Gaussian 09 GINC-KIMIK2033 CBGUSER 000174223 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.2913999999998 0 1 AuxInfo=1/0/N:16,14,17,18,19,20,13,11,15,21,10,9,8,12,7,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:33SSOO1O1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s6s9;s8;s2s6;s10;s11s13;s12;s11;s15;s15;s17;s18;s7s19s20;s13;s14;s16;s16;s16;s17;s18;s19;s20;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19172.inp" -scrdir="/scratch/" chk=000174223.chk nprocshared=4 mem=7500MB #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 000174223 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 32 16 16 16 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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 1 1 2 2 3 6 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 3 4 5 8 9 12 31 10 12 21 32 33 9 11 10 13 14 16 15 14 22 23 17 18 24 25 26 19 27 20 28 21 29 21 30 1.6308 1.4509 1.4502 1.7618 1.7242 1.7105 0.9858 1.3873 1.3126 1.4104 1.0113 1.0113 1.4041 1.3972 1.3982 1.4118 1.3905 1.496 1.4437 1.3979 1.0864 1.0873 1.3943 1.3943 1.0941 1.0943 1.0973 1.395 1.0871 1.3948 1.0856 1.3947 1.087 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 9 1 10 21 21 32 1 1 9 2 2 8 6 6 9 8 8 14 2 2 6 10 10 14 11 11 13 12 12 17 11 11 11 24 24 25 15 15 19 15 15 20 17 17 21 18 18 21 7 7 19 1 1 1 1 1 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 8 5 8 8 12 31 12 32 33 33 9 11 11 8 10 10 9 13 13 14 16 16 6 15 15 14 22 22 13 23 23 17 18 18 24 25 26 25 26 26 19 27 27 20 28 28 21 29 29 21 30 30 19 20 20 107.3963 108.5278 104.6935 121.2988 107.3997 106.3555 89.6742 115.54 109.5701 120.0379 120.0361 119.926 122.7554 118.9523 118.2923 129.0368 109.0852 121.8781 115.1672 126.1587 118.6741 120.869 121.2037 117.9273 116.5034 118.6379 124.8587 119.7528 120.302 119.9452 120.5336 120.9067 118.5595 119.9686 119.9369 120.0944 111.0721 112.3378 110.6181 111.1172 106.3727 104.9913 119.9429 121.399 118.6578 119.9521 123.7711 116.2561 120.0096 119.3039 120.6865 120.0005 119.3595 120.639 120.0125 119.987 120.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 8 3 3 4 4 5 5 12 12 9 9 12 12 10 10 32 32 33 33 1 1 11 11 1 1 9 9 2 2 8 8 6 6 9 9 8 8 16 16 8 8 8 14 14 14 2 2 6 6 10 10 22 22 12 12 18 18 12 12 17 17 15 15 27 27 15 15 28 28 17 17 29 29 18 18 30 30 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 8 8 8 8 8 8 9 9 12 12 10 10 12 12 21 21 21 21 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 31 31 31 9 11 9 11 9 11 8 10 6 15 9 13 2 15 19 20 19 20 2 10 2 10 14 16 14 16 6 13 6 13 14 22 14 22 13 23 13 23 24 25 26 24 25 26 17 18 17 18 11 23 11 23 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 7 20 7 20 7 19 7 19 -39.0036 -171.7818 74.9579 -24.0262 156.038 89.9328 -90.003 -138.8177 41.2465 -179.9966 0.0002 -0.0057 179.9694 -0.0091 179.9968 0.0094 -179.964 -179.9586 0.0476 -0.0511 179.955 0.0629 -179.9336 179.9991 0.0027 179.9373 -0.0194 -0.0014 -179.9581 0.005 179.9995 -179.9979 -0.0034 179.9967 0.0312 0.0028 -179.9627 0.001 179.8528 179.959 -0.1892 -78.5718 46.5799 163.5414 101.4703 -133.378 -16.4164 -159.9985 19.9823 19.9744 -160.0448 -0.0017 -179.8569 179.964 0.1087 179.9893 0.1863 0.0086 -179.7945 -179.9781 1.7423 0.0027 -178.2769 -0.0096 -179.9582 179.7988 -0.1498 -0.0128 -179.6533 178.3926 -1.2479 -179.9944 -0.0005 -0.0465 179.9473 -179.9944 0.0118 -0.3586 179.6476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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= 12561 NPrTT= 63310 LenC2= 10384 LenP2D= 32314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.54D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00203 0.00215 0.00821 0.01554 0.01555 0.01581 0.01775 0.01901 0.01931 0.01958 0.01985 0.02034 0.02052 0.02095 0.02152 0.02156 0.02157 0.02157 0.02159 0.02161 0.02173 0.02220 0.02237 0.02250 0.02828 0.07211 0.07258 0.10053 0.11039 0.14366 0.15558 0.15863 0.15964 0.15998 0.16000 0.16000 0.16001 0.16007 0.16024 0.16051 0.16099 0.16444 0.17762 0.20983 0.22003 0.22689 0.22982 0.23593 0.24076 0.24183 0.24655 0.25001 0.25008 0.25138 0.25432 0.26115 0.28266 0.30156 0.31152 0.33146 0.34111 0.34311 0.34434 0.35134 0.35149 0.35159 0.35194 0.35271 0.35420 0.36728 0.39521 0.39830 0.42197 0.42825 0.43065 0.43806 0.43942 0.45423 0.45752 0.45764 0.46184 0.46490 0.46533 0.46595 0.46644 0.49970 0.50335 0.51803 0.62023 0.69476 0.79644 0.95242 RFO step: Lambda=-4.31719040D-07. 1 2 3 0.00145729 0.00000162 0.00000000 0.00000157 0.00000036 0.00000036 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 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 3.51257 3.06580 3.04984 3.59705 3.41696 3.54141 1.89083 2.64153 2.50498 2.62544 1.92044 1.92042 2.65825 2.68562 2.73204 2.66849 2.68991 2.86965 2.75241 2.65214 2.06594 2.06882 2.69734 2.69094 2.08703 2.08981 2.08191 2.64453 2.06807 2.64889 2.07252 2.70141 2.07242 2.69864 2.07187 1.86814 1.89212 1.71883 2.06549 1.94909 1.93517 1.52513 1.84624 1.96695 2.11108 2.11008 2.06202 2.15237 1.98077 2.14950 2.30964 1.91401 2.05954 2.02441 2.16377 2.09500 2.03835 2.15746 2.08737 1.99426 2.10031 2.18859 2.09110 2.07000 2.12207 2.13283 2.06027 2.09008 2.08205 2.14020 2.06094 1.94357 1.95439 1.91926 1.86706 1.89418 1.88299 2.11408 2.06438 2.10472 2.11617 2.09480 2.07222 2.10408 2.09288 2.08623 2.10215 2.09286 2.08817 2.10691 2.10731 2.06896 0.57861 -1.66775 2.60084 -0.18036 2.99544 1.77810 -1.32929 -2.16118 1.01462 -3.13301 0.00484 -0.00655 -3.14044 -0.00225 3.13404 0.00621 3.13965 -3.14109 0.00043 -0.00182 3.13970 0.02533 -3.11227 3.12945 -0.00815 3.11894 -0.02130 0.01149 -3.12875 -0.00280 -3.13932 3.13566 -0.00086 -3.13014 0.00540 0.00595 3.14148 -0.00605 3.14055 3.13424 -0.00234 -1.19926 0.89038 2.98363 1.94372 -2.24982 -0.15656 3.13765 -0.00249 0.00466 -3.13547 -0.00239 3.13410 -3.13774 -0.00125 -3.13983 0.00133 0.00037 3.14153 3.13965 -0.00002 -0.00050 -3.14017 0.00016 3.14146 -3.14099 0.00032 0.00009 -3.14048 3.13979 -0.00079 3.14096 -0.00056 -0.00035 3.14131 -3.14109 0.00044 -0.00051 3.14102 -0.00012 -0.00030 -0.00006 0.00002 0.00004 0.00018 -0.00001 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00005 0.00003 0.00007 -0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00008 -0.00007 0.00002 -0.00001 -0.00005 0.00003 -0.00001 0.00008 0.00002 0.00000 0.00001 -0.00001 0.00018 -0.00017 -0.00001 0.00006 -0.00001 -0.00004 0.00002 -0.00005 0.00002 0.00003 -0.00008 0.00005 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00004 0.00004 0.00005 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00024 0.00004 0.00003 -0.00047 0.00055 -0.00006 0.00005 -0.00014 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00021 -0.00008 0.00003 0.00004 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00067 -0.00045 -0.00001 -0.00006 -0.00010 -0.00002 0.00003 0.00057 0.00014 -0.00002 0.00000 0.00002 0.00031 -0.00039 0.00009 0.00006 0.00013 -0.00019 -0.00012 0.00000 0.00012 0.00003 0.00003 -0.00006 -0.00018 -0.00008 0.00026 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00006 0.00002 -0.00003 0.00001 -0.00008 -0.00012 0.00003 0.00014 -0.00005 0.00009 -0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00234 0.00226 0.00244 -0.00057 -0.00058 0.00014 0.00014 -0.00006 -0.00007 0.00049 0.00013 -0.00010 -0.00014 0.00008 -0.00045 0.00003 0.00007 -0.00005 -0.00007 0.00002 0.00000 -0.00035 0.00003 -0.00035 0.00003 -0.00011 -0.00024 -0.00012 -0.00025 -0.00016 0.00036 -0.00045 0.00006 0.00051 0.00053 -0.00004 -0.00003 0.00014 0.00005 0.00026 0.00017 -0.00093 -0.00088 -0.00083 -0.00106 -0.00101 -0.00096 -0.00043 -0.00055 -0.00048 -0.00060 -0.00006 0.00003 -0.00007 0.00001 -0.00001 -0.00011 0.00011 0.00001 0.00002 0.00012 -0.00010 0.00000 -0.00007 -0.00011 0.00004 0.00000 0.00006 0.00008 -0.00004 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0.00008 -0.00011 0.00003 -0.00015 -0.00007 0.00021 0.00000 -0.00004 0.00004 -0.00006 -0.00001 0.00007 0.00004 -0.00002 -0.00002 -0.00023 0.00011 -0.00001 0.00016 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00008 0.00007 0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00115 0.00101 0.00119 0.00188 0.00144 0.00283 0.00239 0.00257 0.00213 -0.00009 -0.00031 0.00025 0.00047 -0.00015 -0.00005 -0.00010 -0.00034 0.00003 0.00003 0.00008 0.00008 -0.00060 -0.00037 -0.00013 0.00010 0.00020 -0.00037 -0.00025 -0.00082 0.00034 0.00024 0.00015 0.00006 -0.00017 -0.00016 -0.00006 -0.00006 0.00024 0.00010 0.00079 0.00065 -0.00231 -0.00218 -0.00211 -0.00289 -0.00277 -0.00270 -0.00059 -0.00052 -0.00034 -0.00027 -0.00009 0.00004 -0.00010 0.00004 -0.00007 0.00004 -0.00013 -0.00002 0.00005 -0.00003 0.00011 0.00003 0.00007 0.00007 -0.00005 -0.00005 -0.00004 -0.00008 0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 3.51229 3.06529 3.04974 3.59701 3.41671 3.54213 1.89077 2.64156 2.50485 2.62541 1.92044 1.92042 2.65829 2.68571 2.73222 2.66841 2.68987 2.86975 2.75234 2.65214 2.06595 2.06883 2.69734 2.69098 2.08703 2.08983 2.08189 2.64453 2.06808 2.64886 2.07253 2.70143 2.07243 2.69869 2.07188 1.86906 1.89151 1.71881 2.06542 1.94887 1.93520 1.52509 1.84706 1.96706 2.11108 2.11011 2.06199 2.15286 1.98028 2.14952 2.30969 1.91413 2.05936 2.02436 2.16368 2.09514 2.03843 2.15735 2.08740 1.99411 2.10024 2.18881 2.09109 2.06997 2.12211 2.13277 2.06026 2.09014 2.08209 2.14018 2.06092 1.94334 1.95451 1.91925 1.86723 1.89415 1.88299 2.11409 2.06438 2.10471 2.11618 2.09472 2.07229 2.10409 2.09288 2.08621 2.10217 2.09287 2.08815 2.10695 2.10732 2.06892 0.57976 -1.66673 2.60202 -0.17848 2.99688 1.78093 -1.32689 -2.15861 1.01674 -3.13309 0.00454 -0.00630 -3.13997 -0.00241 3.13399 0.00611 3.13931 -3.14106 0.00046 -0.00174 3.13978 0.02473 -3.11264 3.12932 -0.00805 3.11914 -0.02166 0.01124 -3.12957 -0.00247 -3.13908 3.13581 -0.00080 -3.13031 0.00523 0.00588 3.14142 -0.00581 3.14066 3.13503 -0.00169 -1.20157 0.88820 2.98152 1.94083 -2.25259 -0.15926 3.13706 -0.00301 0.00433 -3.13574 -0.00249 3.13415 -3.13784 -0.00120 -3.13989 0.00137 0.00025 3.14151 3.13970 -0.00005 -0.00039 -3.14014 0.00022 3.14153 -3.14103 0.00027 0.00006 -3.14056 3.13984 -0.00078 3.14097 -0.00055 -0.00034 3.14132 -3.14111 0.00041 -0.00049 3.14103 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000040 0.008352 0.001457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.192412e-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 1 1 2 2 3 6 6 7 7 7 8 8 9 10 11 11 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 3 4 5 8 9 12 31 10 12 21 32 33 9 11 10 13 14 16 15 14 22 23 17 18 24 25 26 19 27 20 28 21 29 21 30 1.8588 1.6224 1.6139 1.9035 1.8082 1.874 1.0006 1.3978 1.3256 1.3893 1.0163 1.0162 1.4067 1.4212 1.4457 1.4121 1.4234 1.5186 1.4565 1.4035 1.0932 1.0948 1.4274 1.424 1.1044 1.1059 1.1017 1.3994 1.0944 1.4017 1.0967 1.4295 1.0967 1.4281 1.0964 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 3 3 3 4 4 5 9 1 10 21 21 32 1 1 9 2 2 8 6 6 9 8 8 14 2 2 6 10 10 14 11 11 13 12 12 17 11 11 11 24 24 25 15 15 19 15 15 20 17 17 21 18 18 21 7 7 19 1 1 1 1 1 1 2 3 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 5 8 5 8 8 12 31 12 32 33 33 9 11 11 8 10 10 9 13 13 14 16 16 6 15 15 14 22 22 13 23 23 17 18 18 24 25 26 25 26 26 19 27 27 20 28 28 21 29 29 21 30 30 19 20 20 107.0365 108.4106 98.4819 118.3438 111.6746 110.877 87.3835 105.782 112.6978 120.9561 120.8987 118.1451 123.3219 113.4899 123.1575 132.3324 109.6645 118.0027 115.99 123.9746 120.0347 116.7888 123.6136 119.5976 114.2626 120.3388 125.397 119.8111 118.6024 121.5856 122.2021 118.0448 119.7525 119.2927 122.6242 118.0831 111.3582 111.9786 109.9653 106.9749 108.5287 107.8872 121.1281 118.2801 120.5918 121.2474 120.0231 118.7294 120.5546 119.9131 119.5323 120.4443 119.9121 119.6435 120.7173 120.7402 118.5424 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 4 5 8 3 3 4 4 5 5 12 12 9 9 12 12 10 10 32 32 33 33 1 1 11 11 1 1 9 9 2 2 8 8 6 6 9 9 8 8 16 16 8 8 8 14 14 14 2 2 6 6 10 10 22 22 12 12 18 18 12 12 17 17 15 15 27 27 15 15 28 28 17 17 29 29 18 18 30 1 1 1 1 1 1 1 1 1 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 8 8 8 8 8 8 9 9 12 12 10 10 12 12 21 21 21 21 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 31 31 31 9 11 9 11 9 11 8 10 6 15 9 13 2 15 19 20 19 20 2 10 2 10 14 16 14 16 6 13 6 13 14 22 14 22 13 23 13 23 24 25 26 24 25 26 17 18 17 18 11 23 11 23 19 27 19 27 20 28 20 28 21 29 21 29 21 30 21 30 7 20 7 20 7 19 7 33.1519 -95.5548 149.017 -10.3338 171.626 101.8776 -76.1625 -123.8266 58.1333 -179.5081 0.2776 -0.3753 -179.9341 -0.129 179.5672 0.3559 179.8889 -179.9712 0.0248 -0.1044 179.8917 1.4514 -178.3201 179.3043 -0.4672 178.702 -1.2202 0.6581 -179.2641 -0.1607 -179.8697 179.6599 -0.0491 -179.3439 0.3091 0.3407 179.9938 -0.3467 179.9404 179.5788 -0.1341 -68.7127 51.0149 170.9497 111.3672 -128.9052 -8.9705 179.7738 -0.1428 0.2672 -179.6494 -0.1371 179.571 -179.7795 -0.0714 -179.8989 0.0759 0.0215 179.9964 179.8889 -0.001 -0.0287 -179.9186 0.0089 179.9926 -179.9654 0.0183 0.0054 -179.9364 179.8967 -0.0451 179.9638 -0.0323 -0.0199 179.984 -179.9709 0.0252 -0.029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.2913999999998 AuxInfo=1/0/N:16,14,17,18,19,20,13,11,15,21,10,9,8,12,7,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:33SSOO1O1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s6s9;s8;s2s6;s10;s11s13;s12;s11;s15;s15;s17;s18;s7s19s20;s13;s14;s16;s16;s16;s17;s18;s19;s20;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.446204 0.000000 1.630823 2.837591 0.000000 1.450907 3.961930 2.485877 0.000000 1.450160 4.636776 2.503107 2.528676 0.000000 5.128083 2.579198 5.076620 5.685168 6.094264 0.000000 10.036088 6.633986 9.034899 10.336471 11.191512 6.483153 0.000000 1.761789 2.827344 2.687197 2.595731 2.577934 3.666599 9.348832 0.000000 2.784296 1.724184 3.015823 3.470103 3.793137 2.351497 7.998500 1.404115 0.000000 4.087452 2.550377 4.389788 4.712324 4.943922 1.387313 7.763786 2.449547 1.398237 0.000000 2.727465 4.066815 3.954795 3.414682 2.995861 4.187581 10.351858 1.397154 2.404831 2.805079 0.000000 4.921166 1.710452 4.497598 5.426389 6.022718 1.312578 5.642547 3.820952 2.421759 2.206217 4.714558 0.000000 4.578807 3.897730 5.260578 5.199599 5.159940 2.495802 8.977493 2.817566 2.417146 1.411791 2.421299 3.567029 0.000000 4.032759 4.484886 5.074446 4.656874 4.340435 3.741147 10.190886 2.424710 2.776442 2.430215 1.390531 4.618072 1.397874 0.000000 6.142758 2.716064 5.466249 6.571920 7.278719 2.444045 4.198830 5.212092 3.830413 3.603040 6.156039 1.443716 4.901646 6.031533 0.000000 3.036396 5.346696 4.532740 3.577157 2.726125 5.683613 11.787655 2.521099 3.792479 4.300498 1.496034 6.169446 3.771952 2.473924 7.603553 0.000000 7.337295 3.985163 6.795778 7.695739 8.476268 2.920270 3.705293 6.235590 4.835474 4.269707 7.005988 2.457489 5.367926 6.644520 1.394252 8.489973 0.000000 6.368692 3.010289 5.364637 6.804753 7.491271 3.662972 3.705018 5.784882 4.511467 4.632280 6.907927 2.457177 6.003140 7.001815 1.394346 8.276131 2.416145 0.000000 8.531868 5.107061 7.836129 8.854481 9.689530 4.305565 2.429449 7.544829 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4.601868 6.079373 6.350047 1.325578 5.709414 3.950690 2.544036 2.267400 4.878447 0.000000 4.711989 4.022430 5.399634 5.487549 5.476749 2.480747 9.013405 2.813049 2.475447 1.412102 2.474884 3.607298 0.000000 4.130126 4.621285 5.263227 4.823808 4.691037 3.742635 10.281541 2.422682 2.833652 2.436020 1.423438 4.695565 1.403451 0.000000 6.517867 2.896703 5.609596 7.308595 7.628658 2.472910 4.253357 5.373071 3.971240 3.670362 6.334921 1.456513 4.933099 6.106024 0.000000 3.058763 5.536350 4.803964 3.489894 3.111132 5.778233 12.069898 2.591361 3.892634 4.381905 1.518555 6.363325 3.850224 2.543109 7.817332 0.000000 7.726665 4.220378 6.965561 8.507682 8.806607 2.927328 3.726067 6.383621 4.986151 4.312221 7.149160 2.488610 5.336824 6.657269 1.427369 8.664671 0.000000 6.844633 3.198262 5.595105 7.583835 7.956540 3.761663 3.726410 6.052186 4.722039 4.781532 7.196884 2.526959 6.134188 7.187628 1.423986 8.610291 2.445152 0.000000 8.969259 5.357484 8.049044 9.723187 10.052591 4.326472 2.450049 7.722427 6.317349 5.708464 8.535721 3.780377 6.727541 8.055492 2.461908 10.048624 1.399424 2.821753 0.000000 8.220459 4.594405 6.893945 8.924600 9.315750 4.934271 2.449049 7.451972 6.112557 6.074740 8.578323 3.808320 7.381156 8.503339 2.462401 10.003962 2.823706 1.401731 2.456364 0.000000 9.212032 5.533534 8.041454 9.933797 10.305429 5.184145 1.389325 8.214189 6.820897 6.487691 9.198436 4.320144 7.660014 8.909606 2.864033 10.680755 2.456803 2.456171 1.429523 1.428058 0.000000 5.805066 4.821854 6.444814 6.541197 6.533850 2.723931 8.996292 3.906168 3.458500 2.160398 3.469820 4.017047 1.093248 2.184521 5.162380 4.727317 5.270276 6.484794 6.609228 7.619437 7.695783 0.000000 4.957563 5.714219 6.252104 5.533729 5.335563 4.640060 11.179314 3.412363 3.928371 3.427749 2.165652 5.693673 2.166368 1.094772 7.068991 2.711414 7.499688 8.208192 8.886800 9.497278 9.823406 2.519423 0.000000 3.097217 5.834845 4.793243 3.814288 2.576832 6.276324 12.443663 2.984203 4.302526 4.905775 2.178836 6.781313 4.466667 3.225203 8.216779 1.104409 9.114243 8.939186 10.482344 10.332183 11.060771 5.350140 3.391717 0.000000 2.825481 5.716850 4.659321 2.752691 3.066584 6.278239 12.381540 2.884308 4.232170 4.915064 2.187692 6.730261 4.550738 3.335213 8.159963 1.105881 9.092821 8.844548 10.454158 10.240369 10.999842 5.467840 3.566206 1.776469 0.000000 4.147693 6.378226 5.877664 4.436784 4.161348 6.228024 12.678933 3.476181 4.642390 4.845603 2.159220 6.983938 4.012350 2.611641 8.436968 1.101698 9.152496 9.343859 10.550069 10.719635 11.292402 4.697155 2.318011 1.790743 1.784693 0.000000 7.786560 4.545001 7.274735 8.574401 8.827301 2.576856 4.617780 6.249902 4.910114 3.953916 6.813441 2.676106 4.745968 6.126791 2.171452 8.327830 1.094375 3.431228 2.171371 3.917950 3.452711 4.493442 6.865903 8.822456 8.833166 8.698456 0.000000 6.183570 2.724259 4.762797 6.897927 7.286849 4.096235 4.601786 5.669365 4.458427 4.849647 6.935637 2.771869 6.255930 7.143089 2.189378 8.260348 3.445793 1.096731 3.918415 2.155358 3.441581 6.775021 8.209715 8.531501 8.407050 9.084967 4.344682 0.000000 9.889250 6.338520 9.060545 10.640563 10.955195 4.978648 2.690504 8.536319 7.144640 6.376329 9.237669 4.653843 7.246810 8.621006 3.453169 10.756105 2.166048 3.918427 1.096675 3.451621 2.189003 6.971751 9.368674 11.216776 11.209403 11.176648 2.503282 5.015085 0.000000 8.654608 5.164394 7.170283 9.313387 9.727733 5.895876 2.691314 8.096007 6.818854 6.949381 9.305252 4.692383 8.298093 9.351489 3.452516 10.679631 3.920091 2.167872 3.452337 1.096387 2.188656 8.607997 10.375791 10.964214 10.851073 11.457304 5.014317 2.475663 4.361642 0.000000 2.338350 3.477733 1.000582 2.761293 3.245046 5.976043 9.742598 3.660033 3.906700 5.341479 4.915564 5.346761 6.267107 6.079229 6.247589 5.390674 7.637496 6.071148 8.650302 7.299960 8.525331 7.316622 7.040124 5.389063 5.061546 6.470424 8.017707 5.146361 9.689083 7.456709 0.000000 10.884985 7.256756 9.518414 11.554908 11.961599 7.254152 1.016252 10.083729 8.720428 8.521637 11.156016 6.298811 9.734621 10.954748 4.855147 12.610091 4.553074 4.058729 3.375427 2.665877 2.101311 9.795920 11.892544 12.950808 12.870406 13.277770 5.513176 4.759033 3.704078 2.474759 9.869282 0.000000 11.296082 7.618258 10.140787 12.002971 12.376896 6.972447 1.016242 10.226325 8.822569 8.339092 11.131978 6.285941 9.391568 10.710982 4.853998 12.634470 4.056196 4.552122 2.665400 3.373892 2.100724 9.259705 11.551961 13.035294 12.991111 13.180233 4.778800 5.499091 2.472227 3.704765 10.614867 1.743512 0.000000 0.6471855 0.1222185 0.1055233 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= 233 233 233 233 234 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 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 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= 12561 NPrTT= 63310 LenC2= 10192 LenP2D= 31457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.11D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 233 233 233 233 233 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1669.73259809582 -1669.50653035400 0.226067741824 -1670.16513826844 -0.658607914443 -1670.26094623592 -0.095807967474 -1670.45095672152 -0.190010485605 -1670.46145352528 -0.010496803759 -1670.46794857291 -0.006495047630 -1670.46832875537 -0.000380182461 -1670.46841734072 -0.000088585344 -1670.46842109750 -0.000003756789 -1670.46827374241 0.000147355091 -1670.46827325335 0.000000489067 -1670.46827397532 -0.000000721973 -1670.46827412626 -0.000000150944 -1670.46827415999 -0.000000033727 -1670.46827416163 -0.000000001640 -1670.46827416168 -0.000000000053 -1670.46827416177 -0.000000000083 -1670.46827416177 -0.000000000003 -1670.46827416 19 1.666946345523e+03 -7.794449510192e+03 2.525383365831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 983040000 MDV= 490619885 LenX= 490619885 LenY= 490556944 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.09927727e+00 -8.45941710e-01 7.54977468e-02 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 16 8 8 8 7 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 1 -0.062579928 -0.066763947 -0.021620659 0.007940209 0.068443738 0.004045106 -0.052711027 0.050910989 -0.044383541 0.022708175 0.044898220 0.171784913 0.125856617 0.021878563 -0.106920276 0.000085524 -0.019277810 -0.000183395 0.017391834 -0.003271992 -0.000091371 -0.034197574 -0.039430256 -0.008901463 0.034208558 0.007102039 0.000664915 0.007968679 -0.030316975 -0.000537387 0.025677362 0.011323548 0.002153480 -0.045389268 -0.029804831 -0.000393992 -0.002136637 -0.005564881 -0.000369978 -0.020377712 -0.016695975 -0.001232074 0.020855945 -0.002646308 -0.000893996 0.013243009 -0.011063048 0.003873008 -0.016757685 -0.013098935 0.003504678 -0.017627885 0.016255839 -0.003307634 0.007750669 -0.019015326 0.005047855 0.011628705 0.014715963 -0.004729271 -0.044525316 0.009035085 0.000313296 -0.004701633 -0.003707165 -0.000392184 0.005114423 -0.001136785 0.000308245 0.003263173 0.007423713 -0.001886898 0.003639531 0.008106733 -0.000808321 -0.000438531 -0.006385253 0.000727250 0.005898213 -0.002628368 0.000082869 0.008573083 0.001752730 -0.001221216 -0.004856357 -0.003576812 0.001578138 -0.003215879 0.005018001 -0.001560454 -0.004738747 0.006075883 0.005374292 -0.003459171 0.002718440 -0.000591464 -0.004090363 -0.001274816 0.000567528 0.171784913 0.031167633 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1670.56922221471 -1670.56949310184 -0.000270887131 -1670.56946074744 0.000032354397 -1670.56949585002 -0.000035102575 -1670.56962715690 -0.000131306884 -1670.56961719057 0.000009966325 -1670.56962780284 -0.000010612263 -1670.56962790248 -0.000000099643 -1670.56962804619 -0.000000143710 -1670.56962812644 -0.000000080253 -1670.56962812905 -0.000000002607 -1670.56962812927 -0.000000000218 -1670.56962812926 0.000000000011 -1670.56962812933 -0.000000000074 -1670.56962813 14 1.664295610032e+03 -7.638569496788e+03 2.450001944135e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 983040000 MDV= 490619885 LenX= 490619885 LenY= 490556944 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.320347 -88.126212 -18.806097 -18.782460 -18.782071 -14.031404 -14.010779 -9.977199 -9.975919 -9.972655 -9.970487 -9.960267 -9.951366 -9.927572 -9.926500 -9.926289 -9.923371 -9.917710 -9.917448 -9.916194 -9.901801 -7.910574 -7.726765 -5.929935 -5.929453 -5.927787 -5.749027 -5.744379 -5.737644 -1.003524 -0.922850 -0.898141 -0.896117 -0.863303 -0.809483 -0.781759 -0.745714 -0.726435 -0.704926 -0.690973 -0.683537 -0.646520 -0.631260 -0.588896 -0.576645 -0.559089 -0.547205 -0.521991 -0.494505 -0.492467 -0.488157 -0.467045 -0.454853 -0.434985 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0.81413 0.74319 0.54714 0.91354 0.91165 0.81143 0.12133 0.11869 0.26637 1.17446 0.81409 0.77182 0.31174 0.83220 0.95126 0.76489 -0.06704 -0.23602 0.17881 0.51138 0.22308 0.51433 0.23979 0.50210 0.21744 0.50428 0.23655 0.51136 0.26003 0.51180 0.21566 0.51527 0.25364 0.51451 0.26198 0.51454 0.26239 0.47202 0.14303 0.49416 0.19213 0.49411 0.19189 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 S O O O N 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 H 0.924250 0.316977 -0.558475 -0.512231 -0.486030 -0.031628 -0.681957 -0.186999 -0.360187 0.321847 0.484643 -0.385544 -0.370425 -0.394535 0.539669 -0.805113 -0.381764 -0.347902 -0.409127 -0.421777 0.503784 0.265540 0.245878 0.280455 0.259165 0.228609 0.272538 0.231087 0.223518 0.223073 0.384958 0.313702 0.314000 0.00000 -3.06457220e+00 -5.99160233e-01 2.28760554e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.7894 -1.5229 0.5815 7.9581 -98.3140 -122.0506 -150.3774 -21.0800 2.0531 0.5914 25.2667 1.5300 -26.7967 -21.0800 2.0531 0.5914 -562.6644 -44.4605 11.2693 -52.1472 -87.9360 10.7684 -40.6040 -34.0751 9.8416 4.2492 -7658.5821 -1671.1761 -310.3133 -810.6191 74.5043 -228.5381 45.3375 11.6087 44.9577 -1895.6718 -2067.2588 -439.0966 -4.5383 17.5656 -108.2146 0 -1670.5696281 5.147E-9 5.914E-5 18.7851632,1.1375415,-19.9227047,-15.6724615,1.5263968,0.4396967 C01 [X(C14H12N2O3S2)] -3.0645722 -0.5991602 0.2287606 @ 0.000087397 0.000132316 0.000255123 0.000077206 0.000153288 -0.000006459 0.000153792 -0.000061309 -0.000001304 -0.000062524 -0.000125977 -0.000273896 -0.000055800 0.000029939 0.000040312 -0.000008605 0.000009885 0.000000914 0.000036783 -0.000005333 0.000002601 -0.000079457 0.000072667 0.000003485 0.000013014 0.000012361 -0.000014029 0.000029389 -0.000042770 0.000004818 0.000008316 -0.000077674 0.000035320 -0.000146374 -0.000170584 0.000009715 -0.000021957 0.000007731 -0.000008142 0.000003252 0.000023347 -0.000012936 0.000060745 -0.000012005 0.000000679 0.000042727 0.000009498 -0.000057729 -0.000032428 -0.000003732 -0.000007218 -0.000042981 0.000020458 0.000000136 0.000025229 -0.000012765 0.000002285 0.000038873 0.000012498 0.000002458 -0.000062453 -0.000002947 0.000003010 -0.000007598 -0.000000823 0.000001249 0.000006721 -0.000001084 -0.000002090 -0.000018718 -0.000006557 -0.000003502 0.000001535 0.000026453 0.000018862 -0.000003257 0.000010715 0.000008953 0.000008389 -0.000002837 0.000000157 0.000013354 -0.000002124 0.000003658 -0.000006212 -0.000003033 0.000000616 -0.000006506 0.000003168 0.000004681 -0.000037546 0.000005804 -0.000018248 -0.000006763 0.000000842 0.000002512 -0.000007544 0.000000582 0.000004009 308.2913999999998 AuxInfo=1/0/N:16,14,17,18,19,20,13,11,15,21,10,9,8,12,7,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:33SSOO1O1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s6s9;s8;s2s6;s10;s11s13;s12;s11;s15;s15;s17;s18;s7s19s20;s13;s14;s16;s16;s16;s17;s18;s19;s20;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000174223 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C14H12N2O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.2913999999998 0 1 AuxInfo=1/0/N:16,14,17,18,19,20,13,11,15,21,10,9,8,12,7,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:33SSOO1O1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s6s9;s8;s2s6;s10;s11s13;s12;s11;s15;s15;s17;s18;s7s19s20;s13;s14;s16;s16;s16;s17;s18;s19;s20;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20270.inp" -scrdir="/scratch/" chk=000174223-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 000174223 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 32 16 16 16 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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| 0.000262 0.000066 0.113404 0.020635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.962760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1853.7023259071 250 576 250 83 83 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 0 308.2913999999998 AuxInfo=1/0/N:16,14,17,18,19,20,13,11,15,21,10,9,8,12,7,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:33SSOO1O1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s6s9;s8;s2s6;s10;s11s13;s12;s11;s15;s15;s17;s18;s7s19s20;s13;s14;s16;s16;s16;s17;s18;s19;s20;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.678980 0.000000 1.858772 2.757172 0.000000 1.622352 4.555658 2.802512 0.000000 1.613907 4.851013 2.820392 2.779006 0.000000 5.333106 2.703840 5.147045 6.175401 6.362289 0.000000 10.551365 6.878521 9.310283 11.249549 11.636136 6.546301 0.000000 1.903477 2.945172 2.849910 2.921701 2.901284 3.692406 9.597349 0.000000 2.922980 1.808174 3.035542 3.887474 4.024962 2.411487 8.206885 1.406683 0.000000 4.245237 2.668148 4.471041 5.110949 5.215658 1.397837 7.866461 2.445115 1.445733 0.000000 2.792746 4.237219 4.165350 3.528656 3.342144 4.259894 10.587604 1.421168 2.487026 2.864102 0.000000 5.239398 1.874033 4.601868 6.079373 6.350047 1.325578 5.709414 3.950690 2.544036 2.267400 4.878448 0.000000 4.711989 4.022429 5.399634 5.487549 5.476749 2.480746 9.013405 2.813048 2.475447 1.412102 2.474884 3.607298 0.000000 4.130126 4.621285 5.263227 4.823807 4.691037 3.742636 10.281541 2.422682 2.833652 2.436021 1.423438 4.695566 1.403451 0.000000 6.517867 2.896703 5.609597 7.308595 7.628659 2.472911 4.253357 5.373072 3.971240 3.670362 6.334921 1.456514 4.933099 6.106025 0.000000 3.058764 5.536350 4.803965 3.489894 3.111133 5.778233 12.069897 2.591361 3.892634 4.381905 1.518554 6.363325 3.850224 2.543108 7.817332 0.000000 7.726664 4.220377 6.965561 8.507681 8.806607 2.927328 3.726067 6.383620 4.986151 4.312220 7.149160 2.488610 5.336823 6.657269 1.427368 8.664671 0.000000 6.844633 3.198262 5.595106 7.583835 7.956540 3.761663 3.726410 6.052185 4.722039 4.781531 7.196884 2.526958 6.134188 7.187628 1.423985 8.610291 2.445152 0.000000 8.969258 5.357484 8.049043 9.723187 10.052590 4.326471 2.450049 7.722426 6.317349 5.708463 8.535721 3.780377 6.727540 8.055492 2.461907 10.048624 1.399424 2.821752 0.000000 8.220459 4.594406 6.893945 8.924601 9.315751 4.934272 2.449048 7.451972 6.112557 6.074740 8.578324 3.808321 7.381157 8.503340 2.462401 10.003962 2.823706 1.401731 2.456365 0.000000 9.212032 5.533534 8.041455 9.933797 10.305429 5.184145 1.389324 8.214189 6.820897 6.487690 9.198437 4.320144 7.660014 8.909606 2.864032 10.680755 2.456803 2.456171 1.429523 1.428058 0.000000 5.805066 4.821854 6.444814 6.541197 6.533850 2.723930 8.996292 3.906167 3.458500 2.160398 3.469820 4.017046 1.093247 2.184521 5.162380 4.727316 5.270276 6.484793 6.609228 7.619437 7.695783 0.000000 4.957564 5.714219 6.252104 5.533728 5.335564 4.640060 11.179314 3.412363 3.928371 3.427749 2.165652 5.693673 2.166368 1.094772 7.068992 2.711414 7.499687 8.208192 8.886800 9.497279 9.823406 2.519422 0.000000 3.097218 5.834845 4.793243 3.814288 2.576832 6.276323 12.443662 2.984203 4.302526 4.905774 2.178835 6.781312 4.466666 3.225202 8.216779 1.104409 9.114242 8.939185 10.482343 10.332183 11.060771 5.350139 3.391717 0.000000 2.825482 5.716850 4.659321 2.752691 3.066585 6.278238 12.381539 2.884308 4.232169 4.915064 2.187692 6.730261 4.550738 3.335212 8.159964 1.105881 9.092820 8.844548 10.454157 10.240369 10.999842 5.467840 3.566206 1.776469 0.000000 4.147693 6.378225 5.877664 4.436784 4.161348 6.228024 12.678933 3.476181 4.642390 4.845603 2.159220 6.983938 4.012350 2.611640 8.436968 1.101698 9.152496 9.343858 10.550068 10.719636 11.292402 4.697154 2.318011 1.790742 1.784693 0.000000 7.786560 4.545001 7.274736 8.574402 8.827302 2.576857 4.617780 6.249902 4.910115 3.953916 6.813442 2.676107 4.745968 6.126792 2.171453 8.327830 1.094375 3.431227 2.171371 3.917951 3.452711 4.493442 6.865903 8.822456 8.833167 8.698456 0.000000 6.183570 2.724259 4.762797 6.897927 7.286849 4.096235 4.601786 5.669365 4.458427 4.849647 6.935637 2.771869 6.255930 7.143090 2.189378 8.260348 3.445793 1.096732 3.918414 2.155358 3.441581 6.775021 8.209715 8.531501 8.407050 9.084967 4.344682 0.000000 9.889250 6.338520 9.060546 10.640564 10.955196 4.978649 2.690504 8.536320 7.144640 6.376329 9.237670 4.653844 7.246810 8.621006 3.453169 10.756106 2.166049 3.918427 1.096675 3.451621 2.189003 6.971751 9.368674 11.216776 11.209403 11.176648 2.503282 5.015086 0.000000 8.654608 5.164394 7.170283 9.313388 9.727733 5.895877 2.691314 8.096008 6.818854 6.949382 9.305253 4.692383 8.298094 9.351489 3.452516 10.679631 3.920091 2.167873 3.452337 1.096386 2.188656 8.607997 10.375792 10.964215 10.851073 11.457304 5.014317 2.475663 4.361642 0.000000 2.338349 3.477733 1.000581 2.761293 3.245045 5.976043 9.742597 3.660033 3.906700 5.341479 4.915564 5.346761 6.267106 6.079229 6.247589 5.390674 7.637496 6.071148 8.650302 7.299960 8.525332 7.316621 7.040124 5.389063 5.061546 6.470424 8.017708 5.146361 9.689083 7.456709 0.000000 10.884985 7.256756 9.518415 11.554909 11.961600 7.254152 1.016252 10.083729 8.720428 8.521637 11.156016 6.298812 9.734622 10.954749 4.855147 12.610091 4.553075 4.058729 3.375428 2.665877 2.101311 9.795920 11.892544 12.950808 12.870406 13.277770 5.513176 4.759034 3.704078 2.474759 9.869282 0.000000 11.296082 7.618258 10.140787 12.002971 12.376896 6.972447 1.016242 10.226325 8.822570 8.339092 11.131978 6.285940 9.391569 10.710982 4.853998 12.634470 4.056197 4.552122 2.665401 3.373892 2.100724 9.259706 11.551961 13.035293 12.991111 13.180233 4.778800 5.499091 2.472227 3.704765 10.614867 1.743511 0.000000 C14H12N2O3S2 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 0 308.2913999999998 AuxInfo=1/0/N:16,14,17,18,19,20,13,11,15,21,10,9,8,12,7,6,3,4,5,2,1/E:(3,4)(5,6)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,18.1,19.1/rA:33SSOO1O1N2NC3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s1;s1;;;s1;s2s8;s6s9;s8;s2s6;s10;s11s13;s12;s11;s15;s15;s17;s18;s7s19s20;s13;s14;s16;s16;s16;s17;s18;s19;s20;s3;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6471855 0.1222185 0.1055233 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= 12561 NPrTT= 63310 LenC2= 10192 LenP2D= 31457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.11D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 233 233 233 233 233 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1669.81798728844 -1669.14745735015 0.670529938290 -1669.85973178614 -0.712274435993 -1668.56972164020 1.290010145947 -1669.06151565167 -0.491794011471 -1670.52290358795 -1.461387936280 -1670.50639708001 0.016506507940 -1670.44318820897 0.063208871043 -1670.56531213659 -0.122123927627 -1670.56909246078 -0.003780324189 -1670.56951563993 -0.000423179144 -1670.56956345070 -0.000047810777 -1670.56956780360 -0.000004352901 -1670.56960207932 -0.000034275711 -1670.56960063175 0.000001447562 -1670.56960243472 -0.000001802962 -1670.56960231002 0.000000124692 -1670.56960254915 -0.000000239125 -1670.56960257213 -0.000000022983 -1670.56960257337 -0.000000001242 -1670.56960257348 -0.000000000109 -1670.56960257347 0.000000000015 -1670.56960257348 -0.000000000008 -1670.56960257 23 1.664295678416e+03 -7.638569585864e+03 2.450001978967e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327024. IVT= 209524 IEndB= 209524 NGot= 939524096 MDV= 447103573 LenX= 447103573 LenY= 447040632 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= 31375 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127570. 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= 31375 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= 1.39D-14 1.00D-09 XBig12= 1.73D+03 3.45D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 4.21D+02 4.08D+00. 99 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.64D+00 2.26D-01. 99 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 1.67D-03 4.91D-03. 87 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 2.97D-07 5.96D-05. 21 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 4.48D-11 6.54D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 8.17D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 507 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 468.319 -34.591 229.000 -0.202 -1.735 103.879 930.753 -109.281 535.301 3.864 -4.009 235.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2629.300S 2017-09-23T01:27:49.000+02:00 -88.32035 -88.12621 -18.80610 -18.78246 -18.78207 -14.03141 -14.01078 -9.97720 -9.97592 -9.97266 -9.97048 -9.96027 -9.95136 -9.92757 -9.92650 -9.92629 -9.92338 -9.91771 -9.91745 -9.91620 -9.90180 -7.91057 -7.72676 -5.92993 -5.92945 -5.92779 -5.74902 -5.74437 -5.73764 -1.00352 -0.92285 -0.89814 -0.89612 -0.86331 -0.80948 -0.78176 -0.74571 -0.72643 -0.70493 -0.69097 -0.68354 -0.64652 -0.63126 -0.58890 -0.57665 -0.55909 -0.54721 -0.52199 -0.49451 -0.49247 -0.48816 -0.46704 -0.45485 -0.43498 -0.43439 -0.41973 -0.41637 -0.40232 -0.39613 -0.39432 -0.38697 -0.38097 -0.37716 -0.36652 -0.35883 -0.35821 -0.34636 -0.34137 -0.32477 -0.32403 -0.31249 -0.28994 -0.28693 -0.28245 -0.27421 -0.26223 -0.25538 -0.24733 -0.24057 -0.23364 -0.22995 -0.22517 -0.18592 -0.12012 -0.09296 -0.07413 -0.06435 -0.04915 -0.03801 -0.02134 0.00043 0.00755 0.03006 0.03345 0.04061 0.05559 0.08736 0.09038 0.09181 0.10347 0.10484 0.10569 0.13464 0.14143 0.14605 0.14888 0.15031 0.15668 0.17109 0.17183 0.18241 0.20205 0.20604 0.21315 0.22202 0.24184 0.24631 0.25544 0.25761 0.26237 0.26939 0.27510 0.29014 0.29822 0.30312 0.30855 0.32037 0.32598 0.33193 0.33988 0.34311 0.34550 0.34976 0.35413 0.35798 0.36205 0.37012 0.37511 0.37597 0.38175 0.39212 0.39732 0.40411 0.40585 0.40906 0.41281 0.41719 0.42514 0.42752 0.44122 0.44501 0.46739 0.47734 0.47979 0.48540 0.50109 0.51038 0.51991 0.52792 0.53143 0.57219 0.57806 0.58139 0.58686 0.59744 0.60900 0.61602 0.61924 0.62466 0.62772 0.63524 0.64203 0.65535 0.66967 0.68018 0.69209 0.71303 0.72533 0.74472 0.75352 0.76178 0.77159 0.79207 0.80742 0.82338 0.83599 0.85356 0.87576 0.88358 0.89125 0.90160 0.91321 0.94618 0.95250 0.96219 0.97381 0.99371 1.00101 1.01907 1.03288 1.04830 1.05051 1.08405 1.09500 1.11766 1.12363 1.13063 1.18050 1.19213 1.20115 1.21666 1.24299 1.30897 1.35207 1.36239 1.38754 1.39929 1.42550 1.45771 1.50493 1.61716 5.03816 5.06868 5.09196 5.10603 5.17759 5.31969 7.35425 7.54997 22.25843 22.35377 22.50187 22.55466 22.56050 22.56507 22.58283 22.61512 22.65188 22.68487 22.69644 22.70898 22.77256 22.78444 31.46999 31.55901 41.37342 41.39455 41.45598 191.59195 191.83162 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 S O O O N 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 H 0.924199 0.316953 -0.558478 -0.512223 -0.486036 -0.031669 -0.681947 -0.187101 -0.360130 0.321880 0.484671 -0.385559 -0.370384 -0.394468 0.539597 -0.805047 -0.381804 -0.347845 -0.409037 -0.421808 0.503764 0.265536 0.245871 0.280438 0.259129 0.228596 0.272563 0.231087 0.223486 0.223091 0.384962 0.313713 0.314003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S S O O O N N C C C C C C C C C C C C C C 0.924199 0.316953 -0.173517 -0.512223 -0.486036 -0.031669 -0.054231 -0.187101 -0.360130 0.321880 0.484671 -0.385559 -0.104848 -0.148597 0.539597 -0.036885 -0.109241 -0.116758 -0.185551 -0.198717 0.503764 0.00000 3.09212160e+00 4.51310528e-01 1.96921917e-01 4.68319492e+02 -3.45913261e+01 2.28999784e+02 -2.02016942e-01 -1.73521270e+00 1.03878810e+02 -6.5212 -2.1123 0.0007 0.0019 0.0020 3.5607 17.0730 37.1317 44.6540 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 16.7753 37.0457 44.6030 62.3607 74.3103 90.6085 106.0279 134.9743 150.7249 158.3664 180.8801 193.6252 220.8245 246.0238 255.9032 275.9673 279.6069 316.8699 327.3710 344.0382 375.4834 395.3015 405.5809 405.6812 413.2371 425.5424 448.5091 481.6490 503.0966 507.5276 526.0040 553.2526 584.5398 594.0141 618.0730 624.1452 655.0727 711.6871 721.2979 740.7828 801.2108 815.2220 815.5898 832.7328 833.7776 840.0614 873.8428 918.1206 949.0694 950.5762 964.6832 982.0158 998.6950 1009.7358 1020.7627 1047.7662 1053.3861 1058.0997 1131.7445 1137.0477 1189.5012 1206.7704 1244.9970 1292.4914 1317.8991 1330.2157 1335.9174 1379.4060 1384.6142 1406.3019 1418.0787 1452.0480 1463.3583 1481.2812 1492.8868 1534.6234 1548.8782 1569.0857 1607.8685 1632.8335 1647.6978 2988.0629 3070.5171 3101.7487 3121.4063 3126.3465 3144.1833 3148.2393 3165.8580 3177.1143 3486.9281 3559.6221 3699.2256 7.7056 4.0304 5.3452 4.7043 4.2024 2.2592 4.4573 1.2182 6.8310 6.7407 4.1055 4.4337 4.4190 8.0129 5.4767 4.3711 5.5323 5.6560 5.9974 5.6987 5.3531 3.6032 3.0335 3.3714 1.2403 1.2702 6.4445 7.0165 4.8574 2.9877 7.2384 13.6028 4.2654 6.5536 7.6407 5.2707 7.9991 7.8140 4.7051 3.6535 7.1327 5.1059 1.3249 11.1245 1.3882 1.7106 7.4270 7.4399 7.1078 1.4204 1.3703 1.3562 2.7072 1.4981 1.4521 1.4584 1.4661 3.5119 1.3606 1.2369 1.3381 2.6949 2.3325 3.0493 1.4059 2.7800 3.8379 3.9339 4.4521 1.2271 4.9151 4.3865 1.0786 1.1130 4.2005 4.6553 5.3721 6.5236 8.2527 3.6258 1.3664 1.0378 1.0971 1.0994 1.0869 1.0895 1.0968 1.0890 1.0953 1.0965 1.0664 1.0451 1.1040 0.0013 0.0033 0.0063 0.0108 0.0137 0.0109 0.0295 0.0131 0.0914 0.0996 0.0791 0.0979 0.1270 0.2858 0.2113 0.1961 0.2548 0.3346 0.3787 0.3974 0.4447 0.3317 0.2940 0.3269 0.1248 0.1355 0.7638 0.9590 0.7244 0.4534 1.1800 2.4532 0.8587 1.3625 1.7197 1.2097 2.0224 2.3319 1.4423 1.1813 2.6977 1.9993 0.5192 4.5451 0.5686 0.7113 3.3414 3.6950 3.7721 0.7562 0.7513 0.7706 1.5909 0.8999 0.8915 0.9433 0.9585 2.3166 1.0268 0.9422 1.1155 2.3123 2.1301 3.0013 1.4387 2.8982 4.0356 4.4102 5.0289 1.4298 5.8235 5.4492 1.3608 1.4389 5.5157 6.4596 7.5932 9.4630 12.5703 5.6955 2.1857 5.4593 6.0944 6.2318 6.2395 6.2742 6.3881 6.3595 6.4682 6.5214 7.6392 7.8025 8.9011 2.6520 1.6498 4.3012 6.0578 12.1487 66.2180 1.9982 3.6268 3.7894 0.7155 0.5573 21.0484 5.6574 0.7750 11.8824 5.8701 8.1140 5.8526 13.4698 1.3039 16.5325 23.6280 27.9552 32.9681 2.5664 309.4957 17.2311 2.9149 1.2157 4.1751 5.3077 77.8887 8.4663 24.8420 13.0721 1.7880 22.2514 2.0242 1.1414 0.6644 42.0467 5.8860 9.0136 71.0999 32.0857 87.4428 9.2057 36.8820 85.6632 2.1642 3.7100 0.5022 1.1924 0.6182 1.0237 21.6973 47.5646 5.2003 36.0212 9.7415 225.2433 22.0283 3.1705 23.4005 3.9263 37.7514 103.0244 2.1554 19.0893 15.6068 28.5533 35.6068 18.8816 17.4431 508.5156 68.0257 9.2454 7.7393 15.6243 258.7752 481.5577 14.1648 3.5643 17.3332 15.7682 27.9583 15.8826 11.5134 6.9600 6.1047 46.7300 195.7612 24.5646 16 16 8 8 8 7 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 1 -0.01 0.00 -0.04 0.01 0.00 0.03 0.02 -0.07 0.37 -0.31 0.12 -0.12 0.25 -0.07 -0.24 0.00 0.00 0.06 0.00 0.00 -0.11 0.01 0.00 0.04 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 0.05 0.05 -0.04 -0.06 -0.02 -0.01 -0.05 -0.02 -0.02 -0.09 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.14 0.01 0.09 0.66 0.00 0.01 -0.15 0.00 0.00 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