Gaussian 09 GINC-KIMIK2023 CBGUSER 000233874 EM64L-G09RevD.01 19-Dec-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 238.24289999999985 0 1 AuxInfo=1/0/N:6,7,18,17,16,15,8,9,10,11,3,4,5,14,13,12,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s1s2s5;s1;s2s13;s13;s14;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27757.inp" -scrdir="/scratch/" chk=000233874.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 000233874 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 13 13 14 15 15 16 16 17 17 18 12 13 12 14 4 6 7 19 8 9 10 11 12 20 21 22 23 24 25 10 26 11 27 28 29 14 15 16 17 30 18 31 18 32 33 1.8111 1.7449 1.3051 1.4218 1.5174 1.5335 1.5335 1.1219 1.4035 1.4043 1.4067 1.4059 1.4557 1.0956 1.0955 1.0963 1.0964 1.0955 1.0956 1.3949 1.0893 1.3944 1.0893 1.0924 1.0909 1.4225 1.3906 1.4036 1.3963 1.0884 1.3932 1.0893 1.4078 1.0894 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 12 12 4 4 4 6 6 7 3 3 8 10 10 11 3 3 3 20 20 21 3 3 3 23 23 24 4 4 10 4 4 11 5 5 8 5 5 9 1 1 2 1 1 14 2 2 13 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 14 6 7 19 7 19 19 8 9 9 11 12 12 20 21 22 21 22 22 23 24 25 24 25 25 10 26 26 11 27 27 8 28 28 9 29 29 2 5 5 14 15 15 13 16 16 17 30 30 18 31 31 18 32 32 17 33 33 90.1121 112.2666 110.4443 110.4015 108.882 111.4976 107.7507 107.7541 119.7247 121.0624 119.2127 119.576 119.5268 120.897 112.0136 111.1043 111.2347 107.3067 107.3025 107.6546 111.223 111.12 112.0185 107.6533 107.2787 107.3222 120.4988 120.1128 119.3882 120.6428 119.7468 119.6102 120.0924 119.6228 120.2842 119.9738 120.5153 119.5078 113.4788 118.3129 128.1973 109.2064 129.3021 121.4914 114.9336 124.9694 120.0967 117.8781 121.1862 120.9357 118.133 120.0227 121.8442 121.1009 119.6378 119.2613 121.2998 119.5515 119.1487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 13 13 12 12 14 14 12 12 6 6 7 7 19 19 4 4 4 7 7 7 19 19 19 4 4 4 6 6 6 19 19 19 3 3 9 9 3 3 8 8 11 11 12 12 10 10 12 12 10 10 11 11 4 4 26 26 4 4 27 27 1 1 15 15 1 1 14 14 2 2 13 13 13 13 30 30 14 14 31 31 15 15 32 32 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 12 12 13 13 12 12 14 14 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 2 5 14 15 1 5 13 16 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 26 10 26 11 27 11 27 8 28 8 28 9 29 9 29 1 2 1 2 5 28 5 28 5 29 5 29 2 16 2 16 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 33 -0.4772 -179.3745 0.3861 -179.745 0.4094 179.174 -0.1033 179.7331 -118.4833 61.6734 117.7429 -62.1005 -0.3597 179.7969 -64.6551 175.3454 55.4292 58.4837 -61.5158 178.568 176.5307 56.5312 -63.385 -55.3862 -175.3035 64.663 -178.5494 61.5333 -58.5002 63.4057 -56.5117 -176.5451 179.9699 -0.1978 -0.1838 179.6485 -179.8795 0.2517 0.2763 -179.5925 0.6642 -179.0458 -179.4683 0.8217 -0.5721 178.7919 179.5622 -1.0738 144.8022 -33.9107 -35.3321 145.955 -0.2866 179.4214 179.8799 -0.4121 0.1027 -179.2677 179.9716 0.6012 -0.2557 179.8993 179.8633 0.0183 -179.8424 0.1426 0.0124 179.9973 -179.8639 0.0932 -0.0353 179.9218 -0.0255 179.9814 179.9896 -0.0036 0.0227 -179.9944 -179.9336 0.0493 0.0081 -179.9749 -179.9988 0.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 198 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8596 LenP2D= 27537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 6.41D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00322 0.00344 0.00496 0.01410 0.01683 0.01789 0.01838 0.01854 0.01984 0.02017 0.02041 0.02058 0.02077 0.02082 0.02084 0.02092 0.02106 0.02112 0.02119 0.02130 0.02165 0.02188 0.03469 0.03926 0.04882 0.05460 0.05469 0.05511 0.05547 0.05689 0.13095 0.14992 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16044 0.16089 0.16262 0.17055 0.18010 0.21489 0.22036 0.22419 0.22865 0.23411 0.24243 0.24730 0.25050 0.25076 0.26126 0.27711 0.28698 0.29143 0.29455 0.31335 0.32490 0.34080 0.34104 0.34178 0.34185 0.34273 0.34495 0.34683 0.34754 0.34850 0.34891 0.34897 0.34949 0.34978 0.35289 0.38215 0.38589 0.41306 0.41509 0.42119 0.43063 0.44208 0.44967 0.45415 0.45466 0.45602 0.45952 0.47215 0.50126 0.61063 RFO step: Lambda=-1.38806419D-07. 1 2 0.00123848 0.00000080 0.00000035 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.55208 3.41516 2.49549 2.65263 2.89078 2.93395 2.93402 2.09509 2.68281 2.68525 2.68894 2.68670 2.76975 2.08978 2.08967 2.08764 2.08763 2.08958 2.08975 2.65962 2.07288 2.65857 2.07172 2.06796 2.07257 2.71404 2.66082 2.67606 2.67124 2.06759 2.66103 2.06710 2.68662 2.06984 2.06956 1.51888 1.97505 1.94729 1.94695 1.87623 1.93437 1.87771 1.87757 2.10987 2.11651 2.05680 2.06896 2.07899 2.13523 1.93934 1.92758 1.94162 1.88064 1.88167 1.89091 1.94192 1.92772 1.93898 1.89068 1.88184 1.88060 2.12006 2.07942 2.08371 2.11509 2.09008 2.07802 2.10006 2.06775 2.11538 2.10541 2.09330 2.08448 1.99029 2.10031 2.19259 1.92762 2.23580 2.11976 2.01294 2.18251 2.08774 2.06141 2.11875 2.10302 2.07710 2.07957 2.12652 2.11147 2.08230 2.08942 2.10889 2.08879 2.08550 -0.00018 3.14084 0.00032 -3.14107 -0.00003 -3.14101 0.00030 3.14141 -2.05438 1.08716 2.05479 -1.08686 0.00038 -3.14126 -1.09861 3.09851 0.99806 1.08243 -1.00363 -3.10408 3.13071 1.04464 -1.05581 -0.99257 -3.09302 1.10428 3.10938 1.00893 -1.07695 1.06102 -1.03943 -3.12531 -3.14144 0.00055 0.00021 -3.14099 3.14141 -0.00026 -0.00023 3.14128 0.00025 3.14154 3.14146 -0.00044 -0.00028 3.14091 -3.14147 -0.00028 3.13824 -0.00400 -0.00376 3.13719 -0.00022 -3.14150 3.14098 -0.00030 0.00028 -3.14092 -3.14124 0.00075 -0.00043 -3.14157 3.14098 -0.00016 -3.14154 -0.00005 0.00027 -3.14142 -3.14115 0.00030 -0.00005 3.14140 -0.00017 3.14130 3.14152 -0.00020 0.00015 -3.14156 -3.14130 0.00018 -0.00004 -3.14151 -3.14150 0.00021 -0.00009 0.00008 0.00014 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00005 -0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 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 -0.00002 0.00002 0.00001 0.00004 -0.00005 -0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 -0.00005 0.00009 0.00003 0.00007 0.00003 0.00004 -0.00004 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00004 0.00003 0.00002 0.00001 0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00012 0.00005 0.00007 -0.00007 -0.00005 -0.00002 0.00002 0.00005 -0.00001 -0.00004 0.00004 -0.00006 0.00002 -0.00007 -0.00003 0.00003 0.00000 0.00005 0.00002 0.00004 -0.00001 -0.00013 0.00005 0.00006 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00006 -0.00003 0.00001 0.00002 -0.00003 -0.00003 0.00006 0.00012 0.00011 -0.00023 0.00004 0.00005 -0.00009 -0.00002 -0.00002 0.00004 0.00005 -0.00004 -0.00001 0.00004 -0.00004 0.00000 0.00003 -0.00004 0.00000 -0.00007 0.00002 0.00005 -0.00020 -0.00009 0.00019 0.00001 0.00015 0.00004 0.00000 0.00000 0.00037 0.00026 0.00036 0.00025 0.00034 0.00023 0.00007 0.00013 0.00010 0.00015 0.00021 0.00018 0.00013 0.00020 0.00016 0.00001 -0.00007 0.00002 -0.00007 -0.00015 -0.00005 -0.00003 -0.00011 -0.00002 -0.00006 0.00002 0.00005 0.00013 0.00004 0.00017 -0.00007 0.00006 0.00006 0.00003 -0.00012 -0.00015 -0.00008 -0.00020 0.00010 -0.00001 -0.00034 -0.00022 -0.00053 -0.00041 -0.00004 -0.00001 -0.00013 -0.00010 0.00009 0.00020 -0.00004 0.00007 -0.00015 -0.00016 0.00001 0.00000 0.00022 0.00014 0.00003 -0.00005 -0.00004 0.00001 -0.00004 0.00001 -0.00003 -0.00002 0.00005 0.00006 0.00004 0.00005 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00056 0.00010 0.00028 0.00010 -0.00011 0.00008 0.00004 0.00004 -0.00003 0.00004 0.00005 0.00005 0.00013 0.00001 0.00000 -0.00003 -0.00004 -0.00003 0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00001 0.00004 0.00000 -0.00002 0.00001 0.00003 0.00001 0.00004 0.00002 -0.00002 0.00014 -0.00018 -0.00021 0.00010 0.00000 -0.00014 0.00015 0.00013 0.00002 -0.00003 0.00001 -0.00001 0.00020 -0.00018 -0.00008 -0.00007 0.00001 0.00008 0.00001 0.00007 -0.00001 -0.00015 0.00003 0.00006 0.00008 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00010 0.00009 0.00009 0.00017 -0.00026 -0.00016 0.00014 0.00002 0.00010 -0.00006 -0.00004 0.00001 0.00002 -0.00003 0.00005 -0.00010 0.00005 -0.00001 -0.00007 0.00008 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0.00006 0.00002 -0.00002 0.00011 -0.00029 -0.00017 0.00017 -0.00007 -0.00019 0.00013 0.00014 0.00008 -0.00005 -0.00003 0.00003 0.00014 -0.00017 -0.00016 -0.00010 0.00004 0.00008 0.00005 0.00009 0.00004 -0.00017 -0.00010 0.00011 0.00013 0.00000 0.00005 -0.00002 -0.00003 0.00002 0.00006 -0.00007 -0.00004 0.00000 0.00004 -0.00002 -0.00013 0.00015 0.00021 0.00029 -0.00049 -0.00012 0.00019 -0.00008 0.00009 -0.00009 0.00000 0.00006 -0.00002 -0.00004 0.00010 -0.00014 0.00005 0.00002 -0.00010 0.00008 -0.00010 0.00003 0.00007 -0.00021 0.00096 -0.00012 -0.00002 0.00048 -0.00076 -0.00060 -0.00022 0.00145 0.00123 0.00170 0.00148 0.00147 0.00125 0.00041 0.00048 0.00040 0.00036 0.00043 0.00035 0.00050 0.00057 0.00050 -0.00010 -0.00015 0.00003 0.00014 0.00009 0.00027 0.00000 -0.00005 0.00013 -0.00029 -0.00032 -0.00007 -0.00011 0.00026 0.00019 0.00004 -0.00003 -0.00025 -0.00004 0.00002 0.00023 0.00022 0.00014 -0.00006 -0.00014 -0.00085 0.00046 -0.00057 0.00074 0.00018 -0.00003 0.00021 0.00000 -0.00012 -0.00004 -0.00005 0.00003 0.00042 0.00006 0.00032 -0.00003 -0.00019 0.00006 -0.00007 0.00018 -0.00030 -0.00029 0.00009 0.00010 0.00012 0.00013 -0.00013 -0.00012 -0.00004 0.00002 -0.00005 0.00001 -0.00007 -0.00013 -0.00007 -0.00013 3.55136 3.41521 2.49587 2.65276 2.89075 2.93406 2.93410 2.09509 2.68279 2.68531 2.68895 2.68677 2.76987 2.08983 2.08970 2.08763 2.08760 2.08958 2.08979 2.65966 2.07292 2.65856 2.07176 2.06793 2.07260 2.71407 2.66090 2.67603 2.67120 2.06763 2.66105 2.06714 2.68668 2.06986 2.06954 1.51899 1.97475 1.94713 1.94712 1.87616 1.93418 1.87785 1.87772 2.10995 2.11647 2.05677 2.06899 2.07913 2.13506 1.93918 1.92748 1.94166 1.88072 1.88172 1.89100 1.94196 1.92755 1.93888 1.89079 1.88197 1.88060 2.12011 2.07939 2.08369 2.11510 2.09013 2.07795 2.10001 2.06776 2.11542 2.10539 2.09317 2.08463 1.99049 2.10060 2.19209 1.92751 2.23599 2.11968 2.01303 2.18242 2.08774 2.06147 2.11873 2.10298 2.07719 2.07943 2.12656 2.11150 2.08219 2.08950 2.10879 2.08882 2.08557 -0.00039 -3.14138 0.00020 -3.14109 0.00046 3.14142 -0.00030 3.14119 -2.05293 1.08839 2.05649 -1.08538 0.00186 -3.14001 -1.09820 3.09899 0.99846 1.08279 -1.00320 -3.10373 3.13121 1.04521 -1.05531 -0.99267 -3.09317 1.10431 3.10952 1.00902 -1.07669 1.06102 -1.03948 -3.12518 3.14146 0.00023 0.00013 -3.14110 -3.14152 -0.00007 -0.00019 3.14126 0.00000 3.14149 3.14148 -0.00022 -0.00006 3.14105 -3.14153 -0.00042 3.13738 -0.00354 -0.00433 3.13793 -0.00004 -3.14153 3.14119 -0.00030 0.00016 -3.14095 -3.14129 0.00078 -0.00001 -3.14151 3.14131 -0.00019 3.14145 0.00001 0.00019 -3.14125 -3.14145 0.00001 0.00004 3.14150 -0.00004 3.14142 3.14140 -0.00032 0.00011 -3.14155 -3.14135 0.00018 -0.00010 3.14155 -3.14157 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000019 0.004997 0.001239 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.139728e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 13 13 14 15 15 16 16 17 17 18 12 13 12 14 4 6 7 19 8 9 10 11 12 20 21 22 23 24 25 10 26 11 27 28 29 14 15 16 17 30 18 31 18 32 33 1.8797 1.8072 1.3206 1.4037 1.5297 1.5526 1.5526 1.1087 1.4197 1.421 1.4229 1.4217 1.4657 1.1059 1.1058 1.1047 1.1047 1.1058 1.1058 1.4074 1.0969 1.4069 1.0963 1.0943 1.0968 1.4362 1.408 1.4161 1.4136 1.0941 1.4082 1.0939 1.4217 1.0953 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 12 12 4 4 4 6 6 7 3 3 8 10 10 11 3 3 3 20 20 21 3 3 3 23 23 24 4 4 10 4 4 11 5 5 8 5 5 9 1 1 2 1 1 14 2 2 13 13 13 17 14 14 18 15 15 18 16 16 17 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 13 14 6 7 19 7 19 19 8 9 9 11 12 12 20 21 22 21 22 22 23 24 25 24 25 25 10 26 26 11 27 27 8 28 28 9 29 29 2 5 5 14 15 15 13 16 16 17 30 30 18 31 31 18 32 32 17 33 33 87.0254 113.1617 111.5717 111.5519 107.4998 110.8315 107.585 107.5771 120.8867 121.2673 117.846 118.5429 119.1175 122.3395 111.1158 110.4423 111.2465 107.7527 107.8115 108.341 111.2638 110.4502 111.0956 108.3277 107.8214 107.7507 121.4704 119.1417 119.3879 121.1854 119.7527 119.0619 120.3243 118.4735 121.2022 120.631 119.9371 119.432 114.0352 120.3389 125.6259 110.4448 128.102 121.4533 115.3329 125.0484 119.6187 118.11 121.3956 120.4944 119.0088 119.1507 121.8404 120.9785 119.3068 119.7147 120.8307 119.6788 119.4905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 13 13 12 12 14 14 12 12 6 6 7 7 19 19 4 4 4 7 7 7 19 19 19 4 4 4 6 6 6 19 19 19 3 3 9 9 3 3 8 8 11 11 12 12 10 10 12 12 10 10 11 11 4 4 26 26 4 4 27 27 1 1 15 15 1 1 14 14 2 2 13 13 13 13 30 30 14 14 31 31 15 15 32 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 12 12 13 13 12 12 14 14 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 2 5 14 15 1 5 13 16 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 10 26 10 26 11 27 11 27 8 28 8 28 9 29 9 29 1 2 1 2 5 28 5 28 5 29 5 29 2 16 2 16 17 30 17 30 18 31 18 31 18 32 18 32 17 33 17 33 16 33 16 -0.0103 -180.0432 0.0185 -179.9702 -0.0014 180.0335 0.0169 179.9896 -117.7073 62.2896 117.7305 -62.2726 0.022 -179.9811 -62.9456 177.5316 57.1847 62.0189 -57.5039 -177.8508 179.3763 59.8535 -60.4934 -56.87 -177.2169 63.2708 178.1542 57.8074 -61.7049 60.7919 -59.5549 -179.0672 180.0088 0.0314 0.0118 -179.9657 -180.0104 -0.0147 -0.0134 179.9823 0.0145 179.9969 179.9922 -0.0255 -0.0162 179.961 -179.9931 -0.0159 179.8078 -0.2291 -0.2154 179.7476 -0.0127 -179.9945 179.9647 -0.0172 0.016 -179.9613 -179.9797 0.043 -0.0245 -179.9987 179.9651 -0.0092 180.0028 -0.0028 0.0152 -179.9904 -179.9744 0.0174 -0.0028 179.989 -0.0096 179.983 179.9959 -0.0115 0.0084 -179.9984 -179.9832 0.0101 -0.0021 180.0046 -179.9947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.24289999999985 AuxInfo=1/0/N:6,7,18,17,16,15,8,9,10,11,3,4,5,14,13,12,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s1s2s5;s1;s2s13;s13;s14;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.620533 0.000000 6.842577 6.665161 0.000000 5.375117 5.173733 1.517420 0.000000 2.810697 2.484342 4.329915 2.812555 0.000000 7.228637 7.515393 1.533470 2.505926 5.075520 0.000000 7.555071 7.325780 1.533455 2.505263 5.078176 2.535052 0.000000 5.163693 4.406716 2.526741 1.403521 2.427413 3.574557 3.568355 0.000000 4.525339 4.863227 2.544331 1.404305 2.424807 3.096228 3.099039 2.421946 0.000000 4.034606 3.033872 3.814478 2.429569 1.406730 4.739376 4.734656 1.394893 2.796938 0.000000 3.174904 3.669615 3.826970 2.431563 1.405890 4.388620 4.391696 2.800120 1.394397 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0.90212 0.83494 0.00932 0.06990 0.26614 1.17437 0.81393 0.76880 0.32223 0.87087 0.89673 0.82701 -0.04772 -0.10042 0.18725 1.17432 0.81409 0.75005 0.52898 0.90520 0.94195 0.79203 -0.02244 0.16867 0.21947 1.17435 0.81405 0.75393 0.54053 0.91843 0.93963 0.77208 0.02209 0.19642 0.22661 1.17439 0.81414 0.75622 0.51739 0.93807 0.90883 0.77105 0.13020 0.00275 0.22676 1.17438 0.81415 0.75572 0.50609 0.93583 0.91240 0.77492 0.08587 0.02023 0.23444 0.51308 0.27848 0.51552 0.27091 0.51491 0.26608 0.51408 0.25400 0.51397 0.25335 0.51492 0.26619 0.51547 0.27110 0.51918 0.23716 0.51962 0.24165 0.51415 0.22204 0.51661 0.23783 0.51681 0.23374 0.51438 0.22212 0.51803 0.24861 0.51793 0.24820 -1.0192 -0.7076 0.2731 1.2704 -88.5519 -107.2141 -117.9518 -1.8822 0.1594 1.8156 16.0207 -2.6415 -13.3792 -1.8822 0.1594 1.8156 51.0747 37.9453 -8.7886 11.3963 13.2705 -2.0234 -4.8697 13.1172 -2.2892 -14.7786 -8173.2394 -807.7561 -355.2715 -2.0917 -35.9321 33.3538 45.6844 -25.4940 40.2035 -1548.2806 -1676.6002 -202.8087 -15.0922 -4.7214 12.3185 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.24289999999985 AuxInfo=1/0/N:6,7,18,17,16,15,8,9,10,11,3,4,5,14,13,12,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s1s2s5;s1;s2s13;s13;s14;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.701681 0.000000 7.030829 6.697285 0.000000 5.548009 5.197147 1.529734 0.000000 2.909405 2.479304 4.396769 2.867044 0.000000 7.589707 7.507264 1.552577 2.548924 5.174728 0.000000 7.590852 7.505176 1.552616 2.548656 5.174277 2.556482 0.000000 5.363113 4.338978 2.566178 1.419682 2.455150 3.634558 3.634483 0.000000 4.605244 4.935530 2.572098 1.420971 2.457397 3.159702 3.159185 2.432946 0.000000 4.226950 2.932216 3.867555 2.466275 1.422927 4.817587 4.817293 1.407408 2.818718 0.000000 3.203473 3.761183 3.869039 2.463475 1.421741 4.466195 4.465551 2.813058 1.406855 2.445271 0.000000 1.879681 1.320556 5.862007 4.332374 1.465686 6.598810 6.598208 3.785552 3.812957 2.490510 2.529626 0.000000 1.807224 2.399651 8.354580 6.828134 3.975582 9.003715 9.003175 6.318118 6.115138 4.983115 4.720659 2.539034 0.000000 2.672459 1.403711 8.026449 6.508479 3.686920 8.783768 8.781939 5.727094 6.086307 4.323841 4.790607 2.274309 1.436210 0.000000 2.896392 3.712386 9.729778 8.207853 5.369438 10.340658 10.340096 7.725969 7.427228 6.389125 6.021810 3.944619 1.408048 2.481075 0.000000 4.026255 2.501768 9.185441 7.694596 4.960130 9.979972 9.977179 6.764564 7.402409 5.364068 6.151886 3.622268 2.465443 1.416110 2.870966 0.000000 4.158673 4.222674 10.686226 9.156569 6.289620 11.355667 11.354141 8.501202 8.520435 7.110795 7.133342 4.824221 2.419985 2.823570 1.413560 2.460927 0.000000 4.600899 3.755949 10.444136 8.932426 6.120504 11.193877 11.191359 8.084661 8.509054 6.677665 7.187552 4.697241 2.808850 2.433584 2.467424 1.408156 1.421698 0.000000 7.647289 6.931086 1.108675 2.142246 4.844310 2.163271 2.163199 2.596893 3.453272 4.003075 4.605719 6.275256 8.811103 8.311424 10.210987 9.360211 11.060703 10.680675 0.000000 7.267381 7.579977 2.206922 2.840804 5.168562 1.105865 2.833872 4.117987 2.922354 5.115821 4.206188 6.536731 8.811177 8.769132 10.092097 10.043063 11.199493 11.176806 3.096297 0.000000 8.679692 8.558169 2.198310 3.506974 6.238018 1.105805 2.787215 4.527855 4.187512 5.797287 5.532317 7.675383 10.097725 9.854505 11.438745 11.031716 12.448794 12.264649 2.502120 1.786470 0.000000 7.515564 7.264875 2.207720 2.797010 5.095193 1.104733 3.525252 3.575177 3.459817 4.660558 4.570119 6.449297 8.821738 8.532696 10.153233 9.670728 11.107662 10.891555 2.517843 1.786272 1.792222 0.000000 7.513138 7.258097 2.207967 2.794513 5.090974 3.525450 1.104724 3.573819 3.455186 4.657872 4.564889 6.444627 8.816776 8.526075 10.148075 9.662733 11.101126 10.883766 2.519971 3.854348 3.800951 4.384024 0.000000 8.681330 8.555497 2.198409 3.506702 6.237461 2.789742 1.105757 4.526415 4.188380 5.795885 5.532676 7.674636 10.097259 9.852229 11.438386 11.028160 12.447133 12.261551 2.500157 3.167691 2.563239 3.801407 1.792025 0.000000 7.272508 7.581870 2.206685 2.842770 5.171808 2.831015 1.105845 4.120641 2.924503 5.118967 4.208880 6.540057 8.814720 8.771390 10.095640 10.044398 11.202136 11.178470 3.096031 2.659839 3.159738 3.853229 1.786362 1.786391 0.000000 6.343653 4.990609 2.762000 2.176103 3.444909 3.860343 3.860842 1.096918 3.428663 2.167760 3.909969 4.657101 7.144432 6.394135 8.547832 7.285398 9.210655 8.656048 2.326451 4.581844 4.570443 3.732942 3.734173 4.568548 4.584471 0.000000 5.165042 5.891105 2.781844 2.183395 3.443148 3.035108 3.034705 3.431964 1.096310 3.914956 2.163225 4.690334 6.813835 6.953813 8.052877 8.311522 9.233817 9.345894 3.836925 2.455979 3.960400 3.542222 3.537532 3.962605 2.457213 4.342275 0.000000 4.551249 2.583648 4.750119 3.461640 2.169558 5.719728 5.719576 2.184973 3.912942 1.094316 3.431220 2.676868 4.906389 3.965472 6.271027 4.776017 6.787502 6.155296 4.691519 6.112460 6.652286 5.465817 5.463905 6.650453 6.115803 2.512687 5.009119 0.000000 2.721586 4.087708 4.738908 3.450140 2.186450 5.174124 5.173112 3.909758 2.167610 3.443670 1.096759 2.768138 4.451464 4.850348 5.617818 6.262047 6.856758 7.127275 5.574860 4.708389 6.222490 5.316008 5.309685 6.223131 4.710515 5.006676 2.478331 4.341449 0.000000 3.131484 4.586752 10.154778 8.658863 5.906045 10.689459 10.689678 8.335199 7.732527 7.061152 6.333926 4.571582 2.187420 3.478608 1.094122 3.965053 2.182869 3.459170 10.730243 10.332884 11.785347 10.548260 10.544148 11.786110 10.337145 9.228479 8.230387 7.074706 5.753014 0.000000 4.838289 2.761859 9.187670 7.753780 5.208554 10.037052 10.033382 6.672080 7.661338 5.320127 6.522660 4.048041 3.453400 2.170484 3.964693 1.093864 3.462329 2.191954 9.232070 10.218736 11.050165 9.686785 9.677732 11.045357 10.219150 7.036668 8.643148 4.546448 6.799763 5.058807 0.000000 5.059772 5.317818 11.742361 10.212870 7.346901 12.387386 12.385970 9.586986 9.528180 8.200140 8.130545 5.884444 3.414030 3.918814 2.171081 3.447286 1.095312 2.182816 12.138904 12.193661 13.484385 12.140211 12.133758 13.482917 12.196427 10.304947 10.198413 7.882117 7.780369 2.504947 4.363440 0.000000 5.695075 4.661564 11.353845 9.858598 7.092210 12.126882 12.123815 8.931354 9.511724 7.532921 8.215567 5.701787 3.903889 3.427887 3.451902 2.170127 2.180265 1.095164 11.525537 12.158544 13.185495 11.791927 11.783380 13.181640 12.159681 9.421682 10.378143 6.909033 8.198637 4.353777 2.527584 2.503750 0.000000 1.4358751 0.1470863 0.1374676 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= 206 207 207 208 208 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8549 LenP2D= 27320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.56D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 207 207 207 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1070.15017578976 -1070.13118735452 0.018988435236 -1070.38382380924 -0.252636454718 -1069.60013787857 0.783685930667 -1070.44734475597 -0.847206877396 -1070.51716698035 -0.069822224381 -1070.52312776179 -0.005960781446 -1070.52351819302 -0.000390431222 -1070.52360392045 -0.000085727436 -1070.52360735899 -0.000003438539 -1070.52360951284 -0.000002153853 -1070.52360951499 -0.000000002149 -1070.52360968377 -0.000000168777 -1070.52360978525 -0.000000101476 -1070.52360979860 -0.000000013358 -1070.52360979912 -0.000000000511 -1070.52360979920 -0.000000000082 -1070.52360979918 0.000000000015 -1070.52360980 18 1.066755713994e+03 -5.065201969829e+03 1.648929865401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.00985834e-01 -2.78379311e-01 1.07462050e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016318579 -0.039990192 0.009976566 0.017020314 0.017239379 -0.002604189 -0.001765746 0.007255787 0.002883608 -0.011760608 0.006279479 0.002410036 0.007572456 0.003658962 -0.000935669 -0.003627588 -0.001121019 0.004912964 -0.003608632 0.002345575 -0.004745913 0.000927899 0.004095271 0.000888637 -0.002734389 -0.005221529 -0.001601002 0.005082482 0.009472367 0.001308714 -0.000167552 -0.007891777 -0.000833226 -0.001689081 -0.002407532 -0.000384754 0.001506296 0.010630577 -0.003523319 -0.015612873 0.012634660 -0.002564580 0.003698307 -0.010963881 0.002747027 -0.003477248 0.006438244 -0.001615870 0.010013838 -0.002746751 0.000667865 0.010287324 0.006490906 -0.001815308 0.003809926 -0.006795363 -0.002547127 0.001834871 -0.005750616 -0.003126104 -0.007022986 0.000846885 -0.000092700 0.002366395 0.000830194 0.005250521 0.002304745 0.004019048 -0.003372162 -0.007028451 0.000562162 0.000699492 0.001906559 -0.006439686 -0.001338740 -0.003134596 0.003274821 0.001417395 -0.002034200 -0.003557793 -0.001594753 0.002450879 0.000196392 0.000341528 0.002765486 -0.002247221 -0.001002824 0.001116246 -0.003727572 0.000946547 -0.001120649 0.002538283 -0.000702859 0.003554060 -0.001991139 0.000517060 0.002885098 0.002043079 -0.000566862 0.039990192 0.006846091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1070.53445884889 -1070.53447684367 -0.000017994774 -1070.53447600599 0.000000837678 -1070.53447700375 -0.000000997763 -1070.53447704354 -0.000000039791 -1070.53447705026 -0.000000006718 -1070.53447705068 -0.000000000424 -1070.53447705072 -0.000000000031 -1070.53447705072 -0.000000000003 -1070.53447705 9 1.065925290239e+03 -5.031152936316e+03 1.632419070137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 939524096 MDV= 654436037 LenX= 654436037 LenY= 654388072 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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1S|2S|33 H 1S|2S 0.74107 1.22729 0.97880 1.00600 1.08657 0.86747 1.79058 1.79717 1.80712 0.21157 0.21064 0.20962 0.60434 0.68775 0.80817 0.32999 0.54706 0.87123 1.15972 0.83029 0.88290 0.75312 0.94151 1.10278 0.88840 -0.03730 0.22701 0.28417 1.17432 0.81408 0.72198 0.61308 0.85171 0.91180 0.85577 0.07440 0.18188 0.04133 1.17445 0.81394 0.75992 0.40278 0.91102 0.91134 0.74040 -0.15145 -0.31215 0.18903 1.17433 0.81386 0.75246 0.44625 0.88672 0.92849 0.80165 -0.19870 -0.32969 0.19568 1.17427 0.81433 0.72641 0.69149 0.90913 0.90130 0.88775 0.20957 0.19751 0.17913 1.17427 0.81433 0.72643 0.69143 0.90953 0.91486 0.87381 0.21044 0.22210 0.15369 1.17439 0.81400 0.74948 0.57383 0.92216 0.92659 0.76544 0.10519 0.17230 0.25461 1.17436 0.81398 0.74870 0.56145 0.92358 0.92761 0.76867 0.10167 0.14224 0.24581 1.17439 0.81396 0.75399 0.56653 0.93448 0.92912 0.74333 0.11256 0.14041 0.22210 1.17437 0.81395 0.74949 0.58049 0.92777 0.92677 0.75824 0.08061 0.12945 0.24396 1.17457 0.81375 0.76068 0.68331 0.93219 0.79838 0.78774 -0.05439 0.21052 0.26669 1.17441 0.81384 0.74442 0.66165 0.88744 0.88191 0.81930 0.03084 0.04791 0.27682 1.17438 0.81396 0.76922 0.32630 0.86911 0.90011 0.82018 -0.04461 -0.15255 0.20019 1.17436 0.81411 0.75050 0.54546 0.89643 0.94395 0.77914 -0.01414 0.16024 0.22829 1.17438 0.81407 0.75341 0.54957 0.91157 0.94049 0.76276 0.01798 0.19284 0.23409 1.17442 0.81417 0.75603 0.52930 0.93237 0.90680 0.76053 0.13481 -0.01188 0.24253 1.17441 0.81417 0.75558 0.51813 0.92797 0.91435 0.76360 0.07450 0.02401 0.24729 0.51786 0.27055 0.51141 0.27711 0.51077 0.27478 0.51070 0.26005 0.51069 0.26000 0.51080 0.27472 0.51142 0.27728 0.51589 0.24776 0.51640 0.25103 0.51187 0.21464 0.51525 0.25349 0.51415 0.24034 0.51256 0.22909 0.51515 0.25490 0.51527 0.25370 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.217568 -0.032603 -0.240359 0.560723 0.528947 -0.690905 -0.690881 -0.457973 -0.408059 -0.390871 -0.385102 -0.373428 -0.338550 0.323714 -0.278330 -0.351176 -0.239076 -0.214016 0.211596 0.211475 0.214455 0.229247 0.229301 0.214485 0.211302 0.236348 0.232576 0.273491 0.231258 0.245511 0.258355 0.229946 0.231035 0.00000 -4.29311964e-01 -1.67810597e-01 -2.59136982e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0912 -0.4265 -0.0659 1.1735 -87.5659 -105.9998 -119.7694 -1.3760 -0.0875 2.0567 16.8792 -1.5548 -15.3243 -1.3760 -0.0875 2.0567 45.9037 49.8160 12.7187 9.8692 17.4600 3.8804 -7.5132 17.5976 3.6201 2.4990 -8340.4500 -864.8639 -323.4812 7.2259 -9.9801 54.2067 -28.7789 -9.2694 -52.0403 -1584.1730 -1737.6271 -221.7201 22.3135 -0.7864 14.4091 0 -1070.5344771 6.317E-9 4.316E-5 12.5492482,-1.1559697,-11.3932785,-1.0230137,-0.0650765,1.5291235 C01 [X(C16H15N1S1)] -0.429312 -0.1678106 -0.0259137 @ -0.000107653 0.000066604 0.000010784 0.000046227 0.000177088 0.000056748 0.000033136 0.000038903 -0.000025298 -0.000035355 0.000030007 0.000026634 -0.000002259 0.000078206 -0.000005296 -0.000010917 -0.000029801 0.000044025 -0.000017160 -0.000010361 -0.000032564 -0.000003545 -0.000027448 0.000007234 0.000018122 -0.000000748 -0.000018381 -0.000016878 0.000025248 0.000031426 -0.000031762 -0.000029913 0.000007659 0.000002844 -0.000286587 -0.000086955 0.000102676 0.000033592 0.000018485 -0.000035507 -0.000045586 -0.000027635 0.000012426 -0.000002072 0.000016460 0.000007842 -0.000011555 0.000000908 -0.000001294 -0.000004585 -0.000008165 0.000014724 0.000017167 0.000000167 0.000010500 0.000010622 -0.000002602 0.000010713 -0.000001094 -0.000006772 0.000001492 0.000006511 -0.000010458 0.000001898 -0.000001944 -0.000007331 0.000000199 0.000000959 0.000013161 0.000008593 0.000002040 0.000017815 -0.000001248 -0.000008626 0.000001812 -0.000004584 0.000010979 -0.000006635 -0.000004861 -0.000011260 -0.000003514 -0.000003436 -0.000007539 -0.000001875 0.000016454 0.000000195 0.000001875 0.000005574 -0.000004030 -0.000008900 -0.000012588 0.000002458 -0.000000219 0.000001014 -0.000013809 -0.000004361 -0.000005386 -0.000003621 0.000001765 238.24289999999985 AuxInfo=1/0/N:6,7,18,17,16,15,8,9,10,11,3,4,5,14,13,12,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s1s2s5;s1;s2s13;s13;s14;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000233874 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H15NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.24289999999985 0 1 AuxInfo=1/0/N:6,7,18,17,16,15,8,9,10,11,3,4,5,14,13,12,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s1s2s5;s1;s2s13;s13;s14;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28344.inp" -scrdir="/scratch/" chk=000233874-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 000233874 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000058 0.012750 0.003876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.613854e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.2741025559 218 504 218 67 67 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 33 33 33 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.24289999999985 AuxInfo=1/0/N:6,7,18,17,16,15,8,9,10,11,3,4,5,14,13,12,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s1s2s5;s1;s2s13;s13;s14;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.701681 0.000000 7.030829 6.697285 0.000000 5.548009 5.197147 1.529734 0.000000 2.909405 2.479304 4.396770 2.867044 0.000000 7.589707 7.507264 1.552577 2.548925 5.174728 0.000000 7.590853 7.505176 1.552617 2.548657 5.174277 2.556483 0.000000 5.363113 4.338978 2.566178 1.419682 2.455150 3.634559 3.634484 0.000000 4.605244 4.935530 2.572098 1.420970 2.457398 3.159702 3.159185 2.432945 0.000000 4.226950 2.932216 3.867556 2.466275 1.422927 4.817587 4.817293 1.407409 2.818717 0.000000 3.203473 3.761183 3.869039 2.463474 1.421742 4.466195 4.465551 2.813058 1.406856 2.445271 0.000000 1.879682 1.320556 5.862008 4.332374 1.465686 6.598810 6.598209 3.785552 3.812958 2.490510 2.529626 0.000000 1.807225 2.399652 8.354580 6.828134 3.975582 9.003715 9.003175 6.318119 6.115139 4.983115 4.720659 2.539034 0.000000 2.672459 1.403711 8.026450 6.508478 3.686920 8.783769 8.781940 5.727094 6.086307 4.323840 4.790607 2.274309 1.436210 0.000000 2.896392 3.712386 9.729778 8.207852 5.369438 10.340658 10.340097 7.725969 7.427229 6.389124 6.021810 3.944619 1.408047 2.481075 0.000000 4.026255 2.501768 9.185441 7.694595 4.960129 9.979972 9.977179 6.764563 7.402408 5.364067 6.151886 3.622267 2.465442 1.416109 2.870966 0.000000 4.158673 4.222673 10.686226 9.156569 6.289620 11.355667 11.354141 8.501202 8.520435 7.110794 7.133342 4.824220 2.419985 2.823570 1.413559 2.460927 0.000000 4.600899 3.755949 10.444136 8.932425 6.120503 11.193877 11.191359 8.084661 8.509054 6.677664 7.187552 4.697240 2.808850 2.433583 2.467424 1.408156 1.421698 0.000000 7.647288 6.931086 1.108675 2.142246 4.844309 2.163271 2.163200 2.596893 3.453271 4.003075 4.605719 6.275255 8.811103 8.311424 10.210986 9.360210 11.060703 10.680674 0.000000 7.267381 7.579977 2.206922 2.840804 5.168562 1.105865 2.833872 4.117987 2.922353 5.115822 4.206188 6.536732 8.811177 8.769132 10.092098 10.043062 11.199493 11.176805 3.096297 0.000000 8.679692 8.558169 2.198309 3.506974 6.238018 1.105805 2.787215 4.527855 4.187511 5.797287 5.532316 7.675384 10.097726 9.854504 11.438745 11.031715 12.448793 12.264648 2.502120 1.786470 0.000000 7.515565 7.264876 2.207720 2.797011 5.095193 1.104734 3.525252 3.575178 3.459817 4.660559 4.570119 6.449298 8.821739 8.532696 10.153234 9.670728 11.107662 10.891555 2.517843 1.786272 1.792222 0.000000 7.513139 7.258098 2.207968 2.794513 5.090975 3.525450 1.104725 3.573820 3.455186 4.657873 4.564890 6.444628 8.816777 8.526076 10.148075 9.662733 11.101126 10.883766 2.519971 3.854348 3.800951 4.384024 0.000000 8.681330 8.555497 2.198409 3.506702 6.237462 2.789742 1.105756 4.526416 4.188380 5.795886 5.532676 7.674637 10.097260 9.852230 11.438387 11.028160 12.447133 12.261550 2.500157 3.167691 2.563238 3.801407 1.792026 0.000000 7.272508 7.581871 2.206685 2.842770 5.171809 2.831015 1.105845 4.120641 2.924503 5.118967 4.208880 6.540058 8.814721 8.771390 10.095640 10.044398 11.202137 11.178470 3.096031 2.659840 3.159737 3.853230 1.786361 1.786391 0.000000 6.343653 4.990609 2.762000 2.176103 3.444909 3.860343 3.860843 1.096918 3.428663 2.167761 3.909969 4.657101 7.144433 6.394135 8.547832 7.285397 9.210655 8.656048 2.326450 4.581844 4.570442 3.732943 3.734173 4.568548 4.584471 0.000000 5.165042 5.891105 2.781844 2.183395 3.443148 3.035108 3.034705 3.431965 1.096310 3.914956 2.163225 4.690335 6.813835 6.953813 8.052877 8.311522 9.233816 9.345893 3.836925 2.455979 3.960399 3.542222 3.537532 3.962605 2.457214 4.342275 0.000000 4.551248 2.583648 4.750120 3.461639 2.169557 5.719729 5.719577 2.184973 3.912942 1.094316 3.431220 2.676868 4.906390 3.965471 6.271026 4.776016 6.787501 6.155296 4.691519 6.112460 6.652286 5.465817 5.463905 6.650454 6.115803 2.512687 5.009119 0.000000 2.721585 4.087707 4.738908 3.450139 2.186451 5.174124 5.173112 3.909758 2.167611 3.443669 1.096758 2.768139 4.451464 4.850348 5.617818 6.262047 6.856757 7.127274 5.574860 4.708389 6.222490 5.316008 5.309685 6.223131 4.710516 5.006676 2.478331 4.341448 0.000000 3.131484 4.586752 10.154778 8.658862 5.906045 10.689460 10.689678 8.335199 7.732527 7.061152 6.333926 4.571581 2.187420 3.478608 1.094121 3.965052 2.182868 3.459169 10.730243 10.332884 11.785347 10.548260 10.544149 11.786110 10.337145 9.228480 8.230388 7.074705 5.753014 0.000000 4.838289 2.761860 9.187671 7.753780 5.208554 10.037053 10.033383 6.672080 7.661339 5.320127 6.522661 4.048041 3.453400 2.170484 3.964693 1.093864 3.462329 2.191953 9.232069 10.218736 11.050165 9.686786 9.677732 11.045358 10.219150 7.036669 8.643148 4.546448 6.799763 5.058807 0.000000 5.059772 5.317818 11.742361 10.212870 7.346901 12.387386 12.385970 9.586986 9.528181 8.200139 8.130545 5.884444 3.414030 3.918814 2.171081 3.447286 1.095313 2.182816 12.138904 12.193661 13.484385 12.140212 12.133759 13.482917 12.196428 10.304948 10.198413 7.882116 7.780369 2.504946 4.363440 0.000000 5.695075 4.661564 11.353845 9.858597 7.092209 12.126882 12.123815 8.931354 9.511724 7.532921 8.215567 5.701786 3.903889 3.427887 3.451901 2.170127 2.180265 1.095164 11.525537 12.158544 13.185494 11.791927 11.783380 13.181640 12.159681 9.421682 10.378143 6.909033 8.198636 4.353776 2.527584 2.503750 0.000000 C16H15NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.24289999999985 AuxInfo=1/0/N:6,7,18,17,16,15,8,9,10,11,3,4,5,14,13,12,2,1/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.3,17.2/rA:33SN2CC3C3CCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;s4;s4;s5s8;s5s9;s1s2s5;s1;s2s13;s13;s14;s15;s16s17;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4358751 0.1470863 0.1374676 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10153 NPrTT= 51143 LenC2= 8549 LenP2D= 27320. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.56D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 206 206 206 207 207 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1070.17506149550 -1070.10413674711 0.070924748391 -1070.38081746290 -0.276680715795 -1070.43154425276 -0.050726789854 -1070.52799523428 -0.096450981522 -1070.53251571371 -0.004520479429 -1070.53422406984 -0.001708356129 -1070.53439043745 -0.000166367613 -1070.53442624371 -0.000035806265 -1070.53444743328 -0.000021189563 -1070.53444702684 0.000000406441 -1070.53444763049 -0.000000603651 -1070.53444769109 -0.000000060607 -1070.53444773880 -0.000000047710 -1070.53444774040 -0.000000001597 -1070.53444774052 -0.000000000123 -1070.53444774056 -0.000000000042 -1070.53444774 17 1.065925475226e+03 -5.031153477362e+03 1.632419451840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 939524096 MDV= 654435677 LenX= 654435677 LenY= 654387712 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523544 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185784. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.04D+03 2.70D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.75D+02 2.86D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 9.87D-01 1.07D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 4.57D-04 2.16D-03. 72 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 1.28D-07 4.11D-05. 13 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.57D-11 3.82D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 3.04D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 483 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.733 -5.352 184.379 -0.047 -0.045 93.220 674.631 -21.596 447.297 -0.134 -0.155 139.103 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2011.800S 2017-12-19T02:00:44.000+01:00 -88.11501 -14.00893 -9.97576 -9.94649 -9.94541 -9.92909 -9.92029 -9.91991 -9.91608 -9.91522 -9.91410 -9.91335 -9.91241 -9.91055 -9.91024 -9.90897 -9.88787 -9.88785 -7.71630 -5.73805 -5.73413 -5.72746 -0.89119 -0.79157 -0.77789 -0.73830 -0.72799 -0.69282 -0.68294 -0.67251 -0.65232 -0.61753 -0.58860 -0.56453 -0.54743 -0.53918 -0.52138 -0.50699 -0.46409 -0.44183 -0.43930 -0.42640 -0.41240 -0.40172 -0.39506 -0.38457 -0.38252 -0.38048 -0.37242 -0.37038 -0.35456 -0.34580 -0.34310 -0.33347 -0.32904 -0.31301 -0.30845 -0.30275 -0.29689 -0.29040 -0.28628 -0.26985 -0.24448 -0.23318 -0.22986 -0.21198 -0.20088 -0.08953 -0.04444 -0.04106 -0.02785 -0.01874 0.01061 0.03788 0.08289 0.09719 0.09836 0.10597 0.10823 0.10869 0.11225 0.12886 0.13067 0.13856 0.14291 0.14606 0.15351 0.15632 0.16382 0.16755 0.18419 0.18699 0.19061 0.20180 0.20343 0.20992 0.21490 0.21652 0.22535 0.24511 0.25436 0.25682 0.26232 0.26278 0.27270 0.27471 0.28129 0.29250 0.30002 0.30914 0.32394 0.32409 0.33024 0.33294 0.33632 0.34264 0.34435 0.35258 0.35626 0.36841 0.36916 0.37379 0.38125 0.38587 0.39401 0.39683 0.40061 0.40408 0.40970 0.41104 0.41974 0.42814 0.43214 0.43442 0.45012 0.45235 0.46020 0.46413 0.46969 0.49347 0.50752 0.52017 0.52758 0.55124 0.56555 0.57299 0.57814 0.60284 0.60567 0.60698 0.61932 0.62758 0.63233 0.64085 0.66207 0.66790 0.68411 0.69440 0.71445 0.74607 0.75208 0.80483 0.83925 0.88415 0.89319 0.90890 0.91191 0.93338 0.94760 0.95763 0.97011 0.99223 0.99919 1.00733 1.01874 1.03971 1.05530 1.07820 1.08961 1.10467 1.10688 1.12483 1.12628 1.14058 1.17638 1.18777 1.20432 1.22773 1.23222 1.25557 1.27829 1.36538 1.41323 1.45568 1.48438 1.50359 5.09619 5.13971 5.27145 7.52486 22.28393 22.36955 22.50538 22.53349 22.55629 22.56403 22.57669 22.61969 22.62431 22.63935 22.65942 22.67921 22.69705 22.73944 22.76729 22.79010 31.55954 191.80167 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 S N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.217660 -0.032467 -0.240363 0.560936 0.528905 -0.690965 -0.690965 -0.458004 -0.408101 -0.390939 -0.384961 -0.373650 -0.338415 0.323562 -0.278402 -0.351184 -0.239038 -0.214045 0.211607 0.211489 0.214460 0.229248 0.229302 0.214501 0.211319 0.236319 0.232602 0.273467 0.231217 0.245547 0.258377 0.229927 0.231052 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S N C C C C C C C C C C C C C C C C 0.217660 -0.032467 -0.028755 0.560936 0.528905 -0.035768 -0.035842 -0.221685 -0.175499 -0.117472 -0.153743 -0.373650 -0.338415 0.323562 -0.032855 -0.092807 -0.009112 0.017007 0.00000 4.27399353e-01 -1.75520636e-01 3.97358461e-04 3.88733247e+02 -5.35194180e+00 1.84379368e+02 -4.68146127e-02 -4.47970560e-02 9.32203960e+01 -13.7418 -2.7344 -0.0021 -0.0017 -0.0013 2.3643 22.1020 36.8653 46.1416 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6808 36.5652 46.1077 73.5161 96.8046 178.0739 178.4580 192.5344 214.6129 216.3876 248.1178 288.1209 311.5340 327.9949 384.2947 392.5069 401.1299 439.2920 466.1758 487.2589 521.8575 541.7148 562.6989 608.0330 617.8138 621.2234 651.6261 681.6386 733.4185 739.5364 753.5771 766.4239 838.5419 843.0667 860.6707 863.8514 889.4008 905.5796 917.2859 946.6779 955.7154 964.0769 984.4954 990.0780 1010.1332 1015.3888 1042.7517 1052.1399 1110.9991 1115.4929 1117.1942 1155.8572 1168.9498 1189.5992 1200.9824 1223.1489 1254.0852 1292.4473 1295.7670 1308.3050 1328.1132 1375.1160 1376.7787 1384.9140 1395.6155 1415.7651 1431.5380 1444.1582 1467.3763 1467.9097 1479.6880 1480.3255 1492.1094 1532.7462 1564.5456 1571.3151 1605.7793 1619.2976 2975.2270 2978.0127 2983.0844 3068.3620 3075.7535 3078.7006 3082.9298 3119.2913 3121.7096 3135.8317 3142.6462 3150.1177 3164.5026 3165.2362 3175.1535 3.3722 4.1886 3.8744 5.1083 4.3905 4.1051 3.4140 4.5827 3.8382 1.1011 1.1869 4.9023 4.5898 2.7548 4.4539 8.8148 2.8582 3.2520 3.1838 8.6250 3.9162 4.5849 2.9902 5.0207 4.7758 6.3901 7.7689 7.2002 2.5433 4.3063 3.5107 1.5897 1.3927 6.5647 1.4509 1.3990 2.5842 7.7992 1.1803 1.3832 1.4796 1.3750 1.3186 1.3775 2.9359 2.2216 5.0096 1.5680 2.5661 1.5287 1.5540 1.7504 1.1662 1.5849 1.6904 1.8931 1.8319 2.5788 1.6543 1.3215 1.6677 4.4628 1.1932 3.0002 1.2286 3.0845 2.9742 2.6223 1.0487 1.0466 1.0496 1.5799 1.5811 6.3131 6.1839 6.5081 7.1997 6.3842 1.0348 1.0352 1.0844 1.1001 1.0992 1.1006 1.0998 1.0868 1.0898 1.0856 1.0960 1.0903 1.0956 1.0949 1.0997 0.0009 0.0033 0.0049 0.0163 0.0242 0.0767 0.0641 0.1001 0.1042 0.0304 0.0431 0.2398 0.2625 0.1746 0.3875 0.8001 0.2710 0.3697 0.4077 1.2065 0.6284 0.7927 0.5578 1.0936 1.0740 1.4530 1.9436 1.9711 0.8060 1.3876 1.1746 0.5502 0.5770 2.7491 0.6332 0.6151 1.2044 3.7684 0.5851 0.7304 0.7962 0.7530 0.7530 0.7956 1.7650 1.3495 3.2093 1.0227 1.8662 1.1207 1.1427 1.3778 0.9389 1.3215 1.4365 1.6687 1.6975 2.5380 1.6365 1.3327 1.7331 4.9721 1.3326 3.3904 1.4100 3.6427 3.5911 3.2223 1.3304 1.3287 1.3540 2.0398 2.0741 8.7385 8.9185 9.4675 10.9379 9.8630 5.3971 5.4094 5.6858 6.1025 6.1269 6.1463 6.1586 6.2304 6.2569 6.2898 6.3775 6.3747 6.4641 6.4627 6.5324 0.0047 0.6981 0.3074 0.5692 0.5089 0.0147 0.0718 2.2498 0.8840 0.0331 0.3799 0.1024 2.8055 1.6801 0.4374 0.8866 0.0279 6.6667 2.9368 0.7329 9.4832 1.2882 14.3023 13.9251 5.8055 8.2387 21.8017 1.6855 23.3566 4.4304 0.1507 77.8847 19.3131 1.8108 30.6608 6.4598 3.7405 64.9608 4.2168 2.9268 0.0209 0.1532 0.0411 0.5384 3.3421 13.4940 6.3252 54.9552 1.0370 14.8161 5.7866 2.4773 0.0472 29.8184 4.2693 4.8514 8.8859 12.7354 10.5720 0.6880 12.7995 11.5799 15.0900 2.9613 8.4598 15.2905 18.2827 4.4392 6.5169 0.0019 14.0410 34.5594 68.7466 30.0841 1.7056 2.3893 2.8067 39.6024 30.5509 46.2911 19.3437 0.2916 115.6353 24.0031 40.4883 18.4319 23.7982 2.1067 14.9503 9.3890 17.6079 4.3913 24.5708 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 0.03 -0.05 0.21 -0.10 0.05 -0.21 -0.10 0.00 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 0.19 -0.07 0.22 -0.28 -0.05 0.20 -0.12 -0.08 0.37 -0.01 0.08 -0.37 -0.01 0.05 -0.20 -0.12 0.07 -0.22 -0.28 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 -0.20 0.00 0.00 -0.03 0.00 0.00 -0.19 0.00 0.00 -0.04 0.00 0.00 0.13 0.00 0.00 -0.08 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