Gaussian 09 GINC-KIMIK2022 CBGUSER 000194207 EM64L-G09RevD.01 21-Oct-2017 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 140.09839999999997 0 1 AuxInfo=1/0/N:11,10,4,6,5,8,7,9,3,2,1/CRV:8.3,11.1/rA:29O1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s3s6;s1s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10098.inp" -scrdir="/scratch/" chk=000194207.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 000194207 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 9 7 9 22 8 25 26 5 6 12 13 7 14 15 8 16 17 18 19 20 21 10 11 23 24 27 28 29 1.2194 1.4819 1.3988 1.0121 1.4855 1.0154 1.0152 1.5335 1.5333 1.1088 1.1077 1.5377 1.1061 1.1088 1.5405 1.107 1.1064 1.1186 1.112 1.1129 1.1131 1.5198 1.5228 1.1073 1.1136 1.0954 1.0977 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 25 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 2 2 2 5 5 18 3 3 3 6 6 20 1 1 2 9 9 9 11 11 23 10 10 10 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 22 22 25 26 26 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 2 10 10 11 23 24 23 24 24 27 28 29 28 29 29 120.9184 116.5826 121.314 110.8665 110.8977 106.967 111.386 109.7823 110.0175 109.7419 109.8826 105.8825 110.7867 110.1111 110.0121 110.4534 109.5059 105.8551 111.1169 109.7772 109.9521 109.9942 110.0081 105.8593 111.3944 108.7776 108.4789 110.1511 110.871 107.0379 114.2927 107.8638 107.9151 110.2174 110.2019 105.9811 121.0673 123.4202 115.4554 111.4314 111.0456 107.6776 111.0508 109.9537 105.452 112.3714 110.8893 111.3215 107.4219 107.5437 107.0414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 22 22 22 7 7 22 22 25 25 25 26 26 26 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 2 2 2 9 9 9 23 23 23 24 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 18 19 5 18 19 1 10 1 10 6 20 21 6 20 21 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 11 23 24 11 23 24 27 28 29 27 28 29 27 28 29 -103.7838 17.8169 133.9157 63.935 -174.4643 -58.3655 -6.1892 176.4705 -173.324 9.3357 60.2207 -176.8343 -62.7426 -58.4542 64.4908 178.5825 -179.282 58.2355 -58.0601 -57.5218 179.9958 63.7002 58.618 -63.8645 179.84 -179.3326 58.7711 -57.2998 58.8837 -63.0127 -179.0835 -57.1547 -179.0511 64.8781 -178.3681 60.8328 -57.4577 -56.0851 -176.8842 64.8253 60.1117 -60.6874 -178.9779 -179.5569 58.783 -57.8415 -57.787 -179.447 63.9284 58.4428 -63.2173 -179.8418 106.9181 -128.7148 -13.7378 -75.8114 48.5556 163.5327 64.5915 -175.1678 -56.1099 -59.7726 60.4682 179.526 -176.0968 -55.8561 63.2018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4725 LenP2D= 15706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.81D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00099 0.00240 0.00280 0.00326 0.00334 0.00416 0.00546 0.00824 0.01577 0.01790 0.03426 0.03456 0.03575 0.03723 0.03956 0.04185 0.04461 0.04765 0.04797 0.04859 0.05232 0.05345 0.05512 0.05559 0.05761 0.08218 0.08358 0.08410 0.09452 0.09629 0.09761 0.12109 0.12249 0.12292 0.12803 0.12923 0.13219 0.15103 0.15819 0.15867 0.16024 0.16116 0.16303 0.21046 0.21659 0.21885 0.21967 0.22086 0.22376 0.23301 0.26025 0.27656 0.28328 0.28790 0.29213 0.29888 0.30231 0.31684 0.31909 0.32295 0.32340 0.32376 0.32567 0.32709 0.32750 0.32872 0.32944 0.32964 0.33035 0.33226 0.33669 0.33919 0.34074 0.34787 0.35583 0.44917 0.45115 0.45906 0.53025 0.78904 RFO step: Lambda=-1.47201379D-08. 1 2 0.00064157 0.00000034 0.00000033 0.00000011 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 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 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 2.40004 2.78418 2.62164 1.92935 2.79128 1.93741 1.93755 2.91956 2.92128 2.09759 2.09950 2.92344 2.09680 2.09183 2.93574 2.09771 2.09877 2.08754 2.09275 2.09384 2.09316 2.90046 2.91869 2.09306 2.09389 2.08789 2.08721 2.08435 2.13203 2.07456 2.07482 1.98836 1.98861 1.94490 1.97455 1.90525 1.91235 1.90643 1.90641 1.85502 1.95646 1.91283 1.91666 1.91599 1.89173 1.86797 1.97284 1.91120 1.91435 1.90226 1.90133 1.85831 1.97831 1.86364 1.89934 1.90793 1.92324 1.88858 2.02264 1.88470 1.88425 1.90600 1.90536 1.85352 2.13027 2.13621 2.01643 1.94920 1.93894 1.87022 1.93300 1.90399 1.86513 1.94171 1.93532 1.91311 1.89011 1.88236 1.89994 -1.63093 0.47094 2.50580 1.44592 -2.73539 -0.70053 -0.01116 -3.12834 -3.08800 0.07800 1.14089 -2.99869 -1.00154 -1.11711 1.02651 3.02365 -3.12564 1.02555 -1.02176 -0.99902 -3.13102 1.10486 1.02581 -1.10618 3.12969 -3.14061 1.01818 -1.01514 1.01662 -1.10778 -3.14110 -1.00556 -3.12996 1.11991 3.12911 1.05253 -1.02087 -1.02388 -3.10046 1.10933 1.01084 -1.06574 -3.13914 -3.13524 1.01558 -1.00398 -1.00582 -3.13818 1.12545 1.01517 -1.11719 -3.13675 0.76977 2.93743 -1.31436 -2.39632 -0.22867 1.80273 1.16805 -3.01042 -0.91226 -1.00293 1.10179 -3.08325 -3.05108 -0.94636 1.15179 -0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 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-0.00018 -0.00007 -0.00008 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00009 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00013 0.00002 0.00001 -0.00003 -0.00002 0.00002 -0.00001 -0.00005 0.00008 0.00016 0.00018 0.00012 0.00006 -0.00004 -0.00003 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00009 0.00005 0.00004 -0.00001 0.00001 0.00001 0.00004 0.00003 -0.00005 -0.00002 0.00003 -0.00003 0.00007 0.00007 0.00009 -0.00008 -0.00011 -0.00004 -0.00005 0.00019 -0.00014 0.00023 -0.00020 -0.00006 -0.00001 0.00011 -0.00009 0.00001 0.00003 0.00004 0.00003 -0.00006 -0.00006 -0.00004 -0.00002 -0.00007 0.00031 0.00033 0.00028 0.00008 0.00021 -0.00026 -0.00014 -0.00009 -0.00010 -0.00007 -0.00059 -0.00060 -0.00057 -0.00021 -0.00023 -0.00023 -0.00020 -0.00022 -0.00022 -0.00024 -0.00026 -0.00026 -0.00007 -0.00003 -0.00009 -0.00006 -0.00002 -0.00008 -0.00005 -0.00001 -0.00008 -0.00031 -0.00036 -0.00032 -0.00030 -0.00035 -0.00032 -0.00027 -0.00033 -0.00029 -0.00006 -0.00013 0.00002 -0.00006 -0.00014 0.00002 -0.00006 -0.00013 0.00002 -0.00039 -0.00037 -0.00061 -0.00051 -0.00050 -0.00074 0.00099 0.00106 0.00102 0.00108 0.00115 0.00112 0.00112 0.00119 0.00116 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00005 0.00002 0.00001 0.00000 0.00003 0.00001 0.00001 0.00004 0.00003 -0.00007 0.00007 0.00010 0.00009 -0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00006 0.00001 -0.00009 0.00001 0.00000 -0.00006 0.00005 -0.00003 0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00002 0.00000 -0.00003 0.00004 0.00001 0.00000 0.00008 0.00000 0.00000 -0.00005 0.00000 -0.00004 -0.00010 -0.00008 -0.00003 -0.00006 -0.00005 0.00001 0.00010 0.00005 0.00006 0.00001 0.00006 -0.00002 -0.00001 -0.00023 -0.00031 -0.00030 -0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00004 0.00000 0.00001 -0.00002 -0.00017 -0.00013 -0.00013 -0.00017 -0.00013 -0.00013 -0.00015 -0.00011 -0.00011 0.00010 0.00008 0.00012 0.00013 0.00010 0.00014 0.00009 0.00007 0.00010 0.00015 0.00024 0.00023 0.00012 0.00022 0.00020 0.00011 0.00021 0.00020 0.00033 0.00036 0.00034 0.00037 0.00041 0.00039 0.00033 0.00032 0.00028 0.00032 0.00031 0.00026 0.00029 0.00028 0.00023 -0.00004 0.00003 0.00001 -0.00001 -0.00017 -0.00007 -0.00007 0.00005 -0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00010 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00007 -0.00011 0.00003 0.00001 0.00000 -0.00001 0.00003 0.00003 -0.00002 0.00001 0.00023 0.00028 0.00022 0.00004 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00006 0.00004 0.00005 -0.00005 0.00002 0.00001 0.00003 0.00005 0.00001 -0.00001 -0.00006 -0.00002 0.00007 0.00001 0.00014 -0.00011 -0.00008 -0.00003 -0.00004 0.00015 -0.00011 0.00021 -0.00020 -0.00009 0.00003 0.00012 -0.00008 0.00009 0.00003 0.00004 -0.00002 -0.00005 -0.00010 -0.00014 -0.00010 -0.00009 0.00025 0.00028 0.00029 0.00018 0.00026 -0.00021 -0.00013 -0.00004 -0.00012 -0.00008 -0.00083 -0.00091 -0.00087 -0.00022 -0.00022 -0.00025 -0.00022 -0.00023 -0.00026 -0.00024 -0.00025 -0.00028 -0.00023 -0.00016 -0.00022 -0.00023 -0.00015 -0.00021 -0.00020 -0.00012 -0.00018 -0.00020 -0.00028 -0.00021 -0.00018 -0.00025 -0.00018 -0.00018 -0.00026 -0.00019 0.00008 0.00011 0.00025 0.00006 0.00008 0.00022 0.00005 0.00008 0.00022 -0.00006 -0.00001 -0.00027 -0.00014 -0.00009 -0.00035 0.00132 0.00138 0.00130 0.00140 0.00146 0.00138 0.00141 0.00147 0.00139 2.40000 2.78421 2.62165 1.92934 2.79111 1.93734 1.93747 2.91961 2.92125 2.09759 2.09951 2.92341 2.09680 2.09182 2.93584 2.09770 2.09876 2.08756 2.09275 2.09384 2.09319 2.90053 2.91858 2.09309 2.09390 2.08789 2.08720 2.08437 2.13206 2.07454 2.07483 1.98859 1.98889 1.94511 1.97459 1.90523 1.91237 1.90641 1.90640 1.85501 1.95644 1.91286 1.91667 1.91599 1.89171 1.86798 1.97278 1.91124 1.91439 1.90221 1.90134 1.85832 1.97834 1.86369 1.89935 1.90792 1.92318 1.88856 2.02271 1.88471 1.88439 1.90589 1.90528 1.85348 2.13023 2.13636 2.01633 1.94942 1.93874 1.87013 1.93303 1.90411 1.86505 1.94179 1.93535 1.91315 1.89010 1.88231 1.89984 -1.63107 0.47084 2.50571 1.44617 -2.73511 -0.70024 -0.01098 -3.12808 -3.08821 0.07787 1.14085 -2.99881 -1.00162 -1.11793 1.02559 3.02278 -3.12586 1.02532 -1.02202 -0.99924 -3.13125 1.10460 1.02557 -1.10643 3.12941 -3.14084 1.01802 -1.01536 1.01639 -1.10793 -3.14131 -1.00576 -3.13008 1.11972 3.12891 1.05226 -1.02107 -1.02406 -3.10071 1.10915 1.01065 -1.06599 -3.13933 -3.13516 1.01569 -1.00373 -1.00576 -3.13810 1.12567 1.01523 -1.11711 -3.13653 0.76971 2.93741 -1.31463 -2.39646 -0.22876 1.80238 1.16937 -3.00904 -0.91096 -1.00153 1.10324 -3.08187 -3.04967 -0.94489 1.15318 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.003486 0.000642 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.673081e-08 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 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 9 7 9 22 8 25 26 5 6 12 13 7 14 15 8 16 17 18 19 20 21 10 11 23 24 27 28 29 1.27 1.4733 1.3873 1.021 1.4771 1.0252 1.0253 1.545 1.5459 1.11 1.111 1.547 1.1096 1.1069 1.5535 1.1101 1.1106 1.1047 1.1074 1.108 1.1077 1.5349 1.5445 1.1076 1.108 1.1049 1.1045 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 9 8 8 25 5 5 5 6 6 12 4 4 4 7 7 14 4 4 4 8 8 16 2 2 2 5 5 18 3 3 3 6 6 20 1 1 2 9 9 9 11 11 23 10 10 10 27 27 28 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 9 22 22 25 26 26 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 2 10 10 11 23 24 23 24 24 27 28 29 28 29 29 122.1564 118.8635 118.8785 113.9245 113.9389 111.4345 113.1334 109.1627 109.5698 109.2305 109.2293 106.2849 112.0968 109.5971 109.8164 109.7781 108.3884 107.0269 113.0353 109.5038 109.6841 108.9916 108.9379 106.4732 113.3489 106.7785 108.8239 109.3164 110.1935 108.2079 115.8888 107.9853 107.9596 109.2058 109.1693 106.1986 122.0557 122.3958 115.533 111.6812 111.0928 107.1555 110.7527 109.0909 106.864 111.2517 110.8857 109.6133 108.2956 107.8511 108.8586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 22 22 22 7 7 22 22 25 25 25 26 26 26 6 6 6 12 12 12 13 13 13 5 5 5 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 1 2 2 2 9 9 9 23 23 23 24 24 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 18 19 5 18 19 1 10 1 10 6 20 21 6 20 21 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 2 18 19 2 18 19 2 18 19 3 20 21 3 20 21 3 20 21 11 23 24 11 23 24 27 28 29 27 28 29 27 28 -93.4455 26.9831 143.5719 82.8453 -156.7261 -40.1373 -0.6393 -179.2407 -176.9295 4.4691 65.3679 -171.8121 -57.3839 -64.0056 58.8145 173.2426 -179.0861 58.7595 -58.5426 -57.2397 -179.3942 63.3037 58.7747 -63.3797 179.3182 -179.9436 58.3372 -58.1635 58.2481 -63.4711 -179.9717 -57.6142 -179.3334 64.166 179.2847 60.3058 -58.4914 -58.6641 -177.643 63.5598 57.9167 -61.0622 -179.8593 -179.636 58.1886 -57.5236 -57.6291 -179.8045 64.4833 58.1652 -64.0102 -179.7224 44.1046 168.3021 -75.3074 -137.2993 -13.1018 103.2887 66.9245 -172.4841 -52.2689 -57.4636 63.1278 -176.657 -174.814 -54.2226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.09839999999997 AuxInfo=1/0/N:11,10,4,6,5,8,7,9,3,2,1/CRV:8.3,11.1/rA:29O1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s3s6;s1s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281232 0.000000 8.369286 7.567255 0.000000 4.806118 3.846027 3.881219 0.000000 3.729511 2.494634 5.074352 1.533521 0.000000 5.960795 5.027496 2.542211 1.533264 2.533254 0.000000 2.801488 1.481937 6.381309 2.527835 1.537703 3.894928 0.000000 7.158387 6.348140 1.485484 2.534977 3.900916 1.540536 5.062748 0.000000 1.219393 1.398809 8.415472 4.774236 3.454727 5.905539 2.506599 7.227245 0.000000 2.416188 2.468554 9.647710 6.115141 4.680973 7.133518 3.859718 8.537379 1.519760 0.000000 3.381562 3.145652 9.509357 6.346030 4.834430 7.080994 4.474830 8.578033 2.513893 1.522762 0.000000 4.587325 4.139345 4.160644 1.108801 2.175339 2.174594 2.751192 2.769423 4.832964 6.283620 6.662958 0.000000 5.360000 4.132014 4.157295 1.107657 2.177495 2.175543 2.763210 2.757279 5.232319 6.553209 6.905207 1.768773 0.000000 4.417926 2.730823 5.211726 2.177489 1.106055 2.769695 2.185532 4.197733 3.863827 4.833984 4.774565 3.094289 2.543101 0.000000 3.446429 2.748491 5.211708 2.178260 1.108770 2.767858 2.175427 4.203254 3.310111 4.468528 4.424166 2.539052 3.096915 1.767152 0.000000 5.790351 5.163887 2.795632 2.173721 2.769121 1.107028 4.190250 2.182890 5.827295 7.003313 6.817159 2.529209 3.091806 3.101563 2.541075 0.000000 6.410828 5.147192 2.800493 2.175518 2.759890 1.106437 4.192926 2.182626 6.150804 7.231248 7.034284 3.092602 2.545503 2.534453 3.082570 1.766114 0.000000 2.370281 2.124799 6.573110 2.788976 2.191136 4.206096 1.118648 5.207941 2.588291 4.092113 4.881028 2.545487 3.131573 3.111979 2.525805 4.388912 4.751004 0.000000 3.659379 2.115961 6.567306 2.770094 2.195319 4.204998 1.111994 5.189298 3.290367 4.519335 5.243319 3.077413 2.540914 2.573249 3.106803 4.746566 4.417147 1.793560 0.000000 7.551780 6.530269 2.111729 2.779599 4.202279 2.190140 5.192483 1.112880 7.544479 8.860566 9.000965 3.113514 2.537282 4.398548 4.751504 3.106820 2.549516 5.411878 5.078083 0.000000 7.023233 6.538127 2.112553 2.771918 4.204137 2.190100 5.183634 1.113091 7.276136 8.669972 8.828810 2.541498 3.080567 4.747689 4.414619 2.554227 3.106485 5.086895 5.361211 1.777518 0.000000 3.186848 1.012103 7.785460 4.226440 2.821204 5.269241 2.136080 6.641268 2.110123 2.633494 3.026646 4.735160 4.406632 2.642145 3.165672 5.469263 5.174133 3.019259 2.482315 6.758691 6.984196 0.000000 3.181631 2.697943 10.163401 6.532370 5.112985 7.625085 4.144988 9.008565 2.178208 1.107349 2.180918 6.781354 6.803461 5.135529 5.112270 7.632334 7.638210 4.507592 4.557275 9.209862 9.200121 2.598723 0.000000 2.542081 3.367278 10.417411 6.886867 5.523873 7.931989 4.634087 9.293905 2.139539 1.113605 2.171707 6.910801 7.368513 5.806330 5.219816 7.729674 8.127496 4.635565 5.317031 9.662030 9.322985 3.689058 1.767325 0.000000 8.302608 7.699863 1.015362 4.180140 5.228088 2.775503 6.592527 2.076563 8.414215 9.613240 9.386730 4.360156 4.683456 5.426661 5.147963 2.610252 3.124131 6.718481 6.936794 2.969618 2.428079 7.962819 10.223013 10.329109 0.000000 8.706720 7.680787 1.015170 4.176923 5.213719 2.763117 6.588893 2.076789 8.615173 9.756159 9.517353 4.684184 4.369867 5.133630 5.401086 3.096494 2.602263 6.939969 6.730759 2.438808 2.970783 7.767622 10.216257 10.596638 1.631910 0.000000 3.860693 2.952187 8.945158 5.905369 4.375584 6.542829 4.214632 8.065412 2.832424 2.188256 1.095407 6.391489 6.404959 4.090142 4.075965 6.357317 6.349462 4.846502 4.901066 8.437128 8.441281 2.539828 2.550234 3.101384 8.878530 8.855685 0.000000 4.295802 4.141352 10.532104 7.426553 5.907046 8.128553 5.525026 9.637979 3.470219 2.171556 1.097665 7.760136 7.962907 5.776188 5.500007 7.848039 8.027973 5.932606 6.232875 10.057437 9.911362 3.919989 2.533737 2.491109 10.392597 10.501638 1.767708 0.000000 3.295399 3.522415 9.169308 6.227671 4.784617 6.833259 4.633996 8.316234 2.751978 2.178085 1.099141 6.457203 6.937373 4.850509 4.142289 6.409101 6.871890 4.898877 5.557024 8.862776 8.504909 3.608827 3.100938 2.545366 8.937718 9.232726 1.770277 1.766390 0.000000 2.7477778 0.2894536 0.2794823 -9.91484 -9.90219 -9.89506 -9.89332 -9.89287 -9.88976 -0.96166 -0.83329 -0.80034 -0.72817 -0.70914 -0.66431 -0.60563 -0.57545 -0.54139 -0.52790 -0.52220 -0.45160 -0.44754 -0.42298 -0.41921 -0.39658 -0.38856 -0.38216 -0.37191 -0.36832 -0.34951 -0.33244 -0.32593 -0.32175 -0.31495 -0.30785 -0.30149 -0.29885 -0.29114 -0.28292 -0.20807 -0.19599 -0.17289 -0.00723 0.05271 0.06453 0.08214 0.09302 0.10208 0.10729 0.12003 0.12668 0.13182 0.14148 0.14669 0.15252 0.15739 0.16038 0.16217 0.17675 0.18063 0.18339 0.19203 0.19668 0.19938 0.20859 0.21527 0.23449 0.23624 0.23946 0.24484 0.25817 0.27441 0.28679 0.29630 0.30087 0.30497 0.31657 0.32260 0.32508 0.34574 0.34875 0.37541 0.38916 0.40805 0.41962 0.42938 0.43655 0.44462 0.45659 0.47393 0.48675 0.49987 0.52170 0.54667 0.56549 0.59095 0.62136 0.66146 0.66594 0.66922 0.71412 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-0.09563 -0.15728 0.03442 0.26127 -0.26143 -0.42119 0.35260 -0.06810 -0.01289 -0.01277 -0.11730 0.00696 0.10171 0.02217 0.00117 -0.01741 -0.04842 0.03249 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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0.83116 0.82548 0.70445 0.97589 1.15508 0.97345 0.15523 0.45571 0.12927 1.15940 0.83103 0.84738 0.75455 1.14354 0.94599 0.96995 0.50645 0.18486 0.17154 1.17427 0.81426 0.72333 0.61200 0.86523 0.89043 0.91070 0.04234 0.13884 0.18451 1.17430 0.81420 0.72672 0.60420 0.86725 0.88953 0.90453 0.06035 0.15453 0.17090 1.17431 0.81418 0.72727 0.60166 0.87097 0.88482 0.90319 0.05979 0.17399 0.17132 1.17433 0.81426 0.72928 0.64266 0.77068 0.90620 0.94942 0.02758 0.15288 0.21797 1.17436 0.81428 0.72951 0.62344 0.82818 0.86096 0.92655 0.08926 0.14391 0.24121 1.17453 0.81410 0.79360 0.22621 0.88714 0.74806 0.86290 0.07884 0.14554 0.04810 1.17423 0.81421 0.72447 0.64678 0.88115 0.88940 0.92041 0.15666 0.11559 0.17772 1.17422 0.81439 0.72730 0.66859 0.92921 0.88130 0.90999 0.23468 0.14493 0.19545 0.51305 0.28280 0.51423 0.29332 0.51552 0.30077 0.51210 0.26589 0.51429 0.28895 0.51490 0.29561 0.50152 0.24774 0.51339 0.27259 0.51360 0.27859 0.51325 0.27601 0.50332 0.21130 0.51103 0.27233 0.50572 0.25355 0.51207 0.23423 0.51243 0.23580 0.51571 0.27998 0.51348 0.25750 0.51155 0.25044 1.0436 -0.3663 -4.2521 4.3936 -84.3095 -65.9931 -72.4221 0.8884 -6.1961 -1.5799 -10.0679 8.2484 1.8195 0.8884 -6.1961 -1.5799 186.0897 -28.1123 -24.4720 -13.5619 -14.7035 -47.9514 -22.9204 -8.2103 -2.9494 -7.7066 -5566.6201 -374.7692 -306.9721 -165.9754 64.5735 -102.6302 -52.8235 -49.8874 -50.4669 -753.8595 -798.1011 -111.2082 -5.6095 -3.2401 -35.8845 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 0 140.09839999999997 AuxInfo=1/0/N:11,10,4,6,5,8,7,9,3,2,1/CRV:8.3,11.1/rA:29O1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s3s6;s1s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325499 0.000000 8.212708 7.668179 0.000000 4.711865 3.886745 3.928014 0.000000 3.603348 2.524008 5.147131 1.544965 0.000000 5.803994 5.102424 2.568866 1.545875 2.579391 0.000000 2.850689 1.473325 6.467249 2.564828 1.547016 3.953021 0.000000 7.046003 6.442412 1.477084 2.585079 3.968179 1.553529 5.149770 0.000000 1.270049 1.387311 8.407666 4.748394 3.402487 5.878954 2.504205 7.230596 0.000000 2.461220 2.473063 9.735796 6.151192 4.706570 7.199103 3.867125 8.618990 1.534860 0.000000 2.959869 3.684604 10.184603 6.914469 5.471703 7.750897 4.947294 9.205494 2.548115 1.544505 0.000000 4.495320 4.155627 4.200205 1.109996 2.178267 2.179945 2.780978 2.812925 4.801080 6.299947 7.024803 0.000000 5.351054 4.178500 4.200611 1.111008 2.184294 2.180681 2.799991 2.808303 5.239437 6.598993 7.542083 1.777090 0.000000 4.302511 2.780815 5.291366 2.183581 1.109580 2.818699 2.187717 4.265552 3.820067 4.877809 5.648930 3.096615 2.539413 0.000000 3.177395 2.752230 5.290328 2.184442 1.106949 2.819359 2.167721 4.267707 3.196660 4.469718 4.941508 2.534183 3.100885 1.782082 0.000000 5.562458 5.232970 2.815337 2.183531 2.814346 1.110058 4.246172 2.183596 5.776528 7.061735 7.400243 2.534087 3.098361 3.151701 2.599795 0.000000 6.272648 5.248385 2.818643 2.186280 2.816039 1.110622 4.258140 2.183314 6.142791 7.325544 7.887622 3.099637 2.542277 2.599567 3.150258 1.779018 0.000000 2.454363 2.081025 6.636393 2.806329 2.178111 4.240630 1.104680 5.274174 2.586113 4.081652 5.071718 2.565322 3.150602 3.096216 2.499081 4.425013 4.789499 0.000000 3.799164 2.109505 6.652993 2.806547 2.191449 4.256295 1.107435 5.280844 3.325531 4.528897 5.778152 3.114332 2.584193 2.552632 3.091719 4.793523 4.468131 1.791995 0.000000 7.485783 6.618365 2.102420 2.813273 4.254313 2.184870 5.268203 1.108015 7.558170 8.939083 9.680354 3.139166 2.580024 4.452602 4.797797 3.096480 2.535048 5.464213 5.164072 0.000000 6.900937 6.603074 2.101820 2.807352 4.250691 2.184129 5.254693 1.107655 7.261944 8.722632 9.287522 2.579208 3.122749 4.793150 4.455625 2.538054 3.095828 5.144400 5.442469 1.771821 0.000000 3.225684 1.020967 8.093073 4.410332 3.025433 5.543925 2.159932 6.911824 2.082094 2.590395 3.886970 4.863538 4.551568 2.909248 3.383403 5.761243 5.496555 2.979442 2.421530 6.997701 7.203854 0.000000 3.349745 2.554063 9.834351 6.287950 4.787940 7.289039 4.024183 8.747699 2.192299 1.107600 2.196496 6.613945 6.628836 4.712401 4.697514 7.245269 7.253681 4.502047 4.523712 8.990044 8.981106 2.223519 0.000000 2.856133 3.057328 10.531931 6.814303 5.456304 7.986977 4.380766 9.339706 2.141691 1.108041 2.175481 6.860325 7.176545 5.710349 5.311169 7.904449 8.177330 4.441206 4.905291 9.602843 9.369469 3.178312 1.779493 0.000000 8.182374 7.885512 1.025235 4.302257 5.390127 2.889751 6.759905 2.112138 8.478372 9.787021 10.086955 4.462811 4.792477 5.601682 5.321242 2.726262 3.238968 6.857271 7.097370 2.989840 2.432387 8.373806 9.954376 10.614379 0.000000 8.650739 7.887773 1.025305 4.299882 5.382641 2.880224 6.762332 2.112357 8.711893 9.959992 10.420496 4.790695 4.470061 5.313512 5.586404 3.218421 2.718260 7.084219 6.889935 2.441791 2.990521 8.194083 9.949223 10.801304 1.694295 0.000000 3.289952 3.796838 9.631830 6.628519 5.171245 7.273710 4.959564 8.769157 2.872903 2.200747 1.104863 6.843541 7.327954 5.232565 4.534637 6.848519 7.325934 5.210307 5.851467 9.303056 8.932596 3.954819 2.539585 3.102968 9.489008 9.808313 0.000000 3.983821 4.571149 11.236788 7.963841 6.493811 8.798944 5.918412 10.270680 3.506287 2.195849 1.104504 8.103505 8.549188 6.588927 6.003776 8.458358 8.880582 6.077891 6.670847 10.725127 10.378091 4.613293 2.569770 2.488159 11.141479 11.437327 1.790759 0.000000 2.644071 4.057112 10.205084 6.993883 5.669940 7.838199 5.133982 9.219184 2.731177 2.178476 1.102988 6.936534 7.697416 6.038410 5.035503 7.405684 8.118409 5.025315 6.042705 9.759101 9.175337 4.493188 3.102265 2.544814 10.040396 10.540963 1.784502 1.795571 0.000000 2.9673395 0.2743136 0.2667544 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= 143 143 143 143 143 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 4672 LenP2D= 15482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.87D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -499.384357337161 -499.384716244080 -0.000358906919 -499.600786832897 -0.216070588817 -499.549806283631 0.050980549266 -499.696683117137 -0.146876833506 -499.714237878233 -0.017554761095 -499.714602091410 -0.000364213177 -499.714666651549 -0.000064560140 -499.714674172794 -0.000007521244 -499.714672602723 0.000001570071 -499.714672711363 -0.000000108640 -499.714672756390 -0.000000045027 -499.714672774544 -0.000000018154 -499.714672789354 -0.000000014810 -499.714672789565 -0.000000000212 -499.714672789605 -0.000000000039 -499.714672789598 0.000000000007 -499.714672790 17 4.974957093991e+02 -2.380119546399e+03 7.747946867367e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.10590695e-01 -1.44112604e-01 -1.67289788e+00 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 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010723981 -0.009973304 0.069573288 -0.006057963 -0.000206624 0.012292542 0.000675978 0.007485725 0.004398191 0.001739953 -0.002548116 -0.001253341 0.001028776 0.001889643 0.004614670 -0.002335189 0.004200222 0.003467725 0.006845421 0.002035821 0.000707194 -0.007746390 -0.000510838 0.001072656 0.006370662 0.018069399 -0.058998145 0.012390711 0.006462198 0.006291925 0.003534839 -0.009646839 -0.004809011 0.000439977 -0.000758129 0.000453303 -0.000422426 0.001021691 -0.001437764 -0.000576926 0.001567815 -0.002796339 0.000513969 0.001461612 0.001292716 -0.000412278 -0.001358526 0.002005930 -0.001148228 0.000892406 -0.002687715 0.003806082 -0.002181677 -0.009690661 -0.001053382 -0.002507635 -0.000156136 0.001700617 -0.002988504 0.000735098 0.000910567 -0.000856635 -0.003586058 0.004784981 0.000548485 -0.007485576 -0.002557963 -0.000047683 -0.002023730 -0.006296360 -0.000462790 -0.002705174 0.000040737 -0.010764565 0.009326584 -0.003769198 0.001769043 -0.013830550 -0.004316180 0.000681425 -0.005284090 0.004332168 -0.001154163 -0.002239988 -0.001698975 -0.002119456 0.002752456 0.069573288 0.011002817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.723796417889 -499.723836038628 -0.000039620739 -499.723835172922 0.000000865706 -499.723836231461 -0.000001058540 -499.723836243549 -0.000000012087 -499.723836245983 -0.000000002434 -499.723836246042 -0.000000000059 -499.723836246057 -0.000000000015 -499.723836246 8 4.971359339291e+02 -2.366046849103e+03 7.680897692395e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 939524096 MDV= 881857243 LenX= 881857243 LenY= 881835486 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= 10731 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.722504 -14.023147 -13.965882 -9.991967 -9.929692 -9.913793 -9.906889 -9.893688 -9.893326 -9.887450 -9.883331 -0.935557 -0.837097 -0.791598 -0.721905 -0.699996 -0.662700 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1.681808 2.315155 2.661177 1.539485 2.091267 2.299906 2.151823 2.804178 2.759616 2.051746 2.054277 2.132445 2.224215 2.187834 1.925548 2.070799 2.161443 2.634319 2.734038 2.882337 3.017438 2.730782 3.049735 3.088263 3.266506 2.762022 2.926466 3.066239 3.038655 2.694837 2.862755 2.640045 2.600099 2.560510 2.583675 2.623480 2.641042 2.568491 2.610434 2.619002 2.691981 2.770209 2.937328 2.863902 3.214627 3.221145 3.102947 5.111110 57.407872 57.415623 57.408440 57.402182 57.397840 57.378373 57.385598 57.371699 80.073461 80.073811 105.845220 4.971359339291D+02 PT2041.500S 2017-10-21T09:57:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.231269 -0.364934 -0.514694 -0.355906 -0.366515 -0.381496 -0.385270 -0.431661 0.220971 -0.500621 -0.680065 0.204157 0.192450 0.183713 0.222012 0.196764 0.189491 0.250737 0.214014 0.207807 0.210745 0.285381 0.216639 0.240736 0.253703 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1.08329 1.09607 1.09904 1.11096 1.13333 1.14831 1.15249 1.16508 1.19189 1.23989 1.25218 1.32453 1.35377 1.46435 1.54324 1.70551 22.41382 22.48774 22.56758 22.57917 22.61346 22.64288 22.66419 22.67688 31.47347 31.48993 41.57029 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13251 0.85921 0.97190 0.85702 1.27267 1.07336 1.03339 0.44242 0.36516 0.26926 1.15919 0.83114 0.82675 0.70282 0.98369 1.09724 1.02223 0.16506 0.34229 0.23442 1.15931 0.83120 0.83556 0.74044 1.12133 0.94960 1.00406 0.47406 0.18574 0.24458 1.17430 0.81427 0.72295 0.61945 0.85957 0.89382 0.90218 0.04654 0.14784 0.16837 1.17431 0.81422 0.72656 0.60867 0.85886 0.90009 0.89518 0.05129 0.16561 0.15884 1.17434 0.81419 0.72698 0.60765 0.86380 0.88890 0.89311 0.05751 0.17384 0.16719 1.17432 0.81426 0.73122 0.63615 0.77585 0.92067 0.93628 0.02723 0.18114 0.19785 1.17436 0.81430 0.72996 0.61599 0.82456 0.87911 0.91218 0.08630 0.17384 0.20220 1.17459 0.81417 0.79292 0.23985 0.87757 0.76646 0.82239 0.07970 0.10119 0.07712 1.17427 0.81423 0.72567 0.64327 0.87816 0.89052 0.90556 0.15095 0.13721 0.18048 1.17425 0.81442 0.72593 0.68029 0.91177 0.85294 0.93951 0.20580 0.12125 0.23967 0.51248 0.28871 0.51310 0.30294 0.51373 0.30237 0.51202 0.25973 0.51294 0.29395 0.51326 0.30253 0.50795 0.24224 0.51483 0.27118 0.51562 0.27918 0.51544 0.27554 0.49806 0.21175 0.51456 0.28622 0.50812 0.25539 0.50360 0.23430 0.50389 0.23635 0.51059 0.27591 0.51127 0.27649 0.50676 0.23906 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 O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276911 -0.364822 -0.545879 -0.349276 -0.353629 -0.367516 -0.394971 -0.412797 0.254034 -0.500339 -0.665831 0.198813 0.183957 0.183899 0.228257 0.193114 0.184214 0.249812 0.213988 0.205202 0.209013 0.290193 0.199221 0.236486 0.262104 0.259755 0.213491 0.212242 0.254176 0.00000 2.69530763e-01 6.30676580e-01 -1.54435258e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6851 1.6030 -3.9254 4.2950 -79.6007 -65.0091 -70.5786 5.8971 -3.0528 -0.0480 -7.8712 6.7204 1.1508 5.8971 -3.0528 -0.0480 153.5308 -12.4720 -7.3928 -10.8525 -2.2139 -52.8320 -14.1235 1.2338 -2.9743 -2.9345 -5669.6638 -373.4296 -233.4111 -23.0079 198.1490 -20.9950 -19.5713 2.9769 -12.9393 -799.8329 -821.0653 -100.9814 20.3022 0.6627 -1.5681 0 -499.7238362 9.963E-9 1.161E-5 -5.8520432,4.9964332,0.8556099,4.3843798,-2.2697179,-0.0356844 C01 [X(C8H18N2O1)] 0.2695308 0.6306766 -1.5443526 @ -0.000007877 0.000023086 -0.000016005 0.000004511 -0.000012532 -0.000007164 0.000027787 -0.000001693 -0.000010636 -0.000010045 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AuxInfo=1/0/N:11,10,4,6,5,8,7,9,3,2,1/CRV:8.3,11.1/rA:29O1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s3s6;s1s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000194207 EM64L-G09RevD.01 21-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:11,10,4,6,5,8,7,9,3,2,1/CRV:8.3,11.1/rA:29O1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s3s6;s1s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11004.inp" -scrdir="/scratch/" chk=000194207-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 000194207 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 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 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 (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| 0.000113 0.000041 0.084210 0.032009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.287965e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 601.0973072827 146 336 146 44 44 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 29 29 29 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 0 140.09839999999997 AuxInfo=1/0/N:11,10,4,6,5,8,7,9,3,2,1/CRV:8.3,11.1/rA:29O1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s3s6;s1s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325499 0.000000 8.212707 7.668179 0.000000 4.711865 3.886745 3.928013 0.000000 3.603348 2.524008 5.147131 1.544966 0.000000 5.803993 5.102424 2.568866 1.545875 2.579391 0.000000 2.850689 1.473325 6.467248 2.564828 1.547015 3.953019 0.000000 7.046003 6.442413 1.477083 2.585079 3.968180 1.553529 5.149770 0.000000 1.270049 1.387311 8.407665 4.748394 3.402487 5.878954 2.504205 7.230596 0.000000 2.461220 2.473064 9.735796 6.151193 4.706571 7.199103 3.867126 8.618991 1.534860 0.000000 2.959868 3.684604 10.184602 6.914469 5.471703 7.750896 4.947294 9.205494 2.548114 1.544504 0.000000 4.495320 4.155627 4.200204 1.109996 2.178268 2.179944 2.780978 2.812925 4.801081 6.299948 7.024803 0.000000 5.351055 4.178501 4.200611 1.111008 2.184294 2.180681 2.799991 2.808303 5.239438 6.598994 7.542083 1.777091 0.000000 4.302511 2.780815 5.291365 2.183581 1.109579 2.818698 2.187716 4.265552 3.820067 4.877810 5.648930 3.096614 2.539412 0.000000 3.177394 2.752231 5.290328 2.184443 1.106949 2.819358 2.167721 4.267707 3.196660 4.469718 4.941508 2.534183 3.100886 1.782082 0.000000 5.562458 5.232970 2.815337 2.183531 2.814346 1.110059 4.246172 2.183597 5.776529 7.061736 7.400242 2.534087 3.098361 3.151701 2.599794 0.000000 6.272647 5.248385 2.818642 2.186280 2.816039 1.110622 4.258139 2.183313 6.142791 7.325544 7.887621 3.099636 2.542277 2.599566 3.150257 1.779018 0.000000 2.454363 2.081025 6.636393 2.806329 2.178111 4.240629 1.104680 5.274174 2.586113 4.081652 5.071718 2.565323 3.150602 3.096215 2.499081 4.425013 4.789498 0.000000 3.799165 2.109506 6.652993 2.806547 2.191449 4.256294 1.107436 5.280844 3.325532 4.528898 5.778153 3.114332 2.584193 2.552632 3.091720 4.793523 4.468131 1.791996 0.000000 7.485783 6.618365 2.102421 2.813273 4.254314 2.184871 5.268203 1.108015 7.558170 8.939083 9.680354 3.139165 2.580024 4.452601 4.797797 3.096481 2.535049 5.464213 5.164071 0.000000 6.900936 6.603075 2.101820 2.807351 4.250691 2.184129 5.254693 1.107655 7.261945 8.722633 9.287522 2.579208 3.122749 4.793150 4.455625 2.538054 3.095828 5.144401 5.442469 1.771820 0.000000 3.225684 1.020968 8.093073 4.410332 3.025433 5.543924 2.159932 6.911824 2.082094 2.590395 3.886970 4.863539 4.551569 2.909248 3.383403 5.761243 5.496555 2.979441 2.421531 6.997701 7.203854 0.000000 3.349746 2.554063 9.834351 6.287951 4.787940 7.289038 4.024184 8.747700 2.192299 1.107601 2.196496 6.613946 6.628837 4.712401 4.697515 7.245269 7.253681 4.502047 4.523712 8.990045 8.981106 2.223518 0.000000 2.856133 3.057327 10.531930 6.814303 5.456304 7.986976 4.380766 9.339706 2.141690 1.108040 2.175481 6.860325 7.176545 5.710350 5.311170 7.904449 8.177329 4.441205 4.905291 9.602843 9.369469 3.178312 1.779493 0.000000 8.182374 7.885512 1.025235 4.302258 5.390127 2.889751 6.759905 2.112138 8.478373 9.787021 10.086954 4.462811 4.792478 5.601682 5.321242 2.726262 3.238968 6.857271 7.097370 2.989840 2.432388 8.373807 9.954377 10.614379 0.000000 8.650738 7.887773 1.025305 4.299882 5.382641 2.880224 6.762331 2.112356 8.711893 9.959993 10.420495 4.790694 4.470061 5.313512 5.586403 3.218421 2.718260 7.084219 6.889935 2.441792 2.990520 8.194083 9.949223 10.801303 1.694295 0.000000 3.289952 3.796839 9.631830 6.628520 5.171245 7.273710 4.959564 8.769158 2.872903 2.200746 1.104863 6.843542 7.327955 5.232566 4.534638 6.848520 7.325934 5.210306 5.851468 9.303056 8.932597 3.954819 2.539586 3.102967 9.489008 9.808313 0.000000 3.983821 4.571149 11.236787 7.963842 6.493811 8.798944 5.918412 10.270680 3.506286 2.195849 1.104504 8.103506 8.549189 6.588928 6.003777 8.458358 8.880582 6.077891 6.670847 10.725127 10.378091 4.613293 2.569770 2.488159 11.141479 11.437327 1.790759 0.000000 2.644072 4.057112 10.205084 6.993883 5.669940 7.838198 5.133982 9.219184 2.731177 2.178476 1.102988 6.936534 7.697417 6.038411 5.035503 7.405684 8.118409 5.025315 6.042705 9.759101 9.175338 4.493188 3.102266 2.544814 10.040396 10.540963 1.784502 1.795571 0.000000 C8H18N2O 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 0 140.09839999999997 AuxInfo=1/0/N:11,10,4,6,5,8,7,9,3,2,1/CRV:8.3,11.1/rA:29O1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s3s6;s1s2;s9;s10;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s2;s10;s10;s3;s3;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9673397 0.2743136 0.2667544 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= 5253 NPrTT= 25936 LenC2= 4672 LenP2D= 15482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.87D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -499.390959788955 -499.324397135938 0.066562653017 -499.573848415139 -0.249451279201 -499.585086191556 -0.011237776417 -499.715838142643 -0.130751951087 -499.723199147268 -0.007361004625 -499.723602534117 -0.000403386849 -499.723665146144 -0.000062612026 -499.723668564376 -0.000003418233 -499.723788781841 -0.000120217465 -499.723788842493 -0.000000060651 -499.723788879442 -0.000000036950 -499.723788896830 -0.000000017388 -499.723788905008 -0.000000008178 -499.723788905256 -0.000000000248 -499.723788905267 -0.000000000011 -499.723788905264 0.000000000003 -499.723788905 17 4.971360798255e+02 -2.366047083465e+03 7.680899074519e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 939524096 MDV= 881856995 LenX= 881856995 LenY= 881835238 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179201. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 1.00D+02 3.90D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 1.62D+01 1.20D+00. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 2.89D-02 1.78D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 9.70D-06 4.50D-04. 37 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 2.72D-10 1.28D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 8.69D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 388 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.950 -4.258 92.107 -0.539 4.431 91.531 163.303 -8.083 149.997 -4.709 22.874 172.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT894.900S 2017-10-21T10:01:03.000+02:00 -18.72249 -14.02315 -13.96588 -9.99196 -9.92969 -9.91379 -9.90689 -9.89369 -9.89333 -9.88745 -9.88333 -0.93555 -0.83709 -0.79160 -0.72190 -0.69999 -0.66270 -0.60785 -0.56908 -0.53969 -0.52533 -0.51952 -0.45058 -0.44690 -0.42170 -0.41502 -0.40566 -0.38729 -0.37752 -0.37197 -0.34746 -0.34531 -0.32908 -0.32455 -0.32090 -0.30980 -0.30384 -0.29352 -0.29168 -0.28762 -0.27900 -0.21125 -0.19408 -0.16801 -0.01473 0.04990 0.06488 0.08511 0.09634 0.10698 0.11157 0.11547 0.12387 0.13013 0.14690 0.15130 0.15308 0.16070 0.16736 0.17344 0.17822 0.18112 0.18568 0.18937 0.19383 0.19754 0.20878 0.21225 0.22982 0.23624 0.23905 0.24891 0.26244 0.26821 0.27704 0.30236 0.30288 0.30369 0.32057 0.32324 0.33165 0.33572 0.35084 0.37690 0.39235 0.40248 0.41591 0.42687 0.43382 0.44260 0.45369 0.46607 0.47985 0.49338 0.50772 0.52961 0.55316 0.60005 0.62288 0.65282 0.68095 0.68764 0.70565 0.75189 0.79171 0.83003 0.83551 0.85340 0.89192 0.92267 0.92409 0.94944 0.96082 0.96375 0.99286 1.00019 1.01112 1.01637 1.02566 1.08328 1.09607 1.09904 1.11096 1.13334 1.14831 1.15249 1.16507 1.19189 1.23989 1.25218 1.32454 1.35376 1.46435 1.54323 1.70549 22.41382 22.48774 22.56757 22.57917 22.61346 22.64288 22.66419 22.67688 31.47347 31.48993 41.57030 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 O N N C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276960 -0.364723 -0.545909 -0.349260 -0.353652 -0.367548 -0.394879 -0.412746 0.254045 -0.500355 -0.665833 0.198812 0.183947 0.183899 0.228256 0.193114 0.184229 0.249773 0.213960 0.205194 0.209009 0.290171 0.199217 0.236481 0.262108 0.259764 0.213492 0.212246 0.254149 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.276960 -0.074553 -0.024038 0.033499 0.058503 0.009795 0.068854 0.001457 0.254045 -0.064657 0.014054 0.00000 -2.91806403e-01 -4.44107643e-01 -1.60401196e+00 1.32949550e+02 -4.25826932e+00 9.21074043e+01 -5.39044330e-01 4.43083651e+00 9.15311372e+01 -12.7553 -2.3417 -0.0006 0.0004 0.0005 6.6396 20.2198 33.8748 44.3518 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1051 33.7798 44.0472 60.6251 65.1930 111.2248 125.1450 137.7102 202.3417 226.1511 244.1640 269.7474 277.3730 306.5082 408.0894 435.4851 487.5332 548.8697 597.1032 611.9660 675.5390 726.8070 745.4933 790.7302 794.7226 858.2624 933.2823 975.5561 990.5511 1016.5919 1021.8893 1048.7425 1067.3046 1071.9714 1077.4305 1098.2650 1103.6001 1158.5394 1208.3882 1227.7492 1231.9474 1264.5424 1276.8180 1285.2302 1294.0723 1303.8148 1332.9884 1334.3163 1346.6981 1352.1302 1369.1713 1386.6186 1446.7189 1450.3765 1455.6342 1463.2045 1470.5341 1471.5662 1482.4202 1487.1480 1490.0068 1619.1046 1643.7991 2950.5957 2955.5599 2971.6679 2979.0672 2980.1896 2990.6024 2991.6629 2993.9009 3011.9033 3033.8263 3037.2431 3046.7141 3072.1332 3086.5418 3103.2571 3449.8566 3555.2515 3575.6805 3.5837 4.5379 1.7935 2.8627 2.8371 1.8736 3.0848 2.1577 1.2346 2.3999 3.6148 1.1430 2.5386 3.7787 3.4287 2.4686 2.2873 1.3694 2.8433 1.6102 3.0979 1.0691 1.1690 1.4112 1.3354 1.8660 1.3688 3.8009 3.9206 2.2377 1.2442 1.9315 2.9574 2.8046 2.0778 3.8433 2.5673 1.6925 1.7039 1.3672 1.3728 1.2692 1.2803 1.0422 1.2770 1.1366 1.1803 1.6017 1.3753 1.4672 1.3460 1.1972 1.1205 1.0983 1.0806 1.0726 1.0924 1.0581 1.1697 1.1692 1.4252 6.1107 1.0886 1.0591 1.0592 1.0631 1.0611 1.0586 1.0867 1.0380 1.0703 1.1002 1.1008 1.1009 1.1043 1.1035 1.1007 1.1003 1.0445 1.0777 1.0973 0.0009 0.0031 0.0021 0.0062 0.0071 0.0137 0.0285 0.0241 0.0298 0.0723 0.1270 0.0490 0.1151 0.2092 0.3364 0.2758 0.3203 0.2431 0.5973 0.3553 0.8330 0.3327 0.3828 0.5199 0.4969 0.8098 0.7025 2.1313 2.2665 1.3625 0.7655 1.2517 1.9849 1.8988 1.4211 2.7313 1.8422 1.3384 1.4659 1.2143 1.2276 1.1957 1.2297 1.0143 1.2600 1.1384 1.2356 1.6801 1.4696 1.5804 1.4866 1.3563 1.3817 1.3613 1.3491 1.3530 1.3918 1.3500 1.5145 1.5235 1.8643 9.4382 1.7331 5.4327 5.4516 5.5314 5.5482 5.5393 5.7263 5.4737 5.6522 5.8802 5.9695 5.9838 6.0395 6.1364 6.1780 6.2430 7.3242 8.0256 8.2661 2.2420 6.4127 3.2624 0.1503 0.9571 2.0188 2.6138 0.3569 1.8604 4.4330 1.3488 49.7913 10.9365 15.5434 0.9183 10.8070 42.0646 95.9709 16.1424 307.7300 1.2151 11.1016 0.9155 4.5775 5.8028 3.5619 3.9343 14.7581 6.4280 2.8586 0.8256 12.5987 12.8624 7.7881 1.8152 16.3251 0.1435 4.1684 56.2250 3.0352 34.0669 11.9054 7.1754 0.5590 0.5897 17.5293 0.3545 18.3664 1.6946 4.9081 1.8388 19.3770 26.6880 13.7828 4.0694 0.7613 16.5856 9.6327 25.9196 36.0698 156.6883 143.7224 32.1942 1.9934 32.6373 26.3798 74.4885 34.0888 8.4981 35.4174 51.7761 8.0652 18.5588 2.3922 114.8660 36.1473 45.2253 23.3293 1.4275 12.5044 0.1020 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.16 0.04 -0.03 -0.04 -0.11 0.01 -0.12 0.14 0.06 -0.04 -0.07 -0.04 -0.05 -0.10 -0.02 -0.08 0.00 0.01 -0.02 -0.14 -0.05 -0.07 0.06 0.01 0.05 -0.01 0.02 0.03 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