Gaussian 09 GINC-KIMIK2026 CBGUSER 000243393 EM64L-G09RevD.01 20-Jan-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 330.29849999999976 0 1 AuxInfo=1/0/N:25,20,23,24,18,19,17,16,21,22,10,11,13,12,15,7,9,8,14,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:40SO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s1;s5s8;s7;s7;s8;s9;s2s4;s14;s12;s13s16;s10;s11;s18s19;s15;s15;s21;s22;s23s24;s4;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12427.inp" -scrdir="/scratch/" chk=000243393.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 000243393 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 5 5 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 6 8 14 4 6 7 14 26 6 9 10 11 9 12 13 18 27 19 28 16 29 17 30 15 21 22 17 31 32 20 33 20 34 35 23 36 24 37 25 38 25 39 40 1.8119 1.7488 1.2118 1.412 1.4179 1.4734 1.4167 1.0259 1.3115 1.422 1.4014 1.4026 1.4236 1.3892 1.4028 1.3967 1.0962 1.3975 1.0893 1.3974 1.0883 1.3941 1.0893 1.4971 1.401 1.4005 1.4065 1.0889 1.0902 1.3993 1.0895 1.3991 1.089 1.089 1.3976 1.091 1.3978 1.0908 1.3992 1.0895 1.3991 1.0894 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 6 3 3 14 6 1 1 3 3 3 10 1 1 9 5 5 8 7 7 18 7 7 19 8 8 16 9 9 17 2 2 4 14 14 21 12 12 17 13 13 16 10 10 20 11 11 20 18 18 19 15 15 23 15 15 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 8 6 7 7 14 26 26 9 3 5 5 10 11 11 9 12 12 8 13 13 18 27 27 19 28 28 16 29 29 17 30 30 4 15 15 21 22 22 17 31 31 16 32 32 20 33 33 20 34 34 19 35 35 23 36 36 24 37 37 25 38 38 25 39 39 24 40 40 89.262 112.7792 114.3315 116.7097 125.343 111.6166 122.2665 111.0817 116.5682 114.7175 128.1694 122.8254 115.6738 121.4969 109.6842 128.8155 121.5003 115.2492 124.7124 120.0368 118.9049 120.1934 120.9017 118.7809 120.4575 120.7563 117.941 121.2333 120.8257 118.1613 119.9822 121.8565 122.0969 125.803 112.0937 118.8445 120.4286 120.6974 121.0203 119.6266 119.3531 121.34 119.467 119.1929 120.255 119.6353 120.1094 120.3179 119.6861 119.9952 120.2443 119.8829 119.8724 119.4662 120.1647 120.3669 119.4692 120.2939 120.2333 120.0828 119.8626 120.0537 120.0864 119.8675 120.0457 120.1957 119.8959 119.9079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 D99 D100 8 8 6 6 6 6 7 7 4 4 7 7 4 4 6 6 3 3 26 26 9 9 6 6 3 3 11 11 3 3 10 10 1 1 12 12 1 1 9 9 5 5 8 8 7 7 27 27 7 7 28 28 8 8 29 29 9 9 30 30 2 2 4 4 14 14 22 22 14 14 21 21 12 12 31 31 10 10 33 33 11 11 34 34 15 15 36 36 15 15 37 37 21 21 38 38 22 22 39 39 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 8 8 4 4 4 4 6 6 6 6 7 7 7 7 14 14 14 14 6 6 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 15 15 15 15 21 21 21 21 22 22 22 22 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 3 5 9 12 14 26 14 26 1 5 1 5 10 11 10 11 2 15 2 15 1 3 8 13 18 27 18 27 19 28 19 28 5 13 5 13 16 29 16 29 17 30 17 30 20 33 20 33 20 34 20 34 17 31 17 31 16 32 16 32 21 22 21 22 23 36 23 36 24 37 24 37 13 32 13 32 19 35 19 35 18 35 18 35 25 38 25 38 25 39 25 39 24 40 24 40 23 40 23 40 -171.9078 0.3275 0.1424 -179.7794 -69.7751 120.1605 66.6856 -103.3789 -31.1838 157.7971 -166.5444 22.4365 -77.0425 103.6655 57.6418 -121.6502 3.8215 -177.0473 172.8863 -7.9826 -0.6895 170.4689 0.8173 -179.6358 -179.2232 0.7638 0.0284 -179.9845 179.3159 0.1396 0.0137 -179.1627 -0.5629 179.8673 179.3656 -0.2042 -179.9099 0.1079 0.1765 -179.8057 -179.4147 0.4924 0.1119 -179.9809 -0.0933 179.6865 179.9197 -0.3005 0.0089 -179.6794 179.1827 -0.5056 -0.0648 179.9765 179.9174 -0.0413 -0.0028 179.9481 -179.9081 0.0428 -65.9771 112.0628 114.9304 -67.0297 178.5987 -0.8625 0.5642 -178.897 -178.3906 0.9211 -0.3873 178.9244 -0.0216 -179.9726 179.9372 -0.0138 0.1169 179.8665 -179.6619 0.0877 -0.0739 -179.8235 179.6135 -0.1362 -0.3317 -179.9963 179.1283 -0.5362 -0.0222 179.7529 -179.3343 0.4408 -0.0724 -179.8264 179.5915 -0.1625 0.251 -179.995 -179.5237 0.2304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 14260 LenP2D= 43962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.82D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00416 0.00475 0.00618 0.00873 0.01237 0.01498 0.01650 0.01732 0.01810 0.01844 0.01895 0.02032 0.02041 0.02055 0.02079 0.02081 0.02084 0.02094 0.02098 0.02100 0.02102 0.02103 0.02106 0.02107 0.02113 0.02118 0.02120 0.02138 0.02157 0.02174 0.02204 0.02220 0.02304 0.02658 0.02761 0.02930 0.04509 0.14324 0.14546 0.15615 0.15780 0.15918 0.15969 0.15995 0.15999 0.16000 0.16001 0.16003 0.16016 0.16028 0.16057 0.16161 0.17613 0.20624 0.21562 0.21973 0.22003 0.22100 0.22153 0.22398 0.22566 0.23270 0.23565 0.24249 0.24658 0.24880 0.25018 0.25894 0.26158 0.27693 0.28317 0.31048 0.33364 0.34018 0.34704 0.34756 0.34803 0.34813 0.34854 0.34861 0.34876 0.34885 0.34892 0.34931 0.34945 0.34949 0.35006 0.37477 0.38367 0.39837 0.41047 0.41111 0.41686 0.41946 0.42083 0.42225 0.43253 0.43485 0.43936 0.45022 0.45355 0.45410 0.45514 0.45590 0.45771 0.45894 0.45924 0.46975 0.47176 0.47919 0.49892 0.60001 0.69517 0.90421 RFO step: Lambda=-3.49102685D-07. 1 2 3 0.00184711 0.00000189 0.00000000 0.00000088 0.00000041 0.00000041 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 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 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 D96 D97 D98 D99 D100 3.54150 3.43638 2.37768 2.64835 2.63972 2.73114 2.67286 1.93471 2.48539 2.66184 2.68385 2.68361 2.70960 2.65745 2.67198 2.66413 2.06567 2.66596 2.06074 2.67402 2.06799 2.66475 2.06714 2.84107 2.68096 2.68444 2.68234 2.06955 2.06979 2.66999 2.07045 2.66986 2.07081 2.06926 2.66365 2.06913 2.66839 2.07226 2.67482 2.06957 2.67248 2.06975 2.07022 1.50477 2.00777 2.06252 2.21252 2.11491 2.03595 2.11528 1.95694 2.04226 2.01674 2.22388 2.07080 2.12426 2.08794 1.92937 2.23007 2.12371 2.01694 2.18131 2.08493 2.09527 2.10531 2.08249 2.08455 2.08497 2.11361 2.06151 2.11966 2.10201 2.07793 2.08184 2.12341 2.12745 2.16059 1.99509 2.04619 2.15027 2.08645 2.10784 2.08337 2.09197 2.11045 2.08663 2.08610 2.10666 2.07834 2.09817 2.11676 2.07205 2.09437 2.07518 2.10281 2.10518 2.09880 2.06642 2.11793 2.09519 2.10779 2.07891 2.09569 2.09258 2.09491 2.09701 2.09129 2.09479 2.09299 2.09609 2.09402 -3.12045 -0.00366 0.00079 -3.13268 -1.60566 1.73104 1.50884 -1.43764 -0.06196 3.10781 3.10944 -0.00397 -0.00543 3.11556 3.10552 -0.05668 -0.01520 3.13664 2.92242 -0.20893 0.00543 3.11920 -0.00481 3.13348 3.11789 -0.04017 -0.00353 3.12159 -3.11736 0.03535 0.00343 -3.12705 0.00195 -3.13653 3.13600 -0.00249 3.13572 -0.00324 0.00307 -3.13588 -3.13772 0.00058 0.00045 3.13875 -0.00022 3.13581 -3.12556 0.01047 0.00041 -3.13870 3.13070 -0.00841 -0.00170 -3.14116 3.13728 -0.00218 0.00088 3.14039 -3.13734 0.00217 -0.42125 2.69487 2.70988 -0.45719 3.13903 0.00662 0.02193 -3.11048 -3.13382 -0.04735 -0.01826 3.06821 -0.00025 -3.13976 3.13919 -0.00032 0.00401 3.14014 -3.13196 0.00417 -0.00411 -3.14023 3.13497 -0.00116 -0.00796 3.13748 3.12418 -0.01357 0.00064 3.12804 -3.08673 0.04067 -0.00980 -3.13803 3.12794 -0.00029 0.01344 -3.14149 -3.11393 0.01432 0.00007 0.00002 0.00002 0.00021 -0.00003 -0.00005 0.00003 0.00001 -0.00004 0.00002 0.00009 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00001 0.00002 0.00005 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00005 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00006 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00011 0.00005 -0.00016 0.00002 -0.00002 -0.00001 -0.00001 0.00004 0.00003 -0.00007 0.00012 -0.00015 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00002 -0.00004 -0.00003 0.00008 0.00001 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00007 -0.00008 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 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0.00000 0.00008 -0.00007 -0.00001 0.00023 -0.00027 0.00004 0.00001 -0.00002 0.00000 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00008 -0.00005 0.00013 0.00012 -0.00010 -0.00002 -0.00004 0.00007 -0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00004 0.00004 -0.00027 0.00023 0.00019 0.00001 -0.00159 -0.00046 -0.00005 0.00109 0.00112 0.00055 -0.00058 -0.00115 0.00085 0.00105 0.00259 0.00280 -0.00007 -0.00026 -0.00125 -0.00144 -0.00059 -0.00004 0.00076 0.00027 -0.00004 -0.00013 -0.00024 -0.00033 -0.00001 -0.00010 0.00020 0.00011 -0.00057 -0.00011 -0.00040 0.00006 0.00027 0.00006 0.00007 -0.00014 0.00040 0.00041 -0.00011 -0.00010 0.00013 0.00004 0.00022 0.00014 -0.00004 0.00012 0.00004 0.00020 -0.00014 -0.00008 0.00006 0.00012 0.00004 0.00005 0.00003 0.00003 -0.00068 -0.00103 -0.00049 -0.00084 -0.00019 -0.00025 0.00015 0.00010 0.00033 0.00024 -0.00002 -0.00012 0.00009 0.00008 0.00003 0.00002 0.00002 0.00008 0.00011 0.00016 -0.00007 -0.00012 -0.00023 -0.00029 -0.00019 -0.00011 -0.00013 -0.00005 -0.00008 -0.00009 0.00002 0.00000 0.00009 0.00014 0.00002 0.00007 0.00004 -0.00001 0.00006 0.00001 0.00006 0.00001 0.00004 0.00042 -0.00002 -0.00015 -0.00007 0.00003 -0.00002 0.00009 0.00021 -0.00001 0.00002 0.00005 -0.00001 -0.00009 0.00002 0.00005 0.00011 0.00000 0.00001 0.00003 0.00001 0.00015 0.00001 -0.00004 0.00004 0.00001 -0.00001 0.00009 0.00002 -0.00009 0.00001 0.00000 -0.00001 0.00000 0.00013 -0.00001 0.00007 0.00001 -0.00003 0.00000 0.00001 -0.00007 0.00007 0.00012 -0.00012 -0.00003 -0.00006 -0.00006 -0.00007 0.00002 0.00010 -0.00011 0.00021 -0.00025 0.00005 0.00007 0.00003 -0.00010 -0.00002 -0.00004 0.00006 -0.00011 -0.00040 0.00050 0.00003 -0.00034 0.00032 0.00006 -0.00007 0.00000 0.00002 -0.00001 -0.00001 0.00016 -0.00015 -0.00001 0.00021 -0.00025 0.00004 0.00001 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00000 -0.00007 0.00007 -0.00011 -0.00007 0.00018 0.00013 -0.00006 -0.00007 -0.00004 0.00004 0.00000 0.00001 0.00005 -0.00006 0.00004 -0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00018 0.00035 0.00007 0.00000 -0.00199 -0.00109 0.00055 0.00145 0.00066 0.00005 -0.00214 -0.00275 -0.00145 -0.00100 0.00143 0.00188 -0.00026 -0.00048 -0.00121 -0.00142 -0.00067 -0.00007 0.00074 0.00034 -0.00001 -0.00029 -0.00044 -0.00072 -0.00007 -0.00025 0.00039 0.00020 -0.00046 -0.00009 -0.00039 -0.00002 0.00018 0.00003 0.00010 -0.00005 0.00036 0.00041 -0.00005 0.00000 0.00020 -0.00005 0.00049 0.00024 -0.00010 0.00003 0.00009 0.00021 -0.00011 -0.00006 0.00004 0.00009 0.00004 0.00006 -0.00001 0.00001 -0.00058 -0.00088 -0.00036 -0.00066 -0.00019 -0.00022 0.00010 0.00007 0.00031 0.00030 0.00001 -0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00009 0.00010 0.00034 0.00035 -0.00014 -0.00015 -0.00027 -0.00028 -0.00015 -0.00010 -0.00012 -0.00007 -0.00007 -0.00008 -0.00006 -0.00007 0.00009 0.00014 0.00004 0.00009 0.00002 -0.00002 0.00003 -0.00002 3.54156 3.43638 2.37772 2.64876 2.63970 2.73100 2.67279 1.93474 2.48537 2.66194 2.68406 2.68361 2.70962 2.65750 2.67197 2.66404 2.06569 2.66601 2.06085 2.67403 2.06800 2.66478 2.06715 2.84122 2.68097 2.68440 2.68237 2.06956 2.06978 2.67007 2.07047 2.66977 2.07082 2.06926 2.66364 2.06913 2.66851 2.07225 2.67489 2.06958 2.67245 2.06975 2.07022 1.50470 2.00784 2.06264 2.21240 2.11487 2.03589 2.11522 1.95687 2.04228 2.01684 2.22377 2.07101 2.12401 2.08800 1.92944 2.23011 2.12361 2.01692 2.18127 2.08499 2.09516 2.10491 2.08299 2.08457 2.08463 2.11393 2.06157 2.11959 2.10202 2.07795 2.08183 2.12340 2.12761 2.16044 1.99508 2.04640 2.15002 2.08648 2.10785 2.08336 2.09197 2.11040 2.08666 2.08613 2.10666 2.07826 2.09824 2.11665 2.07197 2.09455 2.07531 2.10275 2.10511 2.09876 2.06646 2.11793 2.09520 2.10785 2.07885 2.09572 2.09255 2.09491 2.09698 2.09128 2.09484 2.09299 2.09608 2.09404 -3.12063 -0.00330 0.00086 -3.13268 -1.60765 1.72995 1.50939 -1.43619 -0.06130 3.10786 3.10731 -0.00672 -0.00688 3.11455 3.10695 -0.05481 -0.01546 3.13616 2.92121 -0.21035 0.00476 3.11913 -0.00407 3.13382 3.11789 -0.04046 -0.00397 3.12087 -3.11742 0.03510 0.00381 -3.12685 0.00149 -3.13662 3.13560 -0.00251 3.13590 -0.00321 0.00318 -3.13593 -3.13736 0.00099 0.00040 3.13875 -0.00002 3.13576 -3.12507 0.01071 0.00031 -3.13867 3.13079 -0.00820 -0.00182 -3.14123 3.13732 -0.00209 0.00092 3.14045 -3.13735 0.00218 -0.42183 2.69399 2.70951 -0.45785 3.13883 0.00639 0.02203 -3.11041 -3.13350 -0.04706 -0.01825 3.06820 -0.00021 -3.13974 3.13919 -0.00034 0.00409 3.14023 -3.13162 0.00452 -0.00425 -3.14039 3.13470 -0.00143 -0.00811 3.13738 3.12406 -0.01364 0.00057 3.12796 -3.08679 0.04060 -0.00971 -3.13790 3.12798 -0.00021 0.01346 -3.14151 -3.11390 0.01431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000032 0.007537 0.001847 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.477981e-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 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 3 3 3 4 4 5 5 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 6 8 14 4 6 7 14 26 6 9 10 11 9 12 13 18 27 19 28 16 29 17 30 15 21 22 17 31 32 20 33 20 34 35 23 36 24 37 25 38 25 39 40 1.8741 1.8185 1.2582 1.4014 1.3969 1.4453 1.4144 1.0238 1.3152 1.4086 1.4202 1.4201 1.4339 1.4063 1.414 1.4098 1.0931 1.4108 1.0905 1.415 1.0943 1.4101 1.0939 1.5034 1.4187 1.4205 1.4194 1.0952 1.0953 1.4129 1.0956 1.4128 1.0958 1.095 1.4095 1.0949 1.412 1.0966 1.4155 1.0952 1.4142 1.0953 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 4 6 3 3 14 6 1 1 3 3 3 10 1 1 9 5 5 8 7 7 18 7 7 19 8 8 16 9 9 17 2 2 4 14 14 21 12 12 17 13 13 16 10 10 20 11 11 20 18 18 19 15 15 23 15 15 24 21 21 25 22 22 25 23 23 24 1 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 8 6 7 7 14 26 26 9 3 5 5 10 11 11 9 12 12 8 13 13 18 27 27 19 28 28 16 29 29 17 30 30 4 15 15 21 22 22 17 31 31 16 32 32 20 33 33 20 34 34 19 35 35 23 36 36 24 37 37 25 38 38 25 39 39 24 40 40 86.2171 115.0368 118.1739 126.7683 121.1752 116.6515 121.1964 112.1243 117.0126 115.5506 127.4189 118.6483 121.711 119.6303 110.545 127.7738 121.6795 115.5622 124.98 119.4576 120.05 120.6256 119.3177 119.4358 119.4601 121.101 118.1159 121.4474 120.4365 119.0566 119.2807 121.6624 121.894 123.7929 114.3103 117.2379 123.2014 119.5447 120.7703 119.3682 119.8613 120.9199 119.5551 119.5249 120.7028 119.08 120.2164 121.2815 118.7197 119.9987 118.8988 120.4823 120.6182 120.2523 118.3971 121.3484 120.0455 120.7676 119.1128 120.0739 119.896 120.0297 120.15 119.8222 120.0227 119.9197 120.0973 119.9786 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 D96 D97 D98 D99 8 8 6 6 6 6 7 7 4 4 7 7 4 4 6 6 3 3 26 26 9 9 6 6 3 3 11 11 3 3 10 10 1 1 12 12 1 1 9 9 5 5 8 8 7 7 27 27 7 7 28 28 8 8 29 29 9 9 30 30 2 2 4 4 14 14 22 22 14 14 21 21 12 12 31 31 10 10 33 33 11 11 34 34 15 15 36 36 15 15 37 37 21 21 38 38 22 22 39 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 8 8 4 4 4 4 6 6 6 6 7 7 7 7 14 14 14 14 6 6 9 9 10 10 10 10 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 15 15 15 15 21 21 21 21 22 22 22 22 17 17 17 17 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 3 5 9 12 14 26 14 26 1 5 1 5 10 11 10 11 2 15 2 15 1 3 8 13 18 27 18 27 19 28 19 28 5 13 5 13 16 29 16 29 17 30 17 30 20 33 20 33 20 34 20 34 17 31 17 31 16 32 16 32 21 22 21 22 23 36 23 36 24 37 24 37 13 32 13 32 19 35 19 35 18 35 18 35 25 38 25 38 25 39 25 39 24 40 24 40 23 40 23 -178.7884 -0.2095 0.0451 -179.4891 -91.9973 99.1813 86.4504 -82.371 -3.5502 178.0642 178.1581 -0.2276 -0.311 178.5082 177.9332 -3.2475 -0.8709 179.7162 167.4423 -11.9706 0.3113 178.7171 -0.2753 179.5352 178.6422 -2.3014 -0.2023 178.8542 -178.6115 2.0254 0.1964 -179.1667 0.112 -179.7098 179.6793 -0.1425 179.6636 -0.1854 0.1762 -179.6728 -179.778 0.0332 0.0258 179.837 -0.0127 179.6686 -179.0814 0.5998 0.0233 -179.8344 179.3756 -0.482 -0.0976 -179.9753 179.753 -0.1247 0.0504 179.9311 -179.7561 0.1246 -24.1357 154.4049 155.2645 -26.1949 179.8529 0.3791 1.2565 -178.2173 -179.5545 -2.7132 -1.046 175.7954 -0.0145 -179.8952 179.8626 -0.0181 0.2295 179.9165 -179.4481 0.2389 -0.2355 -179.9222 179.6203 -0.0663 -0.4558 179.7646 179.0022 -0.7774 0.0369 179.2238 -176.8566 2.3302 -0.5613 -179.7961 179.218 -0.0168 0.7702 -179.9941 -178.415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.29849999999976 AuxInfo=1/0/N:25,20,23,24,18,19,17,16,21,22,10,11,13,12,15,7,9,8,14,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:40SO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s1;s5s8;s7;s7;s8;s9;s2s4;s14;s12;s13s16;s10;s11;s18s19;s15;s15;s21;s22;s23s24;s4;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.681912 0.000000 2.755254 2.881017 0.000000 2.900305 2.302145 1.412012 0.000000 2.643936 3.998168 2.455410 3.597930 0.000000 1.811882 3.166964 1.417895 2.356807 1.311545 0.000000 4.106415 3.220438 1.473421 2.424693 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0.22197 0.51800 0.24430 0.51802 0.24455 0.51796 0.24465 -3.2016 0.5185 -1.9993 3.8100 -129.9861 -130.9713 -152.3990 1.4887 4.6020 -4.7236 7.7993 6.8142 -14.6135 1.4887 4.6020 -4.7236 -60.0210 -46.8036 47.4209 -19.6796 56.0835 45.9479 -19.5342 -41.0066 6.0024 4.8657 -7301.6294 -4269.9581 -708.6848 -90.0447 236.9721 44.8031 -21.4256 297.0796 50.2762 -2056.0041 -1654.0814 -888.7937 -29.6623 125.7339 4.2209 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 0 330.29849999999976 AuxInfo=1/0/N:25,20,23,24,18,19,17,16,21,22,10,11,13,12,15,7,9,8,14,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:40SO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s1;s5s8;s7;s7;s8;s9;s2s4;s14;s12;s13s16;s10;s11;s18s19;s15;s15;s21;s22;s23s24;s4;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.872301 0.000000 2.800259 2.807763 0.000000 2.870573 2.337569 1.401444 0.000000 2.714434 4.449715 2.431820 3.624070 0.000000 1.874081 3.454069 1.396878 2.360566 1.315213 0.000000 4.205216 3.420154 1.445259 2.442427 3.063250 2.541049 0.000000 1.818452 5.199068 3.880916 4.435993 2.404796 2.523741 5.044692 0.000000 2.681942 5.309317 3.617796 4.580382 1.408587 2.260384 4.446143 1.433858 0.000000 5.227293 3.583098 2.464549 2.787884 4.467532 3.790560 1.420233 6.312899 5.832311 0.000000 4.890904 4.519079 2.502624 3.756542 2.918850 3.029887 1.420107 5.253889 4.297567 2.455212 0.000000 2.901235 6.363214 5.270011 5.713280 3.717198 3.927303 6.450858 1.406261 2.480200 7.713205 6.615088 0.000000 4.033164 6.564987 4.902628 5.959058 2.503397 3.608073 5.523144 2.459529 1.413953 6.940516 5.068710 2.867941 0.000000 3.457829 1.258215 2.452926 1.414417 4.469670 3.255382 3.290379 5.063331 5.328480 3.361679 4.594632 6.241114 6.690782 0.000000 4.286680 2.438778 3.769839 2.451881 5.808886 4.530353 4.593923 6.043914 6.543832 4.393548 5.967438 7.075309 7.937755 1.503429 0.000000 4.167532 7.429853 6.204738 6.853831 4.230428 4.810603 7.216338 2.419793 2.826260 8.564366 7.118954 1.415032 2.461749 7.425594 8.371789 0.000000 4.608113 7.513882 6.051358 6.954128 3.760784 4.682895 6.822279 2.803997 2.434015 8.228102 6.458140 2.464190 1.410124 7.614469 8.743727 1.419431 0.000000 6.557750 4.755913 3.760286 4.197236 5.435195 4.987014 2.451501 7.496140 6.840180 1.409797 2.828340 8.902309 7.799932 4.685667 5.646868 9.641047 9.153701 0.000000 6.293194 5.486773 3.781044 4.885704 4.263042 4.438322 2.444613 6.635163 5.599192 2.815600 1.410765 7.976998 6.207335 5.625722 6.929741 8.393916 7.615798 2.433461 0.000000 7.024666 5.603708 4.287062 5.079916 5.366598 5.262194 2.842428 7.648124 6.755766 2.453134 2.460941 9.031646 7.497234 5.681559 6.812411 9.579081 8.897405 1.412896 1.412831 0.000000 5.538833 2.900733 4.907494 3.699529 6.944545 5.722735 5.526116 7.231993 7.702723 5.108630 6.872125 8.224474 9.062788 2.495080 1.418701 9.501572 9.869388 6.184352 7.691435 7.411900 0.000000 4.314095 3.692575 4.304172 2.919740 6.227525 4.914757 5.275001 6.130116 6.818496 5.144794 6.647422 7.037843 8.228455 2.572390 1.420546 8.403426 8.920282 6.427751 7.671474 7.595043 2.453200 0.000000 6.571111 4.298183 6.170425 4.872048 8.219128 6.960545 6.812279 8.311140 8.909293 6.304453 8.189647 9.203885 10.285956 3.802577 2.452441 10.535493 11.017341 7.323464 8.982620 8.618280 1.409542 2.829501 0.000000 5.579424 4.867756 5.705142 4.312678 7.625296 6.315395 6.613333 7.373829 8.158849 6.337087 8.005166 8.161935 9.560858 3.854738 2.453665 9.557994 10.177373 7.533515 8.968846 8.779695 2.827220 1.412049 2.449573 0.000000 6.592285 5.113353 6.506523 5.119800 8.518807 7.215386 7.281854 8.377621 9.114041 6.839460 8.690552 9.180850 10.513156 4.335661 2.833619 10.565882 11.161171 7.929656 9.557512 9.238420 2.447430 2.449465 1.415453 1.414216 0.000000 3.267496 3.247140 2.073503 1.023803 4.208011 2.969877 2.935650 4.881548 5.109118 3.071568 4.241149 6.100006 6.484077 2.132812 2.620853 7.277136 7.437156 4.416334 5.286921 5.375710 3.941699 2.629527 4.910039 3.939167 4.909945 0.000000 5.196833 3.225810 2.690384 2.424453 5.005927 4.086237 2.189445 6.535789 6.285309 1.093105 3.450854 7.900518 7.509159 2.777109 3.531405 8.889384 8.717233 2.166003 3.908514 3.436508 4.186224 4.274538 5.302330 5.375563 5.813468 2.574388 0.000000 4.556538 4.871158 2.730771 4.119640 2.157714 2.712479 2.174663 4.559613 3.432546 3.440607 1.090495 5.854329 4.047673 4.995678 6.418807 6.212183 5.451055 3.918762 2.183755 3.451953 7.403565 7.033061 8.738336 8.429678 9.193605 4.650905 4.350400 0.000000 3.131861 6.626645 5.798205 5.998376 4.591073 4.553858 7.091127 2.186524 3.477482 8.262583 7.421133 1.094332 3.962242 6.415908 7.040332 2.183753 3.456194 9.526024 8.811516 9.782880 8.158809 6.859286 9.007385 7.850198 8.874245 6.309793 8.317754 6.745382 0.000000 4.847420 6.943834 5.175339 6.383680 2.763734 4.039775 5.515507 3.449019 2.169974 6.925144 4.793577 3.961729 1.093883 7.148888 8.487730 3.461395 2.191894 7.609224 5.754352 7.116451 9.576971 8.873948 10.857007 10.244329 11.161340 6.930210 7.627107 3.711359 5.056045 0.000000 5.067060 8.369178 7.258691 7.837595 5.325406 5.870260 8.301657 3.413824 3.921362 9.640035 8.212612 2.172944 3.449008 8.360426 9.224141 1.095160 2.182234 10.731216 9.480461 10.673073 10.330495 9.188160 11.301937 10.269075 11.279040 8.231546 9.934912 7.297397 2.506515 4.363080 0.000000 5.702332 8.502877 7.028805 7.994314 4.664219 5.687181 7.693717 3.899203 3.427098 9.111154 7.186687 3.450099 2.170662 8.657383 9.816502 2.178702 1.095287 9.952292 8.242283 9.577958 10.924469 10.013298 12.087864 11.272640 12.251330 8.482476 9.664598 6.132976 4.352631 2.524674 2.504476 0.000000 7.387768 5.257094 4.628681 4.814393 6.475720 5.930925 3.438514 8.453764 7.873604 2.165506 3.923903 9.858037 8.871723 5.143313 5.881013 10.654753 10.214073 1.095636 3.431509 2.180557 6.235814 6.658778 7.246887 7.617241 7.878136 4.929601 2.477574 5.014272 10.426749 8.701096 11.739985 11.029889 0.000000 6.967945 6.406188 4.661149 5.862360 4.655118 5.096402 3.431447 7.056374 5.871407 3.911376 2.162597 8.327933 6.238824 6.617536 7.964005 8.569034 7.637825 3.430258 1.095826 2.178320 8.732548 8.699383 10.042775 10.017254 10.626626 6.277093 5.004294 2.500791 9.240617 5.611714 9.631316 8.134254 4.343750 0.000000 8.115001 6.580376 5.382022 6.145235 6.370665 6.338716 3.937433 8.690723 7.740151 3.445865 3.452612 10.063123 8.391005 6.697645 7.776581 10.552015 9.799339 2.182875 2.184264 1.095007 8.285711 8.573771 9.451553 9.708522 10.105744 6.405475 4.339333 4.357765 10.840062 7.920322 11.642433 10.419593 2.519765 2.518433 0.000000 5.869522 2.576231 4.986529 3.988480 6.948576 5.827210 5.433243 7.438216 7.768294 4.984129 6.688159 8.472995 9.070265 2.653959 2.165436 9.670997 9.933097 5.941546 7.415231 7.107988 1.094935 3.435641 2.188956 3.921776 3.448648 4.437939 4.166081 7.244395 8.499485 9.503422 10.526853 10.951480 5.980892 8.423251 7.932785 0.000000 3.644313 4.016432 3.931831 2.662726 5.659809 4.373730 5.029591 5.431520 6.164936 5.108668 6.328734 6.314785 7.561705 2.822957 2.194135 7.676364 8.212944 6.440392 7.435259 7.500164 3.452386 1.096591 3.924856 2.168668 3.436091 2.178986 4.380312 6.610130 6.141816 8.241147 8.454511 9.303875 6.795841 8.417865 8.514689 4.345944 0.000000 7.547454 4.963984 7.067384 5.825035 9.109397 7.883246 7.610659 9.248272 9.817234 7.015779 8.958365 10.128007 11.172008 4.668420 3.443843 11.439748 11.908700 7.921609 9.668504 9.222252 2.173715 3.924656 1.095170 3.442201 2.180472 5.922538 6.021523 9.543762 9.928016 11.717323 12.195386 12.965745 7.748807 10.721247 9.991086 2.525108 5.019828 0.000000 5.960445 5.821710 6.336667 4.982408 8.139889 6.850313 7.295455 7.704700 8.578381 7.072672 8.659948 8.387761 9.960017 4.743493 3.445263 9.792153 10.493664 8.269813 9.649668 9.494024 3.922332 2.175256 3.442342 1.095265 2.179362 4.455823 6.141169 9.038931 7.988815 10.690841 10.442108 11.584315 8.362675 10.682386 10.425246 5.016755 2.490575 4.347608 0.000000 7.580108 6.185598 7.583536 6.190697 9.585585 8.279923 8.346786 9.354076 10.145296 7.855105 9.760099 10.090766 11.541234 5.431034 3.929129 11.489323 12.144035 8.897393 10.601782 10.232536 3.439997 3.441239 2.181481 2.179091 1.095511 5.922285 6.807617 10.274871 9.712803 12.214259 12.157634 13.235207 8.774440 11.677506 11.069352 4.357252 4.337241 2.512896 2.509663 0.000000 0.2509297 0.1455168 0.0972230 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 14108 LenP2D= 43437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.33D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1406.73685682861 -1406.34022304229 0.396633786319 -1407.07490303629 -0.734679994000 -1407.16532762767 -0.090424591372 -1407.20952570669 -0.044198079023 -1407.21940655338 -0.009880846693 -1407.22041590977 -0.001009356390 -1407.22044907400 -0.000033164230 -1407.22047135190 -0.000022277893 -1407.22040344089 0.000067911003 -1407.22040163398 0.000001806913 -1407.22040431433 -0.000002680348 -1407.22040430523 0.000000009099 -1407.22040440156 -0.000000096329 -1407.22040440672 -0.000000005168 -1407.22040440702 -0.000000000292 -1407.22040440711 -0.000000000097 -1407.22040440711 0.000000000000 -1407.22040441 18 1.402198366405e+03 -7.592361370888e+03 2.634108253665e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.25961073e+00 2.04001804e-01 -7.86580818e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033494864 0.024952205 -0.010747979 0.028498537 -0.012749293 0.061313416 0.014822303 -0.003960780 0.028797105 -0.014138770 0.005110741 -0.017726392 0.005085008 -0.004119914 -0.000421169 0.004387425 -0.005267506 -0.005624021 0.002459894 0.006327372 -0.015567104 0.009546151 -0.010055612 0.002864575 -0.007997544 -0.016386547 0.002036140 0.004022259 0.011152793 0.009334647 -0.000135973 0.002046567 -0.002164661 -0.002264964 0.011225908 -0.001529803 -0.000968348 -0.007454582 0.001094182 -0.019250743 0.010070201 -0.060601097 0.007735726 -0.006468382 0.001240577 0.008072714 0.006741025 0.000847327 0.012084327 -0.000171403 0.002479966 -0.000118194 -0.002566293 0.008215378 -0.002317819 -0.008797532 -0.007848011 -0.000820578 -0.010232476 0.002710667 -0.001923234 -0.006977879 0.005510746 0.006868127 0.003736806 -0.005695382 -0.008418494 -0.004940447 0.004169973 -0.000519672 0.009793476 -0.004271095 -0.009785615 0.006267344 -0.001228688 -0.004402055 0.003729512 0.006669092 0.000420306 -0.001649827 -0.002955856 0.000655728 0.002533587 -0.002773736 -0.000849763 0.004130687 -0.000713730 0.000113141 -0.002751587 0.000449883 0.002416198 0.003640686 -0.000048066 0.003489850 -0.000427186 0.000754015 0.000234152 -0.000889032 0.003782154 -0.000495467 -0.003404022 -0.003057261 -0.000190026 -0.004635415 0.001069556 0.000752210 -0.002613595 0.001146885 0.003281786 0.000914035 -0.000964077 -0.003440080 -0.001600608 0.001251674 -0.000104686 0.003771461 -0.001524936 -0.003308952 0.001975512 -0.000274895 0.061313416 0.011271667 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1407.24517085593 -1407.24522233586 -0.000051479928 -1407.24522162298 0.000000712882 -1407.24529048591 -0.000068862934 -1407.24529009374 0.000000392170 -1407.24529095735 -0.000000863613 -1407.24529133890 -0.000000381547 -1407.24529136035 -0.000000021452 -1407.24529136112 -0.000000000768 -1407.24529136121 -0.000000000095 -1407.24529136132 -0.000000000102 -1407.24529136 11 1.401148353527e+03 -7.527262216427e+03 2.601902029934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306094. IVT= 270918 IEndB= 270918 NGot= 939524096 MDV= 73286643 LenX= 73286643 LenY= 73203258 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.119777 -18.754795 -14.097338 -14.079326 -14.006268 -10.024388 -10.008471 -9.959658 -9.946721 -9.942071 -9.940424 -9.934188 -9.929767 -9.929135 -9.926577 -9.925916 -9.917645 -9.910390 -9.909611 -9.909418 -9.908999 -9.908405 -9.905296 -9.902650 -9.898371 -7.720677 -5.742790 -5.738902 -5.731128 -0.991534 -0.946714 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0.269443 0.271544 0.276186 0.280639 0.284485 0.289249 0.297997 0.298262 0.316550 0.318883 0.326430 0.331123 0.332923 0.338612 0.341511 0.344695 0.344856 0.348173 0.349045 0.354810 0.358575 0.359479 0.365505 0.367984 0.373786 0.375947 0.377916 0.382229 0.387989 0.390619 0.396200 0.398082 0.402418 0.405590 0.407087 0.408154 0.411984 0.418253 0.419704 0.424634 0.429594 0.437105 0.443858 0.447145 0.460522 0.469034 0.472578 0.481360 0.491937 0.498647 0.503383 0.512281 0.523911 0.539816 0.550110 0.562274 0.574787 0.582160 0.592996 0.600574 0.607619 0.609576 0.614925 0.619035 0.624943 0.633377 0.640203 0.644540 0.649082 0.652834 0.666426 0.675338 0.694419 0.699050 0.711434 0.720222 0.751099 0.779593 0.787906 0.798640 0.819464 0.844159 0.846282 0.859109 0.877252 0.886286 0.898546 0.910504 0.913306 0.920052 0.931839 0.940394 0.955318 0.974414 0.975865 0.981998 0.989380 0.997477 1.007049 1.016224 1.026946 1.042637 1.061653 1.087337 1.116754 1.127504 1.134780 1.143349 1.150792 1.161418 1.164185 1.198524 1.225101 1.245582 1.275768 1.300132 1.324672 1.377006 1.419971 1.456145 1.466729 1.490336 1.512788 1.544890 1.718127 5.108239 5.134081 5.270165 7.501430 22.260854 22.304293 22.333470 22.452671 22.479663 22.533768 22.535108 22.556141 22.563361 22.572220 22.576754 22.635787 22.642306 22.643727 22.658923 22.664155 22.688531 22.753876 22.770635 22.776886 31.438038 31.514819 31.567124 41.554430 191.773700 121.095885 29.116875 22.046861 22.046343 22.044941 15.956447 15.955565 15.956739 15.954332 15.953156 15.953782 15.954757 15.956028 15.955811 15.955559 15.954669 15.955391 15.956373 15.954426 15.954765 15.956357 15.955864 15.955637 15.956038 15.953913 18.393054 17.454897 17.459712 17.472242 2.118112 2.442997 1.915389 1.826795 1.576493 1.560820 1.696674 2.004827 1.664644 1.619198 1.674792 1.673110 1.688021 1.871590 1.729741 1.662494 1.502915 1.565275 1.548628 1.541174 1.605620 1.564415 1.345439 1.251873 1.501821 1.438127 1.284817 1.398366 1.514782 1.425068 1.376455 1.432865 1.299295 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1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74109 1.22727 0.97898 1.00595 1.09194 0.85569 1.79368 1.79231 1.80835 0.21118 0.21146 0.20939 0.64317 0.62425 0.82466 0.42015 0.43032 0.89369 1.13254 0.85913 0.97740 0.86070 1.19083 1.09423 1.08703 0.38088 0.36521 0.25059 1.15908 0.83115 0.81199 0.73335 0.88617 0.94815 1.24824 0.03623 0.06021 0.38896 1.15916 0.83115 0.81802 0.75777 0.95962 1.13377 0.99724 0.21832 0.39597 0.18674 1.15965 0.83037 0.87491 0.75111 0.91799 1.10618 0.93206 -0.07816 0.29110 0.31004 1.17449 0.81407 0.77134 0.47837 0.87326 0.82615 0.82842 0.01612 0.14856 0.23512 1.17441 0.81404 0.76760 0.30850 0.96185 0.78332 0.82054 -0.16367 -0.08836 0.20716 1.17439 0.81386 0.74146 0.67599 0.82016 0.94093 0.83050 0.01311 0.03923 0.27969 1.17438 0.81397 0.77017 0.30473 0.92192 0.84578 0.82074 -0.23524 -0.01553 0.20318 1.17433 0.81408 0.74907 0.53375 0.91262 0.92917 0.78899 0.14372 0.07497 0.25672 1.17434 0.81405 0.75250 0.55683 0.94884 0.91768 0.76415 0.17765 -0.00457 0.23809 1.17436 0.81411 0.75038 0.54635 0.91039 0.93142 0.77767 0.01024 0.13686 0.23146 1.17437 0.81409 0.75256 0.54516 0.90504 0.94545 0.76832 0.06049 0.15338 0.23888 1.17455 0.81394 0.79404 0.24919 0.85670 0.78947 0.83589 0.11096 0.14460 0.05101 1.17435 0.81392 0.75322 0.46389 0.87338 0.83421 0.90125 -0.02420 0.07936 -0.16256 1.17441 0.81418 0.75474 0.52929 0.91043 0.92714 0.76574 0.04334 0.07730 0.24917 1.17441 0.81417 0.75560 0.51752 0.93918 0.90484 0.76108 0.14337 -0.04840 0.25003 1.17442 0.81413 0.75550 0.52840 0.93740 0.91238 0.75437 0.10341 -0.00505 0.24641 1.17442 0.81410 0.75515 0.53898 0.93198 0.92223 0.74885 0.06445 0.03444 0.24699 1.17440 0.81418 0.75411 0.52949 0.90790 0.93697 0.76376 -0.02303 0.14469 0.24876 1.17441 0.81401 0.75582 0.56557 0.88219 0.81729 0.90495 0.06421 0.20082 0.17688 1.17439 0.81403 0.75165 0.56558 0.90290 0.82193 0.88623 0.15221 0.14912 0.15091 1.17442 0.81414 0.75656 0.52882 0.89786 0.80961 0.89762 0.10814 0.12860 0.10519 1.17441 0.81413 0.75598 0.52377 0.87952 0.82475 0.90018 0.02376 0.19367 0.14183 1.17444 0.81415 0.75939 0.52775 0.90148 0.81411 0.87890 0.14908 0.18310 0.02079 0.48891 0.17795 0.51625 0.24132 0.50523 0.17446 0.51432 0.24253 0.51291 0.23274 0.51527 0.25583 0.51544 0.25507 0.51606 0.25845 0.51579 0.25900 0.51572 0.25531 0.51015 0.21373 0.51591 0.24743 0.51485 0.24844 0.51509 0.25078 0.51495 0.24860 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 S O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.236464 -0.198546 -0.103541 -0.457767 -0.095236 -0.165896 0.414606 -0.329325 0.395894 -0.377414 -0.339566 -0.283252 -0.357734 0.179648 0.293172 -0.245736 -0.211804 -0.221373 -0.231603 -0.251238 -0.356135 -0.368948 -0.220955 -0.232016 -0.223204 0.333139 0.242431 0.320313 0.243152 0.254345 0.228893 0.229483 0.225496 0.225207 0.228967 0.276125 0.236654 0.236716 0.234132 0.236451 0.00000 -1.22844741e+00 6.27032235e-01 -1.15673988e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1224 1.5938 -2.9401 4.5754 -120.0963 -136.2293 -158.8506 -4.0080 0.3467 -3.2715 18.2958 2.1628 -20.4586 -4.0080 0.3467 -3.2715 -46.1375 -55.3936 30.1687 -5.2283 53.5445 30.0810 -41.5631 4.7048 -3.4762 1.3807 -7667.7660 -4665.7487 -692.6412 -200.9317 349.0936 90.4341 -94.5385 556.8906 -27.4516 -1997.3153 -1607.0459 -1065.0288 -25.2060 195.5555 -53.8729 0 -1407.2452914 9.871E-9 4.621E-5 13.6024837,1.6079526,-15.2104363,-2.9798463,0.2577925,-2.4322887 C01 [X(C20H15N3O1S1)] -1.2284474 0.6270322 -1.1567399 @ -0.000034700 0.000091231 -0.000012200 -0.000007897 -0.000005095 0.000027995 0.000196890 -0.000082788 0.000103908 -0.000142245 0.000144885 -0.000035712 -0.000064848 -0.000036601 0.000050884 0.000081755 -0.000112477 -0.000050418 0.000042967 0.000067607 -0.000078464 -0.000049303 -0.000030160 0.000011276 0.000039797 0.000030227 -0.000045043 -0.000138180 -0.000129107 -0.000008501 -0.000007308 0.000000228 0.000037314 0.000010653 0.000012551 0.000011791 -0.000015334 -0.000016995 0.000005465 0.000016715 -0.000016195 -0.000055141 -0.000066843 -0.000015927 0.000083534 0.000003506 0.000019130 -0.000009370 0.000029425 0.000008804 0.000003896 -0.000001722 0.000023755 -0.000016032 -0.000008594 -0.000081519 0.000003230 0.000063603 0.000045885 0.000004949 0.000020398 -0.000005912 -0.000002080 0.000077517 -0.000027604 -0.000024750 -0.000002838 -0.000015234 0.000014163 -0.000060199 0.000032284 -0.000005952 -0.000002211 0.000009896 -0.000028242 -0.000017891 -0.000037980 -0.000002697 0.000029738 0.000045836 0.000022582 0.000028344 0.000075136 -0.000021920 -0.000009587 0.000005293 -0.000003191 0.000001047 0.000002159 -0.000005746 -0.000001818 0.000010873 -0.000000834 -0.000001988 0.000006958 -0.000001651 0.000001150 -0.000002976 0.000006892 0.000013550 0.000011906 0.000007375 0.000004156 -0.000005458 -0.000009371 -0.000007114 0.000000037 0.000003510 -0.000004440 -0.000005014 0.000007671 -0.000008145 -0.000007910 0.000002574 -0.000000219 -0.000003858 -0.000000898 -0.000007790 -0.000005871 0.000009202 330.29849999999976 AuxInfo=1/0/N:25,20,23,24,18,19,17,16,21,22,10,11,13,12,15,7,9,8,14,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:40SO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s1;s5s8;s7;s7;s8;s9;s2s4;s14;s12;s13s16;s10;s11;s18s19;s15;s15;s21;s22;s23s24;s4;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000243393 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H15N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.29849999999976 0 1 AuxInfo=1/0/N:25,20,23,24,18,19,17,16,21,22,10,11,13,12,15,7,9,8,14,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:40SO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s1;s5s8;s7;s7;s8;s9;s2s4;s14;s12;s13s16;s10;s11;s18s19;s15;s15;s21;s22;s23s24;s4;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13975.inp" -scrdir="/scratch/" chk=000243393-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 000243393 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 32 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000222 0.000062 0.073847 0.027199 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178701e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2116.9664908927 288 672 288 90 90 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 40 40 40 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 0 330.29849999999976 AuxInfo=1/0/N:25,20,23,24,18,19,17,16,21,22,10,11,13,12,15,7,9,8,14,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:40SO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s1;s5s8;s7;s7;s8;s9;s2s4;s14;s12;s13s16;s10;s11;s18s19;s15;s15;s21;s22;s23s24;s4;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.872301 0.000000 2.800259 2.807763 0.000000 2.870573 2.337568 1.401444 0.000000 2.714434 4.449715 2.431820 3.624070 0.000000 1.874081 3.454069 1.396879 2.360566 1.315213 0.000000 4.205216 3.420153 1.445259 2.442427 3.063250 2.541049 0.000000 1.818452 5.199069 3.880917 4.435993 2.404796 2.523741 5.044692 0.000000 2.681943 5.309317 3.617796 4.580382 1.408587 2.260384 4.446143 1.433859 0.000000 5.227293 3.583098 2.464549 2.787884 4.467532 3.790561 1.420233 6.312900 5.832311 0.000000 4.890904 4.519079 2.502624 3.756542 2.918850 3.029888 1.420107 5.253890 4.297566 2.455213 0.000000 2.901235 6.363214 5.270011 5.713280 3.717199 3.927303 6.450858 1.406261 2.480201 7.713206 6.615088 0.000000 4.033165 6.564988 4.902628 5.959058 2.503397 3.608073 5.523145 2.459529 1.413953 6.940516 5.068710 2.867942 0.000000 3.457829 1.258215 2.452927 1.414417 4.469670 3.255382 3.290379 5.063331 5.328480 3.361679 4.594632 6.241114 6.690782 0.000000 4.286680 2.438777 3.769839 2.451881 5.808886 4.530353 4.593922 6.043915 6.543832 4.393548 5.967438 7.075309 7.937756 1.503429 0.000000 4.167533 7.429854 6.204739 6.853831 4.230428 4.810603 7.216339 2.419792 2.826261 8.564366 7.118954 1.415032 2.461749 7.425594 8.371790 0.000000 4.608113 7.513882 6.051359 6.954128 3.760784 4.682895 6.822279 2.803997 2.434015 8.228102 6.458140 2.464190 1.410124 7.614469 8.743727 1.419431 0.000000 6.557750 4.755912 3.760286 4.197236 5.435195 4.987015 2.451501 7.496141 6.840180 1.409797 2.828340 8.902309 7.799932 4.685668 5.646868 9.641048 9.153701 0.000000 6.293194 5.486772 3.781044 4.885704 4.263042 4.438323 2.444613 6.635164 5.599192 2.815600 1.410765 7.976999 6.207335 5.625722 6.929741 8.393916 7.615798 2.433461 0.000000 7.024666 5.603707 4.287062 5.079916 5.366598 5.262195 2.842428 7.648125 6.755766 2.453134 2.460941 9.031647 7.497234 5.681560 6.812411 9.579081 8.897406 1.412895 1.412831 0.000000 5.538833 2.900733 4.907494 3.699529 6.944545 5.722735 5.526116 7.231994 7.702724 5.108630 6.872125 8.224474 9.062789 2.495080 1.418701 9.501573 9.869389 6.184352 7.691435 7.411900 0.000000 4.314095 3.692575 4.304173 2.919741 6.227525 4.914757 5.275000 6.130117 6.818496 5.144794 6.647422 7.037844 8.228456 2.572390 1.420546 8.403427 8.920282 6.427752 7.671475 7.595043 2.453201 0.000000 6.571111 4.298183 6.170425 4.872048 8.219128 6.960545 6.812278 8.311141 8.909294 6.304453 8.189647 9.203886 10.285957 3.802578 2.452441 10.535494 11.017342 7.323464 8.982620 8.618280 1.409542 2.829501 0.000000 5.579423 4.867756 5.705142 4.312678 7.625296 6.315394 6.613332 7.373829 8.158848 6.337086 8.005166 8.161935 9.560858 3.854738 2.453664 9.557994 10.177372 7.533516 8.968846 8.779695 2.827220 1.412048 2.449573 0.000000 6.592285 5.113353 6.506524 5.119800 8.518807 7.215386 7.281854 8.377621 9.114042 6.839460 8.690553 9.180850 10.513156 4.335661 2.833619 10.565883 11.161172 7.929657 9.557512 9.238420 2.447430 2.449466 1.415453 1.414217 0.000000 3.267495 3.247139 2.073503 1.023803 4.208010 2.969877 2.935649 4.881548 5.109117 3.071567 4.241148 6.100006 6.484077 2.132813 2.620854 7.277136 7.437156 4.416335 5.286921 5.375710 3.941700 2.629527 4.910039 3.939168 4.909946 0.000000 5.196832 3.225810 2.690384 2.424452 5.005927 4.086238 2.189445 6.535789 6.285309 1.093105 3.450855 7.900518 7.509160 2.777110 3.531404 8.889384 8.717234 2.166004 3.908515 3.436509 4.186224 4.274538 5.302329 5.375563 5.813468 2.574388 0.000000 4.556538 4.871158 2.730771 4.119640 2.157713 2.712479 2.174664 4.559613 3.432546 3.440608 1.090496 5.854328 4.047673 4.995678 6.418807 6.212183 5.451054 3.918762 2.183756 3.451954 7.403566 7.033061 8.738337 8.429678 9.193606 4.650904 4.350401 0.000000 3.131861 6.626645 5.798206 5.998376 4.591073 4.553858 7.091127 2.186523 3.477482 8.262583 7.421134 1.094332 3.962243 6.415909 7.040333 2.183754 3.456194 9.526025 8.811516 9.782881 8.158810 6.859287 9.007386 7.850199 8.874246 6.309793 8.317754 6.745382 0.000000 4.847420 6.943834 5.175339 6.383680 2.763735 4.039775 5.515508 3.449019 2.169974 6.925144 4.793578 3.961729 1.093882 7.148888 8.487730 3.461395 2.191893 7.609225 5.754352 7.116451 9.576971 8.873948 10.857008 10.244329 11.161340 6.930210 7.627107 3.711359 5.056045 0.000000 5.067061 8.369178 7.258692 7.837595 5.325407 5.870260 8.301657 3.413824 3.921363 9.640036 8.212612 2.172944 3.449008 8.360426 9.224141 1.095160 2.182234 10.731217 9.480461 10.673074 10.330495 9.188161 11.301937 10.269075 11.279040 8.231546 9.934913 7.297397 2.506515 4.363080 0.000000 5.702333 8.502878 7.028805 7.994314 4.664220 5.687181 7.693717 3.899202 3.427098 9.111155 7.186688 3.450099 2.170662 8.657383 9.816503 2.178701 1.095287 9.952292 8.242283 9.577958 10.924469 10.013299 12.087864 11.272640 12.251330 8.482476 9.664598 6.132976 4.352630 2.524674 2.504476 0.000000 7.387767 5.257093 4.628680 4.814393 6.475720 5.930925 3.438513 8.453765 7.873604 2.165505 3.923902 9.858037 8.871723 5.143314 5.881013 10.654753 10.214073 1.095636 3.431509 2.180557 6.235814 6.658779 7.246887 7.617242 7.878136 4.929601 2.477575 5.014272 10.426750 8.701096 11.739986 11.029889 0.000000 6.967945 6.406188 4.661148 5.862359 4.655117 5.096403 3.431447 7.056374 5.871406 3.911377 2.162597 8.327932 6.238824 6.617536 7.964005 8.569033 7.637824 3.430258 1.095826 2.178321 8.732547 8.699383 10.042775 10.017254 10.626627 6.277093 5.004294 2.500791 9.240617 5.611714 9.631316 8.134253 4.343750 0.000000 8.115001 6.580375 5.382022 6.145235 6.370665 6.338716 3.937433 8.690724 7.740151 3.445865 3.452612 10.063123 8.391006 6.697646 7.776581 10.552015 9.799339 2.182875 2.184264 1.095007 8.285711 8.573771 9.451553 9.708522 10.105744 6.405475 4.339334 4.357766 10.840062 7.920322 11.642433 10.419593 2.519765 2.518434 0.000000 5.869521 2.576230 4.986529 3.988480 6.948576 5.827210 5.433242 7.438216 7.768294 4.984129 6.688158 8.472995 9.070265 2.653958 2.165436 9.670997 9.933097 5.941546 7.415230 7.107987 1.094935 3.435641 2.188956 3.921776 3.448648 4.437939 4.166080 7.244395 8.499485 9.503422 10.526853 10.951480 5.980892 8.423250 7.932785 0.000000 3.644313 4.016432 3.931831 2.662726 5.659809 4.373730 5.029590 5.431520 6.164935 5.108668 6.328733 6.314785 7.561705 2.822956 2.194134 7.676365 8.212944 6.440392 7.435259 7.500164 3.452386 1.096591 3.924856 2.168668 3.436091 2.178986 4.380311 6.610130 6.141816 8.241147 8.454512 9.303874 6.795841 8.417864 8.514689 4.345943 0.000000 7.547454 4.963984 7.067385 5.825035 9.109397 7.883246 7.610659 9.248272 9.817235 7.015780 8.958365 10.128007 11.172009 4.668420 3.443843 11.439749 11.908700 7.921610 9.668504 9.222253 2.173715 3.924656 1.095170 3.442201 2.180471 5.922539 6.021522 9.543763 9.928017 11.717324 12.195387 12.965745 7.748807 10.721247 9.991086 2.525108 5.019828 0.000000 5.960445 5.821710 6.336667 4.982409 8.139889 6.850313 7.295455 7.704701 8.578382 7.072673 8.659949 8.387761 9.960018 4.743493 3.445263 9.792154 10.493665 8.269814 9.649669 9.494025 3.922332 2.175256 3.442342 1.095265 2.179362 4.455824 6.141168 9.038931 7.988816 10.690842 10.442109 11.584315 8.362676 10.682387 10.425246 5.016755 2.490576 4.347607 0.000000 7.580108 6.185598 7.583536 6.190698 9.585585 8.279923 8.346786 9.354077 10.145296 7.855105 9.760100 10.090767 11.541235 5.431034 3.929129 11.489324 12.144036 8.897393 10.601783 10.232536 3.439998 3.441239 2.181480 2.179092 1.095511 5.922286 6.807616 10.274872 9.712804 12.214259 12.157635 13.235208 8.774440 11.677506 11.069352 4.357252 4.337242 2.512896 2.509663 0.000000 C20H15N3OS 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 0 330.29849999999976 AuxInfo=1/0/N:25,20,23,24,18,19,17,16,21,22,10,11,13,12,15,7,9,8,14,6,5,4,3,2,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,24.1/rA:40SO1NNN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;s1s3s5;s3;s1;s5s8;s7;s7;s8;s9;s2s4;s14;s12;s13s16;s10;s11;s18s19;s15;s15;s21;s22;s23s24;s4;s10;s11;s12;s13;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2509297 0.1455168 0.0972229 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= 17020 NPrTT= 87305 LenC2= 14108 LenP2D= 43437. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.33D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 273 273 273 273 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1406.73440256589 -1406.02303197205 0.711370593843 -1406.84737757234 -0.824345600288 -1407.21164304589 -0.364265473554 -1407.21817590519 -0.006532859304 -1407.24333362617 -0.025157720977 -1407.24491973114 -0.001586104968 -1407.24506598879 -0.000146257647 -1407.24514366658 -0.000077677797 -1407.24514696789 -0.000003301306 -1407.24529754635 -0.000150578457 -1407.24529703307 0.000000513279 -1407.24529834025 -0.000001307181 -1407.24529855080 -0.000000210551 -1407.24529862578 -0.000000074985 -1407.24529863291 -0.000000007125 -1407.24529863309 -0.000000000181 -1407.24529863322 -0.000000000133 -1407.24529863322 0.000000000005 -1407.24529863 19 1.401148372213e+03 -7.527262307380e+03 2.601902145641e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306566. IVT= 271390 IEndB= 271390 NGot= 939524096 MDV= 73286171 LenX= 73286171 LenY= 73202786 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= 41616 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047254. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 8.04D+02 1.38D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.27D+02 2.83D+00. 120 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 1.47D+00 1.16D-01. 120 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.08D-03 2.71D-03. 105 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.11D-07 4.14D-05. 21 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 3.55D-11 4.00D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 4.82D-15 4.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 609 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.943 17.629 308.852 -11.004 18.941 139.773 673.884 3.327 579.342 -34.425 66.815 285.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4599.600S 2018-01-20T23:49:44.000+01:00 -88.11978 -18.75480 -14.09734 -14.07933 -14.00626 -10.02439 -10.00847 -9.95965 -9.94672 -9.94208 -9.94042 -9.93419 -9.92977 -9.92914 -9.92658 -9.92592 -9.91764 -9.91039 -9.90960 -9.90942 -9.90899 -9.90840 -9.90529 -9.90265 -9.89837 -7.72068 -5.74279 -5.73890 -5.73113 -0.99154 -0.94672 -0.89146 -0.81270 -0.79597 -0.77819 -0.76596 -0.73100 -0.70887 -0.69715 -0.69206 -0.67629 -0.67474 -0.65409 -0.61316 -0.58675 -0.57148 -0.55989 -0.55607 -0.54819 -0.54138 -0.53017 -0.50609 -0.49439 -0.47577 -0.45069 -0.44256 -0.43762 -0.43163 -0.42327 -0.40837 -0.40280 -0.39874 -0.39485 -0.39335 -0.39302 -0.38424 -0.37843 -0.37238 -0.36955 -0.35431 -0.34965 -0.33842 -0.33273 -0.32698 -0.32157 -0.32097 -0.31692 -0.30550 -0.30363 -0.27943 -0.26845 -0.25494 -0.25004 -0.24783 -0.23217 -0.22784 -0.22497 -0.22340 -0.21087 -0.18652 -0.09022 -0.06186 -0.05981 -0.03902 -0.03756 -0.03029 -0.02524 -0.01063 0.00518 0.02322 0.04181 0.07175 0.08508 0.09195 0.10093 0.10411 0.10497 0.11539 0.11684 0.12508 0.13133 0.13169 0.13626 0.14058 0.14110 0.14571 0.14920 0.15588 0.16456 0.17318 0.18160 0.18991 0.19659 0.19908 0.21222 0.21705 0.22193 0.22993 0.23807 0.24258 0.24656 0.25260 0.25831 0.26034 0.26947 0.27154 0.27620 0.28068 0.28450 0.28926 0.29803 0.29829 0.31656 0.31885 0.32643 0.33114 0.33292 0.33862 0.34151 0.34468 0.34485 0.34817 0.34904 0.35481 0.35858 0.35950 0.36551 0.36796 0.37380 0.37595 0.37793 0.38224 0.38799 0.39060 0.39617 0.39807 0.40238 0.40559 0.40705 0.40816 0.41199 0.41827 0.41970 0.42463 0.42959 0.43710 0.44384 0.44713 0.46050 0.46903 0.47257 0.48138 0.49192 0.49863 0.50334 0.51227 0.52394 0.53981 0.55011 0.56227 0.57478 0.58217 0.59300 0.60058 0.60764 0.60957 0.61493 0.61903 0.62493 0.63337 0.64018 0.64452 0.64902 0.65281 0.66643 0.67536 0.69441 0.69905 0.71143 0.72023 0.75107 0.77960 0.78790 0.79862 0.81943 0.84417 0.84626 0.85909 0.87726 0.88628 0.89854 0.91053 0.91331 0.92006 0.93184 0.94040 0.95533 0.97443 0.97586 0.98199 0.98936 0.99749 1.00701 1.01621 1.02693 1.04265 1.06165 1.08735 1.11678 1.12752 1.13477 1.14336 1.15079 1.16144 1.16422 1.19851 1.22510 1.24558 1.27573 1.30015 1.32466 1.37703 1.41997 1.45610 1.46673 1.49033 1.51277 1.54492 1.71818 5.10823 5.13408 5.27016 7.50142 22.26086 22.30430 22.33347 22.45267 22.47966 22.53377 22.53511 22.55614 22.56337 22.57222 22.57676 22.63579 22.64231 22.64373 22.65892 22.66416 22.68854 22.75388 22.77064 22.77689 31.43804 31.51482 31.56713 41.55443 191.77370 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 S O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.236728 -0.198559 -0.103618 -0.457870 -0.095217 -0.165901 0.414770 -0.329645 0.395742 -0.377416 -0.339609 -0.283226 -0.357646 0.179846 0.293079 -0.245701 -0.211747 -0.221408 -0.231602 -0.251214 -0.356157 -0.368886 -0.220954 -0.231990 -0.223230 0.333152 0.242428 0.320276 0.243153 0.254339 0.228876 0.229461 0.225502 0.225212 0.228951 0.276100 0.236646 0.236710 0.234151 0.236475 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 S O N N N C C C C C C C C C C C C C C C C C C C C 0.236728 -0.198559 -0.103618 -0.124719 -0.095217 -0.165901 0.414770 -0.329645 0.395742 -0.134988 -0.019333 -0.040073 -0.103308 0.179846 0.293079 -0.016824 0.017714 0.004094 -0.006391 -0.022263 -0.080058 -0.132240 0.015755 0.002161 0.013245 0.00000 1.07769183e+00 -6.01510128e-01 -1.31084568e+00 3.67942746e+02 1.76294710e+01 3.08852284e+02 -1.10040588e+01 1.89410542e+01 1.39772951e+02 -2.2139 -0.0018 -0.0014 -0.0007 4.8097 6.0803 22.1341 26.0936 34.8671 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0636 26.0413 34.8413 39.5341 43.9601 71.4703 89.9796 107.6440 135.6891 168.5167 184.8198 191.0193 230.2769 257.4750 289.5565 293.9329 354.5542 369.1520 377.7868 402.6614 410.7651 413.6841 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