Gaussian 09 GINC-KIMIK2025 CBGUSER 000270975 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 384.29129999999975 0 1 AuxInfo=1/0/N:25,18,19,15,16,23,24,21,17,14,22,26,27,28,20,11,12,13,7,5,9,10,6,8,4,2,3,1/E:(2,3)(4,5)(12,13)(16,17)(21,22)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.2,24.2,26.1,27.1/rA:44SO1O1NN2N2N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6;;;;;;s1;s14;s14;s6;s15s17;s16s17;s4s5s7;s5;s8;s21;s7s23;s21;s9s11s22;s10s12s22;s9s10s13;s15;s16;s4;s18;s19;s23;s24;s25;s25;s25;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14825.inp" -scrdir="/scratch/" chk=000270975.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 000270975 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 32 16 16 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 21 21 22 22 23 23 24 25 25 25 2 3 4 14 20 31 20 21 8 17 20 24 22 26 28 27 28 26 39 40 27 41 42 28 43 44 15 16 18 29 19 30 18 19 32 33 23 25 26 27 24 34 35 36 37 38 1.4499 1.4364 1.76 1.7084 1.3867 1.0364 1.3877 1.3593 1.2621 1.4413 1.3869 1.3582 1.3889 1.3802 1.3822 1.3735 1.3878 1.3662 1.0143 1.0107 1.3706 1.0091 1.0092 1.3741 1.0074 1.0076 1.4007 1.4042 1.3957 1.0989 1.3904 1.0971 1.4055 1.411 1.0886 1.0892 1.4136 1.4898 1.4487 1.4527 1.3979 1.0833 1.0976 1.1041 1.0996 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 20 20 8 20 6 26 27 26 26 39 27 27 41 28 28 43 1 1 15 14 14 18 14 14 19 6 6 18 15 15 17 16 16 17 4 4 5 5 5 23 8 8 26 21 21 24 7 7 23 21 21 21 36 36 37 9 9 11 10 10 12 9 9 10 1 1 1 1 1 1 4 4 4 5 6 7 8 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 3 4 14 4 14 14 20 31 31 21 17 24 22 28 28 39 40 40 41 42 42 43 44 44 15 16 16 18 29 29 19 30 30 18 19 19 17 32 32 17 33 33 5 7 7 23 25 25 26 27 27 24 34 34 23 35 35 36 37 38 37 38 38 11 22 22 12 22 22 10 13 13 119.7846 99.2806 109.9115 108.7401 111.8099 105.7175 124.6968 119.1686 115.6421 117.1453 117.7499 116.2939 120.3486 117.1435 116.8154 121.9178 120.0955 117.9858 121.1173 120.4379 118.4434 120.4338 120.3999 119.1004 120.3584 119.6149 120.0205 120.2692 119.9754 119.755 120.4695 119.8722 119.6561 121.7488 117.1603 120.705 119.3498 120.4286 120.2215 119.1851 120.7954 120.0191 117.854 117.5318 124.6053 121.2888 117.1915 121.5196 129.1168 115.161 115.7214 118.048 120.752 121.1993 122.6093 115.7846 121.606 112.1094 111.4298 111.1488 107.2417 107.0038 107.6592 114.7446 122.0936 123.1618 115.4411 122.5162 122.0427 125.7033 117.2913 117.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2 2 3 3 14 14 2 2 3 3 4 4 1 1 31 31 21 21 20 20 17 8 8 24 24 20 20 6 6 28 28 26 26 28 28 27 27 39 39 40 40 41 41 42 42 43 43 44 44 1 1 16 16 1 1 15 15 14 14 29 29 14 14 30 30 6 6 19 19 6 6 18 18 5 5 25 25 5 5 5 23 23 23 8 8 27 27 8 8 26 26 21 21 34 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 4 4 4 4 4 4 14 14 14 14 14 14 20 20 20 20 20 20 21 21 8 17 17 20 20 24 24 22 22 26 26 28 28 27 27 28 28 26 26 26 26 27 27 27 27 28 28 28 28 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 25 25 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 24 20 31 20 31 20 31 15 16 15 16 15 16 5 7 5 7 4 7 23 25 22 18 19 4 5 23 35 26 27 11 22 10 13 12 22 9 13 9 22 9 22 10 22 10 22 9 10 9 10 18 29 18 29 19 30 19 30 17 32 17 32 17 33 17 33 15 32 15 32 16 33 16 33 24 34 24 34 36 37 38 36 37 38 9 11 9 11 10 12 10 12 7 35 7 35 176.9769 -11.4401 -57.0826 114.5003 63.1187 -125.2984 159.5785 -19.5164 24.0167 -155.0782 -94.1541 86.751 172.3526 -8.6806 0.5034 179.4702 179.8161 0.9293 -0.125 179.7275 -178.2349 63.9493 -123.1376 179.9085 -1.2014 0.6867 -179.3908 2.964 -177.385 -179.881 0.1704 0.5595 -179.2938 179.9027 -0.0716 -0.6081 179.2456 179.96 -0.092 -0.3821 179.5659 -179.7034 0.271 -0.1233 179.8512 -178.5742 1.5595 -1.5535 178.5802 -179.2867 0.9541 -0.1954 -179.9547 179.1801 -0.288 0.0821 -179.386 0.3282 -179.8239 -179.912 -0.0641 -0.1038 -179.8665 179.3654 -0.3973 172.3125 -7.5356 -0.3526 179.7993 -172.7508 7.0137 0.2405 -179.9949 -0.3239 179.3854 179.83 -0.4608 1.7249 121.9328 -117.9842 -178.423 -58.215 61.868 178.8962 -1.0481 -0.7532 179.3026 -178.9961 1.0313 0.7034 -179.2692 0.0256 -179.8925 -179.6823 0.3996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 264 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 44 44 44 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= 20910 NPrTT= 107588 LenC2= 15484 LenP2D= 46820. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.12D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00409 0.00813 0.00973 0.01425 0.01507 0.01565 0.01576 0.01753 0.01820 0.01853 0.01874 0.01893 0.01904 0.01952 0.01959 0.01996 0.02030 0.02034 0.02038 0.02047 0.02051 0.02067 0.02071 0.02082 0.02104 0.02110 0.02123 0.02123 0.02130 0.02144 0.02156 0.02261 0.02476 0.03809 0.04967 0.07370 0.07400 0.09349 0.09968 0.10875 0.13087 0.14064 0.14491 0.15748 0.15892 0.15965 0.15993 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16020 0.16026 0.16096 0.16582 0.17243 0.19019 0.21646 0.22161 0.22364 0.22512 0.23550 0.24214 0.24471 0.24863 0.24913 0.24997 0.25000 0.25009 0.25025 0.25035 0.25106 0.25221 0.25885 0.27182 0.28718 0.29609 0.33261 0.33420 0.33641 0.33726 0.33759 0.33951 0.34011 0.34128 0.34898 0.35211 0.35613 0.37247 0.37559 0.40673 0.41097 0.41847 0.41933 0.43803 0.43998 0.44510 0.44816 0.45179 0.45828 0.45925 0.46116 0.46160 0.46283 0.46364 0.46402 0.46638 0.46774 0.47189 0.47347 0.48291 0.48452 0.49114 0.49963 0.50613 0.50910 0.51252 0.52963 0.57062 0.64898 0.79669 0.94538 0.98768 RFO step: Lambda=-4.29228108D-08. 1 2 0.00049541 0.00000013 0.00000021 0.00000020 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.07478 3.05755 3.51131 3.54046 2.62348 1.94220 2.59659 2.58218 2.52289 2.69044 2.58908 2.57784 2.59904 2.58196 2.59047 2.56895 2.60343 2.57085 1.97302 1.92729 2.57986 1.92618 1.92231 2.59015 1.92132 1.92141 2.65810 2.65536 2.65578 2.06590 2.66001 2.06781 2.69658 2.69092 2.06465 2.06820 2.68893 2.85463 2.75739 2.75110 2.66439 2.06508 2.07020 2.07947 2.08927 2.08969 2.11566 1.74389 1.89651 1.93727 1.91590 1.82897 2.17257 1.94526 2.06056 2.04011 2.00261 2.00639 2.05589 2.02637 2.02400 2.01352 2.07334 2.19632 2.06455 2.08242 2.13617 2.07887 2.07904 2.12527 2.07399 2.04408 2.16398 2.05607 2.09396 2.13308 2.05062 2.10373 2.12861 2.17907 2.01545 2.08867 2.10079 2.10599 2.07640 2.10623 2.10508 2.07185 2.00826 2.06023 2.21424 2.10426 2.04716 2.13170 2.23013 2.03850 2.01455 2.05369 2.11553 2.11395 2.14737 2.02164 2.11416 1.91768 1.93724 1.93536 1.90219 1.89888 1.87138 2.07672 2.13220 2.07427 2.06415 2.13915 2.07989 2.23009 2.03138 2.02171 -2.96546 -0.31233 -0.71221 1.94091 1.35482 -2.27523 2.82586 -0.26662 0.47581 -2.61667 -1.60565 1.58506 2.76050 -0.41140 0.13666 -3.03524 3.09341 -0.01475 0.02411 -3.12991 3.13205 -0.05092 3.09179 -3.11355 -0.00627 0.01808 -3.12826 -0.00985 3.13148 3.13985 -0.00245 -0.00273 3.13948 -3.13836 0.00196 0.00299 -3.13922 -3.13906 0.00322 0.00016 -3.14075 3.13444 -0.00592 0.00275 -3.13761 3.13910 -0.00196 0.00200 -3.13906 -3.09090 0.06362 -0.00203 -3.13071 3.09651 -0.02273 0.00681 -3.11243 -0.00341 -3.14028 3.12495 -0.01191 -0.00617 -3.13938 3.11273 -0.02047 -3.13657 0.00037 0.00387 3.14081 -3.14155 -0.00819 0.00109 3.13445 -0.01345 3.12400 3.14118 -0.00456 0.03188 2.13705 -2.06795 -3.12235 -1.01718 1.06101 -3.13525 0.00563 0.00661 -3.13570 3.13547 -0.00741 -0.00635 3.13395 -0.00894 3.13765 3.13680 0.00020 0.00002 0.00001 -0.00006 -0.00002 0.00006 0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -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 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0.00001 -0.00005 -0.00006 0.00002 0.00001 0.00006 0.00008 -0.00014 -0.00012 -0.00005 -0.00004 0.00013 0.00013 -0.00004 -0.00005 0.00005 0.00004 -0.00068 -0.00075 -0.00076 -0.00077 -0.00083 -0.00084 -0.00002 -0.00005 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00006 -0.00003 -0.00005 0.00002 0.00000 -0.00027 -0.00006 0.00014 0.00003 -0.00005 0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00007 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00001 -0.00006 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00010 -0.00007 0.00001 0.00006 -0.00001 0.00003 0.00002 0.00002 -0.00007 0.00002 0.00004 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00004 0.00005 -0.00001 0.00000 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0.00003 -0.00016 0.00010 -0.00009 -0.00004 0.00011 -0.00010 0.00005 -0.00005 -0.00006 -0.00006 -0.00007 3.07480 3.05756 3.51104 3.54041 2.62362 1.94223 2.59655 2.58220 2.52292 2.69043 2.58905 2.57785 2.59906 2.58197 2.59048 2.56896 2.60344 2.57085 1.97309 1.92728 2.57988 1.92618 1.92231 2.59017 1.92131 1.92140 2.65807 2.65539 2.65580 2.06591 2.65995 2.06781 2.69655 2.69093 2.06464 2.06820 2.68892 2.85463 2.75741 2.75113 2.66439 2.06507 2.07020 2.07946 2.08927 2.08967 2.11565 1.74386 1.89652 1.93731 1.91587 1.82898 2.17258 1.94516 2.06048 2.04012 2.00266 2.00638 2.05591 2.02638 2.02402 2.01346 2.07336 2.19636 2.06451 2.08244 2.13619 2.07885 2.07905 2.12528 2.07402 2.04409 2.16394 2.05609 2.09395 2.13307 2.05064 2.10369 2.12864 2.17903 2.01550 2.08865 2.10079 2.10592 2.07647 2.10624 2.10511 2.07180 2.00827 2.06020 2.21426 2.10423 2.04716 2.13172 2.23011 2.03851 2.01456 2.05371 2.11552 2.11395 2.14736 2.02166 2.11416 1.91768 1.93720 1.93536 1.90217 1.89894 1.87138 2.07675 2.13218 2.07426 2.06412 2.13913 2.07994 2.23008 2.03138 2.02173 -2.96536 -0.31262 -0.71213 1.94061 1.35491 -2.27554 2.82590 -0.26662 0.47588 -2.61664 -1.60562 1.58505 2.76017 -0.41168 0.13675 -3.03509 3.09336 -0.01485 0.02415 -3.12988 3.13234 -0.05085 3.09195 -3.11352 -0.00618 0.01807 -3.12826 -0.00982 3.13144 3.14008 -0.00241 -0.00293 3.13993 -3.13853 0.00193 0.00318 -3.13967 -3.13914 0.00332 -0.00003 -3.14076 3.13434 -0.00616 0.00306 -3.13744 3.13881 -0.00167 0.00171 -3.13877 -3.09095 0.06360 -0.00204 -3.13068 3.09655 -0.02274 0.00680 -3.11248 -0.00336 -3.14021 3.12497 -0.01188 -0.00619 -3.13941 3.11275 -0.02047 -3.13656 0.00038 0.00378 3.14072 -3.14157 -0.00820 0.00116 3.13453 -0.01342 3.12404 3.14123 -0.00450 0.03129 2.13642 -2.06861 -3.12295 -1.01782 1.06034 -3.13522 0.00547 0.00670 -3.13579 3.13543 -0.00730 -0.00646 3.13400 -0.00898 3.13759 3.13674 0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.002654 0.000495 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.686604e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 1 4 4 5 5 6 6 7 7 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 21 21 22 22 23 23 24 25 25 25 2 3 4 14 20 31 20 21 8 17 20 24 22 26 28 27 28 26 39 40 27 41 42 28 43 44 15 16 18 29 19 30 18 19 32 33 23 25 26 27 24 34 35 36 37 38 1.6271 1.618 1.8581 1.8735 1.3883 1.0278 1.3741 1.3664 1.3351 1.4237 1.3701 1.3641 1.3754 1.3663 1.3708 1.3594 1.3777 1.3604 1.0441 1.0199 1.3652 1.0193 1.0172 1.3706 1.0167 1.0168 1.4066 1.4052 1.4054 1.0932 1.4076 1.0942 1.427 1.424 1.0926 1.0944 1.4229 1.5106 1.4591 1.4558 1.4099 1.0928 1.0955 1.1004 1.1056 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 2 2 2 3 3 4 1 1 20 20 8 20 6 26 27 26 26 39 27 27 41 28 28 43 1 1 15 14 14 18 14 14 19 6 6 18 15 15 17 16 16 17 4 4 5 5 5 23 8 8 26 21 21 24 7 7 23 21 21 21 36 36 37 9 9 11 10 10 12 9 9 10 1 1 1 1 1 1 4 4 4 5 6 7 8 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 3 4 14 4 14 14 20 31 31 21 17 24 22 28 28 39 40 40 41 42 42 43 44 44 15 16 16 18 29 29 19 30 30 18 19 19 17 32 32 17 33 33 5 7 7 23 25 25 26 27 27 24 34 34 23 35 35 36 37 38 37 38 38 11 22 22 12 22 22 10 13 13 121.2183 99.9174 108.6617 110.9974 109.7728 104.792 124.4793 111.4555 118.0613 116.8897 114.741 114.9574 117.7935 116.1022 115.9667 115.3664 118.7938 125.8397 118.2898 119.3141 122.3935 119.1106 119.12 121.7689 118.8307 117.1173 123.987 117.804 119.9753 122.2164 117.4917 120.5349 121.9605 124.8516 115.4766 119.6717 120.3662 120.6641 118.9691 120.6779 120.6124 118.708 115.0647 118.0424 126.8666 120.5653 117.2935 122.1372 127.7772 116.7977 115.4251 117.668 121.2112 121.1204 123.0353 115.8316 121.1326 109.8749 110.9957 110.8877 108.9873 108.798 107.2221 118.9871 122.1658 118.8471 118.2672 122.5641 119.1687 127.7748 116.3894 115.8357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2 2 3 3 14 14 2 2 3 3 4 4 1 1 31 31 21 21 20 20 17 8 8 24 24 20 20 6 6 28 28 26 26 28 28 27 27 39 39 40 40 41 41 42 42 43 43 44 44 1 1 16 16 1 1 15 15 14 14 29 29 14 14 30 30 6 6 19 19 6 6 18 18 5 5 25 25 5 5 5 23 23 23 8 8 27 27 8 8 26 26 21 21 34 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 5 5 5 5 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 4 4 4 4 4 4 14 14 14 14 14 14 20 20 20 20 20 20 21 21 8 17 17 20 20 24 24 22 22 26 26 28 28 27 27 28 28 26 26 26 26 27 27 27 27 28 28 28 28 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 25 25 25 25 25 25 26 26 26 26 27 27 27 27 24 24 24 20 31 20 31 20 31 15 16 15 16 15 16 5 7 5 7 4 7 23 25 22 18 19 4 5 23 35 26 27 11 22 10 13 12 22 9 13 9 22 9 22 10 22 10 22 9 10 9 10 18 29 18 29 19 30 19 30 17 32 17 32 17 33 17 33 15 32 15 32 16 33 16 33 24 34 24 34 36 37 38 36 37 38 9 11 9 11 10 12 10 12 7 35 7 -169.9081 -17.8951 -40.8068 111.2062 77.6257 -130.3612 161.9097 -15.276 27.2617 -149.9241 -91.9971 90.8172 158.1648 -23.5715 7.8301 -173.9062 177.2395 -0.845 1.3814 -179.3304 179.4533 -2.9172 177.1466 -178.3931 -0.3591 1.0359 -179.2363 -0.5643 179.4204 179.9003 -0.1404 -0.1562 179.879 -179.8147 0.1121 0.171 -179.864 -179.8546 0.1847 0.0089 -179.9517 179.5899 -0.3394 0.1574 -179.7719 179.8571 -0.112 0.1144 -179.8547 -177.0953 3.645 -0.1165 -179.3762 177.4169 -1.3025 0.3905 -178.3289 -0.1955 -179.9245 179.0466 -0.6825 -0.3537 -179.873 178.3462 -1.1731 -179.7122 0.0215 0.2215 179.9552 -179.9976 -0.4693 0.0627 179.591 -0.7705 178.9918 179.9765 -0.2612 1.8264 122.4439 -118.485 -178.8974 -58.2799 60.7913 -179.6367 0.3226 0.3784 -179.6622 179.6493 -0.4245 -0.3641 179.5621 -0.5121 179.7742 179.7255 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 384.29129999999975 AuxInfo=1/0/N:25,18,19,15,16,23,24,21,17,14,22,26,27,28,20,11,12,13,7,5,9,10,6,8,4,2,3,1/E:(2,3)(4,5)(12,13)(16,17)(21,22)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.2,24.2,26.1,27.1/rA:44SO1O1NN2N2N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6;;;;;;s1;s14;s14;s6;s15s17;s16s17;s4s5s7;s5;s8;s21;s7s23;s21;s9s11s22;s10s12s22;s9s10s13;s15;s16;s4;s18;s19;s23;s24;s25;s25;s25;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.449942 0.000000 1.436393 2.496932 0.000000 1.759965 2.454155 2.604817 0.000000 4.042369 4.806623 4.494120 2.376269 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0.000000 1.858104 2.672346 2.867920 0.000000 4.070479 4.921234 4.539429 2.330589 0.000000 6.074624 6.722603 6.810004 6.836524 8.377160 0.000000 3.150534 4.613760 3.265246 2.364927 2.454400 6.598360 0.000000 6.814957 7.665126 7.310609 7.568470 8.929170 1.335058 6.933418 0.000000 10.328476 10.918489 10.984652 11.001963 12.310991 4.254587 10.518728 3.769523 0.000000 10.436275 11.332333 10.767620 11.126825 12.234061 4.785741 10.163227 3.676322 2.467957 0.000000 8.502486 8.893343 9.371048 9.178031 10.670896 2.650083 9.091636 2.959909 2.349296 4.179683 0.000000 8.779699 9.880025 8.884415 9.491345 10.516843 4.076491 8.280822 2.741509 4.181183 2.338734 4.854900 0.000000 12.282847 13.008315 12.772387 12.946363 14.101006 6.297815 12.177490 5.487208 2.329816 2.328621 4.678620 4.667139 0.000000 1.873533 2.847539 2.859891 2.956393 4.971895 4.203364 3.455602 4.969928 8.456416 8.619218 6.666722 7.087158 10.420488 0.000000 2.833777 4.116592 3.179000 3.749437 5.353717 3.791735 3.290969 4.202187 7.905371 7.707393 6.425237 5.957178 9.678802 1.406605 0.000000 2.807942 3.070835 4.068211 3.713011 5.782058 3.717136 4.610020 4.781635 7.883623 8.441261 5.861155 7.249288 10.007080 1.405155 2.482486 0.000000 4.655286 5.380141 5.414065 5.474197 7.123102 1.423718 5.347437 2.323863 5.673782 5.993841 3.990232 4.844837 7.666652 2.782890 2.457421 2.460576 0.000000 4.136363 5.230238 4.549743 4.969155 6.460500 2.526883 4.380188 2.798871 6.522739 6.322078 5.173945 4.682833 8.273498 2.407860 1.405378 2.848699 1.426968 0.000000 4.118510 4.460644 5.206484 4.939752 6.814223 2.408061 5.431627 3.601405 6.492755 7.189512 4.454966 6.231847 8.649314 2.404568 2.842444 1.407619 1.423973 2.464894 0.000000 2.881064 4.005200 3.371543 1.388286 1.374059 7.199111 1.370083 7.740654 11.229373 11.121276 9.595338 9.366525 13.030379 3.667644 4.004698 4.612620 5.895730 5.170210 5.648119 0.000000 5.194766 6.209366 5.437214 3.575698 1.366429 8.980462 2.816765 9.374469 12.723308 12.455539 11.262850 10.678913 14.367028 5.911397 6.024260 6.801688 7.808219 7.027617 7.696555 2.335273 0.000000 8.170388 8.959859 8.680397 8.891766 10.193912 2.320852 8.231400 1.375355 2.473593 2.469395 2.428045 2.433214 4.116875 6.313957 5.577127 6.009973 3.593723 4.173156 4.728280 9.044854 10.589261 0.000000 5.405690 6.689227 5.413963 4.098957 2.422658 8.551457 2.438405 8.752645 12.136214 11.626030 10.885417 9.749791 13.622412 5.837396 5.613199 6.865216 7.450785 6.504030 7.600197 2.711623 1.422919 9.934426 0.000000 4.500845 5.957131 4.416752 3.579370 2.773462 7.376008 1.364134 7.528780 11.031704 10.464450 9.808498 8.520472 12.520426 4.714808 4.311455 5.846852 6.253701 5.203412 6.520754 2.305471 2.424003 8.748757 1.409936 0.000000 6.509652 7.340198 6.785792 4.786777 2.458061 10.341234 4.326703 10.759050 13.995250 13.773208 12.524802 12.051195 15.629361 7.319515 7.509180 8.115220 9.203033 8.488883 9.022290 3.712065 1.510603 11.936933 2.567768 3.832921 0.000000 8.966497 9.556955 9.652047 9.658868 11.031468 2.891894 9.249265 2.545482 1.366315 2.819249 1.360437 3.721444 3.562076 7.095092 6.584966 6.522464 4.313652 5.219471 5.136750 9.926465 11.499017 1.459149 10.958423 9.833962 12.795343 0.000000 9.097059 10.033031 9.411593 9.807256 10.952027 3.632856 8.850046 2.411727 2.816024 1.359429 3.713869 1.365204 3.554877 7.294772 6.353163 7.191802 4.732407 4.973657 5.997962 9.810730 11.208602 1.455820 10.397462 9.200327 12.558401 2.464254 0.000000 10.913063 11.654049 11.408390 11.591719 12.786588 4.947240 10.851066 4.117341 1.370816 1.377675 3.573727 3.572994 1.370647 9.051899 8.312051 8.662590 6.303605 6.906678 7.318445 11.694251 13.088205 2.746252 12.366735 11.239983 14.376100 2.322513 2.320794 0.000000 2.940517 4.446399 2.767565 3.746970 5.070977 4.710502 2.784964 4.907070 8.669337 8.204592 7.359123 6.247823 10.294941 2.170317 1.093228 3.458197 3.462700 2.192806 3.934946 3.731327 5.601637 6.260206 5.044167 3.675874 7.111324 7.390656 6.847318 8.944468 0.000000 2.907102 2.579847 4.352563 3.710562 5.867145 4.600289 5.120157 5.755212 8.627583 9.376313 6.477045 8.293710 10.822627 2.175819 3.463275 1.094240 3.463675 3.942285 2.193032 4.832611 7.017976 6.919249 7.291884 6.410327 8.226392 7.286397 8.163943 9.501334 4.342775 0.000000 2.430208 2.624414 3.487056 1.027769 2.481249 7.578886 3.285646 8.404341 11.733640 11.995729 9.808309 10.434594 13.744164 3.714500 4.676654 4.232991 6.235303 5.868818 5.522475 2.079918 3.842548 9.708521 4.656564 4.382452 4.803444 10.387736 10.688998 12.394455 4.735055 3.966800 0.000000 5.008973 6.217432 5.175917 5.774016 7.031943 2.777864 4.782857 2.500352 6.247297 5.660361 5.283241 3.790654 7.762222 3.409905 2.175999 3.941062 2.177189 1.092564 3.448325 5.771895 7.425351 3.790080 6.707749 5.371939 8.889686 5.043061 4.302702 6.420941 2.545477 5.034753 6.727237 0.000000 4.986459 5.055441 6.172348 5.735172 7.603748 2.582679 6.411379 3.908257 6.188182 7.254303 3.961451 6.640865 8.448937 3.408798 3.936622 2.179034 2.173178 3.448721 1.094443 6.518881 8.520082 4.799270 8.504007 7.491993 9.778141 4.887452 6.185515 7.175470 5.029304 2.544267 6.195473 4.339569 0.000000 6.463100 7.775061 6.374311 5.191731 3.414809 9.261383 3.422340 9.347270 12.643049 11.990501 11.541277 10.099204 13.996711 6.818217 6.466709 7.852704 8.243316 7.255311 8.502085 3.804359 2.197824 10.465190 1.092793 2.185124 2.813935 11.524204 10.811135 12.784779 5.844130 8.325976 5.732237 7.330918 9.404551 0.000000 5.063676 6.617940 4.794261 4.448289 3.868466 7.214203 2.088850 7.174037 10.664587 9.875354 9.646256 7.842922 11.999291 5.015934 4.306855 6.193383 6.196847 5.020836 6.695938 3.289213 3.432926 8.342760 2.187512 1.095502 4.746287 9.522503 8.636936 10.747643 3.558413 6.897880 5.331082 4.966716 7.700281 2.541130 0.000000 6.493167 7.090843 6.915458 4.702121 2.517937 10.627002 4.791034 11.166126 14.366754 14.310960 12.759706 12.656042 16.107084 7.441750 7.828634 8.121131 9.456467 8.855792 9.110342 3.889007 2.150130 12.360530 3.463271 4.573449 1.100407 13.139374 13.084450 14.839172 7.527050 8.084849 4.484840 9.369776 9.797414 3.869566 5.574309 0.000000 7.222097 8.083858 7.591056 5.475507 3.209741 10.471821 4.843728 10.845982 13.915644 13.694909 12.529137 12.060669 15.484996 7.814669 7.931537 8.533829 9.434920 8.774167 9.314376 4.369519 2.168193 11.949334 2.881748 4.199323 1.105595 12.770603 12.535683 14.275136 7.587015 8.689638 5.544828 9.118368 10.024902 2.861525 5.001519 1.795801 0.000000 7.081707 7.958531 7.130924 5.470940 3.185399 11.134230 4.845413 11.484103 14.805860 14.449701 13.396395 12.628676 16.377512 8.007188 8.117978 8.910779 9.970310 9.148344 9.850836 4.357067 2.167003 12.678493 2.896435 4.208002 1.105814 13.607962 13.226159 15.123945 7.596678 9.048617 5.500862 9.485541 10.659275 2.887060 5.014116 1.793861 1.780202 0.000000 7.475339 7.851413 8.383608 8.168565 9.727629 1.814741 8.179492 2.533043 3.267058 4.721391 1.044075 4.903750 5.567223 5.651906 5.493606 4.817820 3.038297 4.312758 3.412347 8.635200 10.375294 2.533926 10.050594 8.966955 11.652755 2.039092 3.972667 4.361256 6.469672 5.440973 8.788730 4.574589 2.942433 10.758432 8.866698 11.858197 11.709540 12.522950 0.000000 9.257776 9.523710 10.205172 9.902487 11.409104 3.601771 9.948186 3.979284 2.531805 4.756385 1.019876 5.742301 4.771794 7.459335 7.329666 6.535926 4.875671 6.124510 5.151411 10.374726 12.031988 3.353868 11.718151 10.685102 13.250699 2.056093 4.518658 3.889829 8.295503 7.033887 10.470046 6.286282 4.490462 12.383248 10.566440 13.437443 13.230199 14.156693 1.837714 0.000000 7.823949 8.974392 7.883621 8.552277 9.597344 3.617453 7.322998 2.342634 4.754655 3.255593 4.955754 1.019292 5.562031 6.178203 4.995693 6.453858 4.131946 3.775481 5.549739 8.422715 9.783599 2.584977 8.864103 7.599080 11.183330 4.023469 2.054685 4.373344 5.240573 7.522396 9.509207 2.823610 6.089022 9.254249 6.935786 11.781403 11.246890 11.743654 4.786686 5.921805 0.000000 9.597135 10.756190 9.592030 10.290719 11.210054 5.093611 8.933694 3.758664 4.757749 2.526183 5.742032 1.017244 4.760573 7.962688 6.768139 8.204235 5.827481 5.558953 7.225903 10.083544 11.284348 3.358123 10.271346 9.062072 12.638719 4.526241 2.063594 3.891972 6.946854 9.260573 11.256391 4.596228 7.655535 10.535852 8.298218 13.300929 12.624166 13.162846 5.870756 6.577895 1.784576 0.000000 12.836479 13.645974 13.227501 13.499518 14.579236 6.967443 12.582350 6.023807 3.256070 2.490611 5.582941 4.732893 1.016717 10.993251 10.153449 10.683027 8.286032 8.756249 9.357899 13.508716 14.775014 4.692883 13.951141 12.845344 16.039730 4.381986 3.841500 2.065989 10.685923 11.546344 14.335491 8.140463 9.240426 14.264975 12.250637 16.572945 15.881975 16.744065 6.416990 5.749246 5.705941 4.606127 0.000000 12.779733 13.407068 13.361458 13.431787 14.631763 6.720622 12.796880 6.070756 2.497942 3.257241 4.755585 5.576369 1.016766 10.907957 10.268435 10.377847 8.128145 8.867470 8.989716 13.578974 14.944175 4.699827 14.266158 13.188327 16.183247 3.855428 4.378940 2.066126 10.952804 11.124234 14.184644 8.449534 8.670052 14.670450 12.723578 16.613497 16.025070 16.972313 5.733874 4.628679 6.423658 5.740938 1.776533 0.000000 0.3220115 0.0567421 0.0520977 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= 295 296 297 298 298 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20910 NPrTT= 107588 LenC2= 15062 LenP2D= 45444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.63D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 296 296 296 296 296 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1674.58149820644 -1674.80652260662 -0.225024400182 -1674.99634505270 -0.189822446078 -1673.92819763510 1.068147417605 -1675.19943166744 -1.271234032347 -1675.27298652021 -0.073554852765 -1675.29808520948 -0.025098689269 -1675.30224038545 -0.004155175970 -1675.30254022187 -0.000299836421 -1675.30261331605 -0.000073094181 -1675.30262136156 -0.000008045505 -1675.30247647127 0.000144890289 -1675.30248214105 -0.000005669783 -1675.30247702880 0.000005112251 -1675.30248359613 -0.000006567329 -1675.30248379458 -0.000000198449 -1675.30248380608 -0.000000011500 -1675.30248380654 -0.000000000461 -1675.30248380666 -0.000000000123 -1675.30248380670 -0.000000000042 -1675.30248381 20 1.670094914328e+03 -9.128871854545e+03 3.181873938372e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 939524096 MDV= 939313779 LenX= 939313779 LenY= 939210938 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.71224017e+00 -1.46174414e+00 1.34109249e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 8 8 7 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.056590646 -0.040683198 0.093356329 0.056365794 0.171397538 0.025974947 0.063191914 -0.102521021 -0.153252947 0.012951874 -0.027530322 0.042798185 -0.001315971 0.016394599 -0.010632893 0.031121140 0.047575878 -0.022137904 0.008310445 0.011864345 0.001395590 -0.026758179 -0.045995110 0.023489496 -0.001345030 -0.005812330 0.003629405 -0.004014640 0.005592387 -0.003834010 0.007967491 -0.000253950 0.000110606 0.003230286 0.005333054 -0.003378240 0.007715187 0.001287773 0.000361376 -0.066451580 -0.004440990 0.002609189 0.007851723 -0.014217291 -0.010066286 0.012207579 0.012587510 0.008993124 -0.019773162 0.004141820 0.001076197 -0.001822987 -0.002957462 -0.000439198 -0.003719051 0.000672093 -0.002361217 -0.006633234 -0.017962904 0.002082082 -0.000555428 0.005115406 -0.002572251 0.000349730 -0.004081669 0.001377917 0.000183042 -0.004092043 0.001493800 -0.002770582 0.002726181 -0.004893573 0.009339370 -0.000444312 0.012323873 -0.015191259 0.001816505 -0.001055539 -0.014629176 -0.003405769 0.001350875 0.018019232 0.000195028 0.000297205 0.000052099 0.003774662 0.002618995 0.000808512 -0.001306532 -0.000829063 -0.006625462 -0.000082094 -0.009643372 -0.002560646 -0.001859596 -0.001877015 -0.002227148 0.002189571 0.000385414 -0.001306436 -0.006411855 0.001618259 0.000622857 0.000314792 0.000840847 -0.002200740 0.001394315 -0.003610655 -0.003015100 -0.003048574 0.001733292 0.000782526 -0.004076500 -0.001016148 0.010566041 -0.006067641 0.004733829 -0.010819222 0.000769251 -0.001023893 0.008997169 0.005525505 -0.003375951 -0.009100241 -0.002974413 0.001565204 0.000214057 -0.008032998 0.005038338 -0.001422150 0.007590361 -0.005254217 0.171397538 0.028022643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1675.38905248982 -1675.38906510763 -0.000012617816 -1675.38906502827 0.000000079364 -1675.38906516620 -0.000000137929 -1675.38906523046 -0.000000064259 -1675.38906524619 -0.000000015732 -1675.38906524652 -0.000000000331 -1675.38906524667 -0.000000000153 -1675.38906524659 0.000000000085 -1675.38906525 9 1.668587858891e+03 -9.007219805007e+03 3.122310328869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 329678 IEndB= 329678 NGot= 939524096 MDV= 939313779 LenX= 939313779 LenY= 939210938 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-0.022468 -0.005514 0.005800 0.019480 0.052877 0.060852 0.067659 0.076419 0.084158 0.089904 0.090602 0.094415 0.098753 0.101807 0.106004 0.109471 0.116874 0.126625 0.129004 0.145873 0.150256 0.153576 0.154912 0.160578 0.167834 0.176960 0.180005 0.185716 0.193228 0.196278 0.197864 0.205665 0.226726 0.232036 0.233083 0.238540 0.241002 0.241587 0.244176 0.254208 0.258629 0.259056 0.264524 0.271275 0.274170 0.283162 0.291943 0.303406 0.304139 0.309631 0.316265 0.320390 0.322109 0.325609 0.328296 0.330113 0.335237 0.342952 0.344206 0.346730 0.353748 0.358321 0.362731 0.365479 0.368124 0.377679 0.383532 0.388362 0.392018 0.393009 0.398161 0.402862 0.404873 0.410483 0.413239 0.417854 0.423103 0.426037 0.432579 0.436766 0.445398 0.452569 0.454646 0.458353 0.467102 0.470631 0.479553 0.494226 0.496458 0.501915 0.509378 0.520470 0.538170 0.539054 0.548944 0.558715 0.570236 0.572955 0.577438 0.584270 0.593481 0.604133 0.608156 0.619048 0.627331 0.630204 0.631421 0.638649 0.645408 0.650527 0.662391 0.673029 0.676211 0.680103 0.689198 0.696355 0.723112 0.725481 0.728569 0.751846 0.760069 0.774054 0.778788 0.786261 0.791389 0.804882 0.822804 0.833312 0.846264 0.854759 0.860031 0.868845 0.878126 0.881732 0.891301 0.898354 0.908809 0.921018 0.923327 0.929018 0.948972 0.970371 0.983775 0.995101 1.005647 1.018582 1.037231 1.046746 1.054920 1.057775 1.069846 1.075369 1.092440 1.103843 1.125734 1.143277 1.155272 1.166311 1.203072 1.227124 1.240111 1.258745 1.269608 1.302240 1.332371 1.343981 1.369832 1.380104 1.405369 1.433547 1.439515 1.452256 1.483346 1.502462 1.534886 1.571451 1.601562 5.060039 5.090889 5.141863 7.392143 22.265129 22.310065 22.342435 22.429291 22.439831 22.508187 22.532997 22.552138 22.559296 22.616051 22.617956 22.663085 22.671395 22.702432 22.763188 31.435111 31.455602 31.458998 31.477029 31.488127 31.520332 31.534479 31.543247 31.554907 31.596623 41.433617 41.453940 191.633606 121.098471 29.118297 29.118679 22.045648 22.044871 22.045832 22.045676 22.045330 22.044528 22.045504 22.045520 22.045769 22.045701 15.958695 15.957444 15.956485 15.956691 15.957082 15.953149 15.955746 15.955386 15.953078 15.954555 15.954274 15.954521 15.954348 15.954232 15.955317 18.408842 17.471639 17.476689 17.477912 2.543540 1.945046 1.924570 1.876645 2.848393 1.943339 1.939923 2.001030 2.073997 1.976055 1.612406 2.122984 1.868332 1.828239 1.853405 1.684012 1.534061 2.158943 2.116643 1.712756 1.732398 1.728749 1.540126 1.823290 1.480209 1.607025 1.604368 1.507318 1.436799 1.475759 1.547808 1.701610 1.708960 1.948670 1.275774 1.839521 1.761576 1.775563 1.135509 1.470265 1.281181 1.402871 1.244103 2.196891 1.625406 1.264720 1.345689 1.595952 1.458776 1.170687 1.214476 1.341398 1.820306 1.464980 1.381951 1.343527 1.644084 1.693002 1.945618 1.526484 2.030100 1.515822 2.098907 2.052393 2.335121 1.736304 1.924680 1.775129 1.722113 1.917397 1.903375 1.698956 1.862825 3.158045 1.751461 2.266322 1.534260 1.918624 1.959487 2.162888 2.308931 2.807251 2.859567 1.438841 1.438823 2.100690 1.449472 1.460092 1.206632 1.874682 1.255120 2.227144 1.332774 1.298966 1.179854 1.372434 1.366413 1.378362 1.350762 1.502496 1.811513 1.908513 1.725935 1.670821 1.701951 1.119518 1.895517 1.889476 1.076270 1.773149 2.084941 1.186298 1.266386 1.334750 1.333392 1.281260 1.258904 1.603920 1.638865 1.398562 1.863236 1.738054 1.412434 1.953566 1.523161 1.501291 1.732944 1.614840 2.035382 1.620615 2.000836 1.812767 1.647619 1.663791 1.349109 1.514194 1.725437 1.736933 1.908482 2.057955 1.719613 1.822194 1.980258 1.745134 2.008487 2.683807 2.112913 1.971884 2.048764 2.136281 2.072096 2.197163 2.399714 2.129305 2.370702 1.970400 2.147260 2.467077 2.182337 2.461965 2.054609 2.147068 2.111321 2.209302 2.546489 2.580197 2.430460 2.182245 2.162929 2.012388 2.156558 3.510888 2.015364 2.396060 3.162407 2.057055 2.819085 2.617570 2.460878 2.622793 2.990794 2.670051 2.815225 2.210194 2.206251 2.292660 2.259347 2.466150 2.207687 2.194477 2.148227 2.123608 2.131214 2.383107 2.254974 2.228557 2.318188 2.284653 2.506179 2.490618 2.463377 2.692092 2.640221 2.671424 2.502277 2.617557 2.712673 2.604658 2.735936 2.792989 2.742732 2.771437 2.800099 2.751304 2.747554 2.849521 3.151067 2.826970 2.951641 2.866770 2.894285 2.729630 2.784705 2.793380 2.773967 3.020505 2.922983 2.580337 2.767904 2.760762 2.763024 2.993423 2.914430 2.893737 2.727911 2.733404 2.778223 2.688713 2.538811 2.569687 3.174660 3.105839 3.420959 3.355273 3.056606 3.802647 3.574400 4.222358 4.089069 4.409695 3.354811 3.732778 4.141846 3.820381 4.274911 4.517735 13.857602 13.830257 13.869607 29.751711 57.409516 57.413952 57.406295 57.402825 57.401483 57.404904 57.411115 57.404581 57.406503 57.393994 57.391451 57.387442 57.386096 57.397513 57.383920 80.071579 80.076474 80.071124 80.071541 80.086066 80.073266 80.070316 80.073187 80.070184 80.044069 105.854913 105.852645 495.415597 1.668587858891D+03 PT10591.100S Fri Mar 9 10:50:34 2018 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 34 35 36 37 38 39 40 41 42 43 44 S O O N N N N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 1.165698 -0.573915 -0.498631 -0.685789 -0.081191 -0.233629 -0.076233 -0.034035 -0.135453 -0.135208 -0.609118 -0.608094 -0.574262 -0.146910 -0.127751 -0.221931 0.355773 -0.394289 -0.380927 0.097347 0.255254 -0.108469 -0.296992 -0.251839 -0.785868 0.200587 0.178841 0.005436 0.283603 0.280808 0.379265 0.261459 0.260093 0.241409 0.239254 0.258469 0.233287 0.236943 0.365777 0.326623 0.342354 0.328380 0.332254 0.331621 0.00000 -14.03821 -14.03108 -14.03072 -14.02138 -14.01143 -14.01099 -13.99945 -13.99732 -10.01937 -10.01471 -10.00435 -10.00186 -9.97086 -9.95923 -9.95845 -9.95551 -9.94917 -9.93429 -9.93202 -9.92577 -9.92274 -9.92113 -9.90251 -7.90130 -5.92093 -5.92008 -5.91835 -0.98287 -0.95014 -0.93129 -0.92953 -0.88447 -0.88287 -0.86918 -0.83753 -0.82849 -0.81801 -0.80926 -0.79430 -0.76265 -0.72584 -0.70408 -0.70066 -0.66733 -0.65855 -0.62723 -0.60172 -0.60007 -0.59034 -0.57424 -0.56695 -0.55071 -0.53205 -0.52246 -0.50636 -0.49852 -0.49137 -0.48728 -0.47803 -0.45955 -0.44515 -0.43908 -0.43719 -0.43342 -0.42416 -0.41846 -0.41497 -0.41062 -0.40648 -0.39874 -0.39448 -0.38722 -0.38088 -0.37670 -0.37039 -0.36726 -0.34883 -0.34620 -0.34461 -0.33927 -0.32454 -0.32121 -0.30008 -0.28136 -0.27739 -0.27093 -0.26079 -0.25528 -0.24969 -0.24872 -0.24200 -0.23845 -0.23165 -0.21900 -0.21817 -0.21570 -0.20834 -0.19657 -0.19555 -0.11906 -0.09405 -0.07682 -0.06107 -0.05511 -0.05135 -0.03696 -0.02247 -0.00551 0.00580 0.01948 0.05288 0.06085 0.06766 0.07642 0.08416 0.08990 0.09060 0.09442 0.09875 0.10181 0.10600 0.10947 0.11687 0.12662 0.12900 0.14587 0.15026 0.15358 0.15491 0.16058 0.16783 0.17696 0.18001 0.18572 0.19323 0.19628 0.19786 0.20567 0.22673 0.23204 0.23308 0.23854 0.24100 0.24159 0.24418 0.25421 0.25863 0.25906 0.26452 0.27127 0.27417 0.28316 0.29194 0.30341 0.30414 0.30963 0.31627 0.32039 0.32211 0.32561 0.32830 0.33011 0.33524 0.34295 0.34421 0.34673 0.35375 0.35832 0.36273 0.36548 0.36812 0.37768 0.38353 0.38836 0.39202 0.39301 0.39816 0.40286 0.40487 0.41048 0.41324 0.41785 0.42310 0.42604 0.43258 0.43677 0.44540 0.45257 0.45465 0.45835 0.46710 0.47063 0.47955 0.49423 0.49646 0.50192 0.50938 0.52047 0.53817 0.53905 0.54894 0.55871 0.57024 0.57295 0.57744 0.58427 0.59348 0.60413 0.60816 0.61905 0.62733 0.63020 0.63142 0.63865 0.64541 0.65053 0.66239 0.67303 0.67621 0.68010 0.68920 0.69636 0.72311 0.72548 0.72857 0.75185 0.76007 0.77405 0.77879 0.78626 0.79139 0.80488 0.82280 0.83331 0.84626 0.85476 0.86003 0.86884 0.87813 0.88173 0.89130 0.89835 0.90881 0.92102 0.92333 0.92902 0.94897 0.97037 0.98377 0.99510 1.00565 1.01858 1.03723 1.04675 1.05492 1.05778 1.06985 1.07537 1.09244 1.10384 1.12573 1.14328 1.15527 1.16631 1.20307 1.22712 1.24011 1.25874 1.26961 1.30224 1.33237 1.34398 1.36983 1.38010 1.40537 1.43355 1.43952 1.45226 1.48335 1.50246 1.53489 1.57145 1.60156 5.06004 5.09089 5.14186 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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 34 35 36 37 38 39 40 41 42 43 44 S O O N N N N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.989066 -0.539856 -0.489194 -0.614294 -0.083261 -0.259856 -0.047245 -0.079948 -0.103682 -0.112514 -0.613136 -0.607394 -0.575853 -0.075394 -0.151307 -0.228987 0.275072 -0.321225 -0.357511 0.075737 0.248108 -0.084932 -0.288731 -0.252910 -0.769094 0.185271 0.173064 0.012128 0.286645 0.288194 0.363232 0.256054 0.248083 0.238298 0.241926 0.257219 0.232671 0.235699 0.384131 0.319434 0.345257 0.330475 0.335372 0.335186 0.00000 -2.61538539e+00 -1.25078926e+00 1.69433994e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6476 -3.1792 4.3066 8.5349 -144.8141 -144.5823 -175.8652 -13.7487 26.2875 -0.9188 10.2731 10.5049 -20.7780 -13.7487 26.2875 -0.9188 -451.7410 8.1726 138.0544 -15.4913 -49.9503 150.3015 14.0625 -24.3362 66.9766 -59.3046 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AuxInfo=1/0/N:25,18,19,15,16,23,24,21,17,14,22,26,27,28,20,11,12,13,7,5,9,10,6,8,4,2,3,1/E:(2,3)(4,5)(12,13)(16,17)(21,22)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.2,24.2,26.1,27.1/rA:44SO1O1NN2N2N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6;;;;;;s1;s14;s14;s6;s15s17;s16s17;s4s5s7;s5;s8;s21;s7s23;s21;s9s11s22;s10s12s22;s9s10s13;s15;s16;s4;s18;s19;s23;s24;s25;s25;s25;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000270975 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C15H16N10O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.29129999999975 0 1 AuxInfo=1/0/N:25,18,19,15,16,23,24,21,17,14,22,26,27,28,20,11,12,13,7,5,9,10,6,8,4,2,3,1/E:(2,3)(4,5)(12,13)(16,17)(21,22)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.2,24.2,26.1,27.1/rA:44SO1O1NN2N2N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6;;;;;;s1;s14;s14;s6;s15s17;s16s17;s4s5s7;s5;s8;s21;s7s23;s21;s9s11s22;s10s12s22;s9s10s13;s15;s16;s4;s18;s19;s23;s24;s25;s25;s25;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8546.inp" -scrdir="/scratch/" chk=000270975-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 000270975 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 32 16 16 14 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000192 0.000039 0.094443 0.026023 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.027155e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2540.9326078793 320 748 320 104 104 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 44 44 44 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 0 0 0 0 0 0 0 0 0 0 0 384.29129999999975 AuxInfo=1/0/N:25,18,19,15,16,23,24,21,17,14,22,26,27,28,20,11,12,13,7,5,9,10,6,8,4,2,3,1/E:(2,3)(4,5)(12,13)(16,17)(21,22)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.2,24.2,26.1,27.1/rA:44SO1O1NN2N2N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6;;;;;;s1;s14;s14;s6;s15s17;s16s17;s4s5s7;s5;s8;s21;s7s23;s21;s9s11s22;s10s12s22;s9s10s13;s15;s16;s4;s18;s19;s23;s24;s25;s25;s25;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.627105 0.000000 1.617987 2.827428 0.000000 1.858104 2.672345 2.867919 0.000000 4.070479 4.921233 4.539428 2.330589 0.000000 6.074625 6.722603 6.810004 6.836525 8.377160 0.000000 3.150534 4.613759 3.265246 2.364927 2.454400 6.598360 0.000000 6.814957 7.665127 7.310609 7.568471 8.929171 1.335058 6.933418 0.000000 10.328476 10.918489 10.984652 11.001964 12.310992 4.254587 10.518728 3.769522 0.000000 10.436275 11.332333 10.767620 11.126826 12.234062 4.785741 10.163228 3.676322 2.467957 0.000000 8.502487 8.893343 9.371048 9.178031 10.670896 2.650083 9.091636 2.959909 2.349296 4.179683 0.000000 8.779699 9.880024 8.884415 9.491345 10.516843 4.076491 8.280822 2.741508 4.181183 2.338734 4.854900 0.000000 12.282846 13.008314 12.772386 12.946363 14.101006 6.297814 12.177490 5.487207 2.329815 2.328621 4.678619 4.667139 0.000000 1.873532 2.847538 2.859890 2.956393 4.971894 4.203365 3.455602 4.969929 8.456417 8.619219 6.666723 7.087158 10.420488 0.000000 2.833777 4.116592 3.179000 3.749437 5.353717 3.791735 3.290969 4.202187 7.905371 7.707392 6.425236 5.957177 9.678801 1.406605 0.000000 2.807941 3.070834 4.068211 3.713011 5.782058 3.717137 4.610019 4.781636 7.883624 8.441261 5.861156 7.249288 10.007080 1.405155 2.482486 0.000000 4.655286 5.380141 5.414064 5.474197 7.123102 1.423718 5.347437 2.323863 5.673783 5.993842 3.990233 4.844837 7.666652 2.782890 2.457421 2.460577 0.000000 4.136363 5.230238 4.549742 4.969155 6.460501 2.526883 4.380188 2.798872 6.522739 6.322078 5.173945 4.682833 8.273497 2.407860 1.405378 2.848699 1.426968 0.000000 4.118510 4.460644 5.206484 4.939752 6.814223 2.408061 5.431627 3.601405 6.492755 7.189512 4.454966 6.231847 8.649313 2.404570 2.842444 1.407620 1.423973 2.464895 0.000000 2.881065 4.005200 3.371543 1.388287 1.374059 7.199111 1.370082 7.740654 11.229372 11.121276 9.595338 9.366525 13.030379 3.667644 4.004698 4.612620 5.895730 5.170210 5.648119 0.000000 5.194766 6.209365 5.437214 3.575698 1.366429 8.980463 2.816765 9.374470 12.723308 12.455540 11.262851 10.678913 14.367028 5.911396 6.024260 6.801688 7.808219 7.027618 7.696555 2.335273 0.000000 8.170388 8.959858 8.680396 8.891766 10.193912 2.320851 8.231400 1.375354 2.473594 2.469396 2.428045 2.433214 4.116875 6.313957 5.577126 6.009973 3.593723 4.173155 4.728280 9.044853 10.589261 0.000000 5.405690 6.689226 5.413963 4.098957 2.422658 8.551457 2.438404 8.752645 12.136213 11.626030 10.885416 9.749791 13.622411 5.837395 5.613198 6.865215 7.450784 6.504030 7.600196 2.711622 1.422919 9.934425 0.000000 4.500845 5.957131 4.416752 3.579370 2.773462 7.376008 1.364134 7.528779 11.031703 10.464450 9.808498 8.520472 12.520425 4.714807 4.311455 5.846851 6.253700 5.203412 6.520754 2.305471 2.424003 8.748756 1.409936 0.000000 6.509652 7.340197 6.785792 4.786776 2.458060 10.341234 4.326703 10.759050 13.995250 13.773208 12.524803 12.051195 15.629361 7.319514 7.509180 8.115220 9.203032 8.488883 9.022290 3.712064 1.510603 11.936933 2.567768 3.832921 0.000000 8.966496 9.556954 9.652046 9.658868 11.031468 2.891894 9.249265 2.545481 1.366316 2.819250 1.360437 3.721444 3.562076 7.095092 6.584965 6.522464 4.313651 5.219470 5.136750 9.926464 11.499017 1.459149 10.958422 9.833961 12.795343 0.000000 9.097059 10.033031 9.411593 9.807256 10.952027 3.632856 8.850046 2.411726 2.816024 1.359429 3.713868 1.365204 3.554876 7.294772 6.353163 7.191802 4.732407 4.973657 5.997961 9.810729 11.208603 1.455820 10.397461 9.200327 12.558401 2.464254 0.000000 10.913063 11.654049 11.408389 11.591719 12.786588 4.947240 10.851066 4.117340 1.370816 1.377674 3.573727 3.572993 1.370646 9.051899 8.312050 8.662590 6.303605 6.906677 7.318445 11.694251 13.088205 2.746252 12.366734 11.239983 14.376100 2.322514 2.320794 0.000000 2.940517 4.446398 2.767564 3.746970 5.070977 4.710503 2.784964 4.907071 8.669338 8.204593 7.359123 6.247823 10.294941 2.170316 1.093228 3.458196 3.462700 2.192807 3.934947 3.731327 5.601637 6.260205 5.044166 3.675873 7.111323 7.390656 6.847318 8.944468 0.000000 2.907102 2.579847 4.352563 3.710562 5.867145 4.600289 5.120157 5.755213 8.627583 9.376313 6.477045 8.293710 10.822627 2.175820 3.463275 1.094240 3.463675 3.942285 2.193033 4.832611 7.017976 6.919249 7.291883 6.410327 8.226392 7.286396 8.163944 9.501334 4.342775 0.000000 2.430208 2.624413 3.487055 1.027769 2.481249 7.578886 3.285645 8.404341 11.733640 11.995729 9.808309 10.434594 13.744163 3.714499 4.676653 4.232990 6.235302 5.868818 5.522475 2.079919 3.842548 9.708521 4.656564 4.382452 4.803445 10.387735 10.688998 12.394455 4.735054 3.966800 0.000000 5.008973 6.217431 5.175916 5.774016 7.031943 2.777865 4.782857 2.500353 6.247297 5.660362 5.283242 3.790655 7.762222 3.409905 2.175998 3.941062 2.177189 1.092563 3.448325 5.771895 7.425351 3.790080 6.707748 5.371939 8.889685 5.043061 4.302703 6.420941 2.545477 5.034753 6.727236 0.000000 4.986459 5.055441 6.172348 5.735172 7.603748 2.582679 6.411378 3.908258 6.188182 7.254304 3.961451 6.640865 8.448937 3.408799 3.936622 2.179034 2.173178 3.448721 1.094443 6.518881 8.520082 4.799270 8.504007 7.491993 9.778141 4.887451 6.185516 7.175470 5.029304 2.544267 6.195473 4.339570 0.000000 6.463100 7.775060 6.374310 5.191731 3.414810 9.261383 3.422340 9.347270 12.643049 11.990502 11.541277 10.099203 13.996711 6.818216 6.466708 7.852704 8.243316 7.255311 8.502085 3.804358 2.197824 10.465189 1.092793 2.185124 2.813936 11.524204 10.811135 12.784779 5.844130 8.325976 5.732237 7.330918 9.404551 0.000000 5.063676 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7.958531 7.130924 5.470940 3.185400 11.134230 4.845413 11.484104 14.805860 14.449702 13.396396 12.628676 16.377512 8.007188 8.117979 8.910779 9.970311 9.148345 9.850836 4.357068 2.167003 12.678493 2.896436 4.208003 1.105814 13.607962 13.226160 15.123946 7.596678 9.048618 5.500863 9.485542 10.659276 2.887060 5.014116 1.793860 1.780202 0.000000 7.475339 7.851413 8.383607 8.168565 9.727628 1.814740 8.179491 2.533042 3.267058 4.721391 1.044076 4.903750 5.567223 5.651906 5.493605 4.817820 3.038297 4.312757 3.412346 8.635199 10.375294 2.533925 10.050593 8.966954 11.652755 2.039091 3.972667 4.361257 6.469672 5.440973 8.788729 4.574589 2.942433 10.758431 8.866698 11.858196 11.709540 12.522950 0.000000 9.257777 9.523711 10.205172 9.902488 11.409104 3.601771 9.948186 3.979284 2.531805 4.756385 1.019876 5.742301 4.771793 7.459336 7.329666 6.535927 4.875671 6.124509 5.151411 10.374726 12.031988 3.353868 11.718150 10.685102 13.250699 2.056092 4.518657 3.889829 8.295503 7.033888 10.470046 6.286282 4.490462 12.383248 10.566440 13.437443 13.230199 14.156694 1.837715 0.000000 7.823949 8.974392 7.883621 8.552278 9.597345 3.617453 7.322998 2.342633 4.754654 3.255592 4.955754 1.019292 5.562030 6.178204 4.995692 6.453858 4.131946 3.775481 5.549739 8.422715 9.783600 2.584975 8.864104 7.599080 11.183331 4.023469 2.054685 4.373343 5.240574 7.522397 9.509207 2.823610 6.089023 9.254249 6.935787 11.781403 11.246891 11.743655 4.786685 5.921804 0.000000 9.597135 10.756189 9.592030 10.290719 11.210054 5.093611 8.933694 3.758663 4.757749 2.526183 5.742031 1.017244 4.760573 7.962688 6.768139 8.204235 5.827480 5.558952 7.225902 10.083543 11.284348 3.358122 10.271345 9.062071 12.638718 4.526241 2.063594 3.891971 6.946854 9.260573 11.256390 4.596228 7.655535 10.535851 8.298217 13.300928 12.624166 13.162846 5.870755 6.577894 1.784575 0.000000 12.836479 13.645973 13.227500 13.499518 14.579236 6.967443 12.582350 6.023806 3.256070 2.490611 5.582941 4.732893 1.016717 10.993251 10.153449 10.683027 8.286032 8.756249 9.357899 13.508716 14.775014 4.692883 13.951141 12.845344 16.039730 4.381987 3.841500 2.065989 10.685923 11.546344 14.335491 8.140463 9.240426 14.264975 12.250637 16.572945 15.881976 16.744065 6.416990 5.749245 5.705941 4.606127 0.000000 12.779733 13.407068 13.361458 13.431788 14.631763 6.720622 12.796880 6.070756 2.497942 3.257241 4.755585 5.576369 1.016766 10.907958 10.268435 10.377848 8.128146 8.867470 8.989716 13.578974 14.944176 4.699828 14.266158 13.188327 16.183248 3.855429 4.378940 2.066127 10.952805 11.124234 14.184644 8.449535 8.670053 14.670450 12.723578 16.613497 16.025070 16.972314 5.733875 4.628679 6.423657 5.740938 1.776533 0.000000 C15H16N10O2S 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 0 0 0 0 0 0 0 0 0 0 0 384.29129999999975 AuxInfo=1/0/N:25,18,19,15,16,23,24,21,17,14,22,26,27,28,20,11,12,13,7,5,9,10,6,8,4,2,3,1/E:(2,3)(4,5)(12,13)(16,17)(21,22)(26,27)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.2,24.2,26.1,27.1/rA:44SO1O1NN2N2N2N2N2N2NNNC3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s6;;;;;;s1;s14;s14;s6;s15s17;s16s17;s4s5s7;s5;s8;s21;s7s23;s21;s9s11s22;s10s12s22;s9s10s13;s15;s16;s4;s18;s19;s23;s24;s25;s25;s25;s11;s11;s12;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3220115 0.0567421 0.0520977 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= 20910 NPrTT= 107588 LenC2= 15062 LenP2D= 45444. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 320 RedAO= T EigKep= 6.63D-04 NBF= 320 NBsUse= 320 1.00D-06 EigRej= -1.00D+00 NBFU= 320 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= 296 296 296 296 296 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1674.62441605313 -1674.80994233551 -0.185526282386 -1674.41828378496 0.391658550552 -1674.36653575850 0.051748026466 -1674.36653698905 -0.000001230555 -1668.25158883650 6.114948152547 -1674.51047039897 -6.258881562464 -1675.03131834755 -0.520847948583 -1675.28073575187 -0.249417404324 -1675.33556835711 -0.054832605232 -1675.37965912562 -0.044090768512 -1675.38823598104 -0.008576855420 -1675.38888952305 -0.000653542014 -1675.38905615935 -0.000166636300 -1675.38906968277 -0.000013523422 -1675.38907210218 -0.000002419407 -1675.38907266967 -0.000000567493 -1675.38907273383 -0.000000064160 -1675.38907273821 -0.000000004375 -1675.38907273895 -0.000000000742 -1675.38907273890 0.000000000047 -1675.38907273901 -0.000000000106 -1675.38907274 22 1.668587767968e+03 -9.007219857496e+03 3.122310408910e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 330202 IEndB= 330202 NGot= 939524096 MDV= 939313255 LenX= 939313255 LenY= 939210414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.25D-14 1.00D-09 XBig12= 2.35D+03 3.79D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.25D-14 1.00D-09 XBig12= 5.35D+02 4.46D+00. 132 vectors produced by pass 2 Test12= 2.25D-14 1.00D-09 XBig12= 1.87D+00 1.75D-01. 132 vectors produced by pass 3 Test12= 2.25D-14 1.00D-09 XBig12= 1.30D-03 3.25D-03. 121 vectors produced by pass 4 Test12= 2.25D-14 1.00D-09 XBig12= 4.08D-07 5.80D-05. 28 vectors produced by pass 5 Test12= 2.25D-14 1.00D-09 XBig12= 3.89D-11 5.51D-07. 3 vectors produced by pass 6 Test12= 2.25D-14 1.00D-09 XBig12= 6.20D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 680 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 581.710 -47.732 272.272 4.049 42.034 197.050 1071.135 -193.786 594.790 -0.657 158.778 453.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6161.400S 2018-03-16T10:23:05.000+01:00 -88.31129 -18.76887 -18.76478 -14.05321 -14.04112 -14.03821 -14.03108 -14.03073 -14.02138 -14.01144 -14.01099 -13.99945 -13.99731 -10.01937 -10.01472 -10.00435 -10.00185 -9.97086 -9.95923 -9.95846 -9.95551 -9.94916 -9.93429 -9.93202 -9.92577 -9.92274 -9.92113 -9.90251 -7.90130 -5.92093 -5.92008 -5.91835 -0.98287 -0.95014 -0.93129 -0.92954 -0.88447 -0.88287 -0.86917 -0.83753 -0.82849 -0.81801 -0.80926 -0.79430 -0.76265 -0.72585 -0.70408 -0.70065 -0.66734 -0.65855 -0.62723 -0.60172 -0.60007 -0.59034 -0.57424 -0.56695 -0.55071 -0.53205 -0.52246 -0.50637 -0.49852 -0.49137 -0.48728 -0.47803 -0.45955 -0.44515 -0.43909 -0.43718 -0.43342 -0.42416 -0.41846 -0.41497 -0.41062 -0.40648 -0.39874 -0.39448 -0.38722 -0.38088 -0.37670 -0.37039 -0.36726 -0.34883 -0.34620 -0.34461 -0.33927 -0.32454 -0.32121 -0.30008 -0.28137 -0.27739 -0.27093 -0.26079 -0.25528 -0.24969 -0.24872 -0.24199 -0.23846 -0.23165 -0.21900 -0.21817 -0.21570 -0.20835 -0.19656 -0.19555 -0.11906 -0.09405 -0.07682 -0.06107 -0.05511 -0.05135 -0.03695 -0.02247 -0.00551 0.00580 0.01948 0.05287 0.06085 0.06765 0.07642 0.08415 0.08991 0.09060 0.09442 0.09876 0.10181 0.10601 0.10947 0.11688 0.12663 0.12900 0.14589 0.15031 0.15358 0.15491 0.16057 0.16784 0.17696 0.18002 0.18571 0.19323 0.19629 0.19785 0.20567 0.22674 0.23202 0.23305 0.23856 0.24103 0.24164 0.24419 0.25419 0.25863 0.25905 0.26453 0.27128 0.27417 0.28315 0.29195 0.30339 0.30410 0.30965 0.31627 0.32038 0.32209 0.32559 0.32832 0.33012 0.33527 0.34295 0.34419 0.34674 0.35376 0.35831 0.36272 0.36549 0.36812 0.37768 0.38353 0.38835 0.39199 0.39301 0.39818 0.40288 0.40488 0.41051 0.41324 0.41783 0.42314 0.42606 0.43258 0.43678 0.44539 0.45257 0.45466 0.45835 0.46712 0.47063 0.47955 0.49422 0.49646 0.50191 0.50937 0.52048 0.53817 0.53905 0.54894 0.55872 0.57026 0.57295 0.57745 0.58427 0.59348 0.60415 0.60818 0.61905 0.62732 0.63019 0.63140 0.63869 0.64541 0.65051 0.66238 0.67302 0.67619 0.68009 0.68920 0.69633 0.72309 0.72550 0.72858 0.75183 0.76005 0.77407 0.77878 0.78628 0.79138 0.80488 0.82280 0.83332 0.84626 0.85477 0.86003 0.86884 0.87815 0.88175 0.89128 0.89837 0.90880 0.92102 0.92332 0.92902 0.94896 0.97036 0.98378 0.99509 1.00564 1.01858 1.03723 1.04672 1.05492 1.05780 1.06993 1.07537 1.09242 1.10383 1.12572 1.14328 1.15529 1.16634 1.20307 1.22714 1.24011 1.25873 1.26961 1.30224 1.33235 1.34399 1.36985 1.38010 1.40535 1.43358 1.43955 1.45226 1.48334 1.50245 1.53489 1.57145 1.60154 5.06004 5.09087 5.14187 7.39215 22.26513 22.31007 22.34243 22.42928 22.43984 22.50818 22.53300 22.55214 22.55930 22.61605 22.61795 22.66309 22.67139 22.70243 22.76319 31.43511 31.45560 31.45899 31.47703 31.48813 31.52032 31.53447 31.54325 31.55491 31.59662 41.43361 41.45394 191.63361 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 34 35 36 37 38 39 40 41 42 43 44 S O O N N N N N N N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.989203 -0.539853 -0.489199 -0.614230 -0.083323 -0.259923 -0.047166 -0.079987 -0.103733 -0.112579 -0.613132 -0.607400 -0.575871 -0.075614 -0.151083 -0.228948 0.275043 -0.321247 -0.357442 0.075489 0.248402 -0.084839 -0.288914 -0.252849 -0.769100 0.185278 0.173138 0.012171 0.286546 0.288171 0.363231 0.256052 0.248056 0.238318 0.241924 0.257204 0.232664 0.235684 0.384132 0.319435 0.345252 0.330483 0.335368 0.335188 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 22 23 24 25 26 27 28 S O O N N N N N N N N N N C C C C C C C C C C C C C C C 0.989203 -0.539853 -0.489199 -0.250998 -0.083323 -0.259923 -0.047166 -0.079987 -0.103733 -0.112579 0.090435 0.068335 0.094685 -0.075614 0.135464 0.059223 0.275043 -0.065195 -0.109386 0.075489 0.248402 -0.084839 -0.050596 -0.010925 -0.043549 0.185278 0.173138 0.012171 0.00000 -2.13457582e+00 2.45587370e+00 -8.28803203e-01 5.81709912e+02 -4.77316634e+01 2.72272402e+02 4.04913876e+00 4.20341413e+01 1.97050317e+02 -59.8110 -2.5788 0.0001 0.0012 0.0015 2.5476 6.5269 10.4447 13.9628 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -59.7872 10.1988 13.8682 27.9731 34.7100 46.6144 60.7812 66.9038 84.6523 111.7257 127.8555 147.0443 174.8667 179.0453 197.2703 202.3223 206.9535 212.8427 228.0386 239.7823 266.7314 286.4146 318.5005 326.4152 344.1208 357.6011 362.8030 389.9299 410.1614 424.8294 442.0501 451.8797 470.7493 503.2185 520.6099 527.6556 529.3415 530.9431 532.6113 538.7231 560.5750 574.3710 606.5400 615.6427 617.8308 620.5652 627.5334 629.8174 665.4885 680.0410 695.5986 721.4111 731.0558 772.0907 790.3915 790.8977 794.0913 812.9506 827.9902 830.6398 853.0505 879.3742 905.2703 908.8803 923.4007 952.9292 960.6457 967.9380 972.4731 975.0863 978.5600 983.1715 1013.1116 1043.3852 1046.9616 1092.1541 1105.4952 1125.4320 1142.7685 1164.9439 1182.6972 1198.7722 1205.7113 1259.7625 1266.3952 1283.9570 1286.8819 1315.9061 1344.5746 1373.6762 1389.1725 1390.8732 1407.7679 1415.7547 1427.8383 1431.9571 1447.5047 1457.3487 1459.1606 1466.3615 1489.2849 1505.0483 1534.2456 1549.1434 1558.0265 1574.9486 1581.5621 1591.4208 1595.7164 1624.1299 2988.9995 3068.6795 3122.4948 3125.8396 3139.1679 3152.5806 3168.8831 3171.5135 3176.8310 3186.2850 3508.1124 3523.8073 3554.1554 3599.8609 3687.6717 3714.3502 1.0206 5.5855 5.7133 5.5899 4.9114 5.0905 5.2439 6.3882 7.2519 6.6960 8.1521 8.9167 7.8690 6.2088 4.5885 5.2292 7.7296 8.7840 6.2784 7.2997 8.4803 5.4933 2.8941 5.2177 3.7618 6.3958 4.0497 4.3850 3.1458 7.8823 3.5908 7.3929 4.5474 1.2243 6.8482 1.8275 1.5915 4.6181 2.5769 2.5433 1.0587 4.1593 3.6734 1.3842 5.8227 1.1083 6.0833 6.7466 5.9219 6.4907 2.9841 8.0503 3.7551 5.6887 7.4669 6.0457 8.1404 12.9943 1.2815 1.3015 1.6394 7.4060 1.1164 4.4792 2.7516 10.0779 3.1117 1.3821 1.4107 2.0350 1.3954 4.4650 2.1440 2.4753 1.6054 1.5664 1.3670 2.0569 2.4354 1.4192 2.3285 3.5723 2.3742 2.4411 4.2359 2.7529 1.4237 1.9203 9.1448 6.8768 1.3475 4.5585 4.2910 2.2896 2.6286 3.6928 4.6611 2.2044 1.2766 1.0491 2.2227 2.1276 5.2290 5.3373 2.4815 5.2540 3.3992 3.4974 2.1526 2.2691 1.0381 1.0971 1.0986 1.0684 1.0905 1.0881 1.0875 1.0971 1.0970 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