Gaussian 09 GINC-KIMIK2019 CBGUSER 000013698 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s3;s2s4;s2;s3;s4;s6;s6;s7;s8s11;s9;s10;s13s14;s1;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12475.inp" -scrdir="/scratch/" chk=000013698.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000013698 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 2 3 16 5 6 4 7 5 8 17 9 10 11 18 12 19 13 20 14 21 12 22 23 15 24 15 25 26 1.3692 1.3767 1.0109 1.3759 1.4429 1.3965 1.3993 1.423 1.409 1.0821 1.3946 1.3948 1.3979 1.0848 1.3994 1.0862 1.3948 1.0872 1.3949 1.087 1.3935 1.0871 1.0868 1.3948 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 4 3 3 5 2 2 4 2 2 9 3 3 11 4 4 12 6 6 13 6 6 14 7 7 12 8 8 11 9 9 15 10 10 15 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 16 16 5 6 6 4 7 7 5 8 8 4 17 17 9 10 10 11 18 18 12 19 19 13 20 20 14 21 21 12 22 22 11 23 23 15 24 24 15 25 25 14 26 26 110.1794 125.724 124.0894 107.9192 121.9982 130.0825 107.1111 130.2202 122.6687 107.0669 118.7635 134.1696 107.7235 126.2211 126.0547 119.9575 120.0153 120.0272 117.5448 121.4729 120.9823 119.201 120.7848 120.0141 119.9935 121.5812 118.4237 119.9778 121.9153 118.1013 121.035 119.3991 119.5659 120.7869 119.5222 119.6909 119.9981 120.0191 119.9828 120.0011 120.0237 119.9749 120.0023 120.0006 119.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 16 16 2 2 16 16 1 1 6 6 1 1 5 5 1 1 7 7 1 1 4 4 3 3 8 8 3 3 5 5 2 2 10 10 2 2 9 9 3 3 18 18 4 4 19 19 6 6 20 20 6 6 21 21 7 7 22 22 9 9 24 24 10 10 25 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 5 6 5 6 4 7 4 7 4 17 4 17 9 10 9 10 5 8 5 8 11 18 11 18 2 17 2 17 12 19 12 19 13 20 13 20 14 21 14 21 12 22 12 22 11 23 11 23 15 24 15 24 15 25 15 25 8 23 8 23 14 26 14 26 13 26 13 26 0.0017 179.957 -179.0506 0.9047 -0.004 -179.9972 179.067 -0.9262 0.0013 -179.7065 -179.9491 0.3431 -149.9543 30.0894 29.9901 -149.9662 0.0047 -179.9955 179.9985 -0.0017 179.9935 -0.0129 0.0012 179.9948 -0.0037 179.7047 179.9965 -0.2951 0.007 -179.9957 -179.9932 0.0041 -179.951 0.5191 0.0052 -179.5246 179.9554 0.8279 -0.0008 -179.1283 -0.0062 -179.9963 -179.9998 0.01 -0.012 -179.9987 179.9906 0.004 -0.0063 -179.9007 179.5382 -0.3561 -0.0025 -179.8099 179.158 -0.6495 0.0118 179.9984 -179.9981 -0.0115 0.003 179.9809 179.8974 -0.1247 0.0014 -179.9766 179.8089 -0.169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5772 LenP2D= 19793. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.33D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.01862 0.01935 0.01957 0.02006 0.02020 0.02034 0.02057 0.02081 0.02107 0.02117 0.02129 0.02136 0.02151 0.02157 0.02157 0.02157 0.02158 0.02160 0.02164 0.02177 0.02205 0.03381 0.13518 0.15907 0.15950 0.15993 0.15999 0.16000 0.16000 0.16000 0.16006 0.16025 0.16144 0.21974 0.22003 0.22020 0.22521 0.23403 0.23564 0.24173 0.24655 0.24744 0.25192 0.35141 0.35158 0.35181 0.35234 0.35258 0.35267 0.35275 0.35394 0.35475 0.35743 0.38824 0.39013 0.39637 0.41479 0.42174 0.42433 0.44176 0.45086 0.45464 0.45860 0.46070 0.46352 0.46444 0.46557 0.47140 0.47723 0.49648 0.51476 RFO step: Lambda=-5.57170993D-07. 1 2 0.00119451 0.00000084 0.00000359 0.00000355 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.66858 2.64111 1.92275 2.65179 2.77654 2.72707 2.66831 2.72685 2.68633 2.05746 2.69162 2.69235 2.66441 2.07085 2.66018 2.07050 2.66199 2.06996 2.66602 2.07308 2.69809 2.07064 2.07055 2.67553 2.07065 2.67184 2.07071 2.06984 1.91799 2.17466 2.18490 1.88403 2.12547 2.27363 1.86939 2.27715 2.13663 1.86776 2.07467 2.34076 1.88554 2.18992 2.20676 2.09929 2.12222 2.06167 2.04886 2.12463 2.10969 2.07580 2.10306 2.10432 2.10998 2.08163 2.09138 2.11035 2.09763 2.07447 2.11551 2.08487 2.08281 2.11484 2.09053 2.07782 2.10166 2.08810 2.09337 2.10019 2.08855 2.09437 2.08245 2.10054 2.10019 -0.00869 -3.13984 -3.04126 0.11077 0.01133 -3.12625 3.04311 -0.09447 0.00244 -3.09448 3.13240 0.03548 -2.78970 0.35146 0.36491 -2.77711 -0.00956 3.13179 3.12842 -0.01342 -3.13803 0.00014 0.00811 -3.13691 0.00438 3.10075 -3.13691 -0.04054 0.00993 -3.13496 -3.13199 0.00631 -3.13985 0.02315 0.00216 -3.11803 -3.13396 0.04930 0.00721 -3.09271 0.00034 3.14016 -3.13786 0.00196 -0.00190 3.13935 -3.14020 0.00105 -0.01010 -3.13978 3.10997 -0.01972 -0.00871 -3.13761 3.09176 -0.03714 -0.00343 3.13850 3.13993 -0.00133 0.00861 -3.13468 3.13826 -0.00504 0.00071 -3.13917 3.12958 -0.01031 -0.00029 0.00022 0.00001 0.00001 0.00012 -0.00011 -0.00004 0.00010 0.00001 -0.00003 -0.00014 -0.00006 0.00005 0.00000 0.00002 0.00000 0.00008 0.00000 0.00006 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00008 -0.00006 0.00007 0.00003 -0.00010 0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00006 -0.00005 0.00003 -0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00000 0.00004 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00001 0.00001 0.00022 0.00023 -0.00018 0.00015 0.00017 0.00007 0.00000 -0.00009 -0.00011 0.00003 -0.00001 0.00015 -0.00003 0.00020 -0.00005 0.00022 -0.00003 -0.00002 0.00001 -0.00002 0.00004 -0.00003 0.00004 -0.00003 0.00002 0.00006 0.00043 -0.00060 0.00004 0.00020 -0.00025 0.00001 -0.00009 0.00009 0.00006 0.00005 -0.00011 -0.00017 0.00045 -0.00023 0.00008 -0.00013 0.00005 -0.00010 0.00004 0.00006 -0.00012 0.00017 -0.00006 0.00002 0.00057 -0.00059 0.00001 0.00052 -0.00051 0.00002 -0.00022 0.00020 0.00006 -0.00032 0.00026 -0.00006 0.00009 -0.00003 -0.00005 0.00008 -0.00003 0.00003 -0.00002 -0.00001 -0.00069 -0.00060 -0.00013 -0.00004 0.00024 -0.00021 -0.00027 -0.00072 0.00085 -0.00033 0.00076 -0.00042 0.00017 0.00012 0.00028 0.00022 0.00028 -0.00002 0.00069 0.00039 0.00004 0.00021 -0.00048 -0.00030 -0.00070 0.00052 -0.00033 0.00089 -0.00004 0.00007 -0.00044 -0.00034 0.00002 -0.00047 0.00008 -0.00042 -0.00003 -0.00077 -0.00008 -0.00082 0.00024 0.00012 0.00006 -0.00005 -0.00019 -0.00002 -0.00030 -0.00013 -0.00004 0.00013 0.00047 0.00065 0.00005 0.00013 0.00081 0.00089 0.00009 -0.00008 0.00021 0.00004 0.00001 -0.00001 -0.00017 -0.00018 -0.00001 0.00000 -0.00010 -0.00008 -0.00048 0.00048 0.00001 -0.00015 0.00016 -0.00016 -0.00020 0.00014 -0.00003 -0.00010 -0.00030 -0.00009 0.00010 -0.00001 -0.00007 0.00001 0.00005 0.00001 0.00000 -0.00002 -0.00014 0.00000 0.00005 -0.00004 0.00001 -0.00009 0.00002 0.00001 -0.00015 0.00029 -0.00012 0.00017 0.00007 -0.00024 0.00009 -0.00008 0.00000 -0.00018 0.00006 0.00012 0.00007 0.00016 -0.00020 0.00005 -0.00006 0.00001 -0.00002 -0.00003 0.00005 -0.00001 0.00015 -0.00013 -0.00006 -0.00007 0.00012 0.00008 -0.00017 0.00008 0.00003 0.00002 -0.00005 -0.00005 -0.00001 0.00006 0.00014 -0.00019 0.00006 -0.00002 -0.00007 0.00009 -0.00012 0.00008 0.00004 -0.00033 0.00040 -0.00050 0.00022 0.00018 -0.00035 0.00039 -0.00015 0.00034 -0.00026 -0.00046 -0.00107 -0.00239 -0.00184 -0.00149 -0.00094 0.00003 -0.00053 0.00051 -0.00004 0.00096 0.00042 0.00036 -0.00018 -0.00023 0.00039 0.00045 0.00107 -0.00036 0.00016 -0.00110 -0.00058 -0.00005 0.00055 -0.00058 0.00003 -0.00088 -0.00035 -0.00035 0.00018 -0.00027 -0.00039 0.00027 0.00015 0.00045 0.00023 -0.00007 -0.00029 0.00114 0.00031 0.00053 -0.00030 0.00072 0.00034 0.00019 -0.00019 -0.00013 0.00009 -0.00001 0.00021 -0.00076 -0.00070 0.00007 0.00012 -0.00016 -0.00022 0.00022 0.00016 -0.00073 0.00047 0.00001 0.00007 0.00039 -0.00034 -0.00005 0.00031 0.00004 -0.00011 -0.00039 -0.00020 0.00013 -0.00002 0.00009 -0.00002 0.00025 -0.00004 0.00022 -0.00006 -0.00016 0.00000 0.00003 0.00000 -0.00002 -0.00005 -0.00001 0.00003 -0.00008 0.00074 -0.00069 0.00021 0.00027 -0.00049 0.00009 -0.00017 0.00008 -0.00012 0.00011 0.00001 -0.00010 0.00061 -0.00043 0.00013 -0.00018 0.00005 -0.00012 0.00001 0.00010 -0.00013 0.00032 -0.00019 -0.00004 0.00050 -0.00047 0.00009 0.00035 -0.00043 0.00005 -0.00020 0.00015 0.00001 -0.00033 0.00032 0.00007 -0.00010 0.00003 -0.00007 0.00002 0.00006 -0.00009 0.00006 0.00003 -0.00101 -0.00021 -0.00061 0.00019 0.00042 -0.00057 0.00013 -0.00086 0.00119 -0.00060 0.00030 -0.00149 -0.00221 -0.00172 -0.00121 -0.00073 0.00031 -0.00055 0.00120 0.00034 0.00100 0.00064 -0.00012 -0.00049 -0.00093 0.00091 0.00012 0.00196 -0.00041 0.00022 -0.00155 -0.00092 -0.00003 0.00008 -0.00050 -0.00039 -0.00091 -0.00112 -0.00043 -0.00064 -0.00003 -0.00027 0.00033 0.00009 0.00027 0.00021 -0.00037 -0.00042 0.00110 0.00045 0.00100 0.00035 0.00077 0.00047 0.00100 0.00070 -0.00004 0.00001 0.00019 0.00025 -0.00075 -0.00071 -0.00010 -0.00006 -0.00018 -0.00021 0.00012 0.00008 2.66785 2.64158 1.92277 2.65186 2.77694 2.72673 2.66827 2.72716 2.68637 2.05735 2.69123 2.69214 2.66454 2.07083 2.66026 2.07048 2.66224 2.06993 2.66624 2.07302 2.69793 2.07065 2.07058 2.67553 2.07063 2.67178 2.07071 2.06987 1.91790 2.17540 2.18421 1.88424 2.12574 2.27314 1.86948 2.27698 2.13671 1.86764 2.07478 2.34077 1.88544 2.19053 2.20633 2.09942 2.12204 2.06172 2.04874 2.12464 2.10980 2.07567 2.10338 2.10413 2.10995 2.08213 2.09091 2.11044 2.09798 2.07404 2.11556 2.08467 2.08296 2.11485 2.09020 2.07814 2.10173 2.08800 2.09340 2.10012 2.08856 2.09443 2.08236 2.10060 2.10022 -0.00970 -3.14005 -3.04188 0.11096 0.01175 -3.12682 3.04324 -0.09533 0.00363 -3.09508 3.13270 0.03399 -2.79191 0.34974 0.36369 -2.77784 -0.00925 3.13124 3.12962 -0.01307 -3.13703 0.00078 0.00799 -3.13739 0.00346 3.10167 -3.13679 -0.03858 0.00952 -3.13474 -3.13354 0.00539 -3.13988 0.02323 0.00166 -3.11842 -3.13487 0.04818 0.00678 -3.09336 0.00031 3.13990 -3.13753 0.00206 -0.00164 3.13956 -3.14057 0.00063 -0.00901 -3.13934 3.11096 -0.01937 -0.00794 -3.13714 3.09276 -0.03644 -0.00348 3.13851 3.14012 -0.00108 0.00787 -3.13540 3.13816 -0.00510 0.00054 -3.13939 3.12970 -0.01023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000045 0.006850 0.001194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.742434e-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 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 2 3 16 5 6 4 7 5 8 17 9 10 11 18 12 19 13 20 14 21 12 22 23 15 24 15 25 26 1.4122 1.3976 1.0175 1.4033 1.4693 1.4431 1.412 1.443 1.4215 1.0888 1.4243 1.4247 1.4099 1.0958 1.4077 1.0957 1.4087 1.0954 1.4108 1.097 1.4278 1.0957 1.0957 1.4158 1.0957 1.4139 1.0958 1.0953 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 1 1 5 1 1 4 3 3 5 2 2 4 2 2 9 3 3 11 4 4 12 6 6 13 6 6 14 7 7 12 8 8 11 9 9 15 10 10 15 13 13 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 3 16 16 5 6 6 4 7 7 5 8 8 4 17 17 9 10 10 11 18 18 12 19 19 13 20 20 14 21 21 12 22 22 11 23 23 15 24 24 15 25 25 14 26 26 109.8926 124.5988 125.1858 107.947 121.7803 130.2694 107.1084 130.4712 122.42 107.0148 118.8696 134.1155 108.0332 125.4734 126.4383 120.2806 121.5944 118.125 117.3908 121.7323 120.8766 118.9346 120.4964 120.5687 120.893 119.2687 119.827 120.9141 120.1855 118.8583 121.2098 119.454 119.3361 121.1713 119.7785 119.0502 120.4162 119.6391 119.9412 120.3323 119.665 119.9987 119.3157 120.3522 120.3321 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 3 3 16 16 2 2 16 16 1 1 6 6 1 1 5 5 1 1 7 7 1 1 4 4 3 3 8 8 3 3 5 5 2 2 10 10 2 2 9 9 3 3 18 18 4 4 19 19 6 6 20 20 6 6 21 21 7 7 22 22 9 9 24 24 10 10 25 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 2 3 3 3 3 5 5 5 5 6 6 6 6 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 5 6 5 6 4 7 4 7 4 17 4 17 9 10 9 10 5 8 5 8 11 18 11 18 2 17 2 17 12 19 12 19 13 20 13 20 14 21 14 21 12 22 12 22 11 23 11 23 15 24 15 24 15 25 15 25 8 23 8 23 14 26 14 26 13 26 13 -0.4979 -179.8998 -174.2515 6.3467 0.6489 -179.121 174.3575 -5.4124 0.1398 -177.3006 179.4735 2.033 -159.838 20.1374 20.9077 -159.1168 -0.5476 179.4385 179.2451 -0.7688 -179.7957 0.008 0.4648 -179.7315 0.2512 177.6602 -179.7319 -2.3229 0.5688 -179.6199 -179.4497 0.3616 -179.9 1.3264 0.1237 -178.6499 -179.5628 2.8246 0.4132 -177.1994 0.0196 179.9181 -179.7859 0.1126 -0.1091 179.8714 -179.9202 0.0603 -0.5788 -179.8964 178.1879 -1.1296 -0.4988 -179.7719 177.145 -2.1281 -0.1968 179.8226 179.9046 -0.076 0.4935 -179.6042 179.809 -0.2887 0.0409 -179.8614 179.3116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s3;s2s4;s2;s3;s4;s6;s6;s7;s8s11;s9;s10;s13s14;s1;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.369221 0.000000 1.376730 2.251818 0.000000 2.230942 2.260497 1.396541 0.000000 2.219681 1.375858 2.267520 1.422974 0.000000 2.459813 1.442943 3.624286 3.680536 2.555715 0.000000 2.518188 3.621657 1.399281 2.453149 3.611760 4.936089 0.000000 3.557532 3.655257 2.414434 1.409038 2.608522 5.052453 2.830448 0.000000 3.666744 2.456994 4.670722 4.415445 3.084964 1.394620 6.031734 5.665852 0.000000 2.931761 2.457852 4.260387 4.652817 3.732047 1.394785 5.396435 6.050411 2.416027 0.000000 3.722858 4.597251 2.391897 2.800275 4.193929 6.004529 1.397885 2.428233 6.973465 6.618058 0.000000 4.121351 4.612572 2.763784 2.422339 3.812377 6.054217 2.429890 1.399405 6.822938 6.893021 1.393467 0.000000 4.836071 3.735297 5.959584 5.792489 4.461085 2.415641 7.291270 7.054267 1.394813 2.789856 8.304045 8.204858 0.000000 4.305569 3.735864 5.643785 5.975447 4.930789 2.415680 6.775169 7.366753 2.789658 1.394914 8.007966 8.263287 2.415992 0.000000 5.092534 4.232275 6.366695 6.454267 5.224826 2.789332 7.610721 7.800381 2.415830 2.416098 8.758205 8.842180 1.394774 1.394941 0.000000 1.010865 2.124361 2.115957 3.202977 3.195813 2.753753 2.856280 4.469695 4.047816 2.766567 4.211371 4.855196 5.026032 4.065723 5.033247 0.000000 3.266634 2.196247 3.314085 2.237947 1.082122 2.953440 4.611019 3.044697 3.026069 4.237212 5.023836 4.399374 4.338658 5.255572 5.296748 4.210426 0.000000 2.857435 4.155169 2.172532 3.436451 4.436257 5.306623 1.084827 3.915274 6.500918 5.521974 2.166149 3.415527 7.661823 6.850865 7.812792 2.805652 5.486410 0.000000 4.406245 4.221184 3.407077 2.175319 2.957792 5.512151 3.916595 1.086236 5.907335 6.626412 3.409392 2.158467 7.276016 7.871083 8.152832 5.372018 3.003290 5.001417 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.03678 -9.93325 -9.92748 -9.91942 -9.90841 -9.90783 -9.90641 -9.90504 -9.90494 -9.89744 -9.89288 -9.89176 -9.89174 -9.88751 -9.88161 -0.91576 -0.79519 -0.76761 -0.72163 -0.70479 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0.29164 0.08184 0.56503 0.08957 -0.06940 -0.30222 0.15700 -0.10338 -0.52215 -1.04204 -0.45843 -0.02342 0.01302 0.09353 0.02941 -0.16317 0.23464 -2.21437 -1.12491 1.24794 0.93669 1.01891 -0.32787 3.07346 -0.01448 0.16893 0.47340 -0.07607 -2.34190 0.16454 -0.05425 -0.05858 0.10222 0.02943 -0.00229 -0.00687 -0.08337 -0.01651 0.00571 -0.02921 0.07152 0.05280 0.00244 -0.01566 0.00014 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.15906 0.83112 0.82561 0.72336 0.98835 1.01026 1.15692 0.14943 0.18258 0.44310 1.17427 0.81392 0.76366 0.28783 0.92724 0.85842 0.83989 -0.13318 -0.07165 0.20930 1.17425 0.81388 0.76225 0.27483 0.85080 0.94186 0.83987 -0.01678 -0.02075 0.18883 1.17425 0.81390 0.75591 0.36574 0.93783 0.90791 0.81426 -0.13127 -0.15793 0.20194 1.17420 0.81405 0.73536 0.56962 0.89827 0.93655 0.84450 0.08592 0.22982 0.26306 1.17427 0.81380 0.75738 0.40605 0.92168 0.92668 0.80094 -0.09512 -0.20634 0.15096 1.17429 0.81413 0.74563 0.51754 0.91515 0.93071 0.80448 0.03196 0.19193 0.25659 1.17435 0.81405 0.74979 0.54902 0.91602 0.93691 0.77487 0.06124 0.21160 0.24730 1.17433 0.81397 0.75210 0.54647 0.93247 0.92306 0.78251 0.07099 0.18299 0.22313 1.17432 0.81399 0.74954 0.53107 0.93340 0.91751 0.79267 0.11145 0.16062 0.23453 1.17437 0.81415 0.75445 0.50969 0.92959 0.92027 0.77831 0.07817 0.02071 0.24107 1.17436 0.81414 0.75274 0.50742 0.93584 0.91357 0.78294 0.13094 -0.00026 0.24307 1.17438 0.81409 0.75540 0.51327 0.93205 0.92196 0.77085 0.02608 0.10669 0.22906 1.17438 0.81410 0.75522 0.51552 0.92823 0.92429 0.77220 0.01268 0.12403 0.22608 1.17438 0.81413 0.75580 0.51018 0.94619 0.90437 0.77586 0.15417 -0.00314 0.21248 0.49745 0.18988 0.51723 0.22082 0.52046 0.24576 0.52074 0.23861 0.51949 0.23084 0.52187 0.24914 0.52018 0.25319 0.52035 0.25302 0.52053 0.24614 0.52085 0.24700 0.52024 0.24431 -1.5769 1.3418 0.3485 2.0997 -78.7981 -73.8670 -93.6533 0.4941 -0.1798 0.2106 3.3081 8.2391 -11.5472 0.4941 -0.1798 0.2106 -21.6966 4.7977 0.4062 -1.7258 -0.8817 1.4186 -2.2097 0.6078 0.9024 14.0432 -4135.7987 -583.8668 -150.4415 0.7075 -6.7624 1.6784 4.8131 0.1197 -0.2414 -797.6539 -886.3649 -139.2328 -13.3681 0.7362 0.5162 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s3;s2s4;s2;s3;s4;s6;s6;s7;s8s11;s9;s10;s13s14;s1;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.412152 0.000000 1.397616 2.300132 0.000000 2.285289 2.303270 1.443103 0.000000 2.276963 1.403267 2.320224 1.442985 0.000000 2.517631 1.469283 3.695105 3.748880 2.606410 0.000000 2.551256 3.685014 1.412011 2.502240 3.672932 5.022762 0.000000 3.621357 3.710112 2.466631 1.421543 2.637952 5.132282 2.886991 0.000000 3.783932 2.509588 4.789058 4.496670 3.126491 1.424342 6.171975 5.751121 0.000000 2.989401 2.526271 4.352889 4.775375 3.846910 1.424728 5.499041 6.190178 2.443728 0.000000 3.763976 4.659460 2.411128 2.834563 4.245997 6.092240 1.409945 2.469972 7.102986 6.736533 0.000000 4.175332 4.669092 2.799571 2.436954 3.846747 6.136889 2.472388 1.407705 6.925853 7.026351 1.427766 0.000000 4.963154 3.805510 6.090497 5.891216 4.525746 2.464430 7.444981 7.156340 1.408662 2.819617 8.448083 8.323488 0.000000 4.389291 3.818771 5.755730 6.109004 5.052953 2.466876 6.898980 7.516245 2.821342 1.410796 8.144258 8.409570 2.442103 0.000000 5.216167 4.326019 6.505522 6.587479 5.336061 2.856800 7.767262 7.942925 2.451196 2.450323 8.915617 8.991390 1.415828 1.413875 0.000000 1.017478 2.158977 2.151149 3.267603 3.252100 2.796476 2.911900 4.547786 4.157963 2.788450 4.275184 4.930659 5.147254 4.121593 5.141302 0.000000 3.327586 2.219871 3.375893 2.265810 1.088761 2.994221 4.682078 3.082844 3.027520 4.351543 5.088067 4.443611 4.368991 5.374861 5.390777 4.268134 0.000000 2.898489 4.233265 2.195978 3.500334 4.513367 5.407201 1.095847 3.982822 6.666566 5.622422 2.185102 3.468226 7.841686 6.976864 7.984614 2.872478 5.571477 0.000000 4.476612 4.274766 3.467932 2.191369 2.983468 5.588625 3.982611 1.095660 5.971614 6.772582 3.463893 2.179658 7.357557 8.024040 8.286746 5.453364 3.036568 5.078422 0.000000 4.086208 2.718972 4.826162 4.232918 2.826879 2.180408 6.222019 5.323388 1.095378 3.437613 6.972559 6.594265 2.172354 3.916494 3.441448 4.656677 2.420261 6.862353 5.374047 0.000000 2.698368 2.763289 4.048128 4.759776 4.124353 2.192039 4.999685 6.150074 3.444882 1.097027 6.313955 6.797206 3.915757 2.165127 3.435068 2.225147 4.823830 4.955497 6.867391 4.354792 0.000000 4.695791 5.696447 3.409679 3.930068 5.340029 7.104445 2.169779 3.452205 8.158043 7.656693 1.095736 2.184516 9.486878 9.061073 9.898069 5.068738 6.180461 2.511161 4.355434 8.052450 7.145569 0.000000 5.270096 5.711730 3.894988 3.433092 4.783217 7.173062 3.452535 2.171227 7.889156 8.101037 2.181353 1.095686 9.294331 9.477199 10.019194 6.021470 5.241350 4.357717 2.509108 7.476395 7.884242 2.496644 0.000000 5.915399 4.678915 6.956399 6.600880 5.190564 3.452737 8.333878 7.774972 2.170631 3.915345 9.257064 9.013091 1.095741 3.436774 2.180330 6.167158 4.837115 8.794630 7.846480 2.495438 5.011458 10.315558 9.932688 0.000000 5.043860 4.697065 6.428552 6.942591 5.992077 3.455145 7.450737 8.355488 3.917086 2.172855 8.758363 9.152633 3.437481 1.095773 2.179217 4.596587 6.387872 7.385690 8.931156 5.012259 2.482870 9.609701 10.233803 4.345937 0.000000 6.288005 5.421322 7.592244 7.679387 6.412054 3.952113 8.838421 9.028218 3.443999 3.443614 10.003153 10.086161 2.184385 2.182410 1.095314 6.156134 6.410432 9.017586 9.346248 4.345931 4.337481 10.977792 11.111861 2.516209 2.514907 0.000000 2.2500325 0.2900703 0.2588403 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5753 LenP2D= 19654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.89D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.808600592169 -593.881454438497 -0.072853846327 -593.986224469108 -0.104770030611 -593.606386046873 0.379838422235 -593.996109077832 -0.389723030958 -594.039939682440 -0.043830604608 -594.040282719337 -0.000343036897 -594.040306319222 -0.000023599886 -594.040309981201 -0.000003661979 -594.040251715956 0.000058265245 -594.040251761546 -0.000000045590 -594.040251884205 -0.000000122659 -594.040251972652 -0.000000088447 -594.040251976344 -0.000000003692 -594.040251976485 -0.000000000141 -594.040251976525 -0.000000000040 -594.040251976529 -0.000000000004 -594.040251977 17 5.919440298055e+02 -3.095993518040e+03 1.051974441937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.20409932e-01 5.27903881e-01 1.37129837e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.003190737 0.032812199 0.003847402 -0.012112655 -0.009465641 -0.000349336 0.008792492 0.025601931 0.004631531 0.010822182 -0.026846949 -0.005470977 0.000707304 -0.026470376 -0.002627717 0.014034531 -0.000925704 -0.000740290 0.000107319 0.006360502 0.001711568 0.003685703 -0.006839168 -0.001718458 -0.008488197 -0.015272424 0.003302760 -0.007822689 0.014829124 -0.001832916 0.003934714 0.020638171 0.004423999 0.002222589 -0.021086900 -0.004387568 -0.002898738 -0.009049677 0.001993020 -0.003673917 0.009409740 -0.002220884 -0.015205178 0.001628411 -0.000120038 -0.003759461 0.004605596 0.002191167 -0.002280140 -0.003609970 -0.001862765 -0.000010957 0.007495800 0.001596331 -0.000123116 -0.006401241 -0.001419308 0.005994065 -0.002438154 0.001494381 0.005678415 0.003228474 -0.002791868 0.004785108 0.003620423 0.000725709 0.005399816 -0.002594897 -0.000514138 -0.003352092 -0.005219146 0.001973730 -0.003009471 0.005542388 -0.001930154 -0.006618365 0.000447488 0.000094819 0.032812199 0.009057926 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -594.051007652849 -594.051233021550 -0.000225368701 -594.051233066253 -0.000000044703 -594.051233822385 -0.000000756131 -594.051240052810 -0.000006230425 -594.051240106248 -0.000000053439 -594.051240195051 -0.000000088802 -594.051240289904 -0.000000094854 -594.051240297195 -0.000000007291 -594.051240297401 -0.000000000206 -594.051240297411 -0.000000000010 -594.051240297433 -0.000000000023 -594.051240297 12 5.909181131676e+02 -3.066914080943e+03 1.038039342387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.041664 -9.943785 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0.457257 0.468715 0.472517 0.483444 0.503811 0.523118 0.527522 0.557280 0.575649 0.581054 0.588163 0.614369 0.620788 0.625422 0.641360 0.656273 0.674659 0.688743 0.699964 0.718540 0.739997 0.770649 0.800673 0.844471 0.873871 0.897816 0.916853 0.929308 0.940901 0.942082 0.973120 0.985529 0.993193 1.015510 1.034578 1.067130 1.093494 1.122149 1.141075 1.156331 1.193177 1.193738 1.201421 1.266315 1.291314 1.298808 1.358928 1.457548 1.477738 1.491870 22.263471 22.412164 22.501617 22.540395 22.548548 22.580222 22.602772 22.640001 22.674620 22.678461 22.700810 22.749771 22.774057 22.793840 31.519362 22.044907 15.955346 15.954071 15.954208 15.954659 15.955860 15.955562 15.956161 15.954660 15.955285 15.953558 15.956708 15.955298 15.956463 15.953809 1.809758 1.496469 1.550090 1.646805 1.577317 1.606736 1.681469 1.692951 1.515466 1.468099 1.463896 1.546322 1.518235 1.201068 1.200340 1.430565 1.337197 1.338621 1.310569 1.396809 1.225843 1.218152 1.164813 1.408543 1.368202 0.967350 1.440819 1.443313 1.400696 1.398453 1.108254 1.196407 1.128108 1.133540 1.355212 1.296011 1.431237 1.365497 1.463480 1.556527 1.584788 1.343489 1.146330 1.690500 1.214211 1.230800 1.632132 1.189050 1.287862 1.141074 1.108482 1.238840 1.334734 1.521076 1.443870 1.224620 1.133439 1.581581 1.070576 1.332419 1.326584 1.263420 1.342709 1.265138 1.631165 1.402973 1.282928 1.685162 1.388088 1.319374 1.513168 1.476258 1.361860 1.434587 1.671279 1.895157 1.675287 1.565135 1.639967 1.810883 1.683794 1.728145 1.500489 1.995993 1.679238 1.949268 1.539050 2.024643 2.019742 2.256773 2.196989 2.030614 1.732064 2.174931 1.837098 1.610763 1.798351 1.921592 1.580579 2.353146 2.014010 2.214772 2.497216 2.621549 1.929367 3.251074 2.622992 2.141147 2.539336 2.213210 2.403346 3.006164 2.239047 2.473926 2.298624 2.964897 2.723404 2.902067 2.955832 2.947552 2.888772 2.858132 2.923967 2.959558 3.024577 2.717334 3.050483 2.904741 2.800298 2.667377 2.595395 2.540470 2.729211 2.822336 2.693644 2.691231 2.733922 2.723145 2.884715 2.895260 2.891119 3.907597 57.411158 57.408568 57.410568 57.411431 57.405956 57.403980 57.400794 57.401438 57.396740 57.395006 57.399049 57.390496 57.380471 57.379765 80.072031 5.909181131676D+02 PT925.200S 2017-04-20T19:14:02.000+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 N C C C C C C C C C C C C C C H H H H H H H H H H H -0.469778 0.330307 0.190952 0.317459 -0.551363 0.349706 -0.382412 -0.435151 -0.402023 -0.419101 -0.220765 -0.254773 -0.243832 -0.246723 -0.244415 0.312669 0.261952 0.233786 0.240651 0.249669 0.228987 0.226630 0.226636 0.233337 0.232146 0.235451 0.00000 -9.91304 -9.91162 -9.91047 -9.91027 -9.90409 -9.90333 -9.89929 -9.89852 -9.89480 -9.89238 -0.89819 -0.78404 -0.75983 -0.71660 -0.69655 -0.68079 -0.66262 -0.64062 -0.57529 -0.55549 -0.55125 -0.52191 -0.52117 -0.48837 -0.46263 -0.43425 -0.42423 -0.40808 -0.39610 -0.38718 -0.38253 -0.37984 -0.37410 -0.36680 -0.35286 -0.33280 -0.31637 -0.31158 -0.30437 -0.29508 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22.70081 22.74977 22.77406 22.79384 31.51936 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.04166 -9.94378 -9.93742 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-0.34321 0.52864 0.06293 0.01803 0.28118 0.14131 0.29043 -0.80605 -0.70886 1.86972 0.96690 -0.41924 2.39575 1.82958 0.05156 -0.08935 0.26077 0.32980 0.11539 0.01274 0.46669 0.20213 0.50869 0.06429 0.08059 -0.42452 -0.04718 -0.10792 -0.31732 -1.02867 -0.56333 0.16206 0.07787 0.07780 0.00617 -0.27345 0.11552 -1.97702 -1.78657 1.58032 0.58718 0.26256 0.79153 2.49213 0.32939 0.87978 0.87038 0.17255 -2.30922 0.08738 -0.05477 -0.05574 0.10201 0.02645 0.00248 -0.00351 -0.06129 0.01462 0.00999 0.04152 0.06838 0.05367 -0.01180 -0.00628 -0.00386 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 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 1.15912 0.83113 0.82214 0.75129 0.97240 0.99507 1.15473 0.16619 0.19230 0.45644 1.17436 0.81398 0.76094 0.34049 0.90706 0.83651 0.83355 -0.13740 -0.06701 0.22158 1.17433 0.81394 0.76070 0.31867 0.83899 0.92622 0.82613 -0.02713 -0.03826 0.20022 1.17433 0.81395 0.75388 0.41145 0.92634 0.89072 0.80432 -0.12753 -0.16419 0.21728 1.17426 0.81408 0.73608 0.58422 0.88889 0.93028 0.82999 0.07817 0.21149 0.27080 1.17435 0.81386 0.75372 0.45731 0.90330 0.91878 0.78585 -0.09898 -0.22876 0.18081 1.17433 0.81416 0.74550 0.52963 0.90616 0.92793 0.79846 0.03219 0.17628 0.26127 1.17437 0.81407 0.74953 0.55870 0.90887 0.93545 0.76940 0.06128 0.19902 0.25038 1.17437 0.81401 0.75134 0.56328 0.92357 0.91956 0.77013 0.05984 0.17231 0.23442 1.17437 0.81404 0.74888 0.54510 0.92288 0.91107 0.78200 0.10032 0.14428 0.24784 1.17441 0.81418 0.75423 0.52799 0.92285 0.91006 0.76767 0.07844 0.01728 0.25119 1.17440 0.81418 0.75240 0.52283 0.92962 0.90324 0.77423 0.12682 -0.00057 0.25342 1.17442 0.81412 0.75464 0.52892 0.92208 0.92301 0.75908 0.02563 0.09447 0.23959 1.17442 0.81413 0.75470 0.52967 0.91760 0.92538 0.76063 0.01320 0.11208 0.23725 1.17442 0.81417 0.75526 0.52778 0.93810 0.90064 0.76360 0.14808 -0.01083 0.23243 0.49405 0.19611 0.51386 0.23230 0.51507 0.25457 0.51598 0.24632 0.51655 0.24682 0.51814 0.26975 0.51606 0.26296 0.51625 0.26327 0.51597 0.25719 0.51622 0.25769 0.51565 0.25340 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 N C C C C C C C C C C C C C C H H H H H H H H H H H -0.500789 0.315954 0.206164 0.299464 -0.518261 0.339776 -0.365900 -0.421079 -0.382834 -0.390780 -0.218300 -0.250570 -0.235956 -0.239054 -0.243648 0.309834 0.253845 0.230352 0.237702 0.236635 0.212116 0.220976 0.220479 0.226832 0.226095 0.230947 0.00000 -5.43682199e-01 4.97353264e-01 1.13013613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3819 1.2641 0.2873 1.8948 -78.2393 -73.0521 -95.1962 0.5491 -0.0953 0.3065 3.9232 9.1104 -13.0337 0.5491 -0.0953 0.3065 -21.5355 4.6269 0.1437 -1.3928 -0.6065 1.0807 -1.3488 0.4828 0.7916 11.0339 -4262.4335 -612.7845 -131.1788 2.3576 -5.1531 1.8945 5.2217 -0.1826 2.0497 -819.8141 -929.0882 -148.9742 -10.8928 0.7532 0.2166 0 -594.0512403 4.62E-9 1.15E-4 2.91681,6.7733949,-9.6902049,0.4082759,-0.0708818,0.2278777 C01 [X(C14H11N1)] -0.5436822 0.4973533 0.1130136 @ -0.000491987 -0.000182645 -0.000062782 0.000404137 0.000308418 0.000135923 0.000249090 -0.000164593 0.000025693 0.000127906 0.000118733 0.000119608 -0.000236503 -0.000043750 -0.000207626 -0.000267224 -0.000121671 0.000045382 -0.000076971 0.000044078 -0.000005055 -0.000043655 -0.000044790 -0.000000440 0.000205747 0.000103479 -0.000063663 0.000135772 -0.000068732 0.000005576 0.000033332 -0.000108534 -0.000014189 0.000018594 0.000108567 -0.000013232 -0.000081676 0.000034613 0.000035642 -0.000078289 -0.000003172 -0.000018466 0.000006056 0.000001619 -0.000005766 0.000067538 0.000038062 -0.000026122 0.000058502 0.000006182 0.000048341 -0.000004785 -0.000002810 -0.000005668 0.000029753 0.000001516 0.000000142 -0.000033072 -0.000013468 -0.000003602 -0.000021594 0.000007186 0.000023865 -0.000005413 0.000013853 -0.000008091 -0.000001651 -0.000033525 -0.000003190 0.000011688 -0.000003364 0.000011198 0.000003688 0.000003363 -0.000008049 -0.000008982 0.000001382 -0.000005427 182.15649999999994 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s3;s2s4;s2;s3;s4;s6;s6;s7;s8s11;s9;s10;s13s14;s1;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000013698 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H11N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 182.15649999999994 0 1 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s3;s2s4;s2;s3;s4;s6;s6;s7;s8s11;s9;s10;s13s14;s1;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12706.inp" -scrdir="/scratch/" chk=000013698-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 000013698 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000494 0.000115 0.014262 0.003863 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.075995e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.9053835980 172 404 172 51 51 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 26 26 26 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s3;s2s4;s2;s3;s4;s6;s6;s7;s8s11;s9;s10;s13s14;s1;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.412153 0.000000 1.397617 2.300132 0.000000 2.285288 2.303269 1.443102 0.000000 2.276963 1.403267 2.320224 1.442984 0.000000 2.517631 1.469284 3.695105 3.748879 2.606410 0.000000 2.551255 3.685014 1.412011 2.502241 3.672932 5.022762 0.000000 3.621358 3.710112 2.466631 1.421544 2.637952 5.132282 2.886992 0.000000 3.783932 2.509588 4.789058 4.496670 3.126491 1.424342 6.171975 5.751121 0.000000 2.989401 2.526272 4.352889 4.775375 3.846910 1.424728 5.499041 6.190178 2.443729 0.000000 3.763976 4.659461 2.411128 2.834564 4.245997 6.092240 1.409945 2.469973 7.102986 6.736533 0.000000 4.175332 4.669092 2.799570 2.436954 3.846746 6.136889 2.472388 1.407705 6.925853 7.026351 1.427766 0.000000 4.963154 3.805509 6.090497 5.891215 4.525746 2.464430 7.444981 7.156340 1.408662 2.819617 8.448083 8.323487 0.000000 4.389291 3.818771 5.755730 6.109004 5.052953 2.466876 6.898980 7.516245 2.821342 1.410796 8.144258 8.409569 2.442102 0.000000 5.216167 4.326019 6.505522 6.587479 5.336062 2.856800 7.767262 7.942925 2.451195 2.450323 8.915618 8.991390 1.415828 1.413875 0.000000 1.017478 2.158977 2.151149 3.267603 3.252101 2.796476 2.911901 4.547786 4.157963 2.788450 4.275185 4.930659 5.147253 4.121592 5.141302 0.000000 3.327586 2.219870 3.375893 2.265810 1.088761 2.994221 4.682078 3.082844 3.027519 4.351543 5.088068 4.443611 4.368990 5.374861 5.390776 4.268134 0.000000 2.898488 4.233265 2.195978 3.500334 4.513366 5.407201 1.095847 3.982821 6.666566 5.622422 2.185102 3.468225 7.841686 6.976864 7.984614 2.872478 5.571476 0.000000 4.476612 4.274765 3.467932 2.191369 2.983467 5.588625 3.982611 1.095659 5.971613 6.772581 3.463893 2.179658 7.357556 8.024039 8.286745 5.453364 3.036568 5.078421 0.000000 4.086208 2.718972 4.826162 4.232918 2.826879 2.180408 6.222019 5.323387 1.095379 3.437613 6.972559 6.594265 2.172354 3.916494 3.441448 4.656677 2.420261 6.862352 5.374047 0.000000 2.698368 2.763289 4.048129 4.759776 4.124353 2.192039 4.999685 6.150074 3.444882 1.097026 6.313956 6.797206 3.915757 2.165127 3.435068 2.225146 4.823830 4.955497 6.867391 4.354793 0.000000 4.695791 5.696447 3.409678 3.930068 5.340029 7.104445 2.169779 3.452205 8.158044 7.656693 1.095736 2.184516 9.486878 9.061072 9.898069 5.068739 6.180461 2.511161 4.355434 8.052450 7.145569 0.000000 5.270096 5.711730 3.894987 3.433093 4.783216 7.173062 3.452535 2.171227 7.889156 8.101037 2.181352 1.095686 9.294331 9.477199 10.019194 6.021471 5.241350 4.357717 2.509108 7.476395 7.884242 2.496644 0.000000 5.915399 4.678914 6.956399 6.600880 5.190564 3.452736 8.333878 7.774972 2.170630 3.915345 9.257064 9.013091 1.095740 3.436774 2.180329 6.167158 4.837114 8.794629 7.846479 2.495439 5.011458 10.315558 9.932688 0.000000 5.043860 4.697065 6.428553 6.942591 5.992078 3.455145 7.450737 8.355488 3.917086 2.172855 8.758363 9.152633 3.437481 1.095774 2.179218 4.596586 6.387871 7.385690 8.931155 5.012259 2.482870 9.609701 10.233802 4.345936 0.000000 6.288005 5.421321 7.592244 7.679386 6.412055 3.952113 8.838421 9.028218 3.443999 3.443614 10.003153 10.086161 2.184386 2.182410 1.095314 6.156133 6.410431 9.017586 9.346247 4.345931 4.337481 10.977791 11.111861 2.516209 2.514908 0.000000 C14H11N 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 0 182.15649999999994 AuxInfo=1/0/N:15,13,14,12,11,9,10,8,7,5,6,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:26NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;s3;s2s4;s2;s3;s4;s6;s6;s7;s8s11;s9;s10;s13s14;s1;s5;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2500323 0.2900703 0.2588403 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= 6328 NPrTT= 32733 LenC2= 5753 LenP2D= 19654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.89D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -593.839006251077 -593.894526163370 -0.055519912294 -593.986662074418 -0.092135911047 -593.700149278280 0.286512796138 -594.024382441085 -0.324233162806 -594.050714529233 -0.026332088147 -594.051216316979 -0.000501787747 -594.051226912249 -0.000010595270 -594.051231544108 -0.000004631859 -594.051239126185 -0.000007582076 -594.051239121624 0.000000004560 -594.051239297752 -0.000000176127 -594.051239373561 -0.000000075809 -594.051239380387 -0.000000006827 -594.051239380595 -0.000000000207 -594.051239380637 -0.000000000042 -594.051239380641 -0.000000000004 -594.051239381 17 5.909181171510e+02 -3.066914072337e+03 1.038039332208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281474. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.62D-15 1.23D-09 XBig12= 9.24D+02 2.27D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.62D-15 1.23D-09 XBig12= 1.07D+02 2.03D+00. 78 vectors produced by pass 2 Test12= 7.62D-15 1.23D-09 XBig12= 7.52D-01 8.88D-02. 78 vectors produced by pass 3 Test12= 7.62D-15 1.23D-09 XBig12= 3.79D-04 1.67D-03. 58 vectors produced by pass 4 Test12= 7.62D-15 1.23D-09 XBig12= 6.85D-08 3.08D-05. 9 vectors produced by pass 5 Test12= 7.62D-15 1.23D-09 XBig12= 9.73D-12 3.00D-07. 2 vectors produced by pass 6 Test12= 7.62D-15 1.23D-09 XBig12= 2.18D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.882 3.019 151.722 0.750 -0.537 64.033 575.302 20.451 343.867 3.571 -0.261 97.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1205.800S 2017-04-20T19:19:19.000+02:00 -14.04166 -9.94378 -9.93742 -9.92801 -9.91405 -9.91304 -9.91162 -9.91047 -9.91027 -9.90409 -9.90333 -9.89929 -9.89852 -9.89480 -9.89238 -0.89819 -0.78404 -0.75983 -0.71660 -0.69655 -0.68079 -0.66262 -0.64062 -0.57529 -0.55549 -0.55125 -0.52191 -0.52117 -0.48837 -0.46263 -0.43425 -0.42423 -0.40808 -0.39610 -0.38718 -0.38253 -0.37984 -0.37410 -0.36680 -0.35286 -0.33280 -0.31637 -0.31158 -0.30437 -0.29508 -0.29348 -0.25253 -0.23721 -0.23239 -0.19380 -0.17647 -0.06755 -0.04375 -0.02250 -0.00611 0.03392 0.05139 0.08974 0.10331 0.10700 0.11609 0.12058 0.12746 0.13320 0.13527 0.13863 0.13940 0.16070 0.17435 0.18229 0.18977 0.20194 0.21023 0.21753 0.22079 0.23111 0.25169 0.25304 0.26070 0.27311 0.27826 0.28137 0.29011 0.30442 0.30940 0.32337 0.32683 0.33295 0.34993 0.35353 0.35583 0.35975 0.36965 0.37492 0.37789 0.38052 0.38666 0.38912 0.39375 0.39797 0.40451 0.41234 0.41561 0.42233 0.43079 0.44466 0.45066 0.45726 0.46871 0.47252 0.48345 0.50381 0.52312 0.52752 0.55728 0.57565 0.58106 0.58816 0.61437 0.62079 0.62542 0.64136 0.65627 0.67466 0.68874 0.69997 0.71854 0.74000 0.77065 0.80067 0.84447 0.87387 0.89782 0.91685 0.92931 0.94090 0.94208 0.97312 0.98553 0.99319 1.01551 1.03458 1.06713 1.09349 1.12215 1.14107 1.15633 1.19318 1.19374 1.20142 1.26632 1.29131 1.29881 1.35893 1.45755 1.47774 1.49187 22.26347 22.41216 22.50162 22.54039 22.54855 22.58022 22.60277 22.64000 22.67462 22.67846 22.70081 22.74977 22.77406 22.79384 31.51936 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 N C C C C C C C C C C C C C C H H H H H H H H H H H -0.500790 0.315961 0.206159 0.299469 -0.518264 0.339782 -0.365902 -0.421077 -0.382834 -0.390788 -0.218300 -0.250571 -0.235957 -0.239056 -0.243646 0.309833 0.253846 0.230353 0.237702 0.236635 0.212116 0.220976 0.220479 0.226833 0.226095 0.230946 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 N C C C C C C C C C C C C C C -0.190957 0.315961 0.206159 0.299469 -0.264418 0.339782 -0.135549 -0.183375 -0.146199 -0.178672 0.002676 -0.030092 -0.009124 -0.012960 -0.012700 0.00000 -5.43282092e-01 -4.97005793e-01 -1.16451060e-01 3.04882471e+02 3.01850044e+00 1.51722334e+02 7.50403163e-01 -5.37489490e-01 6.40328328e+01 -2.0727 -0.0008 -0.0006 0.0001 0.6635 11.1520 43.5823 63.5519 100.5310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.5522 63.5480 100.5309 182.5826 247.2030 282.3070 292.1955 336.8077 402.0530 427.3128 481.6277 516.1056 527.0631 558.3719 572.6854 602.2941 617.0486 657.5809 669.9951 696.1485 741.6426 752.4004 771.9156 790.4282 811.7082 843.7656 853.7253 883.7745 914.2715 923.9552 930.5285 970.5034 972.6369 987.2513 993.8029 1009.6101 1023.9638 1052.7488 1083.4267 1114.8084 1164.1148 1173.4042 1189.2093 1193.8195 1232.0900 1252.5601 1303.7308 1319.6545 1332.1347 1372.2380 1383.7559 1416.4923 1441.9118 1459.9313 1472.6888 1488.5552 1555.4020 1582.5230 1591.8235 1616.7849 1630.5748 3117.0220 3123.8498 3128.5395 3131.8973 3140.5009 3145.7683 3151.1019 3163.0431 3166.9380 3215.4615 3607.9476 3.6473 5.2132 4.5585 4.8908 3.6788 6.6102 4.5423 4.7481 2.7964 2.9688 3.6772 2.2909 1.4723 5.8930 3.5198 6.5314 6.2114 2.9958 6.2500 1.8468 1.3029 2.6480 1.9134 4.0656 1.5453 1.2688 1.5584 4.9613 1.4986 6.2608 1.3881 1.3072 1.4364 5.2355 1.3207 2.1886 2.5797 1.9363 1.6125 1.6126 1.0981 1.0602 1.5196 1.1176 2.0373 1.6453 1.8878 3.5606 1.5546 2.5822 7.9587 2.9236 2.4759 4.6453 2.3338 3.1718 5.7117 6.0807 5.6905 6.0967 7.2277 1.0867 1.0850 1.0860 1.0890 1.0916 1.0954 1.0959 1.1002 1.1015 1.0974 1.0800 0.0041 0.0124 0.0271 0.0961 0.1325 0.3104 0.2285 0.3173 0.2663 0.3194 0.5026 0.3595 0.2410 1.0825 0.6801 1.3960 1.3934 0.7632 1.6530 0.5273 0.4222 0.8832 0.6717 1.4966 0.5999 0.5322 0.6692 2.2831 0.7381 3.1491 0.7082 0.7254 0.8006 3.0065 0.7685 1.3144 1.5937 1.2643 1.1152 1.1808 0.8768 0.8601 1.2662 0.9385 1.8222 1.5208 1.8905 3.6534 1.6254 2.8649 8.9787 3.4561 3.0329 5.8335 2.9822 4.1408 8.1415 8.9723 8.4955 9.3897 11.3222 6.2204 6.2379 6.2626 6.2935 6.3433 6.3865 6.4111 6.4853 6.5092 6.6849 8.2832 0.5165 0.5941 0.1859 0.6392 0.6285 0.0740 1.6251 0.8098 0.0508 4.9106 2.8443 11.3487 82.1174 13.0083 0.4096 2.3015 0.8468 1.4974 1.4317 46.7351 24.4538 66.7975 89.6496 0.3350 39.8465 0.1914 5.6556 0.5989 3.9248 0.3952 5.4426 0.0348 0.1060 0.4174 0.1701 5.7133 5.9855 11.1872 10.8322 6.2365 2.1249 0.0102 7.8351 0.3163 9.3841 19.3814 3.5295 33.1182 2.3586 36.2187 18.9135 17.9497 13.7563 8.6864 27.1559 2.4608 5.1254 2.3211 1.2146 47.8127 0.0996 14.1412 0.9270 1.1642 2.5430 15.6802 34.6321 36.2321 44.1926 24.2694 4.1435 36.6176 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 0.09 0.00 -0.01 -0.01 0.01 -0.01 0.06 0.00 0.01 -0.08 0.00 0.01 -0.12 0.00 -0.01 -0.01 0.01 -0.02 0.16 0.00 0.03 -0.15 0.00 0.04 0.18 -0.01 -0.04 -0.19 0.01 -0.01 0.09 0.00 0.02 -0.06 0.00 0.05 0.19 -0.01 -0.03 -0.18 -0.01 0.01 0.01 0.02 -0.05 0.21 0.00 0.03 -0.23 0.01 -0.04 0.28 -0.01 0.04 -0.27 0.00 0.07 0.33 -0.02 -0.10 -0.34 0.01 -0.01 0.16 0.00 0.03 -0.12 0.00 0.08 0.34 -0.01 -0.06 -0.33 -0.01 0.02 0.01 -0.01 -0.01 0.21 0.00 -0.01 0.23 -0.01 -0.01 0.10 0.01 0.00 0.09 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