0.19621 0.10335 0.23323 1.17439 0.81401 0.75353 0.55425 0.92311 0.91727 0.77065 0.12590 0.15089 0.23846 1.17440 0.81412 0.75319 0.53321 0.91666 0.92668 0.76847 -0.04771 0.16213 0.23825 1.17441 0.81412 0.75417 0.53367 0.91314 0.92160 0.76919 -0.02120 0.15876 0.23789 1.17440 0.81415 0.75398 0.53317 0.92974 0.90760 0.77071 0.11259 0.02603 0.22505 0.51606 0.26027 0.50855 0.22195 0.51331 0.24367 0.51331 0.24371 0.50852 0.22184 0.49458 0.22992 0.51686 0.28875 0.51056 0.20178 0.51947 0.26978 0.51561 0.24437 0.51586 0.24552 0.51559 0.25216 0.51616 0.25665 0.51587 0.25368 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 32 O N N 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 H H H -0.229296 -0.405514 0.054314 -0.351505 -0.465304 -0.464986 0.299760 0.221078 0.285553 0.408789 -0.378975 -0.385687 -0.369489 -0.439378 -0.422442 -0.239377 -0.255756 -0.247426 0.223675 0.269496 0.243013 0.242987 0.269643 0.275507 0.194391 0.287659 0.210753 0.240021 0.238615 0.232242 0.227186 0.230453 0.00000 3.91739637e-01 1.74742588e+00 5.62129789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9957 4.4415 1.4288 4.7707 -88.8892 -95.3561 -109.3546 -16.4870 -4.6087 4.0984 8.9774 2.5106 -11.4880 -16.4870 -4.6087 4.0984 36.1525 -22.7438 2.3223 22.0266 49.0495 21.7695 -14.8166 -10.6106 6.0253 16.3412 -8086.0428 -1032.8996 -293.9704 -224.6050 -181.3577 12.5707 -97.1085 -125.2531 -161.0642 -1557.0215 -1569.0866 -237.3309 -8.2455 -46.4860 12.2534 0 -763.6653461 8.192E-9 4.995E-5 6.6744883,1.8665339,-8.5410222,-12.257663,-3.4264535,3.0470842 C01 [X(C15H14N2O1)] 0.3917396 1.7474259 0.5621298 @ -0.000021413 0.000053821 0.000023708 -0.000018182 -0.000048874 0.000036575 -0.000067149 0.000042073 -0.000044945 -0.000232934 -0.000107979 -0.000142425 0.000168812 0.000051301 0.000190623 0.000068633 -0.000073970 -0.000073507 0.000131656 0.000049271 0.000005795 -0.000030008 0.000009580 0.000010742 0.000002526 0.000005488 0.000020249 0.000042343 -0.000037944 -0.000024343 0.000010508 -0.000001250 0.000056400 0.000035730 -0.000047187 -0.000036562 0.000010695 -0.000013646 -0.000005717 0.000009607 0.000040463 0.000010039 -0.000014793 0.000001808 0.000000973 -0.000049417 0.000014991 0.000014144 0.000022303 0.000006587 -0.000001031 -0.000021479 0.000012373 0.000003032 0.000027808 0.000019447 0.000017398 0.000005640 0.000004555 0.000013995 -0.000049001 -0.000029336 -0.000008514 0.000022142 0.000039428 -0.000016771 -0.000059495 0.000014315 0.000006545 0.000009142 -0.000012676 -0.000000284 -0.000003660 0.000005199 -0.000039098 -0.000002326 0.000012524 0.000004954 -0.000006014 0.000000904 -0.000003678 -0.000007822 -0.000009676 -0.000005366 0.000002983 0.000010478 -0.000000644 0.000021047 0.000001687 -0.000003894 -0.000012310 -0.000003387 -0.000002792 0.000004428 -0.000010370 -0.000005601 224.17329999999987 AuxInfo=1/0/N:18,17,16,15,14,12,13,5,6,11,10,4,9,8,7,3,2,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;;s8;s8;s3s9;s9;s8;s10;s10;s12s14;s13;s15s17;s4;s5;s5;s6;s6;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000251899 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:18,17,16,15,14,12,13,5,6,11,10,4,9,8,7,3,2,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;;s8;s8;s3s9;s9;s8;s10;s10;s12s14;s13;s15s17;s4;s5;s5;s6;s6;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26021.inp" -scrdir="/scratch/" chk=000251899-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 000251899 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 16 14 14 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 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 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 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| 0.000210 0.000059 0.017314 0.006198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.303231e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1128.7334330708 208 488 208 63 63 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 32 32 32 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 0 224.17329999999987 AuxInfo=1/0/N:18,17,16,15,14,12,13,5,6,11,10,4,9,8,7,3,2,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;;s8;s8;s3s9;s9;s8;s10;s10;s12s14;s13;s15s17;s4;s5;s5;s6;s6;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.354234 0.000000 2.822545 1.379334 0.000000 2.433786 2.431202 3.731894 0.000000 2.996512 3.764678 4.954137 1.548581 0.000000 2.994038 3.766639 4.956025 1.547870 1.520834 0.000000 1.259469 1.411662 2.430386 1.501697 2.599457 2.598976 0.000000 6.523289 4.852937 3.746535 7.271341 8.571120 8.575500 6.140513 0.000000 5.121328 3.673947 2.423435 6.100961 7.347239 7.350602 4.853502 1.452831 0.000000 7.572558 6.143620 4.921419 8.574808 9.829092 9.834109 7.351376 1.453366 2.497987 0.000000 4.136410 2.305938 1.319437 4.730081 6.038466 6.041518 3.610943 2.547598 1.469787 3.858331 0.000000 5.014804 4.209871 2.830760 6.512695 7.614723 7.617454 5.099395 2.473469 1.410767 2.841579 2.484889 0.000000 7.151027 5.142156 4.335099 7.436367 8.796570 8.801058 6.532595 1.436715 2.548789 2.473192 3.016180 3.813913 0.000000 7.457696 6.446215 5.103193 8.834918 9.989531 9.994088 7.477355 2.496398 2.859241 1.432047 4.328373 2.443823 3.787938 0.000000 8.930321 7.348861 6.209007 9.767062 11.057777 11.063627 8.622877 2.496226 3.811579 1.435140 5.043099 4.276718 2.829413 2.490722 0.000000 6.306815 5.630005 4.250890 7.920378 8.987141 8.990563 6.489101 2.865848 2.468644 2.458021 3.801342 1.420141 4.301013 1.398272 3.769381 0.000000 8.548317 6.516024 5.731899 8.767288 10.131867 10.137232 7.914316 2.471974 3.820931 2.842299 4.413279 4.944366 1.397303 4.274340 2.440890 5.130977 0.000000 9.360702 7.513632 6.550331 9.859174 11.199417 11.205464 8.872627 2.874035 4.325984 2.464239 5.271452 5.138725 2.455450 3.769649 1.394459 4.922043 1.429670 0.000000 3.373572 2.579223 3.958477 1.095899 2.266555 2.266286 2.228830 7.167675 6.154483 8.547757 4.704600 6.788465 7.119719 8.981928 9.635800 8.208496 8.383314 9.573401 0.000000 2.686586 3.989325 4.973278 2.247200 1.093275 2.241973 2.721270 8.634658 7.336179 9.801979 6.150216 7.421810 9.013566 9.822737 11.087596 8.735251 10.374234 11.348351 3.136622 0.000000 4.036194 4.481028 5.734134 2.267258 1.093333 2.264171 3.503558 9.207538 8.064838 10.510557 6.708227 8.441319 9.304157 10.762686 11.680547 9.824369 10.592195 11.725000 2.545245 1.853344 0.000000 4.033444 4.485358 5.738257 2.267837 2.264443 1.093314 3.504003 9.216118 8.071519 10.520069 6.714500 8.446660 9.313257 10.771165 11.691620 9.830780 10.602874 11.736664 2.546900 3.153612 2.585247 0.000000 2.680946 3.991682 4.975620 2.245822 2.241326 1.093274 2.719633 8.641200 7.341036 9.809621 6.154496 7.425653 9.020253 9.829660 11.096609 8.740284 10.382379 11.357653 3.136004 2.518187 3.153389 1.853101 0.000000 3.253424 1.032699 2.101576 2.535662 3.955438 3.958869 2.108161 4.944951 3.994959 6.336625 2.526654 4.805943 4.937475 6.849827 7.410796 6.206208 6.244769 7.381667 2.225070 4.402880 4.468561 4.475622 4.407446 0.000000 4.737516 2.539133 2.114381 4.776762 6.154655 6.158257 3.949910 2.764554 2.221161 4.207827 1.106689 3.474222 2.660048 4.972184 5.167345 4.684639 4.000940 5.096277 4.495201 6.433337 6.685661 6.693163 6.438468 2.286585 0.000000 4.124197 3.775650 2.456794 5.886464 6.878917 6.880518 4.409921 3.456360 2.153946 3.936024 2.661458 1.094471 4.696464 3.436872 5.371163 2.189963 5.917418 6.206850 6.316269 6.597057 7.768333 7.771679 6.598975 4.555878 3.761227 0.000000 6.698319 4.515256 3.969388 6.669487 8.049444 8.052911 5.926869 2.201990 2.809058 3.475563 2.699737 4.206459 1.094548 4.689540 3.923419 4.975039 2.144564 3.435558 6.244347 8.364358 8.487068 8.494654 8.369371 4.135392 1.979618 4.909581 0.000000 8.441717 7.527433 6.174731 9.903272 11.033025 11.037958 8.525301 3.483641 3.955675 2.183550 5.424791 3.442309 4.654996 1.096443 2.705848 2.172150 4.896326 4.096332 10.071525 10.827110 11.818591 11.827658 10.834678 7.945613 6.052972 4.350061 5.630973 0.000000 9.746541 8.300639 7.100825 10.729524 11.993179 11.999357 9.529651 3.481428 4.678025 2.182176 6.000391 4.894439 3.925971 2.700307 1.096607 4.093922 3.441617 2.167038 10.648954 11.968114 12.646483 12.658031 11.977699 8.425569 6.210580 5.972667 5.020025 2.450804 0.000000 6.545237 6.243532 4.880940 8.401787 9.359890 9.362816 6.922453 3.960855 3.451222 3.452955 4.662855 2.178402 5.396111 2.167891 4.655983 1.095103 6.199434 5.894942 8.808644 9.001273 10.248559 10.253978 9.005485 6.932789 5.626833 2.515358 6.055099 2.509007 4.794440 0.000000 9.140090 6.975939 6.368409 9.086731 10.460261 10.465557 8.387590 3.461491 4.708151 3.937993 5.060318 5.924697 2.162524 5.370026 3.429415 6.202886 1.095706 2.188851 8.580257 10.793872 10.830457 10.841226 10.801902 6.552823 4.439985 6.848153 2.460870 5.973372 4.343276 7.278836 0.000000 10.445319 8.559726 7.630271 10.877887 12.225113 12.231630 9.931221 3.969201 5.421230 3.459360 6.341507 6.206870 3.442247 4.655618 2.166960 5.895236 2.191629 1.095246 10.545303 12.397652 12.718180 12.730724 12.407737 8.377510 6.102212 7.282936 4.328052 4.796134 2.506226 6.816817 2.516027 0.000000 C15H14N2O 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 0 224.17329999999987 AuxInfo=1/0/N:18,17,16,15,14,12,13,5,6,11,10,4,9,8,7,3,2,1/E:(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.3,14.3,15.3,16.2,18.1/rA:32O1NN2CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;;s4;s4s5;s1s2s4;;s8;s8;s3s9;s9;s8;s10;s10;s12s14;s13;s15s17;s4;s5;s5;s6;s6;s2;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1779189 0.1516470 0.1358270 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= 9316 NPrTT= 48006 LenC2= 7819 LenP2D= 25409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 4.20D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 199 199 199 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -763.352628949261 -763.116210771687 0.236418177574 -763.567579355787 -0.451368584100 -763.645014682253 -0.077435326466 -763.658075844159 -0.013061161906 -763.664326866790 -0.006251022631 -763.665205742077 -0.000878875288 -763.665253803442 -0.000048061365 -763.665265404939 -0.000011601497 -763.665337045444 -0.000071640505 -763.665334847204 0.000002198240 -763.665337516282 -0.000002669078 -763.665337515067 0.000000001215 -763.665337541904 -0.000000026837 -763.665337545678 -0.000000003774 -763.665337545805 -0.000000000126 -763.665337545803 0.000000000002 -763.665337545816 -0.000000000013 -763.665337546 18 7.598757536668e+02 -4.034262856067e+03 1.381988331783e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811866. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.23D-15 1.01D-09 XBig12= 1.15D+03 2.73D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.23D-15 1.01D-09 XBig12= 3.48D+02 4.16D+00. 96 vectors produced by pass 2 Test12= 9.23D-15 1.01D-09 XBig12= 1.50D+00 9.95D-02. 96 vectors produced by pass 3 Test12= 9.23D-15 1.01D-09 XBig12= 5.03D-04 1.77D-03. 74 vectors produced by pass 4 Test12= 9.23D-15 1.01D-09 XBig12= 7.97D-08 3.47D-05. 12 vectors produced by pass 5 Test12= 9.23D-15 1.01D-09 XBig12= 1.51D-11 3.18D-07. 2 vectors produced by pass 6 Test12= 9.23D-15 1.01D-09 XBig12= 2.33D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 472 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.770 -7.391 198.838 0.162 0.048 84.523 651.524 -28.353 449.111 0.598 0.172 130.410 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1785.400S Thu Feb 8 11:41:43 2018 -18.73681 -14.06904 -14.04633 -10.00782 -9.94850 -9.92851 -9.92718 -9.92564 -9.92235 -9.91416 -9.91378 -9.91233 -9.91226 -9.91219 -9.91181 -9.91130 -9.90958 -9.90573 -0.96674 -0.92231 -0.80546 -0.79509 -0.78024 -0.74834 -0.71192 -0.67651 -0.66463 -0.62151 -0.57826 -0.56538 -0.55816 -0.54644 -0.54556 -0.51896 -0.48550 -0.47653 -0.46514 -0.45625 -0.44094 -0.42799 -0.40378 -0.39759 -0.39326 -0.38477 -0.37833 -0.37439 -0.35891 -0.35591 -0.34038 -0.33641 -0.33419 -0.32208 -0.30117 -0.29894 -0.29594 -0.27662 -0.27104 -0.25748 -0.23852 -0.22772 -0.22564 -0.20722 -0.18743 -0.09568 -0.05651 -0.04574 -0.01964 0.01134 0.03422 0.05049 0.07047 0.08691 0.09034 0.10104 0.10582 0.10788 0.11192 0.11802 0.12402 0.12763 0.12909 0.13610 0.14664 0.17254 0.18227 0.19056 0.19466 0.20210 0.21888 0.21917 0.21936 0.22558 0.23497 0.23973 0.24297 0.25238 0.25927 0.27260 0.27496 0.27637 0.27925 0.28384 0.28391 0.29513 0.30850 0.31403 0.32138 0.33016 0.33359 0.33704 0.34510 0.34844 0.35383 0.36521 0.36824 0.37359 0.37927 0.38053 0.38421 0.38906 0.39421 0.39731 0.40247 0.40741 0.41492 0.41764 0.42539 0.42891 0.43156 0.44402 0.45010 0.45520 0.46461 0.48084 0.49518 0.49702 0.52381 0.55547 0.55628 0.56677 0.58379 0.59725 0.60662 0.61249 0.62347 0.63186 0.63535 0.64300 0.65925 0.71436 0.72422 0.74428 0.76029 0.77830 0.78111 0.81571 0.83624 0.84995 0.87943 0.90859 0.91213 0.92996 0.94496 0.95122 0.95609 0.96925 0.98735 0.98902 1.00866 1.02693 1.05414 1.07134 1.11317 1.11840 1.12249 1.13781 1.15560 1.18620 1.19905 1.22449 1.23036 1.25141 1.27105 1.30598 1.34079 1.36981 1.46328 1.48114 1.53742 1.69262 22.25872 22.35221 22.47153 22.52612 22.54923 22.56484 22.59799 22.60087 22.61549 22.62326 22.66517 22.69172 22.73118 22.76044 22.78866 31.43120 31.53744 41.55393 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 32 O N N 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 H H H -0.229293 -0.405468 0.054329 -0.351493 -0.465296 -0.465006 0.299694 0.221115 0.285499 0.408740 -0.378945 -0.385730 -0.369454 -0.439356 -0.422417 -0.239389 -0.255779 -0.247409 0.223690 0.269496 0.243006 0.243001 0.269639 0.275500 0.194387 0.287659 0.210742 0.240019 0.238610 0.232253 0.227197 0.230459 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 N N C C C C C C C C C C C C C C C -0.229293 -0.129968 0.054329 -0.127802 0.047206 0.047634 0.299694 0.221115 0.285499 0.408740 -0.184558 -0.098071 -0.158712 -0.199337 -0.183807 -0.007136 -0.028582 -0.016950 0.00000 3.92839289e-01 -1.83526221e+00 3.72354763e-03 3.62769855e+02 -7.39063518e+00 1.98837964e+02 1.61564863e-01 4.80059562e-02 8.45226293e+01 -10.6383 -1.5826 -0.0007 0.0002 0.0004 2.6455 23.6733 34.1574 47.7448 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6219 34.1274 47.7265 60.6534 111.9526 154.3591 164.5805 182.9986 194.6641 206.3178 260.0887 267.1717 332.6302 360.0061 423.9968 426.9766 462.8735 474.3521 505.5592 532.6761 554.0718 617.0472 639.2435 650.8029 660.1099 700.4667 744.2293 759.4813 786.3158 787.6288 788.6867 802.8699 816.4028 847.7795 878.2057 881.7959 882.2977 922.4018 943.7200 955.0683 963.0746 990.5466 1002.6188 1013.0161 1035.3183 1047.9471 1066.7863 1077.5411 1086.9147 1087.2543 1092.3241 1150.8204 1160.4932 1177.2224 1177.2399 1191.2302 1208.8987 1237.5927 1255.8675 1274.7932 1341.8179 1370.3146 1384.0851 1405.2109 1413.3579 1425.0131 1442.1524 1447.8877 1454.9729 1499.3382 1520.8050 1562.4310 1587.3399 1592.4155 1630.5892 1637.1708 2993.4129 3102.6563 3106.6500 3118.5316 3123.1923 3126.7165 3132.1340 3147.9822 3148.7856 3164.2877 3166.3222 3208.8301 3226.9185 3363.0174 3.4431 5.2930 5.0984 3.8328 3.6533 5.3343 4.0609 3.7719 6.1828 3.2759 4.8084 3.0584 4.0689 6.0394 5.3393 2.9875 6.3600 3.2681 6.5424 6.8311 2.8640 1.2403 6.2809 3.1951 2.9359 5.1289 1.3283 4.6265 4.6947 1.1670 1.8822 2.0594 1.4253 3.8685 4.5352 1.9190 1.9939 1.5454 1.4033 4.4301 1.4132 1.3453 1.3884 4.2949 2.3678 1.3498 3.2946 1.1000 1.3557 1.4850 2.0030 1.5783 2.0138 1.3622 1.0957 1.2737 2.2368 1.8798 1.6622 1.9201 1.5739 1.9598 2.2038 2.5773 5.7465 1.0871 2.4840 1.3730 2.2810 1.9699 3.7763 4.9514 7.0883 5.4667 6.4217 6.8807 1.0855 1.0503 1.0647 1.0877 1.0856 1.0872 1.0880 1.0928 1.0938 1.1003 1.0980 1.1181 1.1162 1.0750 0.0011 0.0036 0.0068 0.0083 0.0270 0.0749 0.0648 0.0744 0.1380 0.0822 0.1916 0.1286 0.2652 0.4612 0.5655 0.3209 0.8029 0.4333 0.9852 1.1420 0.5180 0.2782 1.5122 0.7973 0.7537 1.4827 0.4335 1.5723 1.7102 0.4266 0.6898 0.7821 0.5597 1.6382 2.0608 0.8791 0.9145 0.7747 0.7364 2.3808 0.7723 0.7777 0.8223 2.5968 1.4954 0.8733 2.2091 0.7525 0.9436 1.0343 1.4081 1.2316 1.5979 1.1123 0.8947 1.0649 1.9260 1.6963 1.5446 1.8385 1.6696 2.1682 2.4875 2.9985 6.7633 1.3006 3.0439 1.6958 2.8450 2.6092 5.1459 7.1217 10.5228 8.1675 10.0598 10.8661 5.7310 5.9571 6.0541 6.2325 6.2389 6.2626 6.2886 6.3806 6.3897 6.4913 6.4859 6.7831 6.8481 7.1632 4.2680 5.3167 2.8943 0.6022 1.5189 0.3463 0.3528 5.2268 1.6005 18.2573 18.5872 1.0916 0.9126 5.8440 0.1459 8.8513 0.5504 1.5829 0.4220 0.9479 12.5683 63.5545 16.7027 0.7147 6.0450 2.3113 9.2168 2.4014 5.0160 5.7712 83.3702 10.7139 42.3064 5.7656 8.8719 0.8543 14.0031 25.1305 7.5068 103.0892 1.7768 0.0220 3.7373 20.1840 4.7072 19.8322 5.4575 14.6585 1.6414 2.8318 20.0340 115.8544 516.5664 0.2862 4.8473 31.5071 6.7459 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